Entering Gaussian System, Link 0=g09 Initial command: /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe /work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122784.inp -scrdir=/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/ Entering Link 1 = /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe PID= 122785. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Mar-2014 ****************************************** %rwf=GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038.rwf,1024GB %Mem=8000MB %NprocShared=8 Will use up to 8 processors via shared memory. --------------------------------- #P B3LYP/6-31G* # Opt Freq NoSymm --------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Thu Mar 27 05:22:26 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) ---------------------------------------------------------------------- GalacEster4b_Geom3_AM1_BOMD_S0_MxPts500_StpSz35000_Micro0_Seed1-0 inpu t0411.dat, no previous checkpoint file, 21/03/2014 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 7.41005 -0.54116 -0.90667 6 5.54551 0.65794 -0.06324 6 5.5943 1.59028 -1.28424 6 7.05725 1.77295 -1.74548 6 7.87324 0.53551 -1.56495 1 5.14375 2.58194 -0.98804 1 7.03995 2.0387 -2.84415 1 8.88803 0.54543 -1.99253 1 5.99642 1.1487 0.84189 8 6.17014 -0.61512 -0.30098 8 4.21143 0.23211 0.11563 8 4.79462 1.12993 -2.35034 1 4.98281 0.18884 -2.46622 8 7.6924 2.80535 -1.00639 1 7.23051 3.62631 -1.22068 6 8.16301 -1.8078 -0.79307 8 7.45885 -2.8099 -0.19253 8 9.31073 -2.02633 -1.18544 6 8.13817 -4.06029 -0.04207 1 8.41113 -4.46698 -1.04524 1 9.05494 -3.9226 0.57982 1 7.38273 -4.70364 0.47322 6 2.75838 0.84816 1.94466 6 1.45308 -0.2722 0.28403 6 2.06881 -1.66741 0.52236 6 3.30196 -1.55277 1.44331 6 3.85317 -0.11506 1.45733 1 2.68263 0.7938 3.07129 1 2.36695 -2.10706 -0.47277 1 3.0109 -1.83356 2.49774 1 4.74148 -0.05516 2.143 1 2.01313 0.26087 -0.5438 8 1.45649 0.49916 1.48621 8 0.11578 -0.24269 -0.14044 8 1.12741 -2.58508 1.03546 1 0.93421 -2.33496 1.94857 8 4.29358 -2.48622 1.09395 1 4.74875 -2.16709 0.29867 6 3.06833 2.28559 1.56686 8 2.05498 3.15016 1.33268 8 4.19983 2.76757 1.47084 6 -1.99623 0.49512 0.76526 6 -3.44189 -0.63891 -0.73493 6 -3.06095 -1.87094 0.11371 6 -1.53701 -1.94765 0.32633 6 -0.91562 -0.6037 0.78202 1 -2.7405 0.26827 1.58831 1 -3.40151 -2.79051 -0.44062 1 -1.32641 -2.71933 1.12156 1 -0.51584 -0.68919 1.82708 1 -3.35552 -0.8411 -1.83773 8 -2.66133 0.51773 -0.49618 8 -4.74082 -0.24425 -0.32151 8 -3.65098 -1.82759 1.39777 1 -4.61298 -1.86971 1.27151 8 -1.01707 -2.39234 -0.91174 1 -0.05215 -2.36624 -0.84031 6 -1.44122 1.87188 1.02015 8 -1.81173 2.80599 0.10471 8 -0.75097 2.21967 1.98325 6 -1.29852 4.12946 0.29309 1 -1.69424 4.68817 -0.59069 1 -1.68214 4.55013 1.25327 1 -0.18113 4.10779 0.30048 6 -6.94007 -0.39295 -1.29241 6 -7.28262 0.73874 0.78875 6 -6.36992 1.94032 0.45592 6 -5.82129 1.81672 -0.97763 6 -5.57734 0.33672 -1.32076 1 -7.42936 -0.3217 -2.30778 1 -5.51949 1.97079 1.19146 1 -6.57857 2.23506 -1.70346 1 -5.11566 0.2514 -2.3408 1 -6.71773 -0.06633 1.33818 8 -7.86816 0.21071 -0.41215 8 -8.40518 1.06052 1.54275 1 -8.87763 1.7769 1.09238 8 -7.15489 3.11226 0.58473 1 -6.60078 3.84826 0.29291 8 -4.67862 2.61622 -1.15812 1 -3.93874 2.20997 -0.67806 6 -6.76503 -1.85398 -0.9193 8 -6.96904 -2.686 -1.98232 8 -6.47418 -2.3508 0.16965 1 1.19638 2.70363 1.45687 6 -6.86347 -4.08976 -1.73439 1 -7.60168 -4.39494 -0.95438 1 -7.09728 -4.55044 -2.72562 1 -5.82715 -4.33758 -1.40066 NAtoms= 89 NQM= 89 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 NucSpn= 0 0 0 0 0 1 1 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 1 16 1 12 16 16 12 1 AtmWgt= 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 1 0 1 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 16 16 16 1 16 1 12 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 NucSpn= 1 1 0 0 0 1 0 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 16 12 12 12 12 12 1 1 1 1 AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 16 16 16 1 16 1 12 16 16 AtmWgt= 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 NucSpn= 1 0 0 0 1 0 1 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 1 1 1 12 12 12 12 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 0 1 1 1 0 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 1 1 1 1 16 16 1 16 1 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 NucSpn= 1 1 1 1 0 0 1 0 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 8.0000000 Atom 81 82 83 84 85 86 87 88 89 IAtWgt= 1 12 16 16 1 12 1 1 1 AtmWgt= 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 0 0 1 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 8.0000000 8.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Mar 27 05:22:26 2014, MaxMem= 1048576000 cpu: 1.9 (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) 1.3443 estimate D2E/DX2 ! ! R2 R(1,10) 1.3819 estimate D2E/DX2 ! ! R3 R(1,16) 1.4779 estimate D2E/DX2 ! ! R4 R(2,3) 1.537 estimate D2E/DX2 ! ! R5 R(2,9) 1.124 estimate D2E/DX2 ! ! R6 R(2,10) 1.4378 estimate D2E/DX2 ! ! R7 R(2,11) 1.4118 estimate D2E/DX2 ! ! R8 R(3,4) 1.5448 estimate D2E/DX2 ! ! R9 R(3,6) 1.1288 estimate D2E/DX2 ! ! R10 R(3,12) 1.41 estimate D2E/DX2 ! ! R11 R(4,5) 1.4932 estimate D2E/DX2 ! ! R12 R(4,7) 1.1305 estimate D2E/DX2 ! ! R13 R(4,14) 1.4197 estimate D2E/DX2 ! ! R14 R(5,8) 1.1012 estimate D2E/DX2 ! ! R15 R(11,27) 1.4314 estimate D2E/DX2 ! ! R16 R(12,13) 0.9667 estimate D2E/DX2 ! ! R17 R(14,15) 0.966 estimate D2E/DX2 ! ! R18 R(16,17) 1.3641 estimate D2E/DX2 ! ! R19 R(16,18) 1.2325 estimate D2E/DX2 ! ! R20 R(17,19) 1.4309 estimate D2E/DX2 ! ! R21 R(19,20) 1.1164 estimate D2E/DX2 ! ! R22 R(19,21) 1.1163 estimate D2E/DX2 ! ! R23 R(19,22) 1.1181 estimate D2E/DX2 ! ! R24 R(23,27) 1.5375 estimate D2E/DX2 ! ! R25 R(23,28) 1.1305 estimate D2E/DX2 ! ! R26 R(23,33) 1.4237 estimate D2E/DX2 ! ! R27 R(23,39) 1.5182 estimate D2E/DX2 ! ! R28 R(24,25) 1.5435 estimate D2E/DX2 ! ! R29 R(24,32) 1.1327 estimate D2E/DX2 ! ! R30 R(24,33) 1.4284 estimate D2E/DX2 ! ! R31 R(24,34) 1.4034 estimate D2E/DX2 ! ! R32 R(25,26) 1.5434 estimate D2E/DX2 ! ! R33 R(25,29) 1.128 estimate D2E/DX2 ! ! R34 R(25,35) 1.4112 estimate D2E/DX2 ! ! R35 R(26,27) 1.5398 estimate D2E/DX2 ! ! R36 R(26,30) 1.1293 estimate D2E/DX2 ! ! R37 R(26,37) 1.4059 estimate D2E/DX2 ! ! R38 R(27,31) 1.1238 estimate D2E/DX2 ! ! R39 R(34,46) 1.43 estimate D2E/DX2 ! ! R40 R(35,36) 0.9663 estimate D2E/DX2 ! ! R41 R(37,38) 0.9703 estimate D2E/DX2 ! ! R42 R(39,40) 1.3525 estimate D2E/DX2 ! ! R43 R(39,41) 1.2336 estimate D2E/DX2 ! ! R44 R(40,85) 0.9757 estimate D2E/DX2 ! ! R45 R(42,46) 1.5412 estimate D2E/DX2 ! ! R46 R(42,47) 1.1326 estimate D2E/DX2 ! ! R47 R(42,52) 1.4262 estimate D2E/DX2 ! ! R48 R(42,58) 1.5062 estimate D2E/DX2 ! ! R49 R(43,44) 1.5438 estimate D2E/DX2 ! ! R50 R(43,51) 1.1245 estimate D2E/DX2 ! ! R51 R(43,52) 1.4157 estimate D2E/DX2 ! ! R52 R(43,53) 1.4191 estimate D2E/DX2 ! ! R53 R(44,45) 1.5406 estimate D2E/DX2 ! ! R54 R(44,48) 1.1264 estimate D2E/DX2 ! ! R55 R(44,54) 1.4138 estimate D2E/DX2 ! ! R56 R(45,46) 1.5492 estimate D2E/DX2 ! ! R57 R(45,49) 1.1279 estimate D2E/DX2 ! ! R58 R(45,56) 1.4145 estimate D2E/DX2 ! ! R59 R(46,50) 1.1222 estimate D2E/DX2 ! ! R60 R(53,69) 1.4268 estimate D2E/DX2 ! ! R61 R(54,55) 0.9712 estimate D2E/DX2 ! ! R62 R(56,57) 0.9679 estimate D2E/DX2 ! ! R63 R(58,59) 1.3594 estimate D2E/DX2 ! ! R64 R(58,60) 1.2349 estimate D2E/DX2 ! ! R65 R(59,61) 1.4319 estimate D2E/DX2 ! ! R66 R(61,62) 1.118 estimate D2E/DX2 ! ! R67 R(61,63) 1.1163 estimate D2E/DX2 ! ! R68 R(61,64) 1.1176 estimate D2E/DX2 ! ! R69 R(65,69) 1.546 estimate D2E/DX2 ! ! R70 R(65,70) 1.1294 estimate D2E/DX2 ! ! R71 R(65,75) 1.4144 estimate D2E/DX2 ! ! R72 R(65,82) 1.518 estimate D2E/DX2 ! ! R73 R(66,67) 1.5452 estimate D2E/DX2 ! ! R74 R(66,74) 1.1266 estimate D2E/DX2 ! ! R75 R(66,75) 1.4366 estimate D2E/DX2 ! ! R76 R(66,76) 1.39 estimate D2E/DX2 ! ! R77 R(67,68) 1.5399 estimate D2E/DX2 ! ! R78 R(67,71) 1.1248 estimate D2E/DX2 ! ! R79 R(67,78) 1.4164 estimate D2E/DX2 ! ! R80 R(68,69) 1.5387 estimate D2E/DX2 ! ! R81 R(68,72) 1.1293 estimate D2E/DX2 ! ! R82 R(68,80) 1.4062 estimate D2E/DX2 ! ! R83 R(69,73) 1.1229 estimate D2E/DX2 ! ! R84 R(76,77) 0.9691 estimate D2E/DX2 ! ! R85 R(78,79) 0.9664 estimate D2E/DX2 ! ! R86 R(80,81) 0.971 estimate D2E/DX2 ! ! R87 R(82,83) 1.3652 estimate D2E/DX2 ! ! R88 R(82,84) 1.2318 estimate D2E/DX2 ! ! R89 R(83,86) 1.4294 estimate D2E/DX2 ! ! R90 R(86,87) 1.1165 estimate D2E/DX2 ! ! R91 R(86,88) 1.1178 estimate D2E/DX2 ! ! R92 R(86,89) 1.1166 estimate D2E/DX2 ! ! A1 A(5,1,10) 124.5167 estimate D2E/DX2 ! ! A2 A(5,1,16) 123.2656 estimate D2E/DX2 ! ! A3 A(10,1,16) 112.1829 estimate D2E/DX2 ! ! A4 A(3,2,9) 111.2298 estimate D2E/DX2 ! ! A5 A(3,2,10) 113.0748 estimate D2E/DX2 ! ! A6 A(3,2,11) 108.2767 estimate D2E/DX2 ! ! A7 A(9,2,10) 110.2096 estimate D2E/DX2 ! ! A8 A(9,2,11) 114.1263 estimate D2E/DX2 ! ! A9 A(10,2,11) 99.4627 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.8148 estimate D2E/DX2 ! ! A11 A(2,3,6) 108.1663 estimate D2E/DX2 ! ! A12 A(2,3,12) 112.6186 estimate D2E/DX2 ! ! A13 A(4,3,6) 110.6394 estimate D2E/DX2 ! ! A14 A(4,3,12) 110.4853 estimate D2E/DX2 ! ! A15 A(6,3,12) 105.0026 estimate D2E/DX2 ! ! A16 A(3,4,5) 112.5462 estimate D2E/DX2 ! ! A17 A(3,4,7) 107.6671 estimate D2E/DX2 ! ! A18 A(3,4,14) 110.7466 estimate D2E/DX2 ! ! A19 A(5,4,7) 108.7037 estimate D2E/DX2 ! ! A20 A(5,4,14) 107.1701 estimate D2E/DX2 ! ! A21 A(7,4,14) 109.9895 estimate D2E/DX2 ! ! A22 A(1,5,4) 122.3197 estimate D2E/DX2 ! ! A23 A(1,5,8) 120.9887 estimate D2E/DX2 ! ! A24 A(4,5,8) 116.6896 estimate D2E/DX2 ! ! A25 A(1,10,2) 114.511 estimate D2E/DX2 ! ! A26 A(2,11,27) 115.367 estimate D2E/DX2 ! ! A27 A(3,12,13) 107.3418 estimate D2E/DX2 ! ! A28 A(4,14,15) 106.774 estimate D2E/DX2 ! ! A29 A(1,16,17) 113.6067 estimate D2E/DX2 ! ! A30 A(1,16,18) 127.009 estimate D2E/DX2 ! ! A31 A(17,16,18) 119.3814 estimate D2E/DX2 ! ! A32 A(16,17,19) 116.306 estimate D2E/DX2 ! ! A33 A(17,19,20) 109.8728 estimate D2E/DX2 ! ! A34 A(17,19,21) 109.9176 estimate D2E/DX2 ! ! A35 A(17,19,22) 103.3267 estimate D2E/DX2 ! ! A36 A(20,19,21) 110.1657 estimate D2E/DX2 ! ! A37 A(20,19,22) 111.6986 estimate D2E/DX2 ! ! A38 A(21,19,22) 111.6602 estimate D2E/DX2 ! ! A39 A(27,23,28) 109.4802 estimate D2E/DX2 ! ! A40 A(27,23,33) 113.2973 estimate D2E/DX2 ! ! A41 A(27,23,39) 111.6481 estimate D2E/DX2 ! ! A42 A(28,23,33) 104.3508 estimate D2E/DX2 ! ! A43 A(28,23,39) 107.8906 estimate D2E/DX2 ! ! A44 A(33,23,39) 109.7942 estimate D2E/DX2 ! ! A45 A(25,24,32) 109.937 estimate D2E/DX2 ! ! A46 A(25,24,33) 110.9299 estimate D2E/DX2 ! ! A47 A(25,24,34) 116.4768 estimate D2E/DX2 ! ! A48 A(32,24,33) 111.0862 estimate D2E/DX2 ! ! A49 A(32,24,34) 103.8984 estimate D2E/DX2 ! ! A50 A(33,24,34) 104.2107 estimate D2E/DX2 ! ! A51 A(24,25,26) 110.1037 estimate D2E/DX2 ! ! A52 A(24,25,29) 108.7544 estimate D2E/DX2 ! ! A53 A(24,25,35) 112.1981 estimate D2E/DX2 ! ! A54 A(26,25,29) 110.132 estimate D2E/DX2 ! ! A55 A(26,25,35) 111.3665 estimate D2E/DX2 ! ! A56 A(29,25,35) 104.1002 estimate D2E/DX2 ! ! A57 A(25,26,27) 111.1496 estimate D2E/DX2 ! ! A58 A(25,26,30) 109.4356 estimate D2E/DX2 ! ! A59 A(25,26,37) 111.4658 estimate D2E/DX2 ! ! A60 A(27,26,30) 108.4159 estimate D2E/DX2 ! ! A61 A(27,26,37) 111.6962 estimate D2E/DX2 ! ! A62 A(30,26,37) 104.4013 estimate D2E/DX2 ! ! A63 A(11,27,23) 108.8668 estimate D2E/DX2 ! ! A64 A(11,27,26) 107.9094 estimate D2E/DX2 ! ! A65 A(11,27,31) 111.1702 estimate D2E/DX2 ! ! A66 A(23,27,26) 109.4469 estimate D2E/DX2 ! ! A67 A(23,27,31) 109.6379 estimate D2E/DX2 ! ! A68 A(26,27,31) 109.7729 estimate D2E/DX2 ! ! A69 A(23,33,24) 113.9277 estimate D2E/DX2 ! ! A70 A(24,34,46) 119.1346 estimate D2E/DX2 ! ! A71 A(25,35,36) 107.9773 estimate D2E/DX2 ! ! A72 A(26,37,38) 108.431 estimate D2E/DX2 ! ! A73 A(23,39,40) 119.6935 estimate D2E/DX2 ! ! A74 A(23,39,41) 125.2069 estimate D2E/DX2 ! ! A75 A(40,39,41) 115.087 estimate D2E/DX2 ! ! A76 A(39,40,85) 110.1657 estimate D2E/DX2 ! ! A77 A(46,42,47) 108.0614 estimate D2E/DX2 ! ! A78 A(46,42,52) 110.3579 estimate D2E/DX2 ! ! A79 A(46,42,58) 113.0476 estimate D2E/DX2 ! ! A80 A(47,42,52) 109.844 estimate D2E/DX2 ! ! A81 A(47,42,58) 107.5931 estimate D2E/DX2 ! ! A82 A(52,42,58) 107.8803 estimate D2E/DX2 ! ! A83 A(44,43,51) 112.1271 estimate D2E/DX2 ! ! A84 A(44,43,52) 115.0418 estimate D2E/DX2 ! ! A85 A(44,43,53) 106.7185 estimate D2E/DX2 ! ! A86 A(51,43,52) 105.6608 estimate D2E/DX2 ! ! A87 A(51,43,53) 113.9543 estimate D2E/DX2 ! ! A88 A(52,43,53) 103.1988 estimate D2E/DX2 ! ! A89 A(43,44,45) 111.0815 estimate D2E/DX2 ! ! A90 A(43,44,48) 107.8408 estimate D2E/DX2 ! ! A91 A(43,44,54) 111.8279 estimate D2E/DX2 ! ! A92 A(45,44,48) 109.0465 estimate D2E/DX2 ! ! A93 A(45,44,54) 106.7984 estimate D2E/DX2 ! ! A94 A(48,44,54) 110.2308 estimate D2E/DX2 ! ! A95 A(44,45,46) 113.2144 estimate D2E/DX2 ! ! A96 A(44,45,49) 108.4246 estimate D2E/DX2 ! ! A97 A(44,45,56) 104.9784 estimate D2E/DX2 ! ! A98 A(46,45,49) 108.1339 estimate D2E/DX2 ! ! A99 A(46,45,56) 112.5037 estimate D2E/DX2 ! ! A100 A(49,45,56) 109.4732 estimate D2E/DX2 ! ! A101 A(34,46,42) 108.5832 estimate D2E/DX2 ! ! A102 A(34,46,45) 108.5756 estimate D2E/DX2 ! ! A103 A(34,46,50) 111.2859 estimate D2E/DX2 ! ! A104 A(42,46,45) 109.5155 estimate D2E/DX2 ! ! A105 A(42,46,50) 108.3133 estimate D2E/DX2 ! ! A106 A(45,46,50) 110.533 estimate D2E/DX2 ! ! A107 A(42,52,43) 113.1621 estimate D2E/DX2 ! ! A108 A(43,53,69) 116.4776 estimate D2E/DX2 ! ! A109 A(44,54,55) 107.0971 estimate D2E/DX2 ! ! A110 A(45,56,57) 107.0597 estimate D2E/DX2 ! ! A111 A(42,58,59) 114.4393 estimate D2E/DX2 ! ! A112 A(42,58,60) 126.5411 estimate D2E/DX2 ! ! A113 A(59,58,60) 118.9493 estimate D2E/DX2 ! ! A114 A(58,59,61) 116.6686 estimate D2E/DX2 ! ! A115 A(59,61,62) 103.3585 estimate D2E/DX2 ! ! A116 A(59,61,63) 109.7728 estimate D2E/DX2 ! ! A117 A(59,61,64) 109.9547 estimate D2E/DX2 ! ! A118 A(62,61,63) 111.7157 estimate D2E/DX2 ! ! A119 A(62,61,64) 111.6426 estimate D2E/DX2 ! ! A120 A(63,61,64) 110.1947 estimate D2E/DX2 ! ! A121 A(69,65,70) 109.6097 estimate D2E/DX2 ! ! A122 A(69,65,75) 112.8517 estimate D2E/DX2 ! ! A123 A(69,65,82) 110.9224 estimate D2E/DX2 ! ! A124 A(70,65,75) 104.3782 estimate D2E/DX2 ! ! A125 A(70,65,82) 109.3688 estimate D2E/DX2 ! ! A126 A(75,65,82) 109.479 estimate D2E/DX2 ! ! A127 A(67,66,74) 111.3822 estimate D2E/DX2 ! ! A128 A(67,66,75) 110.2744 estimate D2E/DX2 ! ! A129 A(67,66,76) 114.4462 estimate D2E/DX2 ! ! A130 A(74,66,75) 110.4509 estimate D2E/DX2 ! ! A131 A(74,66,76) 107.8076 estimate D2E/DX2 ! ! A132 A(75,66,76) 102.0851 estimate D2E/DX2 ! ! A133 A(66,67,68) 110.3983 estimate D2E/DX2 ! ! A134 A(66,67,71) 109.0749 estimate D2E/DX2 ! ! A135 A(66,67,78) 107.2458 estimate D2E/DX2 ! ! A136 A(68,67,71) 109.9719 estimate D2E/DX2 ! ! A137 A(68,67,78) 110.3971 estimate D2E/DX2 ! ! A138 A(71,67,78) 109.7021 estimate D2E/DX2 ! ! A139 A(67,68,69) 109.9553 estimate D2E/DX2 ! ! A140 A(67,68,72) 109.2494 estimate D2E/DX2 ! ! A141 A(67,68,80) 111.3065 estimate D2E/DX2 ! ! A142 A(69,68,72) 108.6202 estimate D2E/DX2 ! ! A143 A(69,68,80) 112.917 estimate D2E/DX2 ! ! A144 A(72,68,80) 104.5834 estimate D2E/DX2 ! ! A145 A(53,69,65) 108.1651 estimate D2E/DX2 ! ! A146 A(53,69,68) 109.1724 estimate D2E/DX2 ! ! A147 A(53,69,73) 111.3584 estimate D2E/DX2 ! ! A148 A(65,69,68) 108.0662 estimate D2E/DX2 ! ! A149 A(65,69,73) 110.0721 estimate D2E/DX2 ! ! A150 A(68,69,73) 109.9277 estimate D2E/DX2 ! ! A151 A(65,75,66) 114.1834 estimate D2E/DX2 ! ! A152 A(66,76,77) 108.2236 estimate D2E/DX2 ! ! A153 A(67,78,79) 106.554 estimate D2E/DX2 ! ! A154 A(68,80,81) 108.5316 estimate D2E/DX2 ! ! A155 A(65,82,83) 112.2061 estimate D2E/DX2 ! ! A156 A(65,82,84) 129.2498 estimate D2E/DX2 ! ! A157 A(83,82,84) 118.544 estimate D2E/DX2 ! ! A158 A(82,83,86) 116.8988 estimate D2E/DX2 ! ! A159 A(83,86,87) 109.925 estimate D2E/DX2 ! ! A160 A(83,86,88) 103.6203 estimate D2E/DX2 ! ! A161 A(83,86,89) 109.776 estimate D2E/DX2 ! ! A162 A(87,86,88) 111.6286 estimate D2E/DX2 ! ! A163 A(87,86,89) 110.1322 estimate D2E/DX2 ! ! A164 A(88,86,89) 111.5751 estimate D2E/DX2 ! ! D1 D(10,1,5,4) -1.9096 estimate D2E/DX2 ! ! D2 D(10,1,5,8) 177.5601 estimate D2E/DX2 ! ! D3 D(16,1,5,4) 175.7762 estimate D2E/DX2 ! ! D4 D(16,1,5,8) -4.7541 estimate D2E/DX2 ! ! D5 D(5,1,10,2) -17.863 estimate D2E/DX2 ! ! D6 D(16,1,10,2) 164.2265 estimate D2E/DX2 ! ! D7 D(5,1,16,17) -174.1602 estimate D2E/DX2 ! ! D8 D(5,1,16,18) 5.2111 estimate D2E/DX2 ! ! D9 D(10,1,16,17) 3.7807 estimate D2E/DX2 ! ! D10 D(10,1,16,18) -176.848 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 69.0298 estimate D2E/DX2 ! ! D12 D(9,2,3,6) -51.8042 estimate D2E/DX2 ! ! D13 D(9,2,3,12) -167.3897 estimate D2E/DX2 ! ! D14 D(10,2,3,4) -55.604 estimate D2E/DX2 ! ! D15 D(10,2,3,6) -176.438 estimate D2E/DX2 ! ! D16 D(10,2,3,12) 67.9765 estimate D2E/DX2 ! ! D17 D(11,2,3,4) -164.8057 estimate D2E/DX2 ! ! D18 D(11,2,3,6) 74.3602 estimate D2E/DX2 ! ! D19 D(11,2,3,12) -41.2252 estimate D2E/DX2 ! ! D20 D(3,2,10,1) 46.9228 estimate D2E/DX2 ! ! D21 D(9,2,10,1) -78.264 estimate D2E/DX2 ! ! D22 D(11,2,10,1) 161.542 estimate D2E/DX2 ! ! D23 D(3,2,11,27) -153.1185 estimate D2E/DX2 ! ! D24 D(9,2,11,27) -28.6631 estimate D2E/DX2 ! ! D25 D(10,2,11,27) 88.6202 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 35.0459 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 154.8231 estimate D2E/DX2 ! ! D28 D(2,3,4,14) -84.8923 estimate D2E/DX2 ! ! D29 D(6,3,4,5) 154.376 estimate D2E/DX2 ! ! D30 D(6,3,4,7) -85.8468 estimate D2E/DX2 ! ! D31 D(6,3,4,14) 34.4379 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -89.7745 estimate D2E/DX2 ! ! D33 D(12,3,4,7) 30.0027 estimate D2E/DX2 ! ! D34 D(12,3,4,14) 150.2873 estimate D2E/DX2 ! ! D35 D(2,3,12,13) -46.7477 estimate D2E/DX2 ! ! D36 D(4,3,12,13) 76.4596 estimate D2E/DX2 ! ! D37 D(6,3,12,13) -164.2208 estimate D2E/DX2 ! ! D38 D(3,4,5,1) -8.3423 estimate D2E/DX2 ! ! D39 D(3,4,5,8) 172.1666 estimate D2E/DX2 ! ! D40 D(7,4,5,1) -127.5171 estimate D2E/DX2 ! ! D41 D(7,4,5,8) 52.9918 estimate D2E/DX2 ! ! D42 D(14,4,5,1) 113.6441 estimate D2E/DX2 ! ! D43 D(14,4,5,8) -65.8471 estimate D2E/DX2 ! ! D44 D(3,4,14,15) -64.2983 estimate D2E/DX2 ! ! D45 D(5,4,14,15) 172.5962 estimate D2E/DX2 ! ! D46 D(7,4,14,15) 54.5915 estimate D2E/DX2 ! ! D47 D(2,11,27,23) 116.8016 estimate D2E/DX2 ! ! D48 D(2,11,27,26) -124.5006 estimate D2E/DX2 ! ! D49 D(2,11,27,31) -4.0758 estimate D2E/DX2 ! ! D50 D(1,16,17,19) -179.4753 estimate D2E/DX2 ! ! D51 D(18,16,17,19) 1.1009 estimate D2E/DX2 ! ! D52 D(16,17,19,20) -61.3003 estimate D2E/DX2 ! ! D53 D(16,17,19,21) 60.0896 estimate D2E/DX2 ! ! D54 D(16,17,19,22) 179.3829 estimate D2E/DX2 ! ! D55 D(28,23,27,11) -163.3507 estimate D2E/DX2 ! ! D56 D(28,23,27,26) 78.9204 estimate D2E/DX2 ! ! D57 D(28,23,27,31) -41.5374 estimate D2E/DX2 ! ! D58 D(33,23,27,11) 80.6368 estimate D2E/DX2 ! ! D59 D(33,23,27,26) -37.0921 estimate D2E/DX2 ! ! D60 D(33,23,27,31) -157.55 estimate D2E/DX2 ! ! D61 D(39,23,27,11) -43.9459 estimate D2E/DX2 ! ! D62 D(39,23,27,26) -161.6748 estimate D2E/DX2 ! ! D63 D(39,23,27,31) 77.8673 estimate D2E/DX2 ! ! D64 D(27,23,33,24) -24.5216 estimate D2E/DX2 ! ! D65 D(28,23,33,24) -143.5307 estimate D2E/DX2 ! ! D66 D(39,23,33,24) 101.0597 estimate D2E/DX2 ! ! D67 D(27,23,39,40) 149.596 estimate D2E/DX2 ! ! D68 D(27,23,39,41) -31.763 estimate D2E/DX2 ! ! D69 D(28,23,39,40) -90.0632 estimate D2E/DX2 ! ! D70 D(28,23,39,41) 88.5778 estimate D2E/DX2 ! ! D71 D(33,23,39,40) 23.0774 estimate D2E/DX2 ! ! D72 D(33,23,39,41) -158.2816 estimate D2E/DX2 ! ! D73 D(32,24,25,26) 82.7694 estimate D2E/DX2 ! ! D74 D(32,24,25,29) -37.984 estimate D2E/DX2 ! ! D75 D(32,24,25,35) -152.593 estimate D2E/DX2 ! ! D76 D(33,24,25,26) -40.4929 estimate D2E/DX2 ! ! D77 D(33,24,25,29) -161.2463 estimate D2E/DX2 ! ! D78 D(33,24,25,35) 84.1447 estimate D2E/DX2 ! ! D79 D(34,24,25,26) -159.4479 estimate D2E/DX2 ! ! D80 D(34,24,25,29) 79.7987 estimate D2E/DX2 ! ! D81 D(34,24,25,35) -34.8103 estimate D2E/DX2 ! ! D82 D(25,24,33,23) 66.6922 estimate D2E/DX2 ! ! D83 D(32,24,33,23) -55.9063 estimate D2E/DX2 ! ! D84 D(34,24,33,23) -167.2039 estimate D2E/DX2 ! ! D85 D(25,24,34,46) 70.7986 estimate D2E/DX2 ! ! D86 D(32,24,34,46) -168.1586 estimate D2E/DX2 ! ! D87 D(33,24,34,46) -51.7362 estimate D2E/DX2 ! ! D88 D(24,25,26,27) -19.851 estimate D2E/DX2 ! ! D89 D(24,25,26,30) 99.8651 estimate D2E/DX2 ! ! D90 D(24,25,26,37) -145.1646 estimate D2E/DX2 ! ! D91 D(29,25,26,27) 100.0715 estimate D2E/DX2 ! ! D92 D(29,25,26,30) -140.2125 estimate D2E/DX2 ! ! D93 D(29,25,26,37) -25.2421 estimate D2E/DX2 ! ! D94 D(35,25,26,27) -144.9654 estimate D2E/DX2 ! ! D95 D(35,25,26,30) -25.2493 estimate D2E/DX2 ! ! D96 D(35,25,26,37) 89.721 estimate D2E/DX2 ! ! D97 D(24,25,35,36) -71.1572 estimate D2E/DX2 ! ! D98 D(26,25,35,36) 52.7792 estimate D2E/DX2 ! ! D99 D(29,25,35,36) 171.4212 estimate D2E/DX2 ! ! D100 D(25,26,27,11) -59.3609 estimate D2E/DX2 ! ! D101 D(25,26,27,23) 58.9659 estimate D2E/DX2 ! ! D102 D(25,26,27,31) 179.3414 estimate D2E/DX2 ! ! D103 D(30,26,27,11) -179.6821 estimate D2E/DX2 ! ! D104 D(30,26,27,23) -61.3553 estimate D2E/DX2 ! ! D105 D(30,26,27,31) 59.0201 estimate D2E/DX2 ! ! D106 D(37,26,27,11) 65.8238 estimate D2E/DX2 ! ! D107 D(37,26,27,23) -175.8495 estimate D2E/DX2 ! ! D108 D(37,26,27,31) -55.474 estimate D2E/DX2 ! ! D109 D(25,26,37,38) 76.5381 estimate D2E/DX2 ! ! D110 D(27,26,37,38) -48.471 estimate D2E/DX2 ! ! D111 D(30,26,37,38) -165.4198 estimate D2E/DX2 ! ! D112 D(24,34,46,42) 129.9159 estimate D2E/DX2 ! ! D113 D(24,34,46,45) -111.0851 estimate D2E/DX2 ! ! D114 D(24,34,46,50) 10.7884 estimate D2E/DX2 ! ! D115 D(23,39,40,85) 0.6795 estimate D2E/DX2 ! ! D116 D(41,39,40,85) -178.0944 estimate D2E/DX2 ! ! D117 D(47,42,46,34) -173.0063 estimate D2E/DX2 ! ! D118 D(47,42,46,45) 68.5872 estimate D2E/DX2 ! ! D119 D(47,42,46,50) -52.0289 estimate D2E/DX2 ! ! D120 D(52,42,46,34) 66.8713 estimate D2E/DX2 ! ! D121 D(52,42,46,45) -51.5351 estimate D2E/DX2 ! ! D122 D(52,42,46,50) -172.1512 estimate D2E/DX2 ! ! D123 D(58,42,46,34) -54.0435 estimate D2E/DX2 ! ! D124 D(58,42,46,45) -172.4499 estimate D2E/DX2 ! ! D125 D(58,42,46,50) 66.934 estimate D2E/DX2 ! ! D126 D(46,42,52,43) 67.4245 estimate D2E/DX2 ! ! D127 D(47,42,52,43) -51.6195 estimate D2E/DX2 ! ! D128 D(58,42,52,43) -168.6248 estimate D2E/DX2 ! ! D129 D(46,42,58,59) 128.9264 estimate D2E/DX2 ! ! D130 D(46,42,58,60) -54.1783 estimate D2E/DX2 ! ! D131 D(47,42,58,59) -111.8402 estimate D2E/DX2 ! ! D132 D(47,42,58,60) 65.0552 estimate D2E/DX2 ! ! D133 D(52,42,58,59) 6.616 estimate D2E/DX2 ! ! D134 D(52,42,58,60) -176.4886 estimate D2E/DX2 ! ! D135 D(51,43,44,45) 84.3518 estimate D2E/DX2 ! ! D136 D(51,43,44,48) -35.0865 estimate D2E/DX2 ! ! D137 D(51,43,44,54) -156.4348 estimate D2E/DX2 ! ! D138 D(52,43,44,45) -36.4189 estimate D2E/DX2 ! ! D139 D(52,43,44,48) -155.8572 estimate D2E/DX2 ! ! D140 D(52,43,44,54) 82.7944 estimate D2E/DX2 ! ! D141 D(53,43,44,45) -150.2144 estimate D2E/DX2 ! ! D142 D(53,43,44,48) 90.3473 estimate D2E/DX2 ! ! D143 D(53,43,44,54) -31.0011 estimate D2E/DX2 ! ! D144 D(44,43,52,42) -20.4595 estimate D2E/DX2 ! ! D145 D(51,43,52,42) -144.7057 estimate D2E/DX2 ! ! D146 D(53,43,52,42) 95.3703 estimate D2E/DX2 ! ! D147 D(44,43,53,69) -147.9188 estimate D2E/DX2 ! ! D148 D(51,43,53,69) -23.6 estimate D2E/DX2 ! ! D149 D(52,43,53,69) 90.4536 estimate D2E/DX2 ! ! D150 D(43,44,45,46) 48.0319 estimate D2E/DX2 ! ! D151 D(43,44,45,49) 168.021 estimate D2E/DX2 ! ! D152 D(43,44,45,56) -75.0514 estimate D2E/DX2 ! ! D153 D(48,44,45,46) 166.747 estimate D2E/DX2 ! ! D154 D(48,44,45,49) -73.2639 estimate D2E/DX2 ! ! D155 D(48,44,45,56) 43.6637 estimate D2E/DX2 ! ! D156 D(54,44,45,46) -74.1514 estimate D2E/DX2 ! ! D157 D(54,44,45,49) 45.8376 estimate D2E/DX2 ! ! D158 D(54,44,45,56) 162.7652 estimate D2E/DX2 ! ! D159 D(43,44,54,55) 63.8815 estimate D2E/DX2 ! ! D160 D(45,44,54,55) -174.4055 estimate D2E/DX2 ! ! D161 D(48,44,54,55) -56.0754 estimate D2E/DX2 ! ! D162 D(44,45,46,34) -123.9303 estimate D2E/DX2 ! ! D163 D(44,45,46,42) -5.5192 estimate D2E/DX2 ! ! D164 D(44,45,46,50) 113.7377 estimate D2E/DX2 ! ! D165 D(49,45,46,34) 115.9148 estimate D2E/DX2 ! ! D166 D(49,45,46,42) -125.6741 estimate D2E/DX2 ! ! D167 D(49,45,46,50) -6.4172 estimate D2E/DX2 ! ! D168 D(56,45,46,34) -5.1083 estimate D2E/DX2 ! ! D169 D(56,45,46,42) 113.3028 estimate D2E/DX2 ! ! D170 D(56,45,46,50) -127.4403 estimate D2E/DX2 ! ! D171 D(44,45,56,57) 174.4189 estimate D2E/DX2 ! ! D172 D(46,45,56,57) 50.8796 estimate D2E/DX2 ! ! D173 D(49,45,56,57) -69.3735 estimate D2E/DX2 ! ! D174 D(43,53,69,65) 129.5777 estimate D2E/DX2 ! ! D175 D(43,53,69,68) -113.0591 estimate D2E/DX2 ! ! D176 D(43,53,69,73) 8.5034 estimate D2E/DX2 ! ! D177 D(42,58,59,61) -179.3317 estimate D2E/DX2 ! ! D178 D(60,58,59,61) 3.5186 estimate D2E/DX2 ! ! D179 D(58,59,61,62) 177.4408 estimate D2E/DX2 ! ! D180 D(58,59,61,63) -63.2526 estimate D2E/DX2 ! ! D181 D(58,59,61,64) 58.1328 estimate D2E/DX2 ! ! D182 D(70,65,69,53) -154.0362 estimate D2E/DX2 ! ! D183 D(70,65,69,68) 87.8913 estimate D2E/DX2 ! ! D184 D(70,65,69,73) -32.1671 estimate D2E/DX2 ! ! D185 D(75,65,69,53) 90.1018 estimate D2E/DX2 ! ! D186 D(75,65,69,68) -27.9707 estimate D2E/DX2 ! ! D187 D(75,65,69,73) -148.0291 estimate D2E/DX2 ! ! D188 D(82,65,69,53) -33.1638 estimate D2E/DX2 ! ! D189 D(82,65,69,68) -151.2364 estimate D2E/DX2 ! ! D190 D(82,65,69,73) 88.7053 estimate D2E/DX2 ! ! D191 D(69,65,75,66) -36.4158 estimate D2E/DX2 ! ! D192 D(70,65,75,66) -155.3631 estimate D2E/DX2 ! ! D193 D(82,65,75,66) 87.6473 estimate D2E/DX2 ! ! D194 D(69,65,82,83) -108.1995 estimate D2E/DX2 ! ! D195 D(69,65,82,84) 71.6691 estimate D2E/DX2 ! ! D196 D(70,65,82,83) 12.8151 estimate D2E/DX2 ! ! D197 D(70,65,82,84) -167.3163 estimate D2E/DX2 ! ! D198 D(75,65,82,83) 126.6149 estimate D2E/DX2 ! ! D199 D(75,65,82,84) -53.5165 estimate D2E/DX2 ! ! D200 D(74,66,67,68) 95.9808 estimate D2E/DX2 ! ! D201 D(74,66,67,71) -24.9611 estimate D2E/DX2 ! ! D202 D(74,66,67,78) -143.7021 estimate D2E/DX2 ! ! D203 D(75,66,67,68) -27.02 estimate D2E/DX2 ! ! D204 D(75,66,67,71) -147.962 estimate D2E/DX2 ! ! D205 D(75,66,67,78) 93.297 estimate D2E/DX2 ! ! D206 D(76,66,67,68) -141.4198 estimate D2E/DX2 ! ! D207 D(76,66,67,71) 97.6382 estimate D2E/DX2 ! ! D208 D(76,66,67,78) -21.1028 estimate D2E/DX2 ! ! D209 D(67,66,75,65) 67.1933 estimate D2E/DX2 ! ! D210 D(74,66,75,65) -56.35 estimate D2E/DX2 ! ! D211 D(76,66,75,65) -170.7834 estimate D2E/DX2 ! ! D212 D(67,66,76,77) 53.3311 estimate D2E/DX2 ! ! D213 D(74,66,76,77) 177.8491 estimate D2E/DX2 ! ! D214 D(75,66,76,77) -65.7864 estimate D2E/DX2 ! ! D215 D(66,67,68,69) -34.5962 estimate D2E/DX2 ! ! D216 D(66,67,68,72) 84.5208 estimate D2E/DX2 ! ! D217 D(66,67,68,80) -160.4891 estimate D2E/DX2 ! ! D218 D(71,67,68,69) 85.8095 estimate D2E/DX2 ! ! D219 D(71,67,68,72) -155.0734 estimate D2E/DX2 ! ! D220 D(71,67,68,80) -40.0834 estimate D2E/DX2 ! ! D221 D(78,67,68,69) -153.0038 estimate D2E/DX2 ! ! D222 D(78,67,68,72) -33.8867 estimate D2E/DX2 ! ! D223 D(78,67,68,80) 81.1033 estimate D2E/DX2 ! ! D224 D(66,67,78,79) -174.6736 estimate D2E/DX2 ! ! D225 D(68,67,78,79) -54.3558 estimate D2E/DX2 ! ! D226 D(71,67,78,79) 66.9912 estimate D2E/DX2 ! ! D227 D(67,68,69,53) -53.9496 estimate D2E/DX2 ! ! D228 D(67,68,69,65) 63.4761 estimate D2E/DX2 ! ! D229 D(67,68,69,73) -176.3748 estimate D2E/DX2 ! ! D230 D(72,68,69,53) -173.4512 estimate D2E/DX2 ! ! D231 D(72,68,69,65) -56.0255 estimate D2E/DX2 ! ! D232 D(72,68,69,73) 64.1235 estimate D2E/DX2 ! ! D233 D(80,68,69,53) 71.0236 estimate D2E/DX2 ! ! D234 D(80,68,69,65) -171.5507 estimate D2E/DX2 ! ! D235 D(80,68,69,73) -51.4016 estimate D2E/DX2 ! ! D236 D(67,68,80,81) 72.1564 estimate D2E/DX2 ! ! D237 D(69,68,80,81) -52.0795 estimate D2E/DX2 ! ! D238 D(72,68,80,81) -169.9961 estimate D2E/DX2 ! ! D239 D(65,82,83,86) -178.4155 estimate D2E/DX2 ! ! D240 D(84,82,83,86) 1.7004 estimate D2E/DX2 ! ! D241 D(82,83,86,87) 58.9238 estimate D2E/DX2 ! ! D242 D(82,83,86,88) 178.3454 estimate D2E/DX2 ! ! D243 D(82,83,86,89) -62.367 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 509 maximum allowed number of steps= 534. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 05:22:26 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.410053 -0.541159 -0.906666 2 6 0 5.545513 0.657936 -0.063238 3 6 0 5.594304 1.590284 -1.284238 4 6 0 7.057246 1.772950 -1.745483 5 6 0 7.873243 0.535507 -1.564950 6 1 0 5.143745 2.581935 -0.988036 7 1 0 7.039946 2.038704 -2.844154 8 1 0 8.888027 0.545434 -1.992527 9 1 0 5.996418 1.148695 0.841888 10 8 0 6.170138 -0.615116 -0.300981 11 8 0 4.211432 0.232107 0.115630 12 8 0 4.794616 1.129930 -2.350343 13 1 0 4.982811 0.188839 -2.466218 14 8 0 7.692400 2.805349 -1.006388 15 1 0 7.230508 3.626314 -1.220681 16 6 0 8.163011 -1.807796 -0.793068 17 8 0 7.458845 -2.809898 -0.192529 18 8 0 9.310730 -2.026334 -1.185440 19 6 0 8.138166 -4.060290 -0.042073 20 1 0 8.411129 -4.466984 -1.045242 21 1 0 9.054938 -3.922598 0.579820 22 1 0 7.382729 -4.703641 0.473218 23 6 0 2.758382 0.848155 1.944663 24 6 0 1.453079 -0.272198 0.284031 25 6 0 2.068805 -1.667411 0.522357 26 6 0 3.301962 -1.552772 1.443314 27 6 0 3.853172 -0.115064 1.457327 28 1 0 2.682632 0.793800 3.071294 29 1 0 2.366949 -2.107056 -0.472772 30 1 0 3.010900 -1.833562 2.497737 31 1 0 4.741477 -0.055161 2.143001 32 1 0 2.013130 0.260870 -0.543796 33 8 0 1.456487 0.499156 1.486211 34 8 0 0.115776 -0.242688 -0.140441 35 8 0 1.127414 -2.585081 1.035458 36 1 0 0.934211 -2.334962 1.948572 37 8 0 4.293578 -2.486218 1.093950 38 1 0 4.748751 -2.167087 0.298665 39 6 0 3.068328 2.285585 1.566858 40 8 0 2.054982 3.150159 1.332682 41 8 0 4.199830 2.767565 1.470844 42 6 0 -1.996229 0.495116 0.765261 43 6 0 -3.441893 -0.638912 -0.734928 44 6 0 -3.060947 -1.870942 0.113709 45 6 0 -1.537014 -1.947648 0.326326 46 6 0 -0.915617 -0.603704 0.782019 47 1 0 -2.740496 0.268266 1.588307 48 1 0 -3.401512 -2.790506 -0.440621 49 1 0 -1.326414 -2.719333 1.121559 50 1 0 -0.515844 -0.689188 1.827082 51 1 0 -3.355520 -0.841100 -1.837730 52 8 0 -2.661325 0.517730 -0.496183 53 8 0 -4.740816 -0.244248 -0.321511 54 8 0 -3.650982 -1.827593 1.397773 55 1 0 -4.612977 -1.869709 1.271513 56 8 0 -1.017073 -2.392341 -0.911739 57 1 0 -0.052149 -2.366236 -0.840312 58 6 0 -1.441216 1.871882 1.020151 59 8 0 -1.811729 2.805992 0.104708 60 8 0 -0.750970 2.219670 1.983248 61 6 0 -1.298515 4.129462 0.293090 62 1 0 -1.694235 4.688174 -0.590686 63 1 0 -1.682144 4.550132 1.253272 64 1 0 -0.181133 4.107790 0.300484 65 6 0 -6.940069 -0.392953 -1.292408 66 6 0 -7.282623 0.738741 0.788745 67 6 0 -6.369924 1.940321 0.455918 68 6 0 -5.821285 1.816716 -0.977627 69 6 0 -5.577336 0.336715 -1.320763 70 1 0 -7.429358 -0.321704 -2.307775 71 1 0 -5.519490 1.970792 1.191459 72 1 0 -6.578575 2.235062 -1.703462 73 1 0 -5.115657 0.251402 -2.340803 74 1 0 -6.717732 -0.066329 1.338182 75 8 0 -7.868162 0.210709 -0.412151 76 8 0 -8.405181 1.060520 1.542747 77 1 0 -8.877628 1.776902 1.092380 78 8 0 -7.154895 3.112258 0.584732 79 1 0 -6.600784 3.848260 0.292908 80 8 0 -4.678616 2.616215 -1.158120 81 1 0 -3.938742 2.209971 -0.678056 82 6 0 -6.765027 -1.853981 -0.919304 83 8 0 -6.969037 -2.685996 -1.982318 84 8 0 -6.474182 -2.350800 0.169649 85 1 0 1.196379 2.703630 1.456872 86 6 0 -6.863473 -4.089765 -1.734394 87 1 0 -7.601675 -4.394945 -0.954384 88 1 0 -7.097281 -4.550437 -2.725619 89 1 0 -5.827154 -4.337577 -1.400662 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1242008 0.0233519 0.0212076 Leave Link 202 at Thu Mar 27 05:22:26 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7773.2647451821 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 05:22:26 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 9.60D-04 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 718 722 730 740 746 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 05:22:29 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 05:22:29 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.79829113404 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Thu Mar 27 05:22:33 2014, MaxMem= 1048576000 cpu: 28.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2855.89152016061 DIIS: error= 1.83D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2855.89152016061 IErMin= 1 ErrMin= 1.83D-02 ErrMax= 1.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D+00 BMatP= 1.36D+00 IDIUse=3 WtCom= 8.17D-01 WtEn= 1.83D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.178 Goal= None Shift= 0.000 GapD= 0.178 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.00D-03 MaxDP=2.22D-01 OVMax= 2.57D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.50D-03 CP: 9.94D-01 E= -2856.13030409568 Delta-E= -0.238783935069 Rises=F Damp=T DIIS: error= 1.00D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.13030409568 IErMin= 2 ErrMin= 1.00D-02 ErrMax= 1.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-01 BMatP= 1.36D+00 IDIUse=3 WtCom= 9.00D-01 WtEn= 1.00D-01 Coeff-Com: 0.230D+00 0.770D+00 Coeff-En: 0.377D+00 0.623D+00 Coeff: 0.245D+00 0.755D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=9.18D-04 MaxDP=7.85D-02 DE=-2.39D-01 OVMax= 1.81D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 7.93D-04 CP: 9.89D-01 6.95D-01 E= -2856.78202728075 Delta-E= -0.651723185068 Rises=F Damp=F DIIS: error= 1.07D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.78202728075 IErMin= 2 ErrMin= 1.00D-02 ErrMax= 1.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-01 BMatP= 2.26D-01 IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01 Coeff-Com: 0.768D-01 0.455D+00 0.468D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.686D-01 0.406D+00 0.525D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=6.11D-04 MaxDP=6.25D-02 DE=-6.52D-01 OVMax= 1.02D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 3.43D-04 CP: 9.92D-01 7.90D-01 3.91D-01 E= -2856.88176953388 Delta-E= -0.099742253135 Rises=F Damp=F DIIS: error= 5.62D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.88176953388 IErMin= 4 ErrMin= 5.62D-03 ErrMax= 5.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-02 BMatP= 1.62D-01 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.62D-02 Coeff-Com: 0.116D-01 0.123D+00 0.354D+00 0.511D+00 Coeff-En: 0.000D+00 0.000D+00 0.249D+00 0.751D+00 Coeff: 0.110D-01 0.117D+00 0.348D+00 0.525D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.42D-04 MaxDP=2.81D-02 DE=-9.97D-02 OVMax= 4.40D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.17D-04 CP: 9.92D-01 7.60D-01 5.41D-01 5.06D-01 E= -2856.91512735590 Delta-E= -0.033357822014 Rises=F Damp=F DIIS: error= 1.18D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.91512735590 IErMin= 5 ErrMin= 1.18D-03 ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-03 BMatP= 4.71D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 Coeff-Com: 0.146D-02 0.218D-01 0.145D+00 0.304D+00 0.528D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.827D-02 0.992D+00 Coeff: 0.144D-02 0.215D-01 0.143D+00 0.300D+00 0.533D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.36D-05 MaxDP=6.90D-03 DE=-3.34D-02 OVMax= 1.34D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 3.39D-05 CP: 9.91D-01 7.62D-01 5.53D-01 5.83D-01 5.03D-01 E= -2856.91752507086 Delta-E= -0.002397714963 Rises=F Damp=F DIIS: error= 3.56D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.91752507086 IErMin= 6 ErrMin= 3.56D-04 ErrMax= 3.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-04 BMatP= 3.07D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.56D-03 Coeff-Com: -0.819D-04 0.727D-03 0.465D-01 0.115D+00 0.289D+00 0.549D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.816D-04 0.724D-03 0.463D-01 0.114D+00 0.288D+00 0.550D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.97D-05 MaxDP=2.24D-03 DE=-2.40D-03 OVMax= 3.26D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.25D-05 CP: 9.91D-01 7.61D-01 5.53D-01 5.86D-01 5.58D-01 CP: 5.94D-01 E= -2856.91765803887 Delta-E= -0.000132968009 Rises=F Damp=F DIIS: error= 2.26D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.91765803887 IErMin= 7 ErrMin= 2.26D-04 ErrMax= 2.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-05 BMatP= 2.13D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03 Coeff-Com: -0.153D-03-0.151D-02 0.181D-01 0.485D-01 0.148D+00 0.373D+00 Coeff-Com: 0.415D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.147D+00 Coeff-En: 0.853D+00 Coeff: -0.152D-03-0.151D-02 0.180D-01 0.484D-01 0.147D+00 0.372D+00 Coeff: 0.416D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.81D-06 MaxDP=1.00D-03 DE=-1.33D-04 OVMax= 1.38D-03 Cycle 8 Pass 0 IDiag 1: RMSU= 3.76D-06 CP: 9.91D-01 7.61D-01 5.52D-01 5.87D-01 5.66D-01 CP: 6.30D-01 4.69D-01 E= -2856.91769379317 Delta-E= -0.000035754305 Rises=F Damp=F DIIS: error= 3.87D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.91769379317 IErMin= 8 ErrMin= 3.87D-05 ErrMax= 3.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-06 BMatP= 4.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-04-0.993D-03 0.525D-02 0.144D-01 0.534D-01 0.150D+00 Coeff-Com: 0.234D+00 0.544D+00 Coeff: -0.289D-04-0.993D-03 0.525D-02 0.144D-01 0.534D-01 0.150D+00 Coeff: 0.234D+00 0.544D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=2.60D-04 DE=-3.58D-05 OVMax= 2.86D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -2856.91757490295 Delta-E= 0.000118890224 Rises=F Damp=F DIIS: error= 7.21D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.91757490295 IErMin= 1 ErrMin= 7.21D-05 ErrMax= 7.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-06 BMatP= 8.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=2.60D-04 DE= 1.19D-04 OVMax= 2.48D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.57D-05 CP: 1.00D+00 E= -2856.91758152033 Delta-E= -0.000006617380 Rises=F Damp=F DIIS: error= 2.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.91758152033 IErMin= 2 ErrMin= 2.70D-05 ErrMax= 2.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-07 BMatP= 8.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D+00 0.882D+00 Coeff: 0.118D+00 0.882D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.32D-06 MaxDP=2.50D-04 DE=-6.62D-06 OVMax= 3.56D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.31D-06 CP: 1.00D+00 1.01D+00 E= -2856.91758048845 Delta-E= 0.000001031880 Rises=F Damp=F DIIS: error= 4.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.91758152033 IErMin= 2 ErrMin= 2.70D-05 ErrMax= 4.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-06 BMatP= 8.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-02 0.626D+00 0.378D+00 Coeff: -0.435D-02 0.626D+00 0.378D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=1.62D-04 DE= 1.03D-06 OVMax= 2.59D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.97D-07 CP: 1.00D+00 1.01D+00 3.88D-01 E= -2856.91758209686 Delta-E= -0.000001608412 Rises=F Damp=F DIIS: error= 5.81D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.91758209686 IErMin= 4 ErrMin= 5.81D-06 ErrMax= 5.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-08 BMatP= 8.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-02 0.380D+00 0.242D+00 0.384D+00 Coeff: -0.551D-02 0.380D+00 0.242D+00 0.384D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.19D-07 MaxDP=3.37D-05 DE=-1.61D-06 OVMax= 3.33D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 1.01D+00 3.99D-01 5.44D-01 E= -2856.91758212986 Delta-E= -0.000000032998 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.91758212986 IErMin= 5 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-10 BMatP= 4.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-02 0.144D+00 0.927D-01 0.189D+00 0.576D+00 Coeff: -0.236D-02 0.144D+00 0.927D-01 0.189D+00 0.576D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.51D-08 MaxDP=4.11D-06 DE=-3.30D-08 OVMax= 4.50D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 4.12D-08 CP: 1.00D+00 1.01D+00 3.98D-01 5.46D-01 8.52D-01 E= -2856.91758213089 Delta-E= -0.000000001026 Rises=F Damp=F DIIS: error= 3.42D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.91758213089 IErMin= 6 ErrMin= 3.42D-07 ErrMax= 3.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 9.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-03 0.196D-01 0.128D-01 0.428D-01 0.298D+00 0.627D+00 Coeff: -0.426D-03 0.196D-01 0.128D-01 0.428D-01 0.298D+00 0.627D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=1.47D-06 DE=-1.03D-09 OVMax= 2.32D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 1.01D+00 3.98D-01 5.56D-01 8.95D-01 CP: 7.72D-01 E= -2856.91758213084 Delta-E= 0.000000000045 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.91758213089 IErMin= 7 ErrMin= 1.34D-07 ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-11 BMatP= 1.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.886D-05-0.375D-02-0.231D-02 0.606D-02 0.125D+00 0.398D+00 Coeff-Com: 0.477D+00 Coeff: -0.886D-05-0.375D-02-0.231D-02 0.606D-02 0.125D+00 0.398D+00 Coeff: 0.477D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.51D-09 MaxDP=7.48D-07 DE= 4.55D-11 OVMax= 9.91D-07 SCF Done: E(RB3LYP) = -2856.91758213 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0089 KE= 2.831748529495D+03 PE=-2.223922312180D+04 EE= 8.777292264988D+03 Leave Link 502 at Thu Mar 27 05:26:04 2014, MaxMem= 1048576000 cpu: 1683.0 (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 -- -19.21149 -19.21075 -19.20561 -19.20094 -19.19814 Alpha occ. eigenvalues -- -19.19521 -19.19446 -19.18474 -19.18177 -19.17911 Alpha occ. eigenvalues -- -19.17908 -19.16584 -19.16253 -19.16062 -19.15911 Alpha occ. eigenvalues -- -19.15640 -19.15513 -19.15451 -19.15257 -19.14639 Alpha occ. eigenvalues -- -19.14490 -19.14458 -19.14452 -19.14168 -10.34181 Alpha occ. eigenvalues -- -10.33419 -10.33278 -10.33223 -10.31935 -10.31311 Alpha occ. eigenvalues -- -10.30681 -10.28991 -10.28472 -10.28219 -10.28131 Alpha occ. eigenvalues -- -10.27480 -10.27185 -10.26964 -10.26907 -10.26756 Alpha occ. eigenvalues -- -10.26645 -10.26218 -10.25954 -10.25800 -10.25638 Alpha occ. eigenvalues -- -10.25426 -10.25251 -10.24980 -10.24859 -10.24303 Alpha occ. eigenvalues -- -10.21757 -1.12743 -1.12274 -1.11536 -1.11430 Alpha occ. eigenvalues -- -1.10519 -1.10236 -1.09854 -1.07663 -1.06375 Alpha occ. eigenvalues -- -1.06104 -1.04841 -1.04719 -1.03707 -1.03596 Alpha occ. eigenvalues -- -1.03534 -1.03256 -1.03002 -1.02499 -1.01856 Alpha occ. eigenvalues -- -1.01737 -1.01521 -1.01322 -1.01232 -0.99942 Alpha occ. eigenvalues -- -0.82877 -0.82025 -0.81370 -0.80428 -0.78173 Alpha occ. eigenvalues -- -0.78078 -0.77633 -0.76946 -0.73648 -0.73465 Alpha occ. eigenvalues -- -0.72822 -0.70292 -0.69266 -0.67903 -0.67668 Alpha occ. eigenvalues -- -0.66991 -0.66774 -0.65043 -0.63864 -0.62709 Alpha occ. eigenvalues -- -0.60550 -0.60060 -0.59851 -0.58992 -0.58078 Alpha occ. eigenvalues -- -0.57766 -0.57285 -0.57010 -0.56584 -0.55841 Alpha occ. eigenvalues -- -0.55680 -0.55061 -0.54697 -0.54150 -0.53911 Alpha occ. eigenvalues -- -0.53689 -0.53254 -0.52904 -0.52492 -0.51818 Alpha occ. eigenvalues -- -0.51358 -0.50715 -0.50557 -0.50052 -0.49906 Alpha occ. eigenvalues -- -0.49293 -0.49123 -0.48831 -0.48786 -0.48651 Alpha occ. eigenvalues -- -0.48380 -0.48127 -0.47884 -0.47432 -0.47294 Alpha occ. eigenvalues -- -0.47114 -0.46760 -0.45715 -0.45517 -0.45017 Alpha occ. eigenvalues -- -0.44604 -0.44271 -0.43892 -0.43700 -0.43416 Alpha occ. eigenvalues -- -0.42996 -0.42560 -0.42201 -0.42015 -0.41799 Alpha occ. eigenvalues -- -0.41569 -0.41357 -0.41043 -0.40350 -0.40057 Alpha occ. eigenvalues -- -0.39915 -0.39433 -0.39174 -0.38809 -0.38376 Alpha occ. eigenvalues -- -0.37781 -0.37212 -0.37075 -0.36968 -0.36867 Alpha occ. eigenvalues -- -0.36750 -0.36389 -0.36190 -0.36089 -0.35740 Alpha occ. eigenvalues -- -0.35585 -0.35574 -0.35040 -0.34345 -0.33802 Alpha occ. eigenvalues -- -0.33683 -0.33522 -0.32921 -0.32209 -0.32134 Alpha occ. eigenvalues -- -0.31753 -0.31326 -0.31207 -0.30874 -0.30793 Alpha occ. eigenvalues -- -0.30661 -0.30307 -0.29986 -0.29757 -0.29451 Alpha occ. eigenvalues -- -0.28443 -0.28307 -0.27670 -0.27652 -0.27400 Alpha occ. eigenvalues -- -0.27145 -0.27039 -0.26203 -0.26071 -0.26021 Alpha occ. eigenvalues -- -0.25268 Alpha virt. eigenvalues -- -0.06131 -0.02328 -0.02153 -0.02048 0.02634 Alpha virt. eigenvalues -- 0.04065 0.05043 0.05283 0.05717 0.06416 Alpha virt. eigenvalues -- 0.06992 0.07216 0.07855 0.08069 0.08237 Alpha virt. eigenvalues -- 0.08974 0.09305 0.09525 0.09732 0.10271 Alpha virt. eigenvalues -- 0.10357 0.10688 0.10883 0.11392 0.11573 Alpha virt. eigenvalues -- 0.11647 0.11902 0.12275 0.12465 0.12810 Alpha virt. eigenvalues -- 0.12895 0.12976 0.13215 0.13489 0.13622 Alpha virt. eigenvalues -- 0.13842 0.14161 0.14390 0.14539 0.14686 Alpha virt. eigenvalues -- 0.14899 0.15127 0.15476 0.15648 0.15817 Alpha virt. eigenvalues -- 0.16042 0.16199 0.16437 0.16643 0.17445 Alpha virt. eigenvalues -- 0.17728 0.18241 0.18377 0.18740 0.18983 Alpha virt. eigenvalues -- 0.19572 0.20020 0.20307 0.20610 0.20812 Alpha virt. eigenvalues -- 0.20991 0.21417 0.21531 0.22042 0.22470 Alpha virt. eigenvalues -- 0.22956 0.23017 0.23644 0.24438 0.24959 Alpha virt. eigenvalues -- 0.25499 0.25823 0.26169 0.26404 0.26943 Alpha virt. eigenvalues -- 0.27634 0.29110 0.29204 0.30182 0.30654 Alpha virt. eigenvalues -- 0.30763 0.31097 0.31759 0.32174 0.32342 Alpha virt. eigenvalues -- 0.33560 0.33668 0.34543 0.35338 0.35548 Alpha virt. eigenvalues -- 0.36775 0.37612 0.38122 0.38566 0.39699 Alpha virt. eigenvalues -- 0.40160 0.41478 0.47266 0.47682 0.49686 Alpha virt. eigenvalues -- 0.49987 0.50185 0.50533 0.50743 0.51034 Alpha virt. eigenvalues -- 0.51714 0.52149 0.52406 0.53023 0.53200 Alpha virt. eigenvalues -- 0.53326 0.53998 0.54099 0.54406 0.54604 Alpha virt. eigenvalues -- 0.54875 0.55031 0.55566 0.55668 0.55904 Alpha virt. eigenvalues -- 0.56181 0.56446 0.56931 0.57038 0.57317 Alpha virt. eigenvalues -- 0.57527 0.58392 0.58532 0.58857 0.58946 Alpha virt. eigenvalues -- 0.59139 0.59322 0.59477 0.60050 0.60299 Alpha virt. eigenvalues -- 0.60732 0.60910 0.61186 0.61344 0.61460 Alpha virt. eigenvalues -- 0.62546 0.63163 0.63431 0.64041 0.64188 Alpha virt. eigenvalues -- 0.64740 0.65118 0.65528 0.66145 0.66429 Alpha virt. eigenvalues -- 0.67080 0.67692 0.68350 0.69169 0.69606 Alpha virt. eigenvalues -- 0.70229 0.70382 0.71018 0.71219 0.72439 Alpha virt. eigenvalues -- 0.72878 0.73157 0.73490 0.73628 0.73755 Alpha virt. eigenvalues -- 0.73974 0.74390 0.74734 0.75227 0.75703 Alpha virt. eigenvalues -- 0.76086 0.76699 0.76776 0.77542 0.78088 Alpha virt. eigenvalues -- 0.78241 0.78542 0.78915 0.79405 0.79815 Alpha virt. eigenvalues -- 0.80121 0.80517 0.80886 0.81238 0.81316 Alpha virt. eigenvalues -- 0.81564 0.81994 0.82208 0.82496 0.82628 Alpha virt. eigenvalues -- 0.82875 0.83289 0.83362 0.83684 0.83978 Alpha virt. eigenvalues -- 0.84160 0.84482 0.84924 0.85697 0.85986 Alpha virt. eigenvalues -- 0.86076 0.86361 0.86640 0.86963 0.87124 Alpha virt. eigenvalues -- 0.87641 0.88292 0.88701 0.88802 0.88977 Alpha virt. eigenvalues -- 0.89246 0.89517 0.90346 0.90852 0.91125 Alpha virt. eigenvalues -- 0.91251 0.91717 0.92353 0.92829 0.93202 Alpha virt. eigenvalues -- 0.93630 0.93743 0.94502 0.94883 0.95496 Alpha virt. eigenvalues -- 0.95983 0.96376 0.96434 0.97028 0.97558 Alpha virt. eigenvalues -- 0.98155 0.98805 0.99653 0.99724 1.00253 Alpha virt. eigenvalues -- 1.01107 1.01363 1.01472 1.01849 1.02128 Alpha virt. eigenvalues -- 1.02733 1.03081 1.03762 1.03845 1.04135 Alpha virt. eigenvalues -- 1.05222 1.05532 1.05965 1.06336 1.06933 Alpha virt. eigenvalues -- 1.07064 1.07249 1.08507 1.08563 1.09613 Alpha virt. eigenvalues -- 1.09871 1.10190 1.10471 1.11225 1.12242 Alpha virt. eigenvalues -- 1.12586 1.12900 1.13234 1.13795 1.14628 Alpha virt. eigenvalues -- 1.14930 1.15146 1.15976 1.16459 1.17156 Alpha virt. eigenvalues -- 1.17689 1.17952 1.18878 1.20013 1.20151 Alpha virt. eigenvalues -- 1.21102 1.21373 1.21864 1.22399 1.22589 Alpha virt. eigenvalues -- 1.23099 1.24228 1.24888 1.25599 1.26046 Alpha virt. eigenvalues -- 1.26799 1.27102 1.27564 1.28487 1.29246 Alpha virt. eigenvalues -- 1.30004 1.30718 1.31077 1.32272 1.32576 Alpha virt. eigenvalues -- 1.33160 1.33444 1.34116 1.35187 1.35392 Alpha virt. eigenvalues -- 1.36543 1.37492 1.37918 1.38272 1.38752 Alpha virt. eigenvalues -- 1.39096 1.40466 1.40598 1.41192 1.42003 Alpha virt. eigenvalues -- 1.42250 1.42794 1.43492 1.44146 1.44894 Alpha virt. eigenvalues -- 1.45511 1.45970 1.47926 1.48225 1.48672 Alpha virt. eigenvalues -- 1.49066 1.50209 1.50327 1.50762 1.51157 Alpha virt. eigenvalues -- 1.51506 1.52033 1.53349 1.54235 1.54906 Alpha virt. eigenvalues -- 1.55206 1.55841 1.56805 1.57685 1.57988 Alpha virt. eigenvalues -- 1.58485 1.59378 1.59884 1.60532 1.60880 Alpha virt. eigenvalues -- 1.61832 1.62395 1.62731 1.62927 1.63488 Alpha virt. eigenvalues -- 1.64065 1.64599 1.64941 1.65436 1.65530 Alpha virt. eigenvalues -- 1.65862 1.66189 1.67309 1.67774 1.68362 Alpha virt. eigenvalues -- 1.69186 1.69781 1.70334 1.70511 1.70809 Alpha virt. eigenvalues -- 1.71377 1.71663 1.71975 1.72431 1.73042 Alpha virt. eigenvalues -- 1.73553 1.73877 1.74029 1.74499 1.75314 Alpha virt. eigenvalues -- 1.75458 1.75839 1.76563 1.76733 1.77040 Alpha virt. eigenvalues -- 1.77516 1.77899 1.78139 1.78533 1.79044 Alpha virt. eigenvalues -- 1.79646 1.80026 1.80575 1.80913 1.81006 Alpha virt. eigenvalues -- 1.81459 1.81742 1.82127 1.82430 1.83029 Alpha virt. eigenvalues -- 1.83135 1.83806 1.83978 1.84474 1.84641 Alpha virt. eigenvalues -- 1.85770 1.85952 1.86601 1.86627 1.86940 Alpha virt. eigenvalues -- 1.87886 1.88201 1.88639 1.89333 1.89919 Alpha virt. eigenvalues -- 1.90216 1.90812 1.91095 1.91547 1.92204 Alpha virt. eigenvalues -- 1.93110 1.93328 1.93727 1.93828 1.94615 Alpha virt. eigenvalues -- 1.95102 1.95337 1.95753 1.96725 1.97387 Alpha virt. eigenvalues -- 1.97994 1.98311 1.98588 1.99353 1.99675 Alpha virt. eigenvalues -- 2.00008 2.00617 2.01481 2.01536 2.02063 Alpha virt. eigenvalues -- 2.02334 2.02794 2.02980 2.03091 2.03863 Alpha virt. eigenvalues -- 2.04616 2.05277 2.05836 2.06386 2.06927 Alpha virt. eigenvalues -- 2.07476 2.07979 2.08267 2.08485 2.08848 Alpha virt. eigenvalues -- 2.09858 2.10045 2.10386 2.10900 2.11153 Alpha virt. eigenvalues -- 2.11321 2.12078 2.12696 2.12991 2.13214 Alpha virt. eigenvalues -- 2.13524 2.14433 2.14785 2.15865 2.16348 Alpha virt. eigenvalues -- 2.16910 2.17570 2.17967 2.19200 2.19682 Alpha virt. eigenvalues -- 2.20045 2.21663 2.22046 2.22975 2.23560 Alpha virt. eigenvalues -- 2.24108 2.24407 2.24840 2.25109 2.25280 Alpha virt. eigenvalues -- 2.25666 2.25901 2.26473 2.26739 2.27761 Alpha virt. eigenvalues -- 2.28145 2.28504 2.29443 2.30214 2.30859 Alpha virt. eigenvalues -- 2.31193 2.31468 2.32146 2.32375 2.33287 Alpha virt. eigenvalues -- 2.33349 2.35495 2.36113 2.36706 2.37667 Alpha virt. eigenvalues -- 2.38008 2.38553 2.39458 2.41660 2.42194 Alpha virt. eigenvalues -- 2.42572 2.42636 2.43571 2.43838 2.44616 Alpha virt. eigenvalues -- 2.45787 2.46907 2.47151 2.48362 2.48689 Alpha virt. eigenvalues -- 2.49202 2.50132 2.50404 2.50479 2.51402 Alpha virt. eigenvalues -- 2.51885 2.52464 2.52793 2.53488 2.53841 Alpha virt. eigenvalues -- 2.54065 2.54179 2.54829 2.55597 2.55997 Alpha virt. eigenvalues -- 2.56528 2.58087 2.59761 2.60045 2.60649 Alpha virt. eigenvalues -- 2.60909 2.61503 2.62435 2.63044 2.64462 Alpha virt. eigenvalues -- 2.64674 2.65293 2.66175 2.66862 2.67946 Alpha virt. eigenvalues -- 2.68537 2.68691 2.69713 2.71720 2.72229 Alpha virt. eigenvalues -- 2.73010 2.73684 2.75217 2.75910 2.76700 Alpha virt. eigenvalues -- 2.76873 2.77401 2.79352 2.80358 2.81442 Alpha virt. eigenvalues -- 2.82250 2.83493 2.83796 2.85739 2.86076 Alpha virt. eigenvalues -- 2.86612 2.86955 2.88595 2.88918 2.89394 Alpha virt. eigenvalues -- 2.91494 2.91831 2.93020 2.93602 2.94685 Alpha virt. eigenvalues -- 2.95186 2.95688 2.95891 2.97177 2.97494 Alpha virt. eigenvalues -- 2.98009 2.98185 2.99044 3.00226 3.00899 Alpha virt. eigenvalues -- 3.01499 3.02324 3.04441 3.04734 3.07443 Alpha virt. eigenvalues -- 3.07674 3.09059 3.10528 3.11538 3.13469 Alpha virt. eigenvalues -- 3.15800 3.18255 3.21961 3.25635 3.71717 Alpha virt. eigenvalues -- 3.74298 3.78794 3.85076 3.87249 3.91271 Alpha virt. eigenvalues -- 3.93626 3.96044 3.97313 3.98668 4.00327 Alpha virt. eigenvalues -- 4.01285 4.03441 4.05297 4.07449 4.09351 Alpha virt. eigenvalues -- 4.12870 4.13117 4.17198 4.17984 4.21068 Alpha virt. eigenvalues -- 4.22833 4.23363 4.24918 4.25919 4.27169 Alpha virt. eigenvalues -- 4.28449 4.30488 4.33824 4.35714 4.36734 Alpha virt. eigenvalues -- 4.40957 4.42544 4.42959 4.44993 4.47511 Alpha virt. eigenvalues -- 4.49692 4.51364 4.53279 4.54113 4.55333 Alpha virt. eigenvalues -- 4.59444 4.64120 4.68470 4.73416 4.73752 Alpha virt. eigenvalues -- 4.76698 4.77319 4.82725 4.83180 4.93362 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.316320 2 C 0.340030 3 C 0.056301 4 C 0.058735 5 C -0.159676 6 H 0.178726 7 H 0.149761 8 H 0.191055 9 H 0.189732 10 O -0.551809 11 O -0.513464 12 O -0.614140 13 H 0.397747 14 O -0.611607 15 H 0.399131 16 C 0.576957 17 O -0.455495 18 O -0.490846 19 C -0.209325 20 H 0.169208 21 H 0.172097 22 H 0.171396 23 C 0.028205 24 C 0.317540 25 C 0.082455 26 C 0.135093 27 C 0.042081 28 H 0.185231 29 H 0.157189 30 H 0.135232 31 H 0.175688 32 H 0.184223 33 O -0.515604 34 O -0.507828 35 O -0.618017 36 H 0.402571 37 O -0.635995 38 H 0.420912 39 C 0.605092 40 O -0.590530 41 O -0.478271 42 C 0.004200 43 C 0.354563 44 C 0.053144 45 C 0.151271 46 C 0.114476 47 H 0.207742 48 H 0.147339 49 H 0.132845 50 H 0.146724 51 H 0.160073 52 O -0.500547 53 O -0.517783 54 O -0.656380 55 H 0.444284 56 O -0.646410 57 H 0.420825 58 C 0.643200 59 O -0.434379 60 O -0.514262 61 C -0.226024 62 H 0.178772 63 H 0.172601 64 H 0.178101 65 C 0.046455 66 C 0.311574 67 C 0.123740 68 C 0.111102 69 C 0.050440 70 H 0.172332 71 H 0.121669 72 H 0.149002 73 H 0.156933 74 H 0.164580 75 O -0.490026 76 O -0.604567 77 H 0.409821 78 O -0.649398 79 H 0.405611 80 O -0.664425 81 H 0.432128 82 C 0.656248 83 O -0.454980 84 O -0.504572 85 H 0.459500 86 C -0.215162 87 H 0.177418 88 H 0.166803 89 H 0.167300 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.316320 2 C 0.529763 3 C 0.235027 4 C 0.208496 5 C 0.031379 10 O -0.551809 11 O -0.513464 12 O -0.216393 14 O -0.212476 16 C 0.576957 17 O -0.455495 18 O -0.490846 19 C 0.303377 23 C 0.213436 24 C 0.501763 25 C 0.239644 26 C 0.270325 27 C 0.217768 33 O -0.515604 34 O -0.507828 35 O -0.215446 37 O -0.215083 39 C 0.605092 40 O -0.131030 41 O -0.478271 42 C 0.211942 43 C 0.514636 44 C 0.200482 45 C 0.284116 46 C 0.261200 52 O -0.500547 53 O -0.517783 54 O -0.212096 56 O -0.225585 58 C 0.643200 59 O -0.434379 60 O -0.514262 61 C 0.303450 65 C 0.218787 66 C 0.476154 67 C 0.245408 68 C 0.260103 69 C 0.207373 75 O -0.490026 76 O -0.194746 78 O -0.243787 80 O -0.232298 82 C 0.656248 83 O -0.454980 84 O -0.504572 86 C 0.296358 Electronic spatial extent (au): = 47508.9740 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8533 Y= -1.4174 Z= -1.8827 Tot= 2.5063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -338.0019 YY= -279.5055 ZZ= -287.1646 XY= -1.5745 XZ= 21.5820 YZ= -1.2885 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4445 YY= 22.0518 ZZ= 14.3927 XY= -1.5745 XZ= 21.5820 YZ= -1.2885 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -174.8875 YYY= 2.9439 ZZZ= 4.2212 XYY= -71.6752 XXY= -71.9167 XXZ= -173.7128 XZZ= 29.9569 YZZ= -25.0975 YYZ= -53.1023 XYZ= -79.7043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -55319.7633 YYYY= -6913.0907 ZZZZ= -2562.0061 XXXY= 792.8639 XXXZ= 1806.7208 YYYX= 371.7495 YYYZ= -307.4556 ZZZX= 276.8952 ZZZY= -352.5079 XXYY= -8417.7889 XXZZ= -8524.4493 YYZZ= -1713.8783 XXYZ= -302.6468 YYXZ= 15.4159 ZZXY= 260.3312 N-N= 7.773264745182D+03 E-N=-2.223922320461D+04 KE= 2.831748529495D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Mar 27 05:26:04 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 05:26:05 2014, MaxMem= 1048576000 cpu: 4.2 (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 Thu Mar 27 05:26:05 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 05:27:00 2014, MaxMem= 1048576000 cpu: 440.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.35705823D-01-5.57642918D-01-7.40725443D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003157353 -0.002078119 0.001108584 2 6 -0.015208237 -0.004948320 0.004656135 3 6 -0.004641640 0.014480996 0.001691326 4 6 -0.002123110 0.010969863 -0.010311901 5 6 0.009540271 -0.003330588 -0.003588886 6 1 0.010970126 -0.018210614 -0.002565368 7 1 -0.002313547 -0.005280522 0.015465992 8 1 -0.010110706 -0.005224714 0.006129030 9 1 -0.008278482 -0.008311683 -0.015209862 10 8 0.020984872 0.010023366 -0.011554622 11 8 0.006293812 0.013484939 0.013001146 12 8 -0.004490904 -0.003745689 -0.001454683 13 1 -0.000526504 -0.004777439 -0.002289297 14 8 0.006829717 -0.000223610 0.004250458 15 1 -0.001091321 0.005275529 -0.000196992 16 6 0.033962575 -0.039217849 -0.000667042 17 8 -0.007749133 0.020189692 -0.003025695 18 8 -0.022738071 0.019885976 0.002489516 19 6 0.000424050 -0.008361546 0.002293367 20 1 -0.001961037 0.003280277 0.014385399 21 1 -0.011367400 -0.004253505 -0.008854660 22 1 0.014522966 0.006979511 -0.008049112 23 6 -0.005895646 -0.000233152 0.022925925 24 6 -0.009407629 0.021496060 -0.020841359 25 6 0.000093225 -0.000542812 -0.014132528 26 6 0.009449090 -0.006939561 0.010125929 27 6 0.006631965 0.000873098 0.012442327 28 1 0.005067008 0.002347993 -0.017452012 29 1 -0.001980487 0.010133185 0.017534513 30 1 0.001027059 0.007032684 -0.017033786 31 1 -0.013780575 -0.001350840 -0.012235194 32 1 -0.009338127 -0.010530128 0.017332085 33 8 0.013298863 -0.005603393 0.002598413 34 8 0.005972288 -0.001187900 -0.002515421 35 8 0.000472712 -0.007273501 -0.000404306 36 1 -0.001155559 -0.000578400 0.004201911 37 8 0.001003164 -0.004349126 0.004359204 38 1 0.003983620 0.002546287 -0.000938657 39 6 0.030126094 0.053341664 -0.011577802 40 8 -0.002585613 -0.020115766 0.004668081 41 8 -0.017964372 -0.027176642 0.009001042 42 6 -0.011590036 -0.000543449 0.008611008 43 6 -0.005875853 0.013326599 -0.001092938 44 6 -0.000529100 -0.013162828 -0.002275269 45 6 -0.002027863 -0.029289079 0.002248454 46 6 0.004496070 0.003438807 0.016231196 47 1 0.014128136 0.003628373 -0.012663056 48 1 0.007680709 0.013548414 0.006831420 49 1 -0.008732954 0.012468863 -0.011931678 50 1 -0.007558582 0.004335403 -0.017716601 51 1 -0.005251936 0.002382898 0.018334124 52 8 0.020151463 -0.006671747 -0.000336095 53 8 -0.000247858 -0.011997382 -0.018155016 54 8 0.002327482 -0.000715056 0.002120571 55 1 -0.004460391 0.000722841 -0.001638355 56 8 -0.006454821 0.000295139 -0.001818533 57 1 -0.001633370 -0.000184738 0.001729538 58 6 0.015787483 0.044389220 0.013391022 59 8 -0.003152628 -0.023152727 0.000946136 60 8 -0.011053780 -0.021448740 -0.014737922 61 6 0.001428003 0.010565322 -0.001659224 62 1 0.008151070 -0.005546236 0.015450356 63 1 0.006690723 -0.003233179 -0.012948972 64 1 -0.016195613 0.003629947 -0.000600417 65 6 -0.014030536 0.003022329 -0.021404259 66 6 -0.016954665 -0.011150867 0.014571443 67 6 0.001986436 -0.000358680 0.008241070 68 6 -0.004007868 0.003281367 -0.013212125 69 6 -0.001590147 0.003283686 -0.011766299 70 1 0.011687727 -0.004543819 0.017270882 71 1 -0.009744563 -0.002457896 -0.011087332 72 1 0.009364545 -0.009576598 0.015396092 73 1 -0.005150374 0.000348305 0.015453012 74 1 -0.011370239 0.014954594 -0.009759741 75 8 0.012230530 -0.003782583 -0.005493885 76 8 0.009865545 -0.002301963 0.014791086 77 1 0.004081333 0.004393194 -0.002039686 78 8 -0.002867537 0.001520090 0.001084282 79 1 0.002108846 0.003613058 -0.002093172 80 8 0.000522670 0.006772810 -0.002936472 81 1 0.005436682 -0.002448551 -0.000336028 82 6 0.004579395 -0.047405729 0.008083057 83 8 -0.002353874 0.023014974 -0.000235901 84 8 -0.006206489 0.022534247 -0.012566969 85 1 -0.007909316 -0.003260644 0.002915081 86 6 0.000554680 -0.009855862 -0.001647549 87 1 0.010985243 0.001795791 -0.010378155 88 1 0.004301943 0.003281229 0.016957558 89 1 -0.014384350 0.000045150 -0.003886940 ------------------------------------------------------------------- Cartesian Forces: Max 0.053341664 RMS 0.011653689 Leave Link 716 at Thu Mar 27 05:27:00 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 0.036189556 RMS 0.007330144 Search for a local minimum. Step number 1 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .73301D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00297 0.00304 0.00313 0.00483 0.00497 Eigenvalues --- 0.00525 0.00527 0.00528 0.00543 0.00685 Eigenvalues --- 0.00862 0.00909 0.01011 0.01032 0.01058 Eigenvalues --- 0.01269 0.01276 0.01282 0.01294 0.01299 Eigenvalues --- 0.01303 0.01322 0.01337 0.01365 0.01387 Eigenvalues --- 0.01431 0.01439 0.01475 0.01500 0.01509 Eigenvalues --- 0.01536 0.01543 0.01560 0.01577 0.01609 Eigenvalues --- 0.01613 0.01647 0.01824 0.01862 0.02152 Eigenvalues --- 0.02167 0.02229 0.02320 0.02325 0.02934 Eigenvalues --- 0.02992 0.03088 0.03409 0.03480 0.03545 Eigenvalues --- 0.04109 0.04278 0.04345 0.04463 0.04473 Eigenvalues --- 0.04535 0.04597 0.04669 0.04745 0.04785 Eigenvalues --- 0.04830 0.04847 0.04879 0.04967 0.04999 Eigenvalues --- 0.05004 0.05036 0.05220 0.05280 0.05470 Eigenvalues --- 0.05501 0.05629 0.05772 0.05801 0.05963 Eigenvalues --- 0.06271 0.06380 0.06411 0.06418 0.06490 Eigenvalues --- 0.06634 0.06655 0.06723 0.06890 0.06934 Eigenvalues --- 0.06962 0.07021 0.07116 0.07270 0.07314 Eigenvalues --- 0.07977 0.08185 0.08192 0.08448 0.09626 Eigenvalues --- 0.09700 0.09964 0.09965 0.10323 0.10323 Eigenvalues --- 0.10338 0.10860 0.10902 0.10914 0.10919 Eigenvalues --- 0.10931 0.11215 0.12236 0.12499 0.12791 Eigenvalues --- 0.13041 0.15124 0.15294 0.15763 0.15947 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16550 0.16628 0.16828 0.17379 0.17492 Eigenvalues --- 0.17848 0.18009 0.18982 0.19110 0.19342 Eigenvalues --- 0.19466 0.19646 0.19747 0.19942 0.20114 Eigenvalues --- 0.20172 0.20933 0.21095 0.23525 0.24981 Eigenvalues --- 0.24990 0.24997 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25815 Eigenvalues --- 0.26080 0.26186 0.26682 0.26874 0.26963 Eigenvalues --- 0.27528 0.27539 0.27606 0.27848 0.27899 Eigenvalues --- 0.28243 0.28343 0.28362 0.30306 0.30319 Eigenvalues --- 0.30524 0.30524 0.30538 0.30556 0.30633 Eigenvalues --- 0.30637 0.30638 0.30691 0.30763 0.30772 Eigenvalues --- 0.30909 0.30920 0.31081 0.31111 0.31160 Eigenvalues --- 0.31186 0.31271 0.31344 0.31740 0.31759 Eigenvalues --- 0.31773 0.31791 0.31807 0.31913 0.31925 Eigenvalues --- 0.31936 0.31939 0.31944 0.32299 0.33546 Eigenvalues --- 0.34810 0.37742 0.38616 0.38679 0.39034 Eigenvalues --- 0.40282 0.40712 0.40783 0.40854 0.40982 Eigenvalues --- 0.41076 0.41256 0.41396 0.41451 0.42507 Eigenvalues --- 0.42595 0.43006 0.43295 0.43407 0.43724 Eigenvalues --- 0.43807 0.44008 0.44604 0.44649 0.45068 Eigenvalues --- 0.46809 0.47313 0.51903 0.52132 0.52227 Eigenvalues --- 0.53076 0.53141 0.53166 0.53313 0.53552 Eigenvalues --- 0.53805 0.54058 0.54123 0.54142 0.54148 Eigenvalues --- 0.54193 0.54498 0.89079 0.89594 0.90066 Eigenvalues --- 0.90356 RFO step: Lambda=-8.46807244D-02 EMin= 2.96661451D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.20553776 RMS(Int)= 0.00349299 Iteration 2 RMS(Cart)= 0.01198046 RMS(Int)= 0.00011854 Iteration 3 RMS(Cart)= 0.00003634 RMS(Int)= 0.00011808 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011808 ITry= 1 IFail=0 DXMaxC= 8.06D-01 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 2.54032 -0.00816 0.00000 -0.00895 -0.00901 2.53131 R2 2.61146 -0.00455 0.00000 -0.00531 -0.00533 2.60613 R3 2.79285 0.00377 0.00000 0.00587 0.00587 2.79872 R4 2.90459 -0.00383 0.00000 -0.00732 -0.00725 2.89733 R5 2.12408 -0.01920 0.00000 -0.03268 -0.03268 2.09140 R6 2.71709 0.00794 0.00000 0.01230 0.01234 2.72944 R7 2.66786 -0.00175 0.00000 -0.00227 -0.00227 2.66559 R8 2.91919 0.00333 0.00000 0.00649 0.00650 2.92569 R9 2.13306 -0.02105 0.00000 -0.03626 -0.03626 2.09679 R10 2.66445 0.00845 0.00000 0.01087 0.01087 2.67532 R11 2.82178 0.00431 0.00000 0.00623 0.00617 2.82795 R12 2.13631 -0.01624 0.00000 -0.02810 -0.02810 2.10822 R13 2.68283 0.00836 0.00000 0.01106 0.01106 2.69389 R14 2.08102 -0.01174 0.00000 -0.01886 -0.01886 2.06217 R15 2.70504 0.00323 0.00000 0.00442 0.00442 2.70946 R16 1.82679 0.00482 0.00000 0.00520 0.00520 1.83199 R17 1.82557 0.00505 0.00000 0.00544 0.00544 1.83100 R18 2.57773 -0.01137 0.00000 -0.01265 -0.01265 2.56508 R19 2.32902 -0.02549 0.00000 -0.01745 -0.01745 2.31157 R20 2.70409 0.00280 0.00000 0.00383 0.00383 2.70792 R21 2.10961 -0.01460 0.00000 -0.02438 -0.02438 2.08523 R22 2.10955 -0.01479 0.00000 -0.02470 -0.02470 2.08485 R23 2.11287 -0.01754 0.00000 -0.02941 -0.02941 2.08346 R24 2.90542 0.00324 0.00000 0.00484 0.00474 2.91017 R25 2.13630 -0.01784 0.00000 -0.03087 -0.03087 2.10543 R26 2.69039 0.00591 0.00000 0.00756 0.00765 2.69804 R27 2.86903 0.00173 0.00000 0.00299 0.00299 2.87202 R28 2.91688 0.00718 0.00000 0.01343 0.01358 2.93046 R29 2.14058 -0.02224 0.00000 -0.03869 -0.03869 2.10189 R30 2.69922 0.00768 0.00000 0.01114 0.01125 2.71047 R31 2.65197 0.01176 0.00000 0.01482 0.01482 2.66679 R32 2.91654 0.00919 0.00000 0.01697 0.01692 2.93346 R33 2.13167 -0.01994 0.00000 -0.03429 -0.03429 2.09738 R34 2.66686 0.00694 0.00000 0.00896 0.00896 2.67582 R35 2.90983 -0.00248 0.00000 -0.00422 -0.00442 2.90541 R36 2.13411 -0.01792 0.00000 -0.03091 -0.03091 2.10320 R37 2.65685 0.00386 0.00000 0.00491 0.00491 2.66176 R38 2.12359 -0.01843 0.00000 -0.03135 -0.03135 2.09223 R39 2.70240 0.00641 0.00000 0.00875 0.00875 2.71114 R40 1.82597 0.00405 0.00000 0.00437 0.00437 1.83034 R41 1.83362 0.00347 0.00000 0.00379 0.00379 1.83742 R42 2.55581 -0.00839 0.00000 -0.00899 -0.00899 2.54682 R43 2.33121 -0.02780 0.00000 -0.01912 -0.01912 2.31208 R44 1.84383 0.00882 0.00000 0.00981 0.00981 1.85363 R45 2.91251 -0.00100 0.00000 -0.00069 -0.00076 2.91176 R46 2.14032 -0.01921 0.00000 -0.03342 -0.03342 2.10690 R47 2.69517 -0.00027 0.00000 0.00044 0.00044 2.69560 R48 2.84621 0.00534 0.00000 0.00896 0.00896 2.85517 R49 2.91729 0.00124 0.00000 -0.00062 -0.00053 2.91676 R50 2.12501 -0.01881 0.00000 -0.03206 -0.03206 2.09295 R51 2.67522 0.01173 0.00000 0.01349 0.01359 2.68881 R52 2.68173 0.00192 0.00000 0.00254 0.00254 2.68427 R53 2.91132 -0.00474 0.00000 -0.00787 -0.00788 2.90344 R54 2.12866 -0.01674 0.00000 -0.02868 -0.02868 2.09998 R55 2.67170 0.00132 0.00000 0.00172 0.00172 2.67342 R56 2.92754 0.01961 0.00000 0.03892 0.03883 2.96636 R57 2.13150 -0.01857 0.00000 -0.03193 -0.03193 2.09956 R58 2.67307 -0.00293 0.00000 -0.00382 -0.00382 2.66926 R59 2.12061 -0.01952 0.00000 -0.03308 -0.03308 2.08753 R60 2.69628 0.00353 0.00000 0.00477 0.00477 2.70105 R61 1.83522 0.00460 0.00000 0.00504 0.00504 1.84026 R62 1.82910 -0.00151 0.00000 -0.00163 -0.00163 1.82747 R63 2.56883 -0.01215 0.00000 -0.01332 -0.01332 2.55551 R64 2.33360 -0.02371 0.00000 -0.01640 -0.01640 2.31720 R65 2.70597 0.00506 0.00000 0.00695 0.00695 2.71292 R66 2.11262 -0.01787 0.00000 -0.02996 -0.02996 2.08266 R67 2.10947 -0.01466 0.00000 -0.02446 -0.02446 2.08500 R68 2.11199 -0.01627 0.00000 -0.02725 -0.02725 2.08474 R69 2.92160 0.00659 0.00000 0.01208 0.01206 2.93366 R70 2.13418 -0.02088 0.00000 -0.03602 -0.03602 2.09816 R71 2.67289 0.00704 0.00000 0.01045 0.01044 2.68332 R72 2.86868 0.00514 0.00000 0.00889 0.00889 2.87757 R73 2.91997 0.00314 0.00000 0.00658 0.00660 2.92657 R74 2.12888 -0.02115 0.00000 -0.03623 -0.03623 2.09264 R75 2.71478 0.00936 0.00000 0.01374 0.01376 2.72854 R76 2.62679 -0.00386 0.00000 -0.00467 -0.00467 2.62211 R77 2.91002 0.00349 0.00000 0.00524 0.00524 2.91526 R78 2.12557 -0.01469 0.00000 -0.02505 -0.02505 2.10052 R79 2.67662 0.00458 0.00000 0.00600 0.00600 2.68262 R80 2.90776 -0.00168 0.00000 -0.00509 -0.00509 2.90267 R81 2.13408 -0.01972 0.00000 -0.03402 -0.03402 2.10006 R82 2.65738 0.00772 0.00000 0.00982 0.00982 2.66720 R83 2.12198 -0.01618 0.00000 -0.02747 -0.02747 2.09451 R84 1.83142 0.00221 0.00000 0.00240 0.00240 1.83382 R85 1.82620 0.00459 0.00000 0.00495 0.00495 1.83115 R86 1.83499 0.00500 0.00000 0.00547 0.00547 1.84046 R87 2.57992 -0.01162 0.00000 -0.01299 -0.01299 2.56693 R88 2.32769 -0.02167 0.00000 -0.01479 -0.01479 2.31290 R89 2.70117 0.00493 0.00000 0.00672 0.00672 2.70789 R90 2.10981 -0.01501 0.00000 -0.02507 -0.02507 2.08475 R91 2.11228 -0.01729 0.00000 -0.02897 -0.02897 2.08331 R92 2.11003 -0.01452 0.00000 -0.02426 -0.02426 2.08576 A1 2.17323 -0.00366 0.00000 -0.00846 -0.00849 2.16473 A2 2.15139 -0.00550 0.00000 -0.01049 -0.01048 2.14091 A3 1.95796 0.00915 0.00000 0.01901 0.01902 1.97699 A4 1.94133 0.00137 0.00000 -0.00565 -0.00590 1.93543 A5 1.97353 -0.00878 0.00000 -0.01936 -0.01951 1.95402 A6 1.88978 -0.00036 0.00000 0.00523 0.00524 1.89502 A7 1.92352 -0.00103 0.00000 -0.00392 -0.00405 1.91947 A8 1.99188 -0.00636 0.00000 -0.02307 -0.02310 1.96878 A9 1.73595 0.01591 0.00000 0.05082 0.05089 1.78684 A10 1.91663 0.00227 0.00000 0.00569 0.00575 1.92238 A11 1.88786 -0.00244 0.00000 -0.00940 -0.00945 1.87840 A12 1.96557 -0.00301 0.00000 -0.00890 -0.00897 1.95660 A13 1.93102 -0.00297 0.00000 -0.01326 -0.01332 1.91771 A14 1.92833 0.00323 0.00000 0.01391 0.01391 1.94225 A15 1.83264 0.00265 0.00000 0.01103 0.01106 1.84370 A16 1.96430 -0.00039 0.00000 -0.00114 -0.00117 1.96313 A17 1.87915 -0.00212 0.00000 -0.00992 -0.00992 1.86922 A18 1.93289 0.00334 0.00000 0.01218 0.01217 1.94506 A19 1.89724 -0.00071 0.00000 -0.00221 -0.00226 1.89498 A20 1.87047 -0.00104 0.00000 -0.00397 -0.00395 1.86652 A21 1.91968 0.00093 0.00000 0.00519 0.00521 1.92489 A22 2.13488 0.00068 0.00000 -0.00071 -0.00079 2.13409 A23 2.11165 -0.00594 0.00000 -0.01512 -0.01508 2.09657 A24 2.03662 0.00527 0.00000 0.01583 0.01587 2.05249 A25 1.99859 0.01014 0.00000 0.02283 0.02295 2.02154 A26 2.01353 0.01475 0.00000 0.02973 0.02973 2.04326 A27 1.87347 0.00411 0.00000 0.01134 0.01134 1.88481 A28 1.86356 0.00342 0.00000 0.00942 0.00942 1.87297 A29 1.98281 -0.01040 0.00000 -0.02096 -0.02096 1.96185 A30 2.21673 -0.01389 0.00000 -0.02801 -0.02801 2.18871 A31 2.08360 0.02429 0.00000 0.04895 0.04895 2.13255 A32 2.02992 -0.00500 0.00000 -0.01008 -0.01008 2.01985 A33 1.91764 0.00281 0.00000 0.00757 0.00752 1.92516 A34 1.91842 0.00225 0.00000 0.00599 0.00594 1.92436 A35 1.80339 0.00571 0.00000 0.01610 0.01603 1.81942 A36 1.92275 -0.00370 0.00000 -0.01087 -0.01091 1.91185 A37 1.94951 -0.00315 0.00000 -0.00823 -0.00831 1.94120 A38 1.94884 -0.00314 0.00000 -0.00834 -0.00841 1.94043 A39 1.91079 -0.00348 0.00000 -0.00935 -0.00922 1.90157 A40 1.97741 -0.00269 0.00000 -0.00518 -0.00515 1.97226 A41 1.94863 0.01153 0.00000 0.02743 0.02747 1.97610 A42 1.82126 0.00486 0.00000 0.01316 0.01309 1.83436 A43 1.88305 -0.00508 0.00000 -0.01698 -0.01692 1.86613 A44 1.91627 -0.00591 0.00000 -0.01119 -0.01125 1.90502 A45 1.91876 -0.00345 0.00000 -0.02159 -0.02164 1.89712 A46 1.93609 -0.01374 0.00000 -0.02863 -0.02892 1.90717 A47 2.03290 0.01004 0.00000 0.02997 0.02994 2.06285 A48 1.93882 0.00411 0.00000 0.00725 0.00657 1.94539 A49 1.81337 -0.00630 0.00000 -0.01810 -0.01785 1.79552 A50 1.81882 0.01073 0.00000 0.03480 0.03480 1.85362 A51 1.92167 0.00582 0.00000 0.01337 0.01356 1.93523 A52 1.89812 -0.00330 0.00000 -0.00848 -0.00850 1.88962 A53 1.95823 0.00337 0.00000 0.01365 0.01360 1.97182 A54 1.92217 -0.00297 0.00000 -0.01603 -0.01603 1.90613 A55 1.94371 -0.00497 0.00000 -0.00691 -0.00726 1.93645 A56 1.81689 0.00158 0.00000 0.00277 0.00276 1.81965 A57 1.93993 0.00327 0.00000 0.00622 0.00614 1.94607 A58 1.91001 -0.00469 0.00000 -0.01607 -0.01604 1.89397 A59 1.94544 0.00482 0.00000 0.01743 0.01749 1.96293 A60 1.89221 -0.00012 0.00000 -0.00142 -0.00145 1.89077 A61 1.94947 -0.00440 0.00000 -0.00818 -0.00825 1.94121 A62 1.82215 0.00068 0.00000 0.00065 0.00070 1.82284 A63 1.90008 0.00653 0.00000 0.02009 0.02011 1.92019 A64 1.88337 -0.00256 0.00000 -0.00814 -0.00802 1.87535 A65 1.94029 -0.00113 0.00000 -0.00257 -0.00273 1.93756 A66 1.91021 -0.00296 0.00000 -0.00686 -0.00705 1.90316 A67 1.91354 0.00017 0.00000 0.00211 0.00213 1.91567 A68 1.91590 -0.00008 0.00000 -0.00470 -0.00468 1.91122 A69 1.98841 0.01210 0.00000 0.02831 0.02845 2.01686 A70 2.07929 0.02517 0.00000 0.05073 0.05073 2.13002 A71 1.88456 0.00274 0.00000 0.00754 0.00754 1.89210 A72 1.89248 0.00049 0.00000 0.00135 0.00135 1.89383 A73 2.08905 -0.02794 0.00000 -0.05639 -0.05643 2.03261 A74 2.18527 -0.00829 0.00000 -0.01679 -0.01682 2.16845 A75 2.00865 0.03619 0.00000 0.07288 0.07283 2.08148 A76 1.92275 0.00058 0.00000 0.00160 0.00160 1.92435 A77 1.88603 -0.00029 0.00000 -0.00379 -0.00379 1.88224 A78 1.92611 0.00098 0.00000 -0.00067 -0.00077 1.92534 A79 1.97305 -0.00141 0.00000 0.00101 0.00105 1.97410 A80 1.91714 -0.00158 0.00000 -0.00112 -0.00113 1.91601 A81 1.87785 0.00052 0.00000 0.00105 0.00104 1.87890 A82 1.88287 0.00170 0.00000 0.00349 0.00356 1.88643 A83 1.95699 -0.00061 0.00000 -0.01137 -0.01170 1.94529 A84 2.00786 -0.00477 0.00000 -0.01264 -0.01268 1.99518 A85 1.86259 -0.00495 0.00000 -0.00721 -0.00740 1.85519 A86 1.84413 0.00101 0.00000 0.00414 0.00411 1.84824 A87 1.98888 -0.00493 0.00000 -0.02290 -0.02328 1.96560 A88 1.80116 0.01518 0.00000 0.05372 0.05378 1.85494 A89 1.93874 0.00198 0.00000 0.00498 0.00492 1.94366 A90 1.88218 -0.00051 0.00000 -0.00456 -0.00456 1.87762 A91 1.95176 -0.00190 0.00000 -0.00128 -0.00137 1.95040 A92 1.90322 -0.00458 0.00000 -0.01487 -0.01486 1.88836 A93 1.86398 0.00412 0.00000 0.01287 0.01287 1.87686 A94 1.92389 0.00078 0.00000 0.00250 0.00255 1.92644 A95 1.97596 0.00226 0.00000 0.00138 0.00125 1.97721 A96 1.89237 -0.00232 0.00000 -0.01527 -0.01520 1.87716 A97 1.83222 -0.00590 0.00000 -0.01241 -0.01237 1.81984 A98 1.88729 -0.00003 0.00000 0.00382 0.00378 1.89107 A99 1.96356 0.00394 0.00000 0.01364 0.01365 1.97721 A100 1.91067 0.00183 0.00000 0.00785 0.00762 1.91829 A101 1.89513 -0.01096 0.00000 -0.03452 -0.03434 1.86079 A102 1.89500 0.01808 0.00000 0.05833 0.05823 1.95324 A103 1.94231 -0.00475 0.00000 -0.01667 -0.01759 1.92472 A104 1.91141 -0.00579 0.00000 -0.01274 -0.01253 1.89887 A105 1.89042 0.00234 0.00000 -0.00128 -0.00152 1.88890 A106 1.92916 0.00061 0.00000 0.00548 0.00540 1.93456 A107 1.97505 0.00272 0.00000 0.00708 0.00708 1.98213 A108 2.03292 0.01841 0.00000 0.03711 0.03711 2.07002 A109 1.86920 -0.00184 0.00000 -0.00508 -0.00508 1.86412 A110 1.86854 -0.00309 0.00000 -0.00851 -0.00851 1.86003 A111 1.99734 -0.01237 0.00000 -0.02491 -0.02491 1.97243 A112 2.20856 -0.01137 0.00000 -0.02292 -0.02292 2.18564 A113 2.07606 0.02374 0.00000 0.04790 0.04790 2.12396 A114 2.03625 0.00191 0.00000 0.00384 0.00384 2.04010 A115 1.80395 0.00508 0.00000 0.01399 0.01392 1.81787 A116 1.91590 0.00292 0.00000 0.00813 0.00807 1.92397 A117 1.91907 0.00345 0.00000 0.00948 0.00942 1.92849 A118 1.94981 -0.00338 0.00000 -0.00919 -0.00926 1.94055 A119 1.94853 -0.00408 0.00000 -0.01144 -0.01151 1.93702 A120 1.92326 -0.00323 0.00000 -0.00885 -0.00890 1.91436 A121 1.91305 -0.00202 0.00000 -0.00651 -0.00644 1.90661 A122 1.96963 -0.00494 0.00000 -0.00769 -0.00774 1.96189 A123 1.93596 0.00713 0.00000 0.01495 0.01494 1.95090 A124 1.82174 0.00336 0.00000 0.00939 0.00937 1.83112 A125 1.90885 -0.00435 0.00000 -0.01429 -0.01426 1.89459 A126 1.91077 0.00039 0.00000 0.00307 0.00309 1.91386 A127 1.94399 0.00419 0.00000 0.00333 0.00311 1.94709 A128 1.92465 -0.00974 0.00000 -0.01802 -0.01797 1.90668 A129 1.99746 -0.00839 0.00000 -0.01882 -0.01881 1.97865 A130 1.92773 -0.00151 0.00000 -0.00829 -0.00836 1.91937 A131 1.88160 -0.00282 0.00000 -0.01168 -0.01185 1.86975 A132 1.78172 0.01935 0.00000 0.05704 0.05712 1.83884 A133 1.92681 0.00518 0.00000 0.01226 0.01226 1.93908 A134 1.90372 -0.00088 0.00000 -0.00125 -0.00118 1.90254 A135 1.87179 -0.00075 0.00000 0.00129 0.00125 1.87305 A136 1.91937 -0.00368 0.00000 -0.01228 -0.01229 1.90708 A137 1.92679 -0.00148 0.00000 -0.00358 -0.00361 1.92318 A138 1.91466 0.00172 0.00000 0.00400 0.00396 1.91862 A139 1.91908 0.00329 0.00000 0.00606 0.00602 1.92510 A140 1.90676 -0.00418 0.00000 -0.01582 -0.01582 1.89095 A141 1.94266 0.00223 0.00000 0.00992 0.00995 1.95261 A142 1.89578 0.00037 0.00000 0.00029 0.00033 1.89611 A143 1.97077 -0.00318 0.00000 -0.00441 -0.00450 1.96627 A144 1.82532 0.00114 0.00000 0.00279 0.00283 1.82815 A145 1.88784 0.00323 0.00000 0.01042 0.01039 1.89822 A146 1.90542 -0.00055 0.00000 -0.00082 -0.00086 1.90456 A147 1.94357 -0.00158 0.00000 -0.00663 -0.00665 1.93692 A148 1.88611 -0.00073 0.00000 -0.00110 -0.00105 1.88506 A149 1.92112 0.00024 0.00000 0.00265 0.00266 1.92378 A150 1.91860 -0.00054 0.00000 -0.00418 -0.00419 1.91440 A151 1.99288 0.00919 0.00000 0.02075 0.02081 2.01369 A152 1.88886 -0.00786 0.00000 -0.02167 -0.02167 1.86719 A153 1.85972 0.00061 0.00000 0.00169 0.00169 1.86141 A154 1.89423 0.00286 0.00000 0.00790 0.00790 1.90213 A155 1.95837 -0.00960 0.00000 -0.01936 -0.01936 1.93901 A156 2.25583 -0.01291 0.00000 -0.02602 -0.02602 2.22981 A157 2.06898 0.02251 0.00000 0.04538 0.04538 2.11436 A158 2.04027 -0.00441 0.00000 -0.00888 -0.00888 2.03139 A159 1.91855 0.00205 0.00000 0.00549 0.00544 1.92400 A160 1.80852 0.00570 0.00000 0.01599 0.01592 1.82443 A161 1.91595 0.00359 0.00000 0.00977 0.00971 1.92566 A162 1.94829 -0.00319 0.00000 -0.00855 -0.00862 1.93967 A163 1.92217 -0.00374 0.00000 -0.01082 -0.01086 1.91131 A164 1.94735 -0.00364 0.00000 -0.00971 -0.00980 1.93755 D1 -0.03333 -0.00018 0.00000 -0.00035 -0.00034 -0.03367 D2 3.09901 0.00078 0.00000 -0.00003 0.00000 3.09901 D3 3.06787 -0.00016 0.00000 0.00179 0.00178 3.06965 D4 -0.08297 0.00080 0.00000 0.00211 0.00212 -0.08086 D5 -0.31177 -0.00016 0.00000 0.00465 0.00463 -0.30714 D6 2.86629 0.00008 0.00000 0.00325 0.00323 2.86953 D7 -3.03967 0.00006 0.00000 -0.00086 -0.00087 -3.04054 D8 0.09095 -0.00012 0.00000 -0.00247 -0.00245 0.08850 D9 0.06599 -0.00015 0.00000 0.00056 0.00054 0.06653 D10 -3.08658 -0.00033 0.00000 -0.00105 -0.00104 -3.08762 D11 1.20480 -0.00313 0.00000 -0.02005 -0.01997 1.18483 D12 -0.90415 0.00063 0.00000 -0.00149 -0.00140 -0.90556 D13 -2.92150 0.00060 0.00000 -0.00413 -0.00408 -2.92558 D14 -0.97047 0.00388 0.00000 0.00443 0.00432 -0.96615 D15 -3.07942 0.00765 0.00000 0.02299 0.02289 -3.05653 D16 1.18641 0.00761 0.00000 0.02035 0.02021 1.20663 D17 -2.87640 -0.01057 0.00000 -0.04965 -0.04962 -2.92602 D18 1.29783 -0.00680 0.00000 -0.03109 -0.03105 1.26678 D19 -0.71952 -0.00683 0.00000 -0.03373 -0.03372 -0.75324 D20 0.81896 -0.00184 0.00000 -0.00783 -0.00769 0.81126 D21 -1.36597 0.00374 0.00000 0.01722 0.01727 -1.34870 D22 2.81944 0.00310 0.00000 0.01856 0.01838 2.83782 D23 -2.67242 0.00102 0.00000 0.01371 0.01397 -2.65846 D24 -0.50026 -0.00197 0.00000 -0.00596 -0.00575 -0.50601 D25 1.54671 0.00355 0.00000 0.00976 0.00929 1.55600 D26 0.61167 0.00391 0.00000 0.01658 0.01664 0.62830 D27 2.70217 0.00140 0.00000 0.00661 0.00667 2.70885 D28 -1.48165 0.00318 0.00000 0.01394 0.01397 -1.46768 D29 2.69437 0.00048 0.00000 0.00028 0.00033 2.69470 D30 -1.49831 -0.00203 0.00000 -0.00970 -0.00964 -1.50794 D31 0.60105 -0.00026 0.00000 -0.00237 -0.00234 0.59871 D32 -1.56686 0.00389 0.00000 0.01420 0.01415 -1.55271 D33 0.52365 0.00138 0.00000 0.00422 0.00419 0.52783 D34 2.62301 0.00315 0.00000 0.01155 0.01148 2.63449 D35 -0.81590 -0.00203 0.00000 -0.00690 -0.00695 -0.82285 D36 1.33447 0.00116 0.00000 0.00444 0.00439 1.33886 D37 -2.86619 0.00085 0.00000 0.00229 0.00238 -2.86381 D38 -0.14560 -0.00094 0.00000 -0.00895 -0.00891 -0.15451 D39 3.00487 -0.00181 0.00000 -0.00911 -0.00909 2.99579 D40 -2.22559 0.00242 0.00000 0.00560 0.00564 -2.21996 D41 0.92488 0.00155 0.00000 0.00544 0.00546 0.93034 D42 1.98346 0.00228 0.00000 0.00285 0.00287 1.98633 D43 -1.14925 0.00141 0.00000 0.00269 0.00269 -1.14656 D44 -1.12222 0.00012 0.00000 0.00050 0.00047 -1.12175 D45 3.01237 -0.00078 0.00000 -0.00299 -0.00300 3.00937 D46 0.95280 0.00016 0.00000 -0.00089 -0.00085 0.95196 D47 2.03857 0.00436 0.00000 0.02361 0.02372 2.06230 D48 -2.17295 0.00300 0.00000 0.02196 0.02184 -2.15111 D49 -0.07114 0.00058 0.00000 0.00943 0.00944 -0.06170 D50 -3.13243 -0.00040 0.00000 -0.00223 -0.00227 -3.13470 D51 0.01921 0.00001 0.00000 -0.00027 -0.00023 0.01898 D52 -1.06989 0.00069 0.00000 0.00244 0.00248 -1.06741 D53 1.04876 -0.00064 0.00000 -0.00234 -0.00238 1.04638 D54 3.13082 -0.00010 0.00000 -0.00039 -0.00040 3.13042 D55 -2.85101 -0.00127 0.00000 -0.00568 -0.00571 -2.85672 D56 1.37742 -0.00027 0.00000 -0.00357 -0.00357 1.37385 D57 -0.72497 0.00157 0.00000 0.00517 0.00522 -0.71974 D58 1.40738 -0.00344 0.00000 -0.01284 -0.01291 1.39447 D59 -0.64738 -0.00244 0.00000 -0.01073 -0.01077 -0.65815 D60 -2.74977 -0.00060 0.00000 -0.00199 -0.00197 -2.75174 D61 -0.76700 -0.00262 0.00000 -0.01569 -0.01575 -0.78275 D62 -2.82176 -0.00162 0.00000 -0.01358 -0.01361 -2.83537 D63 1.35904 0.00022 0.00000 -0.00484 -0.00482 1.35423 D64 -0.42798 -0.00178 0.00000 0.00391 0.00398 -0.42400 D65 -2.50508 0.00078 0.00000 0.00964 0.00962 -2.49546 D66 1.76382 0.00680 0.00000 0.02750 0.02755 1.79137 D67 2.61094 0.00171 0.00000 0.01361 0.01352 2.62447 D68 -0.55437 -0.00035 0.00000 -0.00177 -0.00166 -0.55603 D69 -1.57190 0.00111 0.00000 0.00768 0.00750 -1.56440 D70 1.54597 -0.00095 0.00000 -0.00770 -0.00768 1.53829 D71 0.40278 0.00116 0.00000 0.00853 0.00850 0.41128 D72 -2.76253 -0.00090 0.00000 -0.00685 -0.00668 -2.76922 D73 1.44460 -0.00201 0.00000 -0.01793 -0.01762 1.42698 D74 -0.66295 0.00014 0.00000 -0.00110 -0.00081 -0.66376 D75 -2.66325 -0.00168 0.00000 -0.00699 -0.00659 -2.66984 D76 -0.70673 0.00457 0.00000 0.00747 0.00720 -0.69953 D77 -2.81428 0.00673 0.00000 0.02430 0.02401 -2.79027 D78 1.46860 0.00491 0.00000 0.01841 0.01823 1.48684 D79 -2.78289 -0.00607 0.00000 -0.03765 -0.03764 -2.82053 D80 1.39275 -0.00392 0.00000 -0.02082 -0.02083 1.37192 D81 -0.60755 -0.00574 0.00000 -0.02672 -0.02661 -0.63416 D82 1.16400 -0.00423 0.00000 -0.01296 -0.01261 1.15139 D83 -0.97575 0.00695 0.00000 0.02970 0.03000 -0.94575 D84 -2.91826 0.00697 0.00000 0.02965 0.02958 -2.88868 D85 1.23567 0.01051 0.00000 0.08091 0.08149 1.31716 D86 -2.93492 0.00747 0.00000 0.05808 0.05824 -2.87668 D87 -0.90297 0.01378 0.00000 0.07276 0.07202 -0.83094 D88 -0.34647 0.00246 0.00000 0.01014 0.01023 -0.33624 D89 1.74297 0.00133 0.00000 0.00189 0.00191 1.74489 D90 -2.53360 0.00212 0.00000 0.00304 0.00297 -2.53063 D91 1.74658 0.00018 0.00000 -0.00205 -0.00197 1.74460 D92 -2.44717 -0.00095 0.00000 -0.01030 -0.01029 -2.45746 D93 -0.44056 -0.00016 0.00000 -0.00915 -0.00923 -0.44979 D94 -2.53012 -0.00259 0.00000 -0.01237 -0.01223 -2.54235 D95 -0.44068 -0.00372 0.00000 -0.02062 -0.02055 -0.46123 D96 1.56593 -0.00293 0.00000 -0.01947 -0.01949 1.54644 D97 -1.24193 -0.00304 0.00000 -0.01125 -0.01128 -1.25321 D98 0.92117 0.00335 0.00000 0.01127 0.01133 0.93250 D99 2.99186 -0.00173 0.00000 -0.00956 -0.00959 2.98228 D100 -1.03604 -0.00532 0.00000 -0.01910 -0.01911 -1.05515 D101 1.02915 -0.00062 0.00000 -0.00354 -0.00358 1.02557 D102 3.13010 -0.00231 0.00000 -0.00814 -0.00819 3.12191 D103 -3.13604 -0.00146 0.00000 -0.00216 -0.00213 -3.13817 D104 -1.07085 0.00324 0.00000 0.01340 0.01340 -1.05745 D105 1.03010 0.00155 0.00000 0.00880 0.00880 1.03889 D106 1.14884 0.00019 0.00000 0.00236 0.00235 1.15119 D107 -3.06915 0.00489 0.00000 0.01793 0.01789 -3.05127 D108 -0.96820 0.00320 0.00000 0.01332 0.01328 -0.95493 D109 1.33584 0.00439 0.00000 0.02132 0.02128 1.35713 D110 -0.84598 -0.00025 0.00000 0.00606 0.00608 -0.83990 D111 -2.88712 0.00165 0.00000 0.01138 0.01140 -2.87572 D112 2.26746 -0.00268 0.00000 -0.01978 -0.01910 2.24836 D113 -1.93880 -0.00556 0.00000 -0.02147 -0.02174 -1.96054 D114 0.18829 0.00425 0.00000 0.01369 0.01328 0.20158 D115 0.01186 0.00050 0.00000 0.00304 0.00274 0.01460 D116 -3.10833 0.00285 0.00000 0.01790 0.01820 -3.09013 D117 -3.01953 0.01058 0.00000 0.04505 0.04502 -2.97451 D118 1.19707 -0.00149 0.00000 0.00219 0.00218 1.19925 D119 -0.90808 -0.00022 0.00000 0.00388 0.00393 -0.90415 D120 1.16712 0.01211 0.00000 0.04916 0.04918 1.21631 D121 -0.89946 0.00004 0.00000 0.00629 0.00634 -0.89312 D122 -3.00461 0.00131 0.00000 0.00798 0.00809 -2.99652 D123 -0.94324 0.01019 0.00000 0.04445 0.04443 -0.89881 D124 -3.00982 -0.00189 0.00000 0.00159 0.00159 -3.00823 D125 1.16822 -0.00061 0.00000 0.00328 0.00334 1.17156 D126 1.17678 0.00476 0.00000 0.01798 0.01794 1.19472 D127 -0.90093 0.00549 0.00000 0.02376 0.02378 -0.87715 D128 -2.94306 0.00477 0.00000 0.02112 0.02112 -2.92194 D129 2.25019 0.00170 0.00000 0.00929 0.00927 2.25946 D130 -0.94559 0.00231 0.00000 0.01235 0.01232 -0.93327 D131 -1.95198 0.00085 0.00000 0.00589 0.00589 -1.94609 D132 1.13543 0.00145 0.00000 0.00895 0.00894 1.14437 D133 0.11547 0.00017 0.00000 0.00701 0.00703 0.12250 D134 -3.08031 0.00078 0.00000 0.01007 0.01009 -3.07022 D135 1.47222 -0.00234 0.00000 -0.00934 -0.00933 1.46288 D136 -0.61237 0.00240 0.00000 0.00876 0.00876 -0.60361 D137 -2.73030 0.00295 0.00000 0.00947 0.00947 -2.72084 D138 -0.63563 0.00038 0.00000 0.00358 0.00350 -0.63213 D139 -2.72022 0.00512 0.00000 0.02167 0.02160 -2.69863 D140 1.44504 0.00567 0.00000 0.02239 0.02230 1.46733 D141 -2.62174 -0.01250 0.00000 -0.05091 -0.05084 -2.67257 D142 1.57686 -0.00776 0.00000 -0.03282 -0.03274 1.54412 D143 -0.54107 -0.00721 0.00000 -0.03210 -0.03204 -0.57311 D144 -0.35709 -0.00275 0.00000 -0.01687 -0.01691 -0.37400 D145 -2.52559 0.00041 0.00000 0.00293 0.00315 -2.52244 D146 1.66453 -0.00145 0.00000 0.00227 0.00206 1.66659 D147 -2.58167 0.00716 0.00000 0.04628 0.04627 -2.53540 D148 -0.41190 -0.00059 0.00000 0.01107 0.01141 -0.40049 D149 1.57871 0.00733 0.00000 0.03731 0.03698 1.61570 D150 0.83831 0.00223 0.00000 0.01271 0.01271 0.85102 D151 2.93252 0.00203 0.00000 0.00788 0.00785 2.94037 D152 -1.30989 0.00003 0.00000 0.00345 0.00352 -1.30638 D153 2.91028 -0.00007 0.00000 0.00076 0.00077 2.91106 D154 -1.27870 -0.00028 0.00000 -0.00406 -0.00408 -1.28278 D155 0.76207 -0.00227 0.00000 -0.00849 -0.00842 0.75366 D156 -1.29419 0.00071 0.00000 0.00299 0.00293 -1.29126 D157 0.80002 0.00051 0.00000 -0.00184 -0.00193 0.79809 D158 2.84079 -0.00148 0.00000 -0.00627 -0.00626 2.83453 D159 1.11494 -0.00236 0.00000 -0.01008 -0.01009 1.10486 D160 -3.04395 0.00166 0.00000 0.00376 0.00374 -3.04021 D161 -0.97870 -0.00100 0.00000 -0.00518 -0.00515 -0.98385 D162 -2.16299 0.00481 0.00000 0.00329 0.00353 -2.15946 D163 -0.09633 -0.00116 0.00000 -0.01155 -0.01153 -0.10786 D164 1.98510 -0.00154 0.00000 -0.01775 -0.01796 1.96714 D165 2.02310 0.00633 0.00000 0.01899 0.01925 2.04235 D166 -2.19343 0.00036 0.00000 0.00415 0.00419 -2.18924 D167 -0.11200 -0.00002 0.00000 -0.00205 -0.00224 -0.11424 D168 -0.08916 0.00157 0.00000 -0.00206 -0.00186 -0.09101 D169 1.97751 -0.00440 0.00000 -0.01690 -0.01692 1.96059 D170 -2.22425 -0.00477 0.00000 -0.02310 -0.02335 -2.24760 D171 3.04418 0.00247 0.00000 0.01032 0.01025 3.05443 D172 0.88802 0.00132 0.00000 0.00887 0.00902 0.89703 D173 -1.21080 -0.00246 0.00000 -0.01022 -0.01030 -1.22110 D174 2.26156 0.00472 0.00000 0.03128 0.03125 2.29281 D175 -1.97325 0.00536 0.00000 0.03537 0.03538 -1.93787 D176 0.14841 0.00329 0.00000 0.02528 0.02530 0.17372 D177 -3.12993 -0.00147 0.00000 -0.00734 -0.00733 -3.13726 D178 0.06141 -0.00096 0.00000 -0.00799 -0.00799 0.05342 D179 3.09693 0.00064 0.00000 0.00508 0.00508 3.10200 D180 -1.10397 0.00087 0.00000 0.00587 0.00589 -1.09807 D181 1.01461 0.00096 0.00000 0.00620 0.00618 1.02079 D182 -2.68844 0.00084 0.00000 0.00662 0.00663 -2.68180 D183 1.53399 0.00013 0.00000 0.00251 0.00254 1.53653 D184 -0.56142 0.00109 0.00000 0.00671 0.00673 -0.55470 D185 1.57257 0.00094 0.00000 0.00377 0.00374 1.57632 D186 -0.48818 0.00023 0.00000 -0.00034 -0.00035 -0.48853 D187 -2.58360 0.00119 0.00000 0.00385 0.00384 -2.57976 D188 -0.57882 -0.00133 0.00000 -0.00589 -0.00589 -0.58471 D189 -2.63957 -0.00204 0.00000 -0.01000 -0.00998 -2.64956 D190 1.54820 -0.00108 0.00000 -0.00581 -0.00580 1.54240 D191 -0.63558 -0.00317 0.00000 -0.00273 -0.00266 -0.63824 D192 -2.71160 -0.00023 0.00000 0.00331 0.00337 -2.70822 D193 1.52973 0.00286 0.00000 0.01349 0.01351 1.54324 D194 -1.88844 0.00020 0.00000 0.00572 0.00577 -1.88267 D195 1.25086 0.00073 0.00000 0.00957 0.00958 1.26044 D196 0.22367 -0.00062 0.00000 -0.00222 -0.00221 0.22146 D197 -2.92022 -0.00008 0.00000 0.00162 0.00160 -2.91862 D198 2.20985 0.00123 0.00000 0.00287 0.00286 2.21270 D199 -0.93404 0.00177 0.00000 0.00672 0.00667 -0.92737 D200 1.67518 -0.00169 0.00000 -0.00822 -0.00823 1.66695 D201 -0.43565 0.00019 0.00000 0.00010 0.00008 -0.43557 D202 -2.50808 -0.00096 0.00000 -0.00470 -0.00470 -2.51277 D203 -0.47159 0.00422 0.00000 0.01281 0.01275 -0.45884 D204 -2.58242 0.00610 0.00000 0.02113 0.02107 -2.56136 D205 1.62834 0.00495 0.00000 0.01632 0.01629 1.64463 D206 -2.46824 -0.00848 0.00000 -0.03538 -0.03537 -2.50361 D207 1.70411 -0.00660 0.00000 -0.02706 -0.02705 1.67705 D208 -0.36831 -0.00775 0.00000 -0.03187 -0.03183 -0.40015 D209 1.17274 -0.00178 0.00000 -0.01057 -0.01042 1.16233 D210 -0.98349 0.00068 0.00000 0.00340 0.00339 -0.98010 D211 -2.98073 -0.00529 0.00000 -0.00882 -0.00889 -2.98962 D212 0.93080 -0.00269 0.00000 -0.00783 -0.00803 0.92277 D213 3.10405 -0.00530 0.00000 -0.02574 -0.02565 3.07840 D214 -1.14819 0.00086 0.00000 -0.01320 -0.01310 -1.16129 D215 -0.60382 -0.00059 0.00000 -0.00181 -0.00183 -0.60565 D216 1.47517 -0.00071 0.00000 -0.00746 -0.00748 1.46769 D217 -2.80106 -0.00054 0.00000 -0.00783 -0.00789 -2.80895 D218 1.49766 -0.00074 0.00000 -0.00344 -0.00348 1.49418 D219 -2.70654 -0.00086 0.00000 -0.00909 -0.00912 -2.71566 D220 -0.69959 -0.00070 0.00000 -0.00946 -0.00953 -0.70912 D221 -2.67042 -0.00197 0.00000 -0.00881 -0.00880 -2.67922 D222 -0.59143 -0.00208 0.00000 -0.01447 -0.01444 -0.60588 D223 1.41552 -0.00192 0.00000 -0.01484 -0.01486 1.40066 D224 -3.04863 -0.00135 0.00000 -0.00080 -0.00077 -3.04940 D225 -0.94869 0.00361 0.00000 0.01279 0.01279 -0.93589 D226 1.16922 -0.00082 0.00000 -0.00223 -0.00226 1.16696 D227 -0.94160 -0.00332 0.00000 -0.01438 -0.01438 -0.95598 D228 1.10787 -0.00018 0.00000 -0.00302 -0.00305 1.10482 D229 -3.07832 -0.00065 0.00000 -0.00293 -0.00292 -3.08124 D230 -3.02729 -0.00041 0.00000 0.00112 0.00113 -3.02617 D231 -0.97783 0.00274 0.00000 0.01249 0.01245 -0.96538 D232 1.11917 0.00226 0.00000 0.01258 0.01258 1.13175 D233 1.23960 -0.00021 0.00000 0.00005 0.00004 1.23963 D234 -2.99412 0.00294 0.00000 0.01141 0.01136 -2.98276 D235 -0.89713 0.00246 0.00000 0.01150 0.01149 -0.88564 D236 1.25937 0.00395 0.00000 0.01932 0.01929 1.27866 D237 -0.90896 0.00027 0.00000 0.00693 0.00695 -0.90200 D238 -2.96699 0.00077 0.00000 0.00716 0.00716 -2.95983 D239 -3.11394 -0.00048 0.00000 -0.00274 -0.00268 -3.11662 D240 0.02968 -0.00091 0.00000 -0.00604 -0.00610 0.02358 D241 1.02841 -0.00049 0.00000 -0.00181 -0.00184 1.02658 D242 3.11272 -0.00007 0.00000 -0.00030 -0.00032 3.11239 D243 -1.08851 0.00052 0.00000 0.00183 0.00188 -1.08663 Item Value Threshold Converged? Maximum Force 0.036190 0.000450 NO RMS Force 0.007330 0.000300 NO Maximum Displacement 0.805569 0.001800 NO RMS Displacement 0.210898 0.001200 NO Predicted change in Energy=-4.455988D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 05:27:01 2014, MaxMem= 1048576000 cpu: 2.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.466203 -0.399190 -0.986522 2 6 0 5.555858 0.660036 -0.010698 3 6 0 5.529212 1.649790 -1.181332 4 6 0 6.970158 1.938161 -1.668636 5 6 0 7.852558 0.732001 -1.591033 6 1 0 5.059112 2.586988 -0.818255 7 1 0 6.897991 2.257651 -2.735091 8 1 0 8.843852 0.800951 -2.042043 9 1 0 6.013291 1.120951 0.885488 10 8 0 6.253464 -0.558464 -0.349478 11 8 0 4.241918 0.201951 0.220458 12 8 0 4.708659 1.197618 -2.242695 13 1 0 4.930234 0.270325 -2.418361 14 8 0 7.590087 2.957350 -0.888173 15 1 0 7.089771 3.774656 -1.031383 16 6 0 8.295507 -1.626237 -0.981364 17 8 0 7.653451 -2.682281 -0.420100 18 8 0 9.427965 -1.718110 -1.434562 19 6 0 8.396072 -3.906788 -0.370119 20 1 0 8.653052 -4.240648 -1.389979 21 1 0 9.319982 -3.769533 0.217015 22 1 0 7.713078 -4.618374 0.122542 23 6 0 2.799631 0.679976 2.125807 24 6 0 1.464521 -0.403159 0.420819 25 6 0 2.152414 -1.782256 0.593075 26 6 0 3.419095 -1.661512 1.482253 27 6 0 3.919839 -0.209713 1.555574 28 1 0 2.765721 0.554408 3.232334 29 1 0 2.445181 -2.152867 -0.411308 30 1 0 3.161087 -1.995270 2.512171 31 1 0 4.809613 -0.158300 2.212435 32 1 0 1.990817 0.160139 -0.380964 33 8 0 1.500614 0.303061 1.668708 34 8 0 0.120112 -0.377564 -0.007435 35 8 0 1.277431 -2.778064 1.090854 36 1 0 1.097339 -2.588571 2.023481 37 8 0 4.446657 -2.535448 1.076863 38 1 0 4.882884 -2.157125 0.294570 39 6 0 3.013449 2.160085 1.854922 40 8 0 1.903578 2.915655 1.738102 41 8 0 4.111435 2.694534 1.779118 42 6 0 -1.979912 0.447839 0.770575 43 6 0 -3.476126 -0.671096 -0.709845 44 6 0 -3.182957 -1.877897 0.206681 45 6 0 -1.674898 -2.042403 0.450245 46 6 0 -0.965023 -0.707164 0.871281 47 1 0 -2.743486 0.302367 1.569854 48 1 0 -3.552432 -2.789558 -0.310300 49 1 0 -1.546531 -2.780558 1.270649 50 1 0 -0.608552 -0.763832 1.915320 51 1 0 -3.377891 -0.941358 -1.779401 52 8 0 -2.612263 0.441350 -0.508039 53 8 0 -4.783195 -0.225853 -0.376657 54 8 0 -3.806212 -1.740863 1.469295 55 1 0 -4.766805 -1.731428 1.309588 56 8 0 -1.183127 -2.578531 -0.760504 57 1 0 -0.221043 -2.621461 -0.672510 58 6 0 -1.353631 1.807206 0.977177 59 8 0 -1.672321 2.689636 0.003259 60 8 0 -0.669206 2.131469 1.941547 61 6 0 -1.116111 4.008430 0.114623 62 1 0 -1.469835 4.527495 -0.790952 63 1 0 -1.487120 4.503164 1.028374 64 1 0 -0.014142 3.962122 0.138422 65 6 0 -7.008995 -0.382785 -1.326117 66 6 0 -7.315823 0.954526 0.667825 67 6 0 -6.350455 2.077601 0.214880 68 6 0 -5.804771 1.803071 -1.201718 69 6 0 -5.614801 0.294039 -1.416439 70 1 0 -7.482847 -0.379922 -2.330219 71 1 0 -5.501541 2.135561 0.930091 72 1 0 -6.546231 2.176387 -1.940549 73 1 0 -5.164540 0.112423 -2.412811 74 1 0 -6.794287 0.190662 1.276758 75 8 0 -7.907713 0.337743 -0.495806 76 8 0 -8.384508 1.418228 1.421628 77 1 0 -8.805169 2.127789 0.910482 78 8 0 -7.080878 3.294739 0.231204 79 1 0 -6.495022 3.975047 -0.133381 80 8 0 -4.631430 2.541806 -1.465619 81 1 0 -3.892223 2.151599 -0.965765 82 6 0 -6.907534 -1.823082 -0.842381 83 8 0 -7.152959 -2.696764 -1.853121 84 8 0 -6.646761 -2.217979 0.286367 85 1 0 1.102388 2.364237 1.865375 86 6 0 -7.118145 -4.088669 -1.514385 87 1 0 -7.859146 -4.308490 -0.727208 88 1 0 -7.369862 -4.608306 -2.453531 89 1 0 -6.111288 -4.372672 -1.162501 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1227647 0.0229031 0.0209362 Leave Link 202 at Thu Mar 27 05:27:01 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7727.4958219175 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 05:27:01 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 729 729 729 729 729 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 05:27:03 2014, MaxMem= 1048576000 cpu: 20.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 05:27:03 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= -0.000135 0.005892 0.011722 Rot= 0.999995 -0.002935 0.000991 -0.000063 Ang= -0.36 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.84790477617 Leave Link 401 at Thu Mar 27 05:27:09 2014, MaxMem= 1048576000 cpu: 43.0 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.83850369056 DIIS: error= 3.74D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.83850369056 IErMin= 1 ErrMin= 3.74D-03 ErrMax= 3.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-02 BMatP= 6.56D-02 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.74D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.443 Goal= None Shift= 0.000 GapD= 1.443 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.15D-04 MaxDP=2.37D-02 OVMax= 2.87D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.15D-04 CP: 9.98D-01 E= -2856.95226459615 Delta-E= -0.113760905590 Rises=F Damp=F DIIS: error= 7.33D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95226459615 IErMin= 2 ErrMin= 7.33D-04 ErrMax= 7.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-03 BMatP= 6.56D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.33D-03 Coeff-Com: -0.270D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.268D-01 0.103D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.20D-04 MaxDP=1.09D-02 DE=-1.14D-01 OVMax= 1.53D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.16D-04 CP: 9.97D-01 1.06D+00 E= -2856.95078460578 Delta-E= 0.001479990371 Rises=F Damp=F DIIS: error= 1.42D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95226459615 IErMin= 2 ErrMin= 7.33D-04 ErrMax= 1.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-03 BMatP= 1.99D-03 IDIUse=3 WtCom= 2.10D-01 WtEn= 7.90D-01 Coeff-Com: -0.438D-01 0.654D+00 0.389D+00 Coeff-En: 0.000D+00 0.637D+00 0.363D+00 Coeff: -0.920D-02 0.641D+00 0.369D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.37D-05 MaxDP=9.43D-03 DE= 1.48D-03 OVMax= 1.29D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.04D-05 CP: 9.98D-01 1.08D+00 4.24D-01 E= -2856.95432896358 Delta-E= -0.003544357802 Rises=F Damp=F DIIS: error= 3.73D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95432896358 IErMin= 4 ErrMin= 3.73D-04 ErrMax= 3.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-04 BMatP= 1.99D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.73D-03 Coeff-Com: -0.212D-01 0.255D+00 0.202D+00 0.564D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.211D-01 0.254D+00 0.201D+00 0.566D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=2.49D-03 DE=-3.54D-03 OVMax= 3.66D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.39D-05 CP: 9.98D-01 1.08D+00 4.53D-01 6.95D-01 E= -2856.95442143933 Delta-E= -0.000092475746 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95442143933 IErMin= 5 ErrMin= 1.41D-04 ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-05 BMatP= 1.49D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: -0.689D-02 0.674D-01 0.721D-01 0.369D+00 0.499D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.206D+00 0.794D+00 Coeff: -0.688D-02 0.673D-01 0.720D-01 0.368D+00 0.499D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.82D-06 MaxDP=9.05D-04 DE=-9.25D-05 OVMax= 1.27D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.95447401095 Delta-E= -0.000052571624 Rises=F Damp=F DIIS: error= 7.00D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95447401095 IErMin= 1 ErrMin= 7.00D-05 ErrMax= 7.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-06 BMatP= 8.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.82D-06 MaxDP=9.05D-04 DE=-5.26D-05 OVMax= 4.73D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.42D-05 CP: 1.00D+00 E= -2856.95447781182 Delta-E= -0.000003800867 Rises=F Damp=F DIIS: error= 5.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95447781182 IErMin= 2 ErrMin= 5.30D-05 ErrMax= 5.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-06 BMatP= 8.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D+00 0.581D+00 Coeff: 0.419D+00 0.581D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.84D-06 MaxDP=4.53D-04 DE=-3.80D-06 OVMax= 6.14D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.82D-06 CP: 1.00D+00 9.85D-01 E= -2856.95447957815 Delta-E= -0.000001766333 Rises=F Damp=F DIIS: error= 4.92D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.95447957815 IErMin= 3 ErrMin= 4.92D-05 ErrMax= 4.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-06 BMatP= 5.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-01 0.426D+00 0.548D+00 Coeff: 0.263D-01 0.426D+00 0.548D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=2.65D-04 DE=-1.77D-06 OVMax= 3.82D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.93D-07 CP: 1.00D+00 9.99D-01 5.62D-01 E= -2856.95448177648 Delta-E= -0.000002198331 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95448177648 IErMin= 4 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-07 BMatP= 3.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-02 0.249D+00 0.360D+00 0.394D+00 Coeff: -0.304D-02 0.249D+00 0.360D+00 0.394D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.55D-07 MaxDP=5.67D-05 DE=-2.20D-06 OVMax= 8.93D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.14D-07 CP: 1.00D+00 1.00D+00 5.82D-01 4.33D-01 E= -2856.95448198076 Delta-E= -0.000000204280 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95448198076 IErMin= 5 ErrMin= 1.65D-06 ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-09 BMatP= 2.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-02 0.121D+00 0.179D+00 0.224D+00 0.479D+00 Coeff: -0.295D-02 0.121D+00 0.179D+00 0.224D+00 0.479D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=9.72D-08 MaxDP=9.96D-06 DE=-2.04D-07 OVMax= 7.30D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.83D-08 CP: 1.00D+00 1.00D+00 5.84D-01 4.48D-01 6.88D-01 E= -2856.95448198602 Delta-E= -0.000000005251 Rises=F Damp=F DIIS: error= 2.77D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95448198602 IErMin= 6 ErrMin= 2.77D-07 ErrMax= 2.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-10 BMatP= 6.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.323D-01 0.488D-01 0.658D-01 0.200D+00 0.654D+00 Coeff: -0.101D-02 0.323D-01 0.488D-01 0.658D-01 0.200D+00 0.654D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=1.97D-06 DE=-5.25D-09 OVMax= 2.59D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.23D-08 CP: 1.00D+00 1.00D+00 5.84D-01 4.49D-01 7.23D-01 CP: 9.27D-01 E= -2856.95448198617 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 2.66D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95448198617 IErMin= 7 ErrMin= 2.66D-07 ErrMax= 2.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-11 BMatP= 2.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-03 0.160D-02 0.285D-02 0.641D-02 0.478D-01 0.390D+00 Coeff-Com: 0.552D+00 Coeff: -0.168D-03 0.160D-02 0.285D-02 0.641D-02 0.478D-01 0.390D+00 Coeff: 0.552D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=1.75D-06 DE=-1.56D-10 OVMax= 1.83D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.88D-09 CP: 1.00D+00 1.00D+00 5.84D-01 4.51D-01 7.35D-01 CP: 9.89D-01 7.17D-01 E= -2856.95448198637 Delta-E= -0.000000000193 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.95448198637 IErMin= 8 ErrMin= 1.48D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 6.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.823D-04-0.535D-02-0.775D-02-0.855D-02-0.560D-02 0.146D+00 Coeff-Com: 0.383D+00 0.498D+00 Coeff: 0.823D-04-0.535D-02-0.775D-02-0.855D-02-0.560D-02 0.146D+00 Coeff: 0.383D+00 0.498D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.24D-09 MaxDP=8.05D-07 DE=-1.93D-10 OVMax= 8.77D-07 SCF Done: E(RB3LYP) = -2856.95448199 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0088 KE= 2.831994364779D+03 PE=-2.214811335006D+04 EE= 8.731668681373D+03 Leave Link 502 at Thu Mar 27 05:30:26 2014, MaxMem= 1048576000 cpu: 1570.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 05:30:27 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 05:30:27 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 05:31:20 2014, MaxMem= 1048576000 cpu: 426.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.00981768D-01-8.62029742D-01-7.99701140D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005901065 -0.000182806 0.002310940 2 6 -0.012806505 -0.005765644 0.001460288 3 6 -0.002804693 0.005594010 0.000315577 4 6 -0.000796091 0.007159567 -0.004252639 5 6 0.004682316 0.001507354 -0.003095368 6 1 0.005230369 -0.008260432 -0.002164738 7 1 -0.001261091 -0.002894599 0.007943116 8 1 -0.004296789 -0.003611985 0.002843554 9 1 -0.002836110 -0.004027518 -0.006655070 10 8 0.007527042 0.006689163 -0.005314416 11 8 0.008596176 0.009057517 0.007222802 12 8 -0.000879972 -0.002146267 -0.000964339 13 1 0.000174005 -0.001760061 -0.000628246 14 8 0.002683231 -0.000855644 0.002488253 15 1 -0.000529787 0.002439894 -0.000183652 16 6 0.018833929 -0.021385493 -0.001654259 17 8 -0.002142578 0.011770576 -0.001968922 18 8 -0.013675431 0.008108433 0.003302465 19 6 0.000470135 -0.004957127 0.001038836 20 1 -0.000761904 0.001120089 0.006625714 21 1 -0.005228831 -0.001889784 -0.003936035 22 1 0.006690721 0.003623232 -0.003814768 23 6 -0.002438842 -0.004012238 0.008791361 24 6 -0.007693595 0.012426219 -0.007382285 25 6 -0.003175470 -0.000198768 -0.009134335 26 6 0.008157196 -0.003317686 0.003735872 27 6 0.001243050 0.000719334 0.006482643 28 1 0.002552688 0.000516383 -0.008854512 29 1 -0.000818288 0.004799644 0.008927460 30 1 -0.000731415 0.004864858 -0.008238193 31 1 -0.006276794 0.000078141 -0.006177630 32 1 -0.003330217 -0.004291791 0.010014210 33 8 0.004196917 -0.006828392 0.002137512 34 8 0.007659246 -0.009388717 -0.003969295 35 8 -0.004704649 -0.003862109 -0.001887036 36 1 -0.001009348 0.000237575 0.001953005 37 8 -0.001011322 -0.003399801 0.001449365 38 1 0.002537827 0.002093528 -0.000053195 39 6 0.010800674 0.035841490 -0.005245489 40 8 0.011570233 -0.011806086 0.002560805 41 8 -0.009175171 -0.015601963 0.002827551 42 6 -0.009299194 -0.000566888 0.004867986 43 6 -0.004022746 0.012107541 0.002052655 44 6 -0.001570536 -0.004936488 0.002131254 45 6 0.001038380 -0.014565319 -0.000282583 46 6 0.003261124 0.005715188 0.008656644 47 1 0.007608532 0.001875757 -0.005703376 48 1 0.004822674 0.006184878 0.003094235 49 1 -0.002767049 0.006171568 -0.004510179 50 1 -0.003409219 0.000565487 -0.007794230 51 1 -0.002961227 0.002823487 0.008266347 52 8 0.006258564 -0.009488994 -0.001439229 53 8 0.002394536 -0.007917798 -0.011372197 54 8 0.001001879 -0.000978993 0.001454640 55 1 -0.001876747 0.000816984 -0.000868585 56 8 -0.000864132 0.003151748 -0.001321970 57 1 0.003188565 -0.000725206 0.001354462 58 6 0.006470812 0.026531096 -0.000143452 59 8 -0.000073415 -0.014822860 0.006129473 60 8 -0.011205453 -0.012104599 -0.006661926 61 6 0.002134694 0.006739919 -0.000899578 62 1 0.003273111 -0.002041471 0.007503781 63 1 0.002846465 -0.002253758 -0.005679750 64 1 -0.007107268 0.000859689 0.000268387 65 6 -0.007115301 0.004380647 -0.008081712 66 6 -0.009703329 -0.003526486 0.007012165 67 6 0.001799991 0.000326413 0.003848941 68 6 0.000209931 -0.000013310 -0.006782791 69 6 -0.001957265 0.000886273 -0.004919607 70 1 0.006017254 -0.001273674 0.008809544 71 1 -0.005104856 -0.001836183 -0.005144148 72 1 0.003765831 -0.004989035 0.008402513 73 1 -0.001963985 -0.000120742 0.007399585 74 1 -0.004366630 0.006987503 -0.005891243 75 8 0.004759671 -0.003034301 -0.000920902 76 8 0.006041155 -0.004513641 0.003408574 77 1 0.002447469 0.004083088 -0.000391539 78 8 -0.001015393 0.001860870 0.000088954 79 1 0.000808389 0.001289725 -0.001343483 80 8 0.000969262 0.004475688 -0.001262015 81 1 0.002596770 -0.002247867 0.000602063 82 6 0.001771445 -0.025875464 0.005179678 83 8 -0.000002896 0.013542205 0.001637379 84 8 -0.003071151 0.011058456 -0.009279475 85 1 -0.006144881 0.000553603 -0.001127144 86 6 0.000214340 -0.006174263 -0.000475062 87 1 0.005010187 0.000442241 -0.004792577 88 1 0.002115283 0.001886789 0.007902653 89 1 -0.006543436 0.000488401 -0.001840065 ------------------------------------------------------------------- Cartesian Forces: Max 0.035841490 RMS 0.006462105 Leave Link 716 at Thu Mar 27 05:31:20 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 0.022455502 RMS 0.003999578 Search for a local minimum. Step number 2 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .39996D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.69D-02 DEPred=-4.46D-02 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 3.98D-01 DXNew= 5.0454D-01 1.1948D+00 Trust test= 8.28D-01 RLast= 3.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00301 0.00303 0.00311 0.00485 0.00497 Eigenvalues --- 0.00525 0.00527 0.00529 0.00552 0.00686 Eigenvalues --- 0.00887 0.00945 0.01018 0.01056 0.01058 Eigenvalues --- 0.01255 0.01270 0.01282 0.01283 0.01300 Eigenvalues --- 0.01303 0.01335 0.01350 0.01365 0.01410 Eigenvalues --- 0.01431 0.01451 0.01475 0.01499 0.01509 Eigenvalues --- 0.01536 0.01543 0.01560 0.01562 0.01610 Eigenvalues --- 0.01612 0.01781 0.01832 0.01852 0.02152 Eigenvalues --- 0.02167 0.02230 0.02316 0.02324 0.02963 Eigenvalues --- 0.02980 0.03112 0.03359 0.03453 0.03604 Eigenvalues --- 0.04158 0.04277 0.04282 0.04427 0.04455 Eigenvalues --- 0.04501 0.04577 0.04668 0.04740 0.04770 Eigenvalues --- 0.04836 0.04857 0.04878 0.04939 0.04985 Eigenvalues --- 0.05006 0.05018 0.05209 0.05239 0.05469 Eigenvalues --- 0.05531 0.05588 0.05802 0.05868 0.05974 Eigenvalues --- 0.06249 0.06334 0.06406 0.06436 0.06498 Eigenvalues --- 0.06570 0.06627 0.06689 0.06913 0.06953 Eigenvalues --- 0.06982 0.07077 0.07141 0.07298 0.07582 Eigenvalues --- 0.07960 0.08207 0.08304 0.08437 0.09461 Eigenvalues --- 0.09551 0.09806 0.09879 0.10225 0.10253 Eigenvalues --- 0.10258 0.10786 0.10805 0.10808 0.10866 Eigenvalues --- 0.11133 0.11285 0.12147 0.12329 0.12839 Eigenvalues --- 0.13160 0.13776 0.15124 0.15333 0.15859 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16198 Eigenvalues --- 0.16689 0.16760 0.17145 0.17463 0.17575 Eigenvalues --- 0.17770 0.17955 0.19003 0.19209 0.19359 Eigenvalues --- 0.19493 0.19774 0.19830 0.20028 0.20171 Eigenvalues --- 0.20357 0.21103 0.21756 0.23554 0.23937 Eigenvalues --- 0.24985 0.24990 0.24995 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25870 0.26117 Eigenvalues --- 0.26190 0.26634 0.26869 0.26960 0.27390 Eigenvalues --- 0.27529 0.27571 0.27756 0.27881 0.28119 Eigenvalues --- 0.28247 0.28287 0.28420 0.30279 0.30313 Eigenvalues --- 0.30371 0.30524 0.30548 0.30559 0.30635 Eigenvalues --- 0.30638 0.30672 0.30729 0.30766 0.30857 Eigenvalues --- 0.30916 0.31024 0.31092 0.31135 0.31176 Eigenvalues --- 0.31253 0.31320 0.31618 0.31736 0.31765 Eigenvalues --- 0.31783 0.31801 0.31878 0.31918 0.31930 Eigenvalues --- 0.31938 0.31942 0.32297 0.33519 0.34727 Eigenvalues --- 0.37476 0.38254 0.38602 0.38893 0.39481 Eigenvalues --- 0.40474 0.40693 0.40835 0.40858 0.40965 Eigenvalues --- 0.41063 0.41285 0.41438 0.42070 0.42477 Eigenvalues --- 0.42987 0.43031 0.43307 0.43407 0.43775 Eigenvalues --- 0.43943 0.44378 0.44581 0.44651 0.46776 Eigenvalues --- 0.47190 0.49470 0.51764 0.52051 0.52219 Eigenvalues --- 0.53070 0.53158 0.53256 0.53321 0.53551 Eigenvalues --- 0.53918 0.54060 0.54115 0.54140 0.54184 Eigenvalues --- 0.54225 0.55689 0.87462 0.89316 0.89880 Eigenvalues --- 0.90273 RFO step: Lambda=-4.64983369D-02 EMin= 3.01192466D-03 Quartic linear search produced a step of 0.40383. Iteration 1 RMS(Cart)= 0.37834768 RMS(Int)= 0.01245365 Iteration 2 RMS(Cart)= 0.09211106 RMS(Int)= 0.00066878 Iteration 3 RMS(Cart)= 0.00270077 RMS(Int)= 0.00037851 Iteration 4 RMS(Cart)= 0.00000228 RMS(Int)= 0.00037850 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037850 ITry= 1 IFail=0 DXMaxC= 1.55D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53131 -0.00142 -0.00364 -0.00538 -0.00916 2.52215 R2 2.60613 -0.00419 -0.00215 -0.01172 -0.01389 2.59224 R3 2.79872 0.00533 0.00237 0.01900 0.02137 2.82009 R4 2.89733 -0.00192 -0.00293 -0.01008 -0.01281 2.88452 R5 2.09140 -0.00824 -0.01320 -0.03694 -0.05013 2.04127 R6 2.72944 0.00093 0.00498 0.00583 0.01090 2.74034 R7 2.66559 -0.00923 -0.00091 -0.02553 -0.02645 2.63915 R8 2.92569 0.00050 0.00262 0.00366 0.00628 2.93197 R9 2.09679 -0.00990 -0.01464 -0.04417 -0.05881 2.03798 R10 2.67532 0.00285 0.00439 0.01039 0.01478 2.69010 R11 2.82795 0.00170 0.00249 0.00763 0.00999 2.83793 R12 2.10822 -0.00834 -0.01135 -0.03683 -0.04817 2.06004 R13 2.69389 0.00333 0.00447 0.01198 0.01645 2.71034 R14 2.06217 -0.00531 -0.00762 -0.02231 -0.02993 2.03224 R15 2.70946 -0.00085 0.00179 -0.00136 0.00042 2.70988 R16 1.83199 0.00184 0.00210 0.00551 0.00761 1.83959 R17 1.83100 0.00236 0.00219 0.00672 0.00892 1.83992 R18 2.56508 -0.00791 -0.00511 -0.02162 -0.02673 2.53835 R19 2.31157 -0.01449 -0.00705 -0.02540 -0.03245 2.27912 R20 2.70792 0.00240 0.00155 0.00783 0.00938 2.71730 R21 2.08523 -0.00664 -0.00985 -0.02893 -0.03878 2.04645 R22 2.08485 -0.00671 -0.00997 -0.02924 -0.03921 2.04564 R23 2.08346 -0.00819 -0.01188 -0.03565 -0.04753 2.03593 R24 2.91017 -0.00148 0.00192 -0.00612 -0.00439 2.90578 R25 2.10543 -0.00893 -0.01247 -0.03959 -0.05205 2.05338 R26 2.69804 0.00822 0.00309 0.02809 0.03084 2.72888 R27 2.87202 0.00992 0.00121 0.03750 0.03871 2.91073 R28 2.93046 -0.00303 0.00549 -0.00289 0.00260 2.93306 R29 2.10189 -0.01097 -0.01563 -0.04900 -0.06462 2.03726 R30 2.71047 0.00285 0.00454 0.01200 0.01651 2.72699 R31 2.66679 -0.00390 0.00598 -0.00649 -0.00051 2.66628 R32 2.93346 0.00190 0.00683 0.00922 0.01630 2.94976 R33 2.09738 -0.00990 -0.01385 -0.04368 -0.05753 2.03985 R34 2.67582 0.00610 0.00362 0.01873 0.02234 2.69817 R35 2.90541 -0.00180 -0.00178 -0.01702 -0.01853 2.88688 R36 2.10320 -0.00891 -0.01248 -0.03944 -0.05192 2.05128 R37 2.66176 0.00152 0.00198 0.00528 0.00726 2.66902 R38 2.09223 -0.00871 -0.01266 -0.03835 -0.05101 2.04122 R39 2.71114 0.00349 0.00353 0.01214 0.01567 2.72681 R40 1.83034 0.00211 0.00176 0.00589 0.00765 1.83799 R41 1.83742 0.00200 0.00153 0.00553 0.00706 1.84448 R42 2.54682 -0.01090 -0.00363 -0.02656 -0.03019 2.51663 R43 2.31208 -0.01522 -0.00772 -0.02703 -0.03475 2.27734 R44 1.85363 0.00456 0.00396 0.01312 0.01709 1.87072 R45 2.91176 0.00303 -0.00031 0.01163 0.01127 2.92303 R46 2.10690 -0.00954 -0.01349 -0.04257 -0.05607 2.05083 R47 2.69560 -0.00008 0.00018 -0.00086 -0.00073 2.69488 R48 2.85517 0.00117 0.00362 0.00610 0.00972 2.86489 R49 2.91676 0.00006 -0.00021 0.00127 0.00124 2.91800 R50 2.09295 -0.00893 -0.01295 -0.03939 -0.05234 2.04061 R51 2.68881 -0.00024 0.00549 0.00304 0.00874 2.69755 R52 2.68427 -0.00508 0.00102 -0.01344 -0.01241 2.67185 R53 2.90344 -0.00238 -0.00318 -0.01105 -0.01433 2.88911 R54 2.09998 -0.00812 -0.01158 -0.03583 -0.04741 2.05258 R55 2.67342 0.00089 0.00070 0.00286 0.00355 2.67698 R56 2.96636 0.00243 0.01568 0.01705 0.03255 2.99891 R57 2.09956 -0.00775 -0.01290 -0.03525 -0.04815 2.05141 R58 2.66926 -0.00014 -0.00154 -0.00133 -0.00287 2.66639 R59 2.08753 -0.00850 -0.01336 -0.03783 -0.05119 2.03634 R60 2.70105 -0.00163 0.00193 -0.00347 -0.00154 2.69951 R61 1.84026 0.00200 0.00203 0.00589 0.00793 1.84819 R62 1.82747 0.00333 -0.00066 0.00701 0.00635 1.83381 R63 2.55551 -0.01304 -0.00538 -0.03315 -0.03853 2.51698 R64 2.31720 -0.01470 -0.00662 -0.02556 -0.03218 2.28502 R65 2.71292 0.00357 0.00280 0.01199 0.01479 2.72771 R66 2.08266 -0.00818 -0.01210 -0.03573 -0.04782 2.03483 R67 2.08500 -0.00667 -0.00988 -0.02906 -0.03894 2.04607 R68 2.08474 -0.00713 -0.01100 -0.03137 -0.04237 2.04237 R69 2.93366 0.00144 0.00487 0.00849 0.01334 2.94700 R70 2.09816 -0.01054 -0.01454 -0.04653 -0.06107 2.03709 R71 2.68332 0.00194 0.00421 0.00874 0.01298 2.69631 R72 2.87757 0.00382 0.00359 0.01602 0.01961 2.89718 R73 2.92657 0.00176 0.00266 0.00908 0.01179 2.93836 R74 2.09264 -0.01012 -0.01463 -0.04476 -0.05940 2.03325 R75 2.72854 0.00274 0.00555 0.01095 0.01652 2.74506 R76 2.62211 -0.00504 -0.00189 -0.01391 -0.01580 2.60632 R77 2.91526 -0.00001 0.00212 0.00102 0.00314 2.91840 R78 2.10052 -0.00730 -0.01012 -0.03198 -0.04210 2.05843 R79 2.68262 0.00279 0.00242 0.00916 0.01158 2.69420 R80 2.90267 -0.00282 -0.00206 -0.01387 -0.01599 2.88668 R81 2.10006 -0.00977 -0.01374 -0.04328 -0.05702 2.04304 R82 2.66720 0.00425 0.00396 0.01378 0.01774 2.68494 R83 2.09451 -0.00743 -0.01109 -0.03282 -0.04391 2.05060 R84 1.83382 0.00213 0.00097 0.00544 0.00641 1.84023 R85 1.83115 0.00190 0.00200 0.00557 0.00757 1.83872 R86 1.84046 0.00318 0.00221 0.00867 0.01088 1.85135 R87 2.56693 -0.00850 -0.00525 -0.02314 -0.02839 2.53855 R88 2.31290 -0.01278 -0.00597 -0.02216 -0.02814 2.28477 R89 2.70789 0.00347 0.00271 0.01156 0.01427 2.72216 R90 2.08475 -0.00687 -0.01012 -0.02992 -0.04004 2.04471 R91 2.08331 -0.00810 -0.01170 -0.03524 -0.04693 2.03638 R92 2.08576 -0.00668 -0.00980 -0.02906 -0.03886 2.04690 A1 2.16473 -0.00144 -0.00343 -0.00898 -0.01249 2.15225 A2 2.14091 -0.00339 -0.00423 -0.01615 -0.02036 2.12055 A3 1.97699 0.00484 0.00768 0.02536 0.03307 2.01005 A4 1.93543 0.00011 -0.00238 -0.00491 -0.00781 1.92763 A5 1.95402 -0.00286 -0.00788 -0.01836 -0.02672 1.92729 A6 1.89502 0.00202 0.00211 0.01855 0.02054 1.91556 A7 1.91947 -0.00057 -0.00164 -0.00697 -0.00891 1.91056 A8 1.96878 -0.00354 -0.00933 -0.02992 -0.03902 1.92976 A9 1.78684 0.00505 0.02055 0.04426 0.06490 1.85174 A10 1.92238 0.00091 0.00232 0.00249 0.00486 1.92724 A11 1.87840 -0.00107 -0.00382 -0.00990 -0.01396 1.86444 A12 1.95660 -0.00116 -0.00362 -0.00693 -0.01058 1.94602 A13 1.91771 -0.00168 -0.00538 -0.01691 -0.02243 1.89528 A14 1.94225 0.00135 0.00562 0.01419 0.01979 1.96203 A15 1.84370 0.00153 0.00447 0.01612 0.02070 1.86440 A16 1.96313 -0.00106 -0.00047 -0.00666 -0.00731 1.95583 A17 1.86922 -0.00124 -0.00401 -0.01367 -0.01766 1.85156 A18 1.94506 0.00167 0.00491 0.01300 0.01786 1.96292 A19 1.89498 0.00014 -0.00091 0.00016 -0.00101 1.89397 A20 1.86652 -0.00011 -0.00160 -0.00171 -0.00311 1.86341 A21 1.92489 0.00062 0.00211 0.00916 0.01133 1.93622 A22 2.13409 0.00015 -0.00032 0.00009 -0.00043 2.13366 A23 2.09657 -0.00354 -0.00609 -0.02346 -0.02945 2.06713 A24 2.05249 0.00340 0.00641 0.02338 0.02989 2.08237 A25 2.02154 0.00404 0.00927 0.02026 0.02982 2.05136 A26 2.04326 0.00273 0.01201 0.01729 0.02930 2.07256 A27 1.88481 0.00070 0.00458 0.00549 0.01007 1.89489 A28 1.87297 0.00137 0.00380 0.00952 0.01333 1.88630 A29 1.96185 -0.00287 -0.00847 -0.01635 -0.02482 1.93703 A30 2.18871 -0.00703 -0.01131 -0.03595 -0.04726 2.14145 A31 2.13255 0.00990 0.01977 0.05230 0.07207 2.20462 A32 2.01985 -0.00262 -0.00407 -0.01335 -0.01742 2.00243 A33 1.92516 0.00106 0.00304 0.00712 0.01001 1.93517 A34 1.92436 0.00085 0.00240 0.00559 0.00785 1.93221 A35 1.81942 0.00329 0.00647 0.02284 0.02909 1.84851 A36 1.91185 -0.00170 -0.00440 -0.01281 -0.01729 1.89456 A37 1.94120 -0.00161 -0.00336 -0.01035 -0.01394 1.92725 A38 1.94043 -0.00162 -0.00340 -0.01052 -0.01412 1.92630 A39 1.90157 0.00013 -0.00372 -0.01423 -0.01820 1.88337 A40 1.97226 -0.00223 -0.00208 -0.00310 -0.00533 1.96693 A41 1.97610 -0.00894 0.01109 -0.05201 -0.04139 1.93470 A42 1.83436 -0.00170 0.00529 -0.00507 -0.00009 1.83427 A43 1.86613 0.00109 -0.00683 -0.00023 -0.00846 1.85767 A44 1.90502 0.01221 -0.00454 0.07710 0.07311 1.97814 A45 1.89712 0.00327 -0.00874 0.01594 0.00689 1.90401 A46 1.90717 -0.00034 -0.01168 -0.00648 -0.01736 1.88981 A47 2.06285 -0.02246 0.01209 -0.12833 -0.11501 1.94784 A48 1.94539 -0.00459 0.00265 -0.02705 -0.02599 1.91940 A49 1.79552 0.00590 -0.00721 0.03557 0.02611 1.82163 A50 1.85362 0.01845 0.01405 0.11216 0.12596 1.97958 A51 1.93523 0.00206 0.00548 0.02416 0.02915 1.96438 A52 1.88962 0.00049 -0.00343 0.00076 -0.00207 1.88755 A53 1.97182 -0.00373 0.00549 -0.02571 -0.02064 1.95119 A54 1.90613 -0.00292 -0.00647 -0.01362 -0.02011 1.88603 A55 1.93645 0.00330 -0.00293 0.01059 0.00812 1.94458 A56 1.81965 0.00056 0.00111 0.00187 0.00279 1.82244 A57 1.94607 -0.00080 0.00248 -0.00852 -0.00646 1.93961 A58 1.89397 -0.00159 -0.00648 -0.01893 -0.02552 1.86845 A59 1.96293 0.00235 0.00706 0.02077 0.02827 1.99120 A60 1.89077 0.00083 -0.00058 0.00516 0.00481 1.89558 A61 1.94121 -0.00102 -0.00333 -0.00484 -0.00851 1.93271 A62 1.82284 0.00024 0.00028 0.00635 0.00677 1.82962 A63 1.92019 0.00035 0.00812 0.00159 0.00945 1.92965 A64 1.87535 -0.00171 -0.00324 -0.01269 -0.01640 1.85896 A65 1.93756 0.00022 -0.00110 -0.00669 -0.00787 1.92969 A66 1.90316 0.00331 -0.00285 0.02138 0.01907 1.92223 A67 1.91567 -0.00101 0.00086 -0.00004 0.00088 1.91655 A68 1.91122 -0.00111 -0.00189 -0.00323 -0.00525 1.90597 A69 2.01686 -0.00044 0.01149 0.00506 0.01594 2.03280 A70 2.13002 0.00235 0.02049 0.01931 0.03980 2.16982 A71 1.89210 0.00092 0.00305 0.00651 0.00955 1.90166 A72 1.89383 -0.00013 0.00055 -0.00068 -0.00014 1.89369 A73 2.03261 0.00236 -0.02279 0.00058 -0.02222 2.01039 A74 2.16845 -0.01298 -0.00679 -0.06013 -0.06694 2.10152 A75 2.08148 0.01062 0.02941 0.05985 0.08924 2.17072 A76 1.92435 0.00768 0.00064 0.04883 0.04948 1.97383 A77 1.88224 0.00066 -0.00153 -0.00036 -0.00180 1.88044 A78 1.92534 -0.00335 -0.00031 -0.01732 -0.01812 1.90722 A79 1.97410 0.00269 0.00042 0.02029 0.02051 1.99461 A80 1.91601 0.00055 -0.00046 -0.00069 -0.00110 1.91490 A81 1.87890 -0.00404 0.00042 -0.03660 -0.03597 1.84292 A82 1.88643 0.00342 0.00144 0.03352 0.03507 1.92149 A83 1.94529 -0.00022 -0.00472 -0.00441 -0.00974 1.93555 A84 1.99518 -0.00175 -0.00512 -0.01066 -0.01602 1.97915 A85 1.85519 0.00032 -0.00299 0.00362 0.00013 1.85531 A86 1.84824 -0.00013 0.00166 -0.00201 -0.00019 1.84805 A87 1.96560 -0.00335 -0.00940 -0.03198 -0.04170 1.92390 A88 1.85494 0.00521 0.02172 0.04618 0.06794 1.92287 A89 1.94366 -0.00009 0.00199 -0.00121 0.00052 1.94418 A90 1.87762 0.00002 -0.00184 -0.00166 -0.00366 1.87396 A91 1.95040 -0.00016 -0.00055 0.00212 0.00145 1.95185 A92 1.88836 -0.00217 -0.00600 -0.02132 -0.02736 1.86100 A93 1.87686 0.00198 0.00520 0.01612 0.02138 1.89824 A94 1.92644 0.00033 0.00103 0.00503 0.00624 1.93267 A95 1.97721 0.00125 0.00050 0.00311 0.00352 1.98073 A96 1.87716 -0.00228 -0.00614 -0.01261 -0.01863 1.85853 A97 1.81984 0.00290 -0.00500 0.01976 0.01473 1.83458 A98 1.89107 0.00052 0.00153 0.00060 0.00209 1.89316 A99 1.97721 -0.00359 0.00551 -0.02078 -0.01523 1.96199 A100 1.91829 0.00129 0.00308 0.01082 0.01387 1.93216 A101 1.86079 0.00610 -0.01387 0.04276 0.02882 1.88961 A102 1.95324 -0.00600 0.02352 -0.04234 -0.01888 1.93436 A103 1.92472 0.00115 -0.00710 0.01236 0.00396 1.92868 A104 1.89887 -0.00027 -0.00506 -0.00866 -0.01346 1.88542 A105 1.88890 0.00043 -0.00061 0.02415 0.02299 1.91189 A106 1.93456 -0.00097 0.00218 -0.02373 -0.02142 1.91315 A107 1.98213 0.00357 0.00286 0.00652 0.00939 1.99152 A108 2.07002 0.00389 0.01498 0.02371 0.03869 2.10871 A109 1.86412 -0.00086 -0.00205 -0.00593 -0.00798 1.85614 A110 1.86003 -0.00138 -0.00344 -0.00954 -0.01298 1.84705 A111 1.97243 0.00363 -0.01006 0.01115 0.00088 1.97332 A112 2.18564 -0.01315 -0.00926 -0.06253 -0.07193 2.11371 A113 2.12396 0.00945 0.01934 0.04968 0.06873 2.19268 A114 2.04010 -0.00478 0.00155 -0.02040 -0.01884 2.02125 A115 1.81787 0.00306 0.00562 0.02153 0.02698 1.84484 A116 1.92397 0.00068 0.00326 0.00438 0.00753 1.93149 A117 1.92849 0.00018 0.00380 0.00177 0.00546 1.93395 A118 1.94055 -0.00154 -0.00374 -0.01023 -0.01414 1.92640 A119 1.93702 -0.00090 -0.00465 -0.00547 -0.01029 1.92674 A120 1.91436 -0.00127 -0.00360 -0.01041 -0.01407 1.90029 A121 1.90661 -0.00109 -0.00260 -0.01031 -0.01278 1.89383 A122 1.96189 -0.00164 -0.00313 -0.00595 -0.00918 1.95271 A123 1.95090 0.00183 0.00603 0.00904 0.01501 1.96591 A124 1.83112 0.00137 0.00379 0.01087 0.01463 1.84574 A125 1.89459 -0.00130 -0.00576 -0.01101 -0.01672 1.87787 A126 1.91386 0.00077 0.00125 0.00686 0.00815 1.92201 A127 1.94709 0.00103 0.00126 0.00071 0.00142 1.94852 A128 1.90668 -0.00236 -0.00726 -0.01078 -0.01799 1.88868 A129 1.97865 -0.00357 -0.00760 -0.02040 -0.02813 1.95052 A130 1.91937 -0.00141 -0.00338 -0.01538 -0.01895 1.90042 A131 1.86975 -0.00084 -0.00478 -0.00973 -0.01485 1.85490 A132 1.83884 0.00749 0.02307 0.05824 0.08158 1.92042 A133 1.93908 0.00139 0.00495 0.01130 0.01625 1.95532 A134 1.90254 -0.00035 -0.00048 -0.00382 -0.00418 1.89836 A135 1.87305 0.00056 0.00051 0.00680 0.00729 1.88034 A136 1.90708 -0.00147 -0.00496 -0.01380 -0.01874 1.88834 A137 1.92318 -0.00082 -0.00146 -0.00657 -0.00817 1.91501 A138 1.91862 0.00074 0.00160 0.00660 0.00808 1.92670 A139 1.92510 0.00103 0.00243 0.00424 0.00654 1.93164 A140 1.89095 -0.00218 -0.00639 -0.01997 -0.02634 1.86460 A141 1.95261 0.00074 0.00402 0.00578 0.00989 1.96251 A142 1.89611 0.00023 0.00013 -0.00012 0.00003 1.89614 A143 1.96627 -0.00121 -0.00182 -0.00506 -0.00695 1.95933 A144 1.82815 0.00130 0.00114 0.01448 0.01569 1.84384 A145 1.89822 0.00232 0.00419 0.01847 0.02271 1.92093 A146 1.90456 -0.00242 -0.00035 -0.01703 -0.01762 1.88694 A147 1.93692 -0.00081 -0.00269 -0.01221 -0.01518 1.92174 A148 1.88506 0.00112 -0.00043 0.00812 0.00779 1.89285 A149 1.92378 0.00001 0.00107 0.00645 0.00758 1.93136 A150 1.91440 -0.00017 -0.00169 -0.00334 -0.00522 1.90919 A151 2.01369 0.00214 0.00841 0.01292 0.02137 2.03506 A152 1.86719 -0.00260 -0.00875 -0.01848 -0.02723 1.83996 A153 1.86141 0.00025 0.00068 0.00173 0.00241 1.86382 A154 1.90213 -0.00032 0.00319 -0.00130 0.00189 1.90401 A155 1.93901 -0.00308 -0.00782 -0.01702 -0.02483 1.91417 A156 2.22981 -0.00692 -0.01051 -0.03513 -0.04563 2.18418 A157 2.11436 0.01000 0.01833 0.05214 0.07047 2.18483 A158 2.03139 -0.00271 -0.00359 -0.01354 -0.01712 2.01426 A159 1.92400 0.00063 0.00220 0.00425 0.00633 1.93033 A160 1.82443 0.00304 0.00643 0.02120 0.02741 1.85185 A161 1.92566 0.00125 0.00392 0.00859 0.01236 1.93803 A162 1.93967 -0.00147 -0.00348 -0.00966 -0.01332 1.92635 A163 1.91131 -0.00157 -0.00439 -0.01177 -0.01623 1.89508 A164 1.93755 -0.00167 -0.00396 -0.01101 -0.01521 1.92234 D1 -0.03367 -0.00025 -0.00014 -0.00418 -0.00424 -0.03791 D2 3.09901 0.00003 0.00000 -0.00321 -0.00303 3.09598 D3 3.06965 0.00021 0.00072 0.00408 0.00467 3.07432 D4 -0.08086 0.00049 0.00085 0.00505 0.00588 -0.07498 D5 -0.30714 0.00053 0.00187 0.00922 0.01095 -0.29619 D6 2.86953 0.00026 0.00131 0.00240 0.00353 2.87306 D7 -3.04054 -0.00036 -0.00035 -0.00771 -0.00808 -3.04862 D8 0.08850 -0.00036 -0.00099 -0.00753 -0.00848 0.08002 D9 0.06653 -0.00005 0.00022 -0.00085 -0.00066 0.06586 D10 -3.08762 -0.00006 -0.00042 -0.00066 -0.00107 -3.08869 D11 1.18483 -0.00219 -0.00806 -0.03565 -0.04351 1.14132 D12 -0.90556 -0.00003 -0.00057 -0.01064 -0.01095 -0.91651 D13 -2.92558 -0.00060 -0.00165 -0.02037 -0.02185 -2.94743 D14 -0.96615 0.00054 0.00175 -0.00978 -0.00825 -0.97440 D15 -3.05653 0.00270 0.00925 0.01524 0.02430 -3.03223 D16 1.20663 0.00213 0.00816 0.00551 0.01341 1.22003 D17 -2.92602 -0.00518 -0.02004 -0.06386 -0.08382 -3.00983 D18 1.26678 -0.00302 -0.01254 -0.03884 -0.05126 1.21552 D19 -0.75324 -0.00359 -0.01362 -0.04857 -0.06216 -0.81540 D20 0.81126 -0.00068 -0.00311 -0.00258 -0.00541 0.80585 D21 -1.34870 0.00162 0.00697 0.02181 0.02872 -1.31998 D22 2.83782 0.00323 0.00742 0.03555 0.04272 2.88054 D23 -2.65846 0.00083 0.00564 0.01506 0.02172 -2.63674 D24 -0.50601 0.00003 -0.00232 0.00190 0.00003 -0.50598 D25 1.55600 0.00068 0.00375 0.00577 0.00804 1.56405 D26 0.62830 0.00211 0.00672 0.02673 0.03365 0.66196 D27 2.70885 0.00086 0.00270 0.01421 0.01716 2.72601 D28 -1.46768 0.00181 0.00564 0.02438 0.03016 -1.43753 D29 2.69470 0.00032 0.00013 0.00575 0.00606 2.70076 D30 -1.50794 -0.00093 -0.00389 -0.00677 -0.01043 -1.51837 D31 0.59871 0.00002 -0.00095 0.00340 0.00257 0.60128 D32 -1.55271 0.00197 0.00571 0.02365 0.02929 -1.52342 D33 0.52783 0.00072 0.00169 0.01112 0.01280 0.54063 D34 2.63449 0.00167 0.00464 0.02129 0.02580 2.66028 D35 -0.82285 -0.00078 -0.00281 -0.00512 -0.00807 -0.83092 D36 1.33886 0.00056 0.00177 0.00365 0.00529 1.34415 D37 -2.86381 0.00018 0.00096 0.00071 0.00195 -2.86186 D38 -0.15451 -0.00093 -0.00360 -0.01322 -0.01661 -0.17112 D39 2.99579 -0.00117 -0.00367 -0.01395 -0.01754 2.97824 D40 -2.21996 0.00117 0.00228 0.00765 0.01013 -2.20983 D41 0.93034 0.00093 0.00220 0.00693 0.00920 0.93953 D42 1.98633 0.00042 0.00116 -0.00231 -0.00100 1.98533 D43 -1.14656 0.00018 0.00108 -0.00304 -0.00194 -1.14850 D44 -1.12175 -0.00031 0.00019 -0.00368 -0.00361 -1.12536 D45 3.00937 0.00004 -0.00121 -0.00235 -0.00359 3.00578 D46 0.95196 -0.00040 -0.00034 -0.00649 -0.00669 0.94526 D47 2.06230 0.00033 0.00958 0.01874 0.02825 2.09055 D48 -2.15111 0.00350 0.00882 0.03787 0.04670 -2.10440 D49 -0.06170 0.00121 0.00381 0.02216 0.02603 -0.03567 D50 -3.13470 -0.00023 -0.00092 -0.00275 -0.00371 -3.13841 D51 0.01898 -0.00009 -0.00009 -0.00222 -0.00227 0.01671 D52 -1.06741 0.00045 0.00100 0.00386 0.00500 -1.06241 D53 1.04638 -0.00043 -0.00096 -0.00385 -0.00492 1.04146 D54 3.13042 -0.00005 -0.00016 -0.00049 -0.00068 3.12974 D55 -2.85672 0.00007 -0.00231 0.01439 0.01191 -2.84481 D56 1.37385 -0.00002 -0.00144 0.01620 0.01481 1.38867 D57 -0.71974 -0.00009 0.00211 0.00705 0.00886 -0.71088 D58 1.39447 0.00341 -0.00521 0.03169 0.02658 1.42104 D59 -0.65815 0.00332 -0.00435 0.03349 0.02948 -0.62866 D60 -2.75174 0.00325 -0.00080 0.02434 0.02353 -2.72821 D61 -0.78275 -0.00409 -0.00636 -0.02822 -0.03423 -0.81699 D62 -2.83537 -0.00418 -0.00550 -0.02642 -0.03133 -2.86669 D63 1.35423 -0.00424 -0.00194 -0.03557 -0.03728 1.31695 D64 -0.42400 -0.00365 0.00161 -0.03427 -0.03228 -0.45629 D65 -2.49546 -0.00154 0.00389 -0.01213 -0.00743 -2.50289 D66 1.79137 -0.00747 0.01112 -0.04430 -0.03255 1.75882 D67 2.62447 0.00093 0.00546 0.00269 0.00746 2.63192 D68 -0.55603 0.00105 -0.00067 0.01323 0.01191 -0.54412 D69 -1.56440 -0.00353 0.00303 -0.04629 -0.04320 -1.60760 D70 1.53829 -0.00341 -0.00310 -0.03575 -0.03875 1.49954 D71 0.41128 0.00091 0.00343 -0.01530 -0.01130 0.39998 D72 -2.76922 0.00103 -0.00270 -0.00476 -0.00685 -2.77607 D73 1.42698 -0.00184 -0.00712 0.01038 0.00274 1.42971 D74 -0.66376 0.00020 -0.00033 0.01213 0.01128 -0.65248 D75 -2.66984 0.00131 -0.00266 0.02381 0.02052 -2.64932 D76 -0.69953 0.00196 0.00291 0.03760 0.04061 -0.65892 D77 -2.79027 0.00400 0.00970 0.03935 0.04916 -2.74111 D78 1.48684 0.00511 0.00736 0.05103 0.05840 1.54523 D79 -2.82053 -0.00615 -0.01520 -0.01397 -0.02918 -2.84971 D80 1.37192 -0.00411 -0.00841 -0.01222 -0.02064 1.35129 D81 -0.63416 -0.00301 -0.01074 -0.00054 -0.01140 -0.64556 D82 1.15139 0.00000 -0.00509 -0.01676 -0.02167 1.12972 D83 -0.94575 -0.00095 0.01212 -0.01526 -0.00347 -0.94922 D84 -2.88868 -0.01561 0.01195 -0.10438 -0.09279 -2.98147 D85 1.31716 0.00078 0.03291 -0.03854 -0.00797 1.30919 D86 -2.87668 -0.00344 0.02352 -0.06474 -0.04330 -2.91998 D87 -0.83094 0.00155 0.02909 -0.03358 -0.00009 -0.83103 D88 -0.33624 -0.00095 0.00413 -0.01842 -0.01486 -0.35110 D89 1.74489 -0.00143 0.00077 -0.02929 -0.02862 1.71627 D90 -2.53063 -0.00079 0.00120 -0.02145 -0.02057 -2.55120 D91 1.74460 -0.00094 -0.00080 -0.01127 -0.01263 1.73197 D92 -2.45746 -0.00141 -0.00416 -0.02215 -0.02638 -2.48385 D93 -0.44979 -0.00077 -0.00373 -0.01431 -0.01833 -0.46813 D94 -2.54235 -0.00012 -0.00494 -0.01101 -0.01645 -2.55880 D95 -0.46123 -0.00059 -0.00830 -0.02188 -0.03020 -0.49144 D96 1.54644 0.00005 -0.00787 -0.01405 -0.02215 1.52429 D97 -1.25321 -0.00091 -0.00456 -0.00382 -0.00796 -1.26117 D98 0.93250 0.00157 0.00457 0.01694 0.02125 0.95375 D99 2.98228 0.00005 -0.00387 0.00712 0.00310 2.98538 D100 -1.05515 -0.00150 -0.00772 -0.01783 -0.02557 -1.08073 D101 1.02557 -0.00022 -0.00144 -0.01136 -0.01326 1.01231 D102 3.12191 -0.00010 -0.00331 -0.00031 -0.00368 3.11823 D103 -3.13817 0.00041 -0.00086 0.00731 0.00651 -3.13166 D104 -1.05745 0.00169 0.00541 0.01378 0.01882 -1.03862 D105 1.03889 0.00181 0.00355 0.02483 0.02840 1.06729 D106 1.15119 0.00020 0.00095 -0.00068 0.00023 1.15142 D107 -3.05127 0.00148 0.00722 0.00580 0.01255 -3.03872 D108 -0.95493 0.00160 0.00536 0.01684 0.02212 -0.93281 D109 1.35713 0.00169 0.00859 0.02782 0.03618 1.39330 D110 -0.83990 0.00174 0.00245 0.02684 0.02949 -0.81041 D111 -2.87572 0.00112 0.00460 0.01952 0.02417 -2.85155 D112 2.24836 0.00974 -0.00771 0.20937 0.20207 2.45043 D113 -1.96054 0.00985 -0.00878 0.20171 0.19270 -1.76785 D114 0.20158 0.00515 0.00536 0.14980 0.15499 0.35657 D115 0.01460 -0.00122 0.00111 -0.01999 -0.01896 -0.00436 D116 -3.09013 -0.00079 0.00735 -0.02724 -0.01982 -3.10995 D117 -2.97451 -0.00308 0.01818 -0.05087 -0.03285 -3.00736 D118 1.19925 0.00071 0.00088 -0.02025 -0.01922 1.18003 D119 -0.90415 0.00177 0.00159 -0.00080 0.00114 -0.90301 D120 1.21631 -0.00220 0.01986 -0.03970 -0.02006 1.19624 D121 -0.89312 0.00159 0.00256 -0.00907 -0.00644 -0.89956 D122 -2.99652 0.00266 0.00327 0.01037 0.01392 -2.98259 D123 -0.89881 -0.00604 0.01794 -0.08438 -0.06658 -0.96539 D124 -3.00823 -0.00225 0.00064 -0.05375 -0.05296 -3.06119 D125 1.17156 -0.00118 0.00135 -0.03431 -0.03260 1.13896 D126 1.19472 0.00072 0.00724 0.02421 0.03169 1.22641 D127 -0.87715 0.00162 0.00960 0.03570 0.04547 -0.83169 D128 -2.92194 0.00420 0.00853 0.06074 0.06928 -2.85265 D129 2.25946 -0.00006 0.00374 0.00117 0.00484 2.26430 D130 -0.93327 -0.00141 0.00498 -0.03449 -0.02870 -0.96197 D131 -1.94609 -0.00031 0.00238 -0.01141 -0.00936 -1.95545 D132 1.14437 -0.00166 0.00361 -0.04707 -0.04290 1.10147 D133 0.12250 -0.00001 0.00284 -0.01407 -0.01216 0.11034 D134 -3.07022 -0.00136 0.00407 -0.04973 -0.04570 -3.11592 D135 1.46288 -0.00140 -0.00377 -0.01491 -0.01867 1.44421 D136 -0.60361 0.00128 0.00354 0.01274 0.01636 -0.58725 D137 -2.72084 0.00096 0.00382 0.00630 0.01015 -2.71068 D138 -0.63213 0.00019 0.00141 -0.00134 -0.00019 -0.63232 D139 -2.69863 0.00287 0.00872 0.02630 0.03484 -2.66379 D140 1.46733 0.00255 0.00900 0.01986 0.02864 1.49597 D141 -2.67257 -0.00545 -0.02053 -0.05461 -0.07508 -2.74765 D142 1.54412 -0.00277 -0.01322 -0.02696 -0.04005 1.50407 D143 -0.57311 -0.00309 -0.01294 -0.03340 -0.04625 -0.61936 D144 -0.37400 -0.00237 -0.00683 -0.01888 -0.02585 -0.39985 D145 -2.52244 -0.00088 0.00127 -0.00507 -0.00356 -2.52600 D146 1.66659 0.00046 0.00083 0.00988 0.01048 1.67706 D147 -2.53540 0.00242 0.01868 0.02481 0.04374 -2.49166 D148 -0.40049 0.00032 0.00461 0.00229 0.00771 -0.39278 D149 1.61570 0.00154 0.01494 0.01093 0.02480 1.64050 D150 0.85102 0.00047 0.00513 0.00874 0.01389 0.86492 D151 2.94037 0.00035 0.00317 0.00285 0.00611 2.94648 D152 -1.30638 0.00220 0.00142 0.01910 0.02054 -1.28584 D153 2.91106 -0.00090 0.00031 -0.00717 -0.00677 2.90429 D154 -1.28278 -0.00102 -0.00165 -0.01306 -0.01455 -1.29733 D155 0.75366 0.00083 -0.00340 0.00319 -0.00012 0.75354 D156 -1.29126 -0.00059 0.00118 -0.00392 -0.00286 -1.29412 D157 0.79809 -0.00072 -0.00078 -0.00981 -0.01065 0.78745 D158 2.83453 0.00114 -0.00253 0.00644 0.00379 2.83831 D159 1.10486 -0.00083 -0.00407 -0.01111 -0.01525 1.08961 D160 -3.04021 0.00029 0.00151 -0.00041 0.00109 -3.03912 D161 -0.98385 -0.00096 -0.00208 -0.01379 -0.01579 -0.99964 D162 -2.15946 -0.00363 0.00143 -0.01978 -0.01807 -2.17753 D163 -0.10786 0.00015 -0.00466 0.00224 -0.00223 -0.11008 D164 1.96714 -0.00006 -0.00725 0.01225 0.00501 1.97215 D165 2.04235 -0.00190 0.00778 -0.00631 0.00167 2.04402 D166 -2.18924 0.00187 0.00169 0.01571 0.01752 -2.17172 D167 -0.11424 0.00166 -0.00090 0.02573 0.02476 -0.08948 D168 -0.09101 -0.00154 -0.00075 -0.00675 -0.00736 -0.09838 D169 1.96059 0.00224 -0.00683 0.01527 0.00848 1.96907 D170 -2.24760 0.00202 -0.00943 0.02529 0.01572 -2.23187 D171 3.05443 0.00120 0.00414 0.01152 0.01547 3.06990 D172 0.89703 -0.00021 0.00364 0.00641 0.01015 0.90719 D173 -1.22110 0.00065 -0.00416 0.01207 0.00800 -1.21310 D174 2.29281 0.00395 0.01262 0.07098 0.08360 2.37641 D175 -1.93787 0.00524 0.01429 0.08162 0.09571 -1.84217 D176 0.17372 0.00293 0.01022 0.05855 0.06897 0.24268 D177 -3.13726 -0.00166 -0.00296 -0.02763 -0.03183 3.11409 D178 0.05342 0.00038 -0.00323 0.01028 0.00829 0.06171 D179 3.10200 0.00027 0.00205 0.00027 0.00232 3.10433 D180 -1.09807 0.00052 0.00238 0.00257 0.00505 -1.09303 D181 1.02079 -0.00050 0.00250 -0.00643 -0.00402 1.01677 D182 -2.68180 -0.00011 0.00268 0.00489 0.00763 -2.67417 D183 1.53653 0.00087 0.00103 0.01043 0.01151 1.54804 D184 -0.55470 0.00039 0.00272 0.00575 0.00855 -0.54615 D185 1.57632 -0.00014 0.00151 0.00149 0.00297 1.57929 D186 -0.48853 0.00084 -0.00014 0.00703 0.00685 -0.48168 D187 -2.57976 0.00036 0.00155 0.00235 0.00389 -2.57587 D188 -0.58471 -0.00130 -0.00238 -0.00998 -0.01233 -0.59704 D189 -2.64956 -0.00032 -0.00403 -0.00444 -0.00845 -2.65801 D190 1.54240 -0.00081 -0.00234 -0.00912 -0.01142 1.53099 D191 -0.63824 -0.00129 -0.00108 -0.00520 -0.00610 -0.64434 D192 -2.70822 0.00005 0.00136 0.00366 0.00522 -2.70300 D193 1.54324 0.00048 0.00546 0.00743 0.01294 1.55618 D194 -1.88267 0.00062 0.00233 0.01309 0.01549 -1.86717 D195 1.26044 0.00067 0.00387 0.01179 0.01571 1.27615 D196 0.22146 -0.00046 -0.00089 -0.00138 -0.00222 0.21924 D197 -2.91862 -0.00041 0.00065 -0.00268 -0.00201 -2.92062 D198 2.21270 0.00086 0.00115 0.00918 0.01025 2.22296 D199 -0.92737 0.00091 0.00269 0.00788 0.01047 -0.91690 D200 1.66695 -0.00114 -0.00332 -0.01455 -0.01793 1.64903 D201 -0.43557 0.00003 0.00003 -0.00201 -0.00203 -0.43759 D202 -2.51277 -0.00098 -0.00190 -0.01163 -0.01351 -2.52628 D203 -0.45884 0.00156 0.00515 0.01169 0.01674 -0.44209 D204 -2.56136 0.00274 0.00851 0.02423 0.03264 -2.52871 D205 1.64463 0.00173 0.00658 0.01461 0.02116 1.66579 D206 -2.50361 -0.00405 -0.01428 -0.04145 -0.05565 -2.55926 D207 1.67705 -0.00287 -0.01093 -0.02891 -0.03975 1.63731 D208 -0.40015 -0.00388 -0.01286 -0.03853 -0.05123 -0.45138 D209 1.16233 -0.00111 -0.00421 -0.01254 -0.01649 1.14583 D210 -0.98010 0.00007 0.00137 0.00363 0.00488 -0.97523 D211 -2.98962 -0.00226 -0.00359 -0.00863 -0.01206 -3.00168 D212 0.92277 -0.00182 -0.00324 -0.02872 -0.03241 0.89036 D213 3.07840 -0.00345 -0.01036 -0.04822 -0.05840 3.02000 D214 -1.16129 -0.00181 -0.00529 -0.04203 -0.04704 -1.20832 D215 -0.60565 -0.00008 -0.00074 0.00179 0.00103 -0.60462 D216 1.46769 -0.00052 -0.00302 -0.00797 -0.01097 1.45672 D217 -2.80895 0.00017 -0.00319 0.00083 -0.00244 -2.81140 D218 1.49418 -0.00059 -0.00140 -0.00483 -0.00632 1.48787 D219 -2.71566 -0.00103 -0.00368 -0.01459 -0.01832 -2.73398 D220 -0.70912 -0.00034 -0.00385 -0.00579 -0.00979 -0.71891 D221 -2.67922 -0.00113 -0.00355 -0.00959 -0.01307 -2.69230 D222 -0.60588 -0.00156 -0.00583 -0.01934 -0.02508 -0.63095 D223 1.40066 -0.00088 -0.00600 -0.01055 -0.01655 1.38412 D224 -3.04940 0.00000 -0.00031 0.00327 0.00305 -3.04635 D225 -0.93589 0.00155 0.00517 0.01736 0.02252 -0.91337 D226 1.16696 -0.00032 -0.00091 0.00026 -0.00074 1.16622 D227 -0.95598 -0.00254 -0.00581 -0.02719 -0.03294 -0.98891 D228 1.10482 -0.00048 -0.00123 -0.00995 -0.01127 1.09354 D229 -3.08124 0.00012 -0.00118 0.00081 -0.00042 -3.08167 D230 -3.02617 -0.00063 0.00045 -0.00530 -0.00475 -3.03092 D231 -0.96538 0.00143 0.00503 0.01194 0.01691 -0.94846 D232 1.13175 0.00202 0.00508 0.02270 0.02776 1.15951 D233 1.23963 -0.00167 0.00001 -0.02007 -0.02000 1.21963 D234 -2.98276 0.00039 0.00459 -0.00283 0.00166 -2.98110 D235 -0.88564 0.00098 0.00464 0.00793 0.01251 -0.87313 D236 1.27866 0.00164 0.00779 0.01738 0.02508 1.30374 D237 -0.90200 0.00064 0.00281 0.01110 0.01395 -0.88806 D238 -2.95983 0.00019 0.00289 0.00502 0.00796 -2.95188 D239 -3.11662 -0.00059 -0.00108 -0.01047 -0.01152 -3.12814 D240 0.02358 -0.00065 -0.00246 -0.00935 -0.01185 0.01172 D241 1.02658 -0.00033 -0.00074 -0.00259 -0.00341 1.02316 D242 3.11239 -0.00001 -0.00013 0.00026 0.00008 3.11247 D243 -1.08663 0.00039 0.00076 0.00373 0.00463 -1.08201 Item Value Threshold Converged? Maximum Force 0.022456 0.000450 NO RMS Force 0.004000 0.000300 NO Maximum Displacement 1.546861 0.001800 NO RMS Displacement 0.449627 0.001200 NO Predicted change in Energy=-3.592011D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 05:31:20 2014, MaxMem= 1048576000 cpu: 2.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.406918 -0.704387 -1.191043 2 6 0 5.707275 0.505290 0.022064 3 6 0 5.806169 1.613750 -1.022690 4 6 0 7.266856 1.753961 -1.526662 5 6 0 7.947958 0.422141 -1.659592 6 1 0 5.522114 2.531246 -0.532202 7 1 0 7.203036 2.210304 -2.514618 8 1 0 8.907843 0.367467 -2.141408 9 1 0 6.266937 0.770050 0.907219 10 8 0 6.214059 -0.742839 -0.514790 11 8 0 4.367076 0.274336 0.339795 12 8 0 4.881917 1.412020 -2.086425 13 1 0 4.946745 0.486822 -2.382150 14 8 0 8.076368 2.546693 -0.647264 15 1 0 7.721333 3.453294 -0.644962 16 6 0 8.057329 -2.030129 -1.406481 17 8 0 7.280565 -3.026729 -0.950728 18 8 0 9.133727 -2.149141 -1.937311 19 6 0 7.833836 -4.343783 -1.114792 20 1 0 7.998400 -4.565552 -2.161925 21 1 0 8.777762 -4.430290 -0.591970 22 1 0 7.109624 -5.022657 -0.696022 23 6 0 3.119918 0.783410 2.378193 24 6 0 1.484867 0.099176 0.679987 25 6 0 2.003498 -1.363429 0.650715 26 6 0 3.328268 -1.545053 1.456044 27 6 0 4.042275 -0.208566 1.650402 28 1 0 3.144643 0.546523 3.438369 29 1 0 2.197208 -1.630974 -0.376950 30 1 0 3.056896 -1.937781 2.430934 31 1 0 4.940090 -0.366361 2.229878 32 1 0 2.012181 0.675233 -0.063209 33 8 0 1.735270 0.641965 1.993416 34 8 0 0.131473 0.178353 0.289107 35 8 0 1.003370 -2.289156 1.076638 36 1 0 0.879456 -2.200632 2.037265 37 8 0 4.207109 -2.506870 0.910724 38 1 0 4.688815 -2.099312 0.166048 39 6 0 3.647238 2.224118 2.241113 40 8 0 2.714209 3.174024 2.267169 41 8 0 4.830731 2.435026 2.156480 42 6 0 -2.122370 0.805281 0.922409 43 6 0 -3.384830 -0.525476 -0.616904 44 6 0 -3.014689 -1.659714 0.363331 45 6 0 -1.521659 -1.647552 0.692121 46 6 0 -0.979789 -0.218544 1.119604 47 1 0 -2.897241 0.579911 1.648053 48 1 0 -3.214448 -2.601303 -0.139948 49 1 0 -1.383939 -2.330700 1.524458 50 1 0 -0.687977 -0.237725 2.156746 51 1 0 -3.180334 -0.815688 -1.636719 52 8 0 -2.647102 0.676713 -0.397362 53 8 0 -4.767774 -0.287299 -0.444272 54 8 0 -3.748130 -1.571653 1.572072 55 1 0 -4.689989 -1.677867 1.330947 56 8 0 -0.885593 -2.139339 -0.467387 57 1 0 0.067073 -2.073954 -0.294614 58 6 0 -1.722960 2.243755 1.186262 59 8 0 -2.069261 3.070514 0.201084 60 8 0 -1.228215 2.571525 2.239787 61 6 0 -1.748363 4.462694 0.406969 62 1 0 -2.059721 4.969358 -0.490706 63 1 0 -2.280173 4.854607 1.264810 64 1 0 -0.687022 4.592875 0.564087 65 6 0 -6.935830 -0.768538 -1.478179 66 6 0 -7.502019 0.733877 0.372285 67 6 0 -6.591052 1.880459 -0.150437 68 6 0 -5.926157 1.523541 -1.497857 69 6 0 -5.600284 0.032443 -1.560232 70 1 0 -7.318694 -0.898766 -2.477430 71 1 0 -5.803528 2.062884 0.579660 72 1 0 -6.644986 1.752850 -2.272164 73 1 0 -5.080329 -0.184165 -2.487720 74 1 0 -6.976705 0.089960 1.055718 75 8 0 -7.943654 -0.050678 -0.767689 76 8 0 -8.592766 1.221357 1.061366 77 1 0 -8.994224 1.886183 0.473884 78 8 0 -7.402151 3.042456 -0.307047 79 1 0 -6.840879 3.723945 -0.716066 80 8 0 -4.792739 2.334248 -1.775012 81 1 0 -4.045868 2.044453 -1.211101 82 6 0 -6.751332 -2.162525 -0.867262 83 8 0 -6.852676 -3.094849 -1.829064 84 8 0 -6.547519 -2.388148 0.302929 85 1 0 1.797295 2.814950 2.368753 86 6 0 -6.715181 -4.458329 -1.385133 87 1 0 -7.464412 -4.693744 -0.640833 88 1 0 -6.849764 -5.072597 -2.260231 89 1 0 -5.735870 -4.630567 -0.955541 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1124774 0.0225395 0.0205220 Leave Link 202 at Thu Mar 27 05:31:20 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7652.7402837581 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 05:31:20 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.04D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 717 717 717 727 738 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 05:31:23 2014, MaxMem= 1048576000 cpu: 20.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 05:31:23 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= 0.017394 0.006272 0.009274 Rot= 0.999996 0.002664 0.000703 0.000975 Ang= 0.33 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.87093267304 Leave Link 401 at Thu Mar 27 05:31:29 2014, MaxMem= 1048576000 cpu: 42.6 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.44030548652 DIIS: error= 7.80D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.44030548652 IErMin= 1 ErrMin= 7.80D-03 ErrMax= 7.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-01 BMatP= 2.74D-01 IDIUse=3 WtCom= 9.22D-01 WtEn= 7.80D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.389 Goal= None Shift= 0.000 GapD= 1.389 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.05D-03 MaxDP=5.55D-02 OVMax= 7.42D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.05D-03 CP: 9.94D-01 E= -2856.92730694617 Delta-E= -0.487001459658 Rises=F Damp=F DIIS: error= 3.23D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.92730694617 IErMin= 2 ErrMin= 3.23D-03 ErrMax= 3.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-02 BMatP= 2.74D-01 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.23D-02 Coeff-Com: -0.217D-03 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.210D-03 0.100D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.99D-04 MaxDP=4.61D-02 DE=-4.87D-01 OVMax= 3.69D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 2.96D-04 CP: 9.92D-01 1.04D+00 E= -2856.91218745405 Delta-E= 0.015119492124 Rises=F Damp=F DIIS: error= 5.94D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.92730694617 IErMin= 2 ErrMin= 3.23D-03 ErrMax= 5.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-02 BMatP= 1.31D-02 IDIUse=3 WtCom= 1.15D-01 WtEn= 8.85D-01 Coeff-Com: -0.461D-01 0.666D+00 0.380D+00 Coeff-En: 0.000D+00 0.679D+00 0.321D+00 Coeff: -0.529D-02 0.678D+00 0.328D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.75D-04 MaxDP=3.32D-02 DE= 1.51D-02 OVMax= 3.46D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 5.89D-05 CP: 9.93D-01 1.07D+00 4.52D-01 E= -2856.93975349397 Delta-E= -0.027566039918 Rises=F Damp=F DIIS: error= 4.35D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.93975349397 IErMin= 4 ErrMin= 4.35D-04 ErrMax= 4.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-04 BMatP= 1.31D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.35D-03 Coeff-Com: -0.238D-01 0.278D+00 0.138D+00 0.607D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.237D-01 0.277D+00 0.138D+00 0.609D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.36D-05 MaxDP=3.95D-03 DE=-2.76D-02 OVMax= 3.53D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.89D-05 CP: 9.93D-01 1.07D+00 4.33D-01 7.67D-01 E= -2856.94003219097 Delta-E= -0.000278697002 Rises=F Damp=F DIIS: error= 2.95D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94003219097 IErMin= 5 ErrMin= 2.95D-04 ErrMax= 2.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 4.93D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.95D-03 Coeff-Com: -0.634D-02 0.566D-01 0.190D-01 0.385D+00 0.546D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.243D+00 0.757D+00 Coeff: -0.632D-02 0.564D-01 0.189D-01 0.385D+00 0.546D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=1.84D-03 DE=-2.79D-04 OVMax= 2.59D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 7.70D-06 CP: 9.93D-01 1.08D+00 4.33D-01 8.72D-01 6.76D-01 E= -2856.94015758187 Delta-E= -0.000125390898 Rises=F Damp=F DIIS: error= 5.07D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.94015758187 IErMin= 6 ErrMin= 5.07D-05 ErrMax= 5.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-06 BMatP= 1.76D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02 0.526D-02-0.122D-02 0.130D+00 0.246D+00 0.621D+00 Coeff: -0.117D-02 0.526D-02-0.122D-02 0.130D+00 0.246D+00 0.621D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.85D-06 MaxDP=2.47D-04 DE=-1.25D-04 OVMax= 4.03D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.94015705269 Delta-E= 0.000000529180 Rises=F Damp=F DIIS: error= 6.48D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94015705269 IErMin= 1 ErrMin= 6.48D-05 ErrMax= 6.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-06 BMatP= 7.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.85D-06 MaxDP=2.47D-04 DE= 5.29D-07 OVMax= 6.45D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.23D-05 CP: 1.00D+00 E= -2856.94016012223 Delta-E= -0.000003069541 Rises=F Damp=F DIIS: error= 7.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94016012223 IErMin= 1 ErrMin= 6.48D-05 ErrMax= 7.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-06 BMatP= 7.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D+00 0.578D+00 Coeff: 0.422D+00 0.578D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.05D-06 MaxDP=4.76D-04 DE=-3.07D-06 OVMax= 8.50D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.02D-06 CP: 1.00D+00 9.80D-01 E= -2856.94016135217 Delta-E= -0.000001229941 Rises=F Damp=F DIIS: error= 7.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.94016135217 IErMin= 1 ErrMin= 6.48D-05 ErrMax= 7.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-06 BMatP= 5.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-01 0.451D+00 0.528D+00 Coeff: 0.206D-01 0.451D+00 0.528D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=2.81D-04 DE=-1.23D-06 OVMax= 5.16D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 7.99D-07 CP: 1.00D+00 9.98D-01 5.45D-01 E= -2856.94016400270 Delta-E= -0.000002650535 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94016400270 IErMin= 4 ErrMin= 1.32D-05 ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 3.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.496D-02 0.259D+00 0.332D+00 0.414D+00 Coeff: -0.496D-02 0.259D+00 0.332D+00 0.414D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.74D-07 MaxDP=5.05D-05 DE=-2.65D-06 OVMax= 1.02D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.57D-07 CP: 1.00D+00 9.98D-01 5.60D-01 4.45D-01 E= -2856.94016415003 Delta-E= -0.000000147325 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94016415003 IErMin= 5 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-09 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-02 0.135D+00 0.174D+00 0.234D+00 0.461D+00 Coeff: -0.329D-02 0.135D+00 0.174D+00 0.234D+00 0.461D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=6.97D-08 MaxDP=6.96D-06 DE=-1.47D-07 OVMax= 1.15D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.82D-08 CP: 1.00D+00 9.98D-01 5.61D-01 4.57D-01 7.64D-01 E= -2856.94016415235 Delta-E= -0.000000002319 Rises=F Damp=F DIIS: error= 3.76D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.94016415235 IErMin= 6 ErrMin= 3.76D-07 ErrMax= 3.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-10 BMatP= 3.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.837D-03 0.255D-01 0.331D-01 0.507D-01 0.230D+00 0.662D+00 Coeff: -0.837D-03 0.255D-01 0.331D-01 0.507D-01 0.230D+00 0.662D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=2.54D-06 DE=-2.32D-09 OVMax= 4.72D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.84D-08 CP: 1.00D+00 9.99D-01 5.61D-01 4.61D-01 8.27D-01 CP: 8.19D-01 E= -2856.94016415253 Delta-E= -0.000000000178 Rises=F Damp=F DIIS: error= 2.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.94016415253 IErMin= 7 ErrMin= 2.72D-07 ErrMax= 2.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-11 BMatP= 2.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-03 0.460D-03 0.661D-03 0.494D-02 0.915D-01 0.425D+00 Coeff-Com: 0.477D+00 Coeff: -0.151D-03 0.460D-03 0.661D-03 0.494D-02 0.915D-01 0.425D+00 Coeff: 0.477D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.06D-06 DE=-1.78D-10 OVMax= 1.78D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 6.75D-09 CP: 1.00D+00 9.99D-01 5.61D-01 4.61D-01 8.38D-01 CP: 8.76D-01 6.13D-01 E= -2856.94016415241 Delta-E= 0.000000000120 Rises=F Damp=F DIIS: error= 6.07D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.94016415253 IErMin= 8 ErrMin= 6.07D-08 ErrMax= 6.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-12 BMatP= 7.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.650D-04-0.431D-02-0.553D-02-0.635D-02 0.869D-02 0.117D+00 Coeff-Com: 0.260D+00 0.630D+00 Coeff: 0.650D-04-0.431D-02-0.553D-02-0.635D-02 0.869D-02 0.117D+00 Coeff: 0.260D+00 0.630D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.22D-09 MaxDP=2.91D-07 DE= 1.20D-10 OVMax= 4.87D-07 SCF Done: E(RB3LYP) = -2856.94016415 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0085 KE= 2.832888162260D+03 PE=-2.199947435908D+04 EE= 8.656905748905D+03 Leave Link 502 at Thu Mar 27 05:34:48 2014, MaxMem= 1048576000 cpu: 1585.8 (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 Thu Mar 27 05:34:48 2014, MaxMem= 1048576000 cpu: 4.2 (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 Thu Mar 27 05:34:48 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 Thu Mar 27 05:35:39 2014, MaxMem= 1048576000 cpu: 405.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.43084911D-01-7.32977998D-01-5.40051912D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005405034 0.002672088 0.003174108 2 6 -0.004853526 -0.002205020 -0.005775499 3 6 0.000836023 -0.009428883 -0.005372509 4 6 0.002677603 -0.002397480 0.006802914 5 6 -0.002630322 0.006278773 0.000603213 6 1 -0.004528679 0.009511999 0.002810957 7 1 -0.000287279 0.004193356 -0.005712759 8 1 0.004812772 0.000023427 -0.003094309 9 1 0.008398703 0.001134251 0.006222177 10 8 -0.006912130 -0.003507693 0.001881031 11 8 0.002499879 0.002238882 -0.002897154 12 8 0.003351394 -0.000777314 0.000063946 13 1 0.001142380 0.002023880 0.001617362 14 8 -0.003646268 -0.000864077 -0.000020877 15 1 0.000449978 -0.001903029 -0.000938646 16 6 -0.011399363 0.007694876 0.005348638 17 8 0.003983959 -0.004346567 -0.001244754 18 8 0.008917665 -0.006935695 -0.004085153 19 6 -0.000406717 0.003168298 -0.000138581 20 1 0.000453797 -0.000271492 -0.007307891 21 1 0.006225129 0.000518268 0.004053765 22 1 -0.006625621 -0.004611696 0.003675797 23 6 -0.003747746 -0.003841464 -0.013290327 24 6 -0.008278626 -0.015638774 0.004677405 25 6 0.007195651 0.002356984 0.010124645 26 6 0.003418094 -0.001927601 -0.007679333 27 6 -0.007387315 0.000036040 -0.004939424 28 1 -0.000418183 -0.002058998 0.007256584 29 1 0.002299449 -0.001606630 -0.009610240 30 1 -0.002321894 -0.001364847 0.008287570 31 1 0.007979277 -0.000116323 0.004352194 32 1 0.004790601 0.006917818 -0.006735498 33 8 -0.007290888 0.007263488 0.004978231 34 8 0.006351794 0.012308540 0.007336254 35 8 0.026340957 -0.001425254 0.017012361 36 1 0.000346184 0.000062676 -0.001757455 37 8 -0.004063727 -0.000192413 -0.001529099 38 1 0.000777018 -0.000092959 0.001402136 39 6 -0.014666678 -0.015019552 -0.000722811 40 8 -0.007848683 0.009814773 0.001367043 41 8 0.005187890 0.010246524 0.001724811 42 6 0.007130223 -0.001522410 -0.008631363 43 6 -0.003586553 0.006509670 0.008839552 44 6 0.000314520 0.007543408 0.003011479 45 6 0.002872986 0.002063373 -0.011852266 46 6 -0.002999011 -0.003071701 -0.009113518 47 1 -0.004422578 -0.003248605 0.006470303 48 1 -0.001689460 -0.006894447 -0.003607726 49 1 -0.000112789 -0.004295267 0.007229769 50 1 0.002636255 0.003250224 0.009721135 51 1 0.003207080 -0.001479854 -0.009132190 52 8 -0.004014178 -0.005531215 -0.003821547 53 8 0.000939765 -0.004819145 0.001740222 54 8 -0.001798002 -0.001341212 0.000061104 55 1 0.002083000 0.001548524 0.000950851 56 8 -0.016483133 0.005476357 -0.012067927 57 1 -0.012690907 -0.004886090 -0.000574142 58 6 -0.004230814 -0.008243807 -0.000946357 59 8 0.002357866 0.007541312 -0.003158265 60 8 0.009676101 0.006188480 0.005994253 61 6 -0.002500555 -0.006116983 0.001430573 62 1 -0.002981102 0.003092359 -0.008021553 63 1 -0.003883577 0.001406441 0.005976064 64 1 0.008370654 -0.000491760 0.000994248 65 6 0.003323146 0.008134421 0.014391550 66 6 0.001619935 0.006493698 -0.008459457 67 6 -0.000972595 -0.000877914 -0.004554916 68 6 0.007966172 -0.001363353 0.004689515 69 6 -0.003190125 0.001809765 0.006903260 70 1 -0.003930755 0.000616653 -0.009528511 71 1 0.003516741 0.001388222 0.005332662 72 1 -0.006486955 0.001634416 -0.007055791 73 1 0.003515167 -0.003696035 -0.006627397 74 1 0.007520633 -0.006133332 0.005510072 75 8 -0.004365157 -0.001468930 0.001528379 76 8 -0.003678202 -0.005221116 -0.007983576 77 1 0.000038357 0.003524801 0.002984716 78 8 0.001204499 0.001325220 -0.000333364 79 1 -0.001115208 -0.002029007 0.000455687 80 8 -0.001352693 0.000607859 0.001658950 81 1 -0.001605032 0.000000291 0.000270708 82 6 -0.000003815 0.010211690 -0.008024945 83 8 0.000918710 -0.004838865 0.002871838 84 8 0.001051233 -0.006031894 0.006895522 85 1 0.011977539 -0.004337462 -0.003938472 86 6 0.000315390 0.003228139 0.000131378 87 1 -0.005723610 -0.000400525 0.004892487 88 1 -0.001312501 -0.003717647 -0.007849497 89 1 0.006855812 0.000532075 0.002425681 ------------------------------------------------------------------- Cartesian Forces: Max 0.026340957 RMS 0.005779235 Leave Link 716 at Thu Mar 27 05:35:39 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.083378679 RMS 0.008728499 Search for a local minimum. Step number 3 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .87285D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.43D-02 DEPred=-3.59D-02 R=-3.99D-01 Trust test=-3.99D-01 RLast= 6.98D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61331. Iteration 1 RMS(Cart)= 0.24814149 RMS(Int)= 0.00497547 Iteration 2 RMS(Cart)= 0.03535460 RMS(Int)= 0.00011456 Iteration 3 RMS(Cart)= 0.00027988 RMS(Int)= 0.00009068 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009068 ITry= 1 IFail=0 DXMaxC= 9.56D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52215 0.00661 0.00562 0.00000 0.00565 2.52780 R2 2.59224 -0.00100 0.00852 0.00000 0.00852 2.60076 R3 2.82009 0.00470 -0.01311 0.00000 -0.01311 2.80698 R4 2.88452 0.00139 0.00786 0.00000 0.00781 2.89234 R5 2.04127 0.00973 0.03075 0.00000 0.03075 2.07202 R6 2.74034 -0.00317 -0.00669 0.00000 -0.00670 2.73364 R7 2.63915 -0.00581 0.01622 0.00000 0.01622 2.65537 R8 2.93197 -0.00199 -0.00385 0.00000 -0.00385 2.92812 R9 2.03798 0.01057 0.03607 0.00000 0.03607 2.07405 R10 2.69010 -0.00435 -0.00907 0.00000 -0.00907 2.68104 R11 2.83793 -0.00168 -0.00612 0.00000 -0.00609 2.83184 R12 2.06004 0.00695 0.02954 0.00000 0.02954 2.08959 R13 2.71034 -0.00392 -0.01009 0.00000 -0.01009 2.70025 R14 2.03224 0.00568 0.01835 0.00000 0.01835 2.05059 R15 2.70988 0.00042 -0.00026 0.00000 -0.00026 2.70962 R16 1.83959 -0.00234 -0.00467 0.00000 -0.00467 1.83493 R17 1.83992 -0.00194 -0.00547 0.00000 -0.00547 1.83445 R18 2.53835 0.00167 0.01639 0.00000 0.01639 2.55474 R19 2.27912 0.01044 0.01990 0.00000 0.01990 2.29902 R20 2.71730 0.00093 -0.00575 0.00000 -0.00575 2.71155 R21 2.04645 0.00720 0.02378 0.00000 0.02378 2.07024 R22 2.04564 0.00734 0.02405 0.00000 0.02405 2.06969 R23 2.03593 0.00879 0.02915 0.00000 0.02915 2.06508 R24 2.90578 -0.00421 0.00269 0.00000 0.00273 2.90851 R25 2.05338 0.00752 0.03192 0.00000 0.03192 2.08530 R26 2.72888 -0.00954 -0.01891 0.00000 -0.01882 2.71006 R27 2.91073 -0.00104 -0.02374 0.00000 -0.02374 2.88699 R28 2.93306 0.01843 -0.00160 0.00000 -0.00158 2.93148 R29 2.03726 0.01068 0.03964 0.00000 0.03964 2.07690 R30 2.72699 -0.00085 -0.01013 0.00000 -0.01011 2.71687 R31 2.66628 0.01431 0.00031 0.00000 0.00031 2.66659 R32 2.94976 -0.00464 -0.01000 0.00000 -0.01007 2.93970 R33 2.03985 0.00996 0.03528 0.00000 0.03528 2.07514 R34 2.69817 -0.01326 -0.01370 0.00000 -0.01370 2.68446 R35 2.88688 -0.00617 0.01137 0.00000 0.01128 2.89816 R36 2.05128 0.00852 0.03184 0.00000 0.03184 2.08312 R37 2.66902 -0.00180 -0.00445 0.00000 -0.00445 2.66456 R38 2.04122 0.00898 0.03129 0.00000 0.03129 2.07251 R39 2.72681 0.00428 -0.00961 0.00000 -0.00961 2.71720 R40 1.83799 -0.00178 -0.00469 0.00000 -0.00469 1.83330 R41 1.84448 -0.00072 -0.00433 0.00000 -0.00433 1.84015 R42 2.51663 0.00096 0.01852 0.00000 0.01852 2.53515 R43 2.27734 0.00677 0.02131 0.00000 0.02131 2.29865 R44 1.87072 -0.00992 -0.01048 0.00000 -0.01048 1.86024 R45 2.92303 -0.00569 -0.00691 0.00000 -0.00691 2.91612 R46 2.05083 0.00816 0.03439 0.00000 0.03439 2.08522 R47 2.69488 -0.00062 0.00044 0.00000 0.00045 2.69533 R48 2.86489 0.00539 -0.00596 0.00000 -0.00596 2.85893 R49 2.91800 -0.00244 -0.00076 0.00000 -0.00079 2.91720 R50 2.04061 0.00963 0.03210 0.00000 0.03210 2.07271 R51 2.69755 -0.01021 -0.00536 0.00000 -0.00540 2.69215 R52 2.67185 -0.00484 0.00761 0.00000 0.00761 2.67947 R53 2.88911 0.00076 0.00879 0.00000 0.00881 2.89792 R54 2.05258 0.00796 0.02907 0.00000 0.02907 2.08165 R55 2.67698 0.00073 -0.00218 0.00000 -0.00218 2.67480 R56 2.99891 0.01948 -0.01996 0.00000 -0.01993 2.97898 R57 2.05141 0.00823 0.02953 0.00000 0.02953 2.08094 R58 2.66639 -0.00296 0.00176 0.00000 0.00176 2.66815 R59 2.03634 0.01001 0.03140 0.00000 0.03140 2.06773 R60 2.69951 -0.00197 0.00094 0.00000 0.00094 2.70046 R61 1.84819 -0.00241 -0.00486 0.00000 -0.00486 1.84333 R62 1.83381 -0.01289 -0.00389 0.00000 -0.00389 1.82992 R63 2.51698 0.00505 0.02363 0.00000 0.02363 2.54061 R64 2.28502 0.01086 0.01974 0.00000 0.01974 2.30476 R65 2.72771 -0.00220 -0.00907 0.00000 -0.00907 2.71864 R66 2.03483 0.00900 0.02933 0.00000 0.02933 2.06417 R67 2.04607 0.00716 0.02388 0.00000 0.02388 2.06995 R68 2.04237 0.00831 0.02599 0.00000 0.02599 2.06836 R69 2.94700 -0.00421 -0.00818 0.00000 -0.00818 2.93882 R70 2.03709 0.01015 0.03745 0.00000 0.03745 2.07455 R71 2.69631 -0.00442 -0.00796 0.00000 -0.00797 2.68834 R72 2.89718 0.00169 -0.01203 0.00000 -0.01203 2.88515 R73 2.93836 -0.00117 -0.00723 0.00000 -0.00724 2.93112 R74 2.03325 0.01084 0.03643 0.00000 0.03643 2.06967 R75 2.74506 -0.00405 -0.01013 0.00000 -0.01013 2.73492 R76 2.60632 -0.00022 0.00969 0.00000 0.00969 2.61600 R77 2.91840 -0.00215 -0.00193 0.00000 -0.00193 2.91647 R78 2.05843 0.00635 0.02582 0.00000 0.02582 2.08425 R79 2.69420 -0.00064 -0.00710 0.00000 -0.00710 2.68710 R80 2.88668 0.00073 0.00980 0.00000 0.00982 2.89650 R81 2.04304 0.00971 0.03497 0.00000 0.03497 2.07801 R82 2.68494 -0.00239 -0.01088 0.00000 -0.01088 2.67406 R83 2.05060 0.00809 0.02693 0.00000 0.02693 2.07753 R84 1.84023 0.00059 -0.00393 0.00000 -0.00393 1.83629 R85 1.83872 -0.00226 -0.00464 0.00000 -0.00464 1.83408 R86 1.85135 -0.00107 -0.00668 0.00000 -0.00668 1.84467 R87 2.53855 0.00177 0.01741 0.00000 0.01741 2.55596 R88 2.28477 0.00797 0.01726 0.00000 0.01726 2.30202 R89 2.72216 0.00022 -0.00875 0.00000 -0.00875 2.71341 R90 2.04471 0.00741 0.02456 0.00000 0.02456 2.06926 R91 2.03638 0.00866 0.02879 0.00000 0.02879 2.06517 R92 2.04690 0.00707 0.02383 0.00000 0.02383 2.07074 A1 2.15225 0.00169 0.00766 0.00000 0.00767 2.15992 A2 2.12055 0.00087 0.01249 0.00000 0.01249 2.13303 A3 2.01005 -0.00254 -0.02028 0.00000 -0.02028 1.98977 A4 1.92763 -0.00140 0.00479 0.00000 0.00489 1.93251 A5 1.92729 0.00348 0.01639 0.00000 0.01649 1.94378 A6 1.91556 0.00220 -0.01260 0.00000 -0.01257 1.90299 A7 1.91056 0.00000 0.00547 0.00000 0.00552 1.91608 A8 1.92976 0.00184 0.02393 0.00000 0.02387 1.95363 A9 1.85174 -0.00622 -0.03980 0.00000 -0.03982 1.81192 A10 1.92724 -0.00076 -0.00298 0.00000 -0.00298 1.92425 A11 1.86444 0.00084 0.00856 0.00000 0.00862 1.87306 A12 1.94602 0.00125 0.00649 0.00000 0.00649 1.95251 A13 1.89528 0.00011 0.01376 0.00000 0.01379 1.90906 A14 1.96203 -0.00104 -0.01214 0.00000 -0.01213 1.94990 A15 1.86440 -0.00030 -0.01269 0.00000 -0.01272 1.85168 A16 1.95583 -0.00050 0.00448 0.00000 0.00452 1.96035 A17 1.85156 0.00024 0.01083 0.00000 0.01083 1.86239 A18 1.96292 -0.00122 -0.01096 0.00000 -0.01094 1.95198 A19 1.89397 0.00059 0.00062 0.00000 0.00068 1.89464 A20 1.86341 0.00083 0.00190 0.00000 0.00186 1.86527 A21 1.93622 0.00010 -0.00695 0.00000 -0.00696 1.92926 A22 2.13366 -0.00072 0.00027 0.00000 0.00031 2.13397 A23 2.06713 0.00076 0.01806 0.00000 0.01804 2.08516 A24 2.08237 -0.00004 -0.01833 0.00000 -0.01835 2.06402 A25 2.05136 -0.00406 -0.01829 0.00000 -0.01835 2.03301 A26 2.07256 -0.00312 -0.01797 0.00000 -0.01797 2.05459 A27 1.89489 -0.00289 -0.00618 0.00000 -0.00618 1.88871 A28 1.88630 -0.00149 -0.00817 0.00000 -0.00817 1.87813 A29 1.93703 0.00488 0.01522 0.00000 0.01522 1.95225 A30 2.14145 0.00432 0.02899 0.00000 0.02899 2.17044 A31 2.20462 -0.00920 -0.04420 0.00000 -0.04420 2.16042 A32 2.00243 0.00235 0.01068 0.00000 0.01068 2.01311 A33 1.93517 -0.00152 -0.00614 0.00000 -0.00611 1.92906 A34 1.93221 -0.00116 -0.00481 0.00000 -0.00479 1.92743 A35 1.84851 -0.00126 -0.01784 0.00000 -0.01780 1.83071 A36 1.89456 0.00153 0.01060 0.00000 0.01062 1.90518 A37 1.92725 0.00120 0.00855 0.00000 0.00860 1.93586 A38 1.92630 0.00116 0.00866 0.00000 0.00871 1.93501 A39 1.88337 -0.00012 0.01117 0.00000 0.01124 1.89461 A40 1.96693 0.00791 0.00327 0.00000 0.00330 1.97024 A41 1.93470 0.00703 0.02539 0.00000 0.02551 1.96021 A42 1.83427 0.00190 0.00005 0.00000 0.00012 1.83439 A43 1.85767 0.00002 0.00519 0.00000 0.00552 1.86319 A44 1.97814 -0.01678 -0.04484 0.00000 -0.04499 1.93315 A45 1.90401 -0.00967 -0.00423 0.00000 -0.00415 1.89987 A46 1.88981 -0.01082 0.01065 0.00000 0.01045 1.90026 A47 1.94784 0.08338 0.07053 0.00000 0.07026 2.01810 A48 1.91940 0.00802 0.01594 0.00000 0.01625 1.93565 A49 1.82163 -0.02645 -0.01601 0.00000 -0.01547 1.80616 A50 1.97958 -0.04423 -0.07725 0.00000 -0.07721 1.90237 A51 1.96438 0.00539 -0.01788 0.00000 -0.01775 1.94664 A52 1.88755 -0.00491 0.00127 0.00000 0.00113 1.88867 A53 1.95119 0.01735 0.01266 0.00000 0.01275 1.96394 A54 1.88603 0.00198 0.01233 0.00000 0.01234 1.89836 A55 1.94458 -0.02529 -0.00498 0.00000 -0.00513 1.93945 A56 1.82244 0.00557 -0.00171 0.00000 -0.00167 1.82077 A57 1.93961 0.00115 0.00396 0.00000 0.00405 1.94366 A58 1.86845 -0.00099 0.01565 0.00000 0.01568 1.88413 A59 1.99120 -0.00148 -0.01734 0.00000 -0.01743 1.97377 A60 1.89558 -0.00171 -0.00295 0.00000 -0.00301 1.89257 A61 1.93271 0.00220 0.00522 0.00000 0.00529 1.93800 A62 1.82962 0.00058 -0.00415 0.00000 -0.00418 1.82543 A63 1.92965 -0.00160 -0.00580 0.00000 -0.00574 1.92391 A64 1.85896 0.00379 0.01006 0.00000 0.01018 1.86914 A65 1.92969 -0.00055 0.00483 0.00000 0.00483 1.93452 A66 1.92223 -0.00482 -0.01170 0.00000 -0.01184 1.91039 A67 1.91655 0.00340 -0.00054 0.00000 -0.00055 1.91600 A68 1.90597 -0.00029 0.00322 0.00000 0.00325 1.90922 A69 2.03280 0.00451 -0.00978 0.00000 -0.00962 2.02318 A70 2.16982 0.04039 -0.02441 0.00000 -0.02441 2.14541 A71 1.90166 -0.00045 -0.00586 0.00000 -0.00586 1.89580 A72 1.89369 0.00046 0.00009 0.00000 0.00009 1.89377 A73 2.01039 -0.00547 0.01363 0.00000 0.01363 2.02402 A74 2.10152 0.01294 0.04105 0.00000 0.04105 2.14257 A75 2.17072 -0.00748 -0.05473 0.00000 -0.05473 2.11599 A76 1.97383 -0.01560 -0.03035 0.00000 -0.03035 1.94348 A77 1.88044 0.00198 0.00111 0.00000 0.00109 1.88152 A78 1.90722 0.01142 0.01112 0.00000 0.01122 1.91844 A79 1.99461 -0.01795 -0.01258 0.00000 -0.01253 1.98208 A80 1.91490 -0.00358 0.00068 0.00000 0.00067 1.91557 A81 1.84292 0.00562 0.02206 0.00000 0.02201 1.86494 A82 1.92149 0.00235 -0.02151 0.00000 -0.02153 1.89997 A83 1.93555 0.00085 0.00598 0.00000 0.00609 1.94164 A84 1.97915 0.00061 0.00983 0.00000 0.00988 1.98904 A85 1.85531 0.00192 -0.00008 0.00000 0.00002 1.85534 A86 1.84805 0.00043 0.00012 0.00000 0.00008 1.84813 A87 1.92390 0.00051 0.02557 0.00000 0.02562 1.94952 A88 1.92287 -0.00441 -0.04167 0.00000 -0.04167 1.88120 A89 1.94418 0.00075 -0.00032 0.00000 -0.00027 1.94391 A90 1.87396 -0.00113 0.00224 0.00000 0.00228 1.87624 A91 1.95185 0.00086 -0.00089 0.00000 -0.00087 1.95098 A92 1.86100 -0.00037 0.01678 0.00000 0.01679 1.87779 A93 1.89824 -0.00057 -0.01311 0.00000 -0.01313 1.88511 A94 1.93267 0.00042 -0.00383 0.00000 -0.00386 1.92881 A95 1.98073 -0.00092 -0.00216 0.00000 -0.00215 1.97858 A96 1.85853 0.00139 0.01143 0.00000 0.01141 1.86994 A97 1.83458 -0.02206 -0.00904 0.00000 -0.00903 1.82555 A98 1.89316 -0.00370 -0.00128 0.00000 -0.00128 1.89188 A99 1.96199 0.01980 0.00934 0.00000 0.00933 1.97132 A100 1.93216 0.00459 -0.00851 0.00000 -0.00852 1.92364 A101 1.88961 -0.01669 -0.01767 0.00000 -0.01764 1.87196 A102 1.93436 0.03360 0.01158 0.00000 0.01159 1.94594 A103 1.92868 -0.01113 -0.00243 0.00000 -0.00221 1.92647 A104 1.88542 -0.01567 0.00825 0.00000 0.00821 1.89363 A105 1.91189 -0.00093 -0.01410 0.00000 -0.01399 1.89790 A106 1.91315 0.01013 0.01313 0.00000 0.01310 1.92624 A107 1.99152 -0.00686 -0.00576 0.00000 -0.00576 1.98576 A108 2.10871 -0.00764 -0.02373 0.00000 -0.02373 2.08498 A109 1.85614 0.00097 0.00490 0.00000 0.00490 1.86103 A110 1.84705 -0.00005 0.00796 0.00000 0.00796 1.85501 A111 1.97332 0.00319 -0.00054 0.00000 -0.00049 1.97283 A112 2.11371 0.00355 0.04411 0.00000 0.04415 2.15786 A113 2.19268 -0.00646 -0.04215 0.00000 -0.04209 2.15060 A114 2.02125 -0.00146 0.01156 0.00000 0.01156 2.03281 A115 1.84484 -0.00128 -0.01655 0.00000 -0.01651 1.82833 A116 1.93149 -0.00120 -0.00462 0.00000 -0.00460 1.92690 A117 1.93395 -0.00176 -0.00335 0.00000 -0.00333 1.93062 A118 1.92640 0.00143 0.00867 0.00000 0.00871 1.93511 A119 1.92674 0.00134 0.00631 0.00000 0.00634 1.93308 A120 1.90029 0.00140 0.00863 0.00000 0.00864 1.90893 A121 1.89383 -0.00010 0.00784 0.00000 0.00782 1.90164 A122 1.95271 0.00345 0.00563 0.00000 0.00565 1.95836 A123 1.96591 -0.00461 -0.00921 0.00000 -0.00919 1.95672 A124 1.84574 -0.00159 -0.00897 0.00000 -0.00896 1.83678 A125 1.87787 0.00257 0.01025 0.00000 0.01024 1.88812 A126 1.92201 0.00045 -0.00500 0.00000 -0.00501 1.91700 A127 1.94852 -0.00224 -0.00087 0.00000 -0.00076 1.94775 A128 1.88868 0.00458 0.01104 0.00000 0.01103 1.89972 A129 1.95052 0.00211 0.01725 0.00000 0.01729 1.96781 A130 1.90042 -0.00030 0.01162 0.00000 0.01166 1.91208 A131 1.85490 0.00185 0.00911 0.00000 0.00917 1.86407 A132 1.92042 -0.00630 -0.05004 0.00000 -0.05010 1.87033 A133 1.95532 -0.00213 -0.00997 0.00000 -0.00996 1.94536 A134 1.89836 0.00032 0.00256 0.00000 0.00254 1.90090 A135 1.88034 0.00055 -0.00447 0.00000 -0.00447 1.87587 A136 1.88834 0.00123 0.01150 0.00000 0.01149 1.89982 A137 1.91501 0.00055 0.00501 0.00000 0.00504 1.92006 A138 1.92670 -0.00055 -0.00496 0.00000 -0.00493 1.92177 A139 1.93164 -0.00184 -0.00401 0.00000 -0.00398 1.92766 A140 1.86460 0.00117 0.01616 0.00000 0.01615 1.88076 A141 1.96251 -0.00185 -0.00607 0.00000 -0.00609 1.95642 A142 1.89614 -0.00025 -0.00002 0.00000 -0.00002 1.89612 A143 1.95933 0.00291 0.00426 0.00000 0.00427 1.96360 A144 1.84384 -0.00009 -0.00962 0.00000 -0.00964 1.83421 A145 1.92093 -0.00176 -0.01393 0.00000 -0.01394 1.90699 A146 1.88694 0.00128 0.01080 0.00000 0.01086 1.89780 A147 1.92174 -0.00029 0.00931 0.00000 0.00937 1.93112 A148 1.89285 0.00032 -0.00478 0.00000 -0.00480 1.88805 A149 1.93136 0.00022 -0.00465 0.00000 -0.00467 1.92669 A150 1.90919 0.00027 0.00320 0.00000 0.00324 1.91243 A151 2.03506 -0.00502 -0.01311 0.00000 -0.01311 2.02195 A152 1.83996 0.00487 0.01670 0.00000 0.01670 1.85666 A153 1.86382 -0.00080 -0.00148 0.00000 -0.00148 1.86234 A154 1.90401 -0.00193 -0.00116 0.00000 -0.00116 1.90286 A155 1.91417 0.00497 0.01523 0.00000 0.01523 1.92940 A156 2.18418 0.00278 0.02799 0.00000 0.02799 2.21217 A157 2.18483 -0.00775 -0.04322 0.00000 -0.04322 2.14161 A158 2.01426 0.00138 0.01050 0.00000 0.01050 2.02477 A159 1.93033 -0.00121 -0.00388 0.00000 -0.00386 1.92647 A160 1.85185 -0.00157 -0.01681 0.00000 -0.01677 1.83508 A161 1.93803 -0.00196 -0.00758 0.00000 -0.00755 1.93047 A162 1.92635 0.00137 0.00817 0.00000 0.00820 1.93456 A163 1.89508 0.00176 0.00995 0.00000 0.00997 1.90505 A164 1.92234 0.00156 0.00933 0.00000 0.00938 1.93172 D1 -0.03791 -0.00026 0.00260 0.00000 0.00259 -0.03533 D2 3.09598 -0.00062 0.00186 0.00000 0.00182 3.09780 D3 3.07432 0.00033 -0.00286 0.00000 -0.00283 3.07148 D4 -0.07498 -0.00003 -0.00361 0.00000 -0.00360 -0.07858 D5 -0.29619 0.00084 -0.00671 0.00000 -0.00668 -0.30287 D6 2.87306 0.00024 -0.00217 0.00000 -0.00213 2.87093 D7 -3.04862 -0.00057 0.00496 0.00000 0.00496 -3.04366 D8 0.08002 -0.00053 0.00520 0.00000 0.00520 0.08522 D9 0.06586 0.00003 0.00041 0.00000 0.00041 0.06627 D10 -3.08869 0.00007 0.00065 0.00000 0.00065 -3.08803 D11 1.14132 -0.00137 0.02668 0.00000 0.02664 1.16796 D12 -0.91651 -0.00157 0.00672 0.00000 0.00667 -0.90984 D13 -2.94743 -0.00237 0.01340 0.00000 0.01336 -2.93406 D14 -0.97440 -0.00274 0.00506 0.00000 0.00510 -0.96930 D15 -3.03223 -0.00295 -0.01490 0.00000 -0.01487 -3.04710 D16 1.22003 -0.00375 -0.00822 0.00000 -0.00818 1.21186 D17 -3.00983 0.00148 0.05140 0.00000 0.05139 -2.95844 D18 1.21552 0.00128 0.03144 0.00000 0.03142 1.24694 D19 -0.81540 0.00048 0.03812 0.00000 0.03812 -0.77728 D20 0.80585 0.00053 0.00332 0.00000 0.00327 0.80912 D21 -1.31998 0.00004 -0.01761 0.00000 -0.01760 -1.33758 D22 2.88054 0.00138 -0.02620 0.00000 -0.02617 2.85438 D23 -2.63674 0.00051 -0.01332 0.00000 -0.01353 -2.65027 D24 -0.50598 0.00143 -0.00002 0.00000 -0.00011 -0.50609 D25 1.56405 -0.00123 -0.00493 0.00000 -0.00463 1.55942 D26 0.66196 -0.00026 -0.02064 0.00000 -0.02068 0.64127 D27 2.72601 0.00033 -0.01052 0.00000 -0.01058 2.71543 D28 -1.43753 -0.00011 -0.01849 0.00000 -0.01853 -1.45605 D29 2.70076 0.00038 -0.00372 0.00000 -0.00376 2.69700 D30 -1.51837 0.00098 0.00640 0.00000 0.00635 -1.51203 D31 0.60128 0.00054 -0.00157 0.00000 -0.00160 0.59968 D32 -1.52342 -0.00054 -0.01797 0.00000 -0.01795 -1.54137 D33 0.54063 0.00005 -0.00785 0.00000 -0.00785 0.53278 D34 2.66028 -0.00039 -0.01582 0.00000 -0.01580 2.64449 D35 -0.83092 0.00062 0.00495 0.00000 0.00498 -0.82594 D36 1.34415 -0.00021 -0.00324 0.00000 -0.00321 1.34094 D37 -2.86186 -0.00087 -0.00120 0.00000 -0.00125 -2.86312 D38 -0.17112 -0.00035 0.01019 0.00000 0.01014 -0.16097 D39 2.97824 0.00001 0.01076 0.00000 0.01074 2.98899 D40 -2.20983 -0.00072 -0.00621 0.00000 -0.00626 -2.21608 D41 0.93953 -0.00037 -0.00564 0.00000 -0.00565 0.93388 D42 1.98533 -0.00162 0.00062 0.00000 0.00058 1.98591 D43 -1.14850 -0.00126 0.00119 0.00000 0.00118 -1.14731 D44 -1.12536 -0.00044 0.00221 0.00000 0.00224 -1.12312 D45 3.00578 0.00038 0.00220 0.00000 0.00220 3.00799 D46 0.94526 -0.00088 0.00411 0.00000 0.00408 0.94934 D47 2.09055 0.00490 -0.01733 0.00000 -0.01730 2.07325 D48 -2.10440 0.00047 -0.02864 0.00000 -0.02866 -2.13306 D49 -0.03567 0.00206 -0.01597 0.00000 -0.01598 -0.05165 D50 -3.13841 -0.00007 0.00228 0.00000 0.00228 -3.13613 D51 0.01671 -0.00024 0.00139 0.00000 0.00138 0.01810 D52 -1.06241 -0.00008 -0.00307 0.00000 -0.00310 -1.06550 D53 1.04146 0.00006 0.00302 0.00000 0.00304 1.04450 D54 3.12974 0.00007 0.00042 0.00000 0.00042 3.13017 D55 -2.84481 -0.00047 -0.00730 0.00000 -0.00726 -2.85208 D56 1.38867 -0.00119 -0.00909 0.00000 -0.00910 1.37957 D57 -0.71088 0.00005 -0.00543 0.00000 -0.00536 -0.71624 D58 1.42104 -0.00713 -0.01630 0.00000 -0.01633 1.40471 D59 -0.62866 -0.00785 -0.01808 0.00000 -0.01817 -0.64683 D60 -2.72821 -0.00661 -0.01443 0.00000 -0.01443 -2.74264 D61 -0.81699 0.00333 0.02100 0.00000 0.02091 -0.79608 D62 -2.86669 0.00261 0.01921 0.00000 0.01908 -2.84762 D63 1.31695 0.00385 0.02286 0.00000 0.02281 1.33976 D64 -0.45629 0.00587 0.01980 0.00000 0.01972 -0.43656 D65 -2.50289 0.00076 0.00456 0.00000 0.00436 -2.49852 D66 1.75882 0.00811 0.01996 0.00000 0.01983 1.77865 D67 2.63192 -0.00224 -0.00457 0.00000 -0.00442 2.62750 D68 -0.54412 -0.00284 -0.00731 0.00000 -0.00714 -0.55126 D69 -1.60760 0.00132 0.02650 0.00000 0.02647 -1.58113 D70 1.49954 0.00072 0.02376 0.00000 0.02375 1.52329 D71 0.39998 -0.00521 0.00693 0.00000 0.00679 0.40677 D72 -2.77607 -0.00581 0.00420 0.00000 0.00407 -2.77200 D73 1.42971 -0.00179 -0.00168 0.00000 -0.00152 1.42819 D74 -0.65248 -0.00429 -0.00692 0.00000 -0.00677 -0.65924 D75 -2.64932 -0.01751 -0.01259 0.00000 -0.01240 -2.66172 D76 -0.65892 0.00047 -0.02491 0.00000 -0.02496 -0.68388 D77 -2.74111 -0.00202 -0.03015 0.00000 -0.03021 -2.77132 D78 1.54523 -0.01525 -0.03582 0.00000 -0.03584 1.50939 D79 -2.84971 0.00737 0.01790 0.00000 0.01792 -2.83179 D80 1.35129 0.00487 0.01266 0.00000 0.01267 1.36396 D81 -0.64556 -0.00835 0.00699 0.00000 0.00704 -0.63852 D82 1.12972 -0.00962 0.01329 0.00000 0.01327 1.14300 D83 -0.94922 0.00394 0.00213 0.00000 0.00221 -0.94701 D84 -2.98147 0.05928 0.05691 0.00000 0.05705 -2.92442 D85 1.30919 -0.00682 0.00489 0.00000 0.00549 1.31469 D86 -2.91998 0.00779 0.02656 0.00000 0.02708 -2.89290 D87 -0.83103 -0.02348 0.00005 0.00000 -0.00108 -0.83211 D88 -0.35110 0.00445 0.00912 0.00000 0.00926 -0.34183 D89 1.71627 0.00243 0.01755 0.00000 0.01758 1.73384 D90 -2.55120 0.00168 0.01262 0.00000 0.01268 -2.53851 D91 1.73197 0.00293 0.00774 0.00000 0.00788 1.73986 D92 -2.48385 0.00091 0.01618 0.00000 0.01620 -2.46765 D93 -0.46813 0.00016 0.01124 0.00000 0.01131 -0.45682 D94 -2.55880 -0.00274 0.01009 0.00000 0.01022 -2.54858 D95 -0.49144 -0.00476 0.01852 0.00000 0.01854 -0.47290 D96 1.52429 -0.00550 0.01359 0.00000 0.01364 1.53793 D97 -1.26117 0.00173 0.00488 0.00000 0.00478 -1.25639 D98 0.95375 0.00255 -0.01303 0.00000 -0.01297 0.94078 D99 2.98538 -0.00416 -0.00190 0.00000 -0.00187 2.98351 D100 -1.08073 -0.00033 0.01568 0.00000 0.01569 -1.06504 D101 1.01231 -0.00267 0.00813 0.00000 0.00823 1.02055 D102 3.11823 -0.00167 0.00226 0.00000 0.00227 3.12050 D103 -3.13166 0.00125 -0.00399 0.00000 -0.00400 -3.13567 D104 -1.03862 -0.00109 -0.01155 0.00000 -0.01146 -1.05008 D105 1.06729 -0.00009 -0.01742 0.00000 -0.01742 1.04987 D106 1.15142 0.00033 -0.00014 0.00000 -0.00013 1.15129 D107 -3.03872 -0.00201 -0.00769 0.00000 -0.00759 -3.04631 D108 -0.93281 -0.00101 -0.01357 0.00000 -0.01355 -0.94636 D109 1.39330 0.00209 -0.02219 0.00000 -0.02214 1.37117 D110 -0.81041 -0.00012 -0.01809 0.00000 -0.01813 -0.82854 D111 -2.85155 0.00049 -0.01482 0.00000 -0.01483 -2.86638 D112 2.45043 -0.05122 -0.12393 0.00000 -0.12396 2.32647 D113 -1.76785 -0.06099 -0.11818 0.00000 -0.11815 -1.88600 D114 0.35657 -0.03305 -0.09506 0.00000 -0.09505 0.26151 D115 -0.00436 -0.00277 0.01163 0.00000 0.01161 0.00725 D116 -3.10995 -0.00260 0.01216 0.00000 0.01217 -3.09778 D117 -3.00736 0.01895 0.02015 0.00000 0.02018 -2.98718 D118 1.18003 -0.00284 0.01179 0.00000 0.01176 1.19178 D119 -0.90301 -0.00527 -0.00070 0.00000 -0.00078 -0.90379 D120 1.19624 0.01568 0.01231 0.00000 0.01236 1.20861 D121 -0.89956 -0.00610 0.00395 0.00000 0.00394 -0.89562 D122 -2.98259 -0.00853 -0.00854 0.00000 -0.00860 -2.99119 D123 -0.96539 0.01670 0.04084 0.00000 0.04087 -0.92452 D124 -3.06119 -0.00508 0.03248 0.00000 0.03245 -3.02875 D125 1.13896 -0.00751 0.01999 0.00000 0.01991 1.15887 D126 1.22641 0.01274 -0.01944 0.00000 -0.01950 1.20691 D127 -0.83169 0.00569 -0.02789 0.00000 -0.02793 -0.85961 D128 -2.85265 -0.00039 -0.04249 0.00000 -0.04250 -2.89515 D129 2.26430 0.00224 -0.00297 0.00000 -0.00295 2.26134 D130 -0.96197 0.00537 0.01760 0.00000 0.01741 -0.94455 D131 -1.95545 -0.00164 0.00574 0.00000 0.00581 -1.94963 D132 1.10147 0.00150 0.02631 0.00000 0.02618 1.12765 D133 0.11034 -0.00147 0.00746 0.00000 0.00768 0.11802 D134 -3.11592 0.00166 0.02803 0.00000 0.02804 -3.08788 D135 1.44421 -0.00135 0.01145 0.00000 0.01145 1.45566 D136 -0.58725 -0.00065 -0.01003 0.00000 -0.01005 -0.59730 D137 -2.71068 -0.00094 -0.00623 0.00000 -0.00624 -2.71692 D138 -0.63232 -0.00292 0.00012 0.00000 0.00017 -0.63215 D139 -2.66379 -0.00221 -0.02137 0.00000 -0.02133 -2.68512 D140 1.49597 -0.00251 -0.01756 0.00000 -0.01752 1.47845 D141 -2.74765 0.00090 0.04604 0.00000 0.04604 -2.70161 D142 1.50407 0.00161 0.02456 0.00000 0.02454 1.52861 D143 -0.61936 0.00131 0.02837 0.00000 0.02835 -0.59101 D144 -0.39985 0.00155 0.01586 0.00000 0.01588 -0.38397 D145 -2.52600 -0.00017 0.00218 0.00000 0.00215 -2.52385 D146 1.67706 0.00131 -0.00642 0.00000 -0.00639 1.67067 D147 -2.49166 -0.00184 -0.02683 0.00000 -0.02689 -2.51855 D148 -0.39278 0.00061 -0.00473 0.00000 -0.00488 -0.39767 D149 1.64050 -0.00118 -0.01521 0.00000 -0.01499 1.62551 D150 0.86492 0.00568 -0.00852 0.00000 -0.00853 0.85639 D151 2.94648 0.00149 -0.00375 0.00000 -0.00377 2.94271 D152 -1.28584 -0.00310 -0.01260 0.00000 -0.01260 -1.29843 D153 2.90429 0.00451 0.00415 0.00000 0.00413 2.90842 D154 -1.29733 0.00031 0.00893 0.00000 0.00889 -1.28844 D155 0.75354 -0.00428 0.00007 0.00000 0.00006 0.75360 D156 -1.29412 0.00449 0.00175 0.00000 0.00178 -1.29234 D157 0.78745 0.00030 0.00653 0.00000 0.00654 0.79398 D158 2.83831 -0.00429 -0.00232 0.00000 -0.00229 2.83602 D159 1.08961 -0.00131 0.00935 0.00000 0.00937 1.09898 D160 -3.03912 -0.00018 -0.00067 0.00000 -0.00066 -3.03978 D161 -0.99964 -0.00073 0.00968 0.00000 0.00967 -0.98998 D162 -2.17753 0.00696 0.01109 0.00000 0.01104 -2.16649 D163 -0.11008 -0.00351 0.00137 0.00000 0.00132 -0.10876 D164 1.97215 -0.00809 -0.00308 0.00000 -0.00310 1.96906 D165 2.04402 0.00827 -0.00102 0.00000 -0.00104 2.04297 D166 -2.17172 -0.00220 -0.01074 0.00000 -0.01077 -2.18249 D167 -0.08948 -0.00678 -0.01518 0.00000 -0.01519 -0.10467 D168 -0.09838 -0.00806 0.00452 0.00000 0.00451 -0.09387 D169 1.96907 -0.01853 -0.00520 0.00000 -0.00522 1.96385 D170 -2.23187 -0.02311 -0.00964 0.00000 -0.00964 -2.24151 D171 3.06990 0.00388 -0.00949 0.00000 -0.00945 3.06045 D172 0.90719 0.00806 -0.00623 0.00000 -0.00624 0.90095 D173 -1.21310 -0.00423 -0.00491 0.00000 -0.00493 -1.21803 D174 2.37641 0.00179 -0.05127 0.00000 -0.05128 2.32513 D175 -1.84217 0.00193 -0.05870 0.00000 -0.05865 -1.90082 D176 0.24268 0.00287 -0.04230 0.00000 -0.04234 0.20034 D177 3.11409 0.00137 0.01952 0.00000 0.01982 3.13392 D178 0.06171 -0.00253 -0.00508 0.00000 -0.00539 0.05632 D179 3.10433 0.00002 -0.00142 0.00000 -0.00142 3.10290 D180 -1.09303 0.00033 -0.00310 0.00000 -0.00312 -1.09614 D181 1.01677 0.00012 0.00247 0.00000 0.00249 1.01926 D182 -2.67417 0.00084 -0.00468 0.00000 -0.00469 -2.67887 D183 1.54804 0.00011 -0.00706 0.00000 -0.00707 1.54097 D184 -0.54615 -0.00055 -0.00524 0.00000 -0.00526 -0.55141 D185 1.57929 0.00087 -0.00182 0.00000 -0.00182 1.57747 D186 -0.48168 0.00014 -0.00420 0.00000 -0.00419 -0.48588 D187 -2.57587 -0.00053 -0.00239 0.00000 -0.00239 -2.57826 D188 -0.59704 0.00115 0.00756 0.00000 0.00756 -0.58948 D189 -2.65801 0.00042 0.00519 0.00000 0.00518 -2.65283 D190 1.53099 -0.00025 0.00700 0.00000 0.00699 1.53798 D191 -0.64434 0.00159 0.00374 0.00000 0.00371 -0.64063 D192 -2.70300 0.00083 -0.00320 0.00000 -0.00324 -2.70625 D193 1.55618 -0.00154 -0.00794 0.00000 -0.00795 1.54824 D194 -1.86717 0.00134 -0.00950 0.00000 -0.00951 -1.87669 D195 1.27615 0.00103 -0.00963 0.00000 -0.00964 1.26651 D196 0.21924 0.00014 0.00136 0.00000 0.00135 0.22059 D197 -2.92062 -0.00017 0.00123 0.00000 0.00122 -2.91940 D198 2.22296 -0.00009 -0.00629 0.00000 -0.00627 2.21669 D199 -0.91690 -0.00040 -0.00642 0.00000 -0.00640 -0.92330 D200 1.64903 -0.00038 0.01099 0.00000 0.01100 1.66003 D201 -0.43759 -0.00080 0.00124 0.00000 0.00125 -0.43634 D202 -2.52628 -0.00064 0.00829 0.00000 0.00828 -2.51800 D203 -0.44209 -0.00161 -0.01027 0.00000 -0.01025 -0.45234 D204 -2.52871 -0.00203 -0.02002 0.00000 -0.02000 -2.54872 D205 1.66579 -0.00187 -0.01298 0.00000 -0.01297 1.65281 D206 -2.55926 0.00187 0.03413 0.00000 0.03411 -2.52515 D207 1.63731 0.00145 0.02438 0.00000 0.02436 1.66167 D208 -0.45138 0.00161 0.03142 0.00000 0.03139 -0.41999 D209 1.14583 -0.00005 0.01012 0.00000 0.01007 1.15591 D210 -0.97523 0.00009 -0.00299 0.00000 -0.00296 -0.97819 D211 -3.00168 0.00156 0.00739 0.00000 0.00735 -2.99433 D212 0.89036 -0.00115 0.01988 0.00000 0.01996 0.91033 D213 3.02000 -0.00145 0.03582 0.00000 0.03579 3.05579 D214 -1.20832 -0.00404 0.02885 0.00000 0.02879 -1.17953 D215 -0.60462 0.00029 -0.00063 0.00000 -0.00063 -0.60525 D216 1.45672 -0.00032 0.00673 0.00000 0.00672 1.46344 D217 -2.81140 -0.00070 0.00150 0.00000 0.00151 -2.80988 D218 1.48787 0.00019 0.00387 0.00000 0.00389 1.49176 D219 -2.73398 -0.00042 0.01123 0.00000 0.01124 -2.72273 D220 -0.71891 -0.00080 0.00600 0.00000 0.00603 -0.71288 D221 -2.69230 0.00060 0.00802 0.00000 0.00800 -2.68429 D222 -0.63095 -0.00001 0.01538 0.00000 0.01536 -0.61560 D223 1.38412 -0.00040 0.01015 0.00000 0.01014 1.39426 D224 -3.04635 0.00109 -0.00187 0.00000 -0.00189 -3.04824 D225 -0.91337 -0.00084 -0.01381 0.00000 -0.01381 -0.92718 D226 1.16622 0.00068 0.00045 0.00000 0.00047 1.16669 D227 -0.98891 0.00095 0.02020 0.00000 0.02019 -0.96873 D228 1.09354 -0.00025 0.00691 0.00000 0.00693 1.10048 D229 -3.08167 0.00038 0.00026 0.00000 0.00027 -3.08140 D230 -3.03092 0.00073 0.00291 0.00000 0.00289 -3.02803 D231 -0.94846 -0.00047 -0.01037 0.00000 -0.01036 -0.95883 D232 1.15951 0.00016 -0.01703 0.00000 -0.01702 1.14249 D233 1.21963 -0.00070 0.01227 0.00000 0.01226 1.23188 D234 -2.98110 -0.00190 -0.00102 0.00000 -0.00100 -2.98210 D235 -0.87313 -0.00128 -0.00767 0.00000 -0.00766 -0.88079 D236 1.30374 -0.00105 -0.01538 0.00000 -0.01536 1.28837 D237 -0.88806 0.00056 -0.00856 0.00000 -0.00856 -0.89662 D238 -2.95188 -0.00065 -0.00488 0.00000 -0.00489 -2.95677 D239 -3.12814 -0.00067 0.00707 0.00000 0.00706 -3.12107 D240 0.01172 -0.00034 0.00727 0.00000 0.00727 0.01899 D241 1.02316 0.00005 0.00209 0.00000 0.00211 1.02528 D242 3.11247 0.00010 -0.00005 0.00000 -0.00004 3.11243 D243 -1.08201 -0.00005 -0.00284 0.00000 -0.00287 -1.08487 Item Value Threshold Converged? Maximum Force 0.083379 0.000450 NO RMS Force 0.008728 0.000300 NO Maximum Displacement 0.955623 0.001800 NO RMS Displacement 0.274818 0.001200 NO Predicted change in Energy=-9.285317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 05:35:40 2014, MaxMem= 1048576000 cpu: 2.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.464706 -0.524561 -1.060170 2 6 0 5.631363 0.600327 0.005555 3 6 0 5.651301 1.640619 -1.116944 4 6 0 7.102599 1.872125 -1.607937 5 6 0 7.910575 0.610062 -1.610759 6 1 0 5.253376 2.575869 -0.702746 7 1 0 7.031104 2.246481 -2.645943 8 1 0 8.893003 0.629999 -2.071127 9 1 0 6.132129 0.986410 0.901328 10 8 0 6.256616 -0.636049 -0.410406 11 8 0 4.300433 0.232326 0.265699 12 8 0 4.786747 1.283689 -2.183705 13 1 0 4.948316 0.352570 -2.406770 14 8 0 7.799448 2.808843 -0.784074 15 1 0 7.352737 3.666233 -0.871732 16 6 0 8.227731 -1.796512 -1.139679 17 8 0 7.532445 -2.833722 -0.621569 18 8 0 9.338741 -1.901539 -1.624155 19 6 0 8.204627 -4.101015 -0.653947 20 1 0 8.423957 -4.393243 -1.686742 21 1 0 9.140875 -4.051819 -0.087772 22 1 0 7.505707 -4.801562 -0.190328 23 6 0 2.930186 0.728267 2.222150 24 6 0 1.472481 -0.205709 0.510744 25 6 0 2.096752 -1.622644 0.605791 26 6 0 3.391556 -1.619477 1.468013 27 6 0 3.977021 -0.207382 1.591613 28 1 0 2.920608 0.560188 3.312727 29 1 0 2.349381 -1.955223 -0.409801 30 1 0 3.128787 -1.977466 2.476950 31 1 0 4.874015 -0.238992 2.221855 32 1 0 1.998801 0.362725 -0.268855 33 8 0 1.593484 0.442545 1.788290 34 8 0 0.123893 -0.159331 0.098001 35 8 0 1.172311 -2.594326 1.074008 36 1 0 1.015406 -2.442447 2.019250 37 8 0 4.363587 -2.532112 1.009290 38 1 0 4.817086 -2.140728 0.241583 39 6 0 3.265854 2.203025 2.006805 40 8 0 2.219657 3.040384 1.943265 41 8 0 4.408334 2.614411 1.935331 42 6 0 -2.038428 0.590020 0.824659 43 6 0 -3.449424 -0.616170 -0.677499 44 6 0 -3.121582 -1.795367 0.263287 45 6 0 -1.615750 -1.889662 0.537593 46 6 0 -0.970080 -0.515170 0.960617 47 1 0 -2.806792 0.413318 1.596667 48 1 0 -3.425318 -2.722108 -0.248903 49 1 0 -1.480483 -2.605844 1.363063 50 1 0 -0.636606 -0.555588 2.001976 51 1 0 -3.311622 -0.896359 -1.728946 52 8 0 -2.634028 0.533470 -0.470106 53 8 0 -4.791713 -0.250145 -0.404080 54 8 0 -3.786305 -1.675412 1.507164 55 1 0 -4.742420 -1.711835 1.317389 56 8 0 -1.068761 -2.410902 -0.655151 57 1 0 -0.107786 -2.410971 -0.535848 58 6 0 -1.498638 1.984563 1.054179 59 8 0 -1.831247 2.844979 0.076143 60 8 0 -0.885884 2.315498 2.055430 61 6 0 -1.363401 4.197238 0.225157 62 1 0 -1.701324 4.709696 -0.678355 63 1 0 -1.798718 4.655528 1.119753 64 1 0 -0.271665 4.221353 0.299482 65 6 0 -7.002613 -0.536109 -1.382375 66 6 0 -7.404129 0.868700 0.561595 67 6 0 -6.464216 2.004040 0.078461 68 6 0 -5.877382 1.696483 -1.315420 69 6 0 -5.631296 0.191800 -1.472670 70 1 0 -7.445980 -0.587160 -2.385366 71 1 0 -5.635423 2.112542 0.798041 72 1 0 -6.615185 2.012392 -2.067120 73 1 0 -5.156856 -0.004202 -2.444847 74 1 0 -6.875755 0.151774 1.199055 75 8 0 -7.942739 0.184094 -0.594162 76 8 0 -8.479447 1.339807 1.295161 77 1 0 -8.897027 2.031815 0.755715 78 8 0 -7.230039 3.201192 0.030662 79 1 0 -6.656893 3.883855 -0.353330 80 8 0 -4.721361 2.465766 -1.587789 81 1 0 -3.975302 2.115087 -1.065004 82 6 0 -6.863341 -1.960260 -0.850038 83 8 0 -7.055040 -2.858909 -1.842550 84 8 0 -6.617272 -2.288819 0.296896 85 1 0 1.368176 2.559313 2.055462 86 6 0 -6.975968 -4.241700 -1.463909 87 1 0 -7.717722 -4.468408 -0.690963 88 1 0 -7.185052 -4.800750 -2.379357 89 1 0 -5.976358 -4.481035 -1.084111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1188934 0.0226675 0.0206963 Leave Link 202 at Thu Mar 27 05:35:40 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7690.3327857531 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 05:35:40 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= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 716 716 716 718 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 05:35:42 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 05:35:42 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= 0.007018 0.003249 0.003887 Rot= 0.999999 0.001149 0.000278 0.000373 Ang= 0.14 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.010377 -0.003038 -0.005378 Rot= 0.999999 -0.001211 -0.000430 -0.000619 Ang= -0.16 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.87D-01 Max alpha theta= 8.044 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 05:35:46 2014, MaxMem= 1048576000 cpu: 28.0 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96129047494 DIIS: error= 7.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96129047494 IErMin= 1 ErrMin= 7.79D-04 ErrMax= 7.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-03 BMatP= 1.09D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.79D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 19.234 Goal= None Shift= 0.000 RMSDP=8.10D-05 MaxDP=6.76D-03 OVMax= 7.70D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 8.09D-05 CP: 1.00D+00 E= -2856.96189503068 Delta-E= -0.000604555738 Rises=F Damp=F DIIS: error= 8.89D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96189503068 IErMin= 1 ErrMin= 7.79D-04 ErrMax= 8.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-04 BMatP= 1.09D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.89D-03 Coeff-Com: 0.456D+00 0.544D+00 Coeff-En: 0.173D+00 0.827D+00 Coeff: 0.453D+00 0.547D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.21D-05 MaxDP=6.56D-03 DE=-6.05D-04 OVMax= 5.89D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.74D-05 CP: 1.00D+00 7.63D-01 E= -2856.96226318768 Delta-E= -0.000368156992 Rises=F Damp=F DIIS: error= 5.94D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96226318768 IErMin= 3 ErrMin= 5.94D-04 ErrMax= 5.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-04 BMatP= 8.44D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.94D-03 Coeff-Com: 0.235D-01 0.387D+00 0.589D+00 Coeff-En: 0.000D+00 0.333D+00 0.667D+00 Coeff: 0.234D-01 0.387D+00 0.590D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=3.30D-03 DE=-3.68D-04 OVMax= 3.54D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 8.97D-06 CP: 1.00D+00 8.69D-01 5.94D-01 E= -2856.96250015781 Delta-E= -0.000236970136 Rises=F Damp=F DIIS: error= 1.77D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96250015781 IErMin= 4 ErrMin= 1.77D-04 ErrMax= 1.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-05 BMatP= 3.51D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 Coeff-Com: -0.915D-02 0.224D+00 0.383D+00 0.403D+00 Coeff-En: 0.000D+00 0.000D+00 0.519D-02 0.995D+00 Coeff: -0.913D-02 0.223D+00 0.382D+00 0.404D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.90D-06 MaxDP=7.75D-04 DE=-2.37D-04 OVMax= 1.00D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96245786217 Delta-E= 0.000042295645 Rises=F Damp=F DIIS: error= 6.96D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96245786217 IErMin= 1 ErrMin= 6.96D-05 ErrMax= 6.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-06 BMatP= 7.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.90D-06 MaxDP=7.75D-04 DE= 4.23D-05 OVMax= 4.74D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 E= -2856.96246245631 Delta-E= -0.000004594145 Rises=F Damp=F DIIS: error= 4.88D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96246245631 IErMin= 2 ErrMin= 4.88D-05 ErrMax= 4.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-06 BMatP= 7.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D+00 0.687D+00 Coeff: 0.313D+00 0.687D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.21D-06 MaxDP=4.19D-04 DE=-4.59D-06 OVMax= 6.33D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.21D-06 CP: 1.00D+00 9.96D-01 E= -2856.96246190219 Delta-E= 0.000000554122 Rises=F Damp=F DIIS: error= 6.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96246245631 IErMin= 2 ErrMin= 4.88D-05 ErrMax= 6.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-06 BMatP= 2.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.570D-02 0.530D+00 0.464D+00 Coeff: 0.570D-02 0.530D+00 0.464D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=2.61D-04 DE= 5.54D-07 OVMax= 3.84D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.46D-07 CP: 1.00D+00 1.01D+00 4.75D-01 E= -2856.96246436812 Delta-E= -0.000002465931 Rises=F Damp=F DIIS: error= 8.27D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96246436812 IErMin= 4 ErrMin= 8.27D-06 ErrMax= 8.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-08 BMatP= 2.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-02 0.323D+00 0.298D+00 0.383D+00 Coeff: -0.435D-02 0.323D+00 0.298D+00 0.383D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.24D-07 MaxDP=4.05D-05 DE=-2.47D-06 OVMax= 4.55D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 1.00D+00 1.01D+00 4.87D-01 4.64D-01 E= -2856.96246444327 Delta-E= -0.000000075153 Rises=F Damp=F DIIS: error= 9.58D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96246444327 IErMin= 5 ErrMin= 9.58D-07 ErrMax= 9.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 9.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-02 0.120D+00 0.112D+00 0.179D+00 0.591D+00 Coeff: -0.236D-02 0.120D+00 0.112D+00 0.179D+00 0.591D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.11D-08 MaxDP=4.26D-06 DE=-7.52D-08 OVMax= 7.08D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.40D-08 CP: 1.00D+00 1.01D+00 4.87D-01 4.76D-01 8.11D-01 E= -2856.96246444415 Delta-E= -0.000000000875 Rises=F Damp=F DIIS: error= 5.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96246444415 IErMin= 6 ErrMin= 5.43D-07 ErrMax= 5.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.902D-03 0.392D-01 0.367D-01 0.652D-01 0.315D+00 0.544D+00 Coeff: -0.902D-03 0.392D-01 0.367D-01 0.652D-01 0.315D+00 0.544D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=2.30D-06 DE=-8.75D-10 OVMax= 3.51D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.50D-08 CP: 1.00D+00 1.01D+00 4.87D-01 4.81D-01 8.48D-01 CP: 7.30D-01 E= -2856.96246444440 Delta-E= -0.000000000256 Rises=F Damp=F DIIS: error= 2.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96246444440 IErMin= 7 ErrMin= 2.71D-07 ErrMax= 2.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-11 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-03 0.807D-02 0.761D-02 0.163D-01 0.119D+00 0.364D+00 Coeff-Com: 0.485D+00 Coeff: -0.246D-03 0.807D-02 0.761D-02 0.163D-01 0.119D+00 0.364D+00 Coeff: 0.485D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.19D-09 MaxDP=1.07D-06 DE=-2.56D-10 OVMax= 1.71D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.81D-09 CP: 1.00D+00 1.01D+00 4.87D-01 4.82D-01 8.54D-01 CP: 7.86D-01 5.95D-01 E= -2856.96246444425 Delta-E= 0.000000000151 Rises=F Damp=F DIIS: error= 7.93D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96246444440 IErMin= 8 ErrMin= 7.93D-08 ErrMax= 7.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-12 BMatP= 4.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.806D-05-0.206D-02-0.189D-02-0.168D-02 0.164D-01 0.127D+00 Coeff-Com: 0.289D+00 0.574D+00 Coeff: 0.806D-05-0.206D-02-0.189D-02-0.168D-02 0.164D-01 0.127D+00 Coeff: 0.289D+00 0.574D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.44D-09 MaxDP=2.98D-07 DE= 1.51D-10 OVMax= 4.69D-07 SCF Done: E(RB3LYP) = -2856.96246444 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0087 KE= 2.832252863347D+03 PE=-2.207403495119D+04 EE= 8.694486837644D+03 Leave Link 502 at Thu Mar 27 05:38:49 2014, MaxMem= 1048576000 cpu: 1462.0 (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 Thu Mar 27 05:38:50 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 05:38:50 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 05:39:42 2014, MaxMem= 1048576000 cpu: 418.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 4.29853273D-01-8.16386973D-01-7.13201683D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005782720 0.000927981 0.002516178 2 6 -0.009679003 -0.004296936 -0.001099464 3 6 -0.000930448 0.000139067 -0.001285023 4 6 0.000649323 0.004086743 0.000051177 5 6 0.001809979 0.003021834 -0.001880551 6 1 0.000893850 -0.002000344 -0.001042608 7 1 -0.000968463 -0.000664767 0.002727098 8 1 -0.000980703 -0.002005787 0.000584035 9 1 0.000914951 -0.001314183 -0.001868316 10 8 0.002109914 0.002561502 -0.002335341 11 8 0.006968642 0.005858708 0.003366310 12 8 0.000769161 -0.001434552 -0.000505699 13 1 0.000396356 -0.000193489 0.000136725 14 8 0.000199489 -0.001221277 0.001448310 15 1 0.000057318 0.000784348 -0.000321500 16 6 0.006346546 -0.010793033 -0.000458765 17 8 0.000932885 0.005935029 -0.001173424 18 8 -0.004939385 0.002640937 0.001534338 19 6 -0.000051082 -0.002198654 0.000327167 20 1 -0.000112799 0.000215536 0.001492784 21 1 -0.001161916 -0.000291978 -0.000888139 22 1 0.001873868 0.000508005 -0.000943665 23 6 -0.002893990 -0.004392622 0.000338038 24 6 -0.007817815 0.002454961 -0.002451236 25 6 -0.000125196 0.001103035 -0.002352965 26 6 0.005841555 -0.003442811 -0.000622533 27 6 -0.001585843 -0.000054213 0.002170100 28 1 0.001210107 -0.000103713 -0.002960391 29 1 0.000641813 0.001986095 0.002408075 30 1 -0.001204193 0.002936789 -0.001974888 31 1 -0.001154929 0.000774353 -0.002096629 32 1 -0.000375486 -0.000391293 0.003744112 33 8 -0.001693681 -0.000447054 0.002916024 34 8 0.007798340 -0.000754423 0.000688595 35 8 0.001280724 -0.002203893 0.000559804 36 1 -0.000633658 0.000149691 0.000452835 37 8 -0.002263289 -0.002285363 0.000166428 38 1 0.001919617 0.001245984 0.000555309 39 6 0.004610886 0.013105411 -0.002341495 40 8 -0.001743016 -0.003771466 0.001615333 41 8 -0.006834420 -0.004622960 0.001931949 42 6 -0.003280437 -0.001375483 -0.000189954 43 6 -0.003924531 0.009931682 0.004336841 44 6 -0.000513396 -0.000490545 0.002346387 45 6 0.002271631 -0.008221019 -0.003492895 46 6 0.000553026 0.002559199 0.001951689 47 1 0.003258450 0.000284243 -0.001088711 48 1 0.001781309 0.001625549 0.000624614 49 1 -0.001565548 0.002123295 -0.000428713 50 1 -0.000801749 0.001624222 -0.001386108 51 1 -0.001120129 0.001223217 0.001672567 52 8 0.002101604 -0.007749228 -0.002104230 53 8 0.002438393 -0.006870044 -0.006461731 54 8 -0.000041159 -0.001014444 0.000925001 55 1 -0.000281448 0.000948823 -0.000222364 56 8 -0.003291341 0.003532272 -0.002604466 57 1 -0.000121030 -0.002010920 0.002232921 58 6 0.002600385 0.013596510 0.001848218 59 8 0.001348433 -0.005549450 0.001768908 60 8 0.002253812 -0.005194965 -0.003714296 61 6 -0.000460808 0.001517967 0.000367831 62 1 0.000800123 -0.000136900 0.001872981 63 1 0.000849673 -0.000550750 -0.001173414 64 1 -0.001039538 -0.000321556 0.000084764 65 6 -0.002866670 0.005008323 0.000251087 66 6 -0.005220472 0.000281653 0.001393443 67 6 0.000749675 0.000168745 0.000780670 68 6 0.003079146 -0.000785970 -0.002713065 69 6 -0.002080562 0.000963594 -0.000460153 70 1 0.002117182 0.000088323 0.002353066 71 1 -0.001744140 -0.001074552 -0.001315793 72 1 0.000056441 -0.002008047 0.002983133 73 1 -0.000198489 -0.001262274 0.002038248 74 1 -0.000096744 0.001766659 -0.002177504 75 8 0.001220081 -0.002192032 0.000452558 76 8 0.002295806 -0.004614178 -0.001289588 77 1 0.001608157 0.003795862 0.000910339 78 8 -0.000191581 0.001634631 -0.000137711 79 1 0.000030753 -0.000030537 -0.000713766 80 8 -0.000005583 0.002956254 -0.000153754 81 1 0.001037359 -0.001328400 0.000572800 82 6 0.001674654 -0.011602051 0.001042805 83 8 0.000032108 0.006494599 0.001994884 84 8 -0.001644972 0.003990639 -0.003976329 85 1 0.001439771 -0.001179242 -0.002535440 86 6 0.000460291 -0.002862472 -0.000055544 87 1 0.001120146 0.000234639 -0.001059636 88 1 0.000493331 0.000302445 0.001988497 89 1 -0.001474704 0.000220515 -0.000467175 ------------------------------------------------------------------- Cartesian Forces: Max 0.013596510 RMS 0.002997533 Leave Link 716 at Thu Mar 27 05:39:43 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 0.015353454 RMS 0.002570630 Search for a local minimum. Step number 4 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25706D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00301 0.00309 0.00311 0.00488 0.00499 Eigenvalues --- 0.00522 0.00527 0.00528 0.00547 0.00690 Eigenvalues --- 0.00904 0.00968 0.01022 0.01058 0.01083 Eigenvalues --- 0.01269 0.01275 0.01282 0.01301 0.01303 Eigenvalues --- 0.01324 0.01342 0.01363 0.01425 0.01431 Eigenvalues --- 0.01453 0.01475 0.01496 0.01509 0.01534 Eigenvalues --- 0.01542 0.01544 0.01551 0.01560 0.01610 Eigenvalues --- 0.01615 0.01808 0.01846 0.02072 0.02153 Eigenvalues --- 0.02167 0.02230 0.02311 0.02329 0.02971 Eigenvalues --- 0.03003 0.03117 0.03365 0.03442 0.03640 Eigenvalues --- 0.04188 0.04242 0.04284 0.04405 0.04452 Eigenvalues --- 0.04524 0.04563 0.04689 0.04752 0.04784 Eigenvalues --- 0.04833 0.04870 0.04959 0.04975 0.05029 Eigenvalues --- 0.05033 0.05071 0.05219 0.05305 0.05470 Eigenvalues --- 0.05547 0.05584 0.05902 0.05908 0.05986 Eigenvalues --- 0.06228 0.06332 0.06439 0.06452 0.06479 Eigenvalues --- 0.06652 0.06655 0.06838 0.06930 0.06951 Eigenvalues --- 0.07021 0.07052 0.07145 0.07298 0.07641 Eigenvalues --- 0.07930 0.08166 0.08200 0.08565 0.09391 Eigenvalues --- 0.09490 0.09634 0.09716 0.10191 0.10217 Eigenvalues --- 0.10220 0.10711 0.10727 0.10739 0.10782 Eigenvalues --- 0.10975 0.11318 0.12299 0.12536 0.12942 Eigenvalues --- 0.13086 0.14366 0.15063 0.15829 0.15895 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16108 0.16520 Eigenvalues --- 0.16727 0.16857 0.17395 0.17448 0.17477 Eigenvalues --- 0.17736 0.18782 0.19230 0.19419 0.19449 Eigenvalues --- 0.19722 0.19803 0.20031 0.20090 0.20325 Eigenvalues --- 0.20831 0.21428 0.22170 0.23563 0.24291 Eigenvalues --- 0.24916 0.24977 0.24992 0.24995 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25890 0.26029 0.26131 Eigenvalues --- 0.26512 0.26833 0.26963 0.27232 0.27527 Eigenvalues --- 0.27572 0.27750 0.27834 0.27945 0.28243 Eigenvalues --- 0.28245 0.28345 0.30289 0.30315 0.30366 Eigenvalues --- 0.30524 0.30535 0.30548 0.30635 0.30638 Eigenvalues --- 0.30668 0.30727 0.30765 0.30850 0.30916 Eigenvalues --- 0.31013 0.31084 0.31129 0.31176 0.31248 Eigenvalues --- 0.31312 0.31509 0.31623 0.31764 0.31782 Eigenvalues --- 0.31799 0.31876 0.31918 0.31930 0.31938 Eigenvalues --- 0.31942 0.32295 0.33492 0.33972 0.35192 Eigenvalues --- 0.37785 0.38586 0.38917 0.39285 0.40158 Eigenvalues --- 0.40683 0.40782 0.40841 0.41029 0.41085 Eigenvalues --- 0.41296 0.41427 0.41711 0.42461 0.42769 Eigenvalues --- 0.42987 0.43267 0.43405 0.43674 0.43770 Eigenvalues --- 0.44022 0.44565 0.44646 0.46763 0.47242 Eigenvalues --- 0.50813 0.51377 0.52035 0.52299 0.52745 Eigenvalues --- 0.53157 0.53184 0.53312 0.53545 0.53617 Eigenvalues --- 0.54063 0.54119 0.54140 0.54182 0.54261 Eigenvalues --- 0.54846 0.69740 0.87120 0.89418 0.89933 Eigenvalues --- 0.90270 RFO step: Lambda=-1.80204294D-02 EMin= 3.00773163D-03 Quartic linear search produced a step of -0.07360. Iteration 1 RMS(Cart)= 0.23523834 RMS(Int)= 0.00541072 Iteration 2 RMS(Cart)= 0.02220923 RMS(Int)= 0.00015253 Iteration 3 RMS(Cart)= 0.00009976 RMS(Int)= 0.00014958 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014958 ITry= 1 IFail=0 DXMaxC= 9.64D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52780 0.00157 0.00026 0.00183 0.00210 2.52990 R2 2.60076 -0.00304 0.00040 -0.01109 -0.01066 2.59011 R3 2.80698 0.00489 -0.00061 0.02207 0.02146 2.82845 R4 2.89234 -0.00063 0.00037 -0.00789 -0.00753 2.88481 R5 2.07202 -0.00157 0.00143 -0.01950 -0.01807 2.05395 R6 2.73364 -0.00085 -0.00031 -0.00192 -0.00221 2.73143 R7 2.65537 -0.00815 0.00075 -0.03133 -0.03057 2.62479 R8 2.92812 -0.00053 -0.00018 -0.00149 -0.00170 2.92642 R9 2.07405 -0.00242 0.00167 -0.02557 -0.02390 2.05015 R10 2.68104 -0.00002 -0.00042 0.00393 0.00351 2.68455 R11 2.83184 0.00041 -0.00029 0.00538 0.00508 2.83692 R12 2.08959 -0.00272 0.00137 -0.02372 -0.02235 2.06724 R13 2.70025 0.00049 -0.00047 0.00590 0.00543 2.70568 R14 2.05059 -0.00117 0.00085 -0.01241 -0.01156 2.03903 R15 2.70962 -0.00041 -0.00001 -0.00285 -0.00286 2.70676 R16 1.83493 0.00022 -0.00022 0.00263 0.00241 1.83734 R17 1.83445 0.00070 -0.00025 0.00408 0.00383 1.83828 R18 2.55474 -0.00442 0.00076 -0.01794 -0.01718 2.53756 R19 2.29902 -0.00535 0.00092 -0.01743 -0.01650 2.28252 R20 2.71155 0.00181 -0.00027 0.00772 0.00745 2.71900 R21 2.07024 -0.00149 0.00110 -0.01618 -0.01508 2.05515 R22 2.06969 -0.00146 0.00112 -0.01624 -0.01512 2.05457 R23 2.06508 -0.00193 0.00135 -0.02039 -0.01904 2.04604 R24 2.90851 -0.00040 0.00012 -0.00583 -0.00572 2.90279 R25 2.08530 -0.00292 0.00148 -0.02533 -0.02385 2.06145 R26 2.71006 -0.00659 -0.00088 -0.00226 -0.00318 2.70688 R27 2.88699 0.00305 -0.00110 0.03030 0.02920 2.91619 R28 2.93148 0.00074 -0.00008 -0.00936 -0.00939 2.92209 R29 2.07690 -0.00304 0.00184 -0.02976 -0.02792 2.04898 R30 2.71687 -0.00284 -0.00047 -0.00266 -0.00318 2.71370 R31 2.66659 -0.01160 0.00001 -0.03386 -0.03384 2.63275 R32 2.93970 0.00126 -0.00046 0.00818 0.00778 2.94747 R33 2.07514 -0.00268 0.00164 -0.02646 -0.02483 2.05031 R34 2.68446 0.00132 -0.00064 0.01329 0.01265 2.69711 R35 2.89816 0.00023 0.00053 -0.00079 -0.00027 2.89789 R36 2.08312 -0.00247 0.00148 -0.02401 -0.02253 2.06059 R37 2.66456 0.00020 -0.00021 0.00255 0.00234 2.66690 R38 2.07251 -0.00217 0.00145 -0.02232 -0.02087 2.05164 R39 2.71720 -0.00349 -0.00045 -0.00389 -0.00433 2.71287 R40 1.83330 0.00057 -0.00022 0.00360 0.00338 1.83668 R41 1.84015 0.00096 -0.00020 0.00413 0.00393 1.84408 R42 2.53515 -0.00281 0.00086 -0.01835 -0.01749 2.51766 R43 2.29865 -0.00810 0.00099 -0.02081 -0.01982 2.27883 R44 1.86024 -0.00096 -0.00049 0.00463 0.00414 1.86438 R45 2.91612 -0.00748 -0.00032 -0.01462 -0.01506 2.90107 R46 2.08522 -0.00308 0.00160 -0.02706 -0.02546 2.05976 R47 2.69533 -0.00082 0.00002 -0.00123 -0.00123 2.69410 R48 2.85893 0.00552 -0.00028 0.01680 0.01652 2.87545 R49 2.91720 0.00195 -0.00003 0.00512 0.00514 2.92234 R50 2.07271 -0.00206 0.00149 -0.02252 -0.02103 2.05168 R51 2.69215 -0.00242 -0.00025 -0.00613 -0.00640 2.68575 R52 2.67947 -0.00529 0.00035 -0.01961 -0.01926 2.66021 R53 2.89792 0.00043 0.00041 -0.00429 -0.00377 2.89415 R54 2.08165 -0.00215 0.00135 -0.02134 -0.01999 2.06166 R55 2.67480 0.00076 -0.00010 0.00283 0.00273 2.67753 R56 2.97898 0.00348 -0.00093 0.00875 0.00781 2.98679 R57 2.08094 -0.00189 0.00137 -0.01950 -0.01813 2.06282 R58 2.66815 -0.00157 0.00008 -0.00296 -0.00288 2.66527 R59 2.06773 -0.00162 0.00146 -0.02009 -0.01864 2.04910 R60 2.70046 -0.00192 0.00004 -0.00729 -0.00725 2.69321 R61 1.84333 0.00028 -0.00023 0.00302 0.00279 1.84612 R62 1.82992 0.00016 -0.00018 0.00608 0.00590 1.83582 R63 2.54061 -0.00572 0.00110 -0.02704 -0.02594 2.51467 R64 2.30476 -0.00333 0.00092 -0.01561 -0.01469 2.29007 R65 2.71864 0.00064 -0.00042 0.00705 0.00663 2.72527 R66 2.06417 -0.00186 0.00136 -0.02013 -0.01877 2.04539 R67 2.06995 -0.00153 0.00111 -0.01634 -0.01523 2.05471 R68 2.06836 -0.00104 0.00121 -0.01574 -0.01453 2.05383 R69 2.93882 -0.00077 -0.00038 0.00074 0.00037 2.93919 R70 2.07455 -0.00301 0.00174 -0.02874 -0.02700 2.04755 R71 2.68834 -0.00059 -0.00037 0.00225 0.00191 2.69025 R72 2.88515 0.00289 -0.00056 0.01557 0.01502 2.90017 R73 2.93112 0.00060 -0.00033 0.00584 0.00553 2.93665 R74 2.06967 -0.00247 0.00169 -0.02607 -0.02438 2.04529 R75 2.73492 -0.00013 -0.00047 0.00258 0.00209 2.73702 R76 2.61600 -0.00351 0.00045 -0.01405 -0.01360 2.60240 R77 2.91647 -0.00093 -0.00009 -0.00309 -0.00317 2.91330 R78 2.08425 -0.00228 0.00120 -0.02011 -0.01892 2.06533 R79 2.68710 0.00146 -0.00033 0.00721 0.00688 2.69397 R80 2.89650 -0.00154 0.00045 -0.01263 -0.01222 2.88428 R81 2.07801 -0.00265 0.00162 -0.02620 -0.02458 2.05344 R82 2.67406 0.00165 -0.00051 0.00948 0.00897 2.68303 R83 2.07753 -0.00166 0.00125 -0.01841 -0.01716 2.06037 R84 1.83629 0.00151 -0.00018 0.00525 0.00506 1.84136 R85 1.83408 0.00028 -0.00022 0.00282 0.00260 1.83668 R86 1.84467 0.00158 -0.00031 0.00673 0.00642 1.85109 R87 2.55596 -0.00477 0.00081 -0.01943 -0.01863 2.53733 R88 2.30202 -0.00515 0.00080 -0.01573 -0.01493 2.28709 R89 2.71341 0.00218 -0.00041 0.01009 0.00969 2.72309 R90 2.06926 -0.00155 0.00114 -0.01681 -0.01567 2.05359 R91 2.06517 -0.00192 0.00134 -0.02020 -0.01887 2.04630 R92 2.07074 -0.00155 0.00111 -0.01647 -0.01536 2.05538 A1 2.15992 -0.00018 0.00035 -0.00437 -0.00409 2.15583 A2 2.13303 -0.00176 0.00058 -0.01292 -0.01234 2.12069 A3 1.98977 0.00195 -0.00094 0.01767 0.01673 2.00649 A4 1.93251 -0.00046 0.00021 -0.00456 -0.00444 1.92808 A5 1.94378 -0.00042 0.00075 -0.01207 -0.01160 1.93219 A6 1.90299 0.00215 -0.00059 0.02433 0.02379 1.92678 A7 1.91608 -0.00035 0.00025 -0.00944 -0.00925 1.90683 A8 1.95363 -0.00146 0.00111 -0.01961 -0.01840 1.93523 A9 1.81192 0.00059 -0.00185 0.02263 0.02078 1.83270 A10 1.92425 0.00027 -0.00014 -0.00575 -0.00612 1.91813 A11 1.87306 -0.00033 0.00039 -0.00516 -0.00484 1.86822 A12 1.95251 -0.00023 0.00030 -0.00045 -0.00004 1.95247 A13 1.90906 -0.00099 0.00064 -0.01270 -0.01210 1.89696 A14 1.94990 0.00039 -0.00056 0.00809 0.00760 1.95751 A15 1.85168 0.00084 -0.00059 0.01577 0.01518 1.86686 A16 1.96035 -0.00089 0.00021 -0.01109 -0.01107 1.94927 A17 1.86239 -0.00066 0.00050 -0.01126 -0.01073 1.85166 A18 1.95198 0.00055 -0.00051 0.00785 0.00737 1.95935 A19 1.89464 0.00031 0.00002 0.00224 0.00216 1.89680 A20 1.86527 0.00028 0.00009 0.00236 0.00255 1.86782 A21 1.92926 0.00042 -0.00032 0.01023 0.00989 1.93915 A22 2.13397 -0.00023 0.00001 -0.00019 -0.00029 2.13367 A23 2.08516 -0.00188 0.00084 -0.01989 -0.01900 2.06617 A24 2.06402 0.00211 -0.00085 0.02010 0.01931 2.08333 A25 2.03301 0.00091 -0.00084 0.00486 0.00400 2.03702 A26 2.05459 0.00052 -0.00083 0.00471 0.00388 2.05847 A27 1.88871 -0.00070 -0.00029 -0.00321 -0.00349 1.88521 A28 1.87813 0.00028 -0.00038 0.00468 0.00430 1.88243 A29 1.95225 0.00020 0.00071 -0.00419 -0.00348 1.94877 A30 2.17044 -0.00269 0.00135 -0.02417 -0.02283 2.14761 A31 2.16042 0.00250 -0.00205 0.02838 0.02633 2.18675 A32 2.01311 -0.00074 0.00050 -0.00824 -0.00774 2.00537 A33 1.92906 0.00006 -0.00029 0.00245 0.00214 1.93121 A34 1.92743 0.00006 -0.00023 0.00192 0.00168 1.92910 A35 1.83071 0.00149 -0.00083 0.01730 0.01643 1.84714 A36 1.90518 -0.00047 0.00049 -0.00780 -0.00732 1.89785 A37 1.93586 -0.00054 0.00039 -0.00647 -0.00612 1.92974 A38 1.93501 -0.00054 0.00040 -0.00654 -0.00618 1.92883 A39 1.89461 -0.00108 0.00051 -0.00582 -0.00528 1.88934 A40 1.97024 0.00135 0.00015 -0.00758 -0.00754 1.96270 A41 1.96021 0.00564 0.00117 -0.00549 -0.00429 1.95593 A42 1.83439 0.00116 0.00000 -0.00529 -0.00540 1.82899 A43 1.86319 -0.00063 0.00022 0.00719 0.00739 1.87058 A44 1.93315 -0.00675 -0.00207 0.01725 0.01524 1.94839 A45 1.89987 -0.00324 -0.00020 0.00709 0.00702 1.90688 A46 1.90026 0.00130 0.00051 0.00405 0.00433 1.90459 A47 2.01810 0.01535 0.00329 -0.02522 -0.02197 1.99614 A48 1.93565 0.00177 0.00072 -0.00913 -0.00839 1.92726 A49 1.80616 -0.00258 -0.00078 0.02862 0.02796 1.83411 A50 1.90237 -0.01282 -0.00359 -0.00487 -0.00854 1.89382 A51 1.94664 -0.00136 -0.00084 -0.00533 -0.00613 1.94051 A52 1.88867 -0.00023 0.00007 0.00188 0.00186 1.89053 A53 1.96394 0.00242 0.00058 -0.00790 -0.00729 1.95665 A54 1.89836 0.00030 0.00057 -0.01078 -0.01023 1.88813 A55 1.93945 -0.00115 -0.00022 0.01760 0.01735 1.95680 A56 1.82077 0.00010 -0.00008 0.00445 0.00442 1.82519 A57 1.94366 -0.00137 0.00018 -0.01122 -0.01114 1.93253 A58 1.88413 -0.00072 0.00072 -0.01638 -0.01574 1.86839 A59 1.97377 0.00101 -0.00080 0.01375 0.01299 1.98676 A60 1.89257 -0.00021 -0.00013 -0.00104 -0.00140 1.89117 A61 1.93800 0.00113 0.00024 0.00569 0.00597 1.94397 A62 1.82543 0.00015 -0.00019 0.00916 0.00903 1.83446 A63 1.92391 0.00005 -0.00027 -0.00461 -0.00480 1.91910 A64 1.86914 -0.00058 0.00046 -0.00966 -0.00918 1.85996 A65 1.93452 -0.00009 0.00022 -0.00467 -0.00447 1.93005 A66 1.91039 0.00010 -0.00053 0.01458 0.01394 1.92433 A67 1.91600 0.00042 -0.00002 0.00321 0.00313 1.91912 A68 1.90922 0.00009 0.00015 0.00121 0.00131 1.91053 A69 2.02318 -0.00057 -0.00046 -0.01316 -0.01385 2.00933 A70 2.14541 -0.00950 -0.00113 -0.04682 -0.04795 2.09746 A71 1.89580 0.00054 -0.00027 0.00462 0.00435 1.90015 A72 1.89377 0.00006 0.00000 -0.00058 -0.00058 1.89319 A73 2.02402 -0.00672 0.00063 -0.00877 -0.00818 2.01583 A74 2.14257 0.00077 0.00190 -0.02971 -0.02786 2.11471 A75 2.11599 0.00595 -0.00254 0.03906 0.03648 2.15247 A76 1.94348 -0.00277 -0.00141 0.01656 0.01515 1.95863 A77 1.88152 0.00164 0.00005 0.00117 0.00098 1.88250 A78 1.91844 0.00080 0.00051 -0.01459 -0.01383 1.90461 A79 1.98208 -0.01114 -0.00059 -0.04360 -0.04397 1.93811 A80 1.91557 -0.00138 0.00003 0.01362 0.01345 1.92902 A81 1.86494 0.00295 0.00103 -0.00415 -0.00396 1.86097 A82 1.89997 0.00722 -0.00100 0.04868 0.04741 1.94738 A83 1.94164 -0.00060 0.00027 -0.00334 -0.00303 1.93860 A84 1.98904 -0.00030 0.00045 -0.00254 -0.00241 1.98662 A85 1.85534 0.00139 -0.00001 0.01265 0.01244 1.86777 A86 1.84813 -0.00041 0.00001 -0.00982 -0.00972 1.83841 A87 1.94952 -0.00178 0.00118 -0.02634 -0.02504 1.92447 A88 1.88120 0.00168 -0.00193 0.02919 0.02717 1.90837 A89 1.94391 0.00030 -0.00002 0.00013 0.00029 1.94420 A90 1.87624 -0.00041 0.00010 -0.00192 -0.00187 1.87437 A91 1.95098 0.00022 -0.00004 0.00287 0.00269 1.95367 A92 1.87779 -0.00104 0.00078 -0.01612 -0.01540 1.86239 A93 1.88511 0.00050 -0.00061 0.00843 0.00774 1.89285 A94 1.92881 0.00038 -0.00017 0.00583 0.00572 1.93454 A95 1.97858 -0.00425 -0.00010 -0.02024 -0.02045 1.95813 A96 1.86994 0.00023 0.00053 -0.01360 -0.01336 1.85658 A97 1.82555 0.00029 -0.00042 0.02481 0.02447 1.85002 A98 1.89188 0.00077 -0.00006 0.00163 0.00138 1.89326 A99 1.97132 0.00265 0.00043 -0.00704 -0.00649 1.96483 A100 1.92364 0.00020 -0.00039 0.01508 0.01474 1.93837 A101 1.87196 -0.01020 -0.00082 -0.02547 -0.02664 1.84533 A102 1.94594 0.01074 0.00054 0.02056 0.02137 1.96732 A103 1.92647 -0.00172 -0.00013 -0.00572 -0.00633 1.92014 A104 1.89363 0.00175 0.00039 0.02055 0.02082 1.91444 A105 1.89790 -0.00118 -0.00066 -0.01329 -0.01405 1.88385 A106 1.92624 0.00013 0.00061 0.00226 0.00300 1.92924 A107 1.98576 -0.00158 -0.00027 0.00152 0.00112 1.98688 A108 2.08498 -0.00052 -0.00110 0.00356 0.00246 2.08744 A109 1.86103 -0.00012 0.00023 -0.00286 -0.00264 1.85840 A110 1.85501 -0.00235 0.00037 -0.01611 -0.01574 1.83927 A111 1.97283 0.00297 -0.00003 0.02472 0.02399 1.99682 A112 2.15786 -0.00522 0.00204 -0.04851 -0.04716 2.11071 A113 2.15060 0.00240 -0.00196 0.02772 0.02506 2.17565 A114 2.03281 -0.00461 0.00054 -0.02951 -0.02897 2.00384 A115 1.82833 0.00147 -0.00077 0.01734 0.01656 1.84489 A116 1.92690 0.00008 -0.00022 0.00067 0.00043 1.92732 A117 1.93062 -0.00077 -0.00016 -0.00584 -0.00600 1.92462 A118 1.93511 -0.00037 0.00040 -0.00491 -0.00454 1.93057 A119 1.93308 -0.00012 0.00029 -0.00024 0.00005 1.93313 A120 1.90893 -0.00024 0.00040 -0.00626 -0.00588 1.90305 A121 1.90164 -0.00066 0.00037 -0.01140 -0.01104 1.89061 A122 1.95836 0.00034 0.00026 0.00166 0.00194 1.96031 A123 1.95672 -0.00081 -0.00043 -0.00264 -0.00312 1.95359 A124 1.83678 0.00020 -0.00042 0.00750 0.00707 1.84385 A125 1.88812 0.00026 0.00048 -0.00254 -0.00214 1.88598 A126 1.91700 0.00071 -0.00023 0.00760 0.00738 1.92438 A127 1.94775 -0.00032 -0.00005 -0.00490 -0.00500 1.94275 A128 1.89972 0.00052 0.00051 0.00219 0.00265 1.90237 A129 1.96781 -0.00127 0.00080 -0.01096 -0.01033 1.95748 A130 1.91208 -0.00100 0.00054 -0.01751 -0.01701 1.89508 A131 1.86407 0.00020 0.00042 -0.00254 -0.00212 1.86195 A132 1.87033 0.00194 -0.00232 0.03471 0.03245 1.90278 A133 1.94536 -0.00001 -0.00046 0.00523 0.00479 1.95015 A134 1.90090 -0.00009 0.00012 -0.00514 -0.00506 1.89585 A135 1.87587 0.00060 -0.00021 0.00869 0.00850 1.88437 A136 1.89982 -0.00043 0.00053 -0.00831 -0.00776 1.89206 A137 1.92006 -0.00032 0.00023 -0.00630 -0.00614 1.91392 A138 1.92177 0.00026 -0.00023 0.00617 0.00592 1.92769 A139 1.92766 -0.00018 -0.00019 0.00032 0.00008 1.92774 A140 1.88076 -0.00087 0.00075 -0.01694 -0.01619 1.86457 A141 1.95642 -0.00021 -0.00028 -0.00110 -0.00137 1.95505 A142 1.89612 0.00007 0.00000 -0.00257 -0.00267 1.89345 A143 1.96360 0.00040 0.00020 0.00192 0.00215 1.96574 A144 1.83421 0.00078 -0.00045 0.01808 0.01763 1.85183 A145 1.90699 0.00061 -0.00065 0.01338 0.01284 1.91983 A146 1.89780 -0.00101 0.00050 -0.01546 -0.01508 1.88273 A147 1.93112 -0.00059 0.00043 -0.01438 -0.01407 1.91704 A148 1.88805 0.00093 -0.00022 0.01086 0.01060 1.89865 A149 1.92669 0.00011 -0.00021 0.00654 0.00633 1.93302 A150 1.91243 -0.00003 0.00015 -0.00068 -0.00067 1.91175 A151 2.02195 -0.00077 -0.00061 -0.00264 -0.00327 2.01868 A152 1.85666 0.00019 0.00077 -0.00461 -0.00384 1.85282 A153 1.86234 -0.00019 -0.00007 -0.00032 -0.00039 1.86195 A154 1.90286 -0.00098 -0.00005 -0.00787 -0.00793 1.89493 A155 1.92940 0.00018 0.00071 -0.00507 -0.00437 1.92503 A156 2.21217 -0.00321 0.00130 -0.02582 -0.02453 2.18763 A157 2.14161 0.00304 -0.00201 0.03090 0.02889 2.17050 A158 2.02477 -0.00126 0.00049 -0.01042 -0.00993 2.01483 A159 1.92647 -0.00009 -0.00018 0.00056 0.00036 1.92683 A160 1.83508 0.00124 -0.00078 0.01508 0.01427 1.84935 A161 1.93047 -0.00004 -0.00035 0.00225 0.00187 1.93235 A162 1.93456 -0.00037 0.00038 -0.00511 -0.00476 1.92980 A163 1.90505 -0.00028 0.00046 -0.00617 -0.00571 1.89934 A164 1.93172 -0.00042 0.00043 -0.00596 -0.00556 1.92616 D1 -0.03533 -0.00027 0.00012 -0.01006 -0.00987 -0.04519 D2 3.09780 -0.00022 0.00009 -0.00770 -0.00753 3.09027 D3 3.07148 0.00024 -0.00013 0.00433 0.00412 3.07560 D4 -0.07858 0.00028 -0.00017 0.00669 0.00646 -0.07212 D5 -0.30287 0.00064 -0.00031 0.01269 0.01230 -0.29057 D6 2.87093 0.00024 -0.00010 -0.00011 -0.00036 2.87058 D7 -3.04366 -0.00047 0.00023 -0.01623 -0.01599 -3.05965 D8 0.08522 -0.00044 0.00024 -0.01459 -0.01436 0.07086 D9 0.06627 -0.00004 0.00002 -0.00348 -0.00346 0.06282 D10 -3.08803 -0.00001 0.00003 -0.00184 -0.00182 -3.08986 D11 1.16796 -0.00184 0.00124 -0.05805 -0.05679 1.11117 D12 -0.90984 -0.00061 0.00032 -0.03645 -0.03611 -0.94595 D13 -2.93406 -0.00130 0.00062 -0.05214 -0.05151 -2.98557 D14 -0.96930 -0.00079 0.00023 -0.03434 -0.03411 -1.00342 D15 -3.04710 0.00045 -0.00069 -0.01273 -0.01343 -3.06053 D16 1.21186 -0.00024 -0.00038 -0.02843 -0.02882 1.18303 D17 -2.95844 -0.00252 0.00239 -0.06915 -0.06676 -3.02520 D18 1.24694 -0.00128 0.00146 -0.04755 -0.04607 1.20087 D19 -0.77728 -0.00197 0.00177 -0.06324 -0.06147 -0.83875 D20 0.80912 -0.00016 0.00016 0.00978 0.00988 0.81900 D21 -1.33758 0.00095 -0.00082 0.03043 0.02948 -1.30810 D22 2.85438 0.00250 -0.00122 0.04542 0.04414 2.89851 D23 -2.65027 0.00059 -0.00060 0.01162 0.01130 -2.63898 D24 -0.50609 0.00054 0.00001 0.00976 0.00975 -0.49633 D25 1.55942 -0.00025 -0.00025 0.00218 0.00166 1.56108 D26 0.64127 0.00119 -0.00095 0.03769 0.03671 0.67798 D27 2.71543 0.00065 -0.00048 0.02697 0.02653 2.74196 D28 -1.45605 0.00107 -0.00086 0.03688 0.03604 -1.42002 D29 2.69700 0.00035 -0.00017 0.02035 0.02018 2.71719 D30 -1.51203 -0.00019 0.00030 0.00963 0.01000 -1.50203 D31 0.59968 0.00023 -0.00007 0.01954 0.01951 0.61919 D32 -1.54137 0.00100 -0.00083 0.03665 0.03580 -1.50558 D33 0.53278 0.00046 -0.00036 0.02594 0.02561 0.55840 D34 2.64449 0.00088 -0.00074 0.03585 0.03512 2.67961 D35 -0.82594 -0.00024 0.00023 -0.00053 -0.00023 -0.82617 D36 1.34094 0.00024 -0.00015 -0.00231 -0.00257 1.33837 D37 -2.86312 -0.00022 -0.00005 -0.00349 -0.00350 -2.86662 D38 -0.16097 -0.00069 0.00048 -0.01602 -0.01547 -0.17644 D39 2.98899 -0.00071 0.00050 -0.01817 -0.01765 2.97134 D40 -2.21608 0.00045 -0.00029 0.00305 0.00285 -2.21323 D41 0.93388 0.00043 -0.00026 0.00090 0.00067 0.93454 D42 1.98591 -0.00037 0.00003 -0.01156 -0.01148 1.97443 D43 -1.14731 -0.00039 0.00006 -0.01371 -0.01367 -1.16098 D44 -1.12312 -0.00040 0.00010 -0.01061 -0.01060 -1.13372 D45 3.00799 0.00018 0.00010 -0.00330 -0.00314 3.00485 D46 0.94934 -0.00059 0.00019 -0.01291 -0.01269 0.93665 D47 2.07325 0.00216 -0.00081 0.05279 0.05201 2.12526 D48 -2.13306 0.00196 -0.00133 0.06204 0.06068 -2.07239 D49 -0.05165 0.00166 -0.00074 0.05498 0.05426 0.00261 D50 -3.13613 -0.00017 0.00011 -0.00364 -0.00352 -3.13965 D51 0.01810 -0.00015 0.00007 -0.00482 -0.00478 0.01332 D52 -1.06550 0.00025 -0.00014 0.00321 0.00310 -1.06241 D53 1.04450 -0.00026 0.00014 -0.00369 -0.00358 1.04093 D54 3.13017 -0.00001 0.00002 -0.00044 -0.00043 3.12974 D55 -2.85208 -0.00043 -0.00034 0.00017 -0.00017 -2.85225 D56 1.37957 0.00018 -0.00042 0.00591 0.00554 1.38511 D57 -0.71624 -0.00024 -0.00026 -0.00660 -0.00686 -0.72310 D58 1.40471 -0.00196 -0.00075 0.01477 0.01403 1.41874 D59 -0.64683 -0.00134 -0.00083 0.02052 0.01974 -0.62709 D60 -2.74264 -0.00177 -0.00067 0.00801 0.00735 -2.73529 D61 -0.79608 0.00147 0.00098 0.00204 0.00302 -0.79305 D62 -2.84762 0.00208 0.00090 0.00778 0.00874 -2.83888 D63 1.33976 0.00166 0.00106 -0.00472 -0.00366 1.33610 D64 -0.43656 0.00093 0.00092 -0.03501 -0.03398 -0.47054 D65 -2.49852 0.00079 0.00023 -0.02065 -0.02039 -2.51892 D66 1.77865 0.00409 0.00094 -0.03436 -0.03337 1.74528 D67 2.62750 -0.00182 -0.00022 -0.07709 -0.07726 2.55025 D68 -0.55126 -0.00178 -0.00035 -0.05888 -0.05935 -0.61061 D69 -1.58113 -0.00032 0.00123 -0.08277 -0.08148 -1.66261 D70 1.52329 -0.00027 0.00110 -0.06456 -0.06357 1.45972 D71 0.40677 -0.00265 0.00033 -0.07649 -0.07601 0.33076 D72 -2.77200 -0.00261 0.00020 -0.05828 -0.05810 -2.83010 D73 1.42819 -0.00064 -0.00009 -0.00972 -0.00977 1.41842 D74 -0.65924 -0.00004 -0.00033 0.00558 0.00528 -0.65397 D75 -2.66172 -0.00136 -0.00060 0.00339 0.00282 -2.65890 D76 -0.68388 -0.00163 -0.00115 -0.00534 -0.00644 -0.69032 D77 -2.77132 -0.00103 -0.00139 0.00995 0.00861 -2.76271 D78 1.50939 -0.00235 -0.00166 0.00777 0.00615 1.51554 D79 -2.83179 0.00323 0.00083 0.01605 0.01687 -2.81492 D80 1.36396 0.00383 0.00059 0.03135 0.03192 1.39587 D81 -0.63852 0.00251 0.00032 0.02916 0.02946 -0.60906 D82 1.14300 0.00095 0.00062 0.03077 0.03142 1.17441 D83 -0.94701 0.00303 0.00009 0.02504 0.02518 -0.92183 D84 -2.92442 0.01240 0.00263 -0.00160 0.00105 -2.92337 D85 1.31469 0.00530 0.00018 0.08710 0.08745 1.40214 D86 -2.89290 0.00782 0.00119 0.10173 0.10291 -2.79000 D87 -0.83211 0.00269 0.00009 0.10383 0.10375 -0.72836 D88 -0.34183 0.00150 0.00041 -0.00410 -0.00375 -0.34559 D89 1.73384 -0.00002 0.00081 -0.02221 -0.02133 1.71251 D90 -2.53851 0.00028 0.00058 -0.01355 -0.01299 -2.55151 D91 1.73986 0.00057 0.00035 -0.01197 -0.01161 1.72825 D92 -2.46765 -0.00094 0.00075 -0.03007 -0.02919 -2.49684 D93 -0.45682 -0.00064 0.00052 -0.02141 -0.02085 -0.47767 D94 -2.54858 0.00024 0.00046 -0.00320 -0.00279 -2.55137 D95 -0.47290 -0.00127 0.00086 -0.02130 -0.02037 -0.49327 D96 1.53793 -0.00098 0.00063 -0.01264 -0.01203 1.52590 D97 -1.25639 0.00088 0.00023 0.01349 0.01369 -1.24269 D98 0.94078 0.00004 -0.00061 0.01418 0.01353 0.95431 D99 2.98351 -0.00011 -0.00009 0.01253 0.01250 2.99601 D100 -1.06504 -0.00074 0.00073 0.00371 0.00447 -1.06057 D101 1.02055 -0.00096 0.00037 0.00066 0.00102 1.02157 D102 3.12050 -0.00033 0.00010 0.01429 0.01441 3.13491 D103 -3.13567 0.00109 -0.00018 0.03112 0.03096 -3.10471 D104 -1.05008 0.00087 -0.00054 0.02807 0.02752 -1.02256 D105 1.04987 0.00150 -0.00081 0.04170 0.04091 1.09077 D106 1.15129 0.00042 -0.00001 0.01764 0.01765 1.16894 D107 -3.04631 0.00021 -0.00037 0.01459 0.01421 -3.03210 D108 -0.94636 0.00083 -0.00063 0.02823 0.02760 -0.91876 D109 1.37117 0.00129 -0.00103 0.04057 0.03954 1.41071 D110 -0.82854 0.00142 -0.00084 0.04023 0.03935 -0.78920 D111 -2.86638 0.00104 -0.00069 0.03354 0.03290 -2.83349 D112 2.32647 -0.01230 -0.00575 -0.11999 -0.12543 2.20104 D113 -1.88600 -0.01037 -0.00549 -0.09905 -0.10476 -1.99076 D114 0.26151 -0.00392 -0.00441 -0.08584 -0.09034 0.17117 D115 0.00725 -0.00229 0.00054 -0.06036 -0.05956 -0.05231 D116 -3.09778 -0.00221 0.00056 -0.07670 -0.07639 3.10901 D117 -2.98718 0.00733 0.00093 0.04635 0.04696 -2.94021 D118 1.19178 -0.00062 0.00055 0.02492 0.02540 1.21718 D119 -0.90379 -0.00112 -0.00003 0.01791 0.01793 -0.88586 D120 1.20861 0.00755 0.00057 0.03758 0.03810 1.24671 D121 -0.89562 -0.00040 0.00018 0.01615 0.01654 -0.87908 D122 -2.99119 -0.00089 -0.00039 0.00913 0.00906 -2.98213 D123 -0.92452 0.00542 0.00189 0.01590 0.01747 -0.90704 D124 -3.02875 -0.00253 0.00151 -0.00553 -0.00409 -3.03283 D125 1.15887 -0.00302 0.00093 -0.01255 -0.01156 1.14731 D126 1.20691 0.00319 -0.00090 0.01045 0.00947 1.21638 D127 -0.85961 0.00154 -0.00129 0.00957 0.00860 -0.85101 D128 -2.89515 -0.00537 -0.00197 -0.02099 -0.02342 -2.91857 D129 2.26134 0.00030 -0.00014 -0.00073 -0.00097 2.26038 D130 -0.94455 0.00302 0.00083 0.06721 0.06709 -0.87746 D131 -1.94963 -0.00224 0.00026 -0.02752 -0.02682 -1.97645 D132 1.12765 0.00049 0.00123 0.04042 0.04124 1.16890 D133 0.11802 0.00159 0.00033 0.01207 0.01333 0.13135 D134 -3.08788 0.00431 0.00130 0.08001 0.08139 -3.00649 D135 1.45566 -0.00093 0.00053 -0.01079 -0.01021 1.44545 D136 -0.59730 0.00040 -0.00046 0.00983 0.00935 -0.58795 D137 -2.71692 0.00007 -0.00029 0.00211 0.00183 -2.71509 D138 -0.63215 0.00026 0.00000 0.00619 0.00622 -0.62594 D139 -2.68512 0.00159 -0.00099 0.02681 0.02578 -2.65933 D140 1.47845 0.00126 -0.00082 0.01909 0.01826 1.49671 D141 -2.70161 -0.00257 0.00214 -0.03685 -0.03468 -2.73629 D142 1.52861 -0.00124 0.00114 -0.01623 -0.01511 1.51349 D143 -0.59101 -0.00157 0.00132 -0.02395 -0.02264 -0.61364 D144 -0.38397 -0.00256 0.00073 -0.03018 -0.02938 -0.41334 D145 -2.52385 -0.00132 0.00010 -0.01742 -0.01730 -2.54115 D146 1.67067 0.00012 -0.00030 0.00365 0.00349 1.67416 D147 -2.51855 0.00130 -0.00124 0.01275 0.01168 -2.50687 D148 -0.39767 0.00041 -0.00021 0.00136 0.00123 -0.39644 D149 1.62551 -0.00006 -0.00072 -0.00753 -0.00850 1.61701 D150 0.85639 0.00166 -0.00039 0.01508 0.01445 0.87084 D151 2.94271 0.00023 -0.00017 -0.00415 -0.00430 2.93841 D152 -1.29843 0.00070 -0.00058 0.01880 0.01814 -1.28029 D153 2.90842 0.00070 0.00019 0.00304 0.00312 2.91154 D154 -1.28844 -0.00073 0.00042 -0.01619 -0.01564 -1.30408 D155 0.75360 -0.00025 0.00000 0.00676 0.00681 0.76041 D156 -1.29234 0.00085 0.00008 0.00567 0.00557 -1.28677 D157 0.79398 -0.00058 0.00030 -0.01356 -0.01318 0.78080 D158 2.83602 -0.00010 -0.00011 0.00939 0.00927 2.84529 D159 1.09898 -0.00090 0.00043 -0.01870 -0.01834 1.08063 D160 -3.03978 -0.00004 -0.00003 -0.01090 -0.01085 -3.05063 D161 -0.98998 -0.00078 0.00045 -0.02209 -0.02164 -1.01162 D162 -2.16649 0.00285 0.00052 -0.01633 -0.01600 -2.18249 D163 -0.10876 -0.00225 0.00007 -0.02266 -0.02270 -0.13146 D164 1.96906 -0.00254 -0.00014 -0.02498 -0.02525 1.94381 D165 2.04297 0.00465 -0.00005 0.01208 0.01196 2.05493 D166 -2.18249 -0.00045 -0.00050 0.00575 0.00526 -2.17723 D167 -0.10467 -0.00074 -0.00070 0.00343 0.00271 -0.10196 D168 -0.09387 0.00209 0.00021 -0.00361 -0.00346 -0.09733 D169 1.96385 -0.00301 -0.00024 -0.00994 -0.01016 1.95369 D170 -2.24151 -0.00330 -0.00045 -0.01226 -0.01271 -2.25422 D171 3.06045 0.00026 -0.00044 0.04065 0.04007 3.10052 D172 0.90095 0.00374 -0.00029 0.05296 0.05267 0.95362 D173 -1.21803 0.00077 -0.00023 0.04484 0.04475 -1.17328 D174 2.32513 0.00305 -0.00238 0.10969 0.10733 2.43246 D175 -1.90082 0.00394 -0.00273 0.12146 0.11859 -1.78223 D176 0.20034 0.00289 -0.00196 0.10197 0.10014 0.30048 D177 3.13392 0.00089 0.00088 0.02587 0.02798 -3.12129 D178 0.05632 -0.00150 -0.00021 -0.03851 -0.03994 0.01638 D179 3.10290 0.00007 -0.00007 -0.00078 -0.00087 3.10204 D180 -1.09614 0.00051 -0.00014 0.00373 0.00360 -1.09254 D181 1.01926 -0.00025 0.00011 -0.00756 -0.00743 1.01183 D182 -2.67887 0.00029 -0.00022 0.00918 0.00897 -2.66990 D183 1.54097 0.00062 -0.00033 0.01399 0.01365 1.55462 D184 -0.55141 0.00002 -0.00024 0.00424 0.00399 -0.54742 D185 1.57747 0.00025 -0.00008 0.00611 0.00605 1.58352 D186 -0.48588 0.00058 -0.00020 0.01092 0.01073 -0.47515 D187 -2.57826 -0.00001 -0.00011 0.00116 0.00107 -2.57719 D188 -0.58948 -0.00033 0.00035 -0.00322 -0.00283 -0.59231 D189 -2.65283 0.00000 0.00024 0.00159 0.00185 -2.65098 D190 1.53798 -0.00060 0.00033 -0.00816 -0.00781 1.53017 D191 -0.64063 -0.00013 0.00018 -0.00397 -0.00375 -0.64438 D192 -2.70625 0.00036 -0.00015 0.00427 0.00418 -2.70206 D193 1.54824 -0.00039 -0.00037 -0.00044 -0.00077 1.54747 D194 -1.87669 0.00091 -0.00044 0.02424 0.02376 -1.85293 D195 1.26651 0.00078 -0.00045 0.01675 0.01633 1.28284 D196 0.22059 -0.00023 0.00006 0.00677 0.00681 0.22740 D197 -2.91940 -0.00036 0.00006 -0.00072 -0.00062 -2.92002 D198 2.21669 0.00052 -0.00029 0.01825 0.01792 2.23461 D199 -0.92330 0.00039 -0.00030 0.01076 0.01050 -0.91281 D200 1.66003 -0.00085 0.00051 -0.01904 -0.01853 1.64150 D201 -0.43634 -0.00025 0.00006 -0.00861 -0.00857 -0.44491 D202 -2.51800 -0.00086 0.00038 -0.01807 -0.01768 -2.53568 D203 -0.45234 0.00027 -0.00048 0.00450 0.00404 -0.44831 D204 -2.54872 0.00086 -0.00093 0.01493 0.01399 -2.53472 D205 1.65281 0.00026 -0.00060 0.00547 0.00489 1.65770 D206 -2.52515 -0.00171 0.00159 -0.03352 -0.03188 -2.55703 D207 1.66167 -0.00111 0.00113 -0.02309 -0.02192 1.63974 D208 -0.41999 -0.00172 0.00146 -0.03255 -0.03103 -0.45102 D209 1.15591 -0.00069 0.00047 -0.00940 -0.00896 1.14694 D210 -0.97819 0.00001 -0.00014 0.00624 0.00604 -0.97215 D211 -2.99433 -0.00077 0.00035 -0.00058 -0.00001 -2.99434 D212 0.91033 -0.00157 0.00092 -0.05770 -0.05679 0.85354 D213 3.05579 -0.00264 0.00166 -0.07253 -0.07088 2.98491 D214 -1.17953 -0.00273 0.00134 -0.07678 -0.07542 -1.25495 D215 -0.60525 0.00010 -0.00003 0.00427 0.00426 -0.60099 D216 1.46344 -0.00043 0.00031 -0.00879 -0.00845 1.45500 D217 -2.80988 -0.00013 0.00007 0.00232 0.00240 -2.80748 D218 1.49176 -0.00030 0.00018 -0.00428 -0.00410 1.48766 D219 -2.72273 -0.00083 0.00052 -0.01734 -0.01681 -2.73954 D220 -0.71288 -0.00053 0.00028 -0.00623 -0.00596 -0.71883 D221 -2.68429 -0.00044 0.00037 -0.00578 -0.00538 -2.68968 D222 -0.61560 -0.00097 0.00072 -0.01884 -0.01809 -0.63369 D223 1.39426 -0.00066 0.00047 -0.00773 -0.00724 1.38702 D224 -3.04824 0.00045 -0.00009 0.01016 0.01009 -3.03815 D225 -0.92718 0.00063 -0.00064 0.01818 0.01755 -0.90964 D226 1.16669 0.00006 0.00002 0.00779 0.00779 1.17448 D227 -0.96873 -0.00115 0.00094 -0.02619 -0.02520 -0.99393 D228 1.10048 -0.00046 0.00032 -0.01271 -0.01240 1.08807 D229 -3.08140 0.00022 0.00001 0.00140 0.00140 -3.07999 D230 -3.02803 -0.00004 0.00014 -0.00425 -0.00406 -3.03209 D231 -0.95883 0.00066 -0.00048 0.00923 0.00874 -0.95009 D232 1.14249 0.00133 -0.00079 0.02334 0.02254 1.16503 D233 1.23188 -0.00127 0.00057 -0.02593 -0.02531 1.20658 D234 -2.98210 -0.00058 -0.00005 -0.01245 -0.01251 -2.99461 D235 -0.88079 0.00010 -0.00036 0.00166 0.00129 -0.87949 D236 1.28837 0.00057 -0.00072 0.01294 0.01222 1.30059 D237 -0.89662 0.00066 -0.00040 0.01186 0.01150 -0.88512 D238 -2.95677 -0.00012 -0.00023 0.00286 0.00260 -2.95417 D239 -3.12107 -0.00065 0.00033 -0.01997 -0.01974 -3.14081 D240 0.01899 -0.00054 0.00034 -0.01290 -0.01246 0.00653 D241 1.02528 -0.00019 0.00010 -0.00176 -0.00168 1.02360 D242 3.11243 0.00004 0.00000 0.00122 0.00121 3.11365 D243 -1.08487 0.00024 -0.00013 0.00413 0.00402 -1.08085 Item Value Threshold Converged? Maximum Force 0.015353 0.000450 NO RMS Force 0.002571 0.000300 NO Maximum Displacement 0.964359 0.001800 NO RMS Displacement 0.248614 0.001200 NO Predicted change in Energy=-1.229815D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 05:39:43 2014, MaxMem= 1048576000 cpu: 2.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.436478 -0.349309 -0.942772 2 6 0 5.519565 0.687745 0.056660 3 6 0 5.589015 1.771598 -1.016124 4 6 0 7.067211 2.074964 -1.364043 5 6 0 7.899248 0.825619 -1.387386 6 1 0 5.140629 2.665150 -0.594803 7 1 0 7.059409 2.509506 -2.367938 8 1 0 8.907691 0.868533 -1.768782 9 1 0 5.974605 1.036987 0.979873 10 8 0 6.195497 -0.511499 -0.383958 11 8 0 4.202627 0.300801 0.269307 12 8 0 4.827719 1.428204 -2.165306 13 1 0 5.046320 0.512484 -2.408198 14 8 0 7.674566 2.965376 -0.421548 15 1 0 7.221357 3.823619 -0.487206 16 6 0 8.249413 -1.601445 -1.050249 17 8 0 7.559316 -2.677199 -0.638322 18 8 0 9.381501 -1.617732 -1.470999 19 6 0 8.277840 -3.921720 -0.709933 20 1 0 8.565737 -4.139888 -1.735732 21 1 0 9.174716 -3.879999 -0.096789 22 1 0 7.597960 -4.677256 -0.336823 23 6 0 2.721120 0.680305 2.159871 24 6 0 1.426324 -0.298777 0.363832 25 6 0 2.121464 -1.677634 0.445020 26 6 0 3.366395 -1.626814 1.383283 27 6 0 3.846746 -0.182491 1.569853 28 1 0 2.673648 0.492483 3.233406 29 1 0 2.458321 -1.948842 -0.550043 30 1 0 3.051431 -2.011999 2.353561 31 1 0 4.708174 -0.170200 2.230527 32 1 0 1.955398 0.327169 -0.346044 33 8 0 1.429450 0.307074 1.665794 34 8 0 0.113397 -0.343310 -0.100083 35 8 0 1.213769 -2.715989 0.812378 36 1 0 0.973265 -2.606913 1.747743 37 8 0 4.421462 -2.471508 0.977090 38 1 0 4.922891 -2.022117 0.270766 39 6 0 2.987905 2.188653 1.972478 40 8 0 1.906807 2.942416 1.777394 41 8 0 4.106737 2.635612 2.023933 42 6 0 -1.980214 0.429848 0.694674 43 6 0 -3.497258 -0.746023 -0.721738 44 6 0 -3.151584 -1.933978 0.206021 45 6 0 -1.637961 -2.076270 0.391097 46 6 0 -0.953812 -0.707924 0.788194 47 1 0 -2.701822 0.296151 1.500565 48 1 0 -3.494053 -2.844242 -0.288325 49 1 0 -1.493178 -2.785383 1.208275 50 1 0 -0.590198 -0.746572 1.809014 51 1 0 -3.421130 -1.031568 -1.766445 52 8 0 -2.629807 0.369916 -0.572974 53 8 0 -4.815220 -0.355853 -0.417726 54 8 0 -3.748897 -1.798987 1.483741 55 1 0 -4.715031 -1.795386 1.338997 56 8 0 -1.144899 -2.595623 -0.823971 57 1 0 -0.181421 -2.646406 -0.710418 58 6 0 -1.319652 1.781699 0.921583 59 8 0 -1.597061 2.692302 -0.008269 60 8 0 -0.603366 1.971958 1.880394 61 6 0 -0.954389 3.968922 0.184127 62 1 0 -1.245225 4.574221 -0.664734 63 1 0 -1.288401 4.425857 1.112503 64 1 0 0.124938 3.845898 0.217813 65 6 0 -7.107915 -0.483774 -1.250563 66 6 0 -7.259267 1.089619 0.596554 67 6 0 -6.222307 2.074391 -0.011626 68 6 0 -5.741978 1.611224 -1.401392 69 6 0 -5.676936 0.087551 -1.462708 70 1 0 -7.591220 -0.559597 -2.217347 71 1 0 -5.356658 2.124534 0.653675 72 1 0 -6.481466 1.953726 -2.120153 73 1 0 -5.276723 -0.221708 -2.428596 74 1 0 -6.780826 0.362083 1.239365 75 8 0 -7.928424 0.386369 -0.478359 76 8 0 -8.201568 1.736651 1.364608 77 1 0 -8.524469 2.482162 0.826637 78 8 0 -6.841870 3.353719 -0.120090 79 1 0 -6.213631 3.929213 -0.587820 80 8 0 -4.517257 2.225692 -1.773295 81 1 0 -3.792443 1.812589 -1.259952 82 6 0 -7.078920 -1.883593 -0.622089 83 8 0 -7.386601 -2.813101 -1.540883 84 8 0 -6.812032 -2.127011 0.533023 85 1 0 1.080292 2.405389 1.734633 86 6 0 -7.392943 -4.173859 -1.066776 87 1 0 -8.103071 -4.287831 -0.252115 88 1 0 -7.684318 -4.782799 -1.913456 89 1 0 -6.405397 -4.463167 -0.714565 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1237449 0.0229976 0.0209511 Leave Link 202 at Thu Mar 27 05:39:43 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7746.6108740959 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 05:39:43 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.08D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 726 726 726 726 726 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 05:39:45 2014, MaxMem= 1048576000 cpu: 19.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 05:39:46 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= -0.013945 0.005375 -0.007227 Rot= 0.999999 -0.001055 0.000688 -0.000831 Ang= -0.17 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.87757733948 Leave Link 401 at Thu Mar 27 05:39:51 2014, MaxMem= 1048576000 cpu: 43.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.78418408460 DIIS: error= 7.41D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.78418408460 IErMin= 1 ErrMin= 7.41D-03 ErrMax= 7.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.84D-02 BMatP= 9.84D-02 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.41D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.383 Goal= None Shift= 0.000 GapD= 1.383 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.21D-04 MaxDP=3.44D-02 OVMax= 5.06D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 6.20D-04 CP: 9.98D-01 E= -2856.96322410464 Delta-E= -0.179040020037 Rises=F Damp=F DIIS: error= 8.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96322410464 IErMin= 2 ErrMin= 8.12D-04 ErrMax= 8.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-03 BMatP= 9.84D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.12D-03 Coeff-Com: -0.387D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.384D-01 0.104D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.40D-04 MaxDP=1.08D-02 DE=-1.79D-01 OVMax= 1.61D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.33D-04 CP: 9.97D-01 1.07D+00 E= -2856.96223549140 Delta-E= 0.000988613245 Rises=F Damp=F DIIS: error= 1.53D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96322410464 IErMin= 2 ErrMin= 8.12D-04 ErrMax= 1.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-03 BMatP= 2.59D-03 IDIUse=3 WtCom= 2.04D-01 WtEn= 7.96D-01 Coeff-Com: -0.455D-01 0.644D+00 0.402D+00 Coeff-En: 0.000D+00 0.583D+00 0.417D+00 Coeff: -0.927D-02 0.596D+00 0.414D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.07D-05 MaxDP=1.06D-02 DE= 9.89D-04 OVMax= 1.45D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.94D-05 CP: 9.98D-01 1.08D+00 3.91D-01 E= -2856.96602203696 Delta-E= -0.003786545562 Rises=F Damp=F DIIS: error= 7.00D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96602203696 IErMin= 4 ErrMin= 7.00D-04 ErrMax= 7.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-04 BMatP= 2.59D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.00D-03 Coeff-Com: -0.196D-01 0.219D+00 0.253D+00 0.548D+00 Coeff-En: 0.000D+00 0.000D+00 0.416D-01 0.958D+00 Coeff: -0.195D-01 0.218D+00 0.251D+00 0.550D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.37D-05 MaxDP=3.42D-03 DE=-3.79D-03 OVMax= 4.47D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.59D-05 CP: 9.98D-01 1.09D+00 4.81D-01 6.81D-01 E= -2856.96630156228 Delta-E= -0.000279525322 Rises=F Damp=F DIIS: error= 2.21D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96630156228 IErMin= 5 ErrMin= 2.21D-04 ErrMax= 2.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-05 BMatP= 4.21D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03 Coeff-Com: -0.696D-02 0.646D-01 0.116D+00 0.360D+00 0.466D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.765D-01 0.924D+00 Coeff: -0.694D-02 0.645D-01 0.116D+00 0.359D+00 0.467D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.59D-06 MaxDP=1.08D-03 DE=-2.80D-04 OVMax= 1.29D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 4.85D-06 CP: 9.98D-01 1.09D+00 4.90D-01 7.54D-01 6.02D-01 E= -2856.96634274939 Delta-E= -0.000041187115 Rises=F Damp=F DIIS: error= 2.65D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96634274939 IErMin= 6 ErrMin= 2.65D-05 ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-06 BMatP= 5.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.740D-03 0.130D-02 0.222D-01 0.993D-01 0.222D+00 0.656D+00 Coeff: -0.740D-03 0.130D-02 0.222D-01 0.993D-01 0.222D+00 0.656D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=1.71D-04 DE=-4.12D-05 OVMax= 2.12D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.96630054568 Delta-E= 0.000042203712 Rises=F Damp=F DIIS: error= 8.95D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96630054568 IErMin= 1 ErrMin= 8.95D-05 ErrMax= 8.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-06 BMatP= 7.36D-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=2.29D-06 MaxDP=1.71D-04 DE= 4.22D-05 OVMax= 2.50D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 1.00D+00 E= -2856.96630655224 Delta-E= -0.000006006552 Rises=F Damp=F DIIS: error= 3.16D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96630655224 IErMin= 2 ErrMin= 3.16D-05 ErrMax= 3.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-07 BMatP= 7.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D+00 0.847D+00 Coeff: 0.153D+00 0.847D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=2.81D-04 DE=-6.01D-06 OVMax= 3.48D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.42D-06 CP: 1.00D+00 1.00D+00 E= -2856.96630578477 Delta-E= 0.000000767464 Rises=F Damp=F DIIS: error= 5.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96630655224 IErMin= 2 ErrMin= 3.16D-05 ErrMax= 5.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 9.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-02 0.590D+00 0.411D+00 Coeff: -0.109D-02 0.590D+00 0.411D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=2.14D-04 DE= 7.67D-07 OVMax= 2.56D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.41D-07 CP: 1.00D+00 1.01D+00 4.06D-01 E= -2856.96630726725 Delta-E= -0.000001482476 Rises=F Damp=F DIIS: error= 9.03D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96630726725 IErMin= 4 ErrMin= 9.03D-06 ErrMax= 9.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-08 BMatP= 9.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-02 0.350D+00 0.261D+00 0.394D+00 Coeff: -0.508D-02 0.350D+00 0.261D+00 0.394D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.57D-07 MaxDP=3.65D-05 DE=-1.48D-06 OVMax= 4.04D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.28D-07 CP: 1.00D+00 1.01D+00 4.24D-01 5.05D-01 E= -2856.96630731155 Delta-E= -0.000000044300 Rises=F Damp=F DIIS: error= 7.35D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96630731155 IErMin= 5 ErrMin= 7.35D-07 ErrMax= 7.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 5.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-02 0.162D+00 0.123D+00 0.213D+00 0.505D+00 Coeff: -0.272D-02 0.162D+00 0.123D+00 0.213D+00 0.505D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.94D-08 MaxDP=4.76D-06 DE=-4.43D-08 OVMax= 6.66D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.38D-08 CP: 1.00D+00 1.01D+00 4.25D-01 5.16D-01 8.27D-01 E= -2856.96630731263 Delta-E= -0.000000001080 Rises=F Damp=F DIIS: error= 3.44D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96630731263 IErMin= 6 ErrMin= 3.44D-07 ErrMax= 3.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 1.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D-03 0.247D-01 0.191D-01 0.435D-01 0.277D+00 0.636D+00 Coeff: -0.539D-03 0.247D-01 0.191D-01 0.435D-01 0.277D+00 0.636D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=2.42D-06 DE=-1.08D-09 OVMax= 3.34D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.33D-08 CP: 1.00D+00 1.01D+00 4.25D-01 5.23D-01 8.86D-01 CP: 7.98D-01 E= -2856.96630731266 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96630731266 IErMin= 7 ErrMin= 1.94D-07 ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-11 BMatP= 1.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-04-0.375D-02-0.258D-02 0.189D-02 0.112D+00 0.393D+00 Coeff-Com: 0.499D+00 Coeff: -0.163D-04-0.375D-02-0.258D-02 0.189D-02 0.112D+00 0.393D+00 Coeff: 0.499D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.58D-09 MaxDP=1.08D-06 DE=-3.46D-11 OVMax= 1.63D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 4.98D-09 CP: 1.00D+00 1.01D+00 4.25D-01 5.24D-01 8.97D-01 CP: 8.34D-01 6.10D-01 E= -2856.96630731252 Delta-E= 0.000000000142 Rises=F Damp=F DIIS: error= 6.01D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96630731266 IErMin= 8 ErrMin= 6.01D-08 ErrMax= 6.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-12 BMatP= 3.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.557D-04-0.542D-02-0.400D-02-0.430D-02 0.343D-01 0.162D+00 Coeff-Com: 0.310D+00 0.508D+00 Coeff: 0.557D-04-0.542D-02-0.400D-02-0.430D-02 0.343D-01 0.162D+00 Coeff: 0.310D+00 0.508D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.54D-09 MaxDP=3.47D-07 DE= 1.42D-10 OVMax= 5.10D-07 SCF Done: E(RB3LYP) = -2856.96630731 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0085 KE= 2.832948075487D+03 PE=-2.218692241922D+04 EE= 8.750397162328D+03 Leave Link 502 at Thu Mar 27 05:43:16 2014, MaxMem= 1048576000 cpu: 1633.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 05:43:17 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 05:43:17 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 05:44:10 2014, MaxMem= 1048576000 cpu: 427.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.36006172D-01-1.00217804D+00-7.48137097D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001017141 0.000818933 0.001114226 2 6 -0.003927883 -0.001260864 -0.002290990 3 6 0.001529512 -0.005023799 -0.002267091 4 6 0.001828299 -0.001346707 0.004823563 5 6 -0.002023207 0.001877420 0.000352062 6 1 -0.004195410 0.004935857 0.000823897 7 1 0.000328340 0.002948095 -0.003652090 8 1 0.002703667 0.000081494 -0.001690430 9 1 0.005653343 0.002042646 0.003207076 10 8 -0.001170336 -0.003359105 -0.001664233 11 8 0.001188740 0.005020830 -0.001441135 12 8 0.002126430 -0.000916321 0.000711055 13 1 0.000123577 0.000960764 0.000458061 14 8 -0.002193097 -0.001123284 -0.000264752 15 1 0.000579507 -0.000985516 -0.000422409 16 6 -0.008149415 0.004841990 0.002596751 17 8 0.001148639 -0.002451334 0.000235543 18 8 0.007677319 -0.002723922 -0.002720037 19 6 -0.000108868 0.001640290 -0.000200606 20 1 0.000595131 -0.000092839 -0.003915326 21 1 0.003029304 0.000810759 0.002465464 22 1 -0.003830497 -0.002603143 0.001838919 23 6 -0.003090130 -0.001699291 -0.004992098 24 6 -0.003711768 -0.003532948 0.006777273 25 6 0.001606620 0.000742678 0.003937115 26 6 0.002266457 -0.001958368 -0.003175899 27 6 -0.005120458 -0.002385334 -0.002482787 28 1 0.001257264 0.000038068 0.004712776 29 1 0.001528165 -0.001117299 -0.005324163 30 1 -0.001871378 -0.000594374 0.005299800 31 1 0.004541255 0.001015846 0.002571406 32 1 0.003389497 0.004146181 -0.004007598 33 8 0.007231798 -0.002645645 0.001011950 34 8 -0.001137612 -0.003747024 -0.003334719 35 8 0.003633351 -0.000475052 0.000692991 36 1 0.000688195 0.000112462 -0.001075230 37 8 -0.003048556 0.000008085 -0.000759150 38 1 0.000717748 -0.000426272 0.000828507 39 6 -0.009432714 -0.007171939 -0.003682821 40 8 0.005927850 0.002916373 -0.001947603 41 8 0.008712553 0.005797268 0.002587400 42 6 -0.001171638 0.000413968 -0.000503036 43 6 -0.002942719 0.003995659 0.004359229 44 6 0.001134162 0.004460760 0.001047499 45 6 0.002394850 0.003629996 -0.005519911 46 6 -0.002055926 0.003028613 -0.001263056 47 1 -0.004506401 -0.000511641 0.003590911 48 1 -0.002022124 -0.003955468 -0.002357647 49 1 0.001001086 -0.002613609 0.003759028 50 1 0.000932783 -0.000369628 0.003894266 51 1 0.001687412 -0.001955642 -0.005371345 52 8 0.002122506 0.001984795 0.000525971 53 8 0.000357592 -0.009612352 0.002957873 54 8 -0.000585680 -0.001018053 -0.000991054 55 1 0.000967294 0.001836830 0.000701905 56 8 -0.002734866 0.002198439 0.000113496 57 1 0.000235875 -0.001367571 0.001290785 58 6 -0.007453276 -0.007211363 -0.013932859 59 8 -0.000081500 -0.001003076 0.000965099 60 8 -0.001355762 0.005757053 0.010518080 61 6 -0.000085811 0.000384381 -0.000349358 62 1 -0.001754473 0.001876215 -0.004113595 63 1 -0.001641767 0.001099179 0.003290737 64 1 0.003088612 0.000427535 -0.000925343 65 6 0.002563125 0.004283892 0.008679355 66 6 0.000624912 0.004311204 -0.004061123 67 6 -0.002326323 -0.000906118 -0.003068335 68 6 0.005136778 0.000079391 0.001243476 69 6 -0.001271433 0.004003304 0.003028877 70 1 -0.002823325 0.000202404 -0.005774587 71 1 0.002270212 0.000770180 0.003285978 72 1 -0.003871297 0.001935900 -0.004250663 73 1 0.000466710 -0.003158989 -0.003998863 74 1 0.004473920 -0.003883601 0.003066535 75 8 -0.001212970 -0.000930450 -0.000157262 76 8 -0.004504279 -0.001554449 -0.003707915 77 1 0.001747629 0.001969411 0.002190698 78 8 0.000715833 0.000027351 0.000687799 79 1 -0.000779523 -0.001007092 0.000093273 80 8 -0.003040922 0.000399246 0.000133503 81 1 -0.000369306 0.001159489 -0.000060582 82 6 0.000840027 0.006125579 -0.006009664 83 8 0.000008561 -0.003309268 0.000347909 84 8 0.000641692 -0.003516378 0.006281885 85 1 -0.000768039 -0.001468450 0.004869368 86 6 0.000347268 0.001700944 0.000192195 87 1 -0.002813325 0.000236274 0.002896997 88 1 -0.001376960 -0.001816707 -0.004376538 89 1 0.003806712 -0.000243741 0.001045341 ------------------------------------------------------------------- Cartesian Forces: Max 0.013932859 RMS 0.003263336 Leave Link 716 at Thu Mar 27 05:44:10 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.028505324 RMS 0.003663425 Search for a local minimum. Step number 5 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36634D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.84D-03 DEPred=-1.23D-02 R= 3.12D-01 Trust test= 3.12D-01 RLast= 5.61D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00309 0.00312 0.00495 0.00498 Eigenvalues --- 0.00520 0.00527 0.00535 0.00549 0.00697 Eigenvalues --- 0.00926 0.00993 0.01022 0.01057 0.01112 Eigenvalues --- 0.01175 0.01270 0.01282 0.01291 0.01303 Eigenvalues --- 0.01332 0.01360 0.01372 0.01429 0.01441 Eigenvalues --- 0.01446 0.01453 0.01476 0.01508 0.01529 Eigenvalues --- 0.01533 0.01537 0.01553 0.01560 0.01611 Eigenvalues --- 0.01629 0.01826 0.01839 0.02152 0.02167 Eigenvalues --- 0.02229 0.02304 0.02314 0.02649 0.02986 Eigenvalues --- 0.03055 0.03098 0.03426 0.03455 0.03638 Eigenvalues --- 0.04234 0.04255 0.04345 0.04361 0.04465 Eigenvalues --- 0.04555 0.04591 0.04723 0.04780 0.04843 Eigenvalues --- 0.04885 0.04907 0.04938 0.05030 0.05049 Eigenvalues --- 0.05095 0.05177 0.05247 0.05387 0.05481 Eigenvalues --- 0.05583 0.05753 0.05837 0.05944 0.06021 Eigenvalues --- 0.06110 0.06406 0.06432 0.06463 0.06483 Eigenvalues --- 0.06691 0.06697 0.06775 0.06857 0.06932 Eigenvalues --- 0.07014 0.07111 0.07127 0.07220 0.07716 Eigenvalues --- 0.07840 0.08102 0.08121 0.08476 0.09389 Eigenvalues --- 0.09493 0.09616 0.09638 0.10198 0.10207 Eigenvalues --- 0.10241 0.10623 0.10623 0.10650 0.10944 Eigenvalues --- 0.10995 0.11404 0.12387 0.12549 0.12950 Eigenvalues --- 0.13133 0.14925 0.15526 0.15777 0.15899 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16099 0.16139 0.16591 Eigenvalues --- 0.16815 0.16847 0.17389 0.17438 0.17596 Eigenvalues --- 0.18177 0.19201 0.19449 0.19501 0.19529 Eigenvalues --- 0.19786 0.20034 0.20056 0.20215 0.20393 Eigenvalues --- 0.21245 0.21711 0.23570 0.24020 0.24334 Eigenvalues --- 0.24909 0.24997 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25245 0.25893 0.26028 0.26120 Eigenvalues --- 0.26550 0.26856 0.27010 0.27514 0.27550 Eigenvalues --- 0.27613 0.27808 0.27866 0.28240 0.28243 Eigenvalues --- 0.28341 0.29616 0.30313 0.30361 0.30500 Eigenvalues --- 0.30524 0.30548 0.30635 0.30638 0.30667 Eigenvalues --- 0.30725 0.30765 0.30827 0.30916 0.30983 Eigenvalues --- 0.31071 0.31125 0.31175 0.31242 0.31310 Eigenvalues --- 0.31394 0.31614 0.31764 0.31782 0.31797 Eigenvalues --- 0.31867 0.31918 0.31930 0.31938 0.31942 Eigenvalues --- 0.32287 0.32590 0.33556 0.34836 0.35817 Eigenvalues --- 0.37806 0.38580 0.38870 0.39294 0.40101 Eigenvalues --- 0.40645 0.40809 0.40824 0.40981 0.41093 Eigenvalues --- 0.41326 0.41454 0.41730 0.42505 0.42745 Eigenvalues --- 0.42985 0.43288 0.43405 0.43593 0.43796 Eigenvalues --- 0.44038 0.44597 0.44658 0.46716 0.47218 Eigenvalues --- 0.51122 0.52009 0.52088 0.52369 0.53125 Eigenvalues --- 0.53156 0.53302 0.53435 0.53544 0.53973 Eigenvalues --- 0.54069 0.54101 0.54127 0.54154 0.54193 Eigenvalues --- 0.57899 0.75388 0.88369 0.89493 0.89932 Eigenvalues --- 0.90270 RFO step: Lambda=-1.55512732D-02 EMin= 3.02509516D-03 Quartic linear search produced a step of -0.35669. Iteration 1 RMS(Cart)= 0.30472864 RMS(Int)= 0.01077344 Iteration 2 RMS(Cart)= 0.10746346 RMS(Int)= 0.00101744 Iteration 3 RMS(Cart)= 0.00303804 RMS(Int)= 0.00006439 Iteration 4 RMS(Cart)= 0.00000236 RMS(Int)= 0.00006439 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006439 ITry= 1 IFail=0 DXMaxC= 1.92D+00 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52990 0.00168 -0.00075 0.00621 0.00554 2.53544 R2 2.59011 0.00013 0.00380 -0.00492 -0.00104 2.58906 R3 2.82845 0.00065 -0.00766 0.01443 0.00677 2.83522 R4 2.88481 0.00036 0.00269 -0.00477 -0.00219 2.88262 R5 2.05395 0.00575 0.00645 0.00453 0.01097 2.06492 R6 2.73143 0.00139 0.00079 -0.00238 -0.00158 2.72986 R7 2.62479 0.00049 0.01091 -0.01847 -0.00757 2.61723 R8 2.92642 0.00038 0.00061 -0.00332 -0.00276 2.92365 R9 2.05015 0.00612 0.00853 0.00233 0.01085 2.06100 R10 2.68455 -0.00216 -0.00125 -0.00261 -0.00387 2.68068 R11 2.83692 -0.00067 -0.00181 0.00203 0.00023 2.83715 R12 2.06724 0.00452 0.00797 -0.00119 0.00678 2.07402 R13 2.70568 -0.00245 -0.00194 -0.00184 -0.00378 2.70190 R14 2.03903 0.00313 0.00412 0.00130 0.00543 2.04446 R15 2.70676 0.00361 0.00102 0.00273 0.00375 2.71051 R16 1.83734 -0.00099 -0.00086 -0.00053 -0.00139 1.83595 R17 1.83828 -0.00111 -0.00137 0.00023 -0.00113 1.83715 R18 2.53756 0.00185 0.00613 -0.00664 -0.00051 2.53705 R19 2.28252 0.00818 0.00589 -0.00164 0.00424 2.28676 R20 2.71900 0.00004 -0.00266 0.00431 0.00165 2.72065 R21 2.05515 0.00387 0.00538 0.00158 0.00696 2.06212 R22 2.05457 0.00392 0.00539 0.00173 0.00712 2.06169 R23 2.04604 0.00485 0.00679 0.00174 0.00853 2.05458 R24 2.90279 -0.00163 0.00204 -0.00489 -0.00287 2.89992 R25 2.06145 0.00458 0.00851 -0.00163 0.00687 2.06833 R26 2.70688 0.00490 0.00113 -0.00513 -0.00394 2.70294 R27 2.91619 0.00062 -0.01041 0.01441 0.00400 2.92018 R28 2.92209 0.00508 0.00335 0.00532 0.00868 2.93077 R29 2.04898 0.00667 0.00996 0.00126 0.01121 2.06020 R30 2.71370 0.00419 0.00113 -0.00141 -0.00022 2.71348 R31 2.63275 0.01657 0.01207 -0.00837 0.00370 2.63645 R32 2.94747 -0.00295 -0.00277 -0.00219 -0.00502 2.94245 R33 2.05031 0.00564 0.00886 0.00057 0.00943 2.05974 R34 2.69711 -0.00258 -0.00451 0.00173 -0.00278 2.69433 R35 2.89789 0.00019 0.00010 0.00162 0.00167 2.89957 R36 2.06059 0.00547 0.00804 0.00104 0.00908 2.06966 R37 2.66690 -0.00151 -0.00083 -0.00130 -0.00214 2.66477 R38 2.05164 0.00518 0.00744 0.00157 0.00901 2.06065 R39 2.71287 0.00885 0.00155 0.00329 0.00483 2.71770 R40 1.83668 -0.00119 -0.00121 -0.00001 -0.00122 1.83546 R41 1.84408 -0.00043 -0.00140 0.00136 -0.00005 1.84404 R42 2.51766 -0.00379 0.00624 -0.01027 -0.00403 2.51363 R43 2.27883 0.01034 0.00707 -0.00295 0.00412 2.28295 R44 1.86438 0.00123 -0.00148 0.00043 -0.00105 1.86333 R45 2.90107 0.01667 0.00537 0.01061 0.01604 2.91711 R46 2.05976 0.00570 0.00908 -0.00024 0.00884 2.06860 R47 2.69410 0.00110 0.00044 -0.00018 0.00019 2.69429 R48 2.87545 -0.00353 -0.00589 0.00837 0.00248 2.87793 R49 2.92234 -0.00476 -0.00183 -0.00524 -0.00704 2.91530 R50 2.05168 0.00580 0.00750 0.00282 0.01033 2.06200 R51 2.68575 -0.00085 0.00228 -0.00940 -0.00710 2.67865 R52 2.66021 -0.00025 0.00687 -0.01308 -0.00622 2.65399 R53 2.89415 -0.00181 0.00134 -0.00102 0.00026 2.89441 R54 2.06166 0.00500 0.00713 0.00135 0.00848 2.07014 R55 2.67753 -0.00034 -0.00097 0.00119 0.00022 2.67775 R56 2.98679 0.00066 -0.00279 0.00860 0.00583 2.99263 R57 2.06282 0.00465 0.00647 0.00211 0.00857 2.07139 R58 2.66527 -0.00239 0.00103 -0.00538 -0.00435 2.66092 R59 2.04910 0.00399 0.00665 0.00143 0.00807 2.05717 R60 2.69321 0.00424 0.00259 0.00010 0.00269 2.69590 R61 1.84612 -0.00105 -0.00100 -0.00042 -0.00141 1.84471 R62 1.83582 0.00046 -0.00210 0.00273 0.00063 1.83645 R63 2.51467 0.00280 0.00925 -0.00940 -0.00015 2.51452 R64 2.29007 0.00842 0.00524 0.00035 0.00559 2.29565 R65 2.72527 0.00290 -0.00237 0.00568 0.00332 2.72859 R66 2.04539 0.00475 0.00670 0.00181 0.00851 2.05390 R67 2.05471 0.00378 0.00543 0.00133 0.00676 2.06147 R68 2.05383 0.00299 0.00518 0.00147 0.00666 2.06048 R69 2.93919 -0.00190 -0.00013 -0.00535 -0.00550 2.93369 R70 2.04755 0.00640 0.00963 0.00079 0.01042 2.05797 R71 2.69025 -0.00252 -0.00068 -0.00365 -0.00434 2.68591 R72 2.90017 0.00095 -0.00536 0.01032 0.00496 2.90513 R73 2.93665 -0.00175 -0.00197 -0.00124 -0.00321 2.93344 R74 2.04529 0.00641 0.00870 0.00253 0.01123 2.05652 R75 2.73702 -0.00140 -0.00075 -0.00300 -0.00372 2.73330 R76 2.60240 0.00124 0.00485 -0.00630 -0.00145 2.60095 R77 2.91330 0.00060 0.00113 -0.00257 -0.00145 2.91185 R78 2.06533 0.00383 0.00675 -0.00085 0.00589 2.07122 R79 2.69397 -0.00091 -0.00245 0.00221 -0.00024 2.69373 R80 2.88428 0.00408 0.00436 0.00047 0.00484 2.88911 R81 2.05344 0.00606 0.00877 0.00139 0.01015 2.06359 R82 2.68303 -0.00229 -0.00320 0.00104 -0.00216 2.68087 R83 2.06037 0.00461 0.00612 0.00224 0.00836 2.06873 R84 1.84136 -0.00028 -0.00181 0.00252 0.00071 1.84207 R85 1.83668 -0.00115 -0.00093 -0.00054 -0.00147 1.83521 R86 1.85109 -0.00079 -0.00229 0.00221 -0.00008 1.85101 R87 2.53733 0.00231 0.00664 -0.00696 -0.00032 2.53701 R88 2.28709 0.00685 0.00533 -0.00210 0.00323 2.29032 R89 2.72309 0.00005 -0.00346 0.00515 0.00170 2.72479 R90 2.05359 0.00399 0.00559 0.00155 0.00714 2.06073 R91 2.04630 0.00481 0.00673 0.00170 0.00843 2.05473 R92 2.05538 0.00386 0.00548 0.00136 0.00684 2.06222 A1 2.15583 0.00095 0.00146 0.00072 0.00212 2.15795 A2 2.12069 0.00097 0.00440 -0.00421 0.00021 2.12090 A3 2.00649 -0.00192 -0.00597 0.00377 -0.00219 2.00431 A4 1.92808 -0.00106 0.00158 -0.00843 -0.00691 1.92117 A5 1.93219 0.00034 0.00414 -0.01101 -0.00715 1.92504 A6 1.92678 0.00006 -0.00848 0.02048 0.01213 1.93891 A7 1.90683 -0.00007 0.00330 -0.01165 -0.00830 1.89852 A8 1.93523 0.00146 0.00656 0.00053 0.00703 1.94226 A9 1.83270 -0.00067 -0.00741 0.01058 0.00329 1.83598 A10 1.91813 -0.00024 0.00218 -0.01514 -0.01321 1.90492 A11 1.86822 0.00020 0.00173 0.00158 0.00348 1.87170 A12 1.95247 0.00039 0.00001 0.00402 0.00399 1.95645 A13 1.89696 0.00023 0.00432 -0.00195 0.00245 1.89942 A14 1.95751 -0.00033 -0.00271 0.00123 -0.00137 1.95614 A15 1.86686 -0.00021 -0.00542 0.01093 0.00543 1.87229 A16 1.94927 0.00034 0.00395 -0.01324 -0.00945 1.93982 A17 1.85166 0.00033 0.00383 -0.00406 -0.00020 1.85146 A18 1.95935 -0.00099 -0.00263 0.00097 -0.00157 1.95777 A19 1.89680 -0.00009 -0.00077 0.00353 0.00290 1.89970 A20 1.86782 0.00037 -0.00091 0.00486 0.00390 1.87172 A21 1.93915 0.00005 -0.00353 0.00802 0.00445 1.94360 A22 2.13367 -0.00056 0.00011 -0.00232 -0.00232 2.13135 A23 2.06617 0.00037 0.00678 -0.00945 -0.00262 2.06354 A24 2.08333 0.00019 -0.00689 0.01179 0.00495 2.08828 A25 2.03702 -0.00132 -0.00143 -0.01029 -0.01182 2.02520 A26 2.05847 0.00084 -0.00138 0.00086 -0.00052 2.05795 A27 1.88521 -0.00070 0.00125 -0.00687 -0.00562 1.87959 A28 1.88243 -0.00059 -0.00153 -0.00058 -0.00212 1.88031 A29 1.94877 0.00034 0.00124 0.00229 0.00353 1.95230 A30 2.14761 0.00280 0.00814 -0.00419 0.00395 2.15156 A31 2.18675 -0.00314 -0.00939 0.00193 -0.00746 2.17928 A32 2.00537 0.00195 0.00276 0.00103 0.00380 2.00916 A33 1.93121 -0.00082 -0.00076 -0.00259 -0.00335 1.92785 A34 1.92910 -0.00060 -0.00060 -0.00188 -0.00247 1.92663 A35 1.84714 -0.00139 -0.00586 0.00423 -0.00162 1.84552 A36 1.89785 0.00096 0.00261 -0.00003 0.00258 1.90044 A37 1.92974 0.00092 0.00218 0.00018 0.00238 1.93211 A38 1.92883 0.00089 0.00220 0.00012 0.00234 1.93117 A39 1.88934 -0.00037 0.00188 -0.00815 -0.00629 1.88304 A40 1.96270 0.00020 0.00269 0.00058 0.00330 1.96599 A41 1.95593 -0.00459 0.00153 0.00329 0.00484 1.96076 A42 1.82899 0.00005 0.00192 0.00435 0.00634 1.83533 A43 1.87058 -0.00024 -0.00264 -0.00226 -0.00488 1.86570 A44 1.94839 0.00508 -0.00544 0.00165 -0.00384 1.94455 A45 1.90688 -0.00073 -0.00250 -0.02169 -0.02422 1.88267 A46 1.90459 -0.00540 -0.00154 -0.00056 -0.00221 1.90238 A47 1.99614 -0.00903 0.00784 0.01427 0.02199 2.01813 A48 1.92726 0.00027 0.00299 -0.00269 0.00013 1.92739 A49 1.83411 -0.00032 -0.00997 0.00121 -0.00860 1.82551 A50 1.89382 0.01565 0.00305 0.00929 0.01214 1.90596 A51 1.94051 0.00429 0.00219 -0.00079 0.00141 1.94192 A52 1.89053 -0.00092 -0.00066 -0.00229 -0.00296 1.88758 A53 1.95665 0.00042 0.00260 0.01170 0.01431 1.97096 A54 1.88813 -0.00160 0.00365 -0.00946 -0.00581 1.88232 A55 1.95680 -0.00308 -0.00619 -0.00145 -0.00770 1.94909 A56 1.82519 0.00058 -0.00157 0.00149 -0.00013 1.82506 A57 1.93253 0.00049 0.00397 -0.01095 -0.00701 1.92552 A58 1.86839 0.00030 0.00562 -0.01109 -0.00549 1.86289 A59 1.98676 -0.00147 -0.00463 0.00464 0.00003 1.98679 A60 1.89117 0.00010 0.00050 -0.00585 -0.00536 1.88582 A61 1.94397 0.00056 -0.00213 0.01443 0.01233 1.95629 A62 1.83446 0.00005 -0.00322 0.00811 0.00488 1.83934 A63 1.91910 -0.00126 0.00171 -0.00532 -0.00360 1.91551 A64 1.85996 0.00318 0.00327 0.00782 0.01115 1.87111 A65 1.93005 -0.00088 0.00159 -0.00772 -0.00615 1.92390 A66 1.92433 -0.00068 -0.00497 -0.00055 -0.00559 1.91874 A67 1.91912 0.00052 -0.00112 0.00436 0.00330 1.92242 A68 1.91053 -0.00083 -0.00047 0.00143 0.00100 1.91153 A69 2.00933 0.00237 0.00494 -0.00971 -0.00466 2.00467 A70 2.09746 0.02851 0.01710 0.01131 0.02841 2.12587 A71 1.90015 -0.00080 -0.00155 -0.00010 -0.00166 1.89849 A72 1.89319 0.00134 0.00021 0.00391 0.00412 1.89732 A73 2.01583 0.00335 0.00292 -0.00588 -0.00314 2.01270 A74 2.11471 0.00038 0.00994 -0.00363 0.00613 2.12085 A75 2.15247 -0.00376 -0.01301 0.00899 -0.00420 2.14827 A76 1.95863 -0.00279 -0.00540 -0.01330 -0.01871 1.93992 A77 1.88250 -0.00237 -0.00035 0.00194 0.00160 1.88411 A78 1.90461 -0.00025 0.00493 -0.00655 -0.00164 1.90298 A79 1.93811 0.01887 0.01568 0.00796 0.02360 1.96171 A80 1.92902 0.00178 -0.00480 0.00438 -0.00043 1.92859 A81 1.86097 -0.00396 0.00141 -0.00278 -0.00125 1.85972 A82 1.94738 -0.01368 -0.01691 -0.00448 -0.02125 1.92613 A83 1.93860 0.00072 0.00108 -0.00294 -0.00187 1.93673 A84 1.98662 -0.00038 0.00086 -0.00969 -0.00876 1.97787 A85 1.86777 -0.00411 -0.00444 0.00302 -0.00133 1.86644 A86 1.83841 0.00062 0.00347 -0.00504 -0.00169 1.83672 A87 1.92447 0.00151 0.00893 -0.00828 0.00060 1.92508 A88 1.90837 0.00189 -0.00969 0.02307 0.01347 1.92184 A89 1.94420 0.00104 -0.00010 -0.00073 -0.00099 1.94321 A90 1.87437 -0.00060 0.00067 -0.00642 -0.00576 1.86861 A91 1.95367 -0.00071 -0.00096 0.00274 0.00192 1.95559 A92 1.86239 -0.00036 0.00549 -0.00618 -0.00060 1.86179 A93 1.89285 0.00001 -0.00276 0.00219 -0.00056 1.89229 A94 1.93454 0.00066 -0.00204 0.00804 0.00596 1.94049 A95 1.95813 0.00622 0.00729 -0.00882 -0.00164 1.95649 A96 1.85658 -0.00113 0.00477 -0.01554 -0.01062 1.84595 A97 1.85002 -0.00376 -0.00873 0.00709 -0.00168 1.84834 A98 1.89326 -0.00195 -0.00049 -0.00629 -0.00681 1.88645 A99 1.96483 -0.00054 0.00231 0.00845 0.01080 1.97563 A100 1.93837 0.00122 -0.00526 0.01428 0.00898 1.94735 A101 1.84533 0.01216 0.00950 -0.00602 0.00370 1.84903 A102 1.96732 -0.00820 -0.00762 0.01487 0.00715 1.97446 A103 1.92014 -0.00017 0.00226 -0.00625 -0.00386 1.91628 A104 1.91444 -0.00778 -0.00742 -0.00700 -0.01444 1.90000 A105 1.88385 0.00422 0.00501 0.00776 0.01273 1.89658 A106 1.92924 0.00065 -0.00107 -0.00363 -0.00465 1.92459 A107 1.98688 0.00232 -0.00040 -0.00133 -0.00185 1.98503 A108 2.08744 0.00331 -0.00088 0.00236 0.00148 2.08893 A109 1.85840 0.00135 0.00094 0.00345 0.00439 1.86279 A110 1.83927 -0.00123 0.00561 -0.01597 -0.01036 1.82892 A111 1.99682 -0.00753 -0.00856 0.00083 -0.00768 1.98914 A112 2.11071 0.00612 0.01682 -0.01093 0.00595 2.11666 A113 2.17565 0.00142 -0.00894 0.01014 0.00125 2.17690 A114 2.00384 0.01160 0.01033 0.00389 0.01422 2.01806 A115 1.84489 -0.00188 -0.00591 0.00261 -0.00329 1.84160 A116 1.92732 -0.00074 -0.00015 -0.00265 -0.00280 1.92452 A117 1.92462 0.00154 0.00214 -0.00078 0.00136 1.92598 A118 1.93057 0.00061 0.00162 0.00004 0.00166 1.93224 A119 1.93313 -0.00031 -0.00002 -0.00019 -0.00020 1.93293 A120 1.90305 0.00073 0.00210 0.00094 0.00305 1.90610 A121 1.89061 0.00004 0.00394 -0.01038 -0.00645 1.88416 A122 1.96031 0.00227 -0.00069 0.00946 0.00877 1.96908 A123 1.95359 -0.00293 0.00111 -0.01158 -0.01046 1.94313 A124 1.84385 -0.00105 -0.00252 0.00298 0.00048 1.84433 A125 1.88598 0.00114 0.00076 0.00275 0.00348 1.88946 A126 1.92438 0.00061 -0.00263 0.00703 0.00441 1.92879 A127 1.94275 -0.00078 0.00178 -0.00850 -0.00669 1.93606 A128 1.90237 0.00079 -0.00095 0.00718 0.00627 1.90863 A129 1.95748 0.00062 0.00368 -0.00090 0.00283 1.96031 A130 1.89508 0.00041 0.00607 -0.01279 -0.00671 1.88836 A131 1.86195 0.00097 0.00076 0.00590 0.00667 1.86862 A132 1.90278 -0.00207 -0.01157 0.00883 -0.00278 1.90000 A133 1.95015 -0.00008 -0.00171 -0.00038 -0.00210 1.94806 A134 1.89585 0.00016 0.00180 -0.00392 -0.00210 1.89375 A135 1.88437 -0.00085 -0.00303 0.00362 0.00058 1.88494 A136 1.89206 0.00037 0.00277 0.00111 0.00388 1.89594 A137 1.91392 0.00065 0.00219 -0.00248 -0.00028 1.91364 A138 1.92769 -0.00027 -0.00211 0.00207 -0.00004 1.92765 A139 1.92774 -0.00108 -0.00003 -0.00186 -0.00190 1.92584 A140 1.86457 0.00105 0.00578 -0.01129 -0.00556 1.85901 A141 1.95505 -0.00147 0.00049 -0.00427 -0.00381 1.95124 A142 1.89345 -0.00063 0.00095 -0.00798 -0.00702 1.88643 A143 1.96574 0.00315 -0.00077 0.01683 0.01606 1.98180 A144 1.85183 -0.00111 -0.00629 0.00712 0.00084 1.85268 A145 1.91983 -0.00395 -0.00458 -0.00643 -0.01108 1.90875 A146 1.88273 0.00585 0.00538 0.01464 0.02007 1.90280 A147 1.91704 -0.00048 0.00502 -0.01173 -0.00682 1.91022 A148 1.89865 -0.00183 -0.00378 0.00126 -0.00248 1.89617 A149 1.93302 0.00039 -0.00226 -0.00160 -0.00390 1.92912 A150 1.91175 0.00016 0.00024 0.00448 0.00476 1.91651 A151 2.01868 -0.00093 0.00117 -0.01144 -0.01028 2.00840 A152 1.85282 0.00198 0.00137 0.00788 0.00925 1.86207 A153 1.86195 -0.00047 0.00014 -0.00237 -0.00223 1.85972 A154 1.89493 0.00088 0.00283 -0.00399 -0.00116 1.89377 A155 1.92503 0.00166 0.00156 0.00445 0.00601 1.93105 A156 2.18763 0.00174 0.00875 -0.00819 0.00056 2.18819 A157 2.17050 -0.00340 -0.01030 0.00369 -0.00661 2.16389 A158 2.01483 0.00140 0.00354 -0.00204 0.00150 2.01634 A159 1.92683 -0.00055 -0.00013 -0.00254 -0.00267 1.92416 A160 1.84935 -0.00132 -0.00509 0.00297 -0.00211 1.84724 A161 1.93235 -0.00088 -0.00067 -0.00343 -0.00410 1.92825 A162 1.92980 0.00086 0.00170 0.00110 0.00280 1.93260 A163 1.89934 0.00090 0.00204 0.00094 0.00298 1.90231 A164 1.92616 0.00094 0.00198 0.00095 0.00294 1.92910 D1 -0.04519 -0.00007 0.00352 -0.01320 -0.00966 -0.05486 D2 3.09027 -0.00013 0.00268 -0.01013 -0.00748 3.08279 D3 3.07560 0.00011 -0.00147 0.00419 0.00279 3.07839 D4 -0.07212 0.00006 -0.00231 0.00727 0.00498 -0.06714 D5 -0.29057 0.00010 -0.00439 0.01214 0.00778 -0.28279 D6 2.87058 -0.00011 0.00013 -0.00413 -0.00394 2.86664 D7 -3.05965 -0.00041 0.00570 -0.02551 -0.01980 -3.07945 D8 0.07086 -0.00037 0.00512 -0.02294 -0.01780 0.05306 D9 0.06282 -0.00021 0.00123 -0.00954 -0.00833 0.05449 D10 -3.08986 -0.00017 0.00065 -0.00697 -0.00633 -3.09619 D11 1.11117 -0.00130 0.02026 -0.08735 -0.06712 1.04404 D12 -0.94595 -0.00155 0.01288 -0.07779 -0.06492 -1.01087 D13 -2.98557 -0.00163 0.01837 -0.09416 -0.07584 -3.06141 D14 -1.00342 -0.00073 0.01217 -0.05974 -0.04759 -1.05100 D15 -3.06053 -0.00098 0.00479 -0.05018 -0.04539 -3.10592 D16 1.18303 -0.00106 0.01028 -0.06654 -0.05630 1.12673 D17 -3.02520 -0.00014 0.02381 -0.07841 -0.05459 -3.07980 D18 1.20087 -0.00039 0.01643 -0.06885 -0.05239 1.14847 D19 -0.83875 -0.00047 0.02193 -0.08521 -0.06331 -0.90206 D20 0.81900 0.00028 -0.00352 0.02455 0.02092 0.83992 D21 -1.30810 0.00144 -0.01051 0.04992 0.03937 -1.26873 D22 2.89851 0.00013 -0.01574 0.04933 0.03351 2.93203 D23 -2.63898 0.00019 -0.00403 0.00906 0.00480 -2.63417 D24 -0.49633 -0.00012 -0.00348 0.01288 0.00942 -0.48691 D25 1.56108 0.00015 -0.00059 0.00543 0.00504 1.56612 D26 0.67798 0.00027 -0.01309 0.05163 0.03843 0.71641 D27 2.74196 0.00055 -0.00946 0.04626 0.03671 2.77866 D28 -1.42002 0.00025 -0.01285 0.05404 0.04113 -1.37889 D29 2.71719 0.00050 -0.00720 0.04390 0.03660 2.75379 D30 -1.50203 0.00078 -0.00357 0.03853 0.03488 -1.46714 D31 0.61919 0.00048 -0.00696 0.04631 0.03930 0.65849 D32 -1.50558 0.00019 -0.01277 0.05690 0.04407 -1.46151 D33 0.55840 0.00047 -0.00914 0.05152 0.04235 0.60075 D34 2.67961 0.00017 -0.01253 0.05930 0.04677 2.72638 D35 -0.82617 0.00012 0.00008 0.00498 0.00521 -0.82096 D36 1.33837 -0.00016 0.00092 -0.01101 -0.01021 1.32816 D37 -2.86662 -0.00021 0.00125 -0.00574 -0.00453 -2.87115 D38 -0.17644 -0.00001 0.00552 -0.02050 -0.01504 -0.19149 D39 2.97134 0.00005 0.00630 -0.02353 -0.01724 2.95410 D40 -2.21323 -0.00055 -0.00102 -0.01005 -0.01112 -2.22435 D41 0.93454 -0.00050 -0.00024 -0.01308 -0.01331 0.92123 D42 1.97443 -0.00078 0.00410 -0.02430 -0.02028 1.95414 D43 -1.16098 -0.00072 0.00488 -0.02733 -0.02247 -1.18346 D44 -1.13372 -0.00014 0.00378 -0.01828 -0.01457 -1.14829 D45 3.00485 -0.00019 0.00112 -0.00567 -0.00444 3.00041 D46 0.93665 -0.00034 0.00453 -0.01735 -0.01286 0.92379 D47 2.12526 0.00065 -0.01855 0.08277 0.06427 2.18953 D48 -2.07239 0.00101 -0.02164 0.08378 0.06212 -2.01027 D49 0.00261 0.00142 -0.01935 0.08591 0.06653 0.06914 D50 -3.13965 0.00000 0.00126 -0.00353 -0.00228 3.14125 D51 0.01332 -0.00009 0.00170 -0.00612 -0.00441 0.00891 D52 -1.06241 -0.00014 -0.00110 0.00119 0.00008 -1.06233 D53 1.04093 0.00012 0.00128 -0.00178 -0.00049 1.04044 D54 3.12974 0.00003 0.00015 -0.00014 0.00001 3.12975 D55 -2.85225 0.00212 0.00006 0.00559 0.00564 -2.84662 D56 1.38511 -0.00060 -0.00198 -0.00044 -0.00247 1.38263 D57 -0.72310 0.00053 0.00245 -0.00468 -0.00224 -0.72534 D58 1.41874 0.00218 -0.00500 0.00496 -0.00006 1.41868 D59 -0.62709 -0.00054 -0.00704 -0.00107 -0.00817 -0.63526 D60 -2.73529 0.00059 -0.00262 -0.00531 -0.00793 -2.74322 D61 -0.79305 -0.00112 -0.00108 -0.00043 -0.00153 -0.79458 D62 -2.83888 -0.00384 -0.00312 -0.00646 -0.00964 -2.84852 D63 1.33610 -0.00271 0.00131 -0.01070 -0.00940 1.32670 D64 -0.47054 -0.00065 0.01212 -0.01332 -0.00128 -0.47183 D65 -2.51892 -0.00034 0.00727 -0.00648 0.00073 -2.51819 D66 1.74528 -0.00254 0.01190 -0.00707 0.00477 1.75005 D67 2.55025 0.00367 0.02756 -0.03818 -0.01062 2.53963 D68 -0.61061 0.00150 0.02117 -0.06717 -0.04598 -0.65659 D69 -1.66261 0.00043 0.02906 -0.04769 -0.01863 -1.68124 D70 1.45972 -0.00174 0.02268 -0.07667 -0.05399 1.40573 D71 0.33076 0.00298 0.02711 -0.04294 -0.01584 0.31492 D72 -2.83010 0.00080 0.02072 -0.07192 -0.05121 -2.88130 D73 1.41842 0.00002 0.00348 -0.01067 -0.00709 1.41134 D74 -0.65397 0.00001 -0.00188 0.00281 0.00103 -0.65294 D75 -2.65890 -0.00037 -0.00101 -0.00410 -0.00499 -2.66388 D76 -0.69032 0.00346 0.00230 0.00625 0.00852 -0.68179 D77 -2.76271 0.00345 -0.00307 0.01973 0.01664 -2.74607 D78 1.51554 0.00306 -0.00220 0.01282 0.01063 1.52617 D79 -2.81492 -0.00658 -0.00602 -0.01517 -0.02126 -2.83618 D80 1.39587 -0.00658 -0.01138 -0.00169 -0.01314 1.38273 D81 -0.60906 -0.00697 -0.01051 -0.00860 -0.01915 -0.62821 D82 1.17441 -0.00385 -0.01121 0.01018 -0.00102 1.17340 D83 -0.92183 0.00030 -0.00898 0.03893 0.02997 -0.89186 D84 -2.92337 -0.00828 -0.00037 0.03370 0.03334 -2.89003 D85 1.40214 0.00785 -0.03119 0.25163 0.22058 1.62272 D86 -2.79000 0.00157 -0.03671 0.23375 0.19710 -2.59290 D87 -0.72836 0.00930 -0.03701 0.23577 0.19857 -0.52979 D88 -0.34559 -0.00106 0.00134 -0.01803 -0.01664 -0.36222 D89 1.71251 -0.00050 0.00761 -0.03760 -0.03000 1.68251 D90 -2.55151 -0.00106 0.00463 -0.03217 -0.02752 -2.57902 D91 1.72825 -0.00065 0.00414 -0.02719 -0.02303 1.70522 D92 -2.49684 -0.00009 0.01041 -0.04676 -0.03639 -2.53323 D93 -0.47767 -0.00065 0.00744 -0.04133 -0.03391 -0.51158 D94 -2.55137 -0.00260 0.00099 -0.03185 -0.03079 -2.58216 D95 -0.49327 -0.00204 0.00727 -0.05143 -0.04416 -0.53743 D96 1.52590 -0.00260 0.00429 -0.04599 -0.04167 1.48423 D97 -1.24269 -0.00150 -0.00488 0.01049 0.00563 -1.23707 D98 0.95431 0.00214 -0.00483 0.01758 0.01276 0.96707 D99 2.99601 -0.00095 -0.00446 0.00648 0.00200 2.99801 D100 -1.06057 0.00090 -0.00159 0.01849 0.01690 -1.04368 D101 1.02157 0.00089 -0.00036 0.01642 0.01606 1.03763 D102 3.13491 0.00057 -0.00514 0.02241 0.01724 -3.13104 D103 -3.10471 0.00020 -0.01104 0.04160 0.03055 -3.07416 D104 -1.02256 0.00020 -0.00981 0.03953 0.02971 -0.99285 D105 1.09077 -0.00013 -0.01459 0.04551 0.03089 1.12166 D106 1.16894 -0.00023 -0.00629 0.02731 0.02102 1.18996 D107 -3.03210 -0.00024 -0.00507 0.02524 0.02019 -3.01192 D108 -0.91876 -0.00056 -0.00984 0.03122 0.02136 -0.89740 D109 1.41071 0.00059 -0.01410 0.04958 0.03549 1.44620 D110 -0.78920 0.00064 -0.01403 0.04872 0.03471 -0.75449 D111 -2.83349 0.00021 -0.01173 0.04369 0.03192 -2.80157 D112 2.20104 0.02237 0.04474 0.09610 0.14073 2.34176 D113 -1.99076 0.01606 0.03737 0.09207 0.12948 -1.86128 D114 0.17117 0.01088 0.03222 0.09337 0.12566 0.29684 D115 -0.05231 0.00302 0.02124 -0.02778 -0.00654 -0.05885 D116 3.10901 0.00520 0.02725 0.00207 0.02932 3.13833 D117 -2.94021 -0.00607 -0.01675 0.02810 0.01141 -2.92880 D118 1.21718 0.00082 -0.00906 0.01775 0.00866 1.22585 D119 -0.88586 0.00203 -0.00639 0.02155 0.01516 -0.87070 D120 1.24671 -0.00667 -0.01359 0.02544 0.01192 1.25862 D121 -0.87908 0.00021 -0.00590 0.01509 0.00917 -0.86991 D122 -2.98213 0.00143 -0.00323 0.01890 0.01567 -2.96646 D123 -0.90704 -0.00184 -0.00623 0.03029 0.02418 -0.88287 D124 -3.03283 0.00505 0.00146 0.01994 0.02143 -3.01140 D125 1.14731 0.00626 0.00412 0.02375 0.02793 1.17523 D126 1.21638 -0.00057 -0.00338 0.02513 0.02170 1.23808 D127 -0.85101 0.00143 -0.00307 0.02416 0.02100 -0.83001 D128 -2.91857 0.01399 0.00835 0.02765 0.03616 -2.88241 D129 2.26038 -0.00001 0.00034 -0.00209 -0.00178 2.25860 D130 -0.87746 -0.00534 -0.02393 -0.01385 -0.03755 -0.91501 D131 -1.97645 0.00490 0.00957 0.00285 0.01226 -1.96419 D132 1.16890 -0.00043 -0.01471 -0.00890 -0.02350 1.14539 D133 0.13135 -0.00343 -0.00475 0.00382 -0.00114 0.13021 D134 -3.00649 -0.00875 -0.02903 -0.00793 -0.03691 -3.04340 D135 1.44545 -0.00056 0.00364 -0.01702 -0.01334 1.43211 D136 -0.58795 -0.00034 -0.00334 -0.00537 -0.00868 -0.59663 D137 -2.71509 -0.00031 -0.00065 -0.01276 -0.01341 -2.72850 D138 -0.62594 -0.00161 -0.00222 -0.00183 -0.00397 -0.62991 D139 -2.65933 -0.00138 -0.00920 0.00982 0.00069 -2.65864 D140 1.49671 -0.00136 -0.00651 0.00242 -0.00404 1.49267 D141 -2.73629 -0.00088 0.01237 -0.02693 -0.01452 -2.75081 D142 1.51349 -0.00065 0.00539 -0.01528 -0.00986 1.50363 D143 -0.61364 -0.00063 0.00807 -0.02268 -0.01459 -0.62824 D144 -0.41334 0.00193 0.01048 -0.02851 -0.01799 -0.43133 D145 -2.54115 0.00084 0.00617 -0.01557 -0.00935 -2.55050 D146 1.67416 -0.00222 -0.00124 -0.01469 -0.01595 1.65821 D147 -2.50687 0.00017 -0.00417 0.01592 0.01168 -2.49519 D148 -0.39644 -0.00061 -0.00044 0.00942 0.00895 -0.38749 D149 1.61701 0.00207 0.00303 0.01194 0.01508 1.63208 D150 0.87084 0.00021 -0.00515 0.03377 0.02876 0.89960 D151 2.93841 0.00059 0.00154 0.01154 0.01312 2.95153 D152 -1.28029 -0.00038 -0.00647 0.02388 0.01749 -1.26280 D153 2.91154 -0.00017 -0.00111 0.02202 0.02098 2.93252 D154 -1.30408 0.00021 0.00558 -0.00021 0.00534 -1.29874 D155 0.76041 -0.00076 -0.00243 0.01214 0.00971 0.77012 D156 -1.28677 0.00041 -0.00199 0.02927 0.02739 -1.25938 D157 0.78080 0.00079 0.00470 0.00704 0.01174 0.79254 D158 2.84529 -0.00018 -0.00330 0.01939 0.01612 2.86141 D159 1.08063 -0.00160 0.00654 -0.03812 -0.03152 1.04911 D160 -3.05063 -0.00074 0.00387 -0.03569 -0.03189 -3.08253 D161 -1.01162 -0.00081 0.00772 -0.03731 -0.02957 -1.04119 D162 -2.18249 -0.00281 0.00571 -0.03030 -0.02447 -2.20695 D163 -0.13146 0.00216 0.00810 -0.03319 -0.02497 -0.15644 D164 1.94381 0.00290 0.00901 -0.03024 -0.02111 1.92270 D165 2.05493 -0.00383 -0.00427 -0.00208 -0.00630 2.04863 D166 -2.17723 0.00114 -0.00188 -0.00496 -0.00681 -2.18404 D167 -0.10196 0.00187 -0.00097 -0.00201 -0.00295 -0.10490 D168 -0.09733 -0.00364 0.00123 -0.02145 -0.02017 -0.11750 D169 1.95369 0.00133 0.00362 -0.02434 -0.02068 1.93301 D170 -2.25422 0.00207 0.00453 -0.02139 -0.01682 -2.27104 D171 3.10052 0.00357 -0.01429 0.07352 0.05923 -3.12343 D172 0.95362 -0.00128 -0.01879 0.07449 0.05578 1.00940 D173 -1.17328 0.00074 -0.01596 0.06623 0.05018 -1.12310 D174 2.43246 0.00009 -0.03828 0.12132 0.08311 2.51558 D175 -1.78223 -0.00090 -0.04230 0.12784 0.08558 -1.69665 D176 0.30048 0.00250 -0.03572 0.13524 0.09941 0.39990 D177 -3.12129 -0.00369 -0.00998 -0.02431 -0.03468 3.12721 D178 0.01638 0.00188 0.01425 -0.01211 0.00253 0.01891 D179 3.10204 0.00064 0.00031 0.01104 0.01136 3.11339 D180 -1.09254 -0.00014 -0.00128 0.01121 0.00992 -1.08262 D181 1.01183 0.00129 0.00265 0.01015 0.01280 1.02463 D182 -2.66990 0.00261 -0.00320 0.02240 0.01916 -2.65074 D183 1.55462 -0.00111 -0.00487 0.00764 0.00276 1.55737 D184 -0.54742 -0.00038 -0.00142 0.00230 0.00086 -0.54656 D185 1.58352 0.00257 -0.00216 0.01979 0.01760 1.60112 D186 -0.47515 -0.00114 -0.00383 0.00503 0.00120 -0.47395 D187 -2.57719 -0.00041 -0.00038 -0.00031 -0.00069 -2.57788 D188 -0.59231 0.00228 0.00101 0.01214 0.01314 -0.57917 D189 -2.65098 -0.00144 -0.00066 -0.00262 -0.00326 -2.65424 D190 1.53017 -0.00070 0.00278 -0.00797 -0.00515 1.52502 D191 -0.64438 0.00140 0.00134 0.00117 0.00248 -0.64191 D192 -2.70206 0.00079 -0.00149 0.00680 0.00528 -2.69679 D193 1.54747 -0.00028 0.00028 -0.00158 -0.00130 1.54617 D194 -1.85293 0.00103 -0.00847 0.03669 0.02823 -1.82470 D195 1.28284 0.00106 -0.00583 0.02893 0.02309 1.30593 D196 0.22740 0.00006 -0.00243 0.01873 0.01630 0.24370 D197 -2.92002 0.00009 0.00022 0.01097 0.01116 -2.90886 D198 2.23461 -0.00023 -0.00639 0.02756 0.02120 2.25581 D199 -0.91281 -0.00020 -0.00374 0.01980 0.01606 -0.89675 D200 1.64150 -0.00032 0.00661 -0.02128 -0.01466 1.62684 D201 -0.44491 -0.00084 0.00306 -0.01988 -0.01681 -0.46172 D202 -2.53568 -0.00012 0.00631 -0.02221 -0.01591 -2.55158 D203 -0.44831 -0.00086 -0.00144 -0.00480 -0.00623 -0.45454 D204 -2.53472 -0.00137 -0.00499 -0.00340 -0.00839 -2.54311 D205 1.65770 -0.00066 -0.00174 -0.00574 -0.00748 1.65022 D206 -2.55703 0.00081 0.01137 -0.02020 -0.00886 -2.56588 D207 1.63974 0.00029 0.00782 -0.01880 -0.01101 1.62873 D208 -0.45102 0.00101 0.01107 -0.02114 -0.01010 -0.46113 D209 1.14694 0.00031 0.00320 -0.00194 0.00128 1.14823 D210 -0.97215 0.00053 -0.00215 0.01186 0.00974 -0.96241 D211 -2.99434 0.00027 0.00000 0.00706 0.00698 -2.98736 D212 0.85354 -0.00194 0.02026 -0.09349 -0.07323 0.78030 D213 2.98491 -0.00187 0.02528 -0.10062 -0.07532 2.90959 D214 -1.25495 -0.00192 0.02690 -0.10793 -0.08105 -1.33600 D215 -0.60099 0.00037 -0.00152 0.00394 0.00240 -0.59859 D216 1.45500 -0.00035 0.00301 -0.01316 -0.01016 1.44483 D217 -2.80748 -0.00184 -0.00086 -0.01359 -0.01444 -2.82192 D218 1.48766 0.00076 0.00146 -0.00042 0.00103 1.48869 D219 -2.73954 0.00005 0.00600 -0.01752 -0.01153 -2.75108 D220 -0.71883 -0.00144 0.00213 -0.01795 -0.01581 -0.73464 D221 -2.68968 0.00105 0.00192 0.00130 0.00320 -2.68648 D222 -0.63369 0.00034 0.00645 -0.01580 -0.00937 -0.64306 D223 1.38702 -0.00115 0.00258 -0.01623 -0.01364 1.37338 D224 -3.03815 0.00022 -0.00360 0.01746 0.01386 -3.02429 D225 -0.90964 -0.00001 -0.00626 0.01775 0.01149 -0.89815 D226 1.17448 0.00069 -0.00278 0.01884 0.01608 1.19056 D227 -0.99393 0.00236 0.00899 -0.00840 0.00058 -0.99334 D228 1.08807 -0.00005 0.00442 -0.00703 -0.00260 1.08547 D229 -3.07999 -0.00061 -0.00050 -0.00547 -0.00601 -3.08601 D230 -3.03209 0.00206 0.00145 0.01095 0.01239 -3.01970 D231 -0.95009 -0.00035 -0.00312 0.01232 0.00920 -0.94089 D232 1.16503 -0.00091 -0.00804 0.01388 0.00579 1.17082 D233 1.20658 0.00197 0.00903 -0.00265 0.00641 1.21298 D234 -2.99461 -0.00043 0.00446 -0.00127 0.00322 -2.99139 D235 -0.87949 -0.00099 -0.00046 0.00028 -0.00019 -0.87968 D236 1.30059 -0.00045 -0.00436 0.00712 0.00278 1.30337 D237 -0.88512 -0.00033 -0.00410 -0.00028 -0.00438 -0.88949 D238 -2.95417 -0.00061 -0.00093 -0.00441 -0.00535 -2.95951 D239 -3.14081 -0.00012 0.00704 -0.02212 -0.01504 3.12733 D240 0.00653 -0.00017 0.00444 -0.01441 -0.01001 -0.00348 D241 1.02360 0.00011 0.00060 0.00044 0.00105 1.02465 D242 3.11365 0.00006 -0.00043 0.00214 0.00171 3.11536 D243 -1.08085 -0.00008 -0.00143 0.00319 0.00175 -1.07910 Item Value Threshold Converged? Maximum Force 0.028505 0.000450 NO RMS Force 0.003663 0.000300 NO Maximum Displacement 1.915571 0.001800 NO RMS Displacement 0.403819 0.001200 NO Predicted change in Energy=-1.212589D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 05:44:11 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.355785 -0.189774 -1.022085 2 6 0 5.521985 0.671357 0.241624 3 6 0 5.592995 1.944070 -0.596262 4 6 0 7.075525 2.279767 -0.884401 5 6 0 7.858472 1.040242 -1.207884 6 1 0 5.159452 2.748034 -0.000299 7 1 0 7.073119 2.937026 -1.763356 8 1 0 8.862665 1.128772 -1.600601 9 1 0 6.053549 0.813659 1.185658 10 8 0 6.125338 -0.431463 -0.470104 11 8 0 4.208345 0.289121 0.457038 12 8 0 4.828171 1.842615 -1.786662 13 1 0 5.039760 0.990103 -2.201806 14 8 0 7.713957 2.905069 0.231703 15 1 0 7.293626 3.771307 0.366168 16 6 0 8.118315 -1.417704 -1.424244 17 8 0 7.405583 -2.537308 -1.221910 18 8 0 9.237254 -1.383588 -1.883768 19 6 0 8.072467 -3.760340 -1.585522 20 1 0 8.315045 -3.760736 -2.649444 21 1 0 8.994095 -3.875388 -1.013121 22 1 0 7.372986 -4.558822 -1.350499 23 6 0 2.787530 0.287737 2.427095 24 6 0 1.454009 -0.380796 0.527281 25 6 0 2.179291 -1.739140 0.342489 26 6 0 3.442521 -1.832573 1.248034 27 6 0 3.907072 -0.429756 1.661107 28 1 0 2.787638 -0.089759 3.454446 29 1 0 2.505814 -1.811333 -0.694910 30 1 0 3.142458 -2.370951 2.153361 31 1 0 4.797600 -0.509879 2.285301 32 1 0 1.978816 0.362977 -0.072665 33 8 0 1.487055 -0.018411 1.916319 34 8 0 0.136118 -0.333490 0.071905 35 8 0 1.316143 -2.859101 0.525547 36 1 0 1.091174 -2.929696 1.467780 37 8 0 4.489172 -2.594580 0.689160 38 1 0 4.996207 -2.028444 0.077086 39 6 0 3.016545 1.813754 2.509305 40 8 0 1.914244 2.557260 2.471381 41 8 0 4.121398 2.279453 2.657280 42 6 0 -2.009762 0.508017 0.670005 43 6 0 -3.477569 -0.826938 -0.646163 44 6 0 -3.161754 -1.887183 0.429055 45 6 0 -1.653236 -2.010768 0.663737 46 6 0 -0.976458 -0.606223 0.941419 47 1 0 -2.767734 0.464602 1.458590 48 1 0 -3.498997 -2.852919 0.037034 49 1 0 -1.541301 -2.626315 1.563783 50 1 0 -0.657433 -0.540048 1.980125 51 1 0 -3.366663 -1.242689 -1.648904 52 8 0 -2.604774 0.289283 -0.607060 53 8 0 -4.802441 -0.411707 -0.434676 54 8 0 -3.784715 -1.591333 1.666913 55 1 0 -4.746334 -1.572154 1.500055 56 8 0 -1.137558 -2.659501 -0.474664 57 1 0 -0.185058 -2.744422 -0.301637 58 6 0 -1.393845 1.899270 0.736267 59 8 0 -1.667609 2.662442 -0.318810 60 8 0 -0.745788 2.256860 1.699547 61 6 0 -1.116229 3.996484 -0.284503 62 1 0 -1.411399 4.457321 -1.223551 63 1 0 -1.522500 4.551631 0.562129 64 1 0 -0.030002 3.955743 -0.198841 65 6 0 -7.091536 -0.565332 -1.241120 66 6 0 -7.166665 1.338656 0.250116 67 6 0 -6.090108 2.139785 -0.530193 68 6 0 -5.632528 1.391040 -1.796816 69 6 0 -5.637975 -0.118260 -1.553148 70 1 0 -7.576943 -0.811233 -2.184464 71 1 0 -5.222415 2.284592 0.123605 72 1 0 -6.369858 1.612016 -2.571405 73 1 0 -5.257995 -0.638318 -2.438346 74 1 0 -6.709045 0.720076 1.019701 75 8 0 -7.875246 0.470871 -0.664722 76 8 0 -8.075248 2.159316 0.878901 77 1 0 -8.322612 2.848199 0.235121 78 8 0 -6.654541 3.397059 -0.894358 79 1 0 -6.006698 3.834760 -1.470425 80 8 0 -4.392745 1.882638 -2.280399 81 1 0 -3.679132 1.557394 -1.693527 82 6 0 -7.112322 -1.816615 -0.348237 83 8 0 -7.429480 -2.905466 -1.066707 84 8 0 -6.866885 -1.835913 0.838479 85 1 0 1.112452 1.998361 2.340904 86 6 0 -7.461325 -4.146392 -0.333115 87 1 0 -8.182162 -4.084053 0.482775 88 1 0 -7.757155 -4.907839 -1.050705 89 1 0 -6.476433 -4.371406 0.079497 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1194804 0.0230438 0.0212202 Leave Link 202 at Thu Mar 27 05:44:11 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7726.2194326108 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 05:44:11 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.08D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 733 733 733 733 733 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 05:44:13 2014, MaxMem= 1048576000 cpu: 20.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 05:44:14 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= 0.001600 0.004393 0.015200 Rot= 0.999987 -0.004536 0.002403 0.000605 Ang= -0.59 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.87880593147 Leave Link 401 at Thu Mar 27 05:44:19 2014, MaxMem= 1048576000 cpu: 44.6 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.48953474001 DIIS: error= 7.41D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.48953474001 IErMin= 1 ErrMin= 7.41D-03 ErrMax= 7.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-01 BMatP= 2.60D-01 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.41D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.382 Goal= None Shift= 0.000 GapD= 1.382 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.02D-03 MaxDP=5.11D-02 OVMax= 6.74D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.01D-03 CP: 9.94D-01 E= -2856.96291955572 Delta-E= -0.473384815712 Rises=F Damp=F DIIS: error= 1.60D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96291955572 IErMin= 2 ErrMin= 1.60D-03 ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-03 BMatP= 2.60D-01 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 Coeff-Com: -0.251D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.247D-01 0.102D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.58D-04 MaxDP=2.62D-02 DE=-4.73D-01 OVMax= 2.24D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 2.52D-04 CP: 9.93D-01 1.05D+00 E= -2856.95549300290 Delta-E= 0.007426552818 Rises=F Damp=F DIIS: error= 3.27D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96291955572 IErMin= 2 ErrMin= 1.60D-03 ErrMax= 3.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-02 BMatP= 9.02D-03 IDIUse=3 WtCom= 1.49D-01 WtEn= 8.51D-01 Coeff-Com: -0.488D-01 0.661D+00 0.387D+00 Coeff-En: 0.000D+00 0.646D+00 0.354D+00 Coeff: -0.726D-02 0.648D+00 0.359D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.51D-04 MaxDP=2.02D-02 DE= 7.43D-03 OVMax= 2.24D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 5.38D-05 CP: 9.94D-01 1.08D+00 4.47D-01 E= -2856.97240324290 Delta-E= -0.016910240000 Rises=F Damp=F DIIS: error= 6.33D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97240324290 IErMin= 4 ErrMin= 6.33D-04 ErrMax= 6.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-04 BMatP= 9.02D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.33D-03 Coeff-Com: -0.217D-01 0.247D+00 0.168D+00 0.607D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.216D-01 0.245D+00 0.167D+00 0.610D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.00D-05 MaxDP=3.44D-03 DE=-1.69D-02 OVMax= 6.31D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.63D-05 CP: 9.94D-01 1.08D+00 4.60D-01 7.69D-01 E= -2856.97254353641 Delta-E= -0.000140293507 Rises=F Damp=F DIIS: error= 3.90D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97254353641 IErMin= 5 ErrMin= 3.90D-04 ErrMax= 3.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-04 BMatP= 3.15D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.90D-03 Coeff-Com: -0.579D-02 0.475D-01 0.433D-01 0.425D+00 0.490D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.340D+00 0.660D+00 Coeff: -0.576D-02 0.473D-01 0.431D-01 0.425D+00 0.490D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=1.59D-03 DE=-1.40D-04 OVMax= 2.95D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 7.32D-06 CP: 9.94D-01 1.08D+00 4.64D-01 8.77D-01 6.23D-01 E= -2856.97266498535 Delta-E= -0.000121448940 Rises=F Damp=F DIIS: error= 6.67D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97266498535 IErMin= 6 ErrMin= 6.67D-05 ErrMax= 6.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-06 BMatP= 1.66D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.755D-03-0.586D-03 0.500D-02 0.144D+00 0.231D+00 0.622D+00 Coeff: -0.755D-03-0.586D-03 0.500D-02 0.144D+00 0.231D+00 0.622D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=2.53D-04 DE=-1.21D-04 OVMax= 4.70D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.97237735318 Delta-E= 0.000287632167 Rises=F Damp=F DIIS: error= 7.86D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97237735318 IErMin= 1 ErrMin= 7.86D-05 ErrMax= 7.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-06 BMatP= 8.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=2.53D-04 DE= 2.88D-04 OVMax= 8.14D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.30D-05 CP: 1.00D+00 E= -2856.97238156415 Delta-E= -0.000004210971 Rises=F Damp=F DIIS: error= 5.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97238156415 IErMin= 2 ErrMin= 5.23D-05 ErrMax= 5.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-06 BMatP= 8.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D+00 0.621D+00 Coeff: 0.379D+00 0.621D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.17D-06 MaxDP=4.42D-04 DE=-4.21D-06 OVMax= 1.10D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 4.14D-06 CP: 1.00D+00 9.79D-01 E= -2856.97238211599 Delta-E= -0.000000551843 Rises=F Damp=F DIIS: error= 5.92D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97238211599 IErMin= 2 ErrMin= 5.23D-05 ErrMax= 5.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-06 BMatP= 4.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-01 0.475D+00 0.512D+00 Coeff: 0.135D-01 0.475D+00 0.512D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=2.54D-04 DE=-5.52D-07 OVMax= 6.15D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 7.69D-07 CP: 1.00D+00 9.97D-01 5.30D-01 E= -2856.97238486971 Delta-E= -0.000002753719 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97238486971 IErMin= 4 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 3.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-02 0.285D+00 0.332D+00 0.388D+00 Coeff: -0.490D-02 0.285D+00 0.332D+00 0.388D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.75D-07 MaxDP=5.66D-05 DE=-2.75D-06 OVMax= 1.00D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.79D-07 CP: 1.00D+00 9.98D-01 5.40D-01 4.32D-01 E= -2856.97238500950 Delta-E= -0.000000139791 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97238500950 IErMin= 5 ErrMin= 2.09D-06 ErrMax= 2.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-09 BMatP= 1.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-02 0.146D+00 0.171D+00 0.223D+00 0.463D+00 Coeff: -0.328D-02 0.146D+00 0.171D+00 0.223D+00 0.463D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.28D-08 MaxDP=1.04D-05 DE=-1.40D-07 OVMax= 1.66D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 6.43D-08 CP: 1.00D+00 9.98D-01 5.41D-01 4.39D-01 7.12D-01 E= -2856.97238501246 Delta-E= -0.000000002959 Rises=F Damp=F DIIS: error= 5.77D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97238501246 IErMin= 6 ErrMin= 5.77D-07 ErrMax= 5.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-10 BMatP= 3.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-02 0.362D-01 0.424D-01 0.622D-01 0.241D+00 0.619D+00 Coeff: -0.100D-02 0.362D-01 0.424D-01 0.622D-01 0.241D+00 0.619D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.65D-08 MaxDP=3.38D-06 DE=-2.96D-09 OVMax= 6.66D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.17D-08 CP: 1.00D+00 9.98D-01 5.41D-01 4.44D-01 7.55D-01 CP: 8.16D-01 E= -2856.97238501254 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97238501254 IErMin= 7 ErrMin= 2.19D-07 ErrMax= 2.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-11 BMatP= 3.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-03 0.280D-02 0.331D-02 0.851D-02 0.869D-01 0.386D+00 Coeff-Com: 0.512D+00 Coeff: -0.180D-03 0.280D-02 0.331D-02 0.851D-02 0.869D-01 0.386D+00 Coeff: 0.512D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=1.44D-06 DE=-7.46D-11 OVMax= 2.51D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 7.58D-09 CP: 1.00D+00 9.98D-01 5.41D-01 4.45D-01 7.70D-01 CP: 8.62D-01 6.57D-01 E= -2856.97238501286 Delta-E= -0.000000000318 Rises=F Damp=F DIIS: error= 7.38D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.97238501286 IErMin= 8 ErrMin= 7.38D-08 ErrMax= 7.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-12 BMatP= 7.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.431D-04-0.378D-02-0.440D-02-0.456D-02 0.119D-01 0.120D+00 Coeff-Com: 0.283D+00 0.597D+00 Coeff: 0.431D-04-0.378D-02-0.440D-02-0.456D-02 0.119D-01 0.120D+00 Coeff: 0.283D+00 0.597D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.61D-09 MaxDP=4.26D-07 DE=-3.18D-10 OVMax= 5.56D-07 SCF Done: E(RB3LYP) = -2856.97238501 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0086 KE= 2.832709409818D+03 PE=-2.214586257523D+04 EE= 8.729961347786D+03 Leave Link 502 at Thu Mar 27 05:47:45 2014, MaxMem= 1048576000 cpu: 1636.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 05:47:45 2014, MaxMem= 1048576000 cpu: 4.3 (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 Thu Mar 27 05:47:45 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 05:48:38 2014, MaxMem= 1048576000 cpu: 422.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.12051463D-01-1.22949852D+00-7.13924723D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003315455 0.000081445 0.000442844 2 6 -0.001798127 0.000458899 0.001527332 3 6 0.000148496 -0.001608656 -0.000672912 4 6 0.000975387 -0.001671798 0.002045764 5 6 -0.001088615 -0.000956811 0.000040887 6 1 -0.002698205 0.001950290 -0.000129840 7 1 0.000895235 0.002276962 -0.001078329 8 1 0.000703440 0.000192824 -0.001139283 9 1 0.003430422 0.001090292 0.000914307 10 8 -0.000950046 -0.002538062 -0.002940399 11 8 -0.000171113 0.004863235 0.000592255 12 8 0.001314172 -0.000660842 0.001255455 13 1 -0.000135699 0.000201592 -0.000159885 14 8 -0.001584331 -0.000834662 -0.000520453 15 1 0.000415523 -0.000261588 -0.000223261 16 6 -0.004076135 0.004019755 0.002246326 17 8 -0.000501832 -0.001819004 0.000325290 18 8 0.003893159 -0.000763751 -0.001996378 19 6 0.000480690 0.000363548 -0.000068653 20 1 0.000049293 0.000360088 -0.001273963 21 1 0.000940090 0.000167621 0.000887407 22 1 -0.001637145 -0.000562651 0.000644698 23 6 -0.000138270 0.001017447 -0.002195783 24 6 -0.002184534 0.000922754 0.002457934 25 6 0.000888080 0.001795366 -0.003005310 26 6 0.001317769 -0.001941697 -0.000678570 27 6 -0.002178638 -0.002715769 -0.002725110 28 1 0.000766779 0.000056288 0.002346425 29 1 -0.000628375 0.000267278 -0.002176814 30 1 -0.000246786 -0.000286323 0.003047911 31 1 0.001533706 0.001048661 0.001470547 32 1 0.002148507 0.002737678 0.000172942 33 8 0.000719889 -0.000200930 0.002454882 34 8 -0.002212111 -0.005386448 -0.001008980 35 8 0.005360411 -0.001704182 0.004975356 36 1 0.000537376 -0.000349800 0.000723246 37 8 -0.003149227 0.000729062 0.000651909 38 1 0.000342922 -0.000776678 -0.000743006 39 6 -0.005434925 -0.004440146 0.000324635 40 8 -0.000601312 -0.001271690 -0.000353931 41 8 0.005917303 0.001805459 0.000475685 42 6 0.001981365 0.000792739 -0.001895015 43 6 0.000057577 0.001064890 -0.000898185 44 6 0.000229180 0.001412245 0.001016564 45 6 0.000574252 0.001370524 -0.005847465 46 6 -0.003053691 0.003761811 -0.000895419 47 1 -0.001409852 -0.000214898 0.000986503 48 1 -0.001005129 -0.002252529 0.000019481 49 1 0.001602615 -0.002033838 0.003126480 50 1 -0.000503907 0.000494519 0.000715033 51 1 0.001149874 -0.001586336 -0.001808994 52 8 0.000096568 0.000953034 -0.000542843 53 8 -0.001712457 -0.005783751 0.003848455 54 8 -0.000657036 -0.001655375 -0.000813817 55 1 -0.000075619 0.002011464 0.000748607 56 8 -0.010931299 0.004245972 0.001382618 57 1 0.006212187 -0.002454169 -0.003826704 58 6 -0.000556479 -0.008109977 -0.002144224 59 8 -0.000292320 0.001936290 0.000144322 60 8 0.003219498 0.002924620 0.003145052 61 6 -0.000025156 -0.000222327 0.000604227 62 1 -0.000840314 0.000023360 -0.001673078 63 1 -0.000463843 0.000331684 0.001078334 64 1 0.001268592 -0.000545257 0.000330376 65 6 -0.000370791 0.002221841 0.003777291 66 6 0.001634601 0.001388472 -0.000737471 67 6 -0.001695679 -0.001518753 -0.001210785 68 6 0.002136580 0.000591031 0.000165309 69 6 0.002088157 0.003967143 0.000224974 70 1 -0.001641296 -0.000662370 -0.002252264 71 1 0.001012822 0.000890820 0.001515256 72 1 -0.001275227 0.000376883 -0.002394758 73 1 -0.000608024 -0.002086400 -0.001472841 74 1 0.002293129 -0.000854859 0.001408911 75 8 -0.000083851 -0.000984618 -0.001076766 76 8 -0.003678264 -0.000287223 -0.001867276 77 1 0.001980481 0.000813764 0.001093426 78 8 0.000480496 -0.000015768 0.001098870 79 1 -0.000430084 -0.000225824 -0.000084596 80 8 -0.002016745 -0.001357076 -0.000496546 81 1 -0.000193960 0.002237495 0.000921235 82 6 0.001002972 0.003641027 -0.004030589 83 8 -0.000046091 -0.002675038 -0.000359124 84 8 -0.000359365 -0.001328780 0.004286100 85 1 0.000292937 0.003278091 -0.002055536 86 6 0.000051045 0.000892551 0.000195265 87 1 -0.000958855 0.000233240 0.000886476 88 1 -0.000477683 -0.000613736 -0.001645838 89 1 0.001319410 -0.000041665 0.000377794 ------------------------------------------------------------------- Cartesian Forces: Max 0.010931299 RMS 0.002087923 Leave Link 716 at Thu Mar 27 05:48:38 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013885631 RMS 0.002054242 Search for a local minimum. Step number 6 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20542D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.08D-03 DEPred=-1.21D-02 R= 5.01D-01 TightC=F SS= 1.41D+00 RLast= 6.06D-01 DXNew= 4.2426D-01 1.8174D+00 Trust test= 5.01D-01 RLast= 6.06D-01 DXMaxT set to 4.24D-01 ITU= 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.00310 0.00312 0.00494 0.00513 Eigenvalues --- 0.00520 0.00527 0.00537 0.00550 0.00696 Eigenvalues --- 0.00924 0.01004 0.01017 0.01057 0.01100 Eigenvalues --- 0.01247 0.01271 0.01282 0.01294 0.01303 Eigenvalues --- 0.01357 0.01366 0.01403 0.01430 0.01437 Eigenvalues --- 0.01450 0.01474 0.01491 0.01509 0.01526 Eigenvalues --- 0.01537 0.01546 0.01560 0.01601 0.01626 Eigenvalues --- 0.01756 0.01842 0.02023 0.02152 0.02167 Eigenvalues --- 0.02228 0.02306 0.02328 0.02950 0.03010 Eigenvalues --- 0.03070 0.03407 0.03448 0.03620 0.03979 Eigenvalues --- 0.04223 0.04288 0.04342 0.04428 0.04440 Eigenvalues --- 0.04556 0.04629 0.04699 0.04815 0.04852 Eigenvalues --- 0.04881 0.04926 0.04932 0.04966 0.05083 Eigenvalues --- 0.05139 0.05172 0.05220 0.05370 0.05499 Eigenvalues --- 0.05610 0.05709 0.05781 0.05931 0.06072 Eigenvalues --- 0.06162 0.06440 0.06445 0.06501 0.06541 Eigenvalues --- 0.06665 0.06688 0.06764 0.06815 0.06885 Eigenvalues --- 0.06952 0.07091 0.07108 0.07196 0.07777 Eigenvalues --- 0.07937 0.08056 0.08115 0.08910 0.09326 Eigenvalues --- 0.09460 0.09647 0.09785 0.10228 0.10242 Eigenvalues --- 0.10257 0.10644 0.10648 0.10675 0.10880 Eigenvalues --- 0.11000 0.11304 0.12288 0.12390 0.12907 Eigenvalues --- 0.13041 0.14711 0.14978 0.15816 0.15889 Eigenvalues --- 0.15950 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16089 0.16245 0.16601 Eigenvalues --- 0.16820 0.16968 0.17253 0.17351 0.17662 Eigenvalues --- 0.18090 0.19042 0.19372 0.19432 0.19539 Eigenvalues --- 0.19726 0.19887 0.20106 0.20381 0.20584 Eigenvalues --- 0.21331 0.21606 0.23041 0.23579 0.24540 Eigenvalues --- 0.24924 0.24973 0.24995 0.24997 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25523 0.25905 0.26049 0.26107 Eigenvalues --- 0.26580 0.26860 0.26990 0.27478 0.27509 Eigenvalues --- 0.27603 0.27767 0.27821 0.28209 0.28244 Eigenvalues --- 0.28341 0.29146 0.30204 0.30319 0.30366 Eigenvalues --- 0.30524 0.30548 0.30580 0.30635 0.30639 Eigenvalues --- 0.30675 0.30726 0.30778 0.30890 0.30916 Eigenvalues --- 0.31042 0.31101 0.31139 0.31176 0.31259 Eigenvalues --- 0.31343 0.31622 0.31764 0.31782 0.31797 Eigenvalues --- 0.31861 0.31917 0.31929 0.31938 0.31942 Eigenvalues --- 0.32057 0.32281 0.33528 0.34631 0.35786 Eigenvalues --- 0.37803 0.38568 0.38861 0.39207 0.40138 Eigenvalues --- 0.40616 0.40765 0.40824 0.40937 0.41066 Eigenvalues --- 0.41285 0.41407 0.41674 0.42454 0.42748 Eigenvalues --- 0.42983 0.43256 0.43408 0.43617 0.43772 Eigenvalues --- 0.43991 0.44554 0.44645 0.46683 0.47216 Eigenvalues --- 0.50843 0.51221 0.52026 0.52247 0.52898 Eigenvalues --- 0.53156 0.53178 0.53310 0.53544 0.53980 Eigenvalues --- 0.54066 0.54124 0.54131 0.54190 0.54213 Eigenvalues --- 0.55590 0.78665 0.86965 0.89438 0.89944 Eigenvalues --- 0.90277 RFO step: Lambda=-1.47778503D-02 EMin= 2.94915006D-03 Quartic linear search produced a step of -0.26049. Iteration 1 RMS(Cart)= 0.25155223 RMS(Int)= 0.00665455 Iteration 2 RMS(Cart)= 0.04187615 RMS(Int)= 0.00020806 Iteration 3 RMS(Cart)= 0.00043463 RMS(Int)= 0.00015029 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015029 ITry= 1 IFail=0 DXMaxC= 1.23D+00 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53544 -0.00113 -0.00144 0.00422 0.00275 2.53820 R2 2.58906 0.00131 0.00027 0.00443 0.00467 2.59374 R3 2.83522 -0.00207 -0.00176 -0.00457 -0.00634 2.82888 R4 2.88262 -0.00021 0.00057 0.00125 0.00185 2.88447 R5 2.06492 0.00260 -0.00286 0.02630 0.02344 2.08836 R6 2.72986 0.00259 0.00041 0.00219 0.00260 2.73245 R7 2.61723 0.00181 0.00197 0.00423 0.00620 2.62343 R8 2.92365 0.00108 0.00072 0.00022 0.00096 2.92462 R9 2.06100 0.00244 -0.00283 0.02791 0.02508 2.08608 R10 2.68068 -0.00152 0.00101 -0.00884 -0.00783 2.67285 R11 2.83715 0.00020 -0.00006 -0.00226 -0.00232 2.83483 R12 2.07402 0.00222 -0.00177 0.02194 0.02017 2.09419 R13 2.70190 -0.00158 0.00098 -0.00956 -0.00857 2.69333 R14 2.04446 0.00108 -0.00141 0.01348 0.01207 2.05653 R15 2.71051 0.00195 -0.00098 0.00707 0.00609 2.71660 R16 1.83595 -0.00014 0.00036 -0.00303 -0.00267 1.83328 R17 1.83715 -0.00045 0.00029 -0.00364 -0.00334 1.83381 R18 2.53705 0.00169 0.00013 0.00865 0.00878 2.54583 R19 2.28676 0.00434 -0.00111 0.01526 0.01415 2.30091 R20 2.72065 -0.00040 -0.00043 -0.00181 -0.00224 2.71841 R21 2.06212 0.00125 -0.00181 0.01717 0.01536 2.07748 R22 2.06169 0.00124 -0.00185 0.01735 0.01549 2.07718 R23 2.05458 0.00161 -0.00222 0.02131 0.01909 2.07367 R24 2.89992 -0.00126 0.00075 -0.00447 -0.00387 2.89604 R25 2.06833 0.00218 -0.00179 0.02280 0.02101 2.08933 R26 2.70294 0.00115 0.00103 0.00827 0.00932 2.71226 R27 2.92018 -0.00068 -0.00104 -0.00118 -0.00222 2.91796 R28 2.93077 0.00405 -0.00226 0.01818 0.01614 2.94691 R29 2.06020 0.00281 -0.00292 0.03064 0.02772 2.08791 R30 2.71348 0.00224 0.00006 0.00389 0.00404 2.71752 R31 2.63645 0.00856 -0.00096 0.03017 0.02921 2.66566 R32 2.94245 0.00027 0.00131 -0.01130 -0.00996 2.93249 R33 2.05974 0.00187 -0.00246 0.02510 0.02265 2.08239 R34 2.69433 -0.00122 0.00072 -0.00866 -0.00793 2.68640 R35 2.89957 0.00038 -0.00044 -0.00255 -0.00320 2.89637 R36 2.06966 0.00273 -0.00236 0.02567 0.02331 2.09297 R37 2.66477 -0.00202 0.00056 -0.00671 -0.00616 2.65861 R38 2.06065 0.00202 -0.00235 0.02355 0.02120 2.08185 R39 2.71770 0.00068 -0.00126 0.01091 0.00965 2.72735 R40 1.83546 0.00060 0.00032 -0.00204 -0.00172 1.83374 R41 1.84404 0.00019 0.00001 -0.00152 -0.00150 1.84253 R42 2.51363 0.00145 0.00105 0.00100 0.00205 2.51567 R43 2.28295 0.00617 -0.00107 0.01871 0.01764 2.30059 R44 1.86333 -0.00182 0.00027 -0.00451 -0.00424 1.85909 R45 2.91711 -0.00360 -0.00418 0.02399 0.01980 2.93691 R46 2.06860 0.00170 -0.00230 0.02467 0.02237 2.09097 R47 2.69429 0.00012 -0.00005 -0.00151 -0.00158 2.69271 R48 2.87793 -0.00234 -0.00065 -0.01369 -0.01433 2.86360 R49 2.91530 -0.00028 0.00183 -0.00779 -0.00597 2.90932 R50 2.06200 0.00238 -0.00269 0.02574 0.02305 2.08505 R51 2.67865 0.00043 0.00185 -0.00613 -0.00435 2.67430 R52 2.65399 0.00145 0.00162 0.00114 0.00276 2.65675 R53 2.89441 0.00134 -0.00007 0.00335 0.00334 2.89776 R54 2.07014 0.00229 -0.00221 0.02306 0.02085 2.09099 R55 2.67775 0.00034 -0.00006 -0.00046 -0.00052 2.67723 R56 2.99263 0.00327 -0.00152 0.00091 -0.00055 2.99208 R57 2.07139 0.00387 -0.00223 0.02693 0.02469 2.09609 R58 2.66092 -0.00058 0.00113 -0.00304 -0.00191 2.65901 R59 2.05717 0.00056 -0.00210 0.01878 0.01668 2.07385 R60 2.69590 0.00218 -0.00070 0.00803 0.00733 2.70323 R61 1.84471 -0.00001 0.00037 -0.00292 -0.00255 1.84215 R62 1.83645 0.00562 -0.00016 0.00783 0.00767 1.84411 R63 2.51452 0.00057 0.00004 0.00865 0.00869 2.52321 R64 2.29565 0.00507 -0.00146 0.01576 0.01431 2.30996 R65 2.72859 -0.00039 -0.00086 0.00117 0.00031 2.72890 R66 2.05390 0.00169 -0.00222 0.02145 0.01924 2.07314 R67 2.06147 0.00118 -0.00176 0.01687 0.01511 2.07658 R68 2.06048 0.00131 -0.00173 0.01667 0.01494 2.07542 R69 2.93369 0.00049 0.00143 -0.00591 -0.00449 2.92920 R70 2.05797 0.00283 -0.00271 0.02920 0.02649 2.08446 R71 2.68591 -0.00170 0.00113 -0.00920 -0.00805 2.67786 R72 2.90513 -0.00027 -0.00129 -0.00135 -0.00264 2.90249 R73 2.93344 -0.00170 0.00084 -0.00983 -0.00898 2.92446 R74 2.05652 0.00244 -0.00293 0.02837 0.02544 2.08196 R75 2.73330 0.00051 0.00097 -0.00571 -0.00473 2.72857 R76 2.60095 0.00108 0.00038 0.00471 0.00508 2.60604 R77 2.91185 0.00081 0.00038 0.00112 0.00149 2.91334 R78 2.07122 0.00182 -0.00153 0.01870 0.01716 2.08839 R79 2.69373 -0.00049 0.00006 -0.00397 -0.00391 2.68982 R80 2.88911 0.00236 -0.00126 0.01482 0.01353 2.90264 R81 2.06359 0.00264 -0.00264 0.02754 0.02489 2.08848 R82 2.68087 -0.00177 0.00056 -0.00897 -0.00841 2.67246 R83 2.06873 0.00197 -0.00218 0.02119 0.01901 2.08774 R84 1.84207 -0.00065 -0.00019 -0.00197 -0.00215 1.83992 R85 1.83521 -0.00034 0.00038 -0.00338 -0.00299 1.83222 R86 1.85101 -0.00033 0.00002 -0.00319 -0.00316 1.84785 R87 2.53701 0.00210 0.00008 0.00985 0.00993 2.54694 R88 2.29032 0.00415 -0.00084 0.01322 0.01238 2.30269 R89 2.72479 -0.00050 -0.00044 -0.00292 -0.00336 2.72143 R90 2.06073 0.00131 -0.00186 0.01773 0.01587 2.07660 R91 2.05473 0.00164 -0.00220 0.02117 0.01897 2.07370 R92 2.06222 0.00134 -0.00178 0.01731 0.01553 2.07775 A1 2.15795 0.00038 -0.00055 0.00512 0.00458 2.16253 A2 2.12090 0.00115 -0.00005 0.00839 0.00834 2.12924 A3 2.00431 -0.00153 0.00057 -0.01351 -0.01293 1.99137 A4 1.92117 -0.00048 0.00180 -0.01023 -0.00842 1.91275 A5 1.92504 -0.00031 0.00186 0.00001 0.00192 1.92696 A6 1.93891 -0.00089 -0.00316 0.00107 -0.00212 1.93678 A7 1.89852 -0.00018 0.00216 -0.00540 -0.00323 1.89530 A8 1.94226 0.00129 -0.00183 0.02146 0.01964 1.96190 A9 1.83598 0.00062 -0.00086 -0.00679 -0.00767 1.82831 A10 1.90492 -0.00046 0.00344 -0.00969 -0.00617 1.89875 A11 1.87170 0.00024 -0.00091 0.00515 0.00423 1.87593 A12 1.95645 0.00013 -0.00104 0.00524 0.00418 1.96063 A13 1.89942 0.00054 -0.00064 0.00887 0.00821 1.90763 A14 1.95614 0.00011 0.00036 -0.00347 -0.00313 1.95301 A15 1.87229 -0.00054 -0.00141 -0.00529 -0.00668 1.86561 A16 1.93982 0.00071 0.00246 -0.00104 0.00147 1.94129 A17 1.85146 0.00050 0.00005 0.00751 0.00755 1.85900 A18 1.95777 -0.00087 0.00041 -0.00886 -0.00847 1.94930 A19 1.89970 -0.00037 -0.00076 0.00094 0.00015 1.89985 A20 1.87172 0.00014 -0.00102 0.00347 0.00245 1.87417 A21 1.94360 -0.00010 -0.00116 -0.00194 -0.00307 1.94053 A22 2.13135 -0.00018 0.00060 -0.00300 -0.00237 2.12898 A23 2.06354 0.00018 0.00068 0.00548 0.00615 2.06969 A24 2.08828 -0.00001 -0.00129 -0.00248 -0.00378 2.08450 A25 2.02520 -0.00053 0.00308 -0.01444 -0.01134 2.01386 A26 2.05795 -0.00027 0.00014 -0.00758 -0.00745 2.05050 A27 1.87959 0.00045 0.00146 -0.00368 -0.00222 1.87738 A28 1.88031 0.00006 0.00055 -0.00404 -0.00349 1.87682 A29 1.95230 -0.00129 -0.00092 0.00360 0.00267 1.95497 A30 2.15156 0.00169 -0.00103 0.01874 0.01771 2.16928 A31 2.17928 -0.00040 0.00194 -0.02230 -0.02036 2.15892 A32 2.00916 0.00121 -0.00099 0.01050 0.00951 2.01867 A33 1.92785 -0.00030 0.00087 -0.00569 -0.00484 1.92301 A34 1.92663 -0.00024 0.00064 -0.00429 -0.00366 1.92296 A35 1.84552 -0.00128 0.00042 -0.01351 -0.01313 1.83239 A36 1.90044 0.00057 -0.00067 0.00853 0.00785 1.90829 A37 1.93211 0.00061 -0.00062 0.00724 0.00658 1.93870 A38 1.93117 0.00059 -0.00061 0.00710 0.00646 1.93762 A39 1.88304 0.00174 0.00164 -0.00080 0.00049 1.88353 A40 1.96599 0.00146 -0.00086 0.01727 0.01663 1.98262 A41 1.96076 -0.00572 -0.00126 -0.04474 -0.04619 1.91457 A42 1.83533 -0.00143 -0.00165 -0.00159 -0.00328 1.83205 A43 1.86570 0.00084 0.00127 -0.00453 -0.00376 1.86194 A44 1.94455 0.00335 0.00100 0.03493 0.03623 1.98079 A45 1.88267 -0.00016 0.00631 -0.01536 -0.00925 1.87341 A46 1.90238 -0.00276 0.00058 -0.00112 -0.00109 1.90129 A47 2.01813 0.00992 -0.00573 0.01197 0.00534 2.02347 A48 1.92739 -0.00095 -0.00003 -0.03446 -0.03441 1.89298 A49 1.82551 -0.00416 0.00224 -0.02385 -0.02123 1.80429 A50 1.90596 -0.00212 -0.00316 0.05785 0.05442 1.96038 A51 1.94192 0.00156 -0.00037 0.01231 0.01216 1.95408 A52 1.88758 -0.00114 0.00077 0.00108 0.00157 1.88915 A53 1.97096 0.00440 -0.00373 0.01859 0.01474 1.98571 A54 1.88232 0.00121 0.00151 0.00849 0.00991 1.89223 A55 1.94909 -0.00740 0.00201 -0.04752 -0.04556 1.90353 A56 1.82506 0.00142 0.00003 0.00807 0.00811 1.83316 A57 1.92552 0.00148 0.00183 0.00208 0.00383 1.92935 A58 1.86289 0.00001 0.00143 0.00156 0.00300 1.86589 A59 1.98679 -0.00185 -0.00001 -0.01192 -0.01195 1.97484 A60 1.88582 -0.00107 0.00140 -0.01257 -0.01114 1.87467 A61 1.95629 0.00110 -0.00321 0.01973 0.01661 1.97291 A62 1.83934 0.00021 -0.00127 -0.00034 -0.00160 1.83775 A63 1.91551 -0.00184 0.00094 -0.01162 -0.01072 1.90479 A64 1.87111 0.00353 -0.00290 0.03123 0.02842 1.89952 A65 1.92390 -0.00119 0.00160 -0.01472 -0.01337 1.91053 A66 1.91874 -0.00123 0.00146 -0.00322 -0.00202 1.91671 A67 1.92242 0.00068 -0.00086 -0.00464 -0.00549 1.91693 A68 1.91153 0.00011 -0.00026 0.00380 0.00366 1.91519 A69 2.00467 0.00227 0.00121 -0.00451 -0.00330 2.00137 A70 2.12587 0.00537 -0.00740 0.06386 0.05646 2.18233 A71 1.89849 -0.00029 0.00043 -0.00564 -0.00521 1.89328 A72 1.89732 0.00177 -0.00107 0.01115 0.01008 1.90739 A73 2.01270 0.00584 0.00082 0.03936 0.04012 2.05281 A74 2.12085 -0.00370 -0.00160 -0.00383 -0.00549 2.11536 A75 2.14827 -0.00207 0.00109 -0.03465 -0.03362 2.11465 A76 1.93992 0.00461 0.00487 0.00949 0.01437 1.95429 A77 1.88411 0.00065 -0.00042 -0.00252 -0.00285 1.88125 A78 1.90298 0.00314 0.00043 0.01539 0.01570 1.91868 A79 1.96171 -0.00607 -0.00615 0.04080 0.03491 1.99662 A80 1.92859 -0.00125 0.00011 -0.01392 -0.01392 1.91468 A81 1.85972 0.00162 0.00032 -0.01255 -0.01250 1.84722 A82 1.92613 0.00180 0.00554 -0.02794 -0.02302 1.90311 A83 1.93673 0.00085 0.00049 0.00166 0.00220 1.93893 A84 1.97787 -0.00052 0.00228 -0.00601 -0.00386 1.97400 A85 1.86644 -0.00248 0.00035 -0.01365 -0.01332 1.85312 A86 1.83672 -0.00034 0.00044 -0.00010 0.00026 1.83698 A87 1.92508 0.00127 -0.00016 0.01735 0.01721 1.94229 A88 1.92184 0.00139 -0.00351 0.00206 -0.00140 1.92044 A89 1.94321 0.00027 0.00026 -0.00561 -0.00537 1.93784 A90 1.86861 0.00009 0.00150 -0.00846 -0.00701 1.86160 A91 1.95559 -0.00047 -0.00050 0.00491 0.00449 1.96008 A92 1.86179 0.00031 0.00016 0.00703 0.00729 1.86907 A93 1.89229 -0.00018 0.00015 -0.00178 -0.00175 1.89055 A94 1.94049 0.00002 -0.00155 0.00404 0.00249 1.94298 A95 1.95649 0.00015 0.00043 0.00602 0.00622 1.96272 A96 1.84595 0.00042 0.00277 0.00117 0.00407 1.85002 A97 1.84834 -0.00520 0.00044 -0.03481 -0.03416 1.81417 A98 1.88645 -0.00135 0.00177 -0.01140 -0.00971 1.87674 A99 1.97563 0.00414 -0.00281 0.01794 0.01520 1.99083 A100 1.94735 0.00162 -0.00234 0.02057 0.01813 1.96549 A101 1.84903 0.00061 -0.00096 0.05873 0.05750 1.90653 A102 1.97446 0.00273 -0.00186 -0.03039 -0.03163 1.94283 A103 1.91628 -0.00249 0.00101 -0.00615 -0.00582 1.91046 A104 1.90000 -0.00260 0.00376 -0.03012 -0.02624 1.87376 A105 1.89658 -0.00129 -0.00332 0.00577 0.00228 1.89886 A106 1.92459 0.00277 0.00121 0.00490 0.00589 1.93048 A107 1.98503 -0.00106 0.00048 -0.01086 -0.01009 1.97494 A108 2.08893 0.00024 -0.00039 -0.00308 -0.00347 2.08546 A109 1.86279 0.00214 -0.00114 0.01433 0.01318 1.87597 A110 1.82892 0.00962 0.00270 0.03660 0.03930 1.86821 A111 1.98914 0.00079 0.00200 -0.00766 -0.00628 1.98286 A112 2.11666 0.00159 -0.00155 0.02330 0.02109 2.13775 A113 2.17690 -0.00239 -0.00033 -0.01791 -0.01881 2.15809 A114 2.01806 -0.00031 -0.00370 0.02339 0.01969 2.03774 A115 1.84160 -0.00102 0.00086 -0.01376 -0.01293 1.82866 A116 1.92452 -0.00012 0.00073 -0.00478 -0.00407 1.92045 A117 1.92598 -0.00055 -0.00035 0.00033 -0.00003 1.92595 A118 1.93224 0.00063 -0.00043 0.00638 0.00591 1.93815 A119 1.93293 0.00072 0.00005 0.00452 0.00455 1.93748 A120 1.90610 0.00029 -0.00079 0.00668 0.00587 1.91197 A121 1.88416 0.00002 0.00168 -0.00375 -0.00206 1.88210 A122 1.96908 0.00071 -0.00229 0.01260 0.01029 1.97937 A123 1.94313 -0.00043 0.00273 -0.01089 -0.00819 1.93495 A124 1.84433 -0.00018 -0.00012 -0.00457 -0.00468 1.83965 A125 1.88946 -0.00023 -0.00091 0.00139 0.00047 1.88993 A126 1.92879 0.00008 -0.00115 0.00498 0.00386 1.93265 A127 1.93606 -0.00013 0.00174 -0.00684 -0.00513 1.93094 A128 1.90863 -0.00022 -0.00163 0.00573 0.00408 1.91272 A129 1.96031 -0.00035 -0.00074 0.00612 0.00535 1.96566 A130 1.88836 0.00060 0.00175 0.00443 0.00620 1.89457 A131 1.86862 0.00077 -0.00174 0.01312 0.01140 1.88001 A132 1.90000 -0.00063 0.00072 -0.02292 -0.02215 1.87784 A133 1.94806 0.00016 0.00055 -0.00338 -0.00285 1.94521 A134 1.89375 0.00028 0.00055 -0.00015 0.00039 1.89413 A135 1.88494 -0.00099 -0.00015 -0.00525 -0.00538 1.87956 A136 1.89594 0.00013 -0.00101 0.00889 0.00790 1.90384 A137 1.91364 0.00071 0.00007 0.00542 0.00547 1.91912 A138 1.92765 -0.00030 0.00001 -0.00582 -0.00585 1.92181 A139 1.92584 -0.00037 0.00049 -0.00361 -0.00315 1.92270 A140 1.85901 0.00100 0.00145 0.00673 0.00815 1.86716 A141 1.95124 -0.00149 0.00099 -0.00989 -0.00889 1.94235 A142 1.88643 -0.00081 0.00183 -0.01042 -0.00854 1.87789 A143 1.98180 0.00221 -0.00418 0.02517 0.02104 2.00284 A144 1.85268 -0.00060 -0.00022 -0.00941 -0.00959 1.84309 A145 1.90875 -0.00091 0.00289 -0.01831 -0.01533 1.89343 A146 1.90280 0.00247 -0.00523 0.03569 0.03035 1.93315 A147 1.91022 -0.00037 0.00178 -0.00149 -0.00014 1.91008 A148 1.89617 -0.00152 0.00065 -0.01187 -0.01116 1.88502 A149 1.92912 -0.00024 0.00102 -0.01336 -0.01233 1.91679 A150 1.91651 0.00061 -0.00124 0.00990 0.00844 1.92495 A151 2.00840 0.00009 0.00268 -0.01104 -0.00840 2.00000 A152 1.86207 -0.00026 -0.00241 0.01111 0.00870 1.87077 A153 1.85972 0.00017 0.00058 -0.00132 -0.00074 1.85899 A154 1.89377 0.00078 0.00030 0.00355 0.00385 1.89762 A155 1.93105 -0.00042 -0.00157 0.00838 0.00680 1.93785 A156 2.18819 0.00186 -0.00015 0.01620 0.01604 2.20423 A157 2.16389 -0.00144 0.00172 -0.02449 -0.02278 2.14111 A158 2.01634 0.00098 -0.00039 0.00822 0.00783 2.02416 A159 1.92416 -0.00001 0.00070 -0.00314 -0.00246 1.92170 A160 1.84724 -0.00114 0.00055 -0.01274 -0.01222 1.83501 A161 1.92825 -0.00018 0.00107 -0.00603 -0.00498 1.92326 A162 1.93260 0.00044 -0.00073 0.00659 0.00584 1.93844 A163 1.90231 0.00037 -0.00078 0.00755 0.00676 1.90907 A164 1.92910 0.00049 -0.00077 0.00720 0.00640 1.93550 D1 -0.05486 0.00027 0.00252 0.00427 0.00680 -0.04806 D2 3.08279 0.00024 0.00195 0.00362 0.00558 3.08837 D3 3.07839 0.00018 -0.00073 0.00509 0.00436 3.08276 D4 -0.06714 0.00014 -0.00130 0.00444 0.00314 -0.06400 D5 -0.28279 -0.00044 -0.00203 -0.00760 -0.00961 -0.29240 D6 2.86664 -0.00036 0.00103 -0.00847 -0.00744 2.85920 D7 -3.07945 -0.00037 0.00516 -0.01629 -0.01115 -3.09060 D8 0.05306 -0.00024 0.00464 -0.01240 -0.00776 0.04530 D9 0.05449 -0.00045 0.00217 -0.01546 -0.01330 0.04119 D10 -3.09619 -0.00032 0.00165 -0.01157 -0.00990 -3.10609 D11 1.04404 -0.00071 0.01749 -0.03812 -0.02063 1.02341 D12 -1.01087 -0.00125 0.01691 -0.04633 -0.02941 -1.04028 D13 -3.06141 -0.00082 0.01976 -0.04603 -0.02626 -3.08767 D14 -1.05100 0.00001 0.01240 -0.02489 -0.01250 -1.06350 D15 -3.10592 -0.00053 0.01182 -0.03310 -0.02128 -3.12720 D16 1.12673 -0.00009 0.01467 -0.03279 -0.01813 1.10860 D17 -3.07980 -0.00003 0.01422 -0.01718 -0.00297 -3.08277 D18 1.14847 -0.00056 0.01365 -0.02539 -0.01175 1.13672 D19 -0.90206 -0.00013 0.01649 -0.02509 -0.00861 -0.91067 D20 0.83992 0.00055 -0.00545 0.01857 0.01314 0.85306 D21 -1.26873 0.00144 -0.01026 0.03459 0.02435 -1.24438 D22 2.93203 -0.00031 -0.00873 0.01589 0.00717 2.93920 D23 -2.63417 -0.00056 -0.00125 -0.01142 -0.01265 -2.64682 D24 -0.48691 -0.00090 -0.00245 -0.00853 -0.01096 -0.49787 D25 1.56612 -0.00009 -0.00131 -0.00795 -0.00930 1.55682 D26 0.71641 0.00019 -0.01001 0.01457 0.00458 0.72099 D27 2.77866 0.00042 -0.00956 0.01959 0.01006 2.78873 D28 -1.37889 0.00012 -0.01071 0.01691 0.00620 -1.37268 D29 2.75379 0.00053 -0.00953 0.02031 0.01079 2.76457 D30 -1.46714 0.00077 -0.00909 0.02533 0.01627 -1.45087 D31 0.65849 0.00046 -0.01024 0.02265 0.01241 0.67090 D32 -1.46151 0.00028 -0.01148 0.01739 0.00590 -1.45561 D33 0.60075 0.00051 -0.01103 0.02241 0.01138 0.61213 D34 2.72638 0.00021 -0.01218 0.01973 0.00753 2.73391 D35 -0.82096 0.00011 -0.00136 0.00384 0.00244 -0.81852 D36 1.32816 -0.00031 0.00266 -0.00757 -0.00488 1.32328 D37 -2.87115 0.00008 0.00118 -0.00209 -0.00090 -2.87204 D38 -0.19149 0.00006 0.00392 -0.00837 -0.00444 -0.19592 D39 2.95410 0.00009 0.00449 -0.00772 -0.00323 2.95087 D40 -2.22435 -0.00074 0.00290 -0.01747 -0.01457 -2.23892 D41 0.92123 -0.00070 0.00347 -0.01683 -0.01336 0.90787 D42 1.95414 -0.00049 0.00528 -0.01769 -0.01240 1.94174 D43 -1.18346 -0.00045 0.00585 -0.01705 -0.01119 -1.19465 D44 -1.14829 -0.00003 0.00380 -0.01034 -0.00652 -1.15482 D45 3.00041 -0.00047 0.00116 -0.00585 -0.00473 2.99568 D46 0.92379 -0.00004 0.00335 -0.00804 -0.00467 0.91912 D47 2.18953 -0.00023 -0.01674 0.00887 -0.00764 2.18189 D48 -2.01027 -0.00067 -0.01618 0.01684 0.00055 -2.00972 D49 0.06914 0.00089 -0.01733 0.03174 0.01428 0.08342 D50 3.14125 0.00018 0.00059 0.00306 0.00363 -3.13831 D51 0.00891 0.00003 0.00115 -0.00116 0.00002 0.00894 D52 -1.06233 -0.00018 -0.00002 -0.00196 -0.00196 -1.06428 D53 1.04044 0.00019 0.00013 0.00221 0.00232 1.04275 D54 3.12975 0.00001 0.00000 0.00044 0.00043 3.13018 D55 -2.84662 0.00220 -0.00147 0.04747 0.04587 -2.80075 D56 1.38263 -0.00027 0.00064 0.01826 0.01887 1.40150 D57 -0.72534 -0.00005 0.00058 0.01857 0.01912 -0.70622 D58 1.41868 0.00205 0.00001 0.04026 0.04018 1.45886 D59 -0.63526 -0.00042 0.00213 0.01105 0.01318 -0.62207 D60 -2.74322 -0.00020 0.00207 0.01137 0.01343 -2.72980 D61 -0.79458 0.00102 0.00040 0.01550 0.01598 -0.77860 D62 -2.84852 -0.00145 0.00251 -0.01371 -0.01102 -2.85953 D63 1.32670 -0.00123 0.00245 -0.01339 -0.01077 1.31593 D64 -0.47183 0.00096 0.00033 -0.00182 -0.00161 -0.47344 D65 -2.51819 -0.00103 -0.00019 -0.00886 -0.00890 -2.52709 D66 1.75005 -0.00284 -0.00124 -0.01961 -0.02056 1.72949 D67 2.53963 -0.00176 0.00277 -0.02931 -0.02697 2.51266 D68 -0.65659 -0.00047 0.01198 -0.01290 -0.00121 -0.65780 D69 -1.68124 -0.00233 0.00485 -0.05840 -0.05350 -1.73474 D70 1.40573 -0.00104 0.01406 -0.04199 -0.02773 1.37799 D71 0.31492 -0.00185 0.00413 -0.04502 -0.04073 0.27418 D72 -2.88130 -0.00056 0.01334 -0.02861 -0.01497 -2.89627 D73 1.41134 -0.00050 0.00185 -0.02877 -0.02680 1.38454 D74 -0.65294 -0.00219 -0.00027 -0.04696 -0.04718 -0.70013 D75 -2.66388 -0.00570 0.00130 -0.06794 -0.06663 -2.73051 D76 -0.68179 0.00230 -0.00222 0.02222 0.02002 -0.66177 D77 -2.74607 0.00062 -0.00433 0.00403 -0.00037 -2.74644 D78 1.52617 -0.00289 -0.00277 -0.01695 -0.01981 1.50636 D79 -2.83618 0.00010 0.00554 -0.06240 -0.05671 -2.89289 D80 1.38273 -0.00159 0.00342 -0.08059 -0.07709 1.30563 D81 -0.62821 -0.00509 0.00499 -0.10156 -0.09653 -0.72475 D82 1.17340 -0.00346 0.00026 -0.02555 -0.02524 1.14816 D83 -0.89186 -0.00102 -0.00781 0.01428 0.00616 -0.88569 D84 -2.89003 0.00571 -0.00868 0.02912 0.02122 -2.86881 D85 1.62272 -0.00520 -0.05746 -0.03088 -0.08789 1.53482 D86 -2.59290 -0.00274 -0.05134 -0.05966 -0.11083 -2.70373 D87 -0.52979 -0.00709 -0.05173 -0.08462 -0.13696 -0.66675 D88 -0.36222 0.00007 0.00433 -0.01550 -0.01115 -0.37338 D89 1.68251 -0.00042 0.00781 -0.02847 -0.02068 1.66183 D90 -2.57902 -0.00118 0.00717 -0.03442 -0.02725 -2.60627 D91 1.70522 0.00033 0.00600 -0.00184 0.00426 1.70948 D92 -2.53323 -0.00016 0.00948 -0.01481 -0.00527 -2.53851 D93 -0.51158 -0.00091 0.00883 -0.02076 -0.01183 -0.52341 D94 -2.58216 -0.00120 0.00802 -0.01254 -0.00453 -2.58669 D95 -0.53743 -0.00169 0.01150 -0.02551 -0.01406 -0.55149 D96 1.48423 -0.00244 0.01085 -0.03146 -0.02063 1.46360 D97 -1.23707 0.00029 -0.00147 -0.00120 -0.00272 -1.23978 D98 0.96707 -0.00011 -0.00332 -0.00844 -0.01170 0.95537 D99 2.99801 -0.00147 -0.00052 -0.01693 -0.01746 2.98055 D100 -1.04368 0.00010 -0.00440 -0.00893 -0.01338 -1.05705 D101 1.03763 -0.00073 -0.00418 -0.00628 -0.01052 1.02711 D102 -3.13104 -0.00060 -0.00449 -0.01164 -0.01626 3.13588 D103 -3.07416 -0.00011 -0.00796 -0.00472 -0.01264 -3.08680 D104 -0.99285 -0.00093 -0.00774 -0.00207 -0.00979 -1.00264 D105 1.12166 -0.00080 -0.00805 -0.00742 -0.01553 1.10613 D106 1.18996 -0.00032 -0.00548 -0.00766 -0.01306 1.17690 D107 -3.01192 -0.00114 -0.00526 -0.00501 -0.01021 -3.02213 D108 -0.89740 -0.00101 -0.00556 -0.01037 -0.01595 -0.91335 D109 1.44620 0.00043 -0.00925 0.00942 0.00011 1.44632 D110 -0.75449 -0.00100 -0.00904 -0.00022 -0.00921 -0.76369 D111 -2.80157 -0.00041 -0.00831 0.00480 -0.00350 -2.80507 D112 2.34176 -0.01264 -0.03666 -0.07289 -0.10913 2.23264 D113 -1.86128 -0.01389 -0.03373 -0.08891 -0.12310 -1.98438 D114 0.29684 -0.01019 -0.03273 -0.10894 -0.14164 0.15520 D115 -0.05885 -0.00143 0.00170 0.00239 0.00388 -0.05497 D116 3.13833 -0.00269 -0.00764 -0.01544 -0.02286 3.11547 D117 -2.92880 0.00226 -0.00297 -0.01344 -0.01680 -2.94560 D118 1.22585 0.00008 -0.00226 0.00521 0.00290 1.22875 D119 -0.87070 -0.00097 -0.00395 0.01361 0.00973 -0.86098 D120 1.25862 0.00158 -0.00310 -0.00404 -0.00734 1.25128 D121 -0.86991 -0.00060 -0.00239 0.01461 0.01236 -0.85755 D122 -2.96646 -0.00166 -0.00408 0.02301 0.01919 -2.94728 D123 -0.88287 0.00115 -0.00630 -0.00689 -0.01367 -0.89653 D124 -3.01140 -0.00103 -0.00558 0.01176 0.00603 -3.00537 D125 1.17523 -0.00208 -0.00727 0.02017 0.01286 1.18809 D126 1.23808 0.00179 -0.00565 0.02095 0.01506 1.25314 D127 -0.83001 -0.00018 -0.00547 0.02289 0.01736 -0.81265 D128 -2.88241 -0.00251 -0.00942 0.06410 0.05418 -2.82823 D129 2.25860 0.00154 0.00046 0.02817 0.02872 2.28731 D130 -0.91501 0.00120 0.00978 -0.04693 -0.03747 -0.95247 D131 -1.96419 -0.00004 -0.00319 0.03996 0.03677 -1.92742 D132 1.14539 -0.00038 0.00612 -0.03514 -0.02942 1.11597 D133 0.13021 0.00043 0.00030 0.00010 0.00091 0.13112 D134 -3.04340 0.00009 0.00961 -0.07500 -0.06527 -3.10867 D135 1.43211 0.00001 0.00348 -0.00990 -0.00631 1.42579 D136 -0.59663 -0.00056 0.00226 -0.01036 -0.00811 -0.60474 D137 -2.72850 -0.00036 0.00349 -0.01273 -0.00924 -2.73774 D138 -0.62991 0.00020 0.00103 -0.00694 -0.00560 -0.63550 D139 -2.65864 -0.00037 -0.00018 -0.00740 -0.00739 -2.66603 D140 1.49267 -0.00017 0.00105 -0.00977 -0.00853 1.48415 D141 -2.75081 0.00049 0.00378 0.00367 0.00756 -2.74325 D142 1.50363 -0.00008 0.00257 0.00321 0.00577 1.50940 D143 -0.62824 0.00013 0.00380 0.00084 0.00463 -0.62361 D144 -0.43133 0.00085 0.00469 -0.00951 -0.00485 -0.43618 D145 -2.55050 0.00033 0.00243 -0.00800 -0.00549 -2.55598 D146 1.65821 -0.00168 0.00416 -0.02951 -0.02529 1.63291 D147 -2.49519 -0.00256 -0.00304 -0.04660 -0.04961 -2.54480 D148 -0.38749 -0.00232 -0.00233 -0.04297 -0.04533 -0.43282 D149 1.63208 -0.00118 -0.00393 -0.03173 -0.03567 1.59641 D150 0.89960 0.00084 -0.00749 0.04204 0.03472 0.93433 D151 2.95153 -0.00045 -0.00342 0.03224 0.02882 2.98034 D152 -1.26280 -0.00086 -0.00456 0.03974 0.03523 -1.22757 D153 2.93252 0.00127 -0.00546 0.03306 0.02774 2.96025 D154 -1.29874 -0.00002 -0.00139 0.02325 0.02183 -1.27692 D155 0.77012 -0.00043 -0.00253 0.03075 0.02824 0.79836 D156 -1.25938 0.00137 -0.00713 0.04079 0.03381 -1.22558 D157 0.79254 0.00009 -0.00306 0.03098 0.02790 0.82044 D158 2.86141 -0.00033 -0.00420 0.03848 0.03431 2.89571 D159 1.04911 -0.00110 0.00821 -0.03884 -0.03062 1.01850 D160 -3.08253 -0.00119 0.00831 -0.04394 -0.03567 -3.11819 D161 -1.04119 -0.00091 0.00770 -0.03417 -0.02644 -1.06763 D162 -2.20695 -0.00154 0.00637 -0.07681 -0.07064 -2.27759 D163 -0.15644 -0.00084 0.00651 -0.04198 -0.03539 -0.19183 D164 1.92270 -0.00236 0.00550 -0.05048 -0.04511 1.87759 D165 2.04863 -0.00132 0.00164 -0.07464 -0.07311 1.97553 D166 -2.18404 -0.00062 0.00177 -0.03981 -0.03786 -2.22190 D167 -0.10490 -0.00214 0.00077 -0.04831 -0.04758 -0.15248 D168 -0.11750 -0.00524 0.00526 -0.10494 -0.09982 -0.21732 D169 1.93301 -0.00454 0.00539 -0.07011 -0.06457 1.86844 D170 -2.27104 -0.00607 0.00438 -0.07861 -0.07429 -2.34533 D171 -3.12343 -0.00002 -0.01543 0.00909 -0.00639 -3.12982 D172 1.00940 0.00085 -0.01453 0.01474 0.00045 1.00985 D173 -1.12310 -0.00165 -0.01307 0.00096 -0.01230 -1.13540 D174 2.51558 -0.00054 -0.02165 0.00718 -0.01438 2.50120 D175 -1.69665 -0.00146 -0.02229 0.00312 -0.01928 -1.71594 D176 0.39990 0.00056 -0.02590 0.03601 0.01014 0.41004 D177 3.12721 -0.00005 0.00903 -0.04781 -0.03813 3.08908 D178 0.01891 0.00021 -0.00066 0.02940 0.02809 0.04700 D179 3.11339 -0.00009 -0.00296 0.00497 0.00200 3.11539 D180 -1.08262 0.00001 -0.00259 0.00202 -0.00054 -1.08316 D181 1.02463 -0.00006 -0.00333 0.00746 0.00412 1.02875 D182 -2.65074 0.00103 -0.00499 0.01746 0.01245 -2.63829 D183 1.55737 -0.00053 -0.00072 -0.00808 -0.00878 1.54859 D184 -0.54656 -0.00017 -0.00023 -0.00456 -0.00478 -0.55133 D185 1.60112 0.00084 -0.00458 0.01823 0.01362 1.61475 D186 -0.47395 -0.00073 -0.00031 -0.00730 -0.00761 -0.48156 D187 -2.57788 -0.00036 0.00018 -0.00378 -0.00360 -2.58148 D188 -0.57917 0.00051 -0.00342 0.01046 0.00703 -0.57214 D189 -2.65424 -0.00105 0.00085 -0.01507 -0.01420 -2.66844 D190 1.52502 -0.00069 0.00134 -0.01155 -0.01019 1.51482 D191 -0.64191 0.00048 -0.00065 0.00810 0.00746 -0.63445 D192 -2.69679 0.00018 -0.00137 0.00871 0.00735 -2.68943 D193 1.54617 0.00051 0.00034 0.00712 0.00749 1.55366 D194 -1.82470 0.00066 -0.00735 0.02339 0.01599 -1.80871 D195 1.30593 0.00096 -0.00601 0.03242 0.02642 1.33235 D196 0.24370 0.00029 -0.00425 0.01327 0.00899 0.25269 D197 -2.90886 0.00059 -0.00291 0.02229 0.01943 -2.88943 D198 2.25581 -0.00002 -0.00552 0.01129 0.00575 2.26156 D199 -0.89675 0.00028 -0.00418 0.02032 0.01618 -0.88057 D200 1.62684 -0.00003 0.00382 -0.00594 -0.00211 1.62474 D201 -0.46172 -0.00047 0.00438 -0.01477 -0.01039 -0.47211 D202 -2.55158 0.00030 0.00414 -0.00473 -0.00058 -2.55216 D203 -0.45454 -0.00055 0.00162 -0.01083 -0.00919 -0.46373 D204 -2.54311 -0.00099 0.00218 -0.01966 -0.01747 -2.56058 D205 1.65022 -0.00022 0.00195 -0.00962 -0.00766 1.64256 D206 -2.56588 0.00062 0.00231 0.01019 0.01251 -2.55338 D207 1.62873 0.00018 0.00287 0.00135 0.00423 1.63296 D208 -0.46113 0.00095 0.00263 0.01140 0.01404 -0.44709 D209 1.14823 0.00080 -0.00033 0.00525 0.00493 1.15316 D210 -0.96241 0.00073 -0.00254 0.00747 0.00494 -0.95747 D211 -2.98736 -0.00017 -0.00182 0.00176 -0.00001 -2.98737 D212 0.78030 -0.00172 0.01908 -0.06356 -0.04451 0.73580 D213 2.90959 -0.00158 0.01962 -0.05943 -0.03975 2.86984 D214 -1.33600 -0.00078 0.02111 -0.05900 -0.03793 -1.37392 D215 -0.59859 0.00006 -0.00063 0.00092 0.00031 -0.59828 D216 1.44483 -0.00052 0.00265 -0.00951 -0.00687 1.43796 D217 -2.82192 -0.00143 0.00376 -0.02196 -0.01821 -2.84012 D218 1.48869 0.00059 -0.00027 0.00442 0.00415 1.49284 D219 -2.75108 0.00000 0.00300 -0.00602 -0.00302 -2.75410 D220 -0.73464 -0.00090 0.00412 -0.01847 -0.01436 -0.74900 D221 -2.68648 0.00073 -0.00083 0.00606 0.00525 -2.68122 D222 -0.64306 0.00014 0.00244 -0.00438 -0.00192 -0.64498 D223 1.37338 -0.00076 0.00355 -0.01683 -0.01326 1.36012 D224 -3.02429 0.00006 -0.00361 0.00928 0.00570 -3.01859 D225 -0.89815 0.00006 -0.00299 0.00516 0.00216 -0.89599 D226 1.19056 0.00049 -0.00419 0.01594 0.01173 1.20229 D227 -0.99334 0.00085 -0.00015 0.01185 0.01179 -0.98155 D228 1.08547 0.00030 0.00068 0.00350 0.00413 1.08960 D229 -3.08601 -0.00057 0.00157 -0.01422 -0.01278 -3.09879 D230 -3.01970 0.00032 -0.00323 0.01173 0.00861 -3.01109 D231 -0.94089 -0.00024 -0.00240 0.00338 0.00095 -0.93994 D232 1.17082 -0.00110 -0.00151 -0.01434 -0.01596 1.15486 D233 1.21298 0.00028 -0.00167 0.01533 0.01379 1.22677 D234 -2.99139 -0.00028 -0.00084 0.00698 0.00613 -2.98526 D235 -0.87968 -0.00115 0.00005 -0.01074 -0.01078 -0.89046 D236 1.30337 -0.00139 -0.00072 -0.03064 -0.03142 1.27195 D237 -0.88949 -0.00145 0.00114 -0.03787 -0.03673 -0.92622 D238 -2.95951 -0.00132 0.00139 -0.03319 -0.03175 -2.99126 D239 3.12733 0.00025 0.00392 0.00235 0.00616 3.13350 D240 -0.00348 -0.00006 0.00261 -0.00682 -0.00411 -0.00759 D241 1.02465 0.00020 -0.00027 0.00318 0.00289 1.02754 D242 3.11536 0.00006 -0.00045 0.00188 0.00142 3.11678 D243 -1.07910 -0.00013 -0.00046 -0.00029 -0.00073 -1.07983 Item Value Threshold Converged? Maximum Force 0.013886 0.000450 NO RMS Force 0.002054 0.000300 NO Maximum Displacement 1.225971 0.001800 NO RMS Displacement 0.286624 0.001200 NO Predicted change in Energy=-1.017259D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 05:48:39 2014, MaxMem= 1048576000 cpu: 2.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.419149 -0.311600 -1.052731 2 6 0 5.586652 0.691228 0.092961 3 6 0 5.641035 1.845816 -0.903959 4 6 0 7.122225 2.151834 -1.232013 5 6 0 7.914154 0.888537 -1.397267 6 1 0 5.185783 2.725887 -0.417305 7 1 0 7.124446 2.704152 -2.192764 8 1 0 8.922527 0.938758 -1.803452 9 1 0 6.143962 0.964530 1.007282 10 8 0 6.187258 -0.494732 -0.475853 11 8 0 4.273892 0.328481 0.361914 12 8 0 4.885385 1.584602 -2.070716 13 1 0 5.109505 0.689562 -2.370417 14 8 0 7.744145 2.912218 -0.199363 15 1 0 7.317976 3.783846 -0.181016 16 6 0 8.179576 -1.579837 -1.285688 17 8 0 7.471384 -2.667041 -0.923209 18 8 0 9.302813 -1.630222 -1.752947 19 6 0 8.131529 -3.931372 -1.110345 20 1 0 8.366061 -4.083040 -2.173628 21 1 0 9.060916 -3.964233 -0.524347 22 1 0 7.414503 -4.681472 -0.753453 23 6 0 2.886170 0.563901 2.331289 24 6 0 1.479087 -0.390080 0.610535 25 6 0 2.246007 -1.747818 0.595625 26 6 0 3.535924 -1.695192 1.456695 27 6 0 3.994808 -0.245634 1.649973 28 1 0 2.927499 0.351878 3.415608 29 1 0 2.531012 -1.971556 -0.445053 30 1 0 3.273124 -2.095565 2.455351 31 1 0 4.907030 -0.223434 2.267247 32 1 0 1.992995 0.286148 -0.096123 33 8 0 1.563435 0.179080 1.928458 34 8 0 0.154977 -0.424071 0.125368 35 8 0 1.457159 -2.856115 1.008285 36 1 0 1.300114 -2.783294 1.963093 37 8 0 4.556261 -2.536331 0.976388 38 1 0 5.039932 -2.080767 0.262805 39 6 0 3.165928 2.073202 2.163797 40 8 0 2.120450 2.879343 1.992613 41 8 0 4.299391 2.514251 2.217132 42 6 0 -2.066876 0.403806 0.720595 43 6 0 -3.505895 -0.800761 -0.727603 44 6 0 -3.193591 -1.946493 0.252178 45 6 0 -1.682704 -2.082796 0.475873 46 6 0 -1.011917 -0.719592 0.921607 47 1 0 -2.855596 0.267475 1.484571 48 1 0 -3.536143 -2.880468 -0.232283 49 1 0 -1.560976 -2.803521 1.310179 50 1 0 -0.731450 -0.755664 1.981982 51 1 0 -3.384279 -1.128887 -1.774002 52 8 0 -2.637450 0.307024 -0.581509 53 8 0 -4.831191 -0.411605 -0.465537 54 8 0 -3.815329 -1.761404 1.511665 55 1 0 -4.775812 -1.697853 1.357652 56 8 0 -1.202758 -2.585367 -0.747632 57 1 0 -0.238538 -2.700479 -0.651002 58 6 0 -1.532955 1.807418 0.923295 59 8 0 -1.852545 2.648756 -0.063032 60 8 0 -0.960345 2.150480 1.947323 61 6 0 -1.435029 4.022285 0.093288 62 1 0 -1.768959 4.522360 -0.824294 63 1 0 -1.913343 4.462639 0.979201 64 1 0 -0.343311 4.080008 0.198211 65 6 0 -7.104326 -0.471031 -1.292820 66 6 0 -7.218133 1.218647 0.418289 67 6 0 -6.171808 2.141229 -0.251775 68 6 0 -5.697656 1.568409 -1.602261 69 6 0 -5.660305 0.034008 -1.542704 70 1 0 -7.590540 -0.603289 -2.274052 71 1 0 -5.303392 2.236865 0.424991 72 1 0 -6.452109 1.855174 -2.357231 73 1 0 -5.279024 -0.377196 -2.494587 74 1 0 -6.728604 0.514554 1.109965 75 8 0 -7.913224 0.459450 -0.594285 76 8 0 -8.163807 1.921638 1.134735 77 1 0 -8.411851 2.696875 0.600447 78 8 0 -6.780143 3.412706 -0.450060 79 1 0 -6.153795 3.939863 -0.969536 80 8 0 -4.490586 2.174308 -2.021599 81 1 0 -3.760831 1.839480 -1.463462 82 6 0 -7.092431 -1.828350 -0.574055 83 8 0 -7.372047 -2.831308 -1.429865 84 8 0 -6.865113 -2.016475 0.608213 85 1 0 1.274211 2.379806 1.945878 86 6 0 -7.378695 -4.157028 -0.867398 87 1 0 -8.118505 -4.219949 -0.057289 88 1 0 -7.647601 -4.820010 -1.699461 89 1 0 -6.383340 -4.406907 -0.472777 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1188671 0.0227178 0.0208019 Leave Link 202 at Thu Mar 27 05:48:39 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7686.7571308135 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 05:48:39 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 721 721 721 721 721 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 05:48:41 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 05:48:41 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= 0.009741 -0.007999 -0.006335 Rot= 0.999991 0.003878 -0.001678 0.000183 Ang= 0.48 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86246323240 Leave Link 401 at Thu Mar 27 05:48:47 2014, MaxMem= 1048576000 cpu: 42.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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= 630000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.70982984928 DIIS: error= 4.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.70982984928 IErMin= 1 ErrMin= 4.73D-03 ErrMax= 4.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-01 BMatP= 1.39D-01 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.73D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.405 Goal= None Shift= 0.000 GapD= 1.405 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.60D-04 MaxDP=3.30D-02 OVMax= 4.12D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 7.59D-04 CP: 9.97D-01 E= -2856.96091599989 Delta-E= -0.251086150618 Rises=F Damp=F DIIS: error= 1.15D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96091599989 IErMin= 2 ErrMin= 1.15D-03 ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-03 BMatP= 1.39D-01 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.15D-02 Coeff-Com: -0.208D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.206D-01 0.102D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.98D-04 MaxDP=1.63D-02 DE=-2.51D-01 OVMax= 1.66D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.95D-04 CP: 9.97D-01 1.04D+00 E= -2856.95719947772 Delta-E= 0.003716522177 Rises=F Damp=F DIIS: error= 2.59D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96091599989 IErMin= 2 ErrMin= 1.15D-03 ErrMax= 2.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-02 BMatP= 4.98D-03 IDIUse=3 WtCom= 1.64D-01 WtEn= 8.36D-01 Coeff-Com: -0.462D-01 0.652D+00 0.394D+00 Coeff-En: 0.000D+00 0.637D+00 0.363D+00 Coeff: -0.758D-02 0.639D+00 0.368D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=1.31D-02 DE= 3.72D-03 OVMax= 1.39D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 4.35D-05 CP: 9.97D-01 1.07D+00 4.45D-01 E= -2856.96607071960 Delta-E= -0.008871241880 Rises=F Damp=F DIIS: error= 4.95D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96607071960 IErMin= 4 ErrMin= 4.95D-04 ErrMax= 4.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-04 BMatP= 4.98D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.95D-03 Coeff-Com: -0.222D-01 0.258D+00 0.191D+00 0.573D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.221D-01 0.257D+00 0.190D+00 0.576D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.44D-05 MaxDP=2.98D-03 DE=-8.87D-03 OVMax= 3.93D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.02D-05 CP: 9.97D-01 1.08D+00 4.67D-01 7.24D-01 E= -2856.96621930531 Delta-E= -0.000148585714 Rises=F Damp=F DIIS: error= 2.85D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96621930531 IErMin= 5 ErrMin= 2.85D-04 ErrMax= 2.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-05 BMatP= 2.67D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 Coeff-Com: -0.712D-02 0.654D-01 0.620D-01 0.389D+00 0.490D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.265D+00 0.735D+00 Coeff: -0.710D-02 0.652D-01 0.618D-01 0.389D+00 0.491D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=1.34D-03 DE=-1.49D-04 OVMax= 1.85D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 6.19D-06 CP: 9.97D-01 1.08D+00 4.69D-01 8.20D-01 6.53D-01 E= -2856.96628864191 Delta-E= -0.000069336596 Rises=F Damp=F DIIS: error= 3.35D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96628864191 IErMin= 6 ErrMin= 3.35D-05 ErrMax= 3.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-06 BMatP= 9.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.988D-03 0.279D-02 0.854D-02 0.122D+00 0.233D+00 0.635D+00 Coeff: -0.988D-03 0.279D-02 0.854D-02 0.122D+00 0.233D+00 0.635D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.93D-06 MaxDP=1.92D-04 DE=-6.93D-05 OVMax= 2.59D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.96584703253 Delta-E= 0.000441609376 Rises=F Damp=F DIIS: error= 6.90D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96584703253 IErMin= 1 ErrMin= 6.90D-05 ErrMax= 6.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-06 BMatP= 7.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.93D-06 MaxDP=1.92D-04 DE= 4.42D-04 OVMax= 4.18D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 E= -2856.96585224330 Delta-E= -0.000005210764 Rises=F Damp=F DIIS: error= 3.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96585224330 IErMin= 2 ErrMin= 3.30D-05 ErrMax= 3.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 7.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D+00 0.735D+00 Coeff: 0.265D+00 0.735D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.21D-06 MaxDP=3.85D-04 DE=-5.21D-06 OVMax= 6.42D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.21D-06 CP: 1.00D+00 9.96D-01 E= -2856.96585156616 Delta-E= 0.000000677133 Rises=F Damp=F DIIS: error= 4.84D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96585224330 IErMin= 2 ErrMin= 3.30D-05 ErrMax= 4.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-06 BMatP= 2.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.383D-02 0.546D+00 0.450D+00 Coeff: 0.383D-02 0.546D+00 0.450D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=2.52D-04 DE= 6.77D-07 OVMax= 3.86D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.84D-07 CP: 1.00D+00 1.01D+00 4.79D-01 E= -2856.96585376579 Delta-E= -0.000002199633 Rises=F Damp=F DIIS: error= 7.84D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96585376579 IErMin= 4 ErrMin= 7.84D-06 ErrMax= 7.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-08 BMatP= 2.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-02 0.326D+00 0.286D+00 0.393D+00 Coeff: -0.497D-02 0.326D+00 0.286D+00 0.393D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.31D-07 MaxDP=3.23D-05 DE=-2.20D-06 OVMax= 4.90D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.01D+00 4.82D-01 4.92D-01 E= -2856.96585383528 Delta-E= -0.000000069484 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96585383528 IErMin= 5 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-09 BMatP= 8.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-02 0.160D+00 0.141D+00 0.220D+00 0.482D+00 Coeff: -0.293D-02 0.160D+00 0.141D+00 0.220D+00 0.482D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=6.79D-08 MaxDP=6.54D-06 DE=-6.95D-08 OVMax= 1.58D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.87D-08 CP: 1.00D+00 1.01D+00 4.81D-01 4.97D-01 7.66D-01 E= -2856.96585383629 Delta-E= -0.000000001008 Rises=F Damp=F DIIS: error= 3.97D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96585383629 IErMin= 6 ErrMin= 3.97D-07 ErrMax= 3.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 2.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.798D-03 0.350D-01 0.311D-01 0.565D-01 0.271D+00 0.607D+00 Coeff: -0.798D-03 0.350D-01 0.311D-01 0.565D-01 0.271D+00 0.607D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=3.52D-06 DE=-1.01D-09 OVMax= 8.22D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.88D-08 CP: 1.00D+00 1.01D+00 4.81D-01 5.03D-01 8.34D-01 CP: 7.91D-01 E= -2856.96585383671 Delta-E= -0.000000000422 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96585383671 IErMin= 7 ErrMin= 2.00D-07 ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-11 BMatP= 2.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-04-0.154D-02-0.124D-02 0.337D-02 0.101D+00 0.382D+00 Coeff-Com: 0.517D+00 Coeff: -0.734D-04-0.154D-02-0.124D-02 0.337D-02 0.101D+00 0.382D+00 Coeff: 0.517D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.39D-06 DE=-4.22D-10 OVMax= 3.29D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 7.09D-09 CP: 1.00D+00 1.01D+00 4.81D-01 5.04D-01 8.47D-01 CP: 8.49D-01 6.54D-01 E= -2856.96585383687 Delta-E= -0.000000000162 Rises=F Damp=F DIIS: error= 5.58D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96585383687 IErMin= 8 ErrMin= 5.58D-08 ErrMax= 5.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-12 BMatP= 5.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.697D-04-0.582D-02-0.509D-02-0.618D-02 0.161D-01 0.123D+00 Coeff-Com: 0.291D+00 0.587D+00 Coeff: 0.697D-04-0.582D-02-0.509D-02-0.618D-02 0.161D-01 0.123D+00 Coeff: 0.291D+00 0.587D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.57D-09 MaxDP=2.73D-07 DE=-1.62D-10 OVMax= 5.89D-07 SCF Done: E(RB3LYP) = -2856.96585384 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0088 KE= 2.832061124953D+03 PE=-2.206649754836D+04 EE= 8.690713438760D+03 Leave Link 502 at Thu Mar 27 05:52:08 2014, MaxMem= 1048576000 cpu: 1601.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 05:52:08 2014, MaxMem= 1048576000 cpu: 4.2 (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 Thu Mar 27 05:52:08 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 05:53:01 2014, MaxMem= 1048576000 cpu: 415.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.18456419D-01-9.09881279D-01-7.96661840D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002266666 -0.001063423 0.000383879 2 6 -0.000719905 0.000379735 0.005494899 3 6 -0.002257761 0.004422709 0.002501373 4 6 -0.000821147 0.002422481 -0.002960375 5 6 0.002180376 -0.002427383 -0.000994807 6 1 0.002047432 -0.004942413 -0.003285512 7 1 0.000195101 -0.001617761 0.003860807 8 1 -0.003195202 -0.000827912 0.000753363 9 1 -0.002576810 -0.001328667 -0.004789989 10 8 0.001768168 0.000454731 -0.003671112 11 8 0.000820030 0.002131143 0.001559419 12 8 -0.000320873 -0.000593938 -0.000327296 13 1 -0.000202992 -0.001118243 -0.000871022 14 8 0.001232846 -0.000551982 0.001012698 15 1 -0.000097853 0.001169312 0.000320801 16 6 0.007345925 -0.004452031 -0.002300268 17 8 -0.001666829 0.002844904 0.000674121 18 8 -0.006593431 0.003216995 0.002137392 19 6 0.000520757 -0.002227436 -0.000047348 20 1 -0.000541266 0.000008892 0.004183657 21 1 -0.003451391 -0.000424926 -0.002511320 22 1 0.003848686 0.002975889 -0.001820727 23 6 -0.002004755 0.000547861 0.005454885 24 6 0.005221591 0.004841247 -0.007841571 25 6 -0.003016427 -0.003312887 -0.002500590 26 6 0.001774780 0.002134403 0.001878868 27 6 0.007008987 -0.003200108 0.000860937 28 1 -0.000182859 0.001794733 -0.004763161 29 1 -0.002145486 0.001995412 0.004756812 30 1 0.001143437 0.003010044 -0.004221431 31 1 -0.004823787 0.000612324 -0.002151279 32 1 -0.003192588 -0.004241295 0.002997408 33 8 -0.005308025 0.001811390 0.001927795 34 8 0.000668254 0.000523150 0.002724202 35 8 -0.008223244 -0.000893843 -0.005270436 36 1 -0.000600505 0.000639496 0.000089718 37 8 -0.000191695 -0.000493588 0.000936098 38 1 0.000287263 0.000798149 -0.000023080 39 6 0.008254246 0.004823812 -0.000993252 40 8 -0.008238716 -0.001829628 -0.002448953 41 8 -0.008084944 -0.005156616 0.002484212 42 6 0.002123511 0.001856190 0.000265888 43 6 0.000452813 0.001843797 -0.005274319 44 6 -0.002569336 -0.004646779 0.000093313 45 6 -0.001120767 -0.004396155 0.007054265 46 6 0.003118500 0.002114917 0.003548925 47 1 0.005705555 -0.000496638 -0.002576501 48 1 0.001552617 0.002881621 0.003679810 49 1 0.001864382 0.001878560 -0.006385948 50 1 -0.002459917 0.000667051 -0.003237111 51 1 -0.001493058 0.001281106 0.005308980 52 8 0.001554452 -0.001920879 -0.001241162 53 8 -0.001779249 -0.001535324 -0.002738443 54 8 0.001256702 -0.001789181 -0.000152933 55 1 -0.001025358 0.000478245 -0.000987918 56 8 0.009590374 -0.000036488 0.001482624 57 1 -0.003290119 0.000998495 0.001138195 58 6 0.002187653 0.007047348 0.010899581 59 8 0.000730371 -0.000028165 -0.003217191 60 8 0.003805194 -0.004012524 -0.007194383 61 6 -0.000360602 0.001176547 0.000287975 62 1 0.001906093 -0.001804968 0.004576816 63 1 0.002236318 -0.001281955 -0.003236779 64 1 -0.003753256 0.000033141 -0.000320909 65 6 -0.005327429 -0.001734083 -0.006033135 66 6 -0.001581092 -0.001934368 0.006015401 67 6 0.001108774 -0.000512024 0.001370376 68 6 -0.002282935 0.000273451 -0.001863982 69 6 0.003636816 0.001479188 -0.003879733 70 1 0.002408995 -0.000314446 0.005476149 71 1 -0.002552182 -0.000608710 -0.002272741 72 1 0.003456799 -0.001971738 0.004277795 73 1 -0.001602307 0.001485084 0.003914641 74 1 -0.002897124 0.004408844 -0.003257341 75 8 0.002750378 -0.001521771 -0.001037427 76 8 0.000249892 -0.001192566 0.001646449 77 1 0.002213793 0.000666922 -0.000250119 78 8 0.000282427 0.000088328 0.000465768 79 1 0.000321944 0.000928463 -0.001076664 80 8 0.001115298 -0.001110564 -0.001425953 81 1 0.000427731 -0.000123309 0.000691477 82 6 -0.000505249 -0.007097622 0.005765752 83 8 0.000609803 0.003642419 -0.001635481 84 8 -0.001416523 0.003775419 -0.005136712 85 1 0.001008529 -0.001811357 0.002887481 86 6 -0.000167687 -0.002294699 0.000309648 87 1 0.003117642 -0.000335317 -0.003047971 88 1 0.001326649 0.002442908 0.004297170 89 1 -0.004061867 0.000208858 -0.001173440 ------------------------------------------------------------------- Cartesian Forces: Max 0.010899581 RMS 0.003109358 Leave Link 716 at Thu Mar 27 05:53:01 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 0.035687066 RMS 0.003632557 Search for a local minimum. Step number 7 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36326D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 6.53D-03 DEPred=-1.02D-02 R=-6.42D-01 Trust test=-6.42D-01 RLast= 5.29D-01 DXMaxT set to 2.12D-01 ITU= -1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70161. Iteration 1 RMS(Cart)= 0.19695294 RMS(Int)= 0.00383675 Iteration 2 RMS(Cart)= 0.01271190 RMS(Int)= 0.00003515 Iteration 3 RMS(Cart)= 0.00005290 RMS(Int)= 0.00003262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003262 ITry= 1 IFail=0 DXMaxC= 8.61D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53820 -0.00294 -0.00193 0.00000 -0.00193 2.53626 R2 2.59374 -0.00065 -0.00328 0.00000 -0.00328 2.59046 R3 2.82888 -0.00197 0.00445 0.00000 0.00445 2.83332 R4 2.88447 -0.00062 -0.00130 0.00000 -0.00130 2.88317 R5 2.08836 -0.00559 -0.01645 0.00000 -0.01645 2.07191 R6 2.73245 0.00253 -0.00182 0.00000 -0.00182 2.73063 R7 2.62343 -0.00150 -0.00435 0.00000 -0.00435 2.61908 R8 2.92462 0.00081 -0.00068 0.00000 -0.00068 2.92394 R9 2.08608 -0.00623 -0.01760 0.00000 -0.01760 2.06849 R10 2.67285 0.00159 0.00549 0.00000 0.00549 2.67835 R11 2.83483 0.00107 0.00163 0.00000 0.00163 2.83646 R12 2.09419 -0.00415 -0.01415 0.00000 -0.01415 2.08004 R13 2.69333 0.00179 0.00601 0.00000 0.00601 2.69934 R14 2.05653 -0.00328 -0.00847 0.00000 -0.00847 2.04806 R15 2.71660 -0.00001 -0.00428 0.00000 -0.00428 2.71233 R16 1.83328 0.00125 0.00187 0.00000 0.00187 1.83515 R17 1.83381 0.00110 0.00234 0.00000 0.00234 1.83615 R18 2.54583 -0.00176 -0.00616 0.00000 -0.00616 2.53967 R19 2.30091 -0.00704 -0.00993 0.00000 -0.00993 2.29099 R20 2.71841 -0.00010 0.00157 0.00000 0.00157 2.71998 R21 2.07748 -0.00416 -0.01078 0.00000 -0.01078 2.06670 R22 2.07718 -0.00425 -0.01087 0.00000 -0.01087 2.06631 R23 2.07367 -0.00514 -0.01339 0.00000 -0.01339 2.06027 R24 2.89604 0.00633 0.00272 0.00000 0.00275 2.89880 R25 2.08933 -0.00502 -0.01474 0.00000 -0.01474 2.07459 R26 2.71226 -0.00935 -0.00654 0.00000 -0.00655 2.70571 R27 2.91796 -0.00537 0.00156 0.00000 0.00156 2.91952 R28 2.94691 -0.00895 -0.01132 0.00000 -0.01137 2.93554 R29 2.08791 -0.00600 -0.01945 0.00000 -0.01945 2.06847 R30 2.71752 -0.00372 -0.00283 0.00000 -0.00285 2.71466 R31 2.66566 -0.02249 -0.02049 0.00000 -0.02049 2.64517 R32 2.93249 0.00418 0.00699 0.00000 0.00699 2.93947 R33 2.08239 -0.00545 -0.01589 0.00000 -0.01589 2.06650 R34 2.68640 0.00359 0.00557 0.00000 0.00557 2.69196 R35 2.89637 0.00077 0.00224 0.00000 0.00229 2.89866 R36 2.09297 -0.00517 -0.01635 0.00000 -0.01635 2.07662 R37 2.65861 -0.00042 0.00432 0.00000 0.00432 2.66293 R38 2.08185 -0.00519 -0.01487 0.00000 -0.01487 2.06698 R39 2.72735 -0.01447 -0.00677 0.00000 -0.00677 2.72058 R40 1.83374 0.00023 0.00121 0.00000 0.00121 1.83495 R41 1.84253 0.00053 0.00106 0.00000 0.00106 1.84359 R42 2.51567 0.00342 -0.00144 0.00000 -0.00144 2.51424 R43 2.30059 -0.00929 -0.01237 0.00000 -0.01237 2.28821 R44 1.85909 -0.00008 0.00298 0.00000 0.00298 1.86207 R45 2.93691 -0.01384 -0.01389 0.00000 -0.01389 2.92302 R46 2.09097 -0.00578 -0.01569 0.00000 -0.01569 2.07527 R47 2.69271 -0.00015 0.00111 0.00000 0.00112 2.69383 R48 2.86360 0.00366 0.01006 0.00000 0.01006 2.87365 R49 2.90932 0.00563 0.00419 0.00000 0.00419 2.91352 R50 2.08505 -0.00558 -0.01617 0.00000 -0.01617 2.06888 R51 2.67430 0.00424 0.00305 0.00000 0.00307 2.67737 R52 2.65675 0.00018 -0.00194 0.00000 -0.00194 2.65481 R53 2.89776 0.00248 -0.00234 0.00000 -0.00236 2.89540 R54 2.09099 -0.00452 -0.01463 0.00000 -0.01463 2.07636 R55 2.67723 -0.00129 0.00036 0.00000 0.00036 2.67759 R56 2.99208 -0.00371 0.00039 0.00000 0.00037 2.99245 R57 2.09609 -0.00582 -0.01733 0.00000 -0.01733 2.07876 R58 2.65901 -0.00047 0.00134 0.00000 0.00134 2.66035 R59 2.07385 -0.00378 -0.01170 0.00000 -0.01170 2.06215 R60 2.70323 -0.00242 -0.00514 0.00000 -0.00514 2.69808 R61 1.84215 0.00120 0.00179 0.00000 0.00179 1.84394 R62 1.84411 -0.00326 -0.00538 0.00000 -0.00538 1.83873 R63 2.52321 0.00002 -0.00610 0.00000 -0.00610 2.51711 R64 2.30996 -0.00537 -0.01004 0.00000 -0.01004 2.29992 R65 2.72890 -0.00164 -0.00022 0.00000 -0.00022 2.72868 R66 2.07314 -0.00523 -0.01350 0.00000 -0.01350 2.05964 R67 2.07658 -0.00410 -0.01060 0.00000 -0.01060 2.06598 R68 2.07542 -0.00376 -0.01048 0.00000 -0.01048 2.06494 R69 2.92920 0.00300 0.00315 0.00000 0.00315 2.93235 R70 2.08446 -0.00590 -0.01859 0.00000 -0.01859 2.06587 R71 2.67786 0.00089 0.00565 0.00000 0.00564 2.68350 R72 2.90249 -0.00060 0.00186 0.00000 0.00186 2.90434 R73 2.92446 0.00118 0.00630 0.00000 0.00629 2.93076 R74 2.08196 -0.00615 -0.01785 0.00000 -0.01785 2.06411 R75 2.72857 0.00257 0.00332 0.00000 0.00331 2.73188 R76 2.60604 -0.00123 -0.00357 0.00000 -0.00357 2.60247 R77 2.91334 -0.00005 -0.00104 0.00000 -0.00104 2.91230 R78 2.08839 -0.00345 -0.01204 0.00000 -0.01204 2.07634 R79 2.68982 0.00073 0.00274 0.00000 0.00274 2.69256 R80 2.90264 -0.00369 -0.00949 0.00000 -0.00948 2.89316 R81 2.08848 -0.00579 -0.01746 0.00000 -0.01746 2.07102 R82 2.67246 0.00100 0.00590 0.00000 0.00590 2.67836 R83 2.08774 -0.00448 -0.01334 0.00000 -0.01334 2.07440 R84 1.83992 0.00010 0.00151 0.00000 0.00151 1.84143 R85 1.83222 0.00129 0.00210 0.00000 0.00210 1.83432 R86 1.84785 0.00076 0.00222 0.00000 0.00222 1.85007 R87 2.54694 -0.00210 -0.00697 0.00000 -0.00697 2.53997 R88 2.30269 -0.00583 -0.00868 0.00000 -0.00868 2.29401 R89 2.72143 0.00013 0.00236 0.00000 0.00236 2.72379 R90 2.07660 -0.00433 -0.01113 0.00000 -0.01113 2.06546 R91 2.07370 -0.00506 -0.01331 0.00000 -0.01331 2.06039 R92 2.07775 -0.00415 -0.01090 0.00000 -0.01090 2.06685 A1 2.16253 -0.00060 -0.00321 0.00000 -0.00321 2.15932 A2 2.12924 -0.00090 -0.00585 0.00000 -0.00585 2.12338 A3 1.99137 0.00150 0.00907 0.00000 0.00907 2.00045 A4 1.91275 0.00051 0.00591 0.00000 0.00591 1.91866 A5 1.92696 -0.00156 -0.00135 0.00000 -0.00134 1.92562 A6 1.93678 0.00036 0.00149 0.00000 0.00149 1.93827 A7 1.89530 0.00001 0.00226 0.00000 0.00226 1.89756 A8 1.96190 -0.00076 -0.01378 0.00000 -0.01379 1.94812 A9 1.82831 0.00140 0.00538 0.00000 0.00538 1.83369 A10 1.89875 -0.00030 0.00433 0.00000 0.00433 1.90308 A11 1.87593 -0.00016 -0.00297 0.00000 -0.00297 1.87295 A12 1.96063 -0.00007 -0.00293 0.00000 -0.00293 1.95770 A13 1.90763 0.00002 -0.00576 0.00000 -0.00576 1.90187 A14 1.95301 0.00048 0.00220 0.00000 0.00219 1.95520 A15 1.86561 0.00002 0.00468 0.00000 0.00468 1.87030 A16 1.94129 -0.00010 -0.00103 0.00000 -0.00103 1.94026 A17 1.85900 -0.00001 -0.00529 0.00000 -0.00529 1.85371 A18 1.94930 0.00057 0.00594 0.00000 0.00594 1.95525 A19 1.89985 -0.00031 -0.00010 0.00000 -0.00010 1.89975 A20 1.87417 -0.00009 -0.00172 0.00000 -0.00172 1.87245 A21 1.94053 -0.00007 0.00215 0.00000 0.00215 1.94268 A22 2.12898 0.00056 0.00167 0.00000 0.00167 2.13065 A23 2.06969 -0.00091 -0.00432 0.00000 -0.00432 2.06538 A24 2.08450 0.00035 0.00265 0.00000 0.00265 2.08715 A25 2.01386 0.00126 0.00796 0.00000 0.00796 2.02182 A26 2.05050 0.00042 0.00523 0.00000 0.00523 2.05573 A27 1.87738 0.00126 0.00156 0.00000 0.00156 1.87893 A28 1.87682 0.00093 0.00245 0.00000 0.00245 1.87927 A29 1.95497 -0.00162 -0.00188 0.00000 -0.00188 1.95310 A30 2.16928 -0.00259 -0.01243 0.00000 -0.01243 2.15685 A31 2.15892 0.00421 0.01429 0.00000 0.01429 2.17321 A32 2.01867 -0.00175 -0.00667 0.00000 -0.00667 2.01200 A33 1.92301 0.00071 0.00340 0.00000 0.00340 1.92641 A34 1.92296 0.00059 0.00257 0.00000 0.00258 1.92554 A35 1.83239 0.00090 0.00921 0.00000 0.00922 1.84161 A36 1.90829 -0.00078 -0.00551 0.00000 -0.00550 1.90278 A37 1.93870 -0.00066 -0.00462 0.00000 -0.00461 1.93409 A38 1.93762 -0.00067 -0.00453 0.00000 -0.00452 1.93310 A39 1.88353 -0.00198 -0.00035 0.00000 -0.00027 1.88326 A40 1.98262 -0.00084 -0.01167 0.00000 -0.01171 1.97091 A41 1.91457 0.01406 0.03241 0.00000 0.03245 1.94702 A42 1.83205 0.00318 0.00230 0.00000 0.00231 1.83436 A43 1.86194 -0.00204 0.00263 0.00000 0.00274 1.86468 A44 1.98079 -0.01275 -0.02542 0.00000 -0.02549 1.95530 A45 1.87341 0.00067 0.00649 0.00000 0.00653 1.87995 A46 1.90129 0.00609 0.00076 0.00000 0.00088 1.90218 A47 2.02347 -0.00265 -0.00374 0.00000 -0.00355 2.01992 A48 1.89298 0.00291 0.02414 0.00000 0.02414 1.91712 A49 1.80429 0.00415 0.01489 0.00000 0.01480 1.81909 A50 1.96038 -0.01044 -0.03818 0.00000 -0.03812 1.92227 A51 1.95408 -0.00630 -0.00853 0.00000 -0.00858 1.94550 A52 1.88915 0.00179 -0.00110 0.00000 -0.00104 1.88811 A53 1.98571 -0.00426 -0.01035 0.00000 -0.01032 1.97539 A54 1.89223 0.00112 -0.00695 0.00000 -0.00693 1.88530 A55 1.90353 0.01011 0.03197 0.00000 0.03198 1.93551 A56 1.83316 -0.00208 -0.00569 0.00000 -0.00569 1.82748 A57 1.92935 -0.00101 -0.00269 0.00000 -0.00267 1.92668 A58 1.86589 0.00085 -0.00211 0.00000 -0.00210 1.86379 A59 1.97484 0.00044 0.00838 0.00000 0.00838 1.98322 A60 1.87467 -0.00089 0.00782 0.00000 0.00781 1.88249 A61 1.97291 0.00063 -0.01166 0.00000 -0.01168 1.96123 A62 1.83775 -0.00002 0.00112 0.00000 0.00112 1.83886 A63 1.90479 0.00426 0.00752 0.00000 0.00753 1.91231 A64 1.89952 -0.00359 -0.01994 0.00000 -0.01996 1.87956 A65 1.91053 0.00013 0.00938 0.00000 0.00944 1.91997 A66 1.91671 -0.00182 0.00142 0.00000 0.00148 1.91819 A67 1.91693 -0.00116 0.00385 0.00000 0.00385 1.92078 A68 1.91519 0.00216 -0.00257 0.00000 -0.00260 1.91260 A69 2.00137 -0.00372 0.00231 0.00000 0.00231 2.00368 A70 2.18233 -0.03569 -0.03961 0.00000 -0.03961 2.14272 A71 1.89328 -0.00041 0.00365 0.00000 0.00365 1.89694 A72 1.90739 -0.00085 -0.00707 0.00000 -0.00707 1.90032 A73 2.05281 -0.01360 -0.02815 0.00000 -0.02812 2.02469 A74 2.11536 0.00419 0.00385 0.00000 0.00387 2.11923 A75 2.11465 0.00937 0.02359 0.00000 0.02361 2.13826 A76 1.95429 -0.00447 -0.01008 0.00000 -0.01008 1.94421 A77 1.88125 -0.00046 0.00200 0.00000 0.00199 1.88324 A78 1.91868 -0.00269 -0.01102 0.00000 -0.01100 1.90768 A79 1.99662 -0.00872 -0.02449 0.00000 -0.02455 1.97207 A80 1.91468 -0.00005 0.00976 0.00000 0.00979 1.92447 A81 1.84722 0.00404 0.00877 0.00000 0.00884 1.85606 A82 1.90311 0.00818 0.01615 0.00000 0.01628 1.91939 A83 1.93893 -0.00112 -0.00154 0.00000 -0.00156 1.93738 A84 1.97400 0.00054 0.00271 0.00000 0.00274 1.97674 A85 1.85312 0.00217 0.00934 0.00000 0.00935 1.86247 A86 1.83698 -0.00090 -0.00018 0.00000 -0.00016 1.83682 A87 1.94229 -0.00055 -0.01207 0.00000 -0.01208 1.93021 A88 1.92044 -0.00021 0.00098 0.00000 0.00097 1.92141 A89 1.93784 -0.00225 0.00376 0.00000 0.00377 1.94162 A90 1.86160 0.00094 0.00492 0.00000 0.00493 1.86653 A91 1.96008 0.00125 -0.00315 0.00000 -0.00317 1.95690 A92 1.86907 0.00110 -0.00511 0.00000 -0.00514 1.86393 A93 1.89055 0.00018 0.00123 0.00000 0.00125 1.89180 A94 1.94298 -0.00127 -0.00174 0.00000 -0.00174 1.94124 A95 1.96272 -0.00499 -0.00437 0.00000 -0.00431 1.95840 A96 1.85002 0.00138 -0.00286 0.00000 -0.00289 1.84714 A97 1.81417 0.00780 0.02397 0.00000 0.02393 1.83810 A98 1.87674 0.00262 0.00681 0.00000 0.00684 1.88358 A99 1.99083 -0.00419 -0.01066 0.00000 -0.01069 1.98015 A100 1.96549 -0.00242 -0.01272 0.00000 -0.01270 1.95279 A101 1.90653 -0.01074 -0.04034 0.00000 -0.04029 1.86623 A102 1.94283 0.00218 0.02219 0.00000 0.02206 1.96490 A103 1.91046 0.00267 0.00408 0.00000 0.00423 1.91469 A104 1.87376 0.01063 0.01841 0.00000 0.01839 1.89215 A105 1.89886 -0.00187 -0.00160 0.00000 -0.00156 1.89730 A106 1.93048 -0.00303 -0.00413 0.00000 -0.00409 1.92639 A107 1.97494 -0.00004 0.00708 0.00000 0.00703 1.98197 A108 2.08546 -0.00221 0.00243 0.00000 0.00243 2.08789 A109 1.87597 -0.00140 -0.00925 0.00000 -0.00925 1.86672 A110 1.86821 -0.00292 -0.02757 0.00000 -0.02757 1.84064 A111 1.98286 0.00078 0.00440 0.00000 0.00454 1.98740 A112 2.13775 -0.00094 -0.01480 0.00000 -0.01465 2.12310 A113 2.15809 0.00059 0.01320 0.00000 0.01333 2.17142 A114 2.03774 -0.00521 -0.01381 0.00000 -0.01381 2.02393 A115 1.82866 0.00100 0.00907 0.00000 0.00908 1.83775 A116 1.92045 0.00059 0.00286 0.00000 0.00286 1.92331 A117 1.92595 -0.00004 0.00002 0.00000 0.00003 1.92597 A118 1.93815 -0.00038 -0.00415 0.00000 -0.00414 1.93401 A119 1.93748 -0.00050 -0.00319 0.00000 -0.00319 1.93429 A120 1.91197 -0.00059 -0.00412 0.00000 -0.00412 1.90785 A121 1.88210 -0.00031 0.00145 0.00000 0.00144 1.88354 A122 1.97937 -0.00183 -0.00722 0.00000 -0.00722 1.97215 A123 1.93495 0.00262 0.00574 0.00000 0.00575 1.94069 A124 1.83965 0.00113 0.00328 0.00000 0.00328 1.84293 A125 1.88993 -0.00129 -0.00033 0.00000 -0.00033 1.88960 A126 1.93265 -0.00043 -0.00270 0.00000 -0.00271 1.92994 A127 1.93094 0.00086 0.00360 0.00000 0.00360 1.93454 A128 1.91272 -0.00192 -0.00287 0.00000 -0.00286 1.90985 A129 1.96566 -0.00107 -0.00375 0.00000 -0.00374 1.96192 A130 1.89457 -0.00018 -0.00435 0.00000 -0.00436 1.89021 A131 1.88001 -0.00073 -0.00800 0.00000 -0.00800 1.87201 A132 1.87784 0.00313 0.01554 0.00000 0.01553 1.89338 A133 1.94521 0.00073 0.00200 0.00000 0.00200 1.94721 A134 1.89413 -0.00019 -0.00027 0.00000 -0.00027 1.89386 A135 1.87956 0.00034 0.00378 0.00000 0.00377 1.88334 A136 1.90384 -0.00032 -0.00554 0.00000 -0.00555 1.89829 A137 1.91912 -0.00070 -0.00384 0.00000 -0.00383 1.91528 A138 1.92181 0.00015 0.00410 0.00000 0.00411 1.92592 A139 1.92270 0.00119 0.00221 0.00000 0.00222 1.92491 A140 1.86716 -0.00083 -0.00572 0.00000 -0.00571 1.86145 A141 1.94235 0.00119 0.00624 0.00000 0.00624 1.94859 A142 1.87789 0.00007 0.00599 0.00000 0.00598 1.88387 A143 2.00284 -0.00233 -0.01476 0.00000 -0.01477 1.98807 A144 1.84309 0.00070 0.00673 0.00000 0.00672 1.84981 A145 1.89343 0.00297 0.01075 0.00000 0.01073 1.90416 A146 1.93315 -0.00348 -0.02130 0.00000 -0.02128 1.91187 A147 1.91008 0.00018 0.00010 0.00000 0.00019 1.91028 A148 1.88502 0.00060 0.00783 0.00000 0.00781 1.89283 A149 1.91679 -0.00032 0.00865 0.00000 0.00865 1.92544 A150 1.92495 0.00010 -0.00592 0.00000 -0.00587 1.91908 A151 2.00000 0.00177 0.00589 0.00000 0.00590 2.00590 A152 1.87077 -0.00258 -0.00610 0.00000 -0.00610 1.86467 A153 1.85899 0.00091 0.00052 0.00000 0.00052 1.85950 A154 1.89762 -0.00027 -0.00270 0.00000 -0.00270 1.89492 A155 1.93785 -0.00252 -0.00477 0.00000 -0.00477 1.93308 A156 2.20423 -0.00202 -0.01125 0.00000 -0.01125 2.19298 A157 2.14111 0.00454 0.01599 0.00000 0.01599 2.15710 A158 2.02416 -0.00128 -0.00549 0.00000 -0.00549 2.01867 A159 1.92170 0.00056 0.00172 0.00000 0.00173 1.92343 A160 1.83501 0.00090 0.00857 0.00000 0.00858 1.84360 A161 1.92326 0.00097 0.00350 0.00000 0.00350 1.92676 A162 1.93844 -0.00067 -0.00409 0.00000 -0.00409 1.93435 A163 1.90907 -0.00088 -0.00474 0.00000 -0.00474 1.90433 A164 1.93550 -0.00077 -0.00449 0.00000 -0.00448 1.93102 D1 -0.04806 0.00009 -0.00477 0.00000 -0.00477 -0.05284 D2 3.08837 0.00032 -0.00391 0.00000 -0.00391 3.08446 D3 3.08276 -0.00007 -0.00306 0.00000 -0.00306 3.07969 D4 -0.06400 0.00016 -0.00221 0.00000 -0.00220 -0.06620 D5 -0.29240 -0.00038 0.00674 0.00000 0.00674 -0.28566 D6 2.85920 -0.00022 0.00522 0.00000 0.00522 2.86442 D7 -3.09060 -0.00011 0.00782 0.00000 0.00783 -3.08278 D8 0.04530 -0.00024 0.00544 0.00000 0.00544 0.05074 D9 0.04119 -0.00027 0.00933 0.00000 0.00933 0.05052 D10 -3.10609 -0.00040 0.00695 0.00000 0.00694 -3.09915 D11 1.02341 -0.00053 0.01447 0.00000 0.01447 1.03789 D12 -1.04028 -0.00029 0.02063 0.00000 0.02063 -1.01965 D13 -3.08767 -0.00018 0.01843 0.00000 0.01843 -3.06924 D14 -1.06350 0.00010 0.00877 0.00000 0.00877 -1.05473 D15 -3.12720 0.00034 0.01493 0.00000 0.01493 -3.11226 D16 1.10860 0.00045 0.01272 0.00000 0.01273 1.12132 D17 -3.08277 -0.00088 0.00209 0.00000 0.00209 -3.08068 D18 1.13672 -0.00065 0.00825 0.00000 0.00825 1.14497 D19 -0.91067 -0.00053 0.00604 0.00000 0.00604 -0.90463 D20 0.85306 0.00052 -0.00922 0.00000 -0.00921 0.84384 D21 -1.24438 0.00083 -0.01708 0.00000 -0.01708 -1.26146 D22 2.93920 0.00096 -0.00503 0.00000 -0.00503 2.93417 D23 -2.64682 -0.00096 0.00888 0.00000 0.00888 -2.63794 D24 -0.49787 -0.00058 0.00769 0.00000 0.00769 -0.49019 D25 1.55682 -0.00012 0.00652 0.00000 0.00653 1.56335 D26 0.72099 0.00097 -0.00321 0.00000 -0.00321 0.71778 D27 2.78873 0.00054 -0.00706 0.00000 -0.00706 2.78166 D28 -1.37268 0.00078 -0.00435 0.00000 -0.00435 -1.37703 D29 2.76457 0.00062 -0.00757 0.00000 -0.00756 2.75701 D30 -1.45087 0.00018 -0.01142 0.00000 -0.01142 -1.46229 D31 0.67090 0.00042 -0.00871 0.00000 -0.00871 0.66220 D32 -1.45561 0.00095 -0.00414 0.00000 -0.00414 -1.45974 D33 0.61213 0.00051 -0.00799 0.00000 -0.00799 0.60414 D34 2.73391 0.00075 -0.00528 0.00000 -0.00528 2.72863 D35 -0.81852 0.00000 -0.00171 0.00000 -0.00171 -0.82023 D36 1.32328 -0.00009 0.00343 0.00000 0.00343 1.32671 D37 -2.87204 0.00022 0.00063 0.00000 0.00063 -2.87142 D38 -0.19592 -0.00023 0.00311 0.00000 0.00311 -0.19281 D39 2.95087 -0.00046 0.00227 0.00000 0.00226 2.95314 D40 -2.23892 0.00003 0.01022 0.00000 0.01022 -2.22870 D41 0.90787 -0.00020 0.00937 0.00000 0.00937 0.91725 D42 1.94174 0.00035 0.00870 0.00000 0.00870 1.95044 D43 -1.19465 0.00012 0.00785 0.00000 0.00785 -1.18680 D44 -1.15482 -0.00012 0.00458 0.00000 0.00458 -1.15023 D45 2.99568 -0.00029 0.00332 0.00000 0.00332 2.99900 D46 0.91912 0.00019 0.00327 0.00000 0.00327 0.92239 D47 2.18189 0.00286 0.00536 0.00000 0.00531 2.18720 D48 -2.00972 0.00104 -0.00039 0.00000 -0.00036 -2.01008 D49 0.08342 0.00159 -0.01002 0.00000 -0.00999 0.07343 D50 -3.13831 -0.00006 -0.00255 0.00000 -0.00254 -3.14085 D51 0.00894 0.00010 -0.00002 0.00000 -0.00002 0.00891 D52 -1.06428 0.00008 0.00137 0.00000 0.00137 -1.06292 D53 1.04275 -0.00005 -0.00163 0.00000 -0.00162 1.04113 D54 3.13018 -0.00002 -0.00030 0.00000 -0.00030 3.12988 D55 -2.80075 -0.00166 -0.03218 0.00000 -0.03216 -2.83290 D56 1.40150 0.00121 -0.01324 0.00000 -0.01323 1.38827 D57 -0.70622 0.00042 -0.01341 0.00000 -0.01340 -0.71963 D58 1.45886 -0.00383 -0.02819 0.00000 -0.02817 1.43069 D59 -0.62207 -0.00095 -0.00925 0.00000 -0.00925 -0.63132 D60 -2.72980 -0.00174 -0.00942 0.00000 -0.00942 -2.73922 D61 -0.77860 0.00231 -0.01121 0.00000 -0.01123 -0.78982 D62 -2.85953 0.00519 0.00773 0.00000 0.00769 -2.85184 D63 1.31593 0.00439 0.00756 0.00000 0.00752 1.32345 D64 -0.47344 0.00026 0.00113 0.00000 0.00116 -0.47228 D65 -2.52709 0.00109 0.00625 0.00000 0.00622 -2.52087 D66 1.72949 0.00810 0.01443 0.00000 0.01437 1.74386 D67 2.51266 -0.00051 0.01892 0.00000 0.01901 2.53167 D68 -0.65780 -0.00188 0.00085 0.00000 0.00091 -0.65689 D69 -1.73474 0.00327 0.03753 0.00000 0.03752 -1.69722 D70 1.37799 0.00189 0.01946 0.00000 0.01942 1.39741 D71 0.27418 -0.00095 0.02858 0.00000 0.02854 0.30273 D72 -2.89627 -0.00232 0.01050 0.00000 0.01044 -2.88583 D73 1.38454 0.00035 0.01880 0.00000 0.01877 1.40331 D74 -0.70013 0.00162 0.03311 0.00000 0.03309 -0.66704 D75 -2.73051 0.00552 0.04674 0.00000 0.04673 -2.68377 D76 -0.66177 -0.00666 -0.01405 0.00000 -0.01405 -0.67583 D77 -2.74644 -0.00539 0.00026 0.00000 0.00027 -2.74617 D78 1.50636 -0.00149 0.01390 0.00000 0.01391 1.52028 D79 -2.89289 0.00448 0.03979 0.00000 0.03976 -2.85313 D80 1.30563 0.00575 0.05409 0.00000 0.05408 1.35972 D81 -0.72475 0.00965 0.06773 0.00000 0.06773 -0.65702 D82 1.14816 0.00872 0.01771 0.00000 0.01770 1.16586 D83 -0.88569 0.00301 -0.00433 0.00000 -0.00426 -0.88996 D84 -2.86881 0.00194 -0.01489 0.00000 -0.01505 -2.88387 D85 1.53482 0.00367 0.06167 0.00000 0.06156 1.59639 D86 -2.70373 0.00590 0.07776 0.00000 0.07772 -2.62601 D87 -0.66675 0.00679 0.09609 0.00000 0.09624 -0.57051 D88 -0.37338 0.00046 0.00782 0.00000 0.00782 -0.36556 D89 1.66183 -0.00064 0.01451 0.00000 0.01452 1.67634 D90 -2.60627 0.00009 0.01912 0.00000 0.01911 -2.58715 D91 1.70948 -0.00043 -0.00299 0.00000 -0.00301 1.70647 D92 -2.53851 -0.00154 0.00370 0.00000 0.00369 -2.53482 D93 -0.52341 -0.00080 0.00830 0.00000 0.00828 -0.51513 D94 -2.58669 0.00294 0.00318 0.00000 0.00318 -2.58351 D95 -0.55149 0.00183 0.00987 0.00000 0.00988 -0.54161 D96 1.46360 0.00257 0.01447 0.00000 0.01447 1.47807 D97 -1.23978 0.00115 0.00191 0.00000 0.00192 -1.23787 D98 0.95537 -0.00234 0.00821 0.00000 0.00820 0.96357 D99 2.98055 0.00261 0.01225 0.00000 0.01225 2.99280 D100 -1.05705 -0.00032 0.00938 0.00000 0.00939 -1.04766 D101 1.02711 0.00161 0.00738 0.00000 0.00740 1.03450 D102 3.13588 0.00040 0.01141 0.00000 0.01144 -3.13586 D103 -3.08680 -0.00029 0.00887 0.00000 0.00886 -3.07794 D104 -1.00264 0.00165 0.00687 0.00000 0.00687 -0.99578 D105 1.10613 0.00044 0.01090 0.00000 0.01091 1.11704 D106 1.17690 -0.00007 0.00917 0.00000 0.00915 1.18605 D107 -3.02213 0.00187 0.00716 0.00000 0.00715 -3.01497 D108 -0.91335 0.00066 0.01119 0.00000 0.01120 -0.90215 D109 1.44632 -0.00030 -0.00008 0.00000 -0.00007 1.44625 D110 -0.76369 0.00019 0.00646 0.00000 0.00645 -0.75725 D111 -2.80507 0.00094 0.00246 0.00000 0.00246 -2.80261 D112 2.23264 -0.00370 0.07656 0.00000 0.07647 2.30911 D113 -1.98438 0.00394 0.08637 0.00000 0.08647 -1.89791 D114 0.15520 0.00341 0.09937 0.00000 0.09937 0.25456 D115 -0.05497 0.00153 -0.00272 0.00000 -0.00268 -0.05765 D116 3.11547 0.00299 0.01604 0.00000 0.01600 3.13147 D117 -2.94560 0.00354 0.01179 0.00000 0.01187 -2.93373 D118 1.22875 0.00076 -0.00203 0.00000 -0.00202 1.22672 D119 -0.86098 -0.00064 -0.00682 0.00000 -0.00684 -0.86782 D120 1.25128 0.00543 0.00515 0.00000 0.00519 1.25648 D121 -0.85755 0.00265 -0.00867 0.00000 -0.00870 -0.86626 D122 -2.94728 0.00124 -0.01346 0.00000 -0.01352 -2.96080 D123 -0.89653 0.00309 0.00959 0.00000 0.00969 -0.88684 D124 -3.00537 0.00031 -0.00423 0.00000 -0.00420 -3.00957 D125 1.18809 -0.00110 -0.00902 0.00000 -0.00902 1.17907 D126 1.25314 -0.00250 -0.01057 0.00000 -0.01051 1.24263 D127 -0.81265 -0.00029 -0.01218 0.00000 -0.01217 -0.82482 D128 -2.82823 -0.00969 -0.03802 0.00000 -0.03791 -2.86614 D129 2.28731 -0.00082 -0.02015 0.00000 -0.02017 2.26715 D130 -0.95247 0.00379 0.02629 0.00000 0.02636 -0.92611 D131 -1.92742 -0.00364 -0.02580 0.00000 -0.02580 -1.95322 D132 1.11597 0.00097 0.02064 0.00000 0.02073 1.13670 D133 0.13112 0.00261 -0.00064 0.00000 -0.00075 0.13036 D134 -3.10867 0.00722 0.04580 0.00000 0.04577 -3.06290 D135 1.42579 0.00083 0.00443 0.00000 0.00440 1.43020 D136 -0.60474 0.00015 0.00569 0.00000 0.00569 -0.59905 D137 -2.73774 0.00033 0.00649 0.00000 0.00649 -2.73126 D138 -0.63550 0.00239 0.00393 0.00000 0.00386 -0.63164 D139 -2.66603 0.00171 0.00519 0.00000 0.00514 -2.66089 D140 1.48415 0.00189 0.00598 0.00000 0.00594 1.49009 D141 -2.74325 0.00088 -0.00530 0.00000 -0.00533 -2.74858 D142 1.50940 0.00020 -0.00405 0.00000 -0.00404 1.50536 D143 -0.62361 0.00038 -0.00325 0.00000 -0.00325 -0.62685 D144 -0.43618 -0.00253 0.00340 0.00000 0.00340 -0.43278 D145 -2.55598 -0.00087 0.00385 0.00000 0.00383 -2.55215 D146 1.63291 0.00042 0.01774 0.00000 0.01773 1.65065 D147 -2.54480 -0.00037 0.03480 0.00000 0.03480 -2.51000 D148 -0.43282 -0.00068 0.03180 0.00000 0.03181 -0.40101 D149 1.59641 -0.00224 0.02503 0.00000 0.02503 1.62144 D150 0.93433 -0.00106 -0.02436 0.00000 -0.02440 0.90992 D151 2.98034 0.00027 -0.02022 0.00000 -0.02022 2.96012 D152 -1.22757 0.00178 -0.02472 0.00000 -0.02473 -1.25230 D153 2.96025 -0.00049 -0.01946 0.00000 -0.01949 2.94076 D154 -1.27692 0.00084 -0.01531 0.00000 -0.01531 -1.29222 D155 0.79836 0.00234 -0.01981 0.00000 -0.01982 0.77854 D156 -1.22558 -0.00128 -0.02372 0.00000 -0.02375 -1.24933 D157 0.82044 0.00005 -0.01957 0.00000 -0.01957 0.80087 D158 2.89571 0.00156 -0.02407 0.00000 -0.02408 2.87164 D159 1.01850 0.00073 0.02148 0.00000 0.02148 1.03997 D160 -3.11819 -0.00116 0.02502 0.00000 0.02503 -3.09316 D161 -1.06763 -0.00044 0.01855 0.00000 0.01854 -1.04909 D162 -2.27759 0.00246 0.04956 0.00000 0.04960 -2.22799 D163 -0.19183 -0.00273 0.02483 0.00000 0.02481 -0.16702 D164 1.87759 -0.00033 0.03165 0.00000 0.03167 1.90926 D165 1.97553 0.00194 0.05129 0.00000 0.05131 2.02684 D166 -2.22190 -0.00325 0.02656 0.00000 0.02653 -2.19537 D167 -0.15248 -0.00085 0.03338 0.00000 0.03339 -0.11909 D168 -0.21732 0.00604 0.07003 0.00000 0.07006 -0.14726 D169 1.86844 0.00085 0.04530 0.00000 0.04527 1.91371 D170 -2.34533 0.00325 0.05212 0.00000 0.05213 -2.29320 D171 -3.12982 -0.00279 0.00448 0.00000 0.00449 -3.12533 D172 1.00985 0.00046 -0.00031 0.00000 -0.00037 1.00948 D173 -1.13540 0.00217 0.00863 0.00000 0.00867 -1.12673 D174 2.50120 0.00290 0.01009 0.00000 0.01006 2.51126 D175 -1.71594 0.00342 0.01353 0.00000 0.01356 -1.70238 D176 0.41004 0.00141 -0.00712 0.00000 -0.00712 0.40292 D177 3.08908 0.00242 0.02675 0.00000 0.02661 3.11570 D178 0.04700 -0.00216 -0.01971 0.00000 -0.01957 0.02743 D179 3.11539 -0.00002 -0.00140 0.00000 -0.00140 3.11399 D180 -1.08316 0.00039 0.00038 0.00000 0.00038 -1.08279 D181 1.02875 0.00001 -0.00289 0.00000 -0.00289 1.02586 D182 -2.63829 -0.00132 -0.00873 0.00000 -0.00873 -2.64702 D183 1.54859 0.00080 0.00616 0.00000 0.00616 1.55475 D184 -0.55133 0.00050 0.00335 0.00000 0.00335 -0.54798 D185 1.61475 -0.00147 -0.00956 0.00000 -0.00955 1.60519 D186 -0.48156 0.00065 0.00534 0.00000 0.00534 -0.47622 D187 -2.58148 0.00035 0.00253 0.00000 0.00253 -2.57895 D188 -0.57214 -0.00158 -0.00493 0.00000 -0.00493 -0.57707 D189 -2.66844 0.00055 0.00996 0.00000 0.00996 -2.65848 D190 1.51482 0.00025 0.00715 0.00000 0.00715 1.52197 D191 -0.63445 -0.00126 -0.00523 0.00000 -0.00523 -0.63968 D192 -2.68943 -0.00062 -0.00516 0.00000 -0.00516 -2.69460 D193 1.55366 0.00048 -0.00526 0.00000 -0.00527 1.54840 D194 -1.80871 0.00019 -0.01122 0.00000 -0.01121 -1.81992 D195 1.33235 0.00010 -0.01854 0.00000 -0.01854 1.31381 D196 0.25269 0.00055 -0.00631 0.00000 -0.00630 0.24639 D197 -2.88943 0.00045 -0.01363 0.00000 -0.01364 -2.90307 D198 2.26156 0.00094 -0.00403 0.00000 -0.00403 2.25753 D199 -0.88057 0.00084 -0.01135 0.00000 -0.01136 -0.89193 D200 1.62474 0.00012 0.00148 0.00000 0.00148 1.62621 D201 -0.47211 0.00019 0.00729 0.00000 0.00729 -0.46483 D202 -2.55216 -0.00008 0.00041 0.00000 0.00040 -2.55176 D203 -0.46373 0.00102 0.00645 0.00000 0.00644 -0.45729 D204 -2.56058 0.00109 0.01226 0.00000 0.01225 -2.54832 D205 1.64256 0.00082 0.00537 0.00000 0.00537 1.64793 D206 -2.55338 -0.00094 -0.00878 0.00000 -0.00878 -2.56216 D207 1.63296 -0.00087 -0.00297 0.00000 -0.00297 1.62999 D208 -0.44709 -0.00113 -0.00985 0.00000 -0.00985 -0.45694 D209 1.15316 -0.00036 -0.00346 0.00000 -0.00346 1.14969 D210 -0.95747 -0.00015 -0.00347 0.00000 -0.00347 -0.96094 D211 -2.98737 -0.00087 0.00001 0.00000 0.00000 -2.98737 D212 0.73580 -0.00136 0.03123 0.00000 0.03123 0.76703 D213 2.86984 -0.00147 0.02789 0.00000 0.02788 2.89771 D214 -1.37392 -0.00043 0.02661 0.00000 0.02662 -1.34731 D215 -0.59828 -0.00048 -0.00022 0.00000 -0.00022 -0.59850 D216 1.43796 -0.00023 0.00482 0.00000 0.00482 1.44278 D217 -2.84012 0.00074 0.01277 0.00000 0.01277 -2.82735 D218 1.49284 -0.00046 -0.00291 0.00000 -0.00291 1.48993 D219 -2.75410 -0.00022 0.00212 0.00000 0.00212 -2.75198 D220 -0.74900 0.00076 0.01008 0.00000 0.01008 -0.73893 D221 -2.68122 -0.00092 -0.00369 0.00000 -0.00369 -2.68491 D222 -0.64498 -0.00067 0.00135 0.00000 0.00135 -0.64363 D223 1.36012 0.00030 0.00930 0.00000 0.00930 1.36942 D224 -3.01859 0.00006 -0.00400 0.00000 -0.00401 -3.02260 D225 -0.89599 0.00075 -0.00152 0.00000 -0.00152 -0.89750 D226 1.20229 0.00000 -0.00823 0.00000 -0.00823 1.19406 D227 -0.98155 -0.00184 -0.00827 0.00000 -0.00829 -0.98984 D228 1.08960 0.00014 -0.00290 0.00000 -0.00289 1.08671 D229 -3.09879 0.00018 0.00897 0.00000 0.00899 -3.08979 D230 -3.01109 -0.00153 -0.00604 0.00000 -0.00607 -3.01715 D231 -0.93994 0.00045 -0.00067 0.00000 -0.00066 -0.94060 D232 1.15486 0.00049 0.01120 0.00000 0.01122 1.16608 D233 1.22677 -0.00107 -0.00968 0.00000 -0.00971 1.21707 D234 -2.98526 0.00091 -0.00430 0.00000 -0.00430 -2.98956 D235 -0.89046 0.00094 0.00756 0.00000 0.00758 -0.88288 D236 1.27195 0.00008 0.02204 0.00000 0.02205 1.29401 D237 -0.92622 -0.00067 0.02577 0.00000 0.02577 -0.90045 D238 -2.99126 0.00009 0.02227 0.00000 0.02227 -2.96899 D239 3.13350 -0.00001 -0.00432 0.00000 -0.00430 3.12920 D240 -0.00759 0.00008 0.00288 0.00000 0.00286 -0.00472 D241 1.02754 -0.00001 -0.00203 0.00000 -0.00202 1.02551 D242 3.11678 0.00000 -0.00100 0.00000 -0.00100 3.11578 D243 -1.07983 0.00010 0.00051 0.00000 0.00050 -1.07932 Item Value Threshold Converged? Maximum Force 0.035687 0.000450 NO RMS Force 0.003633 0.000300 NO Maximum Displacement 0.860645 0.001800 NO RMS Displacement 0.202224 0.001200 NO Predicted change in Energy=-6.567964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 05:53:01 2014, MaxMem= 1048576000 cpu: 1.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.374142 -0.223026 -1.033424 2 6 0 5.540776 0.680383 0.198053 3 6 0 5.605267 1.920169 -0.688827 4 6 0 7.086949 2.248735 -0.990068 5 6 0 7.873407 1.000667 -1.267155 6 1 0 5.164978 2.747973 -0.124002 7 1 0 7.084844 2.875880 -1.894635 8 1 0 8.878548 1.078828 -1.664869 9 1 0 6.080465 0.862527 1.134894 10 8 0 6.143788 -0.448571 -0.472637 11 8 0 4.227834 0.302104 0.430350 12 8 0 4.842540 1.770187 -1.873963 13 1 0 5.058326 0.903571 -2.255390 14 8 0 7.720611 2.915843 0.102570 15 1 0 7.297885 3.784964 0.202737 16 6 0 8.136815 -1.464740 -1.386224 17 8 0 7.426481 -2.577692 -1.135367 18 8 0 9.256765 -1.454627 -1.850305 19 6 0 8.092141 -3.815110 -1.447502 20 1 0 8.331682 -3.860235 -2.513643 21 1 0 9.016526 -3.905201 -0.870425 22 1 0 7.388226 -4.601787 -1.174942 23 6 0 2.818083 0.369942 2.404170 24 6 0 1.461666 -0.388139 0.553549 25 6 0 2.200378 -1.748059 0.419262 26 6 0 3.472392 -1.795689 1.313297 27 6 0 3.934475 -0.375067 1.661395 28 1 0 2.831308 0.040591 3.451347 29 1 0 2.514068 -1.864607 -0.621819 30 1 0 3.184284 -2.295080 2.248809 31 1 0 4.831957 -0.423868 2.284721 32 1 0 1.982329 0.337579 -0.079192 33 8 0 1.510629 0.036918 1.924887 34 8 0 0.141535 -0.365123 0.088731 35 8 0 1.359763 -2.870128 0.671458 36 1 0 1.155668 -2.898919 1.620344 37 8 0 4.511580 -2.581044 0.775671 38 1 0 5.010964 -2.045437 0.131074 39 6 0 3.061318 1.895599 2.411765 40 8 0 1.974839 2.659932 2.337437 41 8 0 4.174675 2.356780 2.529909 42 6 0 -2.026644 0.474343 0.685606 43 6 0 -3.487112 -0.822033 -0.670970 44 6 0 -3.173819 -1.908540 0.377074 45 6 0 -1.664788 -2.037755 0.608816 46 6 0 -0.988067 -0.644119 0.936556 47 1 0 -2.794078 0.404112 1.467994 48 1 0 -3.513720 -2.865532 -0.042349 49 1 0 -1.550946 -2.685083 1.490904 50 1 0 -0.680562 -0.607834 1.982945 51 1 0 -3.373327 -1.212767 -1.687324 52 8 0 -2.614330 0.291777 -0.600231 53 8 0 -4.811679 -0.412284 -0.444519 54 8 0 -3.796315 -1.644186 1.622178 55 1 0 -4.757625 -1.610453 1.458229 56 8 0 -1.160290 -2.645330 -0.556611 57 1 0 -0.203977 -2.742195 -0.405471 58 6 0 -1.433455 1.870489 0.792112 59 8 0 -1.719756 2.658189 -0.243156 60 8 0 -0.806737 2.224837 1.773393 61 6 0 -1.206344 4.005963 -0.172996 62 1 0 -1.512966 4.479341 -1.105634 63 1 0 -1.634055 4.528537 0.686784 64 1 0 -0.117385 3.993591 -0.083268 65 6 0 -7.096048 -0.535969 -1.258579 66 6 0 -7.180847 1.307756 0.300440 67 6 0 -6.112189 2.145151 -0.449226 68 6 0 -5.650280 1.446639 -1.742973 69 6 0 -5.644730 -0.072533 -1.553170 70 1 0 -7.581848 -0.748511 -2.214579 71 1 0 -5.244062 2.274964 0.211655 72 1 0 -6.392480 1.687958 -2.512373 73 1 0 -5.264829 -0.561912 -2.459362 74 1 0 -6.714544 0.662364 1.048176 75 8 0 -7.886273 0.471522 -0.644540 76 8 0 -8.099813 2.095872 0.956918 77 1 0 -8.346317 2.812196 0.344011 78 8 0 -6.688340 3.409615 -0.764440 79 1 0 -6.046248 3.873809 -1.325207 80 8 0 -4.419318 1.971690 -2.209739 81 1 0 -3.700842 1.642687 -1.631799 82 6 0 -7.108667 -1.821014 -0.415611 83 8 0 -7.415816 -2.886244 -1.175572 84 8 0 -6.868955 -1.890213 0.772411 85 1 0 1.159357 2.116458 2.234631 86 6 0 -7.441715 -4.154558 -0.491283 87 1 0 -8.168353 -4.128427 0.324778 88 1 0 -7.730305 -4.888633 -1.244028 89 1 0 -6.453932 -4.388077 -0.083849 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1192577 0.0229532 0.0210885 Leave Link 202 at Thu Mar 27 05:53:01 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7714.0191055093 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 05:53:01 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.06D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 728 728 728 728 728 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 05:53:03 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 05:53:04 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= 0.002918 -0.001987 -0.001809 Rot= 0.999999 0.001116 -0.000504 0.000047 Ang= 0.14 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.006841 0.005975 0.004547 Rot= 0.999995 -0.002778 0.001167 -0.000135 Ang= -0.35 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.98D-01 Max alpha theta= 5.869 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 05:53:07 2014, MaxMem= 1048576000 cpu: 27.7 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.97470143392 DIIS: error= 2.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97470143392 IErMin= 1 ErrMin= 2.09D-04 ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-04 BMatP= 1.95D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 18.633 Goal= None Shift= 0.000 RMSDP=4.37D-05 MaxDP=2.87D-03 OVMax= 2.39D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.36D-05 CP: 1.00D+00 E= -2856.97484526092 Delta-E= -0.000143826992 Rises=F Damp=F DIIS: error= 2.19D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97484526092 IErMin= 1 ErrMin= 2.09D-04 ErrMax= 2.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-05 BMatP= 1.95D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03 Coeff-Com: 0.369D+00 0.631D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.368D+00 0.632D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=1.43D-03 DE=-1.44D-04 OVMax= 1.67D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.44D-05 CP: 1.00D+00 8.94D-01 E= -2856.97487903077 Delta-E= -0.000033769855 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97487903077 IErMin= 3 ErrMin= 1.85D-04 ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-05 BMatP= 9.20D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: 0.461D-02 0.419D+00 0.576D+00 Coeff-En: 0.000D+00 0.365D+00 0.635D+00 Coeff: 0.460D-02 0.419D+00 0.576D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=6.95D-06 MaxDP=9.18D-04 DE=-3.38D-05 OVMax= 8.86D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.97461027289 Delta-E= 0.000268757876 Rises=F Damp=F DIIS: error= 7.37D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97461027289 IErMin= 1 ErrMin= 7.37D-05 ErrMax= 7.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-06 BMatP= 9.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=6.95D-06 MaxDP=9.18D-04 DE= 2.69D-04 OVMax= 1.07D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.31D-05 CP: 1.00D+00 E= -2856.97461016564 Delta-E= 0.000000107257 Rises=F Damp=F DIIS: error= 1.57D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97461027289 IErMin= 1 ErrMin= 7.37D-05 ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 9.15D-06 IDIUse=3 WtCom= 4.44D-01 WtEn= 5.56D-01 Coeff-Com: 0.530D+00 0.470D+00 Coeff-En: 0.504D+00 0.496D+00 Coeff: 0.516D+00 0.484D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.75D-06 MaxDP=9.23D-04 DE= 1.07D-07 OVMax= 1.20D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.69D-06 CP: 1.00D+00 9.68D-01 E= -2856.97461552930 Delta-E= -0.000005363667 Rises=F Damp=F DIIS: error= 9.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97461552930 IErMin= 1 ErrMin= 7.37D-05 ErrMax= 9.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-06 BMatP= 9.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-01 0.370D+00 0.610D+00 Coeff: 0.197D-01 0.370D+00 0.610D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=3.53D-04 DE=-5.36D-06 OVMax= 4.75D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.32D-07 CP: 1.00D+00 9.88D-01 6.37D-01 E= -2856.97461839112 Delta-E= -0.000002861816 Rises=F Damp=F DIIS: error= 6.44D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97461839112 IErMin= 4 ErrMin= 6.44D-06 ErrMax= 6.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 3.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-02 0.195D+00 0.345D+00 0.464D+00 Coeff: -0.391D-02 0.195D+00 0.345D+00 0.464D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.86D-07 MaxDP=4.19D-05 DE=-2.86D-06 OVMax= 4.04D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 9.89D-01 6.43D-01 5.22D-01 E= -2856.97461848040 Delta-E= -0.000000089285 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97461848040 IErMin= 5 ErrMin= 1.61D-06 ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-09 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-02 0.963D-01 0.172D+00 0.256D+00 0.479D+00 Coeff: -0.276D-02 0.963D-01 0.172D+00 0.256D+00 0.479D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=7.45D-08 MaxDP=8.34D-06 DE=-8.93D-08 OVMax= 1.48D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.54D-08 CP: 1.00D+00 9.89D-01 6.43D-01 5.28D-01 6.88D-01 E= -2856.97461848225 Delta-E= -0.000000001848 Rises=F Damp=F DIIS: error= 7.85D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97461848225 IErMin= 6 ErrMin= 7.85D-07 ErrMax= 7.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-10 BMatP= 3.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-02 0.371D-01 0.666D-01 0.105D+00 0.298D+00 0.495D+00 Coeff: -0.125D-02 0.371D-01 0.666D-01 0.105D+00 0.298D+00 0.495D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.69D-08 MaxDP=4.04D-06 DE=-1.85D-09 OVMax= 6.90D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.05D-08 CP: 1.00D+00 9.89D-01 6.43D-01 5.28D-01 7.31D-01 CP: 7.14D-01 E= -2856.97461848263 Delta-E= -0.000000000375 Rises=F Damp=F DIIS: error= 2.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97461848263 IErMin= 7 ErrMin= 2.31D-07 ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-11 BMatP= 4.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-03 0.764D-02 0.139D-01 0.242D-01 0.108D+00 0.310D+00 Coeff-Com: 0.537D+00 Coeff: -0.328D-03 0.764D-02 0.139D-01 0.242D-01 0.108D+00 0.310D+00 Coeff: 0.537D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=1.25D-06 DE=-3.75D-10 OVMax= 2.02D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.72D-09 CP: 1.00D+00 9.89D-01 6.43D-01 5.29D-01 7.43D-01 CP: 7.67D-01 6.77D-01 E= -2856.97461848300 Delta-E= -0.000000000369 Rises=F Damp=F DIIS: error= 4.29D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.97461848300 IErMin= 8 ErrMin= 4.29D-08 ErrMax= 4.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-12 BMatP= 6.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-04-0.880D-03-0.149D-02-0.107D-02 0.179D-01 0.101D+00 Coeff-Com: 0.293D+00 0.592D+00 Coeff: -0.139D-04-0.880D-03-0.149D-02-0.107D-02 0.179D-01 0.101D+00 Coeff: 0.293D+00 0.592D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.10D-09 MaxDP=2.72D-07 DE=-3.69D-10 OVMax= 3.54D-07 SCF Done: E(RB3LYP) = -2856.97461848 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0086 KE= 2.832492122714D+03 PE=-2.212132177446D+04 EE= 8.717835927757D+03 Leave Link 502 at Thu Mar 27 05:56:04 2014, MaxMem= 1048576000 cpu: 1408.8 (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 Thu Mar 27 05:56:05 2014, MaxMem= 1048576000 cpu: 4.2 (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 Thu Mar 27 05:56:05 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 05:56:58 2014, MaxMem= 1048576000 cpu: 419.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 4.85283781D-01-1.14325298D+00-7.38726897D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002980815 -0.000266280 0.000421184 2 6 -0.001550770 0.000309957 0.002851661 3 6 -0.000596188 0.000135740 0.000439244 4 6 0.000414622 -0.000311545 0.000659153 5 6 -0.000082999 -0.001366269 -0.000342015 6 1 -0.001256959 -0.000077333 -0.001286325 7 1 0.000680771 0.000971154 0.000319591 8 1 -0.000480725 -0.000157334 -0.000601749 9 1 0.001630688 0.000586336 -0.000949738 10 8 -0.000089270 -0.001658070 -0.003075510 11 8 0.000138689 0.004049858 0.000883229 12 8 0.000829645 -0.000594681 0.000750449 13 1 -0.000138552 -0.000172805 -0.000364289 14 8 -0.000725647 -0.000786500 -0.000068622 15 1 0.000262564 0.000148991 -0.000021195 16 6 -0.000624368 0.001670766 0.000641028 17 8 -0.000834677 -0.000432165 0.000551661 18 8 0.000691024 0.000267234 -0.000632376 19 6 0.000511163 -0.000451677 -0.000147411 20 1 -0.000140142 0.000087552 0.000366909 21 1 -0.000394589 0.000093882 -0.000158443 22 1 0.000017808 0.000616228 0.000020631 23 6 -0.000810825 0.000606147 0.000090897 24 6 0.000091144 0.002385925 -0.000442934 25 6 -0.000258359 0.000007625 -0.002708742 26 6 0.001283405 -0.000771804 0.000161018 27 6 0.000576212 -0.002890261 -0.001638055 28 1 0.000569466 0.000814631 0.000239313 29 1 -0.001138988 0.000595962 -0.000027391 30 1 0.000199463 0.000947838 0.000945298 31 1 -0.000383554 0.001037775 0.000340095 32 1 0.000477233 0.000556322 0.000850125 33 8 -0.001617448 0.000598167 0.002281420 34 8 -0.001503007 -0.003617164 0.000244048 35 8 -0.001272333 -0.000655263 -0.000258065 36 1 -0.000273244 0.000067345 0.000145629 37 8 -0.002223232 0.000333809 0.000699822 38 1 0.000320852 -0.000335237 -0.000455914 39 6 -0.001550974 -0.001304203 0.000177344 40 8 -0.002764641 -0.001638918 -0.001333875 41 8 0.001871579 -0.000544572 0.000722401 42 6 0.002059855 0.001139086 -0.001188526 43 6 0.000059368 0.001237300 -0.002306061 44 6 -0.000608754 -0.000444996 0.000673883 45 6 0.000295944 -0.000000432 -0.001441652 46 6 -0.000572481 0.003133125 0.000300719 47 1 0.000723918 -0.000393170 -0.000123556 48 1 -0.000261811 -0.000606487 0.001012258 49 1 0.001658772 -0.001072175 -0.000022899 50 1 -0.000934511 0.000486141 -0.000285626 51 1 0.000375477 -0.000547547 0.000309302 52 8 0.000572169 0.000203757 -0.000660535 53 8 -0.001704643 -0.004692831 0.001752312 54 8 0.000025554 -0.001685892 -0.000640961 55 1 -0.000370371 0.001513220 0.000263267 56 8 -0.002044470 0.002825488 0.001555165 57 1 0.003424050 -0.001820056 -0.000161744 58 6 0.000590187 -0.003253116 0.000862957 59 8 -0.000016451 0.000935111 -0.000503574 60 8 0.003622458 0.000611310 0.000642800 61 6 0.000046210 0.000351919 0.000439028 62 1 -0.000043074 -0.000509314 0.000254082 63 1 0.000278193 -0.000310721 -0.000214874 64 1 -0.000259402 -0.000314381 0.000206446 65 6 -0.001893306 0.000801966 0.000895391 66 6 0.000628215 0.000514054 0.001427698 67 6 -0.000839399 -0.001098090 -0.000460450 68 6 0.000797392 0.000414587 -0.000514913 69 6 0.002589598 0.003147390 -0.000965028 70 1 -0.000391078 -0.000364888 0.000112239 71 1 -0.000079810 0.000321735 0.000400896 72 1 0.000177038 -0.000208625 -0.000296260 73 1 -0.000917520 -0.000884380 0.000107803 74 1 0.000752120 0.000672715 -0.000191135 75 8 0.000790165 -0.001119683 -0.001060770 76 8 -0.002444070 -0.000513522 -0.000819746 77 1 0.002022095 0.000728589 0.000706454 78 8 0.000428079 -0.000014274 0.000911343 79 1 -0.000200600 0.000097793 -0.000410988 80 8 -0.001056019 -0.001325675 -0.000711206 81 1 -0.000045421 0.001457335 0.000873013 82 6 0.000506709 0.000716408 -0.000781111 83 8 0.000202317 -0.000781712 -0.000876574 84 8 -0.000682219 -0.000105128 0.001299272 85 1 -0.000109516 0.001561670 -0.000651884 86 6 -0.000031322 -0.000101804 0.000332798 87 1 0.000252297 -0.000077603 -0.000308061 88 1 0.000107249 0.000489907 0.000058423 89 1 -0.000314834 0.000028735 -0.000088915 ------------------------------------------------------------------- Cartesian Forces: Max 0.004692831 RMS 0.001143345 Leave Link 716 at Thu Mar 27 05:56:58 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011987743 RMS 0.001275571 Search for a local minimum. Step number 8 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12756D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 ITU= 0 -1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00301 0.00310 0.00323 0.00499 0.00515 Eigenvalues --- 0.00521 0.00527 0.00538 0.00547 0.00699 Eigenvalues --- 0.00919 0.00998 0.01031 0.01057 0.01125 Eigenvalues --- 0.01251 0.01271 0.01282 0.01297 0.01303 Eigenvalues --- 0.01356 0.01365 0.01418 0.01429 0.01434 Eigenvalues --- 0.01439 0.01474 0.01489 0.01511 0.01528 Eigenvalues --- 0.01536 0.01548 0.01560 0.01600 0.01622 Eigenvalues --- 0.01756 0.01843 0.02059 0.02152 0.02167 Eigenvalues --- 0.02229 0.02307 0.02324 0.02967 0.03056 Eigenvalues --- 0.03082 0.03404 0.03450 0.03705 0.04217 Eigenvalues --- 0.04286 0.04346 0.04378 0.04433 0.04509 Eigenvalues --- 0.04555 0.04668 0.04746 0.04834 0.04852 Eigenvalues --- 0.04914 0.04932 0.04954 0.05060 0.05145 Eigenvalues --- 0.05176 0.05226 0.05388 0.05500 0.05596 Eigenvalues --- 0.05624 0.05767 0.05896 0.05929 0.06108 Eigenvalues --- 0.06262 0.06428 0.06447 0.06505 0.06555 Eigenvalues --- 0.06657 0.06711 0.06769 0.06818 0.06881 Eigenvalues --- 0.07056 0.07097 0.07161 0.07219 0.07780 Eigenvalues --- 0.08020 0.08030 0.08533 0.08972 0.09312 Eigenvalues --- 0.09443 0.09657 0.10233 0.10241 0.10254 Eigenvalues --- 0.10474 0.10672 0.10674 0.10700 0.10957 Eigenvalues --- 0.11135 0.11493 0.12268 0.12392 0.12891 Eigenvalues --- 0.12992 0.14764 0.15681 0.15732 0.15940 Eigenvalues --- 0.15960 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16077 0.16176 0.16205 0.16660 Eigenvalues --- 0.16847 0.16925 0.17301 0.17643 0.17995 Eigenvalues --- 0.18924 0.19327 0.19400 0.19444 0.19552 Eigenvalues --- 0.19701 0.20117 0.20235 0.20446 0.21297 Eigenvalues --- 0.21635 0.22073 0.23549 0.23689 0.24845 Eigenvalues --- 0.24966 0.24989 0.24992 0.24998 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25242 0.25871 0.25921 0.26028 0.26464 Eigenvalues --- 0.26817 0.26970 0.27472 0.27492 0.27572 Eigenvalues --- 0.27678 0.27811 0.28201 0.28244 0.28341 Eigenvalues --- 0.29036 0.29455 0.30310 0.30365 0.30523 Eigenvalues --- 0.30547 0.30579 0.30635 0.30638 0.30671 Eigenvalues --- 0.30724 0.30774 0.30887 0.30916 0.31038 Eigenvalues --- 0.31096 0.31134 0.31176 0.31257 0.31334 Eigenvalues --- 0.31582 0.31750 0.31768 0.31782 0.31820 Eigenvalues --- 0.31889 0.31918 0.31930 0.31938 0.31942 Eigenvalues --- 0.32276 0.32858 0.33547 0.35041 0.36244 Eigenvalues --- 0.37844 0.38669 0.38982 0.39307 0.40415 Eigenvalues --- 0.40619 0.40756 0.40838 0.41028 0.41258 Eigenvalues --- 0.41379 0.41655 0.41839 0.42485 0.42764 Eigenvalues --- 0.42985 0.43266 0.43421 0.43650 0.43834 Eigenvalues --- 0.44082 0.44554 0.44634 0.46680 0.47249 Eigenvalues --- 0.51215 0.52009 0.52130 0.52802 0.53146 Eigenvalues --- 0.53161 0.53308 0.53543 0.53880 0.54008 Eigenvalues --- 0.54066 0.54119 0.54148 0.54186 0.54223 Eigenvalues --- 0.67627 0.78360 0.86985 0.89460 0.89939 Eigenvalues --- 0.90274 RFO step: Lambda=-4.49469552D-03 EMin= 3.01303464D-03 Quartic linear search produced a step of -0.02672. Iteration 1 RMS(Cart)= 0.13707395 RMS(Int)= 0.00157070 Iteration 2 RMS(Cart)= 0.00553082 RMS(Int)= 0.00004977 Iteration 3 RMS(Cart)= 0.00000751 RMS(Int)= 0.00004972 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004972 ITry= 1 IFail=0 DXMaxC= 6.42D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53626 -0.00166 -0.00002 -0.00232 -0.00228 2.53399 R2 2.59046 0.00070 -0.00004 0.00265 0.00268 2.59314 R3 2.83332 -0.00207 0.00005 -0.00624 -0.00619 2.82714 R4 2.88317 -0.00034 -0.00001 -0.00276 -0.00282 2.88035 R5 2.07191 0.00009 -0.00019 0.00218 0.00199 2.07390 R6 2.73063 0.00260 -0.00002 0.00820 0.00817 2.73880 R7 2.61908 0.00077 -0.00005 0.00326 0.00321 2.62229 R8 2.92394 0.00098 -0.00001 0.00282 0.00274 2.92668 R9 2.06849 -0.00022 -0.00020 0.00143 0.00123 2.06971 R10 2.67835 -0.00061 0.00006 -0.00172 -0.00166 2.67669 R11 2.83646 0.00046 0.00002 0.00138 0.00140 2.83786 R12 2.08004 0.00029 -0.00016 0.00266 0.00250 2.08254 R13 2.69934 -0.00057 0.00007 -0.00191 -0.00184 2.69750 R14 2.04806 -0.00024 -0.00010 0.00017 0.00007 2.04813 R15 2.71233 0.00128 -0.00005 0.00516 0.00512 2.71744 R16 1.83515 0.00027 0.00002 0.00041 0.00043 1.83558 R17 1.83615 0.00002 0.00003 -0.00016 -0.00013 1.83602 R18 2.53967 0.00064 -0.00007 0.00185 0.00178 2.54145 R19 2.29099 0.00088 -0.00011 0.00235 0.00224 2.29323 R20 2.71998 -0.00031 0.00002 -0.00084 -0.00082 2.71916 R21 2.06670 -0.00039 -0.00012 -0.00009 -0.00022 2.06648 R22 2.06631 -0.00043 -0.00012 -0.00020 -0.00032 2.06599 R23 2.06027 -0.00045 -0.00015 0.00012 -0.00004 2.06024 R24 2.89880 0.00160 0.00003 0.00514 0.00515 2.90394 R25 2.07459 -0.00001 -0.00017 0.00164 0.00147 2.07606 R26 2.70571 -0.00314 -0.00007 -0.00064 -0.00074 2.70497 R27 2.91952 -0.00231 0.00002 -0.00662 -0.00660 2.91292 R28 2.93554 -0.00230 -0.00013 -0.00252 -0.00267 2.93286 R29 2.06847 0.00010 -0.00022 0.00283 0.00261 2.07108 R30 2.71466 -0.00072 -0.00003 0.00199 0.00199 2.71665 R31 2.64517 -0.00571 -0.00023 0.00004 -0.00019 2.64497 R32 2.93947 0.00166 0.00008 0.00323 0.00330 2.94277 R33 2.06650 -0.00036 -0.00018 0.00077 0.00059 2.06709 R34 2.69196 0.00136 0.00006 0.00197 0.00203 2.69399 R35 2.89866 0.00151 0.00002 0.00277 0.00284 2.90150 R36 2.07662 0.00032 -0.00019 0.00314 0.00295 2.07957 R37 2.66293 -0.00149 0.00005 -0.00377 -0.00372 2.65920 R38 2.06698 -0.00017 -0.00017 0.00118 0.00101 2.06799 R39 2.72058 -0.00542 -0.00008 -0.00634 -0.00642 2.71416 R40 1.83495 0.00020 0.00001 0.00022 0.00023 1.83518 R41 1.84359 0.00028 0.00001 0.00048 0.00049 1.84408 R42 2.51424 0.00241 -0.00002 0.00241 0.00240 2.51663 R43 2.28821 0.00158 -0.00014 0.00392 0.00378 2.29199 R44 1.86207 -0.00070 0.00003 -0.00020 -0.00017 1.86190 R45 2.92302 -0.00813 -0.00016 -0.01217 -0.01239 2.91063 R46 2.07527 -0.00057 -0.00018 0.00036 0.00018 2.07546 R47 2.69383 0.00006 0.00001 0.00146 0.00153 2.69535 R48 2.87365 -0.00052 0.00011 -0.00533 -0.00521 2.86844 R49 2.91352 0.00210 0.00005 0.00270 0.00276 2.91628 R50 2.06888 -0.00005 -0.00018 0.00188 0.00169 2.07057 R51 2.67737 0.00209 0.00003 0.00641 0.00647 2.68384 R52 2.65481 0.00095 -0.00002 0.00325 0.00323 2.65804 R53 2.89540 0.00204 -0.00003 0.00271 0.00271 2.89812 R54 2.07636 0.00022 -0.00017 0.00252 0.00235 2.07872 R55 2.67759 -0.00021 0.00000 -0.00058 -0.00057 2.67702 R56 2.99245 -0.00070 0.00000 -0.00051 -0.00056 2.99189 R57 2.07876 0.00078 -0.00020 0.00412 0.00392 2.08269 R58 2.66035 -0.00109 0.00002 -0.00332 -0.00330 2.65705 R59 2.06215 -0.00052 -0.00013 -0.00111 -0.00125 2.06090 R60 2.69808 0.00074 -0.00006 0.00449 0.00444 2.70252 R61 1.84394 0.00037 0.00002 0.00058 0.00060 1.84455 R62 1.83873 0.00352 -0.00006 0.00687 0.00681 1.84554 R63 2.51711 -0.00006 -0.00007 0.00069 0.00062 2.51773 R64 2.29992 0.00256 -0.00011 0.00403 0.00392 2.30384 R65 2.72868 -0.00069 0.00000 0.00014 0.00013 2.72881 R66 2.05964 -0.00043 -0.00015 0.00009 -0.00007 2.05958 R67 2.06598 -0.00043 -0.00012 -0.00026 -0.00038 2.06560 R68 2.06494 -0.00024 -0.00012 -0.00049 -0.00061 2.06433 R69 2.93235 0.00121 0.00004 0.00422 0.00425 2.93661 R70 2.06587 0.00015 -0.00021 0.00294 0.00273 2.06860 R71 2.68350 -0.00093 0.00006 -0.00231 -0.00224 2.68126 R72 2.90434 -0.00035 0.00002 -0.00066 -0.00064 2.90370 R73 2.93076 -0.00083 0.00007 -0.00383 -0.00376 2.92700 R74 2.06411 -0.00021 -0.00020 0.00161 0.00141 2.06552 R75 2.73188 0.00111 0.00004 0.00288 0.00292 2.73480 R76 2.60247 0.00035 -0.00004 0.00156 0.00152 2.60399 R77 2.91230 0.00054 -0.00001 0.00286 0.00284 2.91514 R78 2.07634 0.00022 -0.00014 0.00201 0.00187 2.07822 R79 2.69256 -0.00013 0.00003 -0.00060 -0.00057 2.69200 R80 2.89316 0.00040 -0.00011 0.00394 0.00383 2.89699 R81 2.07102 0.00004 -0.00020 0.00243 0.00224 2.07325 R82 2.67836 -0.00096 0.00007 -0.00284 -0.00277 2.67559 R83 2.07440 -0.00001 -0.00015 0.00145 0.00130 2.07570 R84 1.84143 -0.00042 0.00002 -0.00096 -0.00095 1.84048 R85 1.83432 0.00015 0.00002 0.00011 0.00013 1.83445 R86 1.85007 -0.00001 0.00003 -0.00020 -0.00017 1.84989 R87 2.53997 0.00080 -0.00008 0.00237 0.00229 2.54227 R88 2.29401 0.00114 -0.00010 0.00246 0.00236 2.29638 R89 2.72379 -0.00031 0.00003 -0.00071 -0.00068 2.72311 R90 2.06546 -0.00040 -0.00013 -0.00007 -0.00020 2.06526 R91 2.06039 -0.00040 -0.00015 0.00027 0.00012 2.06051 R92 2.06685 -0.00033 -0.00012 0.00014 0.00001 2.06687 A1 2.15932 0.00010 -0.00004 -0.00058 -0.00066 2.15866 A2 2.12338 0.00052 -0.00007 0.00322 0.00317 2.12655 A3 2.00045 -0.00063 0.00010 -0.00268 -0.00256 1.99789 A4 1.91866 -0.00020 0.00007 -0.00660 -0.00662 1.91204 A5 1.92562 -0.00069 -0.00002 -0.01384 -0.01404 1.91158 A6 1.93827 -0.00053 0.00002 0.00047 0.00059 1.93886 A7 1.89756 -0.00011 0.00003 -0.00418 -0.00433 1.89323 A8 1.94812 0.00071 -0.00016 0.01274 0.01257 1.96068 A9 1.83369 0.00086 0.00006 0.01168 0.01182 1.84551 A10 1.90308 -0.00039 0.00005 -0.01023 -0.01043 1.89265 A11 1.87295 0.00012 -0.00003 0.00643 0.00648 1.87943 A12 1.95770 0.00006 -0.00003 -0.00223 -0.00219 1.95551 A13 1.90187 0.00038 -0.00007 0.00951 0.00956 1.91143 A14 1.95520 0.00020 0.00003 0.00073 0.00076 1.95596 A15 1.87030 -0.00035 0.00005 -0.00327 -0.00327 1.86703 A16 1.94026 0.00047 -0.00001 -0.00395 -0.00417 1.93609 A17 1.85371 0.00034 -0.00006 0.00635 0.00636 1.86007 A18 1.95525 -0.00043 0.00007 -0.00166 -0.00156 1.95368 A19 1.89975 -0.00036 0.00000 0.00175 0.00180 1.90155 A20 1.87245 0.00007 -0.00002 -0.00054 -0.00048 1.87197 A21 1.94268 -0.00009 0.00002 -0.00194 -0.00195 1.94073 A22 2.13065 0.00003 0.00002 -0.00353 -0.00361 2.12704 A23 2.06538 -0.00014 -0.00005 0.00075 0.00075 2.06612 A24 2.08715 0.00011 0.00003 0.00276 0.00284 2.08999 A25 2.02182 0.00001 0.00009 -0.00293 -0.00298 2.01883 A26 2.05573 0.00000 0.00006 0.00242 0.00248 2.05821 A27 1.87893 0.00061 0.00002 0.00428 0.00430 1.88323 A28 1.87927 0.00032 0.00003 0.00193 0.00195 1.88122 A29 1.95310 -0.00139 -0.00002 -0.00686 -0.00689 1.94621 A30 2.15685 0.00041 -0.00014 0.00262 0.00248 2.15933 A31 2.17321 0.00098 0.00016 0.00426 0.00442 2.17763 A32 2.01200 0.00034 -0.00008 0.00240 0.00232 2.01432 A33 1.92641 0.00001 0.00004 -0.00014 -0.00011 1.92631 A34 1.92554 0.00001 0.00003 -0.00004 -0.00002 1.92552 A35 1.84161 -0.00065 0.00010 -0.00530 -0.00519 1.83642 A36 1.90278 0.00017 -0.00006 0.00201 0.00195 1.90473 A37 1.93409 0.00023 -0.00005 0.00174 0.00168 1.93577 A38 1.93310 0.00021 -0.00005 0.00154 0.00149 1.93459 A39 1.88326 0.00043 -0.00001 0.00299 0.00296 1.88623 A40 1.97091 0.00062 -0.00013 0.00475 0.00445 1.97536 A41 1.94702 0.00080 0.00037 -0.00606 -0.00560 1.94142 A42 1.83436 -0.00008 0.00003 0.00204 0.00208 1.83644 A43 1.86468 0.00006 0.00003 -0.00242 -0.00242 1.86226 A44 1.95530 -0.00182 -0.00029 -0.00097 -0.00120 1.95410 A45 1.87995 0.00070 0.00007 0.00542 0.00548 1.88543 A46 1.90218 0.00212 0.00001 0.00198 0.00188 1.90406 A47 2.01992 -0.00015 -0.00005 -0.01664 -0.01657 2.00335 A48 1.91712 -0.00022 0.00027 -0.00602 -0.00572 1.91140 A49 1.81909 0.00138 0.00017 0.00994 0.01013 1.82922 A50 1.92227 -0.00378 -0.00044 0.00558 0.00512 1.92738 A51 1.94550 -0.00189 -0.00010 -0.00139 -0.00169 1.94381 A52 1.88811 0.00054 -0.00001 -0.00140 -0.00137 1.88674 A53 1.97539 -0.00056 -0.00012 -0.00362 -0.00371 1.97168 A54 1.88530 0.00110 -0.00008 0.01287 0.01282 1.89812 A55 1.93551 0.00143 0.00036 -0.00451 -0.00407 1.93144 A56 1.82748 -0.00045 -0.00006 -0.00086 -0.00096 1.82652 A57 1.92668 -0.00021 -0.00003 0.00353 0.00336 1.93004 A58 1.86379 0.00065 -0.00002 0.00156 0.00153 1.86532 A59 1.98322 -0.00099 0.00010 -0.00417 -0.00407 1.97916 A60 1.88249 -0.00081 0.00009 -0.01298 -0.01283 1.86966 A61 1.96123 0.00138 -0.00013 0.01184 0.01174 1.97297 A62 1.83886 -0.00005 0.00001 -0.00134 -0.00132 1.83755 A63 1.91231 0.00007 0.00009 0.00300 0.00310 1.91541 A64 1.87956 0.00088 -0.00023 0.01639 0.01619 1.89576 A65 1.91997 -0.00073 0.00011 -0.00919 -0.00917 1.91080 A66 1.91819 -0.00102 0.00001 -0.00711 -0.00722 1.91097 A67 1.92078 -0.00018 0.00004 -0.00857 -0.00848 1.91230 A68 1.91260 0.00100 -0.00003 0.00596 0.00592 1.91851 A69 2.00368 -0.00116 0.00003 -0.00245 -0.00254 2.00114 A70 2.14272 -0.01199 -0.00045 -0.01271 -0.01316 2.12956 A71 1.89694 0.00014 0.00004 0.00016 0.00020 1.89714 A72 1.90032 0.00099 -0.00008 0.00785 0.00777 1.90809 A73 2.02469 -0.00030 -0.00032 0.00283 0.00250 2.02719 A74 2.11923 -0.00130 0.00004 -0.00833 -0.00830 2.11093 A75 2.13826 0.00162 0.00027 0.00584 0.00610 2.14436 A76 1.94421 0.00256 -0.00011 0.01635 0.01624 1.96045 A77 1.88324 0.00034 0.00002 -0.00435 -0.00430 1.87894 A78 1.90768 0.00043 -0.00013 0.00637 0.00606 1.91374 A79 1.97207 -0.00705 -0.00028 -0.01703 -0.01721 1.95486 A80 1.92447 -0.00068 0.00011 0.00160 0.00173 1.92619 A81 1.85606 0.00235 0.00010 0.00816 0.00814 1.86421 A82 1.91939 0.00459 0.00018 0.00524 0.00551 1.92490 A83 1.93738 0.00012 -0.00002 -0.00141 -0.00136 1.93602 A84 1.97674 -0.00015 0.00003 0.00120 0.00112 1.97787 A85 1.86247 -0.00095 0.00011 -0.01226 -0.01212 1.85035 A86 1.83682 -0.00061 0.00000 -0.00286 -0.00283 1.83399 A87 1.93021 0.00072 -0.00014 0.00847 0.00829 1.93850 A88 1.92141 0.00095 0.00001 0.00771 0.00773 1.92914 A89 1.94162 -0.00035 0.00004 -0.00129 -0.00128 1.94034 A90 1.86653 0.00040 0.00006 0.00514 0.00526 1.87179 A91 1.95690 -0.00005 -0.00004 -0.00439 -0.00452 1.95239 A92 1.86393 0.00063 -0.00006 0.00767 0.00759 1.87153 A93 1.89180 -0.00026 0.00001 -0.00309 -0.00306 1.88873 A94 1.94124 -0.00034 -0.00002 -0.00341 -0.00341 1.93782 A95 1.95840 -0.00258 -0.00005 -0.00235 -0.00255 1.95586 A96 1.84714 0.00076 -0.00003 0.00642 0.00638 1.85352 A97 1.83810 0.00202 0.00027 0.00219 0.00258 1.84068 A98 1.88358 0.00074 0.00008 0.00048 0.00066 1.88424 A99 1.98015 -0.00010 -0.00012 -0.00129 -0.00145 1.97870 A100 1.95279 -0.00086 -0.00015 -0.00504 -0.00522 1.94757 A101 1.86623 -0.00381 -0.00046 -0.00301 -0.00342 1.86281 A102 1.96490 0.00107 0.00026 -0.00631 -0.00597 1.95893 A103 1.91469 0.00067 0.00004 -0.00152 -0.00154 1.91314 A104 1.89215 0.00394 0.00021 0.01343 0.01338 1.90553 A105 1.89730 -0.00169 -0.00002 -0.00615 -0.00609 1.89121 A106 1.92639 -0.00034 -0.00005 0.00345 0.00348 1.92987 A107 1.98197 -0.00063 0.00008 0.00694 0.00684 1.98881 A108 2.08789 -0.00059 0.00003 0.00307 0.00310 2.09099 A109 1.86672 0.00109 -0.00011 0.00812 0.00802 1.87474 A110 1.84064 0.00230 -0.00031 0.01619 0.01588 1.85652 A111 1.98740 0.00109 0.00005 -0.00351 -0.00346 1.98394 A112 2.12310 0.00038 -0.00017 0.00537 0.00520 2.12830 A113 2.17142 -0.00140 0.00015 -0.00184 -0.00170 2.16973 A114 2.02393 -0.00201 -0.00016 0.00248 0.00233 2.02626 A115 1.83775 -0.00041 0.00010 -0.00434 -0.00424 1.83351 A116 1.92331 0.00004 0.00003 0.00011 0.00014 1.92346 A117 1.92597 -0.00044 0.00000 0.00015 0.00015 1.92613 A118 1.93401 0.00034 -0.00005 0.00216 0.00212 1.93613 A119 1.93429 0.00042 -0.00004 0.00122 0.00118 1.93547 A120 1.90785 0.00003 -0.00005 0.00056 0.00051 1.90836 A121 1.88354 -0.00009 0.00002 -0.00321 -0.00319 1.88035 A122 1.97215 -0.00007 -0.00008 0.00251 0.00241 1.97456 A123 1.94069 0.00052 0.00007 0.00353 0.00357 1.94427 A124 1.84293 0.00023 0.00004 0.00005 0.00010 1.84303 A125 1.88960 -0.00057 0.00000 -0.00792 -0.00792 1.88168 A126 1.92994 -0.00007 -0.00003 0.00406 0.00400 1.93394 A127 1.93454 0.00015 0.00004 -0.00113 -0.00108 1.93346 A128 1.90985 -0.00069 -0.00003 -0.00612 -0.00616 1.90369 A129 1.96192 -0.00056 -0.00004 -0.00389 -0.00394 1.95798 A130 1.89021 0.00035 -0.00005 0.00388 0.00381 1.89402 A131 1.87201 0.00032 -0.00009 0.00546 0.00536 1.87738 A132 1.89338 0.00050 0.00018 0.00238 0.00253 1.89591 A133 1.94721 0.00031 0.00002 0.00224 0.00226 1.94947 A134 1.89386 0.00013 0.00000 -0.00009 -0.00010 1.89376 A135 1.88334 -0.00058 0.00004 -0.00359 -0.00355 1.87978 A136 1.89829 -0.00001 -0.00006 0.00295 0.00289 1.90118 A137 1.91528 0.00031 -0.00004 0.00301 0.00297 1.91825 A138 1.92592 -0.00016 0.00005 -0.00471 -0.00467 1.92124 A139 1.92491 0.00005 0.00002 -0.00035 -0.00033 1.92458 A140 1.86145 0.00045 -0.00007 0.00406 0.00398 1.86543 A141 1.94859 -0.00064 0.00007 -0.00172 -0.00167 1.94692 A142 1.88387 -0.00050 0.00007 -0.00756 -0.00747 1.87640 A143 1.98807 0.00081 -0.00017 0.01157 0.01140 1.99947 A144 1.84981 -0.00020 0.00008 -0.00698 -0.00688 1.84293 A145 1.90416 0.00031 0.00012 -0.00074 -0.00057 1.90359 A146 1.91187 0.00055 -0.00024 0.01433 0.01406 1.92593 A147 1.91028 -0.00021 0.00000 0.00122 0.00112 1.91140 A148 1.89283 -0.00080 0.00009 -0.01029 -0.01019 1.88264 A149 1.92544 -0.00029 0.00010 -0.01041 -0.01031 1.91514 A150 1.91908 0.00044 -0.00007 0.00595 0.00575 1.92483 A151 2.00590 0.00053 0.00007 0.00279 0.00285 2.00876 A152 1.86467 -0.00091 -0.00007 -0.00525 -0.00532 1.85935 A153 1.85950 0.00041 0.00001 0.00222 0.00222 1.86173 A154 1.89492 0.00042 -0.00003 0.00481 0.00478 1.89970 A155 1.93308 -0.00110 -0.00005 -0.00454 -0.00463 1.92845 A156 2.19298 0.00075 -0.00013 0.00353 0.00336 2.19635 A157 2.15710 0.00036 0.00018 0.00112 0.00127 2.15837 A158 2.01867 0.00035 -0.00006 0.00226 0.00220 2.02087 A159 1.92343 0.00016 0.00002 0.00101 0.00103 1.92446 A160 1.84360 -0.00054 0.00010 -0.00442 -0.00432 1.83927 A161 1.92676 0.00016 0.00004 0.00095 0.00099 1.92775 A162 1.93435 0.00010 -0.00005 0.00074 0.00070 1.93505 A163 1.90433 0.00000 -0.00005 0.00079 0.00074 1.90507 A164 1.93102 0.00011 -0.00005 0.00081 0.00076 1.93178 D1 -0.05284 0.00023 -0.00005 0.01303 0.01299 -0.03985 D2 3.08446 0.00028 -0.00004 0.00874 0.00874 3.09319 D3 3.07969 0.00010 -0.00003 0.00766 0.00762 3.08731 D4 -0.06620 0.00015 -0.00003 0.00338 0.00337 -0.06283 D5 -0.28566 -0.00043 0.00008 -0.01105 -0.01100 -0.29667 D6 2.86442 -0.00031 0.00006 -0.00606 -0.00602 2.85840 D7 -3.08278 -0.00028 0.00009 -0.01920 -0.01910 -3.10188 D8 0.05074 -0.00023 0.00006 -0.01724 -0.01716 0.03358 D9 0.05052 -0.00039 0.00011 -0.02410 -0.02401 0.02652 D10 -3.09915 -0.00034 0.00008 -0.02213 -0.02207 -3.12121 D11 1.03789 -0.00066 0.00016 -0.05060 -0.05040 0.98748 D12 -1.01965 -0.00096 0.00023 -0.05997 -0.05970 -1.07935 D13 -3.06924 -0.00065 0.00021 -0.05873 -0.05850 -3.12775 D14 -1.05473 0.00004 0.00010 -0.03248 -0.03234 -1.08707 D15 -3.11226 -0.00026 0.00017 -0.04186 -0.04164 3.12928 D16 1.12132 0.00006 0.00014 -0.04062 -0.04044 1.08088 D17 -3.08068 -0.00027 0.00002 -0.03867 -0.03863 -3.11931 D18 1.14497 -0.00057 0.00009 -0.04804 -0.04793 1.09704 D19 -0.90463 -0.00026 0.00007 -0.04680 -0.04673 -0.95136 D20 0.84384 0.00053 -0.00010 0.02099 0.02087 0.86471 D21 -1.26146 0.00127 -0.00019 0.04024 0.04001 -1.22145 D22 2.93417 0.00003 -0.00006 0.02110 0.02100 2.95517 D23 -2.63794 -0.00075 0.00010 -0.03078 -0.03072 -2.66866 D24 -0.49019 -0.00089 0.00009 -0.02984 -0.02980 -0.51998 D25 1.56335 -0.00015 0.00007 -0.02143 -0.02126 1.54208 D26 0.71778 0.00043 -0.00004 0.03591 0.03590 0.75368 D27 2.78166 0.00046 -0.00008 0.03967 0.03959 2.82125 D28 -1.37703 0.00031 -0.00005 0.04045 0.04043 -1.33660 D29 2.75701 0.00057 -0.00009 0.04321 0.04311 2.80012 D30 -1.46229 0.00059 -0.00013 0.04697 0.04680 -1.41549 D31 0.66220 0.00045 -0.00010 0.04776 0.04764 0.70984 D32 -1.45974 0.00050 -0.00005 0.04576 0.04574 -1.41401 D33 0.60414 0.00053 -0.00009 0.04951 0.04943 0.65357 D34 2.72863 0.00038 -0.00006 0.05030 0.05027 2.77890 D35 -0.82023 0.00008 -0.00002 0.00569 0.00578 -0.81445 D36 1.32671 -0.00024 0.00004 -0.00886 -0.00893 1.31778 D37 -2.87142 0.00012 0.00001 0.00115 0.00115 -2.87026 D38 -0.19281 -0.00003 0.00004 -0.02481 -0.02474 -0.21755 D39 2.95314 -0.00008 0.00003 -0.02047 -0.02043 2.93271 D40 -2.22870 -0.00050 0.00012 -0.03132 -0.03116 -2.25986 D41 0.91725 -0.00055 0.00011 -0.02698 -0.02685 0.89040 D42 1.95044 -0.00023 0.00010 -0.02967 -0.02956 1.92089 D43 -1.18680 -0.00028 0.00009 -0.02533 -0.02524 -1.21204 D44 -1.15023 -0.00005 0.00005 -0.01173 -0.01176 -1.16200 D45 2.99900 -0.00041 0.00004 -0.00541 -0.00528 2.99371 D46 0.92239 0.00003 0.00004 -0.00610 -0.00606 0.91633 D47 2.18720 0.00051 0.00006 0.02468 0.02477 2.21197 D48 -2.01008 -0.00016 -0.00001 0.02747 0.02749 -1.98259 D49 0.07343 0.00115 -0.00011 0.03921 0.03905 0.11248 D50 -3.14085 0.00010 -0.00003 0.00403 0.00400 -3.13684 D51 0.00891 0.00006 0.00000 0.00205 0.00205 0.01096 D52 -1.06292 -0.00010 0.00002 -0.00077 -0.00075 -1.06367 D53 1.04113 0.00012 -0.00002 0.00162 0.00160 1.04274 D54 3.12988 0.00000 0.00000 0.00034 0.00034 3.13022 D55 -2.83290 0.00103 -0.00037 0.05407 0.05368 -2.77923 D56 1.38827 0.00052 -0.00015 0.03653 0.03638 1.42465 D57 -0.71963 0.00005 -0.00015 0.03916 0.03898 -0.68065 D58 1.43069 0.00051 -0.00032 0.04704 0.04672 1.47741 D59 -0.63132 0.00000 -0.00011 0.02950 0.02943 -0.60189 D60 -2.73922 -0.00047 -0.00011 0.03213 0.03202 -2.70720 D61 -0.78982 0.00182 -0.00013 0.04952 0.04938 -0.74044 D62 -2.85184 0.00131 0.00009 0.03198 0.03209 -2.81975 D63 1.32345 0.00084 0.00009 0.03461 0.03468 1.35813 D64 -0.47228 0.00040 0.00001 -0.03134 -0.03141 -0.50369 D65 -2.52087 -0.00039 0.00007 -0.03869 -0.03864 -2.55952 D66 1.74386 0.00048 0.00017 -0.03651 -0.03639 1.70747 D67 2.53167 -0.00163 0.00021 -0.04901 -0.04883 2.48284 D68 -0.65689 -0.00098 0.00001 -0.04109 -0.04113 -0.69802 D69 -1.69722 -0.00064 0.00043 -0.05020 -0.04977 -1.74699 D70 1.39741 0.00001 0.00022 -0.04228 -0.04207 1.35535 D71 0.30273 -0.00164 0.00033 -0.04968 -0.04930 0.25342 D72 -2.88583 -0.00099 0.00012 -0.04176 -0.04160 -2.92743 D73 1.40331 0.00005 0.00021 0.02609 0.02625 1.42956 D74 -0.66704 -0.00052 0.00038 0.01201 0.01239 -0.65465 D75 -2.68377 0.00001 0.00053 0.01602 0.01652 -2.66726 D76 -0.67583 -0.00127 -0.00016 0.02908 0.02890 -0.64692 D77 -2.74617 -0.00184 0.00000 0.01501 0.01504 -2.73113 D78 1.52028 -0.00131 0.00016 0.01901 0.01917 1.53944 D79 -2.85313 0.00217 0.00045 0.03250 0.03290 -2.82023 D80 1.35972 0.00160 0.00061 0.01842 0.01903 1.37875 D81 -0.65702 0.00213 0.00077 0.02243 0.02316 -0.63386 D82 1.16586 0.00195 0.00020 0.00519 0.00523 1.17108 D83 -0.88996 -0.00001 -0.00005 0.00095 0.00081 -0.88915 D84 -2.88387 0.00058 -0.00016 -0.01074 -0.01102 -2.89489 D85 1.59639 -0.00101 0.00070 0.01055 0.01126 1.60764 D86 -2.62601 0.00070 0.00088 0.01496 0.01579 -2.61022 D87 -0.57051 -0.00061 0.00109 0.01605 0.01719 -0.55332 D88 -0.36556 -0.00032 0.00009 -0.03491 -0.03484 -0.40039 D89 1.67634 -0.00102 0.00016 -0.04761 -0.04746 1.62888 D90 -2.58715 -0.00122 0.00022 -0.05054 -0.05032 -2.63747 D91 1.70647 -0.00008 -0.00003 -0.02937 -0.02943 1.67704 D92 -2.53482 -0.00078 0.00004 -0.04207 -0.04206 -2.57687 D93 -0.51513 -0.00098 0.00009 -0.04500 -0.04491 -0.56004 D94 -2.58351 0.00076 0.00004 -0.02551 -0.02549 -2.60901 D95 -0.54161 0.00006 0.00011 -0.03821 -0.03812 -0.57973 D96 1.47807 -0.00014 0.00016 -0.04114 -0.04097 1.43710 D97 -1.23787 0.00077 0.00002 0.00401 0.00409 -1.23378 D98 0.96357 -0.00104 0.00009 -0.00435 -0.00431 0.95926 D99 2.99280 0.00069 0.00014 0.00811 0.00825 3.00104 D100 -1.04766 0.00020 0.00011 -0.00396 -0.00388 -1.05153 D101 1.03450 0.00023 0.00008 0.00535 0.00536 1.03987 D102 -3.13586 -0.00001 0.00013 -0.00597 -0.00594 3.14139 D103 -3.07794 0.00000 0.00010 -0.00030 -0.00017 -3.07811 D104 -0.99578 0.00003 0.00008 0.00902 0.00906 -0.98671 D105 1.11704 -0.00021 0.00012 -0.00231 -0.00223 1.11481 D106 1.18605 -0.00021 0.00010 0.00270 0.00286 1.18891 D107 -3.01497 -0.00018 0.00008 0.01201 0.01210 -3.00288 D108 -0.90215 -0.00042 0.00013 0.00069 0.00080 -0.90136 D109 1.44625 -0.00020 0.00000 -0.00161 -0.00165 1.44460 D110 -0.75725 -0.00025 0.00007 -0.01299 -0.01286 -0.77011 D111 -2.80261 0.00003 0.00003 -0.00276 -0.00274 -2.80535 D112 2.30911 -0.00600 0.00087 -0.01285 -0.01186 2.29725 D113 -1.89791 -0.00301 0.00098 -0.00195 -0.00110 -1.89901 D114 0.25456 -0.00220 0.00113 -0.00304 -0.00191 0.25265 D115 -0.05765 -0.00032 -0.00003 0.01882 0.01881 -0.03884 D116 3.13147 -0.00090 0.00018 0.01122 0.01138 -3.14034 D117 -2.93373 0.00162 0.00013 0.04036 0.04041 -2.89332 D118 1.22672 0.00033 -0.00002 0.04208 0.04201 1.26873 D119 -0.86782 -0.00057 -0.00008 0.03366 0.03355 -0.83426 D120 1.25648 0.00198 0.00006 0.03733 0.03740 1.29387 D121 -0.86626 0.00070 -0.00010 0.03906 0.03900 -0.82726 D122 -2.96080 -0.00021 -0.00015 0.03063 0.03054 -2.93025 D123 -0.88684 0.00063 0.00011 0.03769 0.03780 -0.84904 D124 -3.00957 -0.00065 -0.00005 0.03942 0.03940 -2.97017 D125 1.17907 -0.00156 -0.00010 0.03099 0.03095 1.21002 D126 1.24263 -0.00051 -0.00012 -0.01654 -0.01673 1.22590 D127 -0.82482 -0.00079 -0.00014 -0.01606 -0.01621 -0.84103 D128 -2.86614 -0.00600 -0.00043 -0.03012 -0.03058 -2.89672 D129 2.26715 0.00059 -0.00023 0.03443 0.03415 2.30130 D130 -0.92611 0.00186 0.00030 0.03473 0.03499 -0.89113 D131 -1.95322 -0.00144 -0.00029 0.02478 0.02444 -1.92878 D132 1.13670 -0.00018 0.00023 0.02509 0.02528 1.16198 D133 0.13036 0.00160 0.00000 0.03428 0.03437 0.16473 D134 -3.06290 0.00287 0.00052 0.03459 0.03520 -3.02770 D135 1.43020 0.00037 0.00005 0.01251 0.01255 1.44275 D136 -0.59905 -0.00043 0.00006 0.00101 0.00104 -0.59801 D137 -2.73126 -0.00024 0.00007 0.00449 0.00454 -2.72672 D138 -0.63164 0.00117 0.00005 0.01634 0.01636 -0.61528 D139 -2.66089 0.00037 0.00006 0.00483 0.00485 -2.65604 D140 1.49009 0.00055 0.00007 0.00832 0.00835 1.49844 D141 -2.74858 0.00073 -0.00006 0.01437 0.01433 -2.73426 D142 1.50536 -0.00007 -0.00005 0.00286 0.00281 1.50817 D143 -0.62685 0.00011 -0.00004 0.00635 0.00632 -0.62054 D144 -0.43278 -0.00054 0.00004 -0.01301 -0.01292 -0.44570 D145 -2.55215 -0.00019 0.00004 -0.01006 -0.01000 -2.56215 D146 1.65065 -0.00118 0.00020 -0.02244 -0.02223 1.62842 D147 -2.51000 -0.00179 0.00040 -0.07267 -0.07233 -2.58233 D148 -0.40101 -0.00182 0.00036 -0.07707 -0.07676 -0.47777 D149 1.62144 -0.00157 0.00028 -0.07099 -0.07060 1.55084 D150 0.90992 -0.00032 -0.00028 0.00797 0.00754 0.91747 D151 2.96012 -0.00034 -0.00023 0.01120 0.01086 2.97099 D152 -1.25230 -0.00001 -0.00028 0.00950 0.00914 -1.24316 D153 2.94076 0.00034 -0.00022 0.01791 0.01763 2.95839 D154 -1.29222 0.00032 -0.00017 0.02115 0.02095 -1.27128 D155 0.77854 0.00065 -0.00023 0.01945 0.01922 0.79776 D156 -1.24933 0.00015 -0.00027 0.01649 0.01615 -1.23318 D157 0.80087 0.00013 -0.00022 0.01972 0.01947 0.82034 D158 2.87164 0.00046 -0.00027 0.01802 0.01774 2.88938 D159 1.03997 -0.00053 0.00024 -0.04394 -0.04367 0.99630 D160 -3.09316 -0.00119 0.00028 -0.05067 -0.05039 3.13964 D161 -1.04909 -0.00078 0.00021 -0.04516 -0.04497 -1.09406 D162 -2.22799 0.00037 0.00056 -0.03413 -0.03359 -2.26158 D163 -0.16702 -0.00116 0.00028 -0.03292 -0.03276 -0.19978 D164 1.90926 -0.00101 0.00036 -0.03021 -0.02989 1.87937 D165 2.02684 0.00044 0.00058 -0.04093 -0.04033 1.98651 D166 -2.19537 -0.00109 0.00030 -0.03972 -0.03951 -2.23488 D167 -0.11909 -0.00095 0.00038 -0.03701 -0.03664 -0.15573 D168 -0.14726 0.00105 0.00080 -0.03390 -0.03310 -0.18036 D169 1.91371 -0.00047 0.00052 -0.03269 -0.03228 1.88144 D170 -2.29320 -0.00033 0.00059 -0.02998 -0.02941 -2.32260 D171 -3.12533 -0.00055 0.00005 0.02607 0.02607 -3.09926 D172 1.00948 0.00133 0.00000 0.02826 0.02834 1.03782 D173 -1.12673 0.00108 0.00010 0.03246 0.03253 -1.09420 D174 2.51126 0.00057 0.00012 0.01858 0.01869 2.52995 D175 -1.70238 0.00011 0.00015 0.01409 0.01425 -1.68813 D176 0.40292 0.00086 -0.00008 0.03105 0.03097 0.43389 D177 3.11570 0.00079 0.00031 -0.00268 -0.00238 3.11332 D178 0.02743 -0.00058 -0.00023 -0.00324 -0.00347 0.02396 D179 3.11399 -0.00009 -0.00002 0.00499 0.00497 3.11896 D180 -1.08279 0.00010 0.00000 0.00511 0.00511 -1.07767 D181 1.02586 -0.00012 -0.00003 0.00598 0.00595 1.03180 D182 -2.64702 0.00027 -0.00010 0.00361 0.00351 -2.64351 D183 1.55475 -0.00010 0.00007 -0.00723 -0.00713 1.54762 D184 -0.54798 0.00004 0.00004 -0.00178 -0.00177 -0.54975 D185 1.60519 0.00008 -0.00011 0.00414 0.00403 1.60923 D186 -0.47622 -0.00030 0.00006 -0.00669 -0.00661 -0.48283 D187 -2.57895 -0.00016 0.00003 -0.00124 -0.00125 -2.58020 D188 -0.57707 -0.00018 -0.00006 -0.00598 -0.00604 -0.58311 D189 -2.65848 -0.00055 0.00011 -0.01682 -0.01669 -2.67516 D190 1.52197 -0.00041 0.00008 -0.01137 -0.01132 1.51065 D191 -0.63968 -0.00008 -0.00006 0.00206 0.00200 -0.63769 D192 -2.69460 -0.00009 -0.00006 0.00456 0.00450 -2.69009 D193 1.54840 0.00049 -0.00006 0.01184 0.01179 1.56018 D194 -1.81992 0.00052 -0.00013 0.04569 0.04557 -1.77435 D195 1.31381 0.00070 -0.00021 0.06088 0.06068 1.37449 D196 0.24639 0.00037 -0.00007 0.03894 0.03887 0.28525 D197 -2.90307 0.00054 -0.00015 0.05412 0.05398 -2.84910 D198 2.25753 0.00028 -0.00005 0.03668 0.03662 2.29415 D199 -0.89193 0.00046 -0.00013 0.05187 0.05173 -0.84020 D200 1.62621 0.00000 0.00002 0.00098 0.00100 1.62721 D201 -0.46483 -0.00025 0.00008 -0.00399 -0.00390 -0.46873 D202 -2.55176 0.00020 0.00000 0.00373 0.00373 -2.54802 D203 -0.45729 -0.00008 0.00007 0.00078 0.00086 -0.45643 D204 -2.54832 -0.00034 0.00014 -0.00419 -0.00404 -2.55237 D205 1.64793 0.00011 0.00006 0.00353 0.00359 1.65152 D206 -2.56216 0.00013 -0.00010 0.00452 0.00442 -2.55774 D207 1.62999 -0.00012 -0.00003 -0.00045 -0.00049 1.62950 D208 -0.45694 0.00033 -0.00011 0.00727 0.00715 -0.44979 D209 1.14969 0.00047 -0.00004 0.00097 0.00094 1.15063 D210 -0.96094 0.00049 -0.00004 0.00364 0.00362 -0.95732 D211 -2.98737 -0.00034 0.00000 -0.00615 -0.00615 -2.99352 D212 0.76703 -0.00159 0.00035 -0.06235 -0.06200 0.70503 D213 2.89771 -0.00154 0.00032 -0.06248 -0.06218 2.83553 D214 -1.34731 -0.00070 0.00030 -0.05380 -0.05348 -1.40079 D215 -0.59850 -0.00011 0.00000 -0.00584 -0.00585 -0.60435 D216 1.44278 -0.00042 0.00005 -0.01270 -0.01265 1.43014 D217 -2.82735 -0.00073 0.00015 -0.01957 -0.01943 -2.84678 D218 1.48993 0.00023 -0.00003 -0.00265 -0.00269 1.48724 D219 -2.75198 -0.00008 0.00002 -0.00951 -0.00949 -2.76147 D220 -0.73893 -0.00039 0.00011 -0.01639 -0.01627 -0.75520 D221 -2.68491 0.00021 -0.00004 -0.00476 -0.00481 -2.68972 D222 -0.64363 -0.00010 0.00002 -0.01162 -0.01161 -0.65524 D223 1.36942 -0.00041 0.00011 -0.01849 -0.01839 1.35103 D224 -3.02260 0.00006 -0.00005 0.00968 0.00965 -3.01295 D225 -0.89750 0.00027 -0.00002 0.01200 0.01198 -0.88552 D226 1.19406 0.00034 -0.00009 0.01460 0.01450 1.20856 D227 -0.98984 0.00004 -0.00009 0.00538 0.00531 -0.98453 D228 1.08671 0.00026 -0.00003 0.00669 0.00664 1.09335 D229 -3.08979 -0.00032 0.00010 -0.00884 -0.00879 -3.09858 D230 -3.01715 -0.00025 -0.00007 0.00503 0.00499 -3.01217 D231 -0.94060 -0.00003 -0.00001 0.00634 0.00631 -0.93428 D232 1.16608 -0.00061 0.00013 -0.00919 -0.00911 1.15697 D233 1.21707 -0.00014 -0.00011 0.01189 0.01183 1.22890 D234 -2.98956 0.00008 -0.00005 0.01320 0.01316 -2.97640 D235 -0.88288 -0.00051 0.00009 -0.00233 -0.00227 -0.88515 D236 1.29401 -0.00095 0.00025 -0.04486 -0.04460 1.24940 D237 -0.90045 -0.00115 0.00029 -0.05231 -0.05203 -0.95249 D238 -2.96899 -0.00086 0.00025 -0.04494 -0.04468 -3.01368 D239 3.12920 0.00017 -0.00005 0.01103 0.01097 3.14017 D240 -0.00472 0.00000 0.00003 -0.00380 -0.00376 -0.00848 D241 1.02551 0.00015 -0.00002 0.00362 0.00360 1.02911 D242 3.11578 0.00004 -0.00001 0.00247 0.00246 3.11824 D243 -1.07932 -0.00006 0.00001 0.00136 0.00136 -1.07796 Item Value Threshold Converged? Maximum Force 0.011988 0.000450 NO RMS Force 0.001276 0.000300 NO Maximum Displacement 0.642396 0.001800 NO RMS Displacement 0.136989 0.001200 NO Predicted change in Energy=-2.743011D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 05:56:58 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.467696 -0.267447 -0.936325 2 6 0 5.602921 0.698087 0.202511 3 6 0 5.744188 1.918816 -0.699208 4 6 0 7.252427 2.208837 -0.898412 5 6 0 8.014920 0.938812 -1.145067 6 1 0 5.273017 2.765677 -0.188926 7 1 0 7.333691 2.853657 -1.788400 8 1 0 9.039861 0.986091 -1.494264 9 1 0 6.128958 0.877627 1.148804 10 8 0 6.200454 -0.453311 -0.443815 11 8 0 4.268101 0.371217 0.394866 12 8 0 5.067312 1.750270 -1.931987 13 1 0 5.295114 0.872529 -2.280111 14 8 0 7.830993 2.834482 0.246777 15 1 0 7.436141 3.717959 0.333528 16 6 0 8.203607 -1.532442 -1.246816 17 8 0 7.445015 -2.616297 -1.004963 18 8 0 9.340478 -1.563901 -1.670101 19 6 0 8.074928 -3.882537 -1.270163 20 1 0 8.351659 -3.956373 -2.325526 21 1 0 8.971961 -3.996506 -0.655678 22 1 0 7.328587 -4.633506 -1.010119 23 6 0 2.778234 0.450452 2.317472 24 6 0 1.443116 -0.310975 0.454617 25 6 0 2.189403 -1.664810 0.317131 26 6 0 3.431688 -1.725735 1.254170 27 6 0 3.909920 -0.310573 1.609254 28 1 0 2.777408 0.153178 3.375094 29 1 0 2.525323 -1.764026 -0.719128 30 1 0 3.102525 -2.200990 2.190545 31 1 0 4.782313 -0.365994 2.267602 32 1 0 1.963510 0.427684 -0.165641 33 8 0 1.477037 0.107201 1.829623 34 8 0 0.127273 -0.315263 -0.022446 35 8 0 1.342232 -2.791263 0.530998 36 1 0 1.111139 -2.832559 1.473334 37 8 0 4.462313 -2.548381 0.762997 38 1 0 4.998559 -2.045713 0.121097 39 6 0 3.023123 1.971984 2.285222 40 8 0 1.945869 2.736370 2.115567 41 8 0 4.134756 2.428437 2.449472 42 6 0 -2.037621 0.496234 0.580573 43 6 0 -3.529048 -0.849164 -0.708464 44 6 0 -3.155542 -1.927554 0.330344 45 6 0 -1.635593 -2.016766 0.514132 46 6 0 -0.991021 -0.605760 0.830727 47 1 0 -2.776224 0.444464 1.391754 48 1 0 -3.492871 -2.895520 -0.068743 49 1 0 -1.469146 -2.669776 1.386209 50 1 0 -0.678875 -0.552497 1.874324 51 1 0 -3.448578 -1.243120 -1.727719 52 8 0 -2.669049 0.280720 -0.680078 53 8 0 -4.851573 -0.469983 -0.415881 54 8 0 -3.739930 -1.667336 1.594300 55 1 0 -4.705606 -1.611152 1.463663 56 8 0 -1.148485 -2.599643 -0.669063 57 1 0 -0.184214 -2.698922 -0.550284 58 6 0 -1.425451 1.884269 0.632166 59 8 0 -1.769709 2.659268 -0.395433 60 8 0 -0.732778 2.249402 1.566609 61 6 0 -1.245200 4.004580 -0.380096 62 1 0 -1.613120 4.462302 -1.298229 63 1 0 -1.611151 4.542490 0.498274 64 1 0 -0.153066 3.986532 -0.364261 65 6 0 -7.168280 -0.539863 -1.150797 66 6 0 -7.196054 1.218817 0.509154 67 6 0 -6.160665 2.094755 -0.239039 68 6 0 -5.748554 1.465610 -1.585903 69 6 0 -5.724743 -0.063052 -1.472859 70 1 0 -7.687227 -0.697798 -2.101597 71 1 0 -5.267773 2.197799 0.394654 72 1 0 -6.526465 1.730776 -2.312684 73 1 0 -5.389056 -0.509647 -2.418575 74 1 0 -6.697977 0.538599 1.204806 75 8 0 -7.933875 0.431165 -0.455000 76 8 0 -8.089704 1.975533 1.235496 77 1 0 -8.312278 2.746781 0.683952 78 8 0 -6.752865 3.371230 -0.460932 79 1 0 -6.142254 3.866250 -1.030551 80 8 0 -4.552551 2.037699 -2.082842 81 1 0 -3.803198 1.732084 -1.532065 82 6 0 -7.161151 -1.875776 -0.391622 83 8 0 -7.451482 -2.892029 -1.223966 84 8 0 -6.936138 -2.019290 0.793899 85 1 0 1.124725 2.204907 1.997080 86 6 0 -7.473895 -4.203750 -0.627823 87 1 0 -8.211429 -4.240815 0.177832 88 1 0 -7.746275 -4.883862 -1.435395 89 1 0 -6.489216 -4.457278 -0.224841 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1222460 0.0227277 0.0207798 Leave Link 202 at Thu Mar 27 05:56:58 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7709.2975185050 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 05:56:58 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.06D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 719 719 719 720 720 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 05:57:01 2014, MaxMem= 1048576000 cpu: 19.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 05:57:01 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= 0.001294 -0.002865 0.001536 Rot= 0.999999 0.000672 -0.000642 -0.000406 Ang= 0.12 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.87806399759 Leave Link 401 at Thu Mar 27 05:57:06 2014, MaxMem= 1048576000 cpu: 43.5 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.92766261666 DIIS: error= 3.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.92766261666 IErMin= 1 ErrMin= 3.05D-03 ErrMax= 3.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-02 BMatP= 2.77D-02 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.412 Goal= None Shift= 0.000 GapD= 1.412 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.21D-04 MaxDP=1.79D-02 OVMax= 2.06D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.21D-04 CP: 9.99D-01 E= -2856.97689797272 Delta-E= -0.049235356068 Rises=F Damp=F DIIS: error= 5.80D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97689797272 IErMin= 2 ErrMin= 5.80D-04 ErrMax= 5.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-04 BMatP= 2.77D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.80D-03 Coeff-Com: -0.479D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.476D-01 0.105D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=6.94D-05 MaxDP=7.81D-03 DE=-4.92D-02 OVMax= 7.36D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.64D-05 CP: 9.99D-01 1.06D+00 E= -2856.97671665753 Delta-E= 0.000181315192 Rises=F Damp=F DIIS: error= 1.44D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97689797272 IErMin= 2 ErrMin= 5.80D-04 ErrMax= 1.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-03 BMatP= 6.42D-04 IDIUse=3 WtCom= 2.08D-01 WtEn= 7.92D-01 Coeff-Com: -0.466D-01 0.644D+00 0.403D+00 Coeff-En: 0.000D+00 0.565D+00 0.435D+00 Coeff: -0.971D-02 0.582D+00 0.428D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.53D-05 MaxDP=7.54D-03 DE= 1.81D-04 OVMax= 7.88D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.04D-05 CP: 9.99D-01 1.08D+00 3.96D-01 E= -2856.97758425929 Delta-E= -0.000867601757 Rises=F Damp=F DIIS: error= 6.49D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97758425929 IErMin= 2 ErrMin= 5.80D-04 ErrMax= 6.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-04 BMatP= 6.42D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.49D-03 Coeff-Com: -0.193D-01 0.224D+00 0.271D+00 0.525D+00 Coeff-En: 0.000D+00 0.000D+00 0.807D-01 0.919D+00 Coeff: -0.192D-01 0.222D+00 0.269D+00 0.528D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=2.61D-03 DE=-8.68D-04 OVMax= 3.04D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 8.25D-06 CP: 9.99D-01 1.08D+00 4.88D-01 6.23D-01 E= -2856.97767056566 Delta-E= -0.000086306376 Rises=F Damp=F DIIS: error= 2.07D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97767056566 IErMin= 5 ErrMin= 2.07D-04 ErrMax= 2.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 1.28D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 Coeff-Com: -0.630D-02 0.603D-01 0.123D+00 0.351D+00 0.471D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.701D-01 0.930D+00 Coeff: -0.629D-02 0.602D-01 0.123D+00 0.351D+00 0.472D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.21D-06 MaxDP=6.26D-04 DE=-8.63D-05 OVMax= 8.71D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97729133228 Delta-E= 0.000379233388 Rises=F Damp=F DIIS: error= 6.93D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97729133228 IErMin= 1 ErrMin= 6.93D-05 ErrMax= 6.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-06 BMatP= 7.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.21D-06 MaxDP=6.26D-04 DE= 3.79D-04 OVMax= 3.55D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.29D-05 CP: 1.00D+00 E= -2856.97729679613 Delta-E= -0.000005463849 Rises=F Damp=F DIIS: error= 5.35D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97729679613 IErMin= 2 ErrMin= 5.35D-05 ErrMax= 5.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-06 BMatP= 7.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D+00 0.763D+00 Coeff: 0.237D+00 0.763D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=4.07D-04 DE=-5.46D-06 OVMax= 5.75D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.99D-06 CP: 1.00D+00 9.98D-01 E= -2856.97729594943 Delta-E= 0.000000846696 Rises=F Damp=F DIIS: error= 8.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97729679613 IErMin= 2 ErrMin= 5.35D-05 ErrMax= 8.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-06 BMatP= 1.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-02 0.563D+00 0.434D+00 Coeff: 0.278D-02 0.563D+00 0.434D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=2.82D-04 DE= 8.47D-07 OVMax= 3.86D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.51D-07 CP: 1.00D+00 1.01D+00 4.61D-01 E= -2856.97729803568 Delta-E= -0.000002086250 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97729803568 IErMin= 4 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-08 BMatP= 1.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-02 0.339D+00 0.278D+00 0.388D+00 Coeff: -0.471D-02 0.339D+00 0.278D+00 0.388D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.20D-07 MaxDP=4.61D-05 DE=-2.09D-06 OVMax= 5.30D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.53D-07 CP: 1.00D+00 1.01D+00 4.58D-01 4.91D-01 E= -2856.97729809915 Delta-E= -0.000000063474 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97729809915 IErMin= 5 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 8.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-02 0.144D+00 0.119D+00 0.204D+00 0.536D+00 Coeff: -0.266D-02 0.144D+00 0.119D+00 0.204D+00 0.536D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=6.13D-08 MaxDP=7.03D-06 DE=-6.35D-08 OVMax= 5.82D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.05D-08 CP: 1.00D+00 1.01D+00 4.59D-01 4.88D-01 7.75D-01 E= -2856.97729810070 Delta-E= -0.000000001546 Rises=F Damp=F DIIS: error= 3.10D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97729810070 IErMin= 6 ErrMin= 3.10D-07 ErrMax= 3.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 2.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.782D-03 0.345D-01 0.289D-01 0.586D-01 0.248D+00 0.630D+00 Coeff: -0.782D-03 0.345D-01 0.289D-01 0.586D-01 0.248D+00 0.630D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=2.45D-06 DE=-1.55D-09 OVMax= 4.16D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.63D-08 CP: 1.00D+00 1.01D+00 4.59D-01 4.96D-01 8.10D-01 CP: 8.32D-01 E= -2856.97729810035 Delta-E= 0.000000000353 Rises=F Damp=F DIIS: error= 2.68D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.97729810070 IErMin= 7 ErrMin= 2.68D-07 ErrMax= 2.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-11 BMatP= 1.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.875D-04-0.178D-04 0.107D-03 0.595D-02 0.720D-01 0.387D+00 Coeff-Com: 0.535D+00 Coeff: -0.875D-04-0.178D-04 0.107D-03 0.595D-02 0.720D-01 0.387D+00 Coeff: 0.535D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=8.78D-09 MaxDP=1.48D-06 DE= 3.53D-10 OVMax= 2.24D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.08D-09 CP: 1.00D+00 1.01D+00 4.59D-01 4.98D-01 8.20D-01 CP: 8.80D-01 6.63D-01 E= -2856.97729810090 Delta-E= -0.000000000555 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.97729810090 IErMin= 8 ErrMin= 1.16D-07 ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-12 BMatP= 4.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.515D-04-0.484D-02-0.398D-02-0.442D-02 0.116D-01 0.163D+00 Coeff-Com: 0.347D+00 0.491D+00 Coeff: 0.515D-04-0.484D-02-0.398D-02-0.442D-02 0.116D-01 0.163D+00 Coeff: 0.347D+00 0.491D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.21D-09 MaxDP=5.22D-07 DE=-5.55D-10 OVMax= 8.02D-07 SCF Done: E(RB3LYP) = -2856.97729810 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0087 KE= 2.832413362527D+03 PE=-2.211177835083D+04 EE= 8.713090171695D+03 Leave Link 502 at Thu Mar 27 06:00:20 2014, MaxMem= 1048576000 cpu: 1540.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 06:00:20 2014, MaxMem= 1048576000 cpu: 4.3 (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 Thu Mar 27 06:00:20 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 06:01:13 2014, MaxMem= 1048576000 cpu: 418.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 4.71712738D-01-9.81222770D-01-8.35783608D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000673871 -0.000264778 0.000874605 2 6 -0.001498291 0.000021756 0.002223136 3 6 -0.000717817 0.000117772 -0.000121009 4 6 -0.000396962 0.000560599 -0.000811152 5 6 0.000146005 0.000011161 -0.000214422 6 1 -0.000137756 -0.000312658 -0.001089871 7 1 0.000293947 0.000070689 0.000877416 8 1 -0.000419584 -0.000055646 -0.000400566 9 1 -0.000173486 -0.000399541 -0.000357867 10 8 -0.001459590 -0.001154061 -0.001308199 11 8 0.000613733 0.001475607 0.000297142 12 8 0.000473874 0.000243829 -0.000158998 13 1 0.000074006 0.000036904 0.000295137 14 8 -0.000311740 -0.000362686 0.000501694 15 1 0.000086936 0.000161436 -0.000025895 16 6 0.000599304 0.000611669 0.000108421 17 8 0.000531271 -0.000287411 0.000003673 18 8 -0.001361678 -0.000432091 0.000249448 19 6 -0.000046856 -0.000296465 -0.000042292 20 1 -0.000065178 -0.000038078 0.000319330 21 1 -0.000250802 0.000002726 -0.000176404 22 1 0.000447026 0.000109801 -0.000151894 23 6 -0.001172860 0.001119304 -0.000326520 24 6 0.001424353 0.001860532 0.000478861 25 6 0.000707658 -0.000237976 -0.000653698 26 6 0.000769127 -0.000038201 -0.000644868 27 6 0.002189562 -0.002024342 -0.001601415 28 1 0.000262563 0.000304806 -0.000827857 29 1 -0.000221909 0.000420576 0.000570615 30 1 -0.000074086 0.000983284 -0.000182307 31 1 -0.000618808 0.000045197 0.000054557 32 1 0.000073746 0.000085020 0.000535158 33 8 -0.001610071 -0.001134724 0.000666772 34 8 0.001185191 -0.001948050 0.000085561 35 8 0.000735521 -0.000634445 0.000021769 36 1 -0.000027252 -0.000115009 -0.000006888 37 8 -0.000485067 0.000027463 0.000167719 38 1 -0.000088102 0.000299114 0.000224077 39 6 -0.000598503 0.000907742 0.000095225 40 8 0.001803416 -0.000284371 -0.000808544 41 8 -0.001576719 -0.000338065 0.000594485 42 6 -0.000428568 -0.001589765 -0.000462177 43 6 0.000270679 0.001550888 -0.001343697 44 6 -0.000658929 -0.000514455 0.001077867 45 6 0.001136306 -0.000819185 -0.000532858 46 6 -0.000206165 0.000757979 0.000597036 47 1 0.000006888 0.000206769 -0.000296800 48 1 0.000484340 0.000373286 0.000665080 49 1 0.000624496 0.000059896 -0.000563944 50 1 -0.000960116 -0.000228946 0.000081113 51 1 -0.000410685 0.000505919 0.000706987 52 8 -0.000401221 0.001103606 -0.000201512 53 8 -0.001673791 -0.003265494 0.000388151 54 8 0.000293138 -0.000815035 0.001044243 55 1 0.000942098 0.000369085 -0.000805910 56 8 -0.001375995 0.001782034 -0.000815679 57 1 -0.000575575 -0.000089698 0.001305808 58 6 0.001226729 -0.000237656 0.001629055 59 8 0.000058591 0.000409169 0.000552334 60 8 -0.000754767 0.000041974 -0.002369197 61 6 -0.000149222 0.000466975 -0.000098835 62 1 0.000174972 -0.000100578 0.000405164 63 1 0.000163984 -0.000267331 -0.000211410 64 1 -0.000117854 -0.000353670 0.000179630 65 6 -0.001296731 0.000615334 0.000337331 66 6 -0.000021073 0.000037954 0.000722764 67 6 0.000301173 -0.000753386 -0.000670934 68 6 0.000680898 0.000432341 -0.000132269 69 6 0.001641119 0.002149145 -0.001460953 70 1 0.000107495 0.000190577 0.000683233 71 1 -0.000087034 0.000000975 0.000026468 72 1 0.000264537 -0.000356471 0.000785650 73 1 -0.000051994 -0.000090334 0.000665974 74 1 -0.000183456 0.000461627 -0.000370535 75 8 0.000614076 -0.000937566 0.000217058 76 8 -0.001077658 -0.001817664 -0.000845634 77 1 0.000896845 0.001032157 0.000352927 78 8 0.000873702 0.000205038 0.000018337 79 1 -0.000300071 0.000028953 -0.000432806 80 8 -0.000299401 -0.000296421 -0.000206237 81 1 -0.000286967 -0.000513543 -0.000378978 82 6 -0.000508646 0.000089555 0.002797463 83 8 0.000776615 -0.000249918 -0.000541869 84 8 -0.000042171 0.000930976 -0.002191432 85 1 0.000375310 0.000149523 0.000406884 86 6 0.000194453 0.000005646 -0.000160320 87 1 0.000214135 0.000049203 -0.000225545 88 1 0.000113309 0.000104106 0.000397427 89 1 -0.000345792 0.000068041 -0.000058586 ------------------------------------------------------------------- Cartesian Forces: Max 0.003265494 RMS 0.000786743 Leave Link 716 at Thu Mar 27 06:01:13 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003851414 RMS 0.000691122 Search for a local minimum. Step number 9 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .69112D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 8 9 DE= -2.68D-03 DEPred=-2.74D-03 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 4.55D-01 DXNew= 3.5676D-01 1.3649D+00 Trust test= 9.77D-01 RLast= 4.55D-01 DXMaxT set to 3.57D-01 ITU= 1 0 -1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00311 0.00323 0.00457 0.00503 Eigenvalues --- 0.00526 0.00534 0.00539 0.00570 0.00697 Eigenvalues --- 0.00916 0.00944 0.01004 0.01058 0.01105 Eigenvalues --- 0.01157 0.01270 0.01282 0.01291 0.01303 Eigenvalues --- 0.01347 0.01358 0.01408 0.01431 0.01434 Eigenvalues --- 0.01470 0.01482 0.01507 0.01526 0.01531 Eigenvalues --- 0.01546 0.01559 0.01562 0.01612 0.01731 Eigenvalues --- 0.01819 0.01853 0.02122 0.02156 0.02169 Eigenvalues --- 0.02232 0.02287 0.02318 0.02994 0.03078 Eigenvalues --- 0.03119 0.03421 0.03493 0.03692 0.04222 Eigenvalues --- 0.04295 0.04346 0.04379 0.04477 0.04514 Eigenvalues --- 0.04561 0.04667 0.04747 0.04862 0.04874 Eigenvalues --- 0.04893 0.04945 0.04989 0.05084 0.05150 Eigenvalues --- 0.05211 0.05231 0.05413 0.05507 0.05607 Eigenvalues --- 0.05645 0.05770 0.05872 0.05945 0.06122 Eigenvalues --- 0.06267 0.06388 0.06460 0.06530 0.06644 Eigenvalues --- 0.06712 0.06748 0.06772 0.06853 0.06866 Eigenvalues --- 0.07068 0.07113 0.07193 0.07260 0.07782 Eigenvalues --- 0.07996 0.08052 0.08461 0.08905 0.09252 Eigenvalues --- 0.09466 0.09650 0.10179 0.10243 0.10248 Eigenvalues --- 0.10301 0.10695 0.10702 0.10721 0.10945 Eigenvalues --- 0.11084 0.11418 0.12117 0.12327 0.12853 Eigenvalues --- 0.12927 0.14584 0.15660 0.15909 0.15925 Eigenvalues --- 0.15973 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16072 0.16181 0.16529 0.16749 Eigenvalues --- 0.16919 0.17133 0.17390 0.17712 0.18261 Eigenvalues --- 0.18949 0.19255 0.19348 0.19440 0.19495 Eigenvalues --- 0.19698 0.20166 0.20279 0.20398 0.21256 Eigenvalues --- 0.21568 0.22290 0.23539 0.23852 0.24716 Eigenvalues --- 0.24954 0.24990 0.24996 0.24998 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25160 Eigenvalues --- 0.25566 0.25861 0.25934 0.26112 0.26604 Eigenvalues --- 0.26931 0.27134 0.27404 0.27532 0.27644 Eigenvalues --- 0.27762 0.28051 0.28242 0.28310 0.28609 Eigenvalues --- 0.28712 0.30062 0.30308 0.30426 0.30522 Eigenvalues --- 0.30554 0.30635 0.30636 0.30665 0.30724 Eigenvalues --- 0.30762 0.30819 0.30871 0.30934 0.31031 Eigenvalues --- 0.31072 0.31145 0.31176 0.31252 0.31356 Eigenvalues --- 0.31591 0.31747 0.31764 0.31787 0.31819 Eigenvalues --- 0.31872 0.31919 0.31930 0.31938 0.31942 Eigenvalues --- 0.32282 0.33428 0.33828 0.35242 0.36321 Eigenvalues --- 0.37891 0.38641 0.38977 0.39210 0.40300 Eigenvalues --- 0.40627 0.40810 0.40892 0.41032 0.41204 Eigenvalues --- 0.41435 0.41656 0.42131 0.42520 0.42795 Eigenvalues --- 0.42988 0.43304 0.43444 0.43685 0.44000 Eigenvalues --- 0.44491 0.44593 0.44827 0.46657 0.47264 Eigenvalues --- 0.51208 0.51991 0.52117 0.52708 0.53158 Eigenvalues --- 0.53169 0.53310 0.53531 0.53604 0.54056 Eigenvalues --- 0.54118 0.54134 0.54181 0.54247 0.54768 Eigenvalues --- 0.62876 0.73476 0.88647 0.89504 0.89945 Eigenvalues --- 0.90389 RFO step: Lambda=-3.93673079D-03 EMin= 2.47421225D-03 Quartic linear search produced a step of 0.21754. Iteration 1 RMS(Cart)= 0.17602244 RMS(Int)= 0.00401820 Iteration 2 RMS(Cart)= 0.01408981 RMS(Int)= 0.00010715 Iteration 3 RMS(Cart)= 0.00005171 RMS(Int)= 0.00010582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010582 ITry= 1 IFail=0 DXMaxC= 9.52D-01 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53399 0.00034 -0.00050 0.00077 0.00041 2.53440 R2 2.59314 -0.00007 0.00058 0.00074 0.00145 2.59459 R3 2.82714 0.00014 -0.00135 -0.00103 -0.00237 2.82477 R4 2.88035 0.00044 -0.00061 -0.00098 -0.00171 2.87864 R5 2.07390 -0.00046 0.00043 0.00157 0.00200 2.07590 R6 2.73880 0.00075 0.00178 0.00556 0.00733 2.74613 R7 2.62229 -0.00385 0.00070 -0.01034 -0.00964 2.61265 R8 2.92668 -0.00038 0.00060 -0.00051 -0.00004 2.92664 R9 2.06971 -0.00069 0.00027 0.00001 0.00027 2.06999 R10 2.67669 -0.00042 -0.00036 -0.00274 -0.00310 2.67359 R11 2.83786 0.00045 0.00031 0.00272 0.00304 2.84090 R12 2.08254 -0.00065 0.00054 0.00005 0.00059 2.08313 R13 2.69750 0.00021 -0.00040 -0.00128 -0.00168 2.69582 R14 2.04813 -0.00027 0.00002 0.00002 0.00003 2.04817 R15 2.71744 -0.00156 0.00111 -0.00064 0.00047 2.71791 R16 1.83558 -0.00012 0.00009 -0.00021 -0.00012 1.83546 R17 1.83602 0.00011 -0.00003 0.00001 -0.00001 1.83600 R18 2.54145 0.00005 0.00039 0.00033 0.00072 2.54217 R19 2.29323 -0.00135 0.00049 -0.00009 0.00039 2.29362 R20 2.71916 0.00024 -0.00018 0.00072 0.00055 2.71971 R21 2.06648 -0.00032 -0.00005 -0.00012 -0.00017 2.06632 R22 2.06599 -0.00031 -0.00007 -0.00013 -0.00020 2.06579 R23 2.06024 -0.00042 -0.00001 -0.00017 -0.00018 2.06006 R24 2.90394 0.00077 0.00112 0.00472 0.00582 2.90976 R25 2.07606 -0.00088 0.00032 -0.00128 -0.00096 2.07511 R26 2.70497 -0.00078 -0.00016 0.00009 -0.00006 2.70491 R27 2.91292 0.00041 -0.00144 0.00174 0.00031 2.91323 R28 2.93286 0.00052 -0.00058 0.00015 -0.00040 2.93247 R29 2.07108 -0.00021 0.00057 0.00227 0.00284 2.07392 R30 2.71665 -0.00065 0.00043 -0.00067 -0.00023 2.71642 R31 2.64497 -0.00109 -0.00004 -0.00281 -0.00285 2.64212 R32 2.94277 -0.00158 0.00072 -0.00539 -0.00467 2.93810 R33 2.06709 -0.00064 0.00013 -0.00065 -0.00052 2.06657 R34 2.69399 0.00018 0.00044 0.00203 0.00247 2.69646 R35 2.90150 -0.00180 0.00062 -0.00585 -0.00528 2.89622 R36 2.07957 -0.00056 0.00064 0.00107 0.00171 2.08128 R37 2.65920 -0.00074 -0.00081 -0.00430 -0.00511 2.65409 R38 2.06799 -0.00046 0.00022 0.00034 0.00056 2.06855 R39 2.71416 0.00012 -0.00140 -0.00166 -0.00306 2.71110 R40 1.83518 0.00000 0.00005 0.00007 0.00012 1.83530 R41 1.84408 -0.00004 0.00011 0.00036 0.00046 1.84454 R42 2.51663 -0.00179 0.00052 -0.00455 -0.00402 2.51261 R43 2.29199 -0.00149 0.00082 0.00077 0.00159 2.29358 R44 1.86190 -0.00044 -0.00004 -0.00071 -0.00075 1.86115 R45 2.91063 -0.00098 -0.00269 -0.00520 -0.00794 2.90269 R46 2.07546 -0.00023 0.00004 0.00041 0.00045 2.07591 R47 2.69535 -0.00055 0.00033 -0.00048 -0.00003 2.69533 R48 2.86844 0.00021 -0.00113 -0.00304 -0.00418 2.86426 R49 2.91628 0.00143 0.00060 0.00591 0.00657 2.92285 R50 2.07057 -0.00087 0.00037 -0.00035 0.00001 2.07059 R51 2.68384 -0.00037 0.00141 0.00138 0.00299 2.68683 R52 2.65804 -0.00103 0.00070 -0.00302 -0.00231 2.65573 R53 2.89812 -0.00044 0.00059 -0.00110 -0.00061 2.89750 R54 2.07872 -0.00072 0.00051 0.00019 0.00070 2.07942 R55 2.67702 -0.00038 -0.00013 -0.00110 -0.00122 2.67580 R56 2.99189 -0.00090 -0.00012 -0.00582 -0.00615 2.98574 R57 2.08269 -0.00039 0.00085 0.00265 0.00351 2.08619 R58 2.65705 -0.00179 -0.00072 -0.00657 -0.00729 2.64975 R59 2.06090 -0.00021 -0.00027 -0.00024 -0.00051 2.06039 R60 2.70252 -0.00043 0.00097 0.00144 0.00240 2.70492 R61 1.84455 -0.00080 0.00013 -0.00135 -0.00122 1.84333 R62 1.84554 -0.00040 0.00148 0.00450 0.00598 1.85152 R63 2.51773 -0.00060 0.00014 -0.00274 -0.00261 2.51513 R64 2.30384 -0.00223 0.00085 -0.00006 0.00079 2.30463 R65 2.72881 -0.00020 0.00003 0.00076 0.00078 2.72960 R66 2.05958 -0.00045 -0.00001 -0.00023 -0.00025 2.05933 R67 2.06560 -0.00035 -0.00008 -0.00037 -0.00045 2.06515 R68 2.06433 -0.00011 -0.00013 0.00022 0.00009 2.06442 R69 2.93661 -0.00015 0.00093 -0.00010 0.00082 2.93743 R70 2.06860 -0.00067 0.00059 0.00066 0.00126 2.06986 R71 2.68126 -0.00116 -0.00049 -0.00445 -0.00493 2.67633 R72 2.90370 -0.00088 -0.00014 -0.00185 -0.00199 2.90171 R73 2.92700 0.00083 -0.00082 0.00056 -0.00026 2.92674 R74 2.06552 -0.00061 0.00031 0.00041 0.00072 2.06624 R75 2.73480 -0.00029 0.00063 0.00143 0.00207 2.73687 R76 2.60399 -0.00057 0.00033 -0.00136 -0.00103 2.60295 R77 2.91514 -0.00092 0.00062 -0.00359 -0.00298 2.91217 R78 2.07822 -0.00005 0.00041 0.00159 0.00200 2.08022 R79 2.69200 0.00004 -0.00012 -0.00005 -0.00018 2.69182 R80 2.89699 -0.00162 0.00083 -0.00383 -0.00301 2.89398 R81 2.07325 -0.00079 0.00049 0.00001 0.00050 2.07375 R82 2.67559 -0.00062 -0.00060 -0.00315 -0.00375 2.67183 R83 2.07570 -0.00055 0.00028 0.00022 0.00051 2.07621 R84 1.84048 0.00041 -0.00021 0.00059 0.00039 1.84087 R85 1.83445 0.00008 0.00003 0.00000 0.00003 1.83448 R86 1.84989 -0.00027 -0.00004 -0.00036 -0.00040 1.84949 R87 2.54227 0.00019 0.00050 0.00083 0.00133 2.54360 R88 2.29638 -0.00226 0.00051 -0.00116 -0.00065 2.29573 R89 2.72311 -0.00024 -0.00015 -0.00031 -0.00046 2.72265 R90 2.06526 -0.00032 -0.00004 -0.00010 -0.00014 2.06512 R91 2.06051 -0.00038 0.00003 0.00001 0.00004 2.06055 R92 2.06687 -0.00035 0.00000 -0.00013 -0.00013 2.06673 A1 2.15866 -0.00021 -0.00014 -0.00168 -0.00193 2.15674 A2 2.12655 0.00001 0.00069 0.00199 0.00272 2.12928 A3 1.99789 0.00020 -0.00056 -0.00038 -0.00089 1.99700 A4 1.91204 0.00027 -0.00144 0.00074 -0.00079 1.91125 A5 1.91158 0.00047 -0.00305 -0.00966 -0.01314 1.89845 A6 1.93886 0.00084 0.00013 0.00807 0.00834 1.94721 A7 1.89323 0.00006 -0.00094 -0.00338 -0.00433 1.88890 A8 1.96068 -0.00033 0.00273 0.00651 0.00915 1.96984 A9 1.84551 -0.00135 0.00257 -0.00319 -0.00041 1.84510 A10 1.89265 -0.00059 -0.00227 -0.01458 -0.01730 1.87535 A11 1.87943 0.00029 0.00141 0.00854 0.01017 1.88961 A12 1.95551 0.00051 -0.00048 0.00347 0.00303 1.95854 A13 1.91143 0.00015 0.00208 0.00723 0.00951 1.92094 A14 1.95596 -0.00005 0.00017 -0.00070 -0.00045 1.95551 A15 1.86703 -0.00027 -0.00071 -0.00300 -0.00383 1.86320 A16 1.93609 -0.00004 -0.00091 -0.00589 -0.00717 1.92892 A17 1.86007 0.00017 0.00138 0.00730 0.00879 1.86886 A18 1.95368 -0.00022 -0.00034 -0.00409 -0.00434 1.94934 A19 1.90155 0.00001 0.00039 0.00310 0.00365 1.90520 A20 1.87197 0.00010 -0.00010 0.00050 0.00043 1.87240 A21 1.94073 -0.00002 -0.00042 -0.00088 -0.00136 1.93937 A22 2.12704 0.00039 -0.00079 -0.00113 -0.00212 2.12492 A23 2.06612 -0.00024 0.00016 -0.00136 -0.00110 2.06503 A24 2.08999 -0.00016 0.00062 0.00246 0.00318 2.09318 A25 2.01883 -0.00058 -0.00065 -0.00853 -0.00945 2.00939 A26 2.05821 -0.00309 0.00054 -0.01235 -0.01181 2.04640 A27 1.88323 -0.00050 0.00094 -0.00205 -0.00111 1.88212 A28 1.88122 0.00011 0.00043 0.00136 0.00178 1.88300 A29 1.94621 0.00121 -0.00150 0.00179 0.00029 1.94650 A30 2.15933 -0.00006 0.00054 0.00154 0.00208 2.16141 A31 2.17763 -0.00115 0.00096 -0.00333 -0.00237 2.17526 A32 2.01432 -0.00037 0.00051 0.00044 0.00095 2.01527 A33 1.92631 0.00002 -0.00002 -0.00065 -0.00068 1.92563 A34 1.92552 -0.00003 0.00000 -0.00080 -0.00081 1.92472 A35 1.83642 0.00037 -0.00113 -0.00075 -0.00188 1.83454 A36 1.90473 -0.00007 0.00042 0.00105 0.00147 1.90620 A37 1.93577 -0.00014 0.00037 0.00061 0.00097 1.93674 A38 1.93459 -0.00014 0.00032 0.00046 0.00078 1.93537 A39 1.88623 0.00030 0.00064 0.00169 0.00234 1.88856 A40 1.97536 -0.00048 0.00097 -0.00204 -0.00117 1.97419 A41 1.94142 -0.00039 -0.00122 -0.01397 -0.01518 1.92624 A42 1.83644 -0.00009 0.00045 -0.00021 0.00024 1.83668 A43 1.86226 -0.00021 -0.00053 -0.00299 -0.00359 1.85867 A44 1.95410 0.00089 -0.00026 0.01773 0.01758 1.97168 A45 1.88543 -0.00053 0.00119 0.00066 0.00190 1.88732 A46 1.90406 0.00174 0.00041 0.00820 0.00850 1.91256 A47 2.00335 0.00129 -0.00360 -0.01394 -0.01747 1.98588 A48 1.91140 -0.00015 -0.00124 -0.01220 -0.01343 1.89796 A49 1.82922 -0.00001 0.00220 0.00726 0.00946 1.83868 A50 1.92738 -0.00244 0.00111 0.00914 0.01035 1.93773 A51 1.94381 -0.00076 -0.00037 -0.00738 -0.00792 1.93589 A52 1.88674 -0.00008 -0.00030 -0.00184 -0.00208 1.88466 A53 1.97168 0.00114 -0.00081 0.00634 0.00555 1.97723 A54 1.89812 0.00025 0.00279 0.00768 0.01052 1.90864 A55 1.93144 -0.00032 -0.00088 -0.00394 -0.00477 1.92667 A56 1.82652 -0.00020 -0.00021 -0.00006 -0.00029 1.82623 A57 1.93004 -0.00049 0.00073 -0.00797 -0.00749 1.92256 A58 1.86532 0.00026 0.00033 0.00362 0.00391 1.86924 A59 1.97916 0.00016 -0.00088 -0.00126 -0.00204 1.97712 A60 1.86966 0.00001 -0.00279 -0.00934 -0.01209 1.85757 A61 1.97297 0.00000 0.00255 0.00968 0.01234 1.98531 A62 1.83755 0.00011 -0.00029 0.00512 0.00484 1.84239 A63 1.91541 -0.00061 0.00067 -0.00547 -0.00476 1.91065 A64 1.89576 -0.00106 0.00352 0.00289 0.00641 1.90216 A65 1.91080 0.00090 -0.00199 0.00206 -0.00002 1.91079 A66 1.91097 0.00162 -0.00157 0.00046 -0.00125 1.90972 A67 1.91230 -0.00036 -0.00184 -0.00288 -0.00467 1.90763 A68 1.91851 -0.00050 0.00129 0.00297 0.00432 1.92283 A69 2.00114 -0.00151 -0.00055 -0.01728 -0.01798 1.98316 A70 2.12956 -0.00118 -0.00286 -0.00739 -0.01025 2.11931 A71 1.89714 0.00021 0.00004 0.00086 0.00090 1.89804 A72 1.90809 -0.00059 0.00169 0.00161 0.00330 1.91139 A73 2.02719 0.00159 0.00054 0.01473 0.01527 2.04246 A74 2.11093 -0.00056 -0.00181 -0.01127 -0.01308 2.09785 A75 2.14436 -0.00102 0.00133 -0.00374 -0.00242 2.14194 A76 1.96045 -0.00021 0.00353 0.01069 0.01422 1.97467 A77 1.87894 0.00036 -0.00094 -0.00118 -0.00211 1.87683 A78 1.91374 0.00071 0.00132 0.00751 0.00847 1.92221 A79 1.95486 -0.00165 -0.00374 -0.00839 -0.01196 1.94290 A80 1.92619 -0.00018 0.00038 -0.00381 -0.00342 1.92278 A81 1.86421 0.00036 0.00177 0.00068 0.00234 1.86654 A82 1.92490 0.00039 0.00120 0.00474 0.00617 1.93107 A83 1.93602 -0.00029 -0.00030 0.00087 0.00067 1.93669 A84 1.97787 0.00012 0.00024 -0.00363 -0.00365 1.97422 A85 1.85035 0.00183 -0.00264 0.00346 0.00083 1.85118 A86 1.83399 0.00029 -0.00062 0.00031 -0.00026 1.83373 A87 1.93850 -0.00045 0.00180 0.00313 0.00489 1.94339 A88 1.92914 -0.00159 0.00168 -0.00415 -0.00236 1.92678 A89 1.94034 -0.00008 -0.00028 -0.00918 -0.00978 1.93056 A90 1.87179 -0.00021 0.00114 0.00323 0.00456 1.87635 A91 1.95239 0.00089 -0.00098 0.00558 0.00454 1.95693 A92 1.87153 0.00019 0.00165 0.00355 0.00532 1.87685 A93 1.88873 -0.00076 -0.00067 -0.00361 -0.00417 1.88456 A94 1.93782 -0.00006 -0.00074 0.00034 -0.00047 1.93735 A95 1.95586 -0.00082 -0.00055 -0.01023 -0.01150 1.94436 A96 1.85352 0.00006 0.00139 0.00710 0.00867 1.86219 A97 1.84068 0.00034 0.00056 0.00104 0.00183 1.84251 A98 1.88424 0.00008 0.00014 0.00192 0.00237 1.88661 A99 1.97870 0.00021 -0.00032 -0.00315 -0.00340 1.97529 A100 1.94757 0.00010 -0.00114 0.00384 0.00256 1.95012 A101 1.86281 -0.00114 -0.00074 0.00632 0.00585 1.86867 A102 1.95893 0.00117 -0.00130 -0.00811 -0.00925 1.94968 A103 1.91314 0.00002 -0.00034 0.00394 0.00346 1.91660 A104 1.90553 0.00022 0.00291 0.00175 0.00392 1.90945 A105 1.89121 -0.00003 -0.00132 -0.00379 -0.00490 1.88631 A106 1.92987 -0.00030 0.00076 0.00015 0.00116 1.93102 A107 1.98881 -0.00138 0.00149 -0.00776 -0.00655 1.98226 A108 2.09099 -0.00282 0.00067 -0.01036 -0.00968 2.08130 A109 1.87474 -0.00155 0.00174 -0.00396 -0.00222 1.87252 A110 1.85652 -0.00220 0.00345 -0.00524 -0.00179 1.85474 A111 1.98394 0.00128 -0.00075 0.00465 0.00379 1.98773 A112 2.12830 0.00050 0.00113 0.00234 0.00335 2.13164 A113 2.16973 -0.00177 -0.00037 -0.00831 -0.00880 2.16093 A114 2.02626 -0.00175 0.00051 -0.00472 -0.00421 2.02204 A115 1.83351 0.00035 -0.00092 -0.00029 -0.00122 1.83229 A116 1.92346 -0.00009 0.00003 -0.00157 -0.00155 1.92191 A117 1.92613 -0.00061 0.00003 -0.00420 -0.00417 1.92196 A118 1.93613 0.00008 0.00046 0.00254 0.00300 1.93913 A119 1.93547 0.00022 0.00026 0.00295 0.00320 1.93868 A120 1.90836 0.00005 0.00011 0.00046 0.00057 1.90893 A121 1.88035 0.00019 -0.00069 0.00093 0.00024 1.88059 A122 1.97456 0.00032 0.00052 0.00085 0.00133 1.97588 A123 1.94427 -0.00129 0.00078 -0.00988 -0.00910 1.93516 A124 1.84303 -0.00019 0.00002 0.00504 0.00506 1.84809 A125 1.88168 0.00069 -0.00172 0.00406 0.00233 1.88401 A126 1.93394 0.00037 0.00087 0.00013 0.00100 1.93494 A127 1.93346 -0.00025 -0.00024 -0.00149 -0.00173 1.93172 A128 1.90369 0.00038 -0.00134 0.00056 -0.00081 1.90288 A129 1.95798 0.00064 -0.00086 0.00108 0.00024 1.95821 A130 1.89402 -0.00022 0.00083 -0.00266 -0.00183 1.89220 A131 1.87738 -0.00007 0.00117 0.00431 0.00548 1.88285 A132 1.89591 -0.00052 0.00055 -0.00193 -0.00138 1.89453 A133 1.94947 -0.00003 0.00049 -0.00220 -0.00177 1.94770 A134 1.89376 -0.00015 -0.00002 0.00278 0.00276 1.89653 A135 1.87978 0.00063 -0.00077 0.00076 0.00000 1.87978 A136 1.90118 0.00012 0.00063 0.00451 0.00515 1.90633 A137 1.91825 -0.00051 0.00065 -0.00242 -0.00175 1.91650 A138 1.92124 -0.00005 -0.00102 -0.00352 -0.00454 1.91670 A139 1.92458 -0.00023 -0.00007 -0.00320 -0.00337 1.92121 A140 1.86543 -0.00005 0.00087 -0.00092 -0.00006 1.86537 A141 1.94692 0.00081 -0.00036 0.00571 0.00535 1.95227 A142 1.87640 0.00021 -0.00163 -0.00448 -0.00609 1.87031 A143 1.99947 -0.00068 0.00248 0.00522 0.00772 2.00720 A144 1.84293 -0.00002 -0.00150 -0.00319 -0.00467 1.83826 A145 1.90359 -0.00097 -0.00012 -0.01170 -0.01177 1.89182 A146 1.92593 0.00029 0.00306 0.01221 0.01521 1.94115 A147 1.91140 0.00019 0.00024 -0.00025 -0.00011 1.91129 A148 1.88264 0.00061 -0.00222 -0.00425 -0.00646 1.87618 A149 1.91514 0.00041 -0.00224 0.00257 0.00034 1.91547 A150 1.92483 -0.00052 0.00125 0.00122 0.00242 1.92725 A151 2.00876 -0.00052 0.00062 -0.00230 -0.00169 2.00707 A152 1.85935 0.00011 -0.00116 -0.00041 -0.00157 1.85779 A153 1.86173 0.00038 0.00048 0.00326 0.00374 1.86547 A154 1.89970 -0.00045 0.00104 -0.00078 0.00026 1.89996 A155 1.92845 0.00030 -0.00101 -0.00009 -0.00158 1.92687 A156 2.19635 -0.00096 0.00073 -0.00210 -0.00185 2.19450 A157 2.15837 0.00066 0.00028 0.00258 0.00238 2.16075 A158 2.02087 -0.00059 0.00048 -0.00107 -0.00059 2.02028 A159 1.92446 -0.00013 0.00022 -0.00093 -0.00070 1.92376 A160 1.83927 0.00029 -0.00094 -0.00082 -0.00176 1.83751 A161 1.92775 0.00003 0.00022 -0.00018 0.00004 1.92779 A162 1.93505 -0.00006 0.00015 0.00065 0.00080 1.93585 A163 1.90507 -0.00006 0.00016 0.00040 0.00056 1.90563 A164 1.93178 -0.00006 0.00017 0.00083 0.00099 1.93277 D1 -0.03985 0.00009 0.00283 0.01457 0.01746 -0.02239 D2 3.09319 0.00000 0.00190 0.01159 0.01353 3.10672 D3 3.08731 0.00014 0.00166 0.00895 0.01065 3.09796 D4 -0.06283 0.00005 0.00073 0.00597 0.00672 -0.05611 D5 -0.29667 -0.00006 -0.00239 -0.01443 -0.01678 -0.31345 D6 2.85840 -0.00011 -0.00131 -0.00920 -0.01046 2.84793 D7 -3.10188 -0.00021 -0.00416 -0.02236 -0.02650 -3.12838 D8 0.03358 -0.00024 -0.00373 -0.02265 -0.02638 0.00720 D9 0.02652 -0.00017 -0.00522 -0.02751 -0.03274 -0.00623 D10 -3.12121 -0.00020 -0.00480 -0.02781 -0.03262 3.12936 D11 0.98748 -0.00014 -0.01096 -0.04789 -0.05887 0.92862 D12 -1.07935 -0.00015 -0.01299 -0.05326 -0.06624 -1.14559 D13 -3.12775 -0.00029 -0.01273 -0.05688 -0.06967 3.08576 D14 -1.08707 -0.00066 -0.00704 -0.03841 -0.04538 -1.13245 D15 3.12928 -0.00067 -0.00906 -0.04378 -0.05275 3.07653 D16 1.08088 -0.00081 -0.00880 -0.04740 -0.05618 1.02470 D17 -3.11931 0.00022 -0.00840 -0.03340 -0.04175 3.12212 D18 1.09704 0.00020 -0.01043 -0.03877 -0.04912 1.04792 D19 -0.95136 0.00007 -0.01017 -0.04238 -0.05255 -1.00391 D20 0.86471 0.00054 0.00454 0.02755 0.03196 0.89667 D21 -1.22145 -0.00009 0.00870 0.03432 0.04298 -1.17847 D22 2.95517 0.00102 0.00457 0.03020 0.03470 2.98987 D23 -2.66866 -0.00061 -0.00668 -0.04243 -0.04928 -2.71795 D24 -0.51998 0.00012 -0.00648 -0.03074 -0.03721 -0.55719 D25 1.54208 -0.00081 -0.00463 -0.03328 -0.03774 1.50434 D26 0.75368 0.00015 0.00781 0.03466 0.04240 0.79608 D27 2.82125 0.00024 0.00861 0.03953 0.04808 2.86933 D28 -1.33660 0.00019 0.00880 0.04079 0.04957 -1.28703 D29 2.80012 0.00024 0.00938 0.04062 0.04991 2.85003 D30 -1.41549 0.00033 0.01018 0.04548 0.05559 -1.35990 D31 0.70984 0.00028 0.01036 0.04675 0.05708 0.76692 D32 -1.41401 -0.00004 0.00995 0.04117 0.05108 -1.36292 D33 0.65357 0.00005 0.01075 0.04603 0.05676 0.71033 D34 2.77890 0.00001 0.01094 0.04730 0.05825 2.83715 D35 -0.81445 0.00034 0.00126 0.01056 0.01204 -0.80241 D36 1.31778 -0.00010 -0.00194 -0.00643 -0.00859 1.30919 D37 -2.87026 -0.00012 0.00025 0.00011 0.00036 -2.86991 D38 -0.21755 -0.00025 -0.00538 -0.02507 -0.03046 -0.24801 D39 2.93271 -0.00015 -0.00444 -0.02203 -0.02645 2.90626 D40 -2.25986 -0.00043 -0.00678 -0.03242 -0.03919 -2.29905 D41 0.89040 -0.00034 -0.00584 -0.02938 -0.03517 0.85523 D42 1.92089 -0.00047 -0.00643 -0.03340 -0.03987 1.88102 D43 -1.21204 -0.00038 -0.00549 -0.03035 -0.03585 -1.24789 D44 -1.16200 -0.00013 -0.00256 -0.01434 -0.01706 -1.17906 D45 2.99371 -0.00002 -0.00115 -0.00484 -0.00581 2.98790 D46 0.91633 -0.00008 -0.00132 -0.00841 -0.00974 0.90660 D47 2.21197 0.00056 0.00539 0.07533 0.08079 2.29276 D48 -1.98259 0.00153 0.00598 0.07439 0.08030 -1.90228 D49 0.11248 0.00082 0.00849 0.08097 0.08946 0.20194 D50 -3.13684 -0.00004 0.00087 0.00025 0.00112 -3.13572 D51 0.01096 -0.00001 0.00045 0.00053 0.00098 0.01194 D52 -1.06367 0.00005 -0.00016 -0.00025 -0.00041 -1.06408 D53 1.04274 -0.00005 0.00035 0.00012 0.00046 1.04320 D54 3.13022 -0.00001 0.00007 -0.00019 -0.00012 3.13010 D55 -2.77923 -0.00048 0.01168 0.00358 0.01524 -2.76399 D56 1.42465 0.00019 0.00791 0.00308 0.01105 1.43570 D57 -0.68065 0.00002 0.00848 0.00093 0.00941 -0.67124 D58 1.47741 -0.00028 0.01016 0.00393 0.01412 1.49154 D59 -0.60189 0.00039 0.00640 0.00343 0.00994 -0.59196 D60 -2.70720 0.00022 0.00697 0.00128 0.00830 -2.69889 D61 -0.74044 -0.00078 0.01074 -0.00688 0.00385 -0.73659 D62 -2.81975 -0.00011 0.00698 -0.00738 -0.00034 -2.82009 D63 1.35813 -0.00028 0.00754 -0.00953 -0.00197 1.35616 D64 -0.50369 -0.00013 -0.00683 -0.01428 -0.02104 -0.52473 D65 -2.55952 -0.00017 -0.00841 -0.01511 -0.02340 -2.58292 D66 1.70747 -0.00031 -0.00792 -0.02020 -0.02806 1.67942 D67 2.48284 -0.00054 -0.01062 -0.03956 -0.05030 2.43254 D68 -0.69802 -0.00052 -0.00895 -0.04718 -0.05624 -0.75425 D69 -1.74699 -0.00053 -0.01083 -0.04689 -0.05768 -1.80467 D70 1.35535 -0.00051 -0.00915 -0.05451 -0.06362 1.29172 D71 0.25342 -0.00030 -0.01073 -0.03974 -0.05039 0.20303 D72 -2.92743 -0.00028 -0.00905 -0.04737 -0.05634 -2.98377 D73 1.42956 -0.00012 0.00571 -0.00614 -0.00044 1.42912 D74 -0.65465 0.00008 0.00269 -0.01001 -0.00732 -0.66197 D75 -2.66726 -0.00027 0.00359 -0.01235 -0.00879 -2.67605 D76 -0.64692 -0.00061 0.00629 0.00349 0.00980 -0.63713 D77 -2.73113 -0.00041 0.00327 -0.00038 0.00291 -2.72822 D78 1.53944 -0.00076 0.00417 -0.00272 0.00145 1.54089 D79 -2.82023 0.00028 0.00716 -0.00489 0.00229 -2.81794 D80 1.37875 0.00048 0.00414 -0.00876 -0.00459 1.37416 D81 -0.63386 0.00013 0.00504 -0.01110 -0.00606 -0.63992 D82 1.17108 0.00031 0.00114 0.01384 0.01489 1.18597 D83 -0.88915 0.00002 0.00018 0.01533 0.01549 -0.87366 D84 -2.89489 0.00150 -0.00240 0.00844 0.00606 -2.88882 D85 1.60764 0.00087 0.00245 0.04696 0.04937 1.65702 D86 -2.61022 0.00092 0.00343 0.04496 0.04833 -2.56189 D87 -0.55332 -0.00047 0.00374 0.03920 0.04304 -0.51027 D88 -0.40039 0.00007 -0.00758 -0.02254 -0.03006 -0.43045 D89 1.62888 -0.00003 -0.01032 -0.03576 -0.04609 1.58279 D90 -2.63747 0.00035 -0.01095 -0.02795 -0.03886 -2.67633 D91 1.67704 -0.00033 -0.00640 -0.02439 -0.03078 1.64625 D92 -2.57687 -0.00043 -0.00915 -0.03762 -0.04681 -2.62369 D93 -0.56004 -0.00005 -0.00977 -0.02981 -0.03958 -0.59962 D94 -2.60901 -0.00060 -0.00555 -0.02224 -0.02777 -2.63677 D95 -0.57973 -0.00070 -0.00829 -0.03547 -0.04380 -0.62353 D96 1.43710 -0.00032 -0.00891 -0.02766 -0.03657 1.40054 D97 -1.23378 0.00023 0.00089 0.00224 0.00320 -1.23058 D98 0.95926 -0.00016 -0.00094 -0.00584 -0.00684 0.95242 D99 3.00104 -0.00014 0.00179 0.00123 0.00302 3.00407 D100 -1.05153 0.00044 -0.00084 0.02373 0.02291 -1.02862 D101 1.03987 0.00003 0.00117 0.01910 0.02023 1.06010 D102 3.14139 0.00029 -0.00129 0.01768 0.01637 -3.12543 D103 -3.07811 0.00038 -0.00004 0.02893 0.02890 -3.04921 D104 -0.98671 -0.00003 0.00197 0.02430 0.02622 -0.96049 D105 1.11481 0.00023 -0.00049 0.02289 0.02236 1.13717 D106 1.18891 0.00025 0.00062 0.02321 0.02387 1.21278 D107 -3.00288 -0.00017 0.00263 0.01858 0.02119 -2.98169 D108 -0.90136 0.00009 0.00017 0.01717 0.01733 -0.88403 D109 1.44460 -0.00022 -0.00036 0.00188 0.00147 1.44607 D110 -0.77011 0.00032 -0.00280 0.00569 0.00299 -0.76712 D111 -2.80535 0.00025 -0.00060 0.00877 0.00814 -2.79722 D112 2.29725 -0.00212 -0.00258 -0.02858 -0.03081 2.26644 D113 -1.89901 -0.00191 -0.00024 -0.02707 -0.02764 -1.92665 D114 0.25265 -0.00147 -0.00042 -0.02966 -0.03009 0.22256 D115 -0.03884 0.00032 0.00409 0.02519 0.02927 -0.00956 D116 -3.14034 0.00029 0.00247 0.03314 0.03563 -3.10472 D117 -2.89332 0.00065 0.00879 0.03131 0.04001 -2.85331 D118 1.26873 -0.00020 0.00914 0.03631 0.04542 1.31415 D119 -0.83426 0.00005 0.00730 0.03736 0.04466 -0.78961 D120 1.29387 0.00025 0.00814 0.03230 0.04053 1.33440 D121 -0.82726 -0.00060 0.00848 0.03730 0.04594 -0.78132 D122 -2.93025 -0.00035 0.00664 0.03836 0.04517 -2.88508 D123 -0.84904 0.00037 0.00822 0.02666 0.03489 -0.81415 D124 -2.97017 -0.00048 0.00857 0.03166 0.04030 -2.92987 D125 1.21002 -0.00022 0.00673 0.03272 0.03953 1.24955 D126 1.22590 0.00070 -0.00364 0.00381 -0.00002 1.22588 D127 -0.84103 -0.00006 -0.00353 0.00295 -0.00056 -0.84159 D128 -2.89672 -0.00063 -0.00665 0.00155 -0.00512 -2.90184 D129 2.30130 0.00033 0.00743 0.03618 0.04353 2.34483 D130 -0.89113 0.00046 0.00761 0.00829 0.01577 -0.87536 D131 -1.92878 0.00007 0.00532 0.03052 0.03584 -1.89294 D132 1.16198 0.00020 0.00550 0.00264 0.00809 1.17006 D133 0.16473 0.00028 0.00748 0.02899 0.03662 0.20135 D134 -3.02770 0.00042 0.00766 0.00111 0.00886 -3.01883 D135 1.44275 0.00020 0.00273 -0.00216 0.00062 1.44337 D136 -0.59801 0.00014 0.00023 -0.00334 -0.00312 -0.60113 D137 -2.72672 -0.00020 0.00099 -0.00935 -0.00843 -2.73514 D138 -0.61528 -0.00004 0.00356 -0.00075 0.00289 -0.61239 D139 -2.65604 -0.00011 0.00105 -0.00193 -0.00085 -2.65689 D140 1.49844 -0.00045 0.00182 -0.00794 -0.00616 1.49228 D141 -2.73426 0.00062 0.00312 0.00423 0.00743 -2.72682 D142 1.50817 0.00056 0.00061 0.00305 0.00370 1.51186 D143 -0.62054 0.00022 0.00137 -0.00296 -0.00161 -0.62215 D144 -0.44570 -0.00032 -0.00281 -0.01909 -0.02177 -0.46747 D145 -2.56215 -0.00023 -0.00217 -0.01827 -0.02033 -2.58248 D146 1.62842 0.00098 -0.00484 -0.01999 -0.02476 1.60366 D147 -2.58233 0.00019 -0.01574 -0.02257 -0.03843 -2.62076 D148 -0.47777 0.00071 -0.01670 -0.01763 -0.03433 -0.51210 D149 1.55084 -0.00018 -0.01536 -0.01790 -0.03313 1.51771 D150 0.91747 0.00062 0.00164 0.04492 0.04636 0.96383 D151 2.97099 0.00031 0.00236 0.04605 0.04823 3.01921 D152 -1.24316 0.00062 0.00199 0.05430 0.05621 -1.18695 D153 2.95839 0.00044 0.00383 0.04591 0.04963 3.00802 D154 -1.27128 0.00013 0.00456 0.04703 0.05150 -1.21978 D155 0.79776 0.00044 0.00418 0.05529 0.05948 0.85724 D156 -1.23318 0.00007 0.00351 0.04632 0.04974 -1.18344 D157 0.82034 -0.00024 0.00424 0.04745 0.05161 0.87195 D158 2.88938 0.00007 0.00386 0.05570 0.05959 2.94897 D159 0.99630 -0.00022 -0.00950 -0.03917 -0.04849 0.94781 D160 3.13964 -0.00026 -0.01096 -0.04958 -0.06072 3.07892 D161 -1.09406 -0.00052 -0.00978 -0.04726 -0.05705 -1.15111 D162 -2.26158 -0.00034 -0.00731 -0.06488 -0.07213 -2.33370 D163 -0.19978 -0.00089 -0.00713 -0.06086 -0.06801 -0.26779 D164 1.87937 -0.00097 -0.00650 -0.06433 -0.07089 1.80848 D165 1.98651 0.00001 -0.00877 -0.06893 -0.07761 1.90890 D166 -2.23488 -0.00055 -0.00859 -0.06491 -0.07350 -2.30837 D167 -0.15573 -0.00063 -0.00797 -0.06838 -0.07637 -0.23210 D168 -0.18036 -0.00033 -0.00720 -0.07314 -0.08033 -0.26069 D169 1.88144 -0.00089 -0.00702 -0.06913 -0.07621 1.80522 D170 -2.32260 -0.00097 -0.00640 -0.07260 -0.07909 -2.40169 D171 -3.09926 0.00007 0.00567 0.03075 0.03610 -3.06316 D172 1.03782 0.00073 0.00616 0.04472 0.05121 1.08903 D173 -1.09420 0.00038 0.00708 0.04160 0.04867 -1.04553 D174 2.52995 0.00235 0.00407 0.15582 0.15994 2.68990 D175 -1.68813 0.00268 0.00310 0.15075 0.15379 -1.53434 D176 0.43389 0.00233 0.00674 0.15997 0.16671 0.60060 D177 3.11332 0.00027 -0.00052 -0.01283 -0.01326 3.10006 D178 0.02396 0.00005 -0.00075 0.01545 0.01461 0.03857 D179 3.11896 -0.00007 0.00108 0.00297 0.00405 3.12302 D180 -1.07767 0.00018 0.00111 0.00500 0.00611 -1.07156 D181 1.03180 -0.00022 0.00129 0.00182 0.00312 1.03492 D182 -2.64351 0.00027 0.00076 0.01530 0.01607 -2.62744 D183 1.54762 0.00012 -0.00155 0.00979 0.00823 1.55585 D184 -0.54975 0.00015 -0.00039 0.00938 0.00899 -0.54076 D185 1.60923 0.00020 0.00088 0.00805 0.00895 1.61818 D186 -0.48283 0.00005 -0.00144 0.00254 0.00111 -0.48172 D187 -2.58020 0.00008 -0.00027 0.00213 0.00187 -2.57833 D188 -0.58311 0.00049 -0.00131 0.01517 0.01387 -0.56924 D189 -2.67516 0.00034 -0.00363 0.00966 0.00603 -2.66914 D190 1.51065 0.00037 -0.00246 0.00925 0.00679 1.51744 D191 -0.63769 0.00017 0.00043 -0.00622 -0.00577 -0.64346 D192 -2.69009 -0.00012 0.00098 -0.01096 -0.00998 -2.70007 D193 1.56018 -0.00101 0.00256 -0.01867 -0.01611 1.54408 D194 -1.77435 0.00071 0.00991 0.08436 0.09425 -1.68010 D195 1.37449 -0.00015 0.01320 0.02543 0.03865 1.41314 D196 0.28525 0.00063 0.00845 0.08233 0.09076 0.37601 D197 -2.84910 -0.00023 0.01174 0.02340 0.03516 -2.81393 D198 2.29415 0.00099 0.00797 0.09074 0.09869 2.39284 D199 -0.84020 0.00013 0.01125 0.03181 0.04309 -0.79711 D200 1.62721 0.00000 0.00022 0.01108 0.01129 1.63850 D201 -0.46873 -0.00004 -0.00085 0.00503 0.00418 -0.46455 D202 -2.54802 -0.00024 0.00081 0.00725 0.00806 -2.53997 D203 -0.45643 0.00019 0.00019 0.01492 0.01510 -0.44132 D204 -2.55237 0.00015 -0.00088 0.00886 0.00799 -2.54438 D205 1.65152 -0.00005 0.00078 0.01109 0.01187 1.66339 D206 -2.55774 0.00017 0.00096 0.01628 0.01723 -2.54051 D207 1.62950 0.00014 -0.00011 0.01022 0.01012 1.63962 D208 -0.44979 -0.00007 0.00156 0.01244 0.01400 -0.43579 D209 1.15063 -0.00066 0.00020 -0.00270 -0.00252 1.14811 D210 -0.95732 -0.00044 0.00079 0.00038 0.00116 -0.95616 D211 -2.99352 0.00004 -0.00134 -0.00224 -0.00359 -2.99712 D212 0.70503 -0.00063 -0.01349 -0.07556 -0.08906 0.61597 D213 2.83553 -0.00059 -0.01353 -0.07382 -0.08735 2.74819 D214 -1.40079 -0.00116 -0.01163 -0.07565 -0.08727 -1.48806 D215 -0.60435 0.00002 -0.00127 -0.02013 -0.02139 -0.62574 D216 1.43014 0.00012 -0.00275 -0.02764 -0.03039 1.39974 D217 -2.84678 0.00048 -0.00423 -0.02901 -0.03323 -2.88000 D218 1.48724 -0.00010 -0.00059 -0.01508 -0.01567 1.47157 D219 -2.76147 -0.00001 -0.00206 -0.02260 -0.02467 -2.78614 D220 -0.75520 0.00036 -0.00354 -0.02397 -0.02751 -0.78270 D221 -2.68972 -0.00041 -0.00105 -0.01807 -0.01911 -2.70883 D222 -0.65524 -0.00031 -0.00253 -0.02558 -0.02811 -0.68335 D223 1.35103 0.00006 -0.00400 -0.02695 -0.03095 1.32009 D224 -3.01295 0.00031 0.00210 0.02413 0.02625 -2.98670 D225 -0.88552 0.00036 0.00261 0.02046 0.02304 -0.86248 D226 1.20856 0.00016 0.00315 0.02230 0.02546 1.23402 D227 -0.98453 0.00048 0.00116 0.02137 0.02256 -0.96197 D228 1.09335 -0.00016 0.00144 0.01164 0.01306 1.10641 D229 -3.09858 0.00040 -0.00191 0.01288 0.01093 -3.08765 D230 -3.01217 0.00054 0.00109 0.02671 0.02783 -2.98434 D231 -0.93428 -0.00009 0.00137 0.01698 0.01833 -0.91596 D232 1.15697 0.00047 -0.00198 0.01821 0.01620 1.17317 D233 1.22890 0.00083 0.00257 0.03063 0.03325 1.26215 D234 -2.97640 0.00019 0.00286 0.02090 0.02375 -2.95265 D235 -0.88515 0.00076 -0.00049 0.02214 0.02162 -0.86353 D236 1.24940 0.00017 -0.00970 -0.00609 -0.01578 1.23362 D237 -0.95249 0.00036 -0.01132 -0.01087 -0.02220 -0.97469 D238 -3.01368 0.00050 -0.00972 -0.00614 -0.01586 -3.02954 D239 3.14017 -0.00052 0.00239 -0.03195 -0.02962 3.11054 D240 -0.00848 0.00031 -0.00082 0.02543 0.02467 0.01618 D241 1.02911 -0.00002 0.00078 0.00344 0.00422 1.03333 D242 3.11824 0.00001 0.00053 0.00324 0.00378 3.12202 D243 -1.07796 0.00012 0.00030 0.00365 0.00395 -1.07401 Item Value Threshold Converged? Maximum Force 0.003851 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.952200 0.001800 NO RMS Displacement 0.179211 0.001200 NO Predicted change in Energy=-2.711426D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:01:13 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.401988 -0.202983 -0.877668 2 6 0 5.549299 0.782875 0.256838 3 6 0 5.734636 2.015785 -0.618406 4 6 0 7.256715 2.274974 -0.739280 5 6 0 7.988041 0.993827 -1.028859 6 1 0 5.247127 2.863567 -0.124967 7 1 0 7.400573 2.971924 -1.581143 8 1 0 9.020229 1.022911 -1.358192 9 1 0 6.091203 0.919578 1.202564 10 8 0 6.114769 -0.366781 -0.428942 11 8 0 4.211410 0.487653 0.442171 12 8 0 5.118536 1.871056 -1.883767 13 1 0 5.352283 0.994179 -2.229943 14 8 0 7.798181 2.808464 0.467906 15 1 0 7.434286 3.701097 0.589306 16 6 0 8.105403 -1.477793 -1.216043 17 8 0 7.319187 -2.547777 -0.999910 18 8 0 9.241864 -1.531016 -1.638852 19 6 0 7.916940 -3.824013 -1.291851 20 1 0 8.193599 -3.881215 -2.348172 21 1 0 8.808741 -3.974059 -0.677689 22 1 0 7.149646 -4.559388 -1.049194 23 6 0 2.682619 0.423955 2.332862 24 6 0 1.431925 -0.304124 0.417117 25 6 0 2.238362 -1.614961 0.218549 26 6 0 3.444330 -1.678536 1.197800 27 6 0 3.859462 -0.263968 1.616813 28 1 0 2.678727 0.094816 3.380467 29 1 0 2.606250 -1.632339 -0.811146 30 1 0 3.093358 -2.183682 2.111390 31 1 0 4.718900 -0.307643 2.293329 32 1 0 1.941310 0.497049 -0.133424 33 8 0 1.405888 0.038750 1.812853 34 8 0 0.138572 -0.352214 -0.111794 35 8 0 1.439965 -2.791743 0.336056 36 1 0 1.183022 -2.903090 1.266010 37 8 0 4.507454 -2.461569 0.719050 38 1 0 5.057711 -1.929166 0.113644 39 6 0 2.887147 1.951784 2.354857 40 8 0 1.816255 2.707924 2.132773 41 8 0 3.977280 2.418113 2.614169 42 6 0 -2.059303 0.380364 0.474561 43 6 0 -3.543579 -0.972509 -0.807894 44 6 0 -3.107801 -2.067363 0.193948 45 6 0 -1.579854 -2.112136 0.313775 46 6 0 -0.990350 -0.698820 0.702840 47 1 0 -2.788620 0.302010 1.292309 48 1 0 -3.437168 -3.036240 -0.210567 49 1 0 -1.346286 -2.817618 1.130158 50 1 0 -0.707071 -0.677113 1.755483 51 1 0 -3.489899 -1.340452 -1.838579 52 8 0 -2.704232 0.174797 -0.780890 53 8 0 -4.859235 -0.625244 -0.456513 54 8 0 -3.641408 -1.849599 1.487323 55 1 0 -4.608465 -1.765241 1.391488 56 8 0 -1.118793 -2.580376 -0.924897 57 1 0 -0.148434 -2.682532 -0.835800 58 6 0 -1.462117 1.771576 0.547031 59 8 0 -1.857242 2.579501 -0.434069 60 8 0 -0.755169 2.126497 1.475246 61 6 0 -1.355483 3.932759 -0.376273 62 1 0 -1.766485 4.423527 -1.258193 63 1 0 -1.695846 4.421016 0.540263 64 1 0 -0.263330 3.929992 -0.401319 65 6 0 -7.211180 -0.480442 -1.019180 66 6 0 -6.938050 1.345729 0.538798 67 6 0 -5.877362 2.069533 -0.327063 68 6 0 -5.650564 1.345925 -1.668629 69 6 0 -5.757531 -0.169235 -1.473360 70 1 0 -7.815146 -0.640195 -1.918864 71 1 0 -4.929486 2.102639 0.231687 72 1 0 -6.469857 1.645208 -2.334537 73 1 0 -5.542516 -0.693245 -2.414785 74 1 0 -6.459955 0.648911 1.232633 75 8 0 -7.822075 0.594120 -0.327876 76 8 0 -7.695014 2.226916 1.278941 77 1 0 -7.808396 3.022734 0.728687 78 8 0 -6.343720 3.394121 -0.565889 79 1 0 -5.746709 3.789304 -1.221479 80 8 0 -4.468972 1.783913 -2.309757 81 1 0 -3.695984 1.452723 -1.809085 82 6 0 -7.259413 -1.766995 -0.182354 83 8 0 -7.592382 -2.817358 -0.955417 84 8 0 -6.987147 -1.856133 0.998231 85 1 0 0.999312 2.183107 1.967976 86 6 0 -7.632413 -4.095457 -0.291593 87 1 0 -8.355681 -4.073308 0.527332 88 1 0 -7.935001 -4.808529 -1.059011 89 1 0 -6.646242 -4.350326 0.106679 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1235502 0.0231806 0.0212007 Leave Link 202 at Thu Mar 27 06:01:13 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7751.0780701535 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:01:13 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= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 718 718 720 720 721 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:01:16 2014, MaxMem= 1048576000 cpu: 20.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:01:16 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= -0.002109 0.004248 -0.000141 Rot= 1.000000 -0.000621 0.000498 -0.000075 Ang= -0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.87597855875 Leave Link 401 at Thu Mar 27 06:01:22 2014, MaxMem= 1048576000 cpu: 44.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.88156166034 DIIS: error= 4.75D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.88156166034 IErMin= 1 ErrMin= 4.75D-03 ErrMax= 4.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-02 BMatP= 5.24D-02 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.75D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.406 Goal= None Shift= 0.000 GapD= 1.406 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.60D-04 MaxDP=2.65D-02 OVMax= 3.15D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.60D-04 CP: 9.99D-01 E= -2856.97776392585 Delta-E= -0.096202265509 Rises=F Damp=F DIIS: error= 4.95D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97776392585 IErMin= 2 ErrMin= 4.95D-04 ErrMax= 4.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-03 BMatP= 5.24D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.95D-03 Coeff-Com: -0.472D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.470D-01 0.105D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=9.69D-05 MaxDP=7.55D-03 DE=-9.62D-02 OVMax= 8.54D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 9.14D-05 CP: 9.99D-01 1.07D+00 E= -2856.97716780636 Delta-E= 0.000596119489 Rises=F Damp=F DIIS: error= 1.05D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97776392585 IErMin= 2 ErrMin= 4.95D-04 ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-03 BMatP= 1.25D-03 IDIUse=3 WtCom= 2.36D-01 WtEn= 7.64D-01 Coeff-Com: -0.493D-01 0.659D+00 0.390D+00 Coeff-En: 0.000D+00 0.600D+00 0.400D+00 Coeff: -0.116D-01 0.614D+00 0.398D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.27D-05 MaxDP=6.67D-03 DE= 5.96D-04 OVMax= 7.73D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.52D-05 CP: 9.99D-01 1.08D+00 3.76D-01 E= -2856.97915327384 Delta-E= -0.001985467477 Rises=F Damp=F DIIS: error= 3.51D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97915327384 IErMin= 4 ErrMin= 3.51D-04 ErrMax= 3.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 1.25D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.51D-03 Coeff-Com: -0.196D-01 0.223D+00 0.226D+00 0.570D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.196D-01 0.222D+00 0.225D+00 0.572D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=2.35D-03 DE=-1.99D-03 OVMax= 2.48D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.12D-05 CP: 9.99D-01 1.09D+00 4.66D-01 7.19D-01 E= -2856.97923630962 Delta-E= -0.000083035786 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97923630962 IErMin= 5 ErrMin= 1.46D-04 ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-05 BMatP= 1.35D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: -0.554D-02 0.483D-01 0.947D-01 0.407D+00 0.456D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.190D+00 0.810D+00 Coeff: -0.553D-02 0.482D-01 0.946D-01 0.406D+00 0.456D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.11D-06 MaxDP=7.11D-04 DE=-8.30D-05 OVMax= 8.07D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97894430104 Delta-E= 0.000292008586 Rises=F Damp=F DIIS: error= 8.03D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97894430104 IErMin= 1 ErrMin= 8.03D-05 ErrMax= 8.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-06 BMatP= 7.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.11D-06 MaxDP=7.11D-04 DE= 2.92D-04 OVMax= 3.87D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.38D-05 CP: 1.00D+00 E= -2856.97895001684 Delta-E= -0.000005715807 Rises=F Damp=F DIIS: error= 5.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97895001684 IErMin= 2 ErrMin= 5.02D-05 ErrMax= 5.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-06 BMatP= 7.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D+00 0.764D+00 Coeff: 0.236D+00 0.764D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=4.40D-04 DE=-5.72D-06 OVMax= 6.90D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.23D-06 CP: 1.00D+00 9.98D-01 E= -2856.97894878855 Delta-E= 0.000001228291 Rises=F Damp=F DIIS: error= 7.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97895001684 IErMin= 2 ErrMin= 5.02D-05 ErrMax= 7.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-06 BMatP= 1.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.360D-02 0.580D+00 0.417D+00 Coeff: 0.360D-02 0.580D+00 0.417D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=3.05D-04 DE= 1.23D-06 OVMax= 4.86D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.58D-07 CP: 1.00D+00 1.01D+00 4.38D-01 E= -2856.97895137454 Delta-E= -0.000002585988 Rises=F Damp=F DIIS: error= 9.18D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97895137454 IErMin= 4 ErrMin= 9.18D-06 ErrMax= 9.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-08 BMatP= 1.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-02 0.342D+00 0.261D+00 0.401D+00 Coeff: -0.454D-02 0.342D+00 0.261D+00 0.401D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.37D-07 MaxDP=3.64D-05 DE=-2.59D-06 OVMax= 6.42D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 1.01D+00 4.41D-01 4.65D-01 E= -2856.97895144148 Delta-E= -0.000000066939 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97895144148 IErMin= 5 ErrMin= 1.16D-06 ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 8.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-02 0.145D+00 0.113D+00 0.212D+00 0.532D+00 Coeff: -0.255D-02 0.145D+00 0.113D+00 0.212D+00 0.532D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.50D-08 MaxDP=4.61D-06 DE=-6.69D-08 OVMax= 1.13D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.13D-08 CP: 1.00D+00 1.01D+00 4.40D-01 4.83D-01 7.53D-01 E= -2856.97895144296 Delta-E= -0.000000001484 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97895144296 IErMin= 6 ErrMin= 2.89D-07 ErrMax= 2.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 2.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.870D-03 0.402D-01 0.316D-01 0.695D-01 0.279D+00 0.581D+00 Coeff: -0.870D-03 0.402D-01 0.316D-01 0.695D-01 0.279D+00 0.581D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=2.32D-06 DE=-1.48D-09 OVMax= 5.54D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 1.00D+00 1.01D+00 4.41D-01 4.89D-01 7.92D-01 CP: 7.64D-01 E= -2856.97895144320 Delta-E= -0.000000000235 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97895144320 IErMin= 7 ErrMin= 1.44D-07 ErrMax= 1.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-11 BMatP= 2.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-03 0.555D-02 0.459D-02 0.147D-01 0.992D-01 0.349D+00 Coeff-Com: 0.528D+00 Coeff: -0.194D-03 0.555D-02 0.459D-02 0.147D-01 0.992D-01 0.349D+00 Coeff: 0.528D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=9.51D-09 MaxDP=1.19D-06 DE=-2.35D-10 OVMax= 2.66D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.47D-09 CP: 1.00D+00 1.01D+00 4.41D-01 4.90D-01 7.97D-01 CP: 8.23D-01 6.38D-01 E= -2856.97895144305 Delta-E= 0.000000000149 Rises=F Damp=F DIIS: error= 5.87D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.97895144320 IErMin= 8 ErrMin= 5.87D-08 ErrMax= 5.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-12 BMatP= 4.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.374D-04-0.406D-02-0.304D-02-0.376D-02 0.115D-01 0.118D+00 Coeff-Com: 0.356D+00 0.526D+00 Coeff: 0.374D-04-0.406D-02-0.304D-02-0.376D-02 0.115D-01 0.118D+00 Coeff: 0.356D+00 0.526D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.42D-09 MaxDP=3.73D-07 DE= 1.49D-10 OVMax= 5.68D-07 SCF Done: E(RB3LYP) = -2856.97895144 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0086 KE= 2.832488728638D+03 PE=-2.219530838696D+04 EE= 8.754762636721D+03 Leave Link 502 at Thu Mar 27 06:04:38 2014, MaxMem= 1048576000 cpu: 1562.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 06:04:38 2014, MaxMem= 1048576000 cpu: 4.3 (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 Thu Mar 27 06:04:38 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 06:05:32 2014, MaxMem= 1048576000 cpu: 429.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 4.54297437D-01-1.06773846D+00-9.07392637D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000751502 -0.000523984 0.000003333 2 6 -0.001484023 -0.000278776 0.000882849 3 6 -0.000099638 0.000190205 -0.000358286 4 6 -0.000701674 0.001218520 -0.001979755 5 6 0.000086640 0.000162398 0.000048474 6 1 0.000686716 -0.000424897 -0.000258096 7 1 0.000033291 -0.000666521 0.000881724 8 1 -0.000312220 0.000044025 -0.000063965 9 1 -0.001238419 -0.000570138 -0.000402951 10 8 0.000944782 0.000563931 -0.000803129 11 8 0.000812900 0.002469970 0.001482540 12 8 -0.000046513 0.000479601 -0.000471371 13 1 -0.000144709 0.000017674 0.000239862 14 8 0.000343538 0.000035888 0.001055798 15 1 0.000019100 0.000188547 -0.000067957 16 6 0.001524164 -0.000748376 -0.000702676 17 8 0.000479533 0.000413878 0.000080168 18 8 -0.001571481 0.000161667 0.000598391 19 6 -0.000409973 -0.000230841 0.000092722 20 1 -0.000014199 -0.000063046 0.000331732 21 1 -0.000199065 -0.000018623 -0.000223142 22 1 0.000504473 0.000037530 -0.000162039 23 6 -0.000658190 0.001125822 -0.000644585 24 6 0.002677058 0.002416653 -0.000374917 25 6 0.000087844 -0.001514387 0.002116532 26 6 -0.000162650 -0.000374261 -0.000462098 27 6 0.001665460 -0.002096939 -0.000136144 28 1 0.000321462 0.000107606 -0.000982065 29 1 0.000461140 0.000330826 0.000770538 30 1 -0.000338935 0.000234442 -0.000992932 31 1 -0.000627065 0.000151780 -0.000314838 32 1 -0.000972658 -0.001218448 -0.000242540 33 8 -0.000049774 -0.001536334 -0.000723530 34 8 -0.000492054 -0.000803116 0.000874889 35 8 -0.001870251 0.000428450 -0.001929471 36 1 0.000438530 0.000316088 -0.000066939 37 8 0.000293316 -0.000966897 0.001153658 38 1 -0.000389438 -0.000435002 -0.000128831 39 6 0.000745595 0.001265807 0.002243695 40 8 0.001965350 0.000563446 -0.000573031 41 8 -0.001958752 -0.000731259 -0.000746300 42 6 0.000206489 -0.000397291 0.000281538 43 6 0.000096588 0.000659136 -0.000154448 44 6 0.000601447 -0.000431036 0.000329454 45 6 0.000041496 0.000130251 0.002706661 46 6 0.000151592 -0.001233993 0.000312869 47 1 0.000047402 0.000928348 -0.000698279 48 1 0.000260999 0.000857371 0.000083446 49 1 -0.000001413 0.000745746 -0.001657286 50 1 -0.000716212 -0.000526576 -0.000107088 51 1 -0.000592481 0.000424819 0.000966010 52 8 0.001528619 -0.000622368 -0.000337230 53 8 -0.001055930 -0.004717971 -0.000332386 54 8 -0.000422998 -0.000697371 0.000363364 55 1 0.000053334 0.000875924 0.000046362 56 8 0.004587527 -0.000982792 -0.001618132 57 1 -0.003208584 0.000944466 0.001027332 58 6 -0.001630861 0.003077945 0.003353242 59 8 0.000232479 -0.000287953 -0.000924713 60 8 -0.001927616 -0.001162840 -0.002659008 61 6 -0.000044224 0.000007789 -0.000226938 62 1 0.000399627 0.000088789 0.000362321 63 1 0.000081437 -0.000086950 -0.000328230 64 1 -0.000213809 0.000209369 -0.000052290 65 6 -0.002834252 -0.000052565 0.001471215 66 6 -0.000000997 -0.000517776 0.000801315 67 6 0.001449816 0.000120553 -0.000273787 68 6 -0.000077168 0.000837111 -0.000602614 69 6 0.000381998 0.001358165 -0.001167854 70 1 0.000325591 0.000545803 0.000926311 71 1 -0.000803169 -0.000174702 -0.000773482 72 1 0.000068300 -0.000316175 0.001116186 73 1 0.000320866 0.000033617 0.000764440 74 1 -0.000555158 0.000411086 -0.000588050 75 8 0.000402667 0.000073906 0.000025163 76 8 -0.000232253 -0.000815183 -0.000301810 77 1 -0.000115598 0.000570761 -0.000122956 78 8 0.000375109 0.000850453 0.000074652 79 1 -0.000133635 -0.000297692 -0.000382581 80 8 -0.000144979 0.000148899 -0.001951852 81 1 -0.000359389 0.001175351 0.001848569 82 6 0.005623866 -0.001241760 0.001463875 83 8 -0.000911276 0.000119099 -0.000031391 84 8 -0.002819801 0.000689895 -0.002230893 85 1 0.000371810 -0.000965900 0.000241634 86 6 0.000127125 0.000210181 -0.000506317 87 1 0.000198664 -0.000200430 -0.000160679 88 1 0.000085282 -0.000092379 0.000590721 89 1 -0.000319043 0.000003963 -0.000011702 ------------------------------------------------------------------- Cartesian Forces: Max 0.005623866 RMS 0.001072815 Leave Link 716 at Thu Mar 27 06:05:32 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 0.005768506 RMS 0.001006363 Search for a local minimum. Step number 10 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10064D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.65D-03 DEPred=-2.71D-03 R= 6.10D-01 TightC=F SS= 1.41D+00 RLast= 6.49D-01 DXNew= 6.0000D-01 1.9456D+00 Trust test= 6.10D-01 RLast= 6.49D-01 DXMaxT set to 6.00D-01 ITU= 1 1 0 -1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00311 0.00329 0.00438 0.00506 Eigenvalues --- 0.00532 0.00537 0.00564 0.00585 0.00704 Eigenvalues --- 0.00912 0.00972 0.01039 0.01071 0.01117 Eigenvalues --- 0.01223 0.01271 0.01282 0.01294 0.01303 Eigenvalues --- 0.01351 0.01359 0.01418 0.01431 0.01433 Eigenvalues --- 0.01469 0.01482 0.01509 0.01524 0.01541 Eigenvalues --- 0.01548 0.01557 0.01561 0.01613 0.01728 Eigenvalues --- 0.01848 0.02039 0.02153 0.02166 0.02206 Eigenvalues --- 0.02229 0.02297 0.02457 0.03006 0.03091 Eigenvalues --- 0.03170 0.03404 0.03669 0.03707 0.04251 Eigenvalues --- 0.04319 0.04334 0.04398 0.04520 0.04554 Eigenvalues --- 0.04593 0.04707 0.04762 0.04875 0.04894 Eigenvalues --- 0.04941 0.04970 0.04998 0.05107 0.05171 Eigenvalues --- 0.05231 0.05279 0.05474 0.05552 0.05652 Eigenvalues --- 0.05697 0.05784 0.05918 0.05986 0.06138 Eigenvalues --- 0.06308 0.06367 0.06448 0.06561 0.06657 Eigenvalues --- 0.06737 0.06813 0.06837 0.06865 0.06882 Eigenvalues --- 0.07063 0.07109 0.07175 0.07340 0.07795 Eigenvalues --- 0.07899 0.08014 0.08404 0.08925 0.09232 Eigenvalues --- 0.09430 0.09638 0.10227 0.10250 0.10255 Eigenvalues --- 0.10329 0.10706 0.10717 0.10735 0.10891 Eigenvalues --- 0.11016 0.11443 0.11916 0.12223 0.12773 Eigenvalues --- 0.12875 0.14418 0.15673 0.15905 0.15921 Eigenvalues --- 0.15972 0.15988 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 0.16004 Eigenvalues --- 0.16052 0.16115 0.16163 0.16410 0.16742 Eigenvalues --- 0.16903 0.17034 0.17543 0.17730 0.18182 Eigenvalues --- 0.18924 0.19214 0.19341 0.19395 0.19509 Eigenvalues --- 0.19665 0.20154 0.20315 0.20672 0.21298 Eigenvalues --- 0.21753 0.22207 0.23497 0.23877 0.24872 Eigenvalues --- 0.24939 0.24986 0.24988 0.24996 0.24998 Eigenvalues --- 0.24999 0.25000 0.25000 0.25038 0.25228 Eigenvalues --- 0.25573 0.25794 0.25920 0.26096 0.26580 Eigenvalues --- 0.26912 0.27153 0.27449 0.27555 0.27626 Eigenvalues --- 0.27768 0.27977 0.28181 0.28292 0.28619 Eigenvalues --- 0.29367 0.29918 0.30311 0.30429 0.30525 Eigenvalues --- 0.30549 0.30633 0.30637 0.30671 0.30721 Eigenvalues --- 0.30753 0.30809 0.30897 0.30931 0.31029 Eigenvalues --- 0.31136 0.31156 0.31183 0.31276 0.31340 Eigenvalues --- 0.31606 0.31764 0.31779 0.31800 0.31814 Eigenvalues --- 0.31892 0.31919 0.31930 0.31938 0.31942 Eigenvalues --- 0.32265 0.33469 0.33859 0.35411 0.36304 Eigenvalues --- 0.37873 0.38584 0.39031 0.39206 0.40301 Eigenvalues --- 0.40626 0.40822 0.40902 0.41032 0.41150 Eigenvalues --- 0.41423 0.41657 0.42196 0.42520 0.42876 Eigenvalues --- 0.42981 0.43356 0.43455 0.43759 0.43986 Eigenvalues --- 0.44494 0.44628 0.45053 0.46665 0.47270 Eigenvalues --- 0.51285 0.52009 0.52161 0.52825 0.53157 Eigenvalues --- 0.53220 0.53309 0.53542 0.53880 0.54055 Eigenvalues --- 0.54116 0.54131 0.54181 0.54301 0.54679 Eigenvalues --- 0.62851 0.79925 0.88215 0.89631 0.89993 Eigenvalues --- 0.90386 RFO step: Lambda=-2.41121425D-03 EMin= 2.32311759D-03 Quartic linear search produced a step of -0.14595. Iteration 1 RMS(Cart)= 0.10575711 RMS(Int)= 0.00122662 Iteration 2 RMS(Cart)= 0.00295538 RMS(Int)= 0.00006835 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00006833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006833 ITry= 1 IFail=0 DXMaxC= 5.06D-01 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53440 0.00023 -0.00006 0.00091 0.00084 2.53523 R2 2.59459 0.00068 -0.00021 0.00123 0.00101 2.59559 R3 2.82477 0.00053 0.00035 0.00127 0.00162 2.82638 R4 2.87864 0.00121 0.00025 0.00250 0.00277 2.88140 R5 2.07590 -0.00103 -0.00029 -0.00214 -0.00243 2.07347 R6 2.74613 0.00111 -0.00107 0.00528 0.00421 2.75034 R7 2.61265 -0.00065 0.00141 -0.00840 -0.00699 2.60565 R8 2.92664 -0.00013 0.00001 -0.00099 -0.00097 2.92567 R9 2.06999 -0.00075 -0.00004 -0.00258 -0.00262 2.06737 R10 2.67359 0.00024 0.00045 -0.00109 -0.00064 2.67295 R11 2.84090 0.00017 -0.00044 0.00233 0.00188 2.84278 R12 2.08313 -0.00109 -0.00009 -0.00338 -0.00347 2.07967 R13 2.69582 0.00106 0.00024 0.00136 0.00161 2.69743 R14 2.04817 -0.00028 -0.00001 -0.00099 -0.00099 2.04718 R15 2.71791 0.00110 -0.00007 0.00112 0.00105 2.71896 R16 1.83546 -0.00014 0.00002 -0.00024 -0.00022 1.83524 R17 1.83600 0.00016 0.00000 0.00038 0.00038 1.83639 R18 2.54217 -0.00030 -0.00010 -0.00069 -0.00080 2.54137 R19 2.29362 -0.00169 -0.00006 -0.00206 -0.00212 2.29150 R20 2.71971 0.00019 -0.00008 0.00106 0.00098 2.72069 R21 2.06632 -0.00032 0.00002 -0.00128 -0.00126 2.06506 R22 2.06579 -0.00029 0.00003 -0.00120 -0.00118 2.06461 R23 2.06006 -0.00042 0.00003 -0.00164 -0.00162 2.05844 R24 2.90976 0.00072 -0.00085 0.00299 0.00215 2.91191 R25 2.07511 -0.00097 0.00014 -0.00393 -0.00379 2.07132 R26 2.70491 0.00098 0.00001 0.00066 0.00069 2.70559 R27 2.91323 0.00029 -0.00005 0.00176 0.00172 2.91495 R28 2.93247 -0.00029 0.00006 0.00353 0.00359 2.93606 R29 2.07392 -0.00122 -0.00041 -0.00238 -0.00279 2.07113 R30 2.71642 -0.00122 0.00003 -0.00147 -0.00143 2.71499 R31 2.64212 0.00120 0.00042 0.00114 0.00156 2.64368 R32 2.93810 -0.00059 0.00068 -0.00547 -0.00480 2.93330 R33 2.06657 -0.00057 0.00008 -0.00257 -0.00249 2.06407 R34 2.69646 0.00002 -0.00036 0.00084 0.00048 2.69694 R35 2.89622 0.00171 0.00077 -0.00092 -0.00016 2.89607 R36 2.08128 -0.00082 -0.00025 -0.00206 -0.00230 2.07897 R37 2.65409 0.00036 0.00075 -0.00188 -0.00113 2.65296 R38 2.06855 -0.00069 -0.00008 -0.00209 -0.00218 2.06638 R39 2.71110 0.00126 0.00045 0.00170 0.00215 2.71325 R40 1.83530 -0.00022 -0.00002 -0.00003 -0.00005 1.83526 R41 1.84454 -0.00038 -0.00007 -0.00017 -0.00024 1.84430 R42 2.51261 -0.00206 0.00059 -0.00559 -0.00501 2.50760 R43 2.29358 -0.00220 -0.00023 -0.00226 -0.00249 2.29109 R44 1.86115 0.00017 0.00011 -0.00057 -0.00046 1.86069 R45 2.90269 0.00383 0.00116 0.00506 0.00620 2.90889 R46 2.07591 -0.00062 -0.00007 -0.00199 -0.00205 2.07386 R47 2.69533 0.00000 0.00000 -0.00018 -0.00016 2.69517 R48 2.86426 0.00045 0.00061 0.00082 0.00143 2.86569 R49 2.92285 -0.00054 -0.00096 0.00160 0.00067 2.92352 R50 2.07059 -0.00108 0.00000 -0.00351 -0.00352 2.06707 R51 2.68683 0.00060 -0.00044 0.00157 0.00118 2.68802 R52 2.65573 0.00054 0.00034 -0.00126 -0.00092 2.65481 R53 2.89750 -0.00079 0.00009 -0.00396 -0.00389 2.89362 R54 2.07942 -0.00086 -0.00010 -0.00270 -0.00280 2.07662 R55 2.67580 0.00054 0.00018 0.00045 0.00063 2.67643 R56 2.98574 -0.00180 0.00090 -0.00422 -0.00338 2.98236 R57 2.08619 -0.00170 -0.00051 -0.00296 -0.00347 2.08272 R58 2.64975 0.00099 0.00106 -0.00283 -0.00177 2.64799 R59 2.06039 -0.00030 0.00007 -0.00159 -0.00151 2.05888 R60 2.70492 0.00109 -0.00035 0.00264 0.00229 2.70722 R61 1.84333 0.00002 0.00018 -0.00086 -0.00068 1.84265 R62 1.85152 -0.00318 -0.00087 -0.00190 -0.00278 1.84874 R63 2.51513 0.00067 0.00038 -0.00117 -0.00079 2.51434 R64 2.30463 -0.00348 -0.00012 -0.00351 -0.00363 2.30101 R65 2.72960 0.00028 -0.00011 0.00078 0.00066 2.73026 R66 2.05933 -0.00041 0.00004 -0.00165 -0.00162 2.05771 R67 2.06515 -0.00034 0.00007 -0.00149 -0.00142 2.06373 R68 2.06442 -0.00021 -0.00001 -0.00068 -0.00069 2.06373 R69 2.93743 0.00045 -0.00012 0.00127 0.00114 2.93857 R70 2.06986 -0.00102 -0.00018 -0.00291 -0.00309 2.06676 R71 2.67633 -0.00032 0.00072 -0.00298 -0.00226 2.67407 R72 2.90171 -0.00013 0.00029 -0.00121 -0.00092 2.90079 R73 2.92674 0.00101 0.00004 0.00308 0.00312 2.92986 R74 2.06624 -0.00088 -0.00010 -0.00262 -0.00272 2.06352 R75 2.73687 -0.00046 -0.00030 0.00017 -0.00013 2.73674 R76 2.60295 -0.00019 0.00015 -0.00143 -0.00128 2.60167 R77 2.91217 -0.00073 0.00043 -0.00458 -0.00414 2.90803 R78 2.08022 -0.00109 -0.00029 -0.00215 -0.00244 2.07777 R79 2.69182 0.00049 0.00003 0.00103 0.00105 2.69287 R80 2.89398 0.00193 0.00044 0.00198 0.00241 2.89640 R81 2.07375 -0.00081 -0.00007 -0.00278 -0.00285 2.07090 R82 2.67183 0.00004 0.00055 -0.00157 -0.00102 2.67081 R83 2.07621 -0.00061 -0.00007 -0.00192 -0.00199 2.07421 R84 1.84087 0.00055 -0.00006 0.00131 0.00125 1.84212 R85 1.83448 0.00005 0.00000 0.00018 0.00017 1.83466 R86 1.84949 0.00026 0.00006 0.00028 0.00033 1.84983 R87 2.54360 0.00025 -0.00019 0.00039 0.00019 2.54379 R88 2.29573 -0.00285 0.00009 -0.00368 -0.00358 2.29215 R89 2.72265 0.00002 0.00007 0.00007 0.00014 2.72279 R90 2.06512 -0.00026 0.00002 -0.00113 -0.00111 2.06401 R91 2.06055 -0.00038 -0.00001 -0.00143 -0.00144 2.05911 R92 2.06673 -0.00029 0.00002 -0.00125 -0.00123 2.06551 A1 2.15674 -0.00057 0.00028 -0.00277 -0.00249 2.15424 A2 2.12928 0.00001 -0.00040 0.00080 0.00040 2.12968 A3 1.99700 0.00055 0.00013 0.00191 0.00204 1.99904 A4 1.91125 0.00065 0.00012 0.00229 0.00241 1.91366 A5 1.89845 -0.00081 0.00192 -0.00682 -0.00488 1.89357 A6 1.94721 -0.00052 -0.00122 0.00415 0.00293 1.95014 A7 1.88890 -0.00019 0.00063 -0.00269 -0.00205 1.88685 A8 1.96984 -0.00085 -0.00134 -0.00485 -0.00618 1.96366 A9 1.84510 0.00173 0.00006 0.00760 0.00765 1.85275 A10 1.87535 0.00031 0.00252 -0.00669 -0.00413 1.87123 A11 1.88961 -0.00007 -0.00148 0.00444 0.00293 1.89253 A12 1.95854 0.00017 -0.00044 0.00501 0.00457 1.96311 A13 1.92094 -0.00039 -0.00139 -0.00060 -0.00201 1.91893 A14 1.95551 -0.00005 0.00007 0.00072 0.00078 1.95629 A15 1.86320 0.00001 0.00056 -0.00263 -0.00207 1.86113 A16 1.92892 0.00019 0.00105 -0.00312 -0.00206 1.92686 A17 1.86886 0.00012 -0.00128 0.00593 0.00463 1.87350 A18 1.94934 -0.00014 0.00063 -0.00357 -0.00295 1.94640 A19 1.90520 -0.00007 -0.00053 0.00227 0.00172 1.90692 A20 1.87240 -0.00014 -0.00006 -0.00108 -0.00115 1.87125 A21 1.93937 0.00004 0.00020 -0.00039 -0.00018 1.93919 A22 2.12492 0.00031 0.00031 0.00068 0.00100 2.12591 A23 2.06503 -0.00011 0.00016 -0.00177 -0.00161 2.06342 A24 2.09318 -0.00020 -0.00046 0.00104 0.00057 2.09375 A25 2.00939 0.00062 0.00138 -0.00327 -0.00188 2.00750 A26 2.04640 0.00234 0.00172 -0.00100 0.00072 2.04712 A27 1.88212 -0.00022 0.00016 -0.00262 -0.00246 1.87966 A28 1.88300 -0.00005 -0.00026 0.00071 0.00045 1.88345 A29 1.94650 0.00025 -0.00004 0.00208 0.00203 1.94853 A30 2.16141 -0.00023 -0.00030 -0.00049 -0.00081 2.16060 A31 2.17526 -0.00002 0.00035 -0.00154 -0.00121 2.17405 A32 2.01527 0.00010 -0.00014 0.00023 0.00009 2.01536 A33 1.92563 0.00004 0.00010 -0.00021 -0.00011 1.92552 A34 1.92472 0.00001 0.00012 -0.00053 -0.00042 1.92430 A35 1.83454 0.00050 0.00027 0.00270 0.00297 1.83751 A36 1.90620 -0.00017 -0.00021 -0.00067 -0.00089 1.90531 A37 1.93674 -0.00017 -0.00014 -0.00051 -0.00065 1.93609 A38 1.93537 -0.00019 -0.00011 -0.00068 -0.00079 1.93458 A39 1.88856 -0.00008 -0.00034 -0.00179 -0.00214 1.88642 A40 1.97419 -0.00015 0.00017 -0.00035 -0.00022 1.97398 A41 1.92624 -0.00089 0.00221 -0.00554 -0.00334 1.92290 A42 1.83668 -0.00049 -0.00003 -0.00345 -0.00348 1.83320 A43 1.85867 -0.00009 0.00052 -0.00451 -0.00399 1.85468 A44 1.97168 0.00165 -0.00257 0.01477 0.01222 1.98389 A45 1.88732 0.00070 -0.00028 0.00144 0.00116 1.88848 A46 1.91256 -0.00043 -0.00124 0.00188 0.00059 1.91315 A47 1.98588 -0.00515 0.00255 -0.01080 -0.00825 1.97763 A48 1.89796 0.00040 0.00196 0.00244 0.00441 1.90237 A49 1.83868 0.00172 -0.00138 0.00719 0.00581 1.84449 A50 1.93773 0.00299 -0.00151 -0.00138 -0.00291 1.93482 A51 1.93589 0.00090 0.00116 -0.00018 0.00093 1.93682 A52 1.88466 0.00013 0.00030 -0.00159 -0.00128 1.88338 A53 1.97723 -0.00190 -0.00081 0.00222 0.00143 1.97866 A54 1.90864 -0.00075 -0.00154 0.00013 -0.00139 1.90726 A55 1.92667 0.00155 0.00070 -0.00024 0.00047 1.92714 A56 1.82623 -0.00002 0.00004 -0.00044 -0.00041 1.82582 A57 1.92256 -0.00050 0.00109 -0.00583 -0.00485 1.91771 A58 1.86924 -0.00008 -0.00057 -0.00515 -0.00573 1.86350 A59 1.97712 0.00006 0.00030 0.00475 0.00505 1.98217 A60 1.85757 -0.00003 0.00176 -0.00702 -0.00528 1.85229 A61 1.98531 0.00102 -0.00180 0.01352 0.01174 1.99705 A62 1.84239 -0.00054 -0.00071 -0.00210 -0.00278 1.83960 A63 1.91065 -0.00235 0.00070 -0.01676 -0.01602 1.89462 A64 1.90216 0.00277 -0.00093 0.01543 0.01443 1.91660 A65 1.91079 0.00003 0.00000 0.00450 0.00437 1.91516 A66 1.90972 -0.00041 0.00018 -0.00470 -0.00449 1.90523 A67 1.90763 0.00021 0.00068 -0.00340 -0.00271 1.90492 A68 1.92283 -0.00027 -0.00063 0.00478 0.00410 1.92693 A69 1.98316 0.00014 0.00262 -0.00412 -0.00151 1.98166 A70 2.11931 0.00302 0.00150 0.00708 0.00858 2.12789 A71 1.89804 -0.00085 -0.00013 -0.00268 -0.00282 1.89523 A72 1.91139 0.00023 -0.00048 0.00172 0.00124 1.91262 A73 2.04246 0.00020 -0.00223 0.00706 0.00448 2.04694 A74 2.09785 0.00005 0.00191 -0.00478 -0.00322 2.09463 A75 2.14194 -0.00023 0.00035 -0.00033 -0.00033 2.14161 A76 1.97467 -0.00193 -0.00208 -0.00457 -0.00665 1.96803 A77 1.87683 -0.00016 0.00031 0.00377 0.00407 1.88091 A78 1.92221 -0.00122 -0.00124 0.00469 0.00330 1.92551 A79 1.94290 0.00455 0.00175 0.00467 0.00653 1.94943 A80 1.92278 0.00037 0.00050 -0.00644 -0.00592 1.91685 A81 1.86654 -0.00146 -0.00034 -0.00390 -0.00429 1.86225 A82 1.93107 -0.00202 -0.00090 -0.00303 -0.00391 1.92716 A83 1.93669 0.00049 -0.00010 0.00044 0.00036 1.93705 A84 1.97422 -0.00012 0.00053 -0.00401 -0.00359 1.97063 A85 1.85118 -0.00159 -0.00012 -0.00066 -0.00076 1.85042 A86 1.83373 -0.00042 0.00004 -0.00235 -0.00232 1.83142 A87 1.94339 -0.00041 -0.00071 -0.00485 -0.00558 1.93782 A88 1.92678 0.00212 0.00034 0.01145 0.01187 1.93866 A89 1.93056 0.00021 0.00143 -0.00815 -0.00685 1.92371 A90 1.87635 -0.00031 -0.00067 -0.00130 -0.00193 1.87442 A91 1.95693 -0.00018 -0.00066 0.00408 0.00345 1.96038 A92 1.87685 -0.00015 -0.00078 0.00306 0.00233 1.87918 A93 1.88456 0.00025 0.00061 -0.00074 -0.00012 1.88444 A94 1.93735 0.00019 0.00007 0.00297 0.00302 1.94037 A95 1.94436 0.00113 0.00168 -0.00704 -0.00565 1.93871 A96 1.86219 -0.00039 -0.00127 0.00391 0.00272 1.86491 A97 1.84251 0.00118 -0.00027 0.00295 0.00278 1.84529 A98 1.88661 0.00017 -0.00035 0.00154 0.00127 1.88789 A99 1.97529 -0.00182 0.00050 -0.00289 -0.00232 1.97297 A100 1.95012 -0.00017 -0.00037 0.00178 0.00135 1.95147 A101 1.86867 0.00258 -0.00085 0.00638 0.00562 1.87429 A102 1.94968 -0.00342 0.00135 -0.00689 -0.00544 1.94424 A103 1.91660 0.00091 -0.00050 0.00423 0.00364 1.92024 A104 1.90945 0.00017 -0.00057 -0.00073 -0.00160 1.90785 A105 1.88631 0.00052 0.00072 0.00156 0.00234 1.88865 A106 1.93102 -0.00054 -0.00017 -0.00398 -0.00407 1.92695 A107 1.98226 0.00103 0.00096 -0.00258 -0.00166 1.98059 A108 2.08130 0.00107 0.00141 -0.00337 -0.00195 2.07935 A109 1.87252 0.00029 0.00032 -0.00196 -0.00164 1.87088 A110 1.85474 -0.00267 0.00026 -0.01439 -0.01413 1.84060 A111 1.98773 -0.00024 -0.00055 0.00387 0.00280 1.99053 A112 2.13164 -0.00001 -0.00049 0.00243 0.00143 2.13307 A113 2.16093 0.00030 0.00128 -0.00232 -0.00155 2.15939 A114 2.02204 -0.00003 0.00062 -0.00460 -0.00399 2.01806 A115 1.83229 0.00048 0.00018 0.00283 0.00300 1.83530 A116 1.92191 -0.00003 0.00023 -0.00089 -0.00067 1.92124 A117 1.92196 0.00022 0.00061 -0.00232 -0.00172 1.92024 A118 1.93913 -0.00019 -0.00044 0.00074 0.00030 1.93943 A119 1.93868 -0.00034 -0.00047 0.00028 -0.00018 1.93849 A120 1.90893 -0.00011 -0.00008 -0.00058 -0.00067 1.90826 A121 1.88059 0.00031 -0.00003 -0.00248 -0.00252 1.87807 A122 1.97588 0.00033 -0.00019 0.00427 0.00407 1.97995 A123 1.93516 -0.00168 0.00133 -0.01115 -0.00981 1.92535 A124 1.84809 -0.00066 -0.00074 -0.00001 -0.00075 1.84734 A125 1.88401 0.00033 -0.00034 0.00363 0.00325 1.88726 A126 1.93494 0.00140 -0.00015 0.00609 0.00597 1.94091 A127 1.93172 0.00004 0.00025 -0.00018 0.00007 1.93179 A128 1.90288 -0.00014 0.00012 0.00193 0.00205 1.90493 A129 1.95821 0.00052 -0.00003 0.00199 0.00197 1.96018 A130 1.89220 0.00007 0.00027 -0.00409 -0.00382 1.88837 A131 1.88285 -0.00004 -0.00080 0.00318 0.00237 1.88523 A132 1.89453 -0.00047 0.00020 -0.00314 -0.00293 1.89160 A133 1.94770 -0.00015 0.00026 0.00021 0.00046 1.94816 A134 1.89653 0.00023 -0.00040 0.00284 0.00243 1.89896 A135 1.87978 0.00039 0.00000 0.00349 0.00350 1.88329 A136 1.90633 -0.00018 -0.00075 -0.00025 -0.00100 1.90533 A137 1.91650 -0.00023 0.00026 -0.00380 -0.00354 1.91296 A138 1.91670 -0.00005 0.00066 -0.00246 -0.00181 1.91489 A139 1.92121 0.00081 0.00049 0.00348 0.00395 1.92515 A140 1.86537 -0.00004 0.00001 -0.00486 -0.00485 1.86051 A141 1.95227 -0.00158 -0.00078 -0.00152 -0.00235 1.94992 A142 1.87031 -0.00086 0.00089 -0.00912 -0.00822 1.86209 A143 2.00720 0.00124 -0.00113 0.01018 0.00906 2.01626 A144 1.83826 0.00034 0.00068 0.00002 0.00071 1.83897 A145 1.89182 -0.00167 0.00172 -0.01386 -0.01219 1.87963 A146 1.94115 0.00299 -0.00222 0.02515 0.02296 1.96411 A147 1.91129 -0.00097 0.00002 -0.00890 -0.00898 1.90231 A148 1.87618 -0.00084 0.00094 -0.00213 -0.00118 1.87500 A149 1.91547 0.00065 -0.00005 -0.00099 -0.00108 1.91439 A150 1.92725 -0.00019 -0.00035 0.00042 0.00008 1.92733 A151 2.00707 0.00083 0.00025 0.00133 0.00154 2.00861 A152 1.85779 0.00040 0.00023 0.00167 0.00190 1.85968 A153 1.86547 -0.00035 -0.00055 0.00037 -0.00018 1.86529 A154 1.89996 -0.00168 -0.00004 -0.00825 -0.00828 1.89167 A155 1.92687 0.00001 0.00023 0.00060 0.00041 1.92727 A156 2.19450 -0.00006 0.00027 -0.00208 -0.00223 2.19227 A157 2.16075 0.00011 -0.00035 0.00363 0.00286 2.16361 A158 2.02028 -0.00041 0.00009 -0.00230 -0.00221 2.01806 A159 1.92376 0.00014 0.00010 -0.00012 -0.00002 1.92374 A160 1.83751 0.00068 0.00026 0.00334 0.00359 1.84110 A161 1.92779 0.00000 -0.00001 -0.00015 -0.00016 1.92763 A162 1.93585 -0.00034 -0.00012 -0.00116 -0.00128 1.93457 A163 1.90563 -0.00023 -0.00008 -0.00126 -0.00135 1.90429 A164 1.93277 -0.00023 -0.00014 -0.00050 -0.00065 1.93213 D1 -0.02239 0.00009 -0.00255 0.01453 0.01197 -0.01042 D2 3.10672 0.00010 -0.00197 0.01066 0.00869 3.11541 D3 3.09796 0.00006 -0.00155 0.01077 0.00921 3.10717 D4 -0.05611 0.00006 -0.00098 0.00691 0.00593 -0.05019 D5 -0.31345 -0.00047 0.00245 -0.01452 -0.01208 -0.32552 D6 2.84793 -0.00043 0.00153 -0.01101 -0.00949 2.83844 D7 -3.12838 -0.00021 0.00387 -0.02521 -0.02135 3.13346 D8 0.00720 -0.00002 0.00385 -0.01669 -0.01283 -0.00563 D9 -0.00623 -0.00025 0.00478 -0.02871 -0.02393 -0.03015 D10 3.12936 -0.00006 0.00476 -0.02018 -0.01542 3.11394 D11 0.92862 0.00003 0.00859 -0.02353 -0.01494 0.91367 D12 -1.14559 0.00036 0.00967 -0.02154 -0.01187 -1.15746 D13 3.08576 0.00029 0.01017 -0.02406 -0.01389 3.07188 D14 -1.13245 0.00036 0.00662 -0.01763 -0.01101 -1.14346 D15 3.07653 0.00069 0.00770 -0.01564 -0.00794 3.06859 D16 1.02470 0.00062 0.00820 -0.01815 -0.00996 1.01474 D17 3.12212 -0.00095 0.00609 -0.02513 -0.01904 3.10309 D18 1.04792 -0.00063 0.00717 -0.02313 -0.01597 1.03195 D19 -1.00391 -0.00070 0.00767 -0.02565 -0.01798 -1.02190 D20 0.89667 -0.00002 -0.00466 0.01599 0.01135 0.90802 D21 -1.17847 -0.00024 -0.00627 0.01863 0.01236 -1.16611 D22 2.98987 -0.00010 -0.00506 0.02155 0.01648 3.00636 D23 -2.71795 0.00036 0.00719 -0.00846 -0.00124 -2.71918 D24 -0.55719 0.00017 0.00543 -0.00590 -0.00047 -0.55766 D25 1.50434 0.00056 0.00551 -0.00703 -0.00155 1.50279 D26 0.79608 0.00009 -0.00619 0.01698 0.01080 0.80688 D27 2.86933 0.00018 -0.00702 0.02151 0.01449 2.88382 D28 -1.28703 0.00023 -0.00723 0.02276 0.01552 -1.27151 D29 2.85003 -0.00003 -0.00728 0.01810 0.01083 2.86086 D30 -1.35990 0.00006 -0.00811 0.02263 0.01452 -1.34538 D31 0.76692 0.00011 -0.00833 0.02388 0.01555 0.78247 D32 -1.36292 -0.00030 -0.00746 0.01487 0.00742 -1.35550 D33 0.71033 -0.00021 -0.00828 0.01939 0.01111 0.72144 D34 2.83715 -0.00016 -0.00850 0.02065 0.01214 2.84929 D35 -0.80241 -0.00003 -0.00176 0.00944 0.00766 -0.79475 D36 1.30919 0.00045 0.00125 0.00488 0.00615 1.31534 D37 -2.86991 -0.00005 -0.00005 0.00286 0.00281 -2.86710 D38 -0.24801 0.00008 0.00445 -0.01567 -0.01123 -0.25924 D39 2.90626 0.00008 0.00386 -0.01172 -0.00787 2.89839 D40 -2.29905 -0.00013 0.00572 -0.02242 -0.01671 -2.31575 D41 0.85523 -0.00014 0.00513 -0.01848 -0.01335 0.84188 D42 1.88102 -0.00007 0.00582 -0.02261 -0.01679 1.86423 D43 -1.24789 -0.00007 0.00523 -0.01866 -0.01343 -1.26132 D44 -1.17906 -0.00008 0.00249 -0.01277 -0.01026 -1.18933 D45 2.98790 -0.00014 0.00085 -0.00604 -0.00520 2.98269 D46 0.90660 0.00001 0.00142 -0.00791 -0.00649 0.90011 D47 2.29276 -0.00109 -0.01179 0.00779 -0.00396 2.28880 D48 -1.90228 -0.00132 -0.01172 0.00137 -0.01044 -1.91272 D49 0.20194 0.00007 -0.01306 0.01943 0.00641 0.20835 D50 -3.13572 0.00010 -0.00016 0.00442 0.00426 -3.13146 D51 0.01194 -0.00009 -0.00014 -0.00419 -0.00433 0.00761 D52 -1.06408 0.00008 0.00006 -0.00012 -0.00006 -1.06413 D53 1.04320 -0.00010 -0.00007 -0.00144 -0.00151 1.04169 D54 3.13010 -0.00003 0.00002 -0.00097 -0.00095 3.12915 D55 -2.76399 0.00101 -0.00222 0.00301 0.00078 -2.76321 D56 1.43570 -0.00071 -0.00161 -0.00287 -0.00451 1.43120 D57 -0.67124 -0.00025 -0.00137 -0.00374 -0.00510 -0.67634 D58 1.49154 0.00175 -0.00206 0.00860 0.00654 1.49808 D59 -0.59196 0.00003 -0.00145 0.00272 0.00125 -0.59070 D60 -2.69889 0.00049 -0.00121 0.00185 0.00065 -2.69824 D61 -0.73659 0.00037 -0.00056 -0.00647 -0.00702 -0.74362 D62 -2.82009 -0.00135 0.00005 -0.01236 -0.01231 -2.83240 D63 1.35616 -0.00089 0.00029 -0.01322 -0.01291 1.34325 D64 -0.52473 -0.00030 0.00307 -0.01038 -0.00732 -0.53206 D65 -2.58292 0.00019 0.00342 -0.00586 -0.00245 -2.58536 D66 1.67942 -0.00025 0.00409 -0.00586 -0.00175 1.67767 D67 2.43254 -0.00012 0.00734 -0.09549 -0.08813 2.34441 D68 -0.75425 0.00046 0.00821 -0.04831 -0.04011 -0.79436 D69 -1.80467 -0.00074 0.00842 -0.10309 -0.09465 -1.89932 D70 1.29172 -0.00016 0.00929 -0.05591 -0.04663 1.24509 D71 0.20303 -0.00051 0.00735 -0.10224 -0.09488 0.10814 D72 -2.98377 0.00007 0.00822 -0.05506 -0.04686 -3.03063 D73 1.42912 0.00031 0.00006 0.02464 0.02470 1.45382 D74 -0.66197 0.00062 0.00107 0.02558 0.02665 -0.63532 D75 -2.67605 0.00163 0.00128 0.02587 0.02716 -2.64889 D76 -0.63713 -0.00033 -0.00143 0.01980 0.01839 -0.61874 D77 -2.72822 -0.00002 -0.00043 0.02074 0.02033 -2.70789 D78 1.54089 0.00098 -0.00021 0.02104 0.02084 1.56173 D79 -2.81794 -0.00013 -0.00033 0.02815 0.02781 -2.79013 D80 1.37416 0.00018 0.00067 0.02909 0.02976 1.40391 D81 -0.63992 0.00119 0.00088 0.02939 0.03027 -0.60965 D82 1.18597 0.00039 -0.00217 -0.00107 -0.00325 1.18272 D83 -0.87366 -0.00043 -0.00226 -0.00531 -0.00758 -0.88124 D84 -2.88882 -0.00442 -0.00089 -0.01466 -0.01556 -2.90438 D85 1.65702 0.00044 -0.00721 0.04251 0.03532 1.69234 D86 -2.56189 -0.00043 -0.00705 0.04300 0.03594 -2.52595 D87 -0.51027 0.00256 -0.00628 0.04934 0.04304 -0.46724 D88 -0.43045 0.00009 0.00439 -0.02885 -0.02447 -0.45492 D89 1.58279 -0.00024 0.00673 -0.04300 -0.03626 1.54653 D90 -2.67633 -0.00092 0.00567 -0.04618 -0.04050 -2.71683 D91 1.64625 0.00033 0.00449 -0.03084 -0.02635 1.61990 D92 -2.62369 -0.00001 0.00683 -0.04498 -0.03815 -2.66183 D93 -0.59962 -0.00068 0.00578 -0.04816 -0.04238 -0.64200 D94 -2.63677 0.00074 0.00405 -0.03143 -0.02738 -2.66415 D95 -0.62353 0.00040 0.00639 -0.04558 -0.03917 -0.66270 D96 1.40054 -0.00027 0.00534 -0.04875 -0.04341 1.35713 D97 -1.23058 -0.00071 -0.00047 -0.00776 -0.00821 -1.23879 D98 0.95242 0.00027 0.00100 -0.00651 -0.00552 0.94689 D99 3.00407 0.00013 -0.00044 -0.00671 -0.00715 2.99692 D100 -1.02862 0.00109 -0.00334 0.03176 0.02845 -1.00017 D101 1.06010 -0.00034 -0.00295 0.01786 0.01489 1.07498 D102 -3.12543 -0.00051 -0.00239 0.01367 0.01125 -3.11418 D103 -3.04921 0.00146 -0.00422 0.04464 0.04046 -3.00876 D104 -0.96049 0.00003 -0.00383 0.03073 0.02689 -0.93360 D105 1.13717 -0.00015 -0.00326 0.02655 0.02326 1.16042 D106 1.21278 0.00158 -0.00348 0.04432 0.04088 1.25366 D107 -2.98169 0.00014 -0.00309 0.03042 0.02732 -2.95437 D108 -0.88403 -0.00003 -0.00253 0.02623 0.02368 -0.86034 D109 1.44607 -0.00005 -0.00021 -0.00260 -0.00279 1.44328 D110 -0.76712 -0.00028 -0.00044 -0.01032 -0.01078 -0.77791 D111 -2.79722 -0.00045 -0.00119 -0.00763 -0.00881 -2.80603 D112 2.26644 0.00577 0.00450 0.01756 0.02220 2.28864 D113 -1.92665 0.00562 0.00403 0.01671 0.02063 -1.90602 D114 0.22256 0.00322 0.00439 0.00988 0.01426 0.23682 D115 -0.00956 0.00044 -0.00427 0.02686 0.02262 0.01305 D116 -3.10472 -0.00017 -0.00520 -0.02150 -0.02673 -3.13144 D117 -2.85331 -0.00196 -0.00584 0.03728 0.03139 -2.82192 D118 1.31415 0.00052 -0.00663 0.04218 0.03551 1.34966 D119 -0.78961 0.00076 -0.00652 0.04648 0.03997 -0.74964 D120 1.33440 -0.00160 -0.00591 0.04008 0.03418 1.36858 D121 -0.78132 0.00088 -0.00670 0.04498 0.03830 -0.74302 D122 -2.88508 0.00112 -0.00659 0.04929 0.04276 -2.84232 D123 -0.81415 -0.00131 -0.00509 0.03740 0.03228 -0.78187 D124 -2.92987 0.00117 -0.00588 0.04231 0.03640 -2.89347 D125 1.24955 0.00141 -0.00577 0.04661 0.04086 1.29041 D126 1.22588 -0.00123 0.00000 -0.00059 -0.00073 1.22515 D127 -0.84159 -0.00051 0.00008 -0.00416 -0.00411 -0.84570 D128 -2.90184 0.00231 0.00075 0.00652 0.00717 -2.89467 D129 2.34483 -0.00117 -0.00635 -0.01950 -0.02591 2.31892 D130 -0.87536 -0.00041 -0.00230 0.03459 0.03227 -0.84308 D131 -1.89294 0.00024 -0.00523 -0.01474 -0.02002 -1.91295 D132 1.17006 0.00100 -0.00118 0.03934 0.03816 1.20822 D133 0.20135 -0.00137 -0.00534 -0.02664 -0.03194 0.16941 D134 -3.01883 -0.00060 -0.00129 0.02745 0.02624 -2.99260 D135 1.44337 -0.00011 -0.00009 -0.00132 -0.00137 1.44200 D136 -0.60113 0.00014 0.00045 0.00023 0.00068 -0.60044 D137 -2.73514 0.00023 0.00123 -0.00516 -0.00395 -2.73909 D138 -0.61239 0.00017 -0.00042 0.00401 0.00368 -0.60871 D139 -2.65689 0.00042 0.00012 0.00556 0.00573 -2.65116 D140 1.49228 0.00051 0.00090 0.00017 0.00109 1.49338 D141 -2.72682 -0.00132 -0.00108 -0.00736 -0.00838 -2.73521 D142 1.51186 -0.00107 -0.00054 -0.00580 -0.00633 1.50553 D143 -0.62215 -0.00098 0.00024 -0.01120 -0.01097 -0.63312 D144 -0.46747 -0.00024 0.00318 -0.02261 -0.01941 -0.48688 D145 -2.58248 -0.00049 0.00297 -0.01930 -0.01629 -2.59877 D146 1.60366 -0.00087 0.00361 -0.01818 -0.01455 1.58911 D147 -2.62076 -0.00023 0.00561 -0.03175 -0.02618 -2.64694 D148 -0.51210 -0.00087 0.00501 -0.03439 -0.02937 -0.54146 D149 1.51771 -0.00032 0.00484 -0.03315 -0.02829 1.48942 D150 0.96383 -0.00028 -0.00677 0.04207 0.03527 0.99910 D151 3.01921 0.00031 -0.00704 0.04244 0.03536 3.05457 D152 -1.18695 0.00051 -0.00820 0.04785 0.03963 -1.14732 D153 3.00802 -0.00063 -0.00724 0.03783 0.03057 3.03859 D154 -1.21978 -0.00004 -0.00752 0.03819 0.03065 -1.18913 D155 0.85724 0.00016 -0.00868 0.04360 0.03493 0.89217 D156 -1.18344 -0.00035 -0.00726 0.04264 0.03539 -1.14805 D157 0.87195 0.00024 -0.00753 0.04301 0.03547 0.90742 D158 2.94897 0.00044 -0.00870 0.04842 0.03975 2.98872 D159 0.94781 -0.00074 0.00708 -0.04431 -0.03717 0.91064 D160 3.07892 -0.00043 0.00886 -0.05244 -0.04364 3.03528 D161 -1.15111 -0.00035 0.00833 -0.04749 -0.03917 -1.19028 D162 -2.33370 -0.00096 0.01053 -0.06512 -0.05457 -2.38828 D163 -0.26779 0.00024 0.00993 -0.06191 -0.05197 -0.31976 D164 1.80848 0.00066 0.01035 -0.06288 -0.05256 1.75592 D165 1.90890 -0.00122 0.01133 -0.06682 -0.05545 1.85344 D166 -2.30837 -0.00003 0.01073 -0.06362 -0.05285 -2.36122 D167 -0.23210 0.00039 0.01115 -0.06458 -0.05344 -0.28555 D168 -0.26069 0.00012 0.01172 -0.06826 -0.05653 -0.31723 D169 1.80522 0.00132 0.01112 -0.06505 -0.05393 1.75129 D170 -2.40169 0.00173 0.01154 -0.06602 -0.05452 -2.45621 D171 -3.06316 0.00023 -0.00527 0.01522 0.00982 -3.05333 D172 1.08903 -0.00089 -0.00747 0.02368 0.01632 1.10536 D173 -1.04553 0.00036 -0.00710 0.02245 0.01535 -1.03018 D174 2.68990 -0.00105 -0.02334 0.05117 0.02792 2.71782 D175 -1.53434 -0.00136 -0.02245 0.05469 0.03222 -1.50212 D176 0.60060 -0.00028 -0.02433 0.06586 0.04145 0.64205 D177 3.10006 0.00054 0.00193 0.03520 0.03708 3.13714 D178 0.03857 -0.00023 -0.00213 -0.02018 -0.02226 0.01632 D179 3.12302 -0.00008 -0.00059 -0.00385 -0.00444 3.11857 D180 -1.07156 -0.00005 -0.00089 -0.00181 -0.00271 -1.07427 D181 1.03492 -0.00007 -0.00046 -0.00461 -0.00506 1.02986 D182 -2.62744 0.00149 -0.00235 0.03397 0.03159 -2.59585 D183 1.55585 -0.00066 -0.00120 0.01293 0.01172 1.56757 D184 -0.54076 -0.00030 -0.00131 0.01426 0.01294 -0.52782 D185 1.61818 0.00192 -0.00131 0.03313 0.03180 1.64998 D186 -0.48172 -0.00023 -0.00016 0.01208 0.01193 -0.46978 D187 -2.57833 0.00013 -0.00027 0.01341 0.01315 -2.56518 D188 -0.56924 0.00113 -0.00202 0.03058 0.02854 -0.54070 D189 -2.66914 -0.00102 -0.00088 0.00953 0.00867 -2.66046 D190 1.51744 -0.00066 -0.00099 0.01086 0.00989 1.52733 D191 -0.64346 0.00078 0.00084 -0.00580 -0.00497 -0.64843 D192 -2.70007 0.00065 0.00146 -0.00511 -0.00365 -2.70372 D193 1.54408 -0.00009 0.00235 -0.01252 -0.01016 1.53391 D194 -1.68010 -0.00008 -0.01375 0.05143 0.03769 -1.64241 D195 1.41314 0.00134 -0.00564 0.10011 0.09443 1.50756 D196 0.37601 -0.00046 -0.01325 0.04428 0.03105 0.40707 D197 -2.81393 0.00096 -0.00513 0.09296 0.08779 -2.72615 D198 2.39284 -0.00031 -0.01440 0.04966 0.03531 2.42815 D199 -0.79711 0.00112 -0.00629 0.09834 0.09204 -0.70507 D200 1.63850 -0.00015 -0.00165 0.01029 0.00864 1.64715 D201 -0.46455 0.00001 -0.00061 0.00860 0.00799 -0.45656 D202 -2.53997 -0.00027 -0.00118 0.00800 0.00682 -2.53314 D203 -0.44132 -0.00017 -0.00220 0.01422 0.01202 -0.42930 D204 -2.54438 -0.00001 -0.00117 0.01253 0.01137 -2.53301 D205 1.66339 -0.00030 -0.00173 0.01193 0.01020 1.67359 D206 -2.54051 0.00018 -0.00251 0.01558 0.01306 -2.52744 D207 1.63962 0.00035 -0.00148 0.01389 0.01241 1.65204 D208 -0.43579 0.00006 -0.00204 0.01329 0.01124 -0.42455 D209 1.14811 -0.00025 0.00037 -0.00821 -0.00786 1.14025 D210 -0.95616 -0.00026 -0.00017 -0.00669 -0.00686 -0.96302 D211 -2.99712 0.00000 0.00052 -0.00653 -0.00602 -3.00314 D212 0.61597 -0.00022 0.01300 -0.04823 -0.03524 0.58073 D213 2.74819 0.00013 0.01275 -0.04501 -0.03226 2.71593 D214 -1.48806 -0.00005 0.01274 -0.04980 -0.03706 -1.52512 D215 -0.62574 0.00047 0.00312 -0.01045 -0.00732 -0.63306 D216 1.39974 -0.00016 0.00444 -0.02214 -0.01770 1.38204 D217 -2.88000 -0.00060 0.00485 -0.02573 -0.02087 -2.90087 D218 1.47157 0.00054 0.00229 -0.00694 -0.00465 1.46691 D219 -2.78614 -0.00008 0.00360 -0.01863 -0.01504 -2.80118 D220 -0.78270 -0.00052 0.00401 -0.02222 -0.01820 -0.80090 D221 -2.70883 0.00023 0.00279 -0.01246 -0.00966 -2.71849 D222 -0.68335 -0.00040 0.00410 -0.02415 -0.02005 -0.70340 D223 1.32009 -0.00084 0.00452 -0.02774 -0.02321 1.29688 D224 -2.98670 0.00045 -0.00383 0.02636 0.02253 -2.96417 D225 -0.86248 0.00037 -0.00336 0.02652 0.02315 -0.83933 D226 1.23402 -0.00002 -0.00372 0.02230 0.01859 1.25261 D227 -0.96197 0.00049 -0.00329 -0.00014 -0.00345 -0.96542 D228 1.10641 -0.00035 -0.00191 -0.00395 -0.00586 1.10055 D229 -3.08765 -0.00018 -0.00160 -0.00620 -0.00784 -3.09549 D230 -2.98434 0.00059 -0.00406 0.00888 0.00482 -2.97952 D231 -0.91596 -0.00025 -0.00267 0.00507 0.00241 -0.91355 D232 1.17317 -0.00008 -0.00236 0.00282 0.00043 1.17359 D233 1.26215 0.00003 -0.00485 0.00912 0.00429 1.26644 D234 -2.95265 -0.00080 -0.00347 0.00531 0.00188 -2.95077 D235 -0.86353 -0.00063 -0.00316 0.00305 -0.00010 -0.86363 D236 1.23362 -0.00070 0.00230 -0.04291 -0.04061 1.19302 D237 -0.97469 -0.00148 0.00324 -0.05502 -0.05176 -1.02645 D238 -3.02954 -0.00133 0.00232 -0.04942 -0.04711 -3.07665 D239 3.11054 0.00051 0.00432 0.01510 0.01951 3.13005 D240 0.01618 -0.00088 -0.00360 -0.03226 -0.03594 -0.01976 D241 1.03333 -0.00006 -0.00062 0.00255 0.00194 1.03527 D242 3.12202 0.00001 -0.00055 0.00304 0.00249 3.12451 D243 -1.07401 0.00013 -0.00058 0.00431 0.00374 -1.07027 Item Value Threshold Converged? Maximum Force 0.005769 0.000450 NO RMS Force 0.001006 0.000300 NO Maximum Displacement 0.505953 0.001800 NO RMS Displacement 0.106424 0.001200 NO Predicted change in Energy=-1.564416D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:05:33 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.420130 -0.160640 -0.835851 2 6 0 5.544905 0.761789 0.316757 3 6 0 5.741066 2.039053 -0.492593 4 6 0 7.264196 2.307452 -0.563012 5 6 0 8.003484 1.044997 -0.913279 6 1 0 5.241214 2.859953 0.030018 7 1 0 7.429273 3.055796 -1.352859 8 1 0 9.040086 1.093577 -1.224207 9 1 0 6.076229 0.845816 1.273082 10 8 0 6.122789 -0.348585 -0.425775 11 8 0 4.209249 0.460587 0.479649 12 8 0 5.154887 1.960483 -1.777480 13 1 0 5.396028 1.100973 -2.159914 14 8 0 7.774314 2.761826 0.690323 15 1 0 7.411820 3.647910 0.857045 16 6 0 8.136681 -1.414763 -1.224080 17 8 0 7.362105 -2.501096 -1.055289 18 8 0 9.276664 -1.440056 -1.636657 19 6 0 7.976877 -3.758419 -1.392929 20 1 0 8.260551 -3.770960 -2.448176 21 1 0 8.866795 -3.920900 -0.780310 22 1 0 7.219759 -4.513320 -1.184531 23 6 0 2.673233 0.321270 2.344266 24 6 0 1.431797 -0.307736 0.389698 25 6 0 2.234388 -1.613690 0.136131 26 6 0 3.415568 -1.742656 1.134940 27 6 0 3.849459 -0.352106 1.611135 28 1 0 2.654836 -0.053522 3.374129 29 1 0 2.626259 -1.574653 -0.882665 30 1 0 3.025190 -2.261746 2.022897 31 1 0 4.699714 -0.431136 2.294157 32 1 0 1.943880 0.513982 -0.123876 33 8 0 1.396718 -0.029057 1.798687 34 8 0 0.139026 -0.340005 -0.143998 35 8 0 1.426282 -2.789635 0.166228 36 1 0 1.153028 -2.954093 1.083543 37 8 0 4.464239 -2.548045 0.663214 38 1 0 5.044737 -2.021697 0.081422 39 6 0 2.908363 1.842612 2.442292 40 8 0 1.887967 2.636302 2.142816 41 8 0 3.992509 2.268246 2.778987 42 6 0 -2.077353 0.395149 0.403014 43 6 0 -3.578399 -0.993911 -0.818208 44 6 0 -3.110181 -2.066448 0.193641 45 6 0 -1.580867 -2.095114 0.264780 46 6 0 -1.004174 -0.679044 0.655776 47 1 0 -2.801578 0.345174 1.226040 48 1 0 -3.444870 -3.042666 -0.183927 49 1 0 -1.311369 -2.807750 1.061150 50 1 0 -0.740479 -0.654862 1.712617 51 1 0 -3.550416 -1.381349 -1.840759 52 8 0 -2.737682 0.153319 -0.837789 53 8 0 -4.888962 -0.653521 -0.443778 54 8 0 -3.603926 -1.826230 1.499177 55 1 0 -4.569599 -1.712715 1.425774 56 8 0 -1.150220 -2.534116 -0.994322 57 1 0 -0.179520 -2.629935 -0.919114 58 6 0 -1.488169 1.792294 0.425267 59 8 0 -1.870625 2.558321 -0.593185 60 8 0 -0.749618 2.171229 1.316109 61 6 0 -1.333446 3.899505 -0.602484 62 1 0 -1.731023 4.359138 -1.506012 63 1 0 -1.658137 4.439630 0.289411 64 1 0 -0.242188 3.865046 -0.627091 65 6 0 -7.244902 -0.482841 -0.938843 66 6 0 -6.938087 1.401550 0.541799 67 6 0 -5.887889 2.084944 -0.371351 68 6 0 -5.697057 1.315629 -1.690378 69 6 0 -5.803599 -0.193707 -1.445948 70 1 0 -7.870719 -0.677813 -1.814333 71 1 0 -4.928118 2.128417 0.163318 72 1 0 -6.538083 1.589837 -2.337234 73 1 0 -5.621247 -0.746332 -2.376613 74 1 0 -6.452215 0.730926 1.253545 75 8 0 -7.839646 0.616817 -0.275959 76 8 0 -7.682250 2.313559 1.255863 77 1 0 -7.776518 3.100363 0.688146 78 8 0 -6.343207 3.406183 -0.650021 79 1 0 -5.767135 3.761875 -1.345859 80 8 0 -4.539424 1.740476 -2.380954 81 1 0 -3.753964 1.462503 -1.867143 82 6 0 -7.256959 -1.737198 -0.054100 83 8 0 -7.563346 -2.824983 -0.785457 84 8 0 -7.033905 -1.762834 1.137891 85 1 0 1.075822 2.136514 1.897589 86 6 0 -7.591410 -4.072531 -0.065144 87 1 0 -8.326428 -4.026321 0.741437 88 1 0 -7.869700 -4.826906 -0.800521 89 1 0 -6.607967 -4.290699 0.359040 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1242457 0.0230727 0.0211624 Leave Link 202 at Thu Mar 27 06:05:33 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7745.5283852653 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:05:33 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 718 718 720 720 727 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:05:35 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:05:36 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= -0.002887 0.000138 0.004188 Rot= 0.999998 -0.001742 0.000346 0.000235 Ang= -0.21 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.87758618231 Leave Link 401 at Thu Mar 27 06:05:41 2014, MaxMem= 1048576000 cpu: 43.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.94061700099 DIIS: error= 2.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94061700099 IErMin= 1 ErrMin= 2.46D-03 ErrMax= 2.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-02 BMatP= 2.17D-02 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.46D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.394 Goal= None Shift= 0.000 GapD= 1.394 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.92D-04 MaxDP=1.85D-02 OVMax= 2.78D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.92D-04 CP: 1.00D+00 E= -2856.97961704524 Delta-E= -0.039000044249 Rises=F Damp=F DIIS: error= 3.99D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97961704524 IErMin= 2 ErrMin= 3.99D-04 ErrMax= 3.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-04 BMatP= 2.17D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.99D-03 Coeff-Com: -0.494D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.492D-01 0.105D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=6.08D-05 MaxDP=5.82D-03 DE=-3.90D-02 OVMax= 5.99D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.77D-05 CP: 9.99D-01 1.07D+00 E= -2856.97941729019 Delta-E= 0.000199755048 Rises=F Damp=F DIIS: error= 8.15D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97961704524 IErMin= 2 ErrMin= 3.99D-04 ErrMax= 8.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-03 BMatP= 4.86D-04 IDIUse=3 WtCom= 2.59D-01 WtEn= 7.41D-01 Coeff-Com: -0.480D-01 0.663D+00 0.385D+00 Coeff-En: 0.000D+00 0.587D+00 0.413D+00 Coeff: -0.124D-01 0.606D+00 0.406D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.92D-05 MaxDP=5.16D-03 DE= 2.00D-04 OVMax= 5.27D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.67D-05 CP: 1.00D+00 1.08D+00 3.91D-01 E= -2856.98017719136 Delta-E= -0.000759901166 Rises=F Damp=F DIIS: error= 2.94D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.98017719136 IErMin= 4 ErrMin= 2.94D-04 ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-05 BMatP= 4.86D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03 Coeff-Com: -0.178D-01 0.201D+00 0.239D+00 0.578D+00 Coeff-En: 0.000D+00 0.000D+00 0.337D-01 0.966D+00 Coeff: -0.177D-01 0.201D+00 0.238D+00 0.579D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.69D-03 DE=-7.60D-04 OVMax= 1.80D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 7.01D-06 CP: 1.00D+00 1.09D+00 4.77D-01 6.96D-01 E= -2856.98022457901 Delta-E= -0.000047387652 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.98022457901 IErMin= 5 ErrMin= 1.07D-04 ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 7.41D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: -0.603D-02 0.541D-01 0.114D+00 0.395D+00 0.444D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.105D+00 0.895D+00 Coeff: -0.602D-02 0.541D-01 0.113D+00 0.394D+00 0.444D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.89D-06 MaxDP=3.87D-04 DE=-4.74D-05 OVMax= 5.57D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97995074727 Delta-E= 0.000273831742 Rises=F Damp=F DIIS: error= 7.49D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97995074727 IErMin= 1 ErrMin= 7.49D-05 ErrMax= 7.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-06 BMatP= 7.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.89D-06 MaxDP=3.87D-04 DE= 2.74D-04 OVMax= 2.53D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -2856.97995676478 Delta-E= -0.000006017512 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97995676478 IErMin= 2 ErrMin= 2.60D-05 ErrMax= 2.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 7.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D+00 0.834D+00 Coeff: 0.166D+00 0.834D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.80D-06 MaxDP=2.63D-04 DE=-6.02D-06 OVMax= 3.51D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.80D-06 CP: 1.00D+00 1.00D+00 E= -2856.97995545314 Delta-E= 0.000001311639 Rises=F Damp=F DIIS: error= 4.69D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97995676478 IErMin= 2 ErrMin= 2.60D-05 ErrMax= 4.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-06 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-02 0.618D+00 0.384D+00 Coeff: -0.211D-02 0.618D+00 0.384D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=1.92D-04 DE= 1.31D-06 OVMax= 2.43D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.16D-07 CP: 1.00D+00 1.01D+00 4.00D-01 E= -2856.97995759149 Delta-E= -0.000002138346 Rises=F Damp=F DIIS: error= 4.23D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97995759149 IErMin= 4 ErrMin= 4.23D-06 ErrMax= 4.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-08 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-02 0.357D+00 0.233D+00 0.414D+00 Coeff: -0.479D-02 0.357D+00 0.233D+00 0.414D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=2.26D-05 DE=-2.14D-06 OVMax= 2.57D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 1.01D+00 4.00D-01 5.46D-01 E= -2856.97995762091 Delta-E= -0.000000029420 Rises=F Damp=F DIIS: error= 6.38D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97995762091 IErMin= 5 ErrMin= 6.38D-07 ErrMax= 6.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 3.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-02 0.139D+00 0.924D-01 0.222D+00 0.549D+00 Coeff: -0.229D-02 0.139D+00 0.924D-01 0.222D+00 0.549D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.51D-08 MaxDP=3.18D-06 DE=-2.94D-08 OVMax= 4.80D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.20D-08 CP: 1.00D+00 1.01D+00 4.03D-01 5.67D-01 7.44D-01 E= -2856.97995762232 Delta-E= -0.000000001412 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97995762232 IErMin= 6 ErrMin= 2.47D-07 ErrMax= 2.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-03 0.317D-01 0.213D-01 0.658D-01 0.268D+00 0.614D+00 Coeff: -0.642D-03 0.317D-01 0.213D-01 0.658D-01 0.268D+00 0.614D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=1.42D-06 DE=-1.41D-09 OVMax= 2.35D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.27D-08 CP: 1.00D+00 1.01D+00 4.03D-01 5.72D-01 7.74D-01 CP: 8.07D-01 E= -2856.97995762242 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97995762242 IErMin= 7 ErrMin= 2.02D-07 ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-11 BMatP= 1.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-04-0.197D-03-0.279D-04 0.782D-02 0.778D-01 0.342D+00 Coeff-Com: 0.572D+00 Coeff: -0.633D-04-0.197D-03-0.279D-04 0.782D-02 0.778D-01 0.342D+00 Coeff: 0.572D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.79D-09 MaxDP=9.96D-07 DE=-1.06D-10 OVMax= 1.68D-06 SCF Done: E(RB3LYP) = -2856.97995762 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0086 KE= 2.832530193353D+03 PE=-2.218406306095D+04 EE= 8.749024524706D+03 Leave Link 502 at Thu Mar 27 06:08:41 2014, MaxMem= 1048576000 cpu: 1432.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 06:08:42 2014, MaxMem= 1048576000 cpu: 4.2 (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 Thu Mar 27 06:08:42 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 06:09:35 2014, MaxMem= 1048576000 cpu: 426.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.51896154D-01-1.08748433D+00-9.50251585D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000426045 0.000158613 -0.000274463 2 6 0.001199775 -0.000182463 -0.000681251 3 6 0.000261018 0.000339692 0.000184896 4 6 -0.000439313 -0.000069657 -0.001107319 5 6 0.000176773 -0.000072217 0.000114380 6 1 0.000317070 0.000203793 0.000433693 7 1 0.000012895 -0.000149204 0.000061432 8 1 0.000149061 0.000201989 0.000056224 9 1 -0.000293434 -0.000031953 -0.000079151 10 8 -0.000268130 -0.000918045 0.000471723 11 8 -0.000399193 -0.000246858 0.000435482 12 8 -0.000131366 -0.000131876 -0.000197629 13 1 -0.000166161 -0.000145329 -0.000027351 14 8 0.000398146 0.000230449 0.000735089 15 1 -0.000006547 -0.000011495 -0.000096740 16 6 0.000536342 0.000081216 0.000532797 17 8 -0.000570013 -0.000396899 0.000116634 18 8 0.000058738 0.000174619 -0.000311930 19 6 -0.000026721 0.000398827 0.000069950 20 1 0.000052618 -0.000050526 -0.000109040 21 1 0.000138488 -0.000050172 0.000038871 22 1 -0.000112486 -0.000126531 0.000008199 23 6 -0.001074116 -0.000214524 0.002742861 24 6 0.000191672 -0.000167614 0.000586824 25 6 0.000015408 -0.001816001 0.000845238 26 6 -0.001266755 0.000570029 -0.000041487 27 6 0.000029848 0.000227196 -0.000249429 28 1 0.000315419 -0.000391104 0.000216289 29 1 0.000565919 0.000328644 -0.000184221 30 1 -0.000102114 -0.000163378 -0.000061435 31 1 0.000270098 0.000164983 -0.000307540 32 1 -0.000756867 -0.000291046 -0.000390027 33 8 0.000721901 0.001239492 -0.001527189 34 8 -0.000868764 -0.000422004 0.000521229 35 8 -0.001215440 0.000972895 -0.001121676 36 1 0.000528390 -0.000095518 0.000145215 37 8 0.001753726 0.000161184 0.000017425 38 1 -0.000426329 0.000347301 -0.000325074 39 6 0.002393979 -0.001480450 -0.003650656 40 8 -0.003015225 0.001068538 -0.000931294 41 8 -0.000867306 -0.000271171 0.001531889 42 6 -0.001413197 0.001234501 0.000228289 43 6 0.001250301 0.000639879 -0.000137656 44 6 0.000602115 0.000306101 -0.000134629 45 6 -0.001265103 0.001819356 0.002319302 46 6 0.000385563 -0.000435033 -0.000386552 47 1 0.000361980 -0.000169562 0.000272922 48 1 -0.000278587 -0.000151567 0.000074150 49 1 0.000367613 -0.000079704 -0.000620374 50 1 -0.000330439 0.000045317 0.000132260 51 1 -0.000114975 -0.000093776 -0.000023630 52 8 -0.000513530 -0.000391474 -0.000350763 53 8 -0.000152880 -0.001206702 0.000931739 54 8 -0.000797743 -0.000597762 -0.000090383 55 1 -0.000118555 0.000500222 0.000312963 56 8 0.003305610 -0.001295296 -0.000745771 57 1 -0.000830577 0.000468077 -0.000741539 58 6 0.005091609 -0.000976918 -0.000304472 59 8 -0.002136995 0.001347924 -0.001163622 60 8 -0.000306375 0.000213183 0.001070683 61 6 -0.000090401 -0.000545519 0.000111091 62 1 0.000003867 0.000133684 -0.000144541 63 1 -0.000020554 0.000295798 -0.000022808 64 1 -0.000019860 0.000213104 -0.000183421 65 6 -0.000162121 0.000371094 0.000428327 66 6 -0.000486668 -0.000464565 -0.000235874 67 6 0.000598317 0.000444380 -0.000548039 68 6 -0.000183825 -0.000326830 0.000780986 69 6 -0.000145042 0.000526911 -0.001191834 70 1 -0.000580777 0.000002944 0.000345431 71 1 -0.000135924 -0.000303701 0.000168279 72 1 -0.000453847 -0.000280870 0.000208715 73 1 0.000241230 0.000174535 -0.000140230 74 1 0.000123737 -0.000129676 0.000136605 75 8 0.000832898 -0.000122434 -0.000437410 76 8 0.000371323 0.000513818 -0.000150475 77 1 -0.000381425 -0.000148405 -0.000103294 78 8 0.000046514 0.000541372 0.000757807 79 1 -0.000031600 -0.000375503 -0.000349464 80 8 0.000774796 -0.000204497 -0.000603625 81 1 0.000041727 0.000264274 0.000459706 82 6 -0.002838103 0.000543488 0.001743412 83 8 0.001242738 -0.000704572 -0.000596559 84 8 0.000595161 -0.000237330 -0.000911932 85 1 -0.000227940 -0.000472776 0.001690827 86 6 0.000099740 0.000520991 -0.000236283 87 1 -0.000108865 -0.000072672 0.000139456 88 1 0.000001370 -0.000155989 -0.000052519 89 1 0.000132742 -0.000151244 0.000103313 ------------------------------------------------------------------- Cartesian Forces: Max 0.005091609 RMS 0.000809458 Leave Link 716 at Thu Mar 27 06:09:35 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 0.003541166 RMS 0.000655017 Search for a local minimum. Step number 11 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .65502D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -1.01D-03 DEPred=-1.56D-03 R= 6.43D-01 TightC=F SS= 1.41D+00 RLast= 4.41D-01 DXNew= 1.0091D+00 1.3240D+00 Trust test= 6.43D-01 RLast= 4.41D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 0 -1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00312 0.00330 0.00446 0.00510 Eigenvalues --- 0.00530 0.00555 0.00570 0.00588 0.00705 Eigenvalues --- 0.00939 0.00969 0.01043 0.01071 0.01114 Eigenvalues --- 0.01259 0.01271 0.01282 0.01303 0.01340 Eigenvalues --- 0.01351 0.01387 0.01430 0.01431 0.01452 Eigenvalues --- 0.01475 0.01492 0.01505 0.01523 0.01544 Eigenvalues --- 0.01552 0.01559 0.01602 0.01648 0.01755 Eigenvalues --- 0.01850 0.02038 0.02147 0.02163 0.02178 Eigenvalues --- 0.02229 0.02300 0.02583 0.03004 0.03093 Eigenvalues --- 0.03156 0.03388 0.03684 0.03729 0.04229 Eigenvalues --- 0.04299 0.04313 0.04394 0.04535 0.04571 Eigenvalues --- 0.04624 0.04750 0.04777 0.04867 0.04884 Eigenvalues --- 0.04949 0.04988 0.05097 0.05138 0.05168 Eigenvalues --- 0.05250 0.05323 0.05500 0.05566 0.05631 Eigenvalues --- 0.05712 0.05825 0.05907 0.05934 0.06126 Eigenvalues --- 0.06298 0.06352 0.06451 0.06561 0.06644 Eigenvalues --- 0.06754 0.06808 0.06843 0.06868 0.06946 Eigenvalues --- 0.07016 0.07135 0.07170 0.07582 0.07800 Eigenvalues --- 0.07886 0.07949 0.08539 0.08824 0.09194 Eigenvalues --- 0.09391 0.09658 0.10162 0.10251 0.10253 Eigenvalues --- 0.10334 0.10685 0.10700 0.10722 0.10875 Eigenvalues --- 0.11030 0.11392 0.11847 0.12197 0.12671 Eigenvalues --- 0.12949 0.14377 0.15564 0.15886 0.15930 Eigenvalues --- 0.15968 0.15982 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16011 Eigenvalues --- 0.16042 0.16088 0.16180 0.16496 0.16766 Eigenvalues --- 0.16948 0.17273 0.17561 0.17754 0.18181 Eigenvalues --- 0.18863 0.19225 0.19286 0.19475 0.19513 Eigenvalues --- 0.19761 0.20075 0.20203 0.20530 0.21324 Eigenvalues --- 0.21597 0.22202 0.23489 0.23921 0.24844 Eigenvalues --- 0.24956 0.24984 0.24995 0.24996 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25152 0.25273 Eigenvalues --- 0.25616 0.25902 0.26062 0.26113 0.26527 Eigenvalues --- 0.26910 0.27157 0.27436 0.27588 0.27650 Eigenvalues --- 0.27719 0.27978 0.28161 0.28289 0.28691 Eigenvalues --- 0.29481 0.29959 0.30306 0.30434 0.30521 Eigenvalues --- 0.30546 0.30634 0.30636 0.30665 0.30720 Eigenvalues --- 0.30752 0.30766 0.30870 0.30925 0.31025 Eigenvalues --- 0.31092 0.31137 0.31173 0.31242 0.31339 Eigenvalues --- 0.31443 0.31620 0.31765 0.31783 0.31810 Eigenvalues --- 0.31871 0.31918 0.31930 0.31938 0.31942 Eigenvalues --- 0.32261 0.33310 0.33667 0.35277 0.36410 Eigenvalues --- 0.37876 0.38461 0.38946 0.39148 0.40233 Eigenvalues --- 0.40626 0.40838 0.40941 0.41028 0.41162 Eigenvalues --- 0.41421 0.41662 0.42122 0.42466 0.42811 Eigenvalues --- 0.42981 0.43322 0.43452 0.43726 0.43985 Eigenvalues --- 0.44513 0.44586 0.44744 0.46622 0.47260 Eigenvalues --- 0.51143 0.52000 0.52167 0.52672 0.53151 Eigenvalues --- 0.53180 0.53314 0.53542 0.53667 0.54055 Eigenvalues --- 0.54107 0.54121 0.54180 0.54265 0.54328 Eigenvalues --- 0.63371 0.83807 0.87626 0.89831 0.90219 Eigenvalues --- 0.90797 RFO step: Lambda=-1.56299543D-03 EMin= 2.39795938D-03 Quartic linear search produced a step of -0.18494. Iteration 1 RMS(Cart)= 0.09016297 RMS(Int)= 0.00099486 Iteration 2 RMS(Cart)= 0.00291619 RMS(Int)= 0.00005536 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00005534 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005534 ITry= 1 IFail=0 DXMaxC= 5.60D-01 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53523 0.00034 -0.00015 0.00083 0.00068 2.53591 R2 2.59559 0.00006 -0.00019 0.00041 0.00022 2.59582 R3 2.82638 -0.00008 -0.00030 0.00172 0.00143 2.82781 R4 2.88140 0.00014 -0.00051 0.00356 0.00305 2.88445 R5 2.07347 -0.00021 0.00045 -0.00194 -0.00149 2.07198 R6 2.75034 0.00002 -0.00078 0.00237 0.00159 2.75193 R7 2.60565 0.00072 0.00129 -0.00322 -0.00192 2.60373 R8 2.92567 -0.00010 0.00018 -0.00031 -0.00014 2.92554 R9 2.06737 0.00022 0.00048 -0.00084 -0.00035 2.06702 R10 2.67295 0.00034 0.00012 0.00020 0.00032 2.67327 R11 2.84278 -0.00001 -0.00035 0.00078 0.00043 2.84322 R12 2.07967 -0.00015 0.00064 -0.00277 -0.00213 2.07753 R13 2.69743 0.00077 -0.00030 0.00265 0.00235 2.69979 R14 2.04718 0.00014 0.00018 -0.00012 0.00007 2.04724 R15 2.71896 -0.00064 -0.00019 -0.00035 -0.00055 2.71841 R16 1.83524 0.00010 0.00004 -0.00013 -0.00009 1.83515 R17 1.83639 -0.00003 -0.00007 0.00018 0.00011 1.83650 R18 2.54137 0.00050 0.00015 0.00003 0.00018 2.54155 R19 2.29150 0.00016 0.00039 -0.00132 -0.00092 2.29058 R20 2.72069 -0.00013 -0.00018 0.00052 0.00034 2.72103 R21 2.06506 0.00012 0.00023 -0.00022 0.00001 2.06507 R22 2.06461 0.00014 0.00022 -0.00010 0.00012 2.06473 R23 2.05844 0.00017 0.00030 -0.00031 -0.00001 2.05844 R24 2.91191 0.00096 -0.00040 0.00222 0.00182 2.91373 R25 2.07132 0.00033 0.00070 -0.00146 -0.00076 2.07056 R26 2.70559 -0.00178 -0.00013 -0.00149 -0.00162 2.70397 R27 2.91495 -0.00149 -0.00032 -0.00041 -0.00072 2.91422 R28 2.93606 0.00010 -0.00066 0.00293 0.00227 2.93832 R29 2.07113 -0.00039 0.00052 -0.00301 -0.00249 2.06864 R30 2.71499 -0.00095 0.00026 -0.00284 -0.00257 2.71242 R31 2.64368 -0.00184 -0.00029 0.00036 0.00007 2.64375 R32 2.93330 0.00025 0.00089 -0.00266 -0.00177 2.93153 R33 2.06407 0.00039 0.00046 -0.00045 0.00001 2.06408 R34 2.69694 -0.00035 -0.00009 -0.00060 -0.00069 2.69625 R35 2.89607 -0.00016 0.00003 0.00192 0.00195 2.89802 R36 2.07897 0.00006 0.00043 -0.00126 -0.00083 2.07814 R37 2.65296 0.00080 0.00021 0.00105 0.00126 2.65422 R38 2.06638 0.00001 0.00040 -0.00121 -0.00081 2.06557 R39 2.71325 -0.00235 -0.00040 -0.00086 -0.00126 2.71199 R40 1.83526 0.00000 0.00001 0.00007 0.00008 1.83533 R41 1.84430 0.00013 0.00004 -0.00008 -0.00003 1.84427 R42 2.50760 0.00268 0.00093 -0.00029 0.00064 2.50824 R43 2.29109 -0.00045 0.00046 -0.00207 -0.00161 2.28948 R44 1.86069 0.00001 0.00009 -0.00041 -0.00032 1.86037 R45 2.90889 -0.00044 -0.00115 0.00700 0.00582 2.91471 R46 2.07386 -0.00003 0.00038 -0.00126 -0.00088 2.07298 R47 2.69517 0.00012 0.00003 0.00052 0.00058 2.69575 R48 2.86569 0.00160 -0.00026 0.00457 0.00430 2.86999 R49 2.92352 0.00003 -0.00012 -0.00168 -0.00180 2.92173 R50 2.06707 0.00005 0.00065 -0.00204 -0.00139 2.06569 R51 2.68802 0.00015 -0.00022 0.00034 0.00014 2.68815 R52 2.65481 0.00046 0.00017 0.00016 0.00033 2.65514 R53 2.89362 0.00051 0.00072 -0.00273 -0.00199 2.89163 R54 2.07662 0.00019 0.00052 -0.00131 -0.00079 2.07583 R55 2.67643 0.00051 -0.00012 0.00186 0.00174 2.67817 R56 2.98236 -0.00149 0.00062 -0.00634 -0.00575 2.97661 R57 2.08272 -0.00031 0.00064 -0.00287 -0.00223 2.08049 R58 2.64799 0.00236 0.00033 0.00419 0.00452 2.65251 R59 2.05888 0.00005 0.00028 -0.00074 -0.00046 2.05841 R60 2.70722 0.00054 -0.00042 0.00267 0.00224 2.70946 R61 1.84265 0.00015 0.00013 -0.00017 -0.00005 1.84260 R62 1.84874 -0.00093 0.00051 -0.00320 -0.00268 1.84606 R63 2.51434 0.00255 0.00015 0.00278 0.00292 2.51726 R64 2.30101 0.00066 0.00067 -0.00229 -0.00162 2.29939 R65 2.73026 0.00005 -0.00012 0.00065 0.00053 2.73079 R66 2.05771 0.00017 0.00030 -0.00022 0.00008 2.05779 R67 2.06373 0.00014 0.00026 -0.00030 -0.00004 2.06369 R68 2.06373 -0.00002 0.00013 -0.00010 0.00003 2.06376 R69 2.93857 0.00103 -0.00021 0.00329 0.00308 2.94165 R70 2.06676 0.00006 0.00057 -0.00187 -0.00130 2.06547 R71 2.67407 -0.00048 0.00042 -0.00237 -0.00194 2.67212 R72 2.90079 0.00031 0.00017 0.00053 0.00070 2.90149 R73 2.92986 0.00006 -0.00058 0.00250 0.00192 2.93178 R74 2.06352 0.00022 0.00050 -0.00105 -0.00055 2.06297 R75 2.73674 -0.00001 0.00002 -0.00095 -0.00093 2.73581 R76 2.60167 0.00012 0.00024 -0.00077 -0.00053 2.60114 R77 2.90803 -0.00036 0.00077 -0.00358 -0.00282 2.90521 R78 2.07777 -0.00005 0.00045 -0.00205 -0.00160 2.07618 R79 2.69287 0.00007 -0.00019 0.00100 0.00080 2.69368 R80 2.89640 -0.00060 -0.00045 0.00165 0.00121 2.89760 R81 2.07090 0.00015 0.00053 -0.00127 -0.00075 2.07015 R82 2.67081 0.00076 0.00019 0.00086 0.00105 2.67186 R83 2.07421 0.00007 0.00037 -0.00091 -0.00054 2.07368 R84 1.84212 -0.00002 -0.00023 0.00094 0.00071 1.84283 R85 1.83466 0.00009 -0.00003 0.00015 0.00012 1.83478 R86 1.84983 0.00020 -0.00006 0.00064 0.00058 1.85040 R87 2.54379 0.00050 -0.00004 0.00080 0.00076 2.54455 R88 2.29215 -0.00078 0.00066 -0.00320 -0.00254 2.28961 R89 2.72279 -0.00016 -0.00003 -0.00007 -0.00010 2.72269 R90 2.06401 0.00017 0.00021 0.00004 0.00024 2.06425 R91 2.05911 0.00014 0.00027 -0.00025 0.00002 2.05913 R92 2.06551 0.00019 0.00023 -0.00003 0.00020 2.06570 A1 2.15424 0.00029 0.00046 -0.00077 -0.00032 2.15392 A2 2.12968 -0.00008 -0.00007 -0.00010 -0.00017 2.12951 A3 1.99904 -0.00020 -0.00038 0.00089 0.00052 1.99956 A4 1.91366 0.00004 -0.00045 0.00338 0.00294 1.91660 A5 1.89357 0.00042 0.00090 0.00233 0.00322 1.89679 A6 1.95014 0.00053 -0.00054 0.00267 0.00213 1.95227 A7 1.88685 -0.00022 0.00038 -0.00318 -0.00281 1.88404 A8 1.96366 -0.00002 0.00114 -0.00638 -0.00524 1.95842 A9 1.85275 -0.00078 -0.00141 0.00117 -0.00025 1.85250 A10 1.87123 0.00008 0.00076 0.00235 0.00309 1.87432 A11 1.89253 0.00016 -0.00054 0.00034 -0.00019 1.89234 A12 1.96311 -0.00040 -0.00085 0.00123 0.00038 1.96350 A13 1.91893 -0.00013 0.00037 -0.00586 -0.00549 1.91345 A14 1.95629 0.00013 -0.00014 0.00148 0.00133 1.95763 A15 1.86113 0.00015 0.00038 0.00016 0.00054 1.86167 A16 1.92686 -0.00002 0.00038 0.00222 0.00259 1.92945 A17 1.87350 0.00006 -0.00086 0.00270 0.00184 1.87534 A18 1.94640 0.00005 0.00055 -0.00254 -0.00199 1.94441 A19 1.90692 0.00006 -0.00032 0.00049 0.00017 1.90709 A20 1.87125 -0.00013 0.00021 -0.00218 -0.00196 1.86929 A21 1.93919 -0.00003 0.00003 -0.00062 -0.00059 1.93860 A22 2.12591 -0.00001 -0.00018 0.00157 0.00138 2.12729 A23 2.06342 0.00021 0.00030 -0.00052 -0.00022 2.06320 A24 2.09375 -0.00021 -0.00011 -0.00112 -0.00123 2.09252 A25 2.00750 -0.00046 0.00035 0.00005 0.00039 2.00789 A26 2.04712 -0.00146 -0.00013 -0.00235 -0.00249 2.04463 A27 1.87966 0.00014 0.00046 -0.00140 -0.00094 1.87872 A28 1.88345 -0.00016 -0.00008 -0.00078 -0.00087 1.88258 A29 1.94853 -0.00019 -0.00038 0.00106 0.00068 1.94922 A30 2.16060 -0.00008 0.00015 -0.00076 -0.00062 2.15999 A31 2.17405 0.00027 0.00022 -0.00029 -0.00007 2.17398 A32 2.01536 -0.00029 -0.00002 -0.00052 -0.00054 2.01482 A33 1.92552 0.00006 0.00002 0.00007 0.00009 1.92561 A34 1.92430 0.00006 0.00008 -0.00007 0.00001 1.92431 A35 1.83751 0.00001 -0.00055 0.00246 0.00191 1.83942 A36 1.90531 -0.00006 0.00016 -0.00103 -0.00087 1.90445 A37 1.93609 -0.00005 0.00012 -0.00074 -0.00062 1.93547 A38 1.93458 -0.00001 0.00015 -0.00059 -0.00044 1.93414 A39 1.88642 -0.00093 0.00040 -0.00388 -0.00348 1.88294 A40 1.97398 -0.00004 0.00004 -0.00125 -0.00122 1.97275 A41 1.92290 0.00296 0.00062 0.00005 0.00066 1.92357 A42 1.83320 0.00125 0.00064 0.00349 0.00414 1.83734 A43 1.85468 0.00023 0.00074 0.00483 0.00558 1.86026 A44 1.98389 -0.00347 -0.00226 -0.00277 -0.00503 1.97886 A45 1.88848 -0.00040 -0.00021 0.00034 0.00012 1.88859 A46 1.91315 0.00031 -0.00011 0.00093 0.00081 1.91396 A47 1.97763 0.00172 0.00153 -0.00102 0.00051 1.97814 A48 1.90237 0.00071 -0.00081 0.00685 0.00603 1.90840 A49 1.84449 -0.00051 -0.00107 -0.00045 -0.00152 1.84297 A50 1.93482 -0.00183 0.00054 -0.00612 -0.00557 1.92925 A51 1.93682 -0.00083 -0.00017 0.00143 0.00125 1.93807 A52 1.88338 0.00002 0.00024 -0.00302 -0.00278 1.88059 A53 1.97866 -0.00028 -0.00026 -0.00073 -0.00101 1.97765 A54 1.90726 0.00008 0.00026 -0.00503 -0.00478 1.90248 A55 1.92714 0.00118 -0.00009 0.00506 0.00498 1.93211 A56 1.82582 -0.00016 0.00008 0.00179 0.00187 1.82769 A57 1.91771 0.00013 0.00090 -0.00055 0.00037 1.91808 A58 1.86350 -0.00015 0.00106 -0.00330 -0.00224 1.86126 A59 1.98217 0.00058 -0.00093 0.00264 0.00171 1.98388 A60 1.85229 0.00019 0.00098 0.00048 0.00147 1.85376 A61 1.99705 -0.00106 -0.00217 -0.00037 -0.00254 1.99450 A62 1.83960 0.00035 0.00051 0.00074 0.00126 1.84086 A63 1.89462 0.00204 0.00296 -0.00377 -0.00082 1.89380 A64 1.91660 -0.00153 -0.00267 0.00598 0.00333 1.91992 A65 1.91516 -0.00046 -0.00081 -0.00389 -0.00467 1.91049 A66 1.90523 -0.00055 0.00083 0.00152 0.00234 1.90757 A67 1.90492 0.00003 0.00050 -0.00012 0.00038 1.90530 A68 1.92693 0.00051 -0.00076 0.00020 -0.00055 1.92638 A69 1.98166 0.00013 0.00028 0.00274 0.00300 1.98466 A70 2.12789 -0.00354 -0.00159 0.00123 -0.00036 2.12753 A71 1.89523 -0.00042 0.00052 -0.00456 -0.00404 1.89118 A72 1.91262 -0.00088 -0.00023 -0.00280 -0.00303 1.90960 A73 2.04694 -0.00262 -0.00083 -0.00036 -0.00161 2.04533 A74 2.09463 0.00120 0.00060 -0.00097 -0.00079 2.09384 A75 2.14161 0.00143 0.00006 0.00144 0.00108 2.14269 A76 1.96803 -0.00099 0.00123 -0.00626 -0.00503 1.96300 A77 1.88091 -0.00053 -0.00075 0.00030 -0.00043 1.88047 A78 1.92551 -0.00058 -0.00061 0.00258 0.00180 1.92731 A79 1.94943 -0.00003 -0.00121 0.00418 0.00305 1.95248 A80 1.91685 0.00022 0.00110 -0.00235 -0.00121 1.91564 A81 1.86225 0.00058 0.00079 -0.00195 -0.00118 1.86107 A82 1.92716 0.00036 0.00072 -0.00294 -0.00216 1.92500 A83 1.93705 0.00014 -0.00007 0.00039 0.00036 1.93740 A84 1.97063 0.00042 0.00066 0.00234 0.00294 1.97357 A85 1.85042 -0.00061 0.00014 -0.00394 -0.00383 1.84659 A86 1.83142 -0.00039 0.00043 -0.00506 -0.00460 1.82682 A87 1.93782 0.00012 0.00103 -0.00599 -0.00496 1.93286 A88 1.93866 0.00036 -0.00220 0.01234 0.01017 1.94883 A89 1.92371 -0.00022 0.00127 -0.00408 -0.00278 1.92093 A90 1.87442 0.00008 0.00036 -0.00341 -0.00301 1.87140 A91 1.96038 -0.00022 -0.00064 0.00062 -0.00007 1.96031 A92 1.87918 0.00023 -0.00043 0.00348 0.00304 1.88222 A93 1.88444 0.00035 0.00002 0.00259 0.00261 1.88705 A94 1.94037 -0.00021 -0.00056 0.00084 0.00028 1.94065 A95 1.93871 -0.00040 0.00104 -0.00193 -0.00101 1.93770 A96 1.86491 0.00019 -0.00050 0.00318 0.00267 1.86759 A97 1.84529 0.00122 -0.00051 0.00676 0.00634 1.85163 A98 1.88789 0.00034 -0.00024 -0.00071 -0.00088 1.88701 A99 1.97297 -0.00085 0.00043 -0.00484 -0.00443 1.96855 A100 1.95147 -0.00046 -0.00025 -0.00197 -0.00226 1.94921 A101 1.87429 -0.00084 -0.00104 0.00588 0.00489 1.87918 A102 1.94424 -0.00039 0.00101 -0.00932 -0.00827 1.93597 A103 1.92024 0.00035 -0.00067 0.00164 0.00091 1.92115 A104 1.90785 0.00150 0.00030 0.00665 0.00676 1.91461 A105 1.88865 -0.00048 -0.00043 -0.00012 -0.00045 1.88820 A106 1.92695 -0.00014 0.00075 -0.00414 -0.00336 1.92359 A107 1.98059 0.00014 0.00031 0.00504 0.00529 1.98588 A108 2.07935 -0.00111 0.00036 -0.00359 -0.00323 2.07612 A109 1.87088 0.00071 0.00030 0.00371 0.00402 1.87490 A110 1.84060 0.00098 0.00261 -0.00160 0.00101 1.84162 A111 1.99053 -0.00170 -0.00052 -0.00227 -0.00320 1.98733 A112 2.13307 0.00049 -0.00026 -0.00038 -0.00105 2.13202 A113 2.15939 0.00118 0.00029 0.00176 0.00163 2.16102 A114 2.01806 0.00122 0.00074 0.00008 0.00082 2.01887 A115 1.83530 -0.00006 -0.00056 0.00204 0.00149 1.83678 A116 1.92124 0.00035 0.00012 0.00124 0.00137 1.92261 A117 1.92024 0.00028 0.00032 0.00003 0.00035 1.92059 A118 1.93943 -0.00021 -0.00006 -0.00120 -0.00125 1.93818 A119 1.93849 -0.00027 0.00003 -0.00154 -0.00150 1.93699 A120 1.90826 -0.00008 0.00012 -0.00048 -0.00036 1.90791 A121 1.87807 0.00027 0.00047 -0.00222 -0.00175 1.87632 A122 1.97995 -0.00044 -0.00075 0.00315 0.00237 1.98232 A123 1.92535 0.00005 0.00181 -0.00583 -0.00403 1.92133 A124 1.84734 -0.00006 0.00014 -0.00401 -0.00387 1.84347 A125 1.88726 -0.00031 -0.00060 -0.00032 -0.00093 1.88633 A126 1.94091 0.00047 -0.00110 0.00881 0.00772 1.94863 A127 1.93179 -0.00006 -0.00001 -0.00100 -0.00101 1.93077 A128 1.90493 0.00029 -0.00038 0.00399 0.00358 1.90851 A129 1.96018 -0.00041 -0.00036 -0.00014 -0.00049 1.95969 A130 1.88837 -0.00010 0.00071 -0.00266 -0.00194 1.88643 A131 1.88523 0.00025 -0.00044 0.00297 0.00253 1.88776 A132 1.89160 0.00004 0.00054 -0.00336 -0.00281 1.88879 A133 1.94816 -0.00037 -0.00009 0.00035 0.00022 1.94839 A134 1.89896 0.00005 -0.00045 -0.00013 -0.00057 1.89839 A135 1.88329 0.00006 -0.00065 0.00333 0.00269 1.88598 A136 1.90533 0.00013 0.00018 -0.00201 -0.00181 1.90352 A137 1.91296 0.00020 0.00066 -0.00079 -0.00013 1.91283 A138 1.91489 -0.00007 0.00033 -0.00071 -0.00038 1.91452 A139 1.92515 0.00043 -0.00073 0.00404 0.00328 1.92844 A140 1.86051 -0.00011 0.00090 -0.00299 -0.00208 1.85843 A141 1.94992 -0.00020 0.00043 -0.00567 -0.00522 1.94471 A142 1.86209 -0.00024 0.00152 -0.00808 -0.00656 1.85553 A143 2.01626 -0.00026 -0.00168 0.00632 0.00466 2.02092 A144 1.83897 0.00038 -0.00013 0.00546 0.00532 1.84429 A145 1.87963 0.00056 0.00225 -0.00451 -0.00226 1.87737 A146 1.96411 -0.00076 -0.00425 0.01276 0.00852 1.97263 A147 1.90231 0.00006 0.00166 -0.00807 -0.00640 1.89591 A148 1.87500 0.00011 0.00022 0.00013 0.00032 1.87532 A149 1.91439 0.00013 0.00020 0.00078 0.00099 1.91538 A150 1.92733 -0.00006 -0.00002 -0.00116 -0.00116 1.92617 A151 2.00861 0.00025 -0.00028 0.00292 0.00260 2.01120 A152 1.85968 0.00012 -0.00035 0.00274 0.00239 1.86208 A153 1.86529 -0.00057 0.00003 -0.00358 -0.00355 1.86174 A154 1.89167 -0.00034 0.00153 -0.00869 -0.00716 1.88451 A155 1.92727 -0.00026 -0.00008 -0.00019 -0.00052 1.92675 A156 2.19227 0.00030 0.00041 -0.00033 -0.00018 2.19209 A157 2.16361 -0.00003 -0.00053 0.00080 0.00001 2.16362 A158 2.01806 -0.00006 0.00041 -0.00167 -0.00126 2.01680 A159 1.92374 0.00009 0.00000 0.00047 0.00048 1.92421 A160 1.84110 0.00005 -0.00066 0.00314 0.00247 1.84358 A161 1.92763 0.00015 0.00003 0.00035 0.00038 1.92802 A162 1.93457 -0.00007 0.00024 -0.00139 -0.00115 1.93342 A163 1.90429 -0.00008 0.00025 -0.00130 -0.00105 1.90324 A164 1.93213 -0.00012 0.00012 -0.00115 -0.00103 1.93110 D1 -0.01042 0.00012 -0.00221 0.01053 0.00833 -0.00209 D2 3.11541 0.00004 -0.00161 0.00555 0.00395 3.11936 D3 3.10717 0.00020 -0.00170 0.01156 0.00986 3.11703 D4 -0.05019 0.00012 -0.00110 0.00657 0.00548 -0.04471 D5 -0.32552 0.00002 0.00223 -0.01059 -0.00836 -0.33388 D6 2.83844 -0.00006 0.00176 -0.01154 -0.00978 2.82866 D7 3.13346 -0.00004 0.00395 -0.01735 -0.01340 3.12006 D8 -0.00563 -0.00026 0.00237 -0.01973 -0.01735 -0.02299 D9 -0.03015 0.00003 0.00443 -0.01643 -0.01201 -0.04216 D10 3.11394 -0.00018 0.00285 -0.01881 -0.01596 3.09798 D11 0.91367 0.00009 0.00276 0.00787 0.01064 0.92431 D12 -1.15746 0.00011 0.00220 0.01333 0.01553 -1.14193 D13 3.07188 0.00005 0.00257 0.01219 0.01475 3.08663 D14 -1.14346 0.00008 0.00204 0.00844 0.01048 -1.13299 D15 3.06859 0.00011 0.00147 0.01390 0.01537 3.08395 D16 1.01474 0.00005 0.00184 0.01275 0.01459 1.02933 D17 3.10309 0.00047 0.00352 0.00404 0.00756 3.11065 D18 1.03195 0.00049 0.00295 0.00950 0.01246 1.04441 D19 -1.02190 0.00043 0.00333 0.00836 0.01168 -1.01021 D20 0.90802 -0.00015 -0.00210 0.00097 -0.00114 0.90688 D21 -1.16611 -0.00031 -0.00229 -0.00257 -0.00485 -1.17096 D22 3.00636 0.00026 -0.00305 0.00601 0.00295 3.00931 D23 -2.71918 -0.00069 0.00023 -0.02217 -0.02195 -2.74113 D24 -0.55766 -0.00026 0.00009 -0.02050 -0.02042 -0.57808 D25 1.50279 -0.00101 0.00029 -0.02714 -0.02684 1.47596 D26 0.80688 -0.00034 -0.00200 -0.00827 -0.01026 0.79661 D27 2.88382 -0.00024 -0.00268 -0.00481 -0.00749 2.87633 D28 -1.27151 -0.00020 -0.00287 -0.00536 -0.00823 -1.27974 D29 2.86086 -0.00017 -0.00200 -0.00968 -0.01169 2.84916 D30 -1.34538 -0.00007 -0.00269 -0.00623 -0.00892 -1.35430 D31 0.78247 -0.00003 -0.00288 -0.00678 -0.00966 0.77281 D32 -1.35550 0.00001 -0.00137 -0.01241 -0.01378 -1.36929 D33 0.72144 0.00011 -0.00205 -0.00895 -0.01101 0.71044 D34 2.84929 0.00015 -0.00225 -0.00950 -0.01174 2.83755 D35 -0.79475 0.00016 -0.00142 0.00773 0.00632 -0.78843 D36 1.31534 0.00008 -0.00114 0.01275 0.01160 1.32694 D37 -2.86710 0.00009 -0.00052 0.00652 0.00600 -2.86110 D38 -0.25924 0.00006 0.00208 -0.00070 0.00138 -0.25786 D39 2.89839 0.00014 0.00146 0.00436 0.00582 2.90421 D40 -2.31575 -0.00004 0.00309 -0.00560 -0.00251 -2.31826 D41 0.84188 0.00004 0.00247 -0.00054 0.00193 0.84381 D42 1.86423 0.00004 0.00310 -0.00385 -0.00075 1.86349 D43 -1.26132 0.00012 0.00248 0.00121 0.00369 -1.25763 D44 -1.18933 -0.00008 0.00190 -0.00623 -0.00434 -1.19367 D45 2.98269 0.00000 0.00096 -0.00604 -0.00508 2.97762 D46 0.90011 0.00002 0.00120 -0.00494 -0.00374 0.89637 D47 2.28880 0.00133 0.00073 0.02191 0.02264 2.31144 D48 -1.91272 0.00099 0.00193 0.02500 0.02694 -1.88578 D49 0.20835 0.00034 -0.00119 0.02658 0.02538 0.23374 D50 -3.13146 -0.00011 -0.00079 -0.00129 -0.00208 -3.13353 D51 0.00761 0.00011 0.00080 0.00111 0.00191 0.00952 D52 -1.06413 -0.00001 0.00001 -0.00017 -0.00016 -1.06429 D53 1.04169 -0.00001 0.00028 -0.00146 -0.00118 1.04051 D54 3.12915 0.00001 0.00018 -0.00076 -0.00059 3.12857 D55 -2.76321 -0.00053 -0.00015 0.01740 0.01726 -2.74595 D56 1.43120 0.00044 0.00083 0.01151 0.01234 1.44354 D57 -0.67634 0.00013 0.00094 0.01041 0.01136 -0.66498 D58 1.49808 -0.00145 -0.00121 0.01628 0.01507 1.51315 D59 -0.59070 -0.00048 -0.00023 0.01039 0.01015 -0.58055 D60 -2.69824 -0.00079 -0.00012 0.00930 0.00917 -2.68907 D61 -0.74362 0.00082 0.00130 0.02101 0.02230 -0.72132 D62 -2.83240 0.00179 0.00228 0.01511 0.01739 -2.81501 D63 1.34325 0.00148 0.00239 0.01402 0.01640 1.35965 D64 -0.53206 0.00020 0.00135 -0.01016 -0.00881 -0.54086 D65 -2.58536 0.00056 0.00045 -0.00698 -0.00653 -2.59189 D66 1.67767 0.00129 0.00032 -0.01355 -0.01322 1.66445 D67 2.34441 0.00095 0.01630 0.01470 0.03098 2.37539 D68 -0.79436 -0.00067 0.00742 -0.03303 -0.02560 -0.81996 D69 -1.89932 0.00151 0.01751 0.01284 0.03033 -1.86899 D70 1.24509 -0.00011 0.00862 -0.03489 -0.02625 1.21884 D71 0.10814 0.00133 0.01755 0.01861 0.03614 0.14429 D72 -3.03063 -0.00029 0.00867 -0.02912 -0.02044 -3.05106 D73 1.45382 0.00023 -0.00457 0.02250 0.01793 1.47175 D74 -0.63532 0.00060 -0.00493 0.02969 0.02476 -0.61056 D75 -2.64889 0.00094 -0.00502 0.02982 0.02479 -2.62410 D76 -0.61874 -0.00056 -0.00340 0.01352 0.01012 -0.60862 D77 -2.70789 -0.00019 -0.00376 0.02072 0.01695 -2.69093 D78 1.56173 0.00015 -0.00385 0.02084 0.01698 1.57871 D79 -2.79013 0.00034 -0.00514 0.02156 0.01642 -2.77371 D80 1.40391 0.00072 -0.00550 0.02876 0.02325 1.42717 D81 -0.60965 0.00106 -0.00560 0.02888 0.02328 -0.58637 D82 1.18272 0.00077 0.00060 -0.00212 -0.00152 1.18120 D83 -0.88124 0.00066 0.00140 -0.00711 -0.00571 -0.88695 D84 -2.90438 0.00190 0.00288 -0.00713 -0.00424 -2.90863 D85 1.69234 0.00161 -0.00653 0.03542 0.02889 1.72123 D86 -2.52595 0.00174 -0.00665 0.03499 0.02834 -2.49761 D87 -0.46724 0.00133 -0.00796 0.03969 0.03173 -0.43550 D88 -0.45492 -0.00001 0.00452 -0.01074 -0.00622 -0.46114 D89 1.54653 0.00020 0.00671 -0.01222 -0.00552 1.54101 D90 -2.71683 0.00084 0.00749 -0.01195 -0.00447 -2.72129 D91 1.61990 -0.00044 0.00487 -0.01676 -0.01189 1.60802 D92 -2.66183 -0.00023 0.00705 -0.01824 -0.01118 -2.67302 D93 -0.64200 0.00041 0.00784 -0.01798 -0.01014 -0.65214 D94 -2.66415 0.00007 0.00506 -0.01467 -0.00961 -2.67376 D95 -0.66270 0.00028 0.00724 -0.01615 -0.00891 -0.67161 D96 1.35713 0.00093 0.00803 -0.01588 -0.00786 1.34927 D97 -1.23879 -0.00024 0.00152 -0.02349 -0.02197 -1.26076 D98 0.94689 -0.00061 0.00102 -0.01814 -0.01712 0.92977 D99 2.99692 -0.00003 0.00132 -0.02058 -0.01925 2.97766 D100 -1.00017 -0.00092 -0.00526 -0.00033 -0.00560 -1.00578 D101 1.07498 0.00032 -0.00275 -0.00043 -0.00319 1.07179 D102 -3.11418 0.00032 -0.00208 0.00049 -0.00159 -3.11577 D103 -3.00876 -0.00091 -0.00748 0.00355 -0.00394 -3.01270 D104 -0.93360 0.00033 -0.00497 0.00344 -0.00153 -0.93513 D105 1.16042 0.00033 -0.00430 0.00437 0.00007 1.16049 D106 1.25366 -0.00089 -0.00756 0.00253 -0.00504 1.24862 D107 -2.95437 0.00034 -0.00505 0.00242 -0.00263 -2.95700 D108 -0.86034 0.00035 -0.00438 0.00335 -0.00103 -0.86138 D109 1.44328 -0.00043 0.00052 -0.01636 -0.01585 1.42743 D110 -0.77791 -0.00019 0.00199 -0.01763 -0.01563 -0.79354 D111 -2.80603 -0.00009 0.00163 -0.01850 -0.01687 -2.82290 D112 2.28864 -0.00031 -0.00411 0.01108 0.00708 2.29572 D113 -1.90602 0.00076 -0.00381 0.01748 0.01357 -1.89246 D114 0.23682 0.00056 -0.00264 0.00696 0.00431 0.24113 D115 0.01305 0.00062 -0.00418 -0.00202 -0.00623 0.00683 D116 -3.13144 0.00228 0.00494 0.04709 0.05206 -3.07938 D117 -2.82192 0.00025 -0.00581 0.04248 0.03665 -2.78527 D118 1.34966 0.00036 -0.00657 0.04638 0.03978 1.38944 D119 -0.74964 -0.00005 -0.00739 0.04757 0.04017 -0.70948 D120 1.36858 0.00065 -0.00632 0.04365 0.03734 1.40592 D121 -0.74302 0.00075 -0.00708 0.04755 0.04047 -0.70255 D122 -2.84232 0.00034 -0.00791 0.04875 0.04085 -2.80147 D123 -0.78187 0.00061 -0.00597 0.04264 0.03666 -0.74520 D124 -2.89347 0.00072 -0.00673 0.04654 0.03980 -2.85368 D125 1.29041 0.00031 -0.00756 0.04773 0.04018 1.33059 D126 1.22515 -0.00108 0.00013 -0.01674 -0.01665 1.20851 D127 -0.84570 -0.00020 0.00076 -0.01723 -0.01647 -0.86217 D128 -2.89467 -0.00126 -0.00133 -0.01166 -0.01301 -2.90768 D129 2.31892 0.00086 0.00479 0.03848 0.04320 2.36212 D130 -0.84308 -0.00040 -0.00597 -0.00818 -0.01419 -0.85727 D131 -1.91295 0.00055 0.00370 0.03994 0.04362 -1.86933 D132 1.20822 -0.00071 -0.00706 -0.00672 -0.01376 1.19446 D133 0.16941 0.00136 0.00591 0.03433 0.04028 0.20969 D134 -2.99260 0.00010 -0.00485 -0.01233 -0.01710 -3.00970 D135 1.44200 0.00013 0.00025 0.01026 0.01053 1.45253 D136 -0.60044 -0.00007 -0.00013 0.01025 0.01011 -0.59033 D137 -2.73909 0.00027 0.00073 0.01115 0.01187 -2.72722 D138 -0.60871 0.00026 -0.00068 0.01487 0.01420 -0.59451 D139 -2.65116 0.00005 -0.00106 0.01487 0.01379 -2.63737 D140 1.49338 0.00040 -0.00020 0.01576 0.01554 1.50892 D141 -2.73521 -0.00002 0.00155 0.00081 0.00239 -2.73282 D142 1.50553 -0.00023 0.00117 0.00080 0.00197 1.50750 D143 -0.63312 0.00012 0.00203 0.00170 0.00373 -0.62938 D144 -0.48688 -0.00002 0.00359 -0.01847 -0.01483 -0.50171 D145 -2.59877 -0.00017 0.00301 -0.01697 -0.01391 -2.61268 D146 1.58911 -0.00027 0.00269 -0.01333 -0.01059 1.57853 D147 -2.64694 -0.00040 0.00484 -0.04586 -0.04106 -2.68800 D148 -0.54146 -0.00054 0.00543 -0.05118 -0.04573 -0.58719 D149 1.48942 -0.00073 0.00523 -0.05350 -0.04824 1.44118 D150 0.99910 -0.00042 -0.00652 0.01768 0.01107 1.01017 D151 3.05457 -0.00011 -0.00654 0.01767 0.01106 3.06563 D152 -1.14732 0.00007 -0.00733 0.02038 0.01300 -1.13432 D153 3.03859 -0.00031 -0.00565 0.01338 0.00769 3.04629 D154 -1.18913 0.00000 -0.00567 0.01338 0.00768 -1.18144 D155 0.89217 0.00018 -0.00646 0.01608 0.00962 0.90179 D156 -1.14805 -0.00023 -0.00654 0.01778 0.01120 -1.13685 D157 0.90742 0.00008 -0.00656 0.01777 0.01119 0.91861 D158 2.98872 0.00026 -0.00735 0.02048 0.01313 3.00185 D159 0.91064 -0.00026 0.00687 -0.03850 -0.03162 0.87902 D160 3.03528 -0.00044 0.00807 -0.04144 -0.03337 3.00191 D161 -1.19028 -0.00006 0.00724 -0.03514 -0.02790 -1.21818 D162 -2.38828 0.00010 0.01009 -0.05146 -0.04137 -2.42965 D163 -0.31976 -0.00022 0.00961 -0.04566 -0.03612 -0.35589 D164 1.75592 0.00003 0.00972 -0.04421 -0.03455 1.72137 D165 1.85344 -0.00010 0.01026 -0.05380 -0.04352 1.80993 D166 -2.36122 -0.00042 0.00977 -0.04800 -0.03827 -2.39949 D167 -0.28555 -0.00018 0.00988 -0.04655 -0.03669 -0.32224 D168 -0.31723 0.00081 0.01046 -0.04741 -0.03695 -0.35417 D169 1.75129 0.00049 0.00997 -0.04162 -0.03170 1.71959 D170 -2.45621 0.00074 0.01008 -0.04016 -0.03012 -2.48634 D171 -3.05333 -0.00063 -0.00182 -0.01730 -0.01916 -3.07250 D172 1.10536 -0.00045 -0.00302 -0.01659 -0.01955 1.08581 D173 -1.03018 0.00007 -0.00284 -0.01058 -0.01343 -1.04361 D174 2.71782 0.00039 -0.00516 0.00434 -0.00083 2.71700 D175 -1.50212 0.00045 -0.00596 0.00907 0.00311 -1.49901 D176 0.64205 -0.00011 -0.00767 0.01045 0.00279 0.64484 D177 3.13714 -0.00060 -0.00686 -0.01614 -0.02302 3.11412 D178 0.01632 0.00069 0.00412 0.03135 0.03549 0.05181 D179 3.11857 -0.00002 0.00082 -0.00545 -0.00463 3.11395 D180 -1.07427 -0.00012 0.00050 -0.00504 -0.00454 -1.07880 D181 1.02986 0.00019 0.00094 -0.00482 -0.00388 1.02598 D182 -2.59585 -0.00036 -0.00584 0.02500 0.01916 -2.57669 D183 1.56757 0.00017 -0.00217 0.01226 0.01010 1.57767 D184 -0.52782 0.00011 -0.00239 0.01314 0.01074 -0.51707 D185 1.64998 -0.00021 -0.00588 0.02957 0.02370 1.67368 D186 -0.46978 0.00032 -0.00221 0.01683 0.01464 -0.45515 D187 -2.56518 0.00025 -0.00243 0.01771 0.01528 -2.54990 D188 -0.54070 -0.00054 -0.00528 0.02009 0.01481 -0.52589 D189 -2.66046 -0.00001 -0.00160 0.00735 0.00575 -2.65471 D190 1.52733 -0.00007 -0.00183 0.00822 0.00639 1.53373 D191 -0.64843 -0.00008 0.00092 -0.00793 -0.00701 -0.65544 D192 -2.70372 -0.00014 0.00068 -0.00438 -0.00370 -2.70742 D193 1.53391 0.00002 0.00188 -0.00622 -0.00432 1.52959 D194 -1.64241 0.00094 -0.00697 0.10467 0.09768 -1.54473 D195 1.50756 -0.00042 -0.01746 0.06718 0.04971 1.55728 D196 0.40707 0.00111 -0.00574 0.09853 0.09279 0.49986 D197 -2.72615 -0.00024 -0.01624 0.06104 0.04482 -2.68133 D198 2.42815 0.00112 -0.00653 0.09836 0.09183 2.51998 D199 -0.70507 -0.00024 -0.01702 0.06087 0.04386 -0.66120 D200 1.64715 0.00010 -0.00160 0.01753 0.01593 1.66308 D201 -0.45656 0.00014 -0.00148 0.01990 0.01842 -0.43814 D202 -2.53314 0.00017 -0.00126 0.01893 0.01766 -2.51548 D203 -0.42930 0.00008 -0.00222 0.01892 0.01670 -0.41260 D204 -2.53301 0.00012 -0.00210 0.02129 0.01919 -2.51381 D205 1.67359 0.00015 -0.00189 0.02032 0.01843 1.69203 D206 -2.52744 0.00010 -0.00242 0.02054 0.01812 -2.50933 D207 1.65204 0.00014 -0.00230 0.02290 0.02061 1.67265 D208 -0.42455 0.00017 -0.00208 0.02193 0.01985 -0.40470 D209 1.14025 0.00010 0.00145 -0.01092 -0.00948 1.13076 D210 -0.96302 0.00007 0.00127 -0.01045 -0.00919 -0.97221 D211 -3.00314 -0.00020 0.00111 -0.01073 -0.00963 -3.01277 D212 0.58073 0.00034 0.00652 -0.00725 -0.00074 0.57999 D213 2.71593 0.00018 0.00597 -0.00655 -0.00058 2.71535 D214 -1.52512 0.00021 0.00685 -0.00988 -0.00302 -1.52814 D215 -0.63306 -0.00008 0.00135 -0.01203 -0.01067 -0.64372 D216 1.38204 -0.00020 0.00327 -0.02117 -0.01790 1.36413 D217 -2.90087 0.00009 0.00386 -0.01929 -0.01542 -2.91629 D218 1.46691 -0.00017 0.00086 -0.01330 -0.01243 1.45448 D219 -2.80118 -0.00029 0.00278 -0.02244 -0.01967 -2.82085 D220 -0.80090 0.00000 0.00337 -0.02056 -0.01719 -0.81809 D221 -2.71849 -0.00005 0.00179 -0.01588 -0.01408 -2.73258 D222 -0.70340 -0.00018 0.00371 -0.02502 -0.02132 -0.72472 D223 1.29688 0.00011 0.00429 -0.02314 -0.01884 1.27804 D224 -2.96417 0.00035 -0.00417 0.02431 0.02016 -2.94401 D225 -0.83933 0.00005 -0.00428 0.02632 0.02202 -0.81731 D226 1.25261 0.00030 -0.00344 0.02293 0.01949 1.27210 D227 -0.96542 -0.00035 0.00064 -0.00915 -0.00852 -0.97394 D228 1.10055 -0.00003 0.00108 -0.00719 -0.00612 1.09443 D229 -3.09549 0.00016 0.00145 -0.00683 -0.00539 -3.10087 D230 -2.97952 -0.00030 -0.00089 -0.00321 -0.00410 -2.98362 D231 -0.91355 0.00002 -0.00045 -0.00125 -0.00169 -0.91525 D232 1.17359 0.00020 -0.00008 -0.00089 -0.00096 1.17263 D233 1.26644 -0.00047 -0.00079 -0.00812 -0.00892 1.25753 D234 -2.95077 -0.00015 -0.00035 -0.00616 -0.00651 -2.95728 D235 -0.86363 0.00004 0.00002 -0.00580 -0.00578 -0.86940 D236 1.19302 -0.00020 0.00751 -0.04806 -0.04056 1.15245 D237 -1.02645 -0.00039 0.00957 -0.05407 -0.04448 -1.07093 D238 -3.07665 -0.00021 0.00871 -0.05128 -0.04258 -3.11923 D239 3.13005 -0.00077 -0.00361 -0.02825 -0.03187 3.09818 D240 -0.01976 0.00057 0.00665 0.00850 0.01516 -0.00460 D241 1.03527 0.00004 -0.00036 0.00217 0.00181 1.03708 D242 3.12451 0.00003 -0.00046 0.00259 0.00213 3.12665 D243 -1.07027 -0.00001 -0.00069 0.00325 0.00256 -1.06771 Item Value Threshold Converged? Maximum Force 0.003541 0.000450 NO RMS Force 0.000655 0.000300 NO Maximum Displacement 0.559799 0.001800 NO RMS Displacement 0.089866 0.001200 NO Predicted change in Energy=-9.583786D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:09:36 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.438776 -0.206179 -0.781727 2 6 0 5.567346 0.756467 0.346199 3 6 0 5.809390 2.038364 -0.446271 4 6 0 7.339715 2.265607 -0.502507 5 6 0 8.051274 0.985950 -0.848744 6 1 0 5.333921 2.868044 0.084769 7 1 0 7.533585 3.011971 -1.286088 8 1 0 9.093234 1.010502 -1.144338 9 1 0 6.081780 0.814328 1.312739 10 8 0 6.130025 -0.363475 -0.395289 11 8 0 4.223589 0.486316 0.486777 12 8 0 5.228468 1.995707 -1.735417 13 1 0 5.439498 1.131504 -2.124890 14 8 0 7.848879 2.701329 0.759231 15 1 0 7.511081 3.597621 0.923587 16 6 0 8.134336 -1.477452 -1.154967 17 8 0 7.338033 -2.547905 -0.985070 18 8 0 9.275265 -1.526766 -1.561272 19 6 0 7.931712 -3.818489 -1.311392 20 1 0 8.222091 -3.842553 -2.364620 21 1 0 8.815064 -3.993335 -0.692589 22 1 0 7.160840 -4.559592 -1.103911 23 6 0 2.647687 0.311866 2.314596 24 6 0 1.430813 -0.277925 0.331943 25 6 0 2.241789 -1.575812 0.057163 26 6 0 3.404820 -1.731272 1.071915 27 6 0 3.834496 -0.352762 1.588549 28 1 0 2.618455 -0.077904 3.338200 29 1 0 2.656505 -1.502249 -0.950627 30 1 0 2.996341 -2.270470 1.938954 31 1 0 4.671442 -0.451192 2.284674 32 1 0 1.939372 0.554725 -0.164422 33 8 0 1.380432 -0.029937 1.744813 34 8 0 0.140407 -0.305963 -0.207774 35 8 0 1.433973 -2.751625 0.031810 36 1 0 1.157495 -2.952438 0.940927 37 8 0 4.462138 -2.526483 0.600235 38 1 0 5.043909 -1.988135 0.030855 39 6 0 2.877075 1.832551 2.429015 40 8 0 1.845743 2.623427 2.159566 41 8 0 3.947181 2.256398 2.807245 42 6 0 -2.083728 0.440548 0.319677 43 6 0 -3.606630 -0.993896 -0.828503 44 6 0 -3.099477 -2.049469 0.180963 45 6 0 -1.569609 -2.053847 0.211712 46 6 0 -1.007954 -0.631430 0.589045 47 1 0 -2.789198 0.424634 1.159563 48 1 0 -3.431668 -3.031871 -0.181245 49 1 0 -1.265401 -2.761714 0.998140 50 1 0 -0.750922 -0.596789 1.646984 51 1 0 -3.608638 -1.393834 -1.845824 52 8 0 -2.774712 0.158015 -0.895930 53 8 0 -4.910722 -0.668523 -0.419102 54 8 0 -3.566072 -1.803887 1.496449 55 1 0 -4.531242 -1.675382 1.444670 56 8 0 -1.156169 -2.481946 -1.059517 57 1 0 -0.182441 -2.543477 -1.010674 58 6 0 -1.491153 1.838232 0.276156 59 8 0 -1.937842 2.581763 -0.734814 60 8 0 -0.744343 2.252283 1.142989 61 6 0 -1.425852 3.931841 -0.793004 62 1 0 -1.871933 4.368941 -1.685046 63 1 0 -1.718191 4.484112 0.102613 64 1 0 -0.336462 3.916074 -0.868146 65 6 0 -7.275606 -0.492084 -0.868850 66 6 0 -6.980199 1.380621 0.629990 67 6 0 -5.932337 2.078116 -0.276887 68 6 0 -5.750136 1.332903 -1.609165 69 6 0 -5.843205 -0.182377 -1.393716 70 1 0 -7.910033 -0.683381 -1.738075 71 1 0 -4.970087 2.107174 0.252543 72 1 0 -6.604101 1.607322 -2.238060 73 1 0 -5.671678 -0.713603 -2.338457 74 1 0 -6.490192 0.708842 1.337353 75 8 0 -7.876382 0.593385 -0.190397 76 8 0 -7.733391 2.282843 1.346478 77 1 0 -7.832929 3.073440 0.784314 78 8 0 -6.381684 3.406988 -0.529957 79 1 0 -5.817160 3.762274 -1.235488 80 8 0 -4.604187 1.786482 -2.302091 81 1 0 -3.815761 1.539033 -1.776762 82 6 0 -7.257385 -1.760513 -0.003856 83 8 0 -7.443060 -2.852910 -0.768912 84 8 0 -7.061309 -1.796415 1.191244 85 1 0 1.036442 2.117420 1.918404 86 6 0 -7.389988 -4.114263 -0.074622 87 1 0 -8.155979 -4.150136 0.703330 88 1 0 -7.573467 -4.874786 -0.833084 89 1 0 -6.408265 -4.256839 0.384518 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1248521 0.0230422 0.0210921 Leave Link 202 at Thu Mar 27 06:09:36 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7744.1255467236 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:09:36 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 716 716 716 721 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:09:38 2014, MaxMem= 1048576000 cpu: 19.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:09:39 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= -0.005012 -0.000723 0.001806 Rot= 1.000000 -0.000432 -0.000065 0.000229 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.87859175868 Leave Link 401 at Thu Mar 27 06:09:44 2014, MaxMem= 1048576000 cpu: 43.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.95925251117 DIIS: error= 2.48D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95925251117 IErMin= 1 ErrMin= 2.48D-03 ErrMax= 2.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-02 BMatP= 1.15D-02 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.48D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.391 Goal= None Shift= 0.000 GapD= 1.391 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.29D-04 MaxDP=1.99D-02 OVMax= 1.82D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.29D-04 CP: 1.00D+00 E= -2856.98035879746 Delta-E= -0.021106286293 Rises=F Damp=F DIIS: error= 4.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.98035879746 IErMin= 2 ErrMin= 4.72D-04 ErrMax= 4.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-04 BMatP= 1.15D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.72D-03 Coeff-Com: -0.479D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.477D-01 0.105D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.69D-05 MaxDP=4.68D-03 DE=-2.11D-02 OVMax= 4.59D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.46D-05 CP: 1.00D+00 1.06D+00 E= -2856.98025957576 Delta-E= 0.000099221701 Rises=F Damp=F DIIS: error= 8.96D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.98035879746 IErMin= 2 ErrMin= 4.72D-04 ErrMax= 8.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-04 BMatP= 2.74D-04 IDIUse=3 WtCom= 2.50D-01 WtEn= 7.50D-01 Coeff-Com: -0.478D-01 0.661D+00 0.387D+00 Coeff-En: 0.000D+00 0.577D+00 0.423D+00 Coeff: -0.120D-01 0.598D+00 0.414D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.00D-05 MaxDP=4.19D-03 DE= 9.92D-05 OVMax= 3.96D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.40D-05 CP: 1.00D+00 1.08D+00 4.11D-01 E= -2856.98067515744 Delta-E= -0.000415581684 Rises=F Damp=F DIIS: error= 3.05D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.98067515744 IErMin= 4 ErrMin= 3.05D-04 ErrMax= 3.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-05 BMatP= 2.74D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.05D-03 Coeff-Com: -0.196D-01 0.220D+00 0.262D+00 0.537D+00 Coeff-En: 0.000D+00 0.000D+00 0.796D-01 0.920D+00 Coeff: -0.195D-01 0.220D+00 0.261D+00 0.539D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.43D-06 MaxDP=1.36D-03 DE=-4.16D-04 OVMax= 1.31D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.60D-06 CP: 1.00D+00 1.08D+00 5.02D-01 6.61D-01 E= -2856.98071466155 Delta-E= -0.000039504113 Rises=F Damp=F DIIS: error= 7.72D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.98071466155 IErMin= 5 ErrMin= 7.72D-05 ErrMax= 7.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-06 BMatP= 5.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-02 0.585D-01 0.117D+00 0.342D+00 0.489D+00 Coeff: -0.639D-02 0.585D-01 0.117D+00 0.342D+00 0.489D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.85D-06 MaxDP=2.52D-04 DE=-3.95D-05 OVMax= 3.06D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.98047879600 Delta-E= 0.000235865555 Rises=F Damp=F DIIS: error= 8.07D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98047879600 IErMin= 1 ErrMin= 8.07D-05 ErrMax= 8.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-06 BMatP= 7.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.85D-06 MaxDP=2.52D-04 DE= 2.36D-04 OVMax= 2.34D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.00D+00 E= -2856.98048466471 Delta-E= -0.000005868715 Rises=F Damp=F DIIS: error= 2.98D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.98048466471 IErMin= 2 ErrMin= 2.98D-05 ErrMax= 2.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-07 BMatP= 7.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D+00 0.846D+00 Coeff: 0.154D+00 0.846D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.64D-06 MaxDP=2.43D-04 DE=-5.87D-06 OVMax= 3.81D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.64D-06 CP: 1.00D+00 1.01D+00 E= -2856.98048343225 Delta-E= 0.000001232464 Rises=F Damp=F DIIS: error= 5.16D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.98048466471 IErMin= 2 ErrMin= 2.98D-05 ErrMax= 5.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-06 BMatP= 9.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-02 0.622D+00 0.381D+00 Coeff: -0.284D-02 0.622D+00 0.381D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=1.76D-04 DE= 1.23D-06 OVMax= 2.84D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.93D-07 CP: 1.00D+00 1.01D+00 3.89D-01 E= -2856.98048539119 Delta-E= -0.000001958937 Rises=F Damp=F DIIS: error= 5.03D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.98048539119 IErMin= 4 ErrMin= 5.03D-06 ErrMax= 5.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-08 BMatP= 9.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.496D-02 0.372D+00 0.239D+00 0.394D+00 Coeff: -0.496D-02 0.372D+00 0.239D+00 0.394D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.26D-07 MaxDP=2.06D-05 DE=-1.96D-06 OVMax= 3.80D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 1.01D+00 3.97D-01 5.37D-01 E= -2856.98048542268 Delta-E= -0.000000031489 Rises=F Damp=F DIIS: error= 8.00D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.98048542268 IErMin= 5 ErrMin= 8.00D-07 ErrMax= 8.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 4.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-02 0.132D+00 0.863D-01 0.196D+00 0.588D+00 Coeff: -0.216D-02 0.132D+00 0.863D-01 0.196D+00 0.588D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.05D-08 MaxDP=3.52D-06 DE=-3.15D-08 OVMax= 6.80D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.26D-08 CP: 1.00D+00 1.01D+00 3.98D-01 5.52D-01 8.02D-01 E= -2856.98048542332 Delta-E= -0.000000000642 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.98048542332 IErMin= 6 ErrMin= 2.88D-07 ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-03 0.253D-01 0.170D-01 0.540D-01 0.280D+00 0.625D+00 Coeff: -0.532D-03 0.253D-01 0.170D-01 0.540D-01 0.280D+00 0.625D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=1.54D-06 DE=-6.42D-10 OVMax= 2.80D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 1.00D+00 1.01D+00 3.98D-01 5.60D-01 8.41D-01 CP: 7.99D-01 E= -2856.98048542397 Delta-E= -0.000000000653 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.98048542397 IErMin= 7 ErrMin= 2.18D-07 ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-11 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-05-0.440D-02-0.259D-02 0.432D-02 0.910D-01 0.416D+00 Coeff-Com: 0.496D+00 Coeff: -0.267D-05-0.440D-02-0.259D-02 0.432D-02 0.910D-01 0.416D+00 Coeff: 0.496D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.91D-09 MaxDP=9.41D-07 DE=-6.53D-10 OVMax= 1.65D-06 SCF Done: E(RB3LYP) = -2856.98048542 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0086 KE= 2.832531591803D+03 PE=-2.218112842435D+04 EE= 8.747490800397D+03 Leave Link 502 at Thu Mar 27 06:12:43 2014, MaxMem= 1048576000 cpu: 1425.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 06:12:44 2014, MaxMem= 1048576000 cpu: 4.2 (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 Thu Mar 27 06:12:44 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 06:13:37 2014, MaxMem= 1048576000 cpu: 426.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.71542591D-01-1.02801031D+00-9.92878706D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063558 0.000401846 -0.000509057 2 6 0.001235038 -0.000216172 -0.000407842 3 6 -0.000048802 -0.000050635 0.000349290 4 6 -0.000088980 -0.000998175 -0.000163431 5 6 -0.000115911 -0.000465459 0.000248858 6 1 -0.000179384 0.000126106 0.000472643 7 1 -0.000104581 0.000320449 -0.000359962 8 1 0.000168564 0.000140186 0.000190328 9 1 0.000549769 0.000459735 0.000117707 10 8 0.000190262 0.000140955 -0.000093530 11 8 -0.001525736 -0.000063929 -0.000684989 12 8 0.000130552 -0.000476235 0.000059907 13 1 -0.000101714 -0.000194947 -0.000231781 14 8 0.000158323 0.000099828 0.000289194 15 1 0.000065620 -0.000035296 -0.000122429 16 6 -0.000395760 0.000347696 -0.000013729 17 8 -0.000522427 -0.000248363 0.000183092 18 8 0.000859097 0.000187165 -0.000235511 19 6 0.000136648 0.000253305 0.000037863 20 1 0.000016009 0.000027688 -0.000130025 21 1 0.000079597 0.000005951 0.000064476 22 1 -0.000271909 0.000111846 0.000102268 23 6 0.000456965 -0.000330166 -0.000794760 24 6 -0.000446141 -0.000603660 0.001370899 25 6 0.000012911 -0.001174928 -0.000570673 26 6 -0.000786105 0.000325239 0.000056962 27 6 -0.000161001 0.000414252 -0.000014192 28 1 -0.000328203 0.000241879 0.000459283 29 1 0.000265487 0.000120319 -0.000446127 30 1 0.000076401 -0.000214613 0.000466900 31 1 0.000338940 -0.000154857 0.000154507 32 1 0.000204269 0.000787196 0.000006503 33 8 0.000659288 0.001100039 -0.000796507 34 8 -0.000986034 -0.000399884 -0.000005118 35 8 -0.000158166 0.001340288 -0.000327906 36 1 0.000324437 -0.000559801 0.000020619 37 8 0.000043455 0.000202582 0.000414142 38 1 0.000033749 -0.000134472 -0.000053997 39 6 0.000046430 -0.001979379 0.004154545 40 8 -0.002996954 0.000466443 -0.001456648 41 8 0.001091145 0.000333863 -0.001228453 42 6 0.000903591 -0.001420513 -0.001689278 43 6 0.000954632 0.000338252 -0.000914934 44 6 -0.000133613 0.000482042 -0.000509517 45 6 -0.000474511 0.001767239 0.001187602 46 6 -0.000021028 -0.000040974 -0.000168890 47 1 0.000140145 0.000013633 0.000716919 48 1 -0.000279380 -0.000584520 0.000203024 49 1 0.000428278 -0.000590822 0.000032830 50 1 -0.000281388 0.000246512 0.000019833 51 1 0.000182570 -0.000315822 -0.000449521 52 8 -0.000685345 0.000497420 0.001044638 53 8 0.000256761 0.001406205 0.001519397 54 8 0.000558595 -0.000025184 -0.000001360 55 1 0.000363314 -0.000049054 -0.000394030 56 8 -0.000229194 -0.000695787 0.000221474 57 1 0.000260355 0.000057925 -0.000381248 58 6 -0.000930831 -0.000309149 0.004015026 59 8 0.000106078 0.000611931 -0.001555379 60 8 0.002219885 0.000089783 -0.000519755 61 6 0.000021138 -0.000183250 0.000071356 62 1 -0.000153369 -0.000129310 -0.000190108 63 1 -0.000109233 0.000065829 0.000126471 64 1 -0.000103922 0.000021707 -0.000119755 65 6 -0.001909556 0.000287900 0.000031038 66 6 -0.000894473 -0.000276259 -0.000691863 67 6 -0.000519045 0.000362276 -0.000553299 68 6 -0.000257235 -0.000160646 0.001094557 69 6 0.000238539 -0.000686139 -0.001065123 70 1 -0.000778700 -0.000302622 -0.000321408 71 1 0.000411166 -0.000208968 0.000779301 72 1 -0.000285979 -0.000038287 -0.000418381 73 1 -0.000117712 0.000268441 -0.000308020 74 1 0.000235977 -0.000152734 0.000606374 75 8 0.001356811 0.000132513 -0.000466392 76 8 0.000407505 0.000787361 0.000336565 77 1 -0.000096670 -0.000618517 0.000007046 78 8 0.000247674 -0.000138095 0.000888216 79 1 -0.000052586 -0.000282369 -0.000556211 80 8 -0.000728443 0.000141628 0.000364693 81 1 0.000339597 -0.000926719 -0.001885812 82 6 0.002524529 0.000458632 0.000165986 83 8 -0.000288540 -0.000601275 -0.000807664 84 8 -0.001165834 0.000399309 0.000693307 85 1 0.000330080 0.000161166 -0.000658818 86 6 -0.000040728 0.000430606 0.000027324 87 1 -0.000048262 -0.000059113 0.000102308 88 1 -0.000053824 0.000048697 -0.000259869 89 1 0.000163471 0.000065233 0.000058034 ------------------------------------------------------------------- Cartesian Forces: Max 0.004154545 RMS 0.000719531 Leave Link 716 at Thu Mar 27 06:13:38 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 0.003222859 RMS 0.000661293 Search for a local minimum. Step number 12 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .66129D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -5.28D-04 DEPred=-9.58D-04 R= 5.51D-01 TightC=F SS= 1.41D+00 RLast= 3.53D-01 DXNew= 1.6971D+00 1.0601D+00 Trust test= 5.51D-01 RLast= 3.53D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 0 -1 1 0 0 -1 1 0 Eigenvalues --- 0.00222 0.00312 0.00333 0.00418 0.00503 Eigenvalues --- 0.00524 0.00549 0.00570 0.00584 0.00701 Eigenvalues --- 0.00941 0.00973 0.01061 0.01070 0.01121 Eigenvalues --- 0.01267 0.01274 0.01282 0.01303 0.01320 Eigenvalues --- 0.01348 0.01379 0.01424 0.01431 0.01442 Eigenvalues --- 0.01469 0.01487 0.01518 0.01523 0.01535 Eigenvalues --- 0.01551 0.01560 0.01607 0.01717 0.01853 Eigenvalues --- 0.02010 0.02035 0.02150 0.02167 0.02228 Eigenvalues --- 0.02291 0.02487 0.02986 0.03044 0.03124 Eigenvalues --- 0.03275 0.03620 0.03700 0.03737 0.04220 Eigenvalues --- 0.04289 0.04304 0.04394 0.04551 0.04570 Eigenvalues --- 0.04619 0.04742 0.04763 0.04877 0.04907 Eigenvalues --- 0.04960 0.04978 0.05089 0.05146 0.05260 Eigenvalues --- 0.05274 0.05392 0.05493 0.05580 0.05678 Eigenvalues --- 0.05736 0.05830 0.05912 0.06057 0.06140 Eigenvalues --- 0.06325 0.06359 0.06427 0.06554 0.06644 Eigenvalues --- 0.06740 0.06795 0.06850 0.06871 0.06925 Eigenvalues --- 0.07022 0.07124 0.07170 0.07425 0.07812 Eigenvalues --- 0.07900 0.07918 0.08450 0.08800 0.09226 Eigenvalues --- 0.09500 0.09664 0.10130 0.10247 0.10253 Eigenvalues --- 0.10291 0.10669 0.10689 0.10711 0.10969 Eigenvalues --- 0.11152 0.11425 0.11907 0.12212 0.12652 Eigenvalues --- 0.12939 0.14456 0.15627 0.15778 0.15943 Eigenvalues --- 0.15974 0.15986 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16014 0.16032 Eigenvalues --- 0.16075 0.16112 0.16246 0.16754 0.16787 Eigenvalues --- 0.17045 0.17207 0.17574 0.17757 0.18117 Eigenvalues --- 0.18888 0.19271 0.19307 0.19486 0.19514 Eigenvalues --- 0.19841 0.20102 0.20364 0.20637 0.21216 Eigenvalues --- 0.21541 0.22347 0.23476 0.23909 0.24804 Eigenvalues --- 0.24921 0.24982 0.24990 0.24997 0.24998 Eigenvalues --- 0.24999 0.25000 0.25056 0.25140 0.25297 Eigenvalues --- 0.25702 0.25889 0.25924 0.26312 0.26548 Eigenvalues --- 0.26707 0.26986 0.27450 0.27611 0.27657 Eigenvalues --- 0.27785 0.27948 0.28142 0.28280 0.28345 Eigenvalues --- 0.29256 0.30284 0.30341 0.30498 0.30529 Eigenvalues --- 0.30586 0.30636 0.30640 0.30659 0.30718 Eigenvalues --- 0.30742 0.30783 0.30854 0.30932 0.31024 Eigenvalues --- 0.31098 0.31137 0.31176 0.31264 0.31349 Eigenvalues --- 0.31503 0.31612 0.31765 0.31783 0.31802 Eigenvalues --- 0.31869 0.31918 0.31930 0.31938 0.31942 Eigenvalues --- 0.32289 0.33312 0.33673 0.35284 0.36260 Eigenvalues --- 0.37897 0.38434 0.38962 0.39135 0.40188 Eigenvalues --- 0.40626 0.40828 0.40943 0.41045 0.41091 Eigenvalues --- 0.41477 0.41661 0.42084 0.42451 0.42809 Eigenvalues --- 0.42993 0.43193 0.43513 0.43777 0.43987 Eigenvalues --- 0.44475 0.44582 0.44804 0.46637 0.47256 Eigenvalues --- 0.51002 0.52007 0.52162 0.52503 0.53157 Eigenvalues --- 0.53211 0.53313 0.53548 0.53677 0.54054 Eigenvalues --- 0.54112 0.54123 0.54185 0.54272 0.54426 Eigenvalues --- 0.62770 0.80748 0.87747 0.89706 0.90042 Eigenvalues --- 0.90281 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-4.81928308D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 5.28D-04 SmlDif= 1.00D-05 RMS Error= 0.2018060721D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.71097 0.28903 Iteration 1 RMS(Cart)= 0.11697895 RMS(Int)= 0.00237191 Iteration 2 RMS(Cart)= 0.00610678 RMS(Int)= 0.00005732 Iteration 3 RMS(Cart)= 0.00001197 RMS(Int)= 0.00005713 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005713 ITry= 1 IFail=0 DXMaxC= 5.90D-01 DCOld= 1.00D+10 DXMaxT= 1.06D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53591 -0.00071 -0.00020 -0.00066 -0.00085 2.53506 R2 2.59582 0.00009 -0.00006 0.00139 0.00133 2.59715 R3 2.82781 -0.00063 -0.00041 -0.00173 -0.00214 2.82567 R4 2.88445 -0.00087 -0.00088 0.00208 0.00119 2.88564 R5 2.07198 0.00039 0.00043 0.00090 0.00133 2.07331 R6 2.75193 -0.00010 -0.00046 0.00313 0.00267 2.75460 R7 2.60373 0.00178 0.00056 0.00331 0.00386 2.60759 R8 2.92554 0.00003 0.00004 0.00074 0.00078 2.92631 R9 2.06702 0.00040 0.00010 0.00277 0.00288 2.06990 R10 2.67327 0.00016 -0.00009 0.00016 0.00007 2.67334 R11 2.84322 -0.00043 -0.00013 -0.00095 -0.00107 2.84214 R12 2.07753 0.00045 0.00062 0.00051 0.00112 2.07866 R13 2.69979 0.00025 -0.00068 0.00275 0.00207 2.70186 R14 2.04724 0.00011 -0.00002 0.00135 0.00133 2.04858 R15 2.71841 0.00063 0.00016 0.00117 0.00133 2.71974 R16 1.83515 0.00024 0.00003 0.00009 0.00011 1.83526 R17 1.83650 -0.00008 -0.00003 -0.00029 -0.00032 1.83618 R18 2.54155 0.00025 -0.00005 0.00207 0.00202 2.54357 R19 2.29058 0.00088 0.00027 0.00117 0.00144 2.29201 R20 2.72103 -0.00038 -0.00010 -0.00089 -0.00099 2.72003 R21 2.06507 0.00013 0.00000 0.00157 0.00157 2.06664 R22 2.06473 0.00010 -0.00004 0.00164 0.00160 2.06634 R23 2.05844 0.00014 0.00000 0.00192 0.00193 2.06036 R24 2.91373 0.00040 -0.00053 0.00332 0.00282 2.91655 R25 2.07056 0.00035 0.00022 0.00220 0.00242 2.07297 R26 2.70397 -0.00175 0.00047 -0.00362 -0.00311 2.70086 R27 2.91422 -0.00118 0.00021 -0.00571 -0.00550 2.90872 R28 2.93832 0.00024 -0.00066 0.00360 0.00290 2.94123 R29 2.06864 0.00069 0.00072 0.00095 0.00167 2.07031 R30 2.71242 -0.00124 0.00074 -0.00410 -0.00333 2.70910 R31 2.64375 -0.00067 -0.00002 0.00187 0.00185 2.64560 R32 2.93153 0.00067 0.00051 -0.00133 -0.00087 2.93066 R33 2.06408 0.00052 0.00000 0.00338 0.00338 2.06746 R34 2.69625 -0.00073 0.00020 -0.00254 -0.00234 2.69391 R35 2.89802 0.00031 -0.00056 0.00354 0.00298 2.90100 R36 2.07814 0.00045 0.00024 0.00231 0.00255 2.08069 R37 2.65422 -0.00010 -0.00036 0.00093 0.00056 2.65478 R38 2.06557 0.00037 0.00023 0.00171 0.00195 2.06751 R39 2.71199 -0.00136 0.00036 -0.00420 -0.00384 2.70815 R40 1.83533 0.00004 -0.00002 0.00002 0.00000 1.83533 R41 1.84427 -0.00002 0.00001 -0.00023 -0.00022 1.84405 R42 2.50824 0.00287 -0.00018 0.00622 0.00604 2.51428 R43 2.28948 0.00070 0.00047 0.00072 0.00118 2.29066 R44 1.86037 -0.00019 0.00009 -0.00083 -0.00074 1.85963 R45 2.91471 -0.00210 -0.00168 0.00224 0.00056 2.91527 R46 2.07298 0.00046 0.00025 0.00202 0.00228 2.07526 R47 2.69575 0.00071 -0.00017 0.00234 0.00216 2.69791 R48 2.86999 0.00052 -0.00124 0.00432 0.00308 2.87307 R49 2.92173 0.00080 0.00052 -0.00028 0.00026 2.92198 R50 2.06569 0.00053 0.00040 0.00157 0.00197 2.06765 R51 2.68815 -0.00008 -0.00004 0.00145 0.00142 2.68957 R52 2.65514 0.00087 -0.00010 0.00361 0.00351 2.65865 R53 2.89163 -0.00009 0.00058 -0.00209 -0.00152 2.89010 R54 2.07583 0.00054 0.00023 0.00234 0.00256 2.07839 R55 2.67817 -0.00069 -0.00050 0.00103 0.00052 2.67869 R56 2.97661 -0.00106 0.00166 -0.01226 -0.01059 2.96601 R57 2.08049 0.00052 0.00064 0.00076 0.00141 2.08190 R58 2.65251 0.00035 -0.00131 0.00685 0.00555 2.65806 R59 2.05841 -0.00004 0.00013 0.00054 0.00068 2.05909 R60 2.70946 0.00199 -0.00065 0.00751 0.00687 2.71632 R61 1.84260 -0.00034 0.00001 -0.00056 -0.00055 1.84205 R62 1.84606 0.00024 0.00078 -0.00178 -0.00100 1.84505 R63 2.51726 0.00155 -0.00084 0.00762 0.00677 2.52404 R64 2.29939 0.00102 0.00047 0.00055 0.00102 2.30040 R65 2.73079 -0.00032 -0.00015 -0.00013 -0.00029 2.73050 R66 2.05779 0.00016 -0.00002 0.00210 0.00208 2.05987 R67 2.06369 0.00017 0.00001 0.00159 0.00160 2.06529 R68 2.06376 -0.00010 -0.00001 0.00090 0.00089 2.06465 R69 2.94165 0.00035 -0.00089 0.00411 0.00324 2.94489 R70 2.06547 0.00076 0.00037 0.00274 0.00312 2.06858 R71 2.67212 -0.00054 0.00056 -0.00246 -0.00185 2.67028 R72 2.90149 -0.00063 -0.00020 -0.00142 -0.00162 2.89987 R73 2.93178 -0.00017 -0.00056 0.00203 0.00147 2.93325 R74 2.06297 0.00059 0.00016 0.00297 0.00313 2.06610 R75 2.73581 -0.00013 0.00027 0.00107 0.00136 2.73717 R76 2.60114 0.00012 0.00015 0.00066 0.00082 2.60196 R77 2.90521 0.00018 0.00081 -0.00499 -0.00421 2.90099 R78 2.07618 0.00073 0.00046 0.00139 0.00185 2.07803 R79 2.69368 -0.00051 -0.00023 -0.00039 -0.00063 2.69305 R80 2.89760 -0.00116 -0.00035 -0.00221 -0.00259 2.89501 R81 2.07015 0.00045 0.00022 0.00254 0.00275 2.07291 R82 2.67186 0.00018 -0.00030 0.00078 0.00048 2.67234 R83 2.07368 0.00012 0.00016 0.00128 0.00143 2.07511 R84 1.84283 -0.00050 -0.00020 -0.00028 -0.00048 1.84234 R85 1.83478 0.00027 -0.00004 0.00031 0.00028 1.83506 R86 1.85040 -0.00050 -0.00017 -0.00035 -0.00052 1.84989 R87 2.54455 0.00063 -0.00022 0.00349 0.00327 2.54783 R88 2.28961 0.00048 0.00073 -0.00132 -0.00059 2.28903 R89 2.72269 -0.00047 0.00003 -0.00168 -0.00165 2.72104 R90 2.06425 0.00011 -0.00007 0.00187 0.00180 2.06606 R91 2.05913 0.00016 0.00000 0.00199 0.00199 2.06112 R92 2.06570 0.00016 -0.00006 0.00195 0.00189 2.06760 A1 2.15392 0.00023 0.00009 0.00071 0.00079 2.15471 A2 2.12951 0.00007 0.00005 0.00129 0.00134 2.13084 A3 1.99956 -0.00029 -0.00015 -0.00193 -0.00208 1.99748 A4 1.91660 -0.00016 -0.00085 0.00144 0.00059 1.91718 A5 1.89679 -0.00033 -0.00093 0.00227 0.00131 1.89810 A6 1.95227 -0.00086 -0.00062 -0.00370 -0.00430 1.94797 A7 1.88404 0.00017 0.00081 -0.00115 -0.00032 1.88372 A8 1.95842 0.00065 0.00151 0.00110 0.00261 1.96103 A9 1.85250 0.00057 0.00007 0.00013 0.00022 1.85272 A10 1.87432 0.00021 -0.00089 0.00566 0.00473 1.87905 A11 1.89234 -0.00017 0.00006 -0.00084 -0.00077 1.89157 A12 1.96350 -0.00034 -0.00011 -0.00312 -0.00323 1.96027 A13 1.91345 0.00002 0.00159 -0.00478 -0.00318 1.91026 A14 1.95763 0.00001 -0.00039 0.00115 0.00079 1.95841 A15 1.86167 0.00026 -0.00016 0.00159 0.00143 1.86310 A16 1.92945 0.00013 -0.00075 0.00534 0.00457 1.93401 A17 1.87534 -0.00002 -0.00053 0.00255 0.00201 1.87735 A18 1.94441 -0.00004 0.00057 -0.00272 -0.00213 1.94227 A19 1.90709 -0.00007 -0.00005 -0.00018 -0.00022 1.90687 A20 1.86929 -0.00001 0.00057 -0.00282 -0.00225 1.86704 A21 1.93860 0.00001 0.00017 -0.00208 -0.00192 1.93668 A22 2.12729 -0.00029 -0.00040 0.00007 -0.00035 2.12694 A23 2.06320 0.00031 0.00006 0.00253 0.00260 2.06580 A24 2.09252 -0.00002 0.00035 -0.00268 -0.00231 2.09021 A25 2.00789 0.00005 -0.00011 0.00098 0.00086 2.00875 A26 2.04463 0.00184 0.00072 0.00159 0.00231 2.04694 A27 1.87872 0.00035 0.00027 0.00130 0.00157 1.88029 A28 1.88258 -0.00013 0.00025 -0.00190 -0.00165 1.88093 A29 1.94922 -0.00092 -0.00020 -0.00267 -0.00287 1.94635 A30 2.15999 0.00020 0.00018 0.00185 0.00203 2.16202 A31 2.17398 0.00072 0.00002 0.00081 0.00083 2.17481 A32 2.01482 0.00016 0.00016 0.00072 0.00087 2.01570 A33 1.92561 0.00002 -0.00003 0.00004 0.00002 1.92562 A34 1.92431 0.00006 0.00000 0.00018 0.00018 1.92449 A35 1.83942 -0.00044 -0.00055 -0.00171 -0.00226 1.83716 A36 1.90445 0.00007 0.00025 0.00027 0.00053 1.90497 A37 1.93547 0.00014 0.00018 0.00043 0.00061 1.93608 A38 1.93414 0.00014 0.00013 0.00074 0.00086 1.93500 A39 1.88294 0.00005 0.00101 0.00075 0.00176 1.88470 A40 1.97275 0.00005 0.00035 -0.00364 -0.00341 1.96934 A41 1.92357 0.00226 -0.00019 0.00442 0.00420 1.92777 A42 1.83734 0.00054 -0.00120 0.00758 0.00642 1.84377 A43 1.86026 -0.00035 -0.00161 0.00820 0.00658 1.86683 A44 1.97886 -0.00256 0.00145 -0.01560 -0.01409 1.96477 A45 1.88859 -0.00025 -0.00003 -0.00046 -0.00050 1.88809 A46 1.91396 0.00050 -0.00023 0.00453 0.00411 1.91807 A47 1.97814 0.00208 -0.00015 0.00344 0.00342 1.98155 A48 1.90840 0.00002 -0.00174 0.00293 0.00124 1.90964 A49 1.84297 -0.00051 0.00044 -0.00431 -0.00389 1.83908 A50 1.92925 -0.00190 0.00161 -0.00629 -0.00463 1.92462 A51 1.93807 -0.00084 -0.00036 -0.00329 -0.00395 1.93412 A52 1.88059 0.00016 0.00080 -0.00376 -0.00288 1.87771 A53 1.97765 0.00015 0.00029 -0.00104 -0.00064 1.97701 A54 1.90248 0.00027 0.00138 -0.00241 -0.00098 1.90150 A55 1.93211 0.00057 -0.00144 0.00838 0.00706 1.93918 A56 1.82769 -0.00027 -0.00054 0.00194 0.00133 1.82902 A57 1.91808 -0.00014 -0.00011 -0.00193 -0.00227 1.91581 A58 1.86126 0.00033 0.00065 0.00237 0.00304 1.86430 A59 1.98388 0.00011 -0.00049 0.00149 0.00111 1.98499 A60 1.85376 0.00004 -0.00042 0.00191 0.00155 1.85531 A61 1.99450 -0.00012 0.00074 -0.00344 -0.00262 1.99188 A62 1.84086 -0.00018 -0.00036 0.00023 -0.00018 1.84068 A63 1.89380 0.00046 0.00024 0.00100 0.00124 1.89504 A64 1.91992 -0.00055 -0.00096 0.00365 0.00270 1.92263 A65 1.91049 0.00019 0.00135 -0.00484 -0.00351 1.90698 A66 1.90757 -0.00038 -0.00068 -0.00395 -0.00470 1.90286 A67 1.90530 0.00007 -0.00011 0.00244 0.00239 1.90768 A68 1.92638 0.00022 0.00016 0.00169 0.00189 1.92827 A69 1.98466 0.00019 -0.00087 0.00569 0.00476 1.98942 A70 2.12753 -0.00241 0.00010 -0.00535 -0.00525 2.12228 A71 1.89118 0.00051 0.00117 -0.00335 -0.00219 1.88900 A72 1.90960 0.00025 0.00087 -0.00170 -0.00082 1.90877 A73 2.04533 -0.00232 0.00047 -0.00382 -0.00343 2.04190 A74 2.09384 0.00121 0.00023 0.00195 0.00210 2.09594 A75 2.14269 0.00117 -0.00031 0.00294 0.00254 2.14524 A76 1.96300 0.00009 0.00145 -0.00105 0.00040 1.96340 A77 1.88047 -0.00021 0.00012 -0.00506 -0.00493 1.87555 A78 1.92731 0.00061 -0.00052 0.00488 0.00435 1.93166 A79 1.95248 -0.00157 -0.00088 0.00059 -0.00031 1.95217 A80 1.91564 0.00011 0.00035 0.00172 0.00207 1.91771 A81 1.86107 0.00039 0.00034 -0.00208 -0.00175 1.85932 A82 1.92500 0.00065 0.00062 -0.00038 0.00026 1.92526 A83 1.93740 -0.00058 -0.00010 -0.00098 -0.00108 1.93632 A84 1.97357 -0.00055 -0.00085 0.00123 0.00040 1.97396 A85 1.84659 0.00041 0.00111 -0.00993 -0.00883 1.83776 A86 1.82682 0.00099 0.00133 0.00290 0.00422 1.83103 A87 1.93286 0.00027 0.00143 -0.00020 0.00121 1.93406 A88 1.94883 -0.00056 -0.00294 0.00729 0.00434 1.95317 A89 1.92093 0.00063 0.00080 -0.00106 -0.00027 1.92067 A90 1.87140 -0.00016 0.00087 -0.00119 -0.00033 1.87107 A91 1.96031 0.00011 0.00002 -0.00206 -0.00205 1.95826 A92 1.88222 0.00006 -0.00088 0.00714 0.00627 1.88849 A93 1.88705 -0.00071 -0.00075 -0.00094 -0.00169 1.88536 A94 1.94065 0.00009 -0.00008 -0.00148 -0.00156 1.93908 A95 1.93770 -0.00094 0.00029 -0.00387 -0.00357 1.93413 A96 1.86759 0.00059 -0.00077 0.00907 0.00832 1.87590 A97 1.85163 -0.00020 -0.00183 0.00603 0.00418 1.85581 A98 1.88701 -0.00001 0.00025 -0.00010 0.00014 1.88715 A99 1.96855 0.00095 0.00128 -0.00353 -0.00225 1.96629 A100 1.94921 -0.00042 0.00065 -0.00697 -0.00633 1.94288 A101 1.87918 -0.00155 -0.00141 0.00690 0.00551 1.88469 A102 1.93597 0.00148 0.00239 -0.01037 -0.00802 1.92795 A103 1.92115 0.00001 -0.00026 0.00305 0.00278 1.92393 A104 1.91461 0.00060 -0.00195 0.00848 0.00654 1.92115 A105 1.88820 -0.00043 0.00013 -0.00440 -0.00428 1.88392 A106 1.92359 -0.00018 0.00097 -0.00323 -0.00223 1.92136 A107 1.98588 -0.00077 -0.00153 0.00509 0.00350 1.98939 A108 2.07612 0.00322 0.00093 0.00528 0.00621 2.08233 A109 1.87490 -0.00076 -0.00116 0.00421 0.00305 1.87795 A110 1.84162 0.00066 -0.00029 0.01086 0.01057 1.85219 A111 1.98733 -0.00171 0.00093 -0.01051 -0.00951 1.97782 A112 2.13202 0.00143 0.00030 0.00593 0.00630 2.13832 A113 2.16102 0.00037 -0.00047 0.00179 0.00139 2.16241 A114 2.01887 0.00117 -0.00024 0.00710 0.00686 2.02574 A115 1.83678 -0.00039 -0.00043 -0.00200 -0.00243 1.83436 A116 1.92261 0.00002 -0.00040 0.00199 0.00159 1.92420 A117 1.92059 0.00012 -0.00010 0.00158 0.00147 1.92207 A118 1.93818 0.00010 0.00036 -0.00086 -0.00049 1.93768 A119 1.93699 0.00002 0.00043 -0.00175 -0.00131 1.93568 A120 1.90791 0.00012 0.00010 0.00100 0.00110 1.90901 A121 1.87632 0.00025 0.00051 0.00320 0.00375 1.88007 A122 1.98232 -0.00021 -0.00068 -0.00483 -0.00565 1.97667 A123 1.92133 -0.00044 0.00116 -0.00716 -0.00596 1.91536 A124 1.84347 0.00016 0.00112 0.00005 0.00113 1.84460 A125 1.88633 0.00006 0.00027 -0.00065 -0.00040 1.88593 A126 1.94863 0.00022 -0.00223 0.00971 0.00759 1.95622 A127 1.93077 0.00007 0.00029 -0.00143 -0.00116 1.92962 A128 1.90851 -0.00017 -0.00103 0.00221 0.00093 1.90943 A129 1.95969 -0.00027 0.00014 -0.00155 -0.00126 1.95844 A130 1.88643 0.00009 0.00056 0.00080 0.00148 1.88790 A131 1.88776 -0.00012 -0.00073 0.00322 0.00245 1.89021 A132 1.88879 0.00041 0.00081 -0.00322 -0.00237 1.88643 A133 1.94839 0.00010 -0.00006 -0.01012 -0.01054 1.93784 A134 1.89839 -0.00020 0.00016 0.00098 0.00123 1.89962 A135 1.88598 -0.00002 -0.00078 0.00296 0.00231 1.88829 A136 1.90352 0.00012 0.00052 0.00296 0.00354 1.90706 A137 1.91283 -0.00004 0.00004 0.00245 0.00264 1.91547 A138 1.91452 0.00004 0.00011 0.00084 0.00087 1.91538 A139 1.92844 -0.00038 -0.00095 -0.00590 -0.00735 1.92108 A140 1.85843 0.00011 0.00060 -0.00249 -0.00184 1.85659 A141 1.94471 0.00152 0.00151 0.00775 0.00945 1.95416 A142 1.85553 0.00046 0.00190 -0.00868 -0.00673 1.84880 A143 2.02092 -0.00101 -0.00135 0.00861 0.00745 2.02837 A144 1.84429 -0.00068 -0.00154 -0.00089 -0.00249 1.84181 A145 1.87737 -0.00062 0.00065 -0.01007 -0.00929 1.86808 A146 1.97263 0.00031 -0.00246 0.01351 0.01090 1.98353 A147 1.89591 0.00072 0.00185 0.00366 0.00545 1.90136 A148 1.87532 0.00008 -0.00009 -0.01477 -0.01504 1.86028 A149 1.91538 0.00010 -0.00029 0.00770 0.00747 1.92285 A150 1.92617 -0.00061 0.00034 -0.00032 0.00011 1.92628 A151 2.01120 0.00001 -0.00075 0.00519 0.00452 2.01573 A152 1.86208 -0.00040 -0.00069 0.00100 0.00031 1.86238 A153 1.86174 -0.00043 0.00103 -0.00651 -0.00548 1.85626 A154 1.88451 0.00206 0.00207 0.00130 0.00337 1.88788 A155 1.92675 -0.00091 0.00015 -0.00349 -0.00323 1.92352 A156 2.19209 0.00012 0.00005 0.00277 0.00292 2.19501 A157 2.16362 0.00081 0.00000 0.00017 0.00027 2.16389 A158 2.01680 -0.00003 0.00036 -0.00053 -0.00017 2.01664 A159 1.92421 0.00018 -0.00014 0.00165 0.00151 1.92572 A160 1.84358 -0.00035 -0.00071 -0.00027 -0.00098 1.84259 A161 1.92802 -0.00010 -0.00011 0.00003 -0.00008 1.92794 A162 1.93342 0.00009 0.00033 -0.00060 -0.00027 1.93315 A163 1.90324 0.00003 0.00030 -0.00049 -0.00018 1.90305 A164 1.93110 0.00014 0.00030 -0.00029 0.00001 1.93110 D1 -0.00209 -0.00011 -0.00241 0.00661 0.00421 0.00212 D2 3.11936 0.00003 -0.00114 0.00223 0.00109 3.12044 D3 3.11703 -0.00015 -0.00285 0.01034 0.00750 3.12453 D4 -0.04471 -0.00001 -0.00158 0.00596 0.00437 -0.04034 D5 -0.33388 -0.00007 0.00242 -0.01080 -0.00839 -0.34227 D6 2.82866 -0.00004 0.00283 -0.01431 -0.01148 2.81718 D7 3.12006 -0.00002 0.00387 -0.02161 -0.01773 3.10233 D8 -0.02299 0.00004 0.00502 -0.02412 -0.01911 -0.04209 D9 -0.04216 -0.00005 0.00347 -0.01816 -0.01469 -0.05685 D10 3.09798 0.00001 0.00461 -0.02067 -0.01606 3.08192 D11 0.92431 0.00001 -0.00307 0.01646 0.01338 0.93769 D12 -1.14193 -0.00005 -0.00449 0.01946 0.01497 -1.12696 D13 3.08663 -0.00006 -0.00426 0.01989 0.01562 3.10225 D14 -1.13299 0.00009 -0.00303 0.01569 0.01267 -1.12032 D15 3.08395 0.00004 -0.00444 0.01869 0.01425 3.09821 D16 1.02933 0.00003 -0.00422 0.01912 0.01490 1.04423 D17 3.11065 0.00010 -0.00219 0.01627 0.01409 3.12474 D18 1.04441 0.00005 -0.00360 0.01927 0.01568 1.06008 D19 -1.01021 0.00004 -0.00338 0.01970 0.01632 -0.99389 D20 0.90688 0.00002 0.00033 -0.00098 -0.00067 0.90621 D21 -1.17096 0.00031 0.00140 -0.00331 -0.00192 -1.17288 D22 3.00931 -0.00086 -0.00085 -0.00407 -0.00494 3.00437 D23 -2.74113 0.00005 0.00634 -0.03045 -0.02412 -2.76525 D24 -0.57808 -0.00033 0.00590 -0.03055 -0.02465 -0.60273 D25 1.47596 0.00057 0.00776 -0.03126 -0.02349 1.45247 D26 0.79661 0.00004 0.00297 -0.01679 -0.01384 0.78277 D27 2.87633 0.00001 0.00216 -0.01243 -0.01027 2.86606 D28 -1.27974 -0.00001 0.00238 -0.01501 -0.01263 -1.29237 D29 2.84916 -0.00003 0.00338 -0.01717 -0.01381 2.83535 D30 -1.35430 -0.00006 0.00258 -0.01281 -0.01024 -1.36454 D31 0.77281 -0.00008 0.00279 -0.01539 -0.01260 0.76021 D32 -1.36929 0.00031 0.00398 -0.01759 -0.01362 -1.38291 D33 0.71044 0.00029 0.00318 -0.01323 -0.01005 0.70039 D34 2.83755 0.00026 0.00339 -0.01581 -0.01241 2.82514 D35 -0.78843 -0.00005 -0.00183 0.01008 0.00827 -0.78015 D36 1.32694 -0.00002 -0.00335 0.01604 0.01267 1.33961 D37 -2.86110 0.00019 -0.00173 0.01187 0.01014 -2.85096 D38 -0.25786 0.00027 -0.00040 0.00815 0.00776 -0.25010 D39 2.90421 0.00013 -0.00168 0.01255 0.01087 2.91508 D40 -2.31826 0.00027 0.00073 0.00197 0.00269 -2.31557 D41 0.84381 0.00012 -0.00056 0.00637 0.00581 0.84962 D42 1.86349 0.00030 0.00022 0.00622 0.00643 1.86992 D43 -1.25763 0.00016 -0.00107 0.01062 0.00954 -1.24808 D44 -1.19367 0.00001 0.00125 -0.00763 -0.00638 -1.20005 D45 2.97762 -0.00013 0.00147 -0.01076 -0.00928 2.96834 D46 0.89637 -0.00004 0.00108 -0.00763 -0.00655 0.88983 D47 2.31144 0.00051 -0.00654 0.03818 0.03168 2.34312 D48 -1.88578 0.00000 -0.00779 0.03614 0.02831 -1.85747 D49 0.23374 0.00004 -0.00734 0.03745 0.03011 0.26384 D50 -3.13353 0.00003 0.00060 -0.00044 0.00016 -3.13338 D51 0.00952 -0.00003 -0.00055 0.00210 0.00154 0.01107 D52 -1.06429 -0.00008 0.00005 -0.00125 -0.00121 -1.06550 D53 1.04051 0.00006 0.00034 -0.00076 -0.00042 1.04009 D54 3.12857 0.00001 0.00017 -0.00079 -0.00062 3.12795 D55 -2.74595 -0.00043 -0.00499 0.03012 0.02511 -2.72084 D56 1.44354 0.00018 -0.00357 0.02742 0.02387 1.46741 D57 -0.66498 0.00011 -0.00328 0.02628 0.02298 -0.64200 D58 1.51315 -0.00115 -0.00435 0.02242 0.01807 1.53122 D59 -0.58055 -0.00054 -0.00293 0.01972 0.01683 -0.56372 D60 -2.68907 -0.00061 -0.00265 0.01858 0.01594 -2.67313 D61 -0.72132 0.00040 -0.00645 0.04272 0.03628 -0.68503 D62 -2.81501 0.00101 -0.00503 0.04003 0.03504 -2.77998 D63 1.35965 0.00093 -0.00474 0.03888 0.03415 1.39380 D64 -0.54086 0.00023 0.00255 -0.02406 -0.02155 -0.56241 D65 -2.59189 -0.00019 0.00189 -0.02776 -0.02585 -2.61775 D66 1.66445 0.00122 0.00382 -0.03426 -0.03038 1.63407 D67 2.37539 -0.00123 -0.00896 -0.02283 -0.03182 2.34357 D68 -0.81996 0.00015 0.00740 -0.00104 0.00632 -0.81364 D69 -1.86899 -0.00019 -0.00877 -0.01502 -0.02377 -1.89275 D70 1.21884 0.00118 0.00759 0.00677 0.01437 1.23322 D71 0.14429 -0.00112 -0.01045 -0.00908 -0.01950 0.12478 D72 -3.05106 0.00026 0.00591 0.01271 0.01863 -3.03243 D73 1.47175 -0.00005 -0.00518 0.04889 0.04367 1.51541 D74 -0.61056 0.00001 -0.00716 0.05608 0.04891 -0.56165 D75 -2.62410 0.00015 -0.00717 0.05666 0.04945 -2.57465 D76 -0.60862 -0.00022 -0.00292 0.04301 0.04008 -0.56854 D77 -2.69093 -0.00016 -0.00490 0.05020 0.04533 -2.64560 D78 1.57871 -0.00001 -0.00491 0.05077 0.04587 1.62458 D79 -2.77371 0.00038 -0.00475 0.04529 0.04052 -2.73319 D80 1.42717 0.00044 -0.00672 0.05247 0.04577 1.47294 D81 -0.58637 0.00059 -0.00673 0.05305 0.04630 -0.54007 D82 1.18120 0.00057 0.00044 -0.00465 -0.00435 1.17685 D83 -0.88695 0.00056 0.00165 -0.00854 -0.00693 -0.89388 D84 -2.90863 0.00225 0.00123 -0.00145 -0.00031 -2.90894 D85 1.72123 0.00089 -0.00835 0.04242 0.03402 1.75525 D86 -2.49761 0.00140 -0.00819 0.04100 0.03278 -2.46483 D87 -0.43550 0.00015 -0.00917 0.03875 0.02966 -0.40584 D88 -0.46114 -0.00014 0.00180 -0.04460 -0.04279 -0.50392 D89 1.54101 0.00001 0.00159 -0.04204 -0.04047 1.50054 D90 -2.72129 0.00006 0.00129 -0.03945 -0.03815 -2.75945 D91 1.60802 -0.00028 0.00344 -0.05271 -0.04928 1.55873 D92 -2.67302 -0.00013 0.00323 -0.05014 -0.04697 -2.71999 D93 -0.65214 -0.00008 0.00293 -0.04756 -0.04465 -0.69679 D94 -2.67376 -0.00013 0.00278 -0.04713 -0.04432 -2.71808 D95 -0.67161 0.00001 0.00258 -0.04457 -0.04200 -0.71362 D96 1.34927 0.00007 0.00227 -0.04198 -0.03969 1.30958 D97 -1.26076 -0.00012 0.00635 -0.04546 -0.03900 -1.29976 D98 0.92977 -0.00067 0.00495 -0.04396 -0.03912 0.89065 D99 2.97766 -0.00022 0.00556 -0.04159 -0.03602 2.94164 D100 -1.00578 0.00032 0.00162 0.01538 0.01697 -0.98881 D101 1.07179 0.00032 0.00092 0.01640 0.01723 1.08903 D102 -3.11577 0.00030 0.00046 0.01796 0.01837 -3.09740 D103 -3.01270 -0.00001 0.00114 0.01253 0.01369 -2.99901 D104 -0.93513 -0.00001 0.00044 0.01354 0.01396 -0.92118 D105 1.16049 -0.00003 -0.00002 0.01510 0.01509 1.17559 D106 1.24862 0.00025 0.00146 0.01288 0.01434 1.26295 D107 -2.95700 0.00025 0.00076 0.01389 0.01460 -2.94240 D108 -0.86138 0.00023 0.00030 0.01545 0.01574 -0.84564 D109 1.42743 -0.00022 0.00458 -0.03071 -0.02620 1.40123 D110 -0.79354 -0.00001 0.00452 -0.02625 -0.02166 -0.81520 D111 -2.82290 0.00013 0.00488 -0.02690 -0.02203 -2.84493 D112 2.29572 -0.00196 -0.00205 0.00509 0.00306 2.29878 D113 -1.89246 -0.00133 -0.00392 0.01367 0.00974 -1.88272 D114 0.24113 -0.00055 -0.00125 0.00468 0.00343 0.24456 D115 0.00683 0.00008 0.00180 0.02796 0.02977 0.03659 D116 -3.07938 -0.00133 -0.01505 0.00554 -0.00952 -3.08890 D117 -2.78527 0.00109 -0.01059 0.02997 0.01939 -2.76588 D118 1.38944 -0.00011 -0.01150 0.03340 0.02191 1.41135 D119 -0.70948 0.00002 -0.01161 0.03499 0.02338 -0.68609 D120 1.40592 0.00073 -0.01079 0.02813 0.01737 1.42329 D121 -0.70255 -0.00046 -0.01170 0.03156 0.01989 -0.68266 D122 -2.80147 -0.00034 -0.01181 0.03315 0.02137 -2.78011 D123 -0.74520 0.00056 -0.01060 0.02468 0.01409 -0.73111 D124 -2.85368 -0.00064 -0.01150 0.02811 0.01661 -2.83706 D125 1.33059 -0.00052 -0.01161 0.02970 0.01809 1.34868 D126 1.20851 0.00026 0.00481 -0.02480 -0.01996 1.18854 D127 -0.86217 0.00008 0.00476 -0.02264 -0.01786 -0.88002 D128 -2.90768 -0.00085 0.00376 -0.02090 -0.01712 -2.92479 D129 2.36212 0.00015 -0.01249 0.06395 0.05148 2.41360 D130 -0.85727 0.00135 0.00410 0.02549 0.02957 -0.82770 D131 -1.86933 -0.00072 -0.01261 0.05690 0.04431 -1.82502 D132 1.19446 0.00047 0.00398 0.01843 0.02240 1.21686 D133 0.20969 0.00000 -0.01164 0.05753 0.04590 0.25559 D134 -3.00970 0.00119 0.00494 0.01906 0.02399 -2.98571 D135 1.45253 0.00031 -0.00304 0.00138 -0.00167 1.45086 D136 -0.59033 -0.00001 -0.00292 -0.00589 -0.00881 -0.59914 D137 -2.72722 -0.00008 -0.00343 -0.00192 -0.00535 -2.73258 D138 -0.59451 -0.00019 -0.00410 -0.00243 -0.00654 -0.60105 D139 -2.63737 -0.00051 -0.00398 -0.00970 -0.01368 -2.65106 D140 1.50892 -0.00058 -0.00449 -0.00573 -0.01023 1.49870 D141 -2.73282 0.00057 -0.00069 -0.00545 -0.00614 -2.73896 D142 1.50750 0.00025 -0.00057 -0.01272 -0.01328 1.49422 D143 -0.62938 0.00017 -0.00108 -0.00875 -0.00983 -0.63921 D144 -0.50171 0.00029 0.00429 0.00585 0.01016 -0.49155 D145 -2.61268 0.00066 0.00402 0.00446 0.00849 -2.60419 D146 1.57853 0.00004 0.00306 -0.00093 0.00212 1.58065 D147 -2.68800 0.00180 0.01187 0.02425 0.03611 -2.65189 D148 -0.58719 0.00150 0.01322 0.01695 0.03016 -0.55703 D149 1.44118 0.00255 0.01394 0.02493 0.03888 1.48006 D150 1.01017 0.00029 -0.00320 0.01292 0.00972 1.01989 D151 3.06563 0.00012 -0.00320 0.01608 0.01288 3.07850 D152 -1.13432 -0.00018 -0.00376 0.01565 0.01191 -1.12241 D153 3.04629 0.00048 -0.00222 0.01499 0.01277 3.05905 D154 -1.18144 0.00031 -0.00222 0.01815 0.01592 -1.16552 D155 0.90179 0.00001 -0.00278 0.01772 0.01495 0.91675 D156 -1.13685 0.00022 -0.00324 0.01674 0.01350 -1.12335 D157 0.91861 0.00004 -0.00323 0.01990 0.01666 0.93527 D158 3.00185 -0.00025 -0.00380 0.01947 0.01569 3.01754 D159 0.87902 -0.00018 0.00914 -0.04779 -0.03865 0.84037 D160 3.00191 0.00019 0.00964 -0.05107 -0.04143 2.96049 D161 -1.21818 -0.00011 0.00807 -0.04380 -0.03573 -1.25392 D162 -2.42965 0.00071 0.01196 -0.03370 -0.02172 -2.45137 D163 -0.35589 0.00008 0.01044 -0.02621 -0.01575 -0.37164 D164 1.72137 -0.00019 0.00999 -0.02835 -0.01835 1.70302 D165 1.80993 0.00053 0.01258 -0.04244 -0.02985 1.78007 D166 -2.39949 -0.00010 0.01106 -0.03495 -0.02389 -2.42338 D167 -0.32224 -0.00036 0.01061 -0.03709 -0.02648 -0.34872 D168 -0.35417 0.00044 0.01068 -0.03106 -0.02036 -0.37454 D169 1.71959 -0.00019 0.00916 -0.02357 -0.01440 1.70519 D170 -2.48634 -0.00046 0.00871 -0.02570 -0.01699 -2.50333 D171 -3.07250 -0.00048 0.00554 -0.03855 -0.03301 -3.10550 D172 1.08581 0.00026 0.00565 -0.03570 -0.03004 1.05577 D173 -1.04361 -0.00011 0.00388 -0.02779 -0.02393 -1.06754 D174 2.71700 0.00167 0.00024 0.07448 0.07483 2.79183 D175 -1.49901 0.00156 -0.00090 0.05760 0.05653 -1.44248 D176 0.64484 0.00151 -0.00081 0.06896 0.06820 0.71304 D177 3.11412 0.00046 0.00665 -0.01729 -0.01060 3.10352 D178 0.05181 -0.00081 -0.01026 0.02171 0.01142 0.06322 D179 3.11395 0.00002 0.00134 -0.00455 -0.00322 3.11073 D180 -1.07880 -0.00008 0.00131 -0.00569 -0.00438 -1.08318 D181 1.02598 0.00016 0.00112 -0.00215 -0.00103 1.02495 D182 -2.57669 -0.00010 -0.00554 -0.00316 -0.00866 -2.58535 D183 1.57767 -0.00017 -0.00292 -0.00514 -0.00803 1.56964 D184 -0.51707 0.00045 -0.00310 -0.00033 -0.00342 -0.52050 D185 1.67368 -0.00034 -0.00685 -0.00252 -0.00923 1.66444 D186 -0.45515 -0.00041 -0.00423 -0.00451 -0.00861 -0.46375 D187 -2.54990 0.00021 -0.00442 0.00030 -0.00400 -2.55389 D188 -0.52589 -0.00013 -0.00428 -0.00600 -0.01025 -0.53613 D189 -2.65471 -0.00020 -0.00166 -0.00799 -0.00962 -2.66433 D190 1.53373 0.00043 -0.00185 -0.00318 -0.00501 1.52872 D191 -0.65544 -0.00008 0.00203 -0.00501 -0.00292 -0.65836 D192 -2.70742 -0.00037 0.00107 -0.00631 -0.00513 -2.71255 D193 1.52959 -0.00066 0.00125 -0.01060 -0.00930 1.52030 D194 -1.54473 -0.00014 -0.02823 0.15437 0.12609 -1.41864 D195 1.55728 0.00048 -0.01437 0.13936 0.12494 1.68221 D196 0.49986 -0.00004 -0.02682 0.15386 0.12706 0.62691 D197 -2.68133 0.00057 -0.01295 0.13885 0.12591 -2.55542 D198 2.51998 0.00031 -0.02654 0.15891 0.13241 2.65239 D199 -0.66120 0.00093 -0.01268 0.14390 0.13126 -0.52994 D200 1.66308 0.00018 -0.00460 0.04589 0.04117 1.70425 D201 -0.43814 0.00010 -0.00532 0.04789 0.04256 -0.39558 D202 -2.51548 0.00017 -0.00510 0.04466 0.03950 -2.47599 D203 -0.41260 0.00012 -0.00483 0.04439 0.03948 -0.37311 D204 -2.51381 0.00005 -0.00555 0.04639 0.04087 -2.47295 D205 1.69203 0.00012 -0.00533 0.04316 0.03781 1.72984 D206 -2.50933 -0.00011 -0.00524 0.04794 0.04264 -2.46668 D207 1.67265 -0.00019 -0.00596 0.04995 0.04402 1.71667 D208 -0.40470 -0.00011 -0.00574 0.04671 0.04096 -0.36374 D209 1.13076 0.00004 0.00274 -0.01227 -0.00973 1.12104 D210 -0.97221 0.00000 0.00266 -0.01232 -0.00976 -0.98197 D211 -3.01277 -0.00013 0.00278 -0.01484 -0.01218 -3.02495 D212 0.57999 0.00021 0.00021 0.00554 0.00568 0.58567 D213 2.71535 0.00004 0.00017 0.00497 0.00511 2.72046 D214 -1.52814 0.00031 0.00087 0.00593 0.00690 -1.52124 D215 -0.64372 -0.00034 0.00308 -0.05782 -0.05466 -0.69838 D216 1.36413 0.00008 0.00517 -0.07239 -0.06720 1.29693 D217 -2.91629 0.00010 0.00446 -0.07094 -0.06641 -2.98271 D218 1.45448 -0.00045 0.00359 -0.06103 -0.05745 1.39703 D219 -2.82085 -0.00003 0.00569 -0.07560 -0.06999 -2.89084 D220 -0.81809 -0.00001 0.00497 -0.07414 -0.06920 -0.88729 D221 -2.73258 -0.00035 0.00407 -0.05671 -0.05259 -2.78517 D222 -0.72472 0.00007 0.00616 -0.07128 -0.06513 -0.78985 D223 1.27804 0.00009 0.00544 -0.06982 -0.06435 1.21369 D224 -2.94401 0.00020 -0.00583 0.04602 0.04033 -2.90367 D225 -0.81731 0.00028 -0.00637 0.03699 0.03049 -0.78682 D226 1.27210 0.00042 -0.00563 0.04265 0.03700 1.30910 D227 -0.97394 0.00095 0.00246 0.05389 0.05640 -0.91754 D228 1.09443 0.00043 0.00177 0.03973 0.04143 1.13586 D229 -3.10087 0.00025 0.00156 0.03992 0.04147 -3.05941 D230 -2.98362 0.00076 0.00119 0.06455 0.06581 -2.91781 D231 -0.91525 0.00023 0.00049 0.05039 0.05084 -0.86441 D232 1.17263 0.00006 0.00028 0.05058 0.05088 1.22351 D233 1.25753 0.00187 0.00258 0.06672 0.06933 1.32686 D234 -2.95728 0.00134 0.00188 0.05256 0.05436 -2.90293 D235 -0.86940 0.00117 0.00167 0.05274 0.05439 -0.81501 D236 1.15245 0.00085 0.01172 -0.01898 -0.00737 1.14508 D237 -1.07093 0.00088 0.01285 -0.02516 -0.01219 -1.08312 D238 -3.11923 0.00134 0.01231 -0.01859 -0.00628 -3.12552 D239 3.09818 0.00017 0.00921 -0.02059 -0.01138 3.08680 D240 -0.00460 -0.00042 -0.00438 -0.00594 -0.01033 -0.01492 D241 1.03708 0.00003 -0.00052 0.00327 0.00275 1.03983 D242 3.12665 0.00003 -0.00062 0.00328 0.00266 3.12931 D243 -1.06771 -0.00006 -0.00074 0.00279 0.00205 -1.06566 Item Value Threshold Converged? Maximum Force 0.003223 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.590383 0.001800 NO RMS Displacement 0.117857 0.001200 NO Predicted change in Energy=-1.021502D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:13:38 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.439894 -0.223232 -0.735196 2 6 0 5.583899 0.747801 0.415995 3 6 0 5.860287 2.050508 -0.331223 4 6 0 7.395898 2.240869 -0.391473 5 6 0 8.079218 0.955611 -0.769886 6 1 0 5.412501 2.874753 0.234360 7 1 0 7.606202 3.002485 -1.156761 8 1 0 9.123684 0.966645 -1.059977 9 1 0 6.093177 0.760488 1.387697 10 8 0 6.125035 -0.361312 -0.359794 11 8 0 4.230309 0.508048 0.535884 12 8 0 5.268390 2.068801 -1.615986 13 1 0 5.443541 1.210162 -2.034609 14 8 0 7.920378 2.634030 0.879182 15 1 0 7.609260 3.536174 1.062137 16 6 0 8.107982 -1.501131 -1.130789 17 8 0 7.288980 -2.556994 -0.969244 18 8 0 9.245111 -1.568743 -1.547257 19 6 0 7.851271 -3.835862 -1.315859 20 1 0 8.132987 -3.853276 -2.372428 21 1 0 8.735558 -4.038756 -0.705513 22 1 0 7.063212 -4.560916 -1.110904 23 6 0 2.605732 0.253953 2.314904 24 6 0 1.421214 -0.244461 0.287051 25 6 0 2.257793 -1.511677 -0.054669 26 6 0 3.378711 -1.731479 0.994299 27 6 0 3.808370 -0.381526 1.585644 28 1 0 2.563002 -0.166141 3.327347 29 1 0 2.715486 -1.351050 -1.035314 30 1 0 2.932312 -2.303590 1.822388 31 1 0 4.630181 -0.518393 2.294802 32 1 0 1.917168 0.623602 -0.161002 33 8 0 1.353452 -0.073320 1.708776 34 8 0 0.133294 -0.260159 -0.261574 35 8 0 1.463960 -2.685355 -0.211279 36 1 0 1.179445 -2.979509 0.669507 37 8 0 4.444144 -2.518760 0.526705 38 1 0 5.041158 -1.967367 -0.013467 39 6 0 2.809781 1.772011 2.466873 40 8 0 1.775222 2.553310 2.167739 41 8 0 3.871141 2.206197 2.859743 42 6 0 -2.098919 0.460586 0.283090 43 6 0 -3.617218 -0.975392 -0.878164 44 6 0 -3.080252 -2.043564 0.102427 45 6 0 -1.551024 -2.024604 0.112322 46 6 0 -1.013378 -0.608700 0.524184 47 1 0 -2.789749 0.426981 1.136097 48 1 0 -3.409266 -3.023862 -0.272286 49 1 0 -1.215931 -2.751878 0.868967 50 1 0 -0.761241 -0.597967 1.584180 51 1 0 -3.625069 -1.355173 -1.904264 52 8 0 -2.808439 0.194722 -0.926929 53 8 0 -4.923807 -0.692528 -0.439792 54 8 0 -3.530141 -1.827128 1.429101 55 1 0 -4.492189 -1.674387 1.392836 56 8 0 -1.142425 -2.404915 -1.178757 57 1 0 -0.166445 -2.424291 -1.159558 58 6 0 -1.514529 1.863866 0.254715 59 8 0 -2.031134 2.632414 -0.707806 60 8 0 -0.736377 2.265869 1.100141 61 6 0 -1.552758 3.994934 -0.757670 62 1 0 -2.058164 4.442206 -1.613645 63 1 0 -1.808121 4.519535 0.166467 64 1 0 -0.468854 4.008054 -0.894326 65 6 0 -7.304953 -0.509875 -0.761970 66 6 0 -6.885479 1.429617 0.623290 67 6 0 -5.875350 2.053500 -0.376587 68 6 0 -5.833582 1.255643 -1.687439 69 6 0 -5.904060 -0.245820 -1.391487 70 1 0 -7.999858 -0.733880 -1.577556 71 1 0 -4.875525 2.051848 0.081197 72 1 0 -6.756631 1.499667 -2.227530 73 1 0 -5.790345 -0.823784 -2.318228 74 1 0 -6.368241 0.787205 1.341027 75 8 0 -7.841575 0.618373 -0.101813 76 8 0 -7.582741 2.387633 1.324630 77 1 0 -7.702597 3.144469 0.721873 78 8 0 -6.281414 3.393634 -0.641287 79 1 0 -5.777022 3.683702 -1.418737 80 8 0 -4.779145 1.677491 -2.530051 81 1 0 -3.931784 1.463259 -2.089180 82 6 0 -7.237573 -1.737592 0.156180 83 8 0 -7.325660 -2.868999 -0.571789 84 8 0 -7.082397 -1.715705 1.357300 85 1 0 0.976991 2.038775 1.909903 86 6 0 -7.203520 -4.096415 0.171098 87 1 0 -7.987813 -4.160812 0.930087 88 1 0 -7.310127 -4.895303 -0.563771 89 1 0 -6.226976 -4.151166 0.661479 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1249884 0.0231446 0.0212084 Leave Link 202 at Thu Mar 27 06:13:38 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7752.9542123344 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:13:38 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 715 715 715 715 728 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:13:41 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:13:41 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= -0.001993 0.003082 0.000902 Rot= 1.000000 -0.000453 0.000291 0.000480 Ang= -0.08 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.87648784199 Leave Link 401 at Thu Mar 27 06:13:46 2014, MaxMem= 1048576000 cpu: 43.5 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.92672331956 DIIS: error= 2.92D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.92672331956 IErMin= 1 ErrMin= 2.92D-03 ErrMax= 2.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-02 BMatP= 2.92D-02 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.92D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.415 Goal= None Shift= 0.000 GapD= 1.415 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.46D-04 MaxDP=2.21D-02 OVMax= 2.51D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.46D-04 CP: 9.99D-01 E= -2856.97964047567 Delta-E= -0.052917156114 Rises=F Damp=F DIIS: error= 4.32D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97964047567 IErMin= 2 ErrMin= 4.32D-04 ErrMax= 4.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-04 BMatP= 2.92D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.32D-03 Coeff-Com: -0.500D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.498D-01 0.105D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=6.98D-05 MaxDP=5.46D-03 DE=-5.29D-02 OVMax= 5.03D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.50D-05 CP: 9.99D-01 1.07D+00 E= -2856.97948031974 Delta-E= 0.000160155929 Rises=F Damp=F DIIS: error= 7.82D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97964047567 IErMin= 2 ErrMin= 4.32D-04 ErrMax= 7.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 6.28D-04 IDIUse=3 WtCom= 2.63D-01 WtEn= 7.37D-01 Coeff-Com: -0.479D-01 0.652D+00 0.396D+00 Coeff-En: 0.000D+00 0.558D+00 0.442D+00 Coeff: -0.126D-01 0.583D+00 0.430D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.55D-05 MaxDP=3.76D-03 DE= 1.60D-04 OVMax= 3.86D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.05D-05 CP: 9.99D-01 1.09D+00 3.78D-01 E= -2856.98035717761 Delta-E= -0.000876857866 Rises=F Damp=F DIIS: error= 2.54D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.98035717761 IErMin= 4 ErrMin= 2.54D-04 ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-04 BMatP= 6.28D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 Coeff-Com: -0.199D-01 0.231D+00 0.265D+00 0.525D+00 Coeff-En: 0.000D+00 0.000D+00 0.633D-01 0.937D+00 Coeff: -0.198D-01 0.230D+00 0.264D+00 0.526D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=1.35D-03 DE=-8.77D-04 OVMax= 1.52D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 7.85D-06 CP: 9.99D-01 1.09D+00 4.94D-01 6.67D-01 E= -2856.98043229322 Delta-E= -0.000075115611 Rises=F Damp=F DIIS: error= 7.98D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.98043229322 IErMin= 5 ErrMin= 7.98D-05 ErrMax= 7.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 1.13D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-02 0.499D-01 0.115D+00 0.364D+00 0.476D+00 Coeff: -0.563D-02 0.499D-01 0.115D+00 0.364D+00 0.476D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.18D-06 MaxDP=4.74D-04 DE=-7.51D-05 OVMax= 5.57D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.98033045159 Delta-E= 0.000101841631 Rises=F Damp=F DIIS: error= 7.90D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98033045159 IErMin= 1 ErrMin= 7.90D-05 ErrMax= 7.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-06 BMatP= 7.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.18D-06 MaxDP=4.74D-04 DE= 1.02D-04 OVMax= 3.19D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.40D-05 CP: 1.00D+00 E= -2856.98033616019 Delta-E= -0.000005708607 Rises=F Damp=F DIIS: error= 3.65D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.98033616019 IErMin= 2 ErrMin= 3.65D-05 ErrMax= 3.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-06 BMatP= 7.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D+00 0.784D+00 Coeff: 0.216D+00 0.784D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.09D-06 MaxDP=3.43D-04 DE=-5.71D-06 OVMax= 5.68D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.09D-06 CP: 1.00D+00 1.00D+00 E= -2856.98033496744 Delta-E= 0.000001192755 Rises=F Damp=F DIIS: error= 6.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.98033616019 IErMin= 2 ErrMin= 3.65D-05 ErrMax= 6.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-06 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-02 0.585D+00 0.411D+00 Coeff: 0.335D-02 0.585D+00 0.411D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=2.45D-04 DE= 1.19D-06 OVMax= 4.04D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.66D-07 CP: 1.00D+00 1.01D+00 4.46D-01 E= -2856.98033736780 Delta-E= -0.000002400358 Rises=F Damp=F DIIS: error= 8.82D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.98033736780 IErMin= 4 ErrMin= 8.82D-06 ErrMax= 8.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-08 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-02 0.348D+00 0.260D+00 0.397D+00 Coeff: -0.437D-02 0.348D+00 0.260D+00 0.397D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.40D-07 MaxDP=3.37D-05 DE=-2.40D-06 OVMax= 5.72D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.01D+00 4.45D-01 4.65D-01 E= -2856.98033743124 Delta-E= -0.000000063441 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.98033743124 IErMin= 5 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-09 BMatP= 8.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-02 0.153D+00 0.116D+00 0.214D+00 0.519D+00 Coeff: -0.252D-02 0.153D+00 0.116D+00 0.214D+00 0.519D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.27D-08 MaxDP=4.86D-06 DE=-6.34D-08 OVMax= 8.61D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.86D-08 CP: 1.00D+00 1.01D+00 4.43D-01 4.79D-01 7.49D-01 E= -2856.98033743285 Delta-E= -0.000000001606 Rises=F Damp=F DIIS: error= 2.79D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.98033743285 IErMin= 6 ErrMin= 2.79D-07 ErrMax= 2.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 2.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.780D-03 0.392D-01 0.298D-01 0.635D-01 0.247D+00 0.621D+00 Coeff: -0.780D-03 0.392D-01 0.298D-01 0.635D-01 0.247D+00 0.621D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=1.37D-06 DE=-1.61D-09 OVMax= 2.53D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.62D-08 CP: 1.00D+00 1.01D+00 4.44D-01 4.82D-01 7.81D-01 CP: 8.36D-01 E= -2856.98033743315 Delta-E= -0.000000000306 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.98033743315 IErMin= 7 ErrMin= 1.75D-07 ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-11 BMatP= 1.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-03 0.311D-02 0.245D-02 0.928D-02 0.795D-01 0.387D+00 Coeff-Com: 0.519D+00 Coeff: -0.133D-03 0.311D-02 0.245D-02 0.928D-02 0.795D-01 0.387D+00 Coeff: 0.519D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=9.19D-09 MaxDP=8.22D-07 DE=-3.06D-10 OVMax= 1.56D-06 SCF Done: E(RB3LYP) = -2856.98033743 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0087 KE= 2.832445892660D+03 PE=-2.219866817466D+04 EE= 8.756287732233D+03 Leave Link 502 at Thu Mar 27 06:16:47 2014, MaxMem= 1048576000 cpu: 1441.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 06:16:48 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 06:16:48 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 Thu Mar 27 06:17:42 2014, MaxMem= 1048576000 cpu: 428.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.73794566D-01-1.09242869D+00-1.05043153D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096697 0.000360834 -0.000338964 2 6 -0.000203092 -0.000418325 -0.000034278 3 6 -0.000564130 0.000241508 0.000367740 4 6 0.000145246 -0.000632713 0.000312116 5 6 0.000033274 -0.000212360 0.000143351 6 1 -0.000098702 -0.000701313 -0.000158000 7 1 -0.000502550 0.000049544 -0.000144347 8 1 -0.000303478 -0.000108265 0.000357505 9 1 0.000217484 0.000169725 -0.000073598 10 8 0.000459999 0.001469532 0.000068510 11 8 -0.000375597 -0.000568911 -0.000943826 12 8 0.000314055 -0.000275342 -0.000095462 13 1 0.000021281 -0.000182965 -0.000119300 14 8 0.000015822 -0.000086128 0.000004280 15 1 0.000075893 0.000108592 -0.000034162 16 6 0.000275359 -0.000477707 -0.000879307 17 8 0.000327322 0.000440692 0.000010741 18 8 -0.000478353 0.000153562 0.000473571 19 6 0.000017765 -0.000391359 -0.000032643 20 1 -0.000102912 -0.000015075 0.000402792 21 1 -0.000372898 0.000063034 -0.000262772 22 1 0.000390342 0.000391929 -0.000093891 23 6 0.000454719 0.000294573 -0.000620237 24 6 0.000002584 0.001572732 0.000853454 25 6 0.000260922 -0.000252090 -0.001814968 26 6 0.000058477 -0.000332549 0.000105365 27 6 0.000379703 0.001157806 0.000327155 28 1 -0.000719590 0.000136443 -0.000678301 29 1 -0.000232728 -0.000212740 0.000527595 30 1 0.000306799 0.000250284 -0.000083495 31 1 -0.000302931 -0.000522302 -0.000052984 32 1 0.000749125 0.000542867 0.000771142 33 8 -0.000303722 -0.000769338 -0.000208534 34 8 0.000214020 -0.000528044 0.000110517 35 8 0.000906742 0.000831586 0.000963193 36 1 0.000242641 -0.001054217 -0.000117712 37 8 -0.001174281 -0.000184014 0.000619792 38 1 0.000267082 -0.000322593 -0.000057309 39 6 0.001505147 0.001456542 0.000604923 40 8 0.000973208 -0.000796107 0.001219889 41 8 -0.000878950 0.000130785 0.000328126 42 6 0.001487824 -0.001493491 -0.002014498 43 6 0.001884349 -0.000338053 -0.000162410 44 6 -0.000171129 -0.000721486 -0.001118947 45 6 0.001079358 -0.000108507 -0.000813441 46 6 -0.000388638 0.000259602 0.000461516 47 1 0.000136603 0.000373999 -0.000268035 48 1 0.000169187 0.000156524 0.000263847 49 1 -0.000311226 -0.000311963 0.000298481 50 1 -0.000110682 0.000252531 -0.000557189 51 1 0.000137996 0.000276721 0.000246989 52 8 -0.003106761 -0.000331332 -0.000781992 53 8 -0.001248815 0.002664844 -0.000618604 54 8 0.000948639 -0.000227806 0.000565318 55 1 0.000492626 -0.000092645 -0.000484089 56 8 -0.004104000 -0.000330932 0.000446337 57 1 0.000739291 0.000285581 0.000467513 58 6 -0.004380061 0.001840836 0.003302816 59 8 0.001727819 -0.000577285 -0.000530124 60 8 0.000507147 -0.000471114 -0.002922859 61 6 0.000209047 -0.000286255 0.000527482 62 1 0.000298273 -0.000067469 0.000418069 63 1 -0.000006221 -0.000276734 -0.000296322 64 1 -0.000317192 0.000028478 0.000015217 65 6 -0.001058189 0.000396708 -0.000082907 66 6 -0.001149709 -0.000562529 0.000296905 67 6 0.000947386 0.000688606 0.000402231 68 6 -0.001455766 0.000033543 0.001220718 69 6 -0.000224995 -0.001054829 -0.000784913 70 1 0.000026282 -0.000204128 0.000125637 71 1 -0.000542199 0.000113468 -0.000192102 72 1 0.001122699 0.000309596 -0.000601781 73 1 -0.000118656 0.000019981 0.000705008 74 1 -0.000730389 0.000472999 0.000109432 75 8 0.000917182 -0.000820964 -0.000378899 76 8 0.000680340 -0.000395738 0.000547877 77 1 0.000226074 -0.000407891 -0.000060225 78 8 0.000392468 -0.000296700 0.000074195 79 1 -0.000296167 -0.000051901 -0.000817036 80 8 0.003131510 -0.000863003 0.000846497 81 1 -0.000619806 0.000014269 0.001120401 82 6 0.001935372 -0.000551975 0.001032735 83 8 -0.000469560 0.000540842 -0.000750479 84 8 -0.000425967 0.000667245 -0.000501968 85 1 0.000153622 0.000476016 -0.000548917 86 6 -0.000097494 -0.000271592 0.000242344 87 1 0.000389083 -0.000018051 -0.000312269 88 1 0.000041646 0.000420940 0.000299926 89 1 -0.000352605 0.000062930 -0.000165157 ------------------------------------------------------------------- Cartesian Forces: Max 0.004380061 RMS 0.000819458 Leave Link 716 at Thu Mar 27 06:17:42 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 0.010901148 RMS 0.000996048 Search for a local minimum. Step number 13 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .99605D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= 1.48D-04 DEPred=-1.02D-03 R=-1.45D-01 Trust test=-1.45D-01 RLast= 5.46D-01 DXMaxT set to 5.30D-01 ITU= -1 1 1 1 1 0 -1 1 0 0 -1 1 0 Eigenvalues --- 0.00203 0.00317 0.00333 0.00402 0.00508 Eigenvalues --- 0.00534 0.00561 0.00575 0.00651 0.00704 Eigenvalues --- 0.00941 0.00971 0.01065 0.01084 0.01146 Eigenvalues --- 0.01267 0.01274 0.01282 0.01301 0.01304 Eigenvalues --- 0.01350 0.01378 0.01427 0.01430 0.01443 Eigenvalues --- 0.01466 0.01504 0.01522 0.01527 0.01535 Eigenvalues --- 0.01559 0.01600 0.01649 0.01716 0.01858 Eigenvalues --- 0.02009 0.02078 0.02150 0.02167 0.02228 Eigenvalues --- 0.02310 0.02715 0.02971 0.03076 0.03140 Eigenvalues --- 0.03174 0.03637 0.03694 0.03971 0.04234 Eigenvalues --- 0.04296 0.04303 0.04426 0.04536 0.04618 Eigenvalues --- 0.04647 0.04756 0.04763 0.04859 0.04931 Eigenvalues --- 0.04961 0.05081 0.05103 0.05198 0.05270 Eigenvalues --- 0.05284 0.05444 0.05467 0.05590 0.05705 Eigenvalues --- 0.05711 0.05835 0.05919 0.06026 0.06120 Eigenvalues --- 0.06309 0.06329 0.06444 0.06597 0.06659 Eigenvalues --- 0.06763 0.06795 0.06839 0.06900 0.06987 Eigenvalues --- 0.07021 0.07067 0.07140 0.07397 0.07836 Eigenvalues --- 0.07902 0.07942 0.08462 0.08827 0.09300 Eigenvalues --- 0.09448 0.09666 0.10153 0.10239 0.10252 Eigenvalues --- 0.10272 0.10672 0.10701 0.10722 0.10935 Eigenvalues --- 0.11392 0.11533 0.11953 0.12502 0.12692 Eigenvalues --- 0.12881 0.14441 0.15674 0.15853 0.15935 Eigenvalues --- 0.15981 0.15986 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16032 0.16039 Eigenvalues --- 0.16083 0.16106 0.16444 0.16615 0.16864 Eigenvalues --- 0.17012 0.17441 0.17626 0.17759 0.18160 Eigenvalues --- 0.19047 0.19261 0.19350 0.19469 0.19596 Eigenvalues --- 0.19841 0.20099 0.20249 0.20605 0.21258 Eigenvalues --- 0.21593 0.22258 0.23473 0.23773 0.24798 Eigenvalues --- 0.24844 0.24984 0.24993 0.24998 0.24999 Eigenvalues --- 0.24999 0.25000 0.25117 0.25269 0.25507 Eigenvalues --- 0.25843 0.25897 0.26133 0.26289 0.26647 Eigenvalues --- 0.26905 0.27421 0.27571 0.27616 0.27708 Eigenvalues --- 0.27759 0.27921 0.28180 0.28273 0.29177 Eigenvalues --- 0.29371 0.30308 0.30378 0.30521 0.30537 Eigenvalues --- 0.30571 0.30635 0.30637 0.30668 0.30725 Eigenvalues --- 0.30756 0.30852 0.30919 0.31024 0.31093 Eigenvalues --- 0.31132 0.31174 0.31249 0.31332 0.31398 Eigenvalues --- 0.31599 0.31765 0.31782 0.31797 0.31868 Eigenvalues --- 0.31918 0.31930 0.31938 0.31942 0.32267 Eigenvalues --- 0.33195 0.33546 0.34743 0.35296 0.36229 Eigenvalues --- 0.37970 0.38442 0.39057 0.39251 0.40231 Eigenvalues --- 0.40633 0.40828 0.40968 0.40990 0.41145 Eigenvalues --- 0.41420 0.42078 0.42402 0.42537 0.42892 Eigenvalues --- 0.43046 0.43426 0.43483 0.43783 0.44012 Eigenvalues --- 0.44486 0.44642 0.46020 0.46693 0.47420 Eigenvalues --- 0.51118 0.52002 0.52168 0.52630 0.53163 Eigenvalues --- 0.53206 0.53313 0.53544 0.53679 0.54055 Eigenvalues --- 0.54119 0.54123 0.54183 0.54271 0.54382 Eigenvalues --- 0.62996 0.79258 0.87985 0.89765 0.90057 Eigenvalues --- 0.90306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-9.74855032D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 5.28D-04 SmlDif= 1.00D-05 RMS Error= 0.2285025713D-02 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.41675 0.21789 0.36536 Iteration 1 RMS(Cart)= 0.08964446 RMS(Int)= 0.00107836 Iteration 2 RMS(Cart)= 0.00255320 RMS(Int)= 0.00005153 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00005152 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005152 ITry= 1 IFail=0 DXMaxC= 4.40D-01 DCOld= 1.00D+10 DXMaxT= 5.30D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53506 -0.00085 0.00025 -0.00132 -0.00108 2.53398 R2 2.59715 -0.00022 -0.00086 0.00114 0.00027 2.59742 R3 2.82567 -0.00002 0.00073 -0.00219 -0.00146 2.82421 R4 2.88564 -0.00109 -0.00181 -0.00148 -0.00327 2.88237 R5 2.07331 0.00004 -0.00023 0.00164 0.00141 2.07471 R6 2.75460 -0.00069 -0.00214 0.00195 -0.00019 2.75441 R7 2.60759 -0.00042 -0.00155 0.00306 0.00151 2.60910 R8 2.92631 -0.00029 -0.00040 0.00005 -0.00035 2.92596 R9 2.06990 -0.00057 -0.00155 0.00217 0.00062 2.07052 R10 2.67334 0.00005 -0.00016 0.00003 -0.00013 2.67321 R11 2.84214 -0.00046 0.00047 -0.00153 -0.00106 2.84109 R12 2.07866 0.00004 0.00012 0.00136 0.00148 2.08014 R13 2.70186 0.00001 -0.00207 0.00191 -0.00016 2.70170 R14 2.04858 -0.00039 -0.00080 0.00082 0.00002 2.04859 R15 2.71974 0.00015 -0.00058 0.00142 0.00084 2.72059 R16 1.83526 0.00022 -0.00003 0.00036 0.00033 1.83558 R17 1.83618 0.00007 0.00015 -0.00025 -0.00011 1.83607 R18 2.54357 -0.00053 -0.00124 0.00146 0.00022 2.54379 R19 2.29201 -0.00062 -0.00050 0.00118 0.00068 2.29269 R20 2.72003 -0.00007 0.00045 -0.00104 -0.00059 2.71945 R21 2.06664 -0.00042 -0.00092 0.00097 0.00005 2.06669 R22 2.06634 -0.00046 -0.00098 0.00093 -0.00004 2.06629 R23 2.06036 -0.00056 -0.00112 0.00113 0.00001 2.06037 R24 2.91655 -0.00013 -0.00231 0.00214 -0.00021 2.91634 R25 2.07297 -0.00065 -0.00113 0.00159 0.00046 2.07343 R26 2.70086 0.00126 0.00241 -0.00064 0.00175 2.70261 R27 2.90872 0.00165 0.00347 -0.00275 0.00073 2.90945 R28 2.94123 0.00095 -0.00252 0.00519 0.00273 2.94396 R29 2.07031 0.00045 -0.00006 0.00258 0.00252 2.07283 R30 2.70910 0.00003 0.00288 -0.00254 0.00033 2.70943 R31 2.64560 0.00214 -0.00110 0.00350 0.00240 2.64799 R32 2.93066 -0.00064 0.00115 -0.00230 -0.00111 2.92955 R33 2.06746 -0.00060 -0.00197 0.00256 0.00059 2.06805 R34 2.69391 -0.00055 0.00162 -0.00258 -0.00096 2.69296 R35 2.90100 0.00011 -0.00245 0.00037 -0.00213 2.89887 R36 2.08069 -0.00032 -0.00118 0.00226 0.00108 2.08177 R37 2.65478 -0.00059 -0.00079 -0.00022 -0.00101 2.65377 R38 2.06751 -0.00020 -0.00084 0.00175 0.00091 2.06842 R39 2.70815 0.00130 0.00270 -0.00265 0.00005 2.70820 R40 1.83533 0.00014 -0.00003 0.00016 0.00014 1.83547 R41 1.84405 0.00001 0.00014 -0.00008 0.00006 1.84411 R42 2.51428 -0.00121 -0.00375 0.00498 0.00122 2.51550 R43 2.29066 -0.00062 -0.00010 0.00105 0.00095 2.29162 R44 1.85963 -0.00023 0.00055 -0.00069 -0.00014 1.85949 R45 2.91527 0.00008 -0.00245 0.00023 -0.00219 2.91308 R46 2.07526 -0.00031 -0.00101 0.00191 0.00090 2.07616 R47 2.69791 -0.00130 -0.00147 0.00063 -0.00084 2.69707 R48 2.87307 -0.00059 -0.00337 0.00181 -0.00156 2.87151 R49 2.92198 -0.00004 0.00051 0.00083 0.00129 2.92328 R50 2.06765 -0.00033 -0.00064 0.00172 0.00108 2.06873 R51 2.68957 -0.00284 -0.00088 -0.00162 -0.00255 2.68702 R52 2.65865 -0.00023 -0.00217 0.00293 0.00076 2.65941 R53 2.89010 -0.00107 0.00162 -0.00262 -0.00100 2.88910 R54 2.07839 -0.00028 -0.00121 0.00237 0.00116 2.07955 R55 2.67869 -0.00043 -0.00094 -0.00012 -0.00107 2.67762 R56 2.96601 0.00219 0.00828 -0.00756 0.00076 2.96678 R57 2.08190 0.00032 -0.00001 0.00229 0.00228 2.08418 R58 2.65806 -0.00181 -0.00489 0.00344 -0.00145 2.65661 R59 2.05909 -0.00056 -0.00023 -0.00022 -0.00044 2.05865 R60 2.71632 -0.00366 -0.00482 0.00333 -0.00149 2.71483 R61 1.84205 -0.00048 0.00034 -0.00095 -0.00062 1.84144 R62 1.84505 0.00074 0.00157 0.00044 0.00200 1.84706 R63 2.52404 -0.00151 -0.00502 0.00514 0.00012 2.52416 R64 2.30040 -0.00186 0.00000 0.00035 0.00034 2.30075 R65 2.73050 -0.00053 -0.00003 -0.00056 -0.00059 2.72991 R66 2.05987 -0.00049 -0.00124 0.00136 0.00012 2.05999 R67 2.06529 -0.00038 -0.00092 0.00104 0.00012 2.06542 R68 2.06465 -0.00032 -0.00053 0.00027 -0.00026 2.06439 R69 2.94489 -0.00068 -0.00301 0.00332 0.00027 2.94516 R70 2.06858 -0.00007 -0.00134 0.00323 0.00188 2.07047 R71 2.67028 -0.00051 0.00179 -0.00415 -0.00239 2.66789 R72 2.89987 -0.00072 0.00069 -0.00249 -0.00180 2.89807 R73 2.93325 0.00119 -0.00156 0.00210 0.00059 2.93384 R74 2.06610 -0.00055 -0.00162 0.00253 0.00091 2.06700 R75 2.73717 0.00039 -0.00046 -0.00062 -0.00111 2.73607 R76 2.60196 -0.00077 -0.00028 -0.00004 -0.00032 2.60164 R77 2.90099 -0.00065 0.00349 -0.00194 0.00161 2.90260 R78 2.07803 -0.00057 -0.00050 0.00137 0.00087 2.07890 R79 2.69305 -0.00022 0.00007 -0.00092 -0.00085 2.69220 R80 2.89501 -0.00167 0.00107 -0.00371 -0.00265 2.89236 R81 2.07291 -0.00058 -0.00133 0.00206 0.00073 2.07363 R82 2.67234 0.00045 -0.00066 0.00089 0.00023 2.67257 R83 2.07511 -0.00062 -0.00064 0.00065 0.00001 2.07512 R84 1.84234 -0.00031 0.00002 -0.00078 -0.00075 1.84159 R85 1.83506 0.00049 -0.00021 0.00071 0.00050 1.83556 R86 1.84989 -0.00004 0.00009 -0.00055 -0.00046 1.84943 R87 2.54783 -0.00022 -0.00219 0.00292 0.00073 2.54856 R88 2.28903 -0.00054 0.00127 -0.00074 0.00052 2.28955 R89 2.72104 -0.00013 0.00100 -0.00172 -0.00072 2.72032 R90 2.06606 -0.00049 -0.00114 0.00108 -0.00006 2.06599 R91 2.06112 -0.00052 -0.00117 0.00125 0.00008 2.06120 R92 2.06760 -0.00039 -0.00118 0.00133 0.00015 2.06775 A1 2.15471 -0.00022 -0.00034 0.00063 0.00029 2.15500 A2 2.13084 -0.00009 -0.00072 0.00115 0.00043 2.13127 A3 1.99748 0.00030 0.00102 -0.00168 -0.00067 1.99682 A4 1.91718 0.00016 -0.00141 -0.00014 -0.00154 1.91564 A5 1.89810 -0.00056 -0.00194 -0.00245 -0.00437 1.89374 A6 1.94797 -0.00136 0.00173 -0.00720 -0.00548 1.94249 A7 1.88372 0.00022 0.00122 0.00133 0.00252 1.88624 A8 1.96103 0.00032 0.00039 0.00529 0.00568 1.96670 A9 1.85272 0.00126 -0.00003 0.00331 0.00325 1.85596 A10 1.87905 0.00011 -0.00389 0.00252 -0.00134 1.87771 A11 1.89157 -0.00032 0.00052 -0.00078 -0.00028 1.89129 A12 1.96027 -0.00001 0.00174 -0.00457 -0.00283 1.95744 A13 1.91026 0.00008 0.00386 -0.00023 0.00362 1.91388 A14 1.95841 -0.00009 -0.00095 -0.00028 -0.00125 1.95716 A15 1.86310 0.00022 -0.00103 0.00333 0.00230 1.86541 A16 1.93401 0.00007 -0.00361 0.00282 -0.00076 1.93325 A17 1.87735 -0.00025 -0.00185 0.00034 -0.00150 1.87585 A18 1.94227 0.00004 0.00197 -0.00097 0.00099 1.94326 A19 1.90687 0.00000 0.00007 0.00026 0.00033 1.90719 A20 1.86704 0.00005 0.00203 -0.00127 0.00075 1.86780 A21 1.93668 0.00009 0.00133 -0.00114 0.00020 1.93689 A22 2.12694 -0.00021 -0.00030 -0.00135 -0.00163 2.12531 A23 2.06580 0.00004 -0.00144 0.00267 0.00123 2.06703 A24 2.09021 0.00018 0.00180 -0.00132 0.00047 2.09068 A25 2.00875 0.00050 -0.00064 -0.00007 -0.00070 2.00806 A26 2.04694 0.00266 -0.00044 0.00598 0.00554 2.05248 A27 1.88029 0.00006 -0.00057 0.00190 0.00133 1.88162 A28 1.88093 0.00001 0.00128 -0.00156 -0.00029 1.88065 A29 1.94635 -0.00024 0.00142 -0.00365 -0.00224 1.94412 A30 2.16202 -0.00005 -0.00096 0.00191 0.00094 2.16296 A31 2.17481 0.00029 -0.00046 0.00175 0.00129 2.17610 A32 2.01570 0.00023 -0.00031 0.00122 0.00091 2.01661 A33 1.92562 0.00004 -0.00004 0.00012 0.00008 1.92570 A34 1.92449 0.00003 -0.00011 0.00029 0.00018 1.92467 A35 1.83716 -0.00006 0.00062 -0.00283 -0.00221 1.83495 A36 1.90497 -0.00001 0.00001 0.00070 0.00071 1.90569 A37 1.93608 0.00000 -0.00013 0.00070 0.00057 1.93665 A38 1.93500 -0.00001 -0.00034 0.00093 0.00058 1.93558 A39 1.88470 0.00069 0.00025 0.00312 0.00339 1.88808 A40 1.96934 -0.00080 0.00244 -0.00605 -0.00360 1.96574 A41 1.92777 -0.00076 -0.00269 0.00258 -0.00005 1.92771 A42 1.84377 -0.00063 -0.00526 0.00191 -0.00338 1.84038 A43 1.86683 -0.00086 -0.00587 0.00210 -0.00378 1.86306 A44 1.96477 0.00230 0.01006 -0.00295 0.00713 1.97190 A45 1.88809 0.00010 0.00025 -0.00134 -0.00109 1.88700 A46 1.91807 0.00004 -0.00269 0.00489 0.00233 1.92040 A47 1.98155 -0.00094 -0.00218 -0.00214 -0.00439 1.97716 A48 1.90964 -0.00060 -0.00293 -0.00501 -0.00797 1.90166 A49 1.83908 0.00045 0.00283 -0.00108 0.00176 1.84084 A50 1.92462 0.00093 0.00474 0.00403 0.00874 1.93336 A51 1.93412 0.00007 0.00185 -0.00692 -0.00492 1.92921 A52 1.87771 -0.00007 0.00270 -0.00265 0.00000 1.87771 A53 1.97701 0.00092 0.00074 0.00287 0.00358 1.98059 A54 1.90150 0.00013 0.00232 0.00056 0.00287 1.90437 A55 1.93918 -0.00101 -0.00594 0.00504 -0.00097 1.93821 A56 1.82902 -0.00004 -0.00146 0.00128 -0.00016 1.82887 A57 1.91581 0.00001 0.00119 -0.00858 -0.00736 1.90844 A58 1.86430 0.00029 -0.00096 0.00517 0.00422 1.86853 A59 1.98499 -0.00037 -0.00127 0.00287 0.00157 1.98656 A60 1.85531 -0.00013 -0.00144 0.00053 -0.00093 1.85437 A61 1.99188 0.00058 0.00246 0.00168 0.00416 1.99604 A62 1.84068 -0.00039 -0.00035 -0.00102 -0.00137 1.83931 A63 1.89504 -0.00100 -0.00042 -0.00048 -0.00089 1.89416 A64 1.92263 0.00009 -0.00279 -0.00034 -0.00315 1.91947 A65 1.90698 0.00098 0.00375 0.00305 0.00679 1.91376 A66 1.90286 0.00085 0.00189 -0.01015 -0.00837 1.89450 A67 1.90768 -0.00016 -0.00153 0.00459 0.00307 1.91075 A68 1.92827 -0.00076 -0.00090 0.00329 0.00243 1.93070 A69 1.98942 0.00032 -0.00387 0.00404 0.00019 1.98961 A70 2.12228 0.00226 0.00319 -0.00218 0.00101 2.12329 A71 1.88900 0.00135 0.00275 0.00186 0.00461 1.89361 A72 1.90877 0.00078 0.00159 0.00126 0.00285 1.91162 A73 2.04190 0.00102 0.00259 -0.00103 0.00162 2.04352 A74 2.09594 -0.00005 -0.00093 0.00030 -0.00057 2.09537 A75 2.14524 -0.00098 -0.00188 0.00084 -0.00098 2.14426 A76 1.96340 0.00075 0.00160 0.00471 0.00631 1.96972 A77 1.87555 0.00024 0.00303 -0.00593 -0.00293 1.87262 A78 1.93166 0.00036 -0.00320 0.00674 0.00373 1.93539 A79 1.95217 0.00019 -0.00093 0.00222 0.00120 1.95337 A80 1.91771 -0.00007 -0.00076 0.00115 0.00035 1.91807 A81 1.85932 -0.00028 0.00145 -0.00417 -0.00268 1.85664 A82 1.92526 -0.00046 0.00064 -0.00058 -0.00003 1.92523 A83 1.93632 0.00027 0.00050 0.00183 0.00228 1.93860 A84 1.97396 0.00107 -0.00130 0.00242 0.00116 1.97512 A85 1.83776 0.00331 0.00655 0.00114 0.00773 1.84548 A86 1.83103 -0.00064 -0.00078 -0.00166 -0.00245 1.82859 A87 1.93406 -0.00070 0.00111 0.00115 0.00224 1.93631 A88 1.95317 -0.00343 -0.00625 -0.00482 -0.01110 1.94207 A89 1.92067 -0.00095 0.00117 -0.00450 -0.00334 1.91732 A90 1.87107 0.00043 0.00129 0.00208 0.00334 1.87442 A91 1.95826 0.00081 0.00122 0.00069 0.00194 1.96020 A92 1.88849 0.00041 -0.00477 0.00756 0.00279 1.89128 A93 1.88536 -0.00056 0.00003 -0.00482 -0.00477 1.88059 A94 1.93908 -0.00015 0.00081 -0.00072 0.00009 1.93917 A95 1.93413 0.00025 0.00245 -0.00421 -0.00161 1.93252 A96 1.87590 -0.00005 -0.00583 0.00793 0.00208 1.87798 A97 1.85581 -0.00192 -0.00475 -0.00254 -0.00737 1.84844 A98 1.88715 -0.00006 0.00024 0.00147 0.00164 1.88879 A99 1.96629 0.00137 0.00293 0.00146 0.00437 1.97066 A100 1.94288 0.00035 0.00452 -0.00389 0.00068 1.94357 A101 1.88469 -0.00077 -0.00500 0.00732 0.00222 1.88692 A102 1.92795 0.00208 0.00770 -0.00348 0.00420 1.93215 A103 1.92393 -0.00085 -0.00195 0.00053 -0.00135 1.92258 A104 1.92115 -0.00134 -0.00628 0.00414 -0.00194 1.91921 A105 1.88392 0.00062 0.00266 -0.00564 -0.00307 1.88085 A106 1.92136 0.00019 0.00253 -0.00269 -0.00023 1.92113 A107 1.98939 -0.00021 -0.00398 0.00252 -0.00134 1.98804 A108 2.08233 -0.01090 -0.00244 -0.01178 -0.01423 2.06810 A109 1.87795 -0.00092 -0.00324 0.00024 -0.00300 1.87494 A110 1.85219 -0.00096 -0.00654 0.00890 0.00237 1.85455 A111 1.97782 0.00131 0.00672 -0.00601 0.00037 1.97819 A112 2.13832 0.00047 -0.00329 0.00838 0.00476 2.14308 A113 2.16241 -0.00160 -0.00141 0.00075 -0.00098 2.16142 A114 2.02574 -0.00235 -0.00430 0.00362 -0.00068 2.02506 A115 1.83436 0.00026 0.00087 -0.00219 -0.00131 1.83304 A116 1.92420 -0.00025 -0.00143 0.00082 -0.00061 1.92360 A117 1.92207 0.00006 -0.00099 0.00170 0.00071 1.92278 A118 1.93768 -0.00005 0.00075 -0.00056 0.00018 1.93787 A119 1.93568 -0.00008 0.00132 -0.00127 0.00004 1.93572 A120 1.90901 0.00006 -0.00051 0.00141 0.00090 1.90991 A121 1.88007 0.00002 -0.00155 0.00351 0.00195 1.88202 A122 1.97667 -0.00004 0.00243 -0.00140 0.00108 1.97774 A123 1.91536 -0.00045 0.00495 -0.00917 -0.00424 1.91112 A124 1.84460 0.00029 0.00075 0.00128 0.00205 1.84665 A125 1.88593 0.00023 0.00058 -0.00008 0.00051 1.88644 A126 1.95622 -0.00001 -0.00725 0.00636 -0.00094 1.95527 A127 1.92962 0.00006 0.00105 -0.00030 0.00075 1.93037 A128 1.90943 0.00045 -0.00185 0.00188 0.00023 1.90967 A129 1.95844 0.00008 0.00091 -0.00165 -0.00086 1.95758 A130 1.88790 -0.00050 -0.00015 0.00113 0.00088 1.88878 A131 1.89021 -0.00049 -0.00236 -0.00076 -0.00309 1.88712 A132 1.88643 0.00039 0.00241 -0.00022 0.00215 1.88858 A133 1.93784 -0.00047 0.00607 -0.00196 0.00441 1.94225 A134 1.89962 -0.00028 -0.00051 -0.00153 -0.00212 1.89749 A135 1.88829 0.00111 -0.00233 0.00268 0.00026 1.88855 A136 1.90706 0.00044 -0.00140 0.00155 0.00011 1.90717 A137 1.91547 -0.00085 -0.00149 -0.00081 -0.00245 1.91302 A138 1.91538 0.00005 -0.00037 0.00008 -0.00023 1.91516 A139 1.92108 0.00039 0.00309 -0.00147 0.00185 1.92294 A140 1.85659 -0.00041 0.00184 0.00539 0.00720 1.86378 A141 1.95416 -0.00013 -0.00361 -0.00094 -0.00471 1.94945 A142 1.84880 0.00053 0.00632 0.00107 0.00733 1.85612 A143 2.02837 -0.00125 -0.00605 -0.00510 -0.01125 2.01712 A144 1.84181 0.00099 -0.00049 0.00244 0.00201 1.84382 A145 1.86808 0.00334 0.00624 0.00183 0.00808 1.87617 A146 1.98353 -0.00517 -0.00947 -0.00890 -0.01832 1.96520 A147 1.90136 0.00015 -0.00084 0.00188 0.00100 1.90237 A148 1.86028 0.00116 0.00865 -0.00017 0.00854 1.86882 A149 1.92285 -0.00064 -0.00472 0.00531 0.00054 1.92339 A150 1.92628 0.00128 0.00036 0.00045 0.00073 1.92701 A151 2.01573 -0.00036 -0.00359 0.00290 -0.00075 2.01497 A152 1.86238 -0.00066 -0.00105 -0.00179 -0.00284 1.85954 A153 1.85626 0.00010 0.00449 -0.00511 -0.00062 1.85565 A154 1.88788 -0.00217 0.00065 -0.00076 -0.00011 1.88777 A155 1.92352 -0.00098 0.00208 -0.00514 -0.00300 1.92052 A156 2.19501 -0.00027 -0.00164 0.00226 0.00069 2.19570 A157 2.16389 0.00126 -0.00016 0.00299 0.00289 2.16679 A158 2.01664 -0.00031 0.00056 -0.00066 -0.00010 2.01654 A159 1.92572 0.00012 -0.00105 0.00182 0.00077 1.92649 A160 1.84259 -0.00010 -0.00033 -0.00170 -0.00203 1.84057 A161 1.92794 -0.00006 -0.00010 -0.00026 -0.00035 1.92759 A162 1.93315 0.00002 0.00058 -0.00001 0.00057 1.93371 A163 1.90305 -0.00003 0.00049 -0.00010 0.00040 1.90345 A164 1.93110 0.00005 0.00037 0.00023 0.00060 1.93170 D1 0.00212 -0.00023 -0.00550 -0.00360 -0.00910 -0.00698 D2 3.12044 -0.00003 -0.00208 -0.00376 -0.00583 3.11461 D3 3.12453 -0.00030 -0.00798 0.00245 -0.00554 3.11899 D4 -0.04034 -0.00010 -0.00455 0.00228 -0.00226 -0.04260 D5 -0.34227 -0.00009 0.00795 -0.00422 0.00373 -0.33854 D6 2.81718 -0.00002 0.01027 -0.00987 0.00040 2.81758 D7 3.10233 0.00001 0.01524 -0.01855 -0.00331 3.09902 D8 -0.04209 0.00023 0.01748 -0.01463 0.00286 -0.03924 D9 -0.05685 -0.00006 0.01295 -0.01299 -0.00003 -0.05688 D10 3.08192 0.00016 0.01520 -0.00907 0.00613 3.08805 D11 0.93769 -0.00006 -0.01169 0.00305 -0.00864 0.92905 D12 -1.12696 -0.00004 -0.01441 0.00237 -0.01204 -1.13900 D13 3.10225 -0.00011 -0.01450 0.00146 -0.01303 3.08922 D14 -1.12032 -0.00010 -0.01122 0.00297 -0.00824 -1.12856 D15 3.09821 -0.00008 -0.01393 0.00229 -0.01164 3.08657 D16 1.04423 -0.00014 -0.01402 0.00138 -0.01263 1.03160 D17 3.12474 -0.00051 -0.01098 0.00461 -0.00638 3.11836 D18 1.06008 -0.00049 -0.01369 0.00392 -0.00978 1.05030 D19 -0.99389 -0.00056 -0.01379 0.00302 -0.01077 -1.00466 D20 0.90621 0.00024 0.00081 0.00364 0.00447 0.91068 D21 -1.17288 0.00023 0.00289 0.00442 0.00732 -1.16556 D22 3.00437 -0.00095 0.00180 -0.00432 -0.00252 3.00185 D23 -2.76525 0.00039 0.02209 -0.01750 0.00459 -2.76066 D24 -0.60273 -0.00019 0.02184 -0.01918 0.00264 -0.60008 D25 1.45247 0.00103 0.02351 -0.01265 0.01086 1.46332 D26 0.78277 0.00029 0.01182 -0.00725 0.00459 0.78736 D27 2.86606 0.00018 0.00873 -0.00510 0.00362 2.86969 D28 -1.29237 0.00015 0.01037 -0.00688 0.00350 -1.28887 D29 2.83535 0.00001 0.01233 -0.00688 0.00546 2.84082 D30 -1.36454 -0.00009 0.00923 -0.00473 0.00450 -1.36004 D31 0.76021 -0.00012 0.01088 -0.00651 0.00437 0.76459 D32 -1.38291 0.00028 0.01298 -0.00306 0.00993 -1.37298 D33 0.70039 0.00017 0.00988 -0.00092 0.00897 0.70935 D34 2.82514 0.00015 0.01153 -0.00269 0.00884 2.83398 D35 -0.78015 -0.00011 -0.00714 0.00969 0.00253 -0.77763 D36 1.33961 -0.00004 -0.01163 0.00943 -0.00218 1.33743 D37 -2.85096 0.00015 -0.00810 0.01112 0.00302 -2.84794 D38 -0.25010 0.00019 -0.00503 0.00990 0.00488 -0.24523 D39 2.91508 -0.00001 -0.00847 0.01002 0.00155 2.91663 D40 -2.31557 0.00045 -0.00065 0.00763 0.00697 -2.30859 D41 0.84962 0.00025 -0.00409 0.00774 0.00365 0.85327 D42 1.86992 0.00031 -0.00348 0.00958 0.00611 1.87603 D43 -1.24808 0.00012 -0.00692 0.00970 0.00279 -1.24530 D44 -1.20005 0.00005 0.00531 -0.00861 -0.00328 -1.20333 D45 2.96834 -0.00009 0.00727 -0.01067 -0.00342 2.96492 D46 0.88983 -0.00017 0.00518 -0.00957 -0.00439 0.88544 D47 2.34312 -0.00093 -0.02675 0.02436 -0.00235 2.34077 D48 -1.85747 -0.00045 -0.02636 0.01150 -0.01490 -1.87236 D49 0.26384 -0.00071 -0.02683 0.01733 -0.00950 0.25434 D50 -3.13338 0.00012 0.00067 0.00290 0.00357 -3.12981 D51 0.01107 -0.00011 -0.00160 -0.00105 -0.00265 0.00842 D52 -1.06550 -0.00002 0.00076 -0.00133 -0.00057 -1.06607 D53 1.04009 0.00002 0.00068 -0.00019 0.00049 1.04058 D54 3.12795 -0.00001 0.00058 -0.00058 0.00000 3.12795 D55 -2.72084 -0.00068 -0.02095 -0.01883 -0.03978 -2.76062 D56 1.46741 -0.00070 -0.01843 -0.01217 -0.03060 1.43681 D57 -0.64200 -0.00018 -0.01755 -0.01276 -0.03030 -0.67230 D58 1.53122 0.00011 -0.01605 -0.01969 -0.03571 1.49552 D59 -0.56372 0.00009 -0.01353 -0.01302 -0.02652 -0.59024 D60 -2.67313 0.00061 -0.01265 -0.01362 -0.02623 -2.69936 D61 -0.68503 -0.00173 -0.02931 -0.01308 -0.04238 -0.72742 D62 -2.77998 -0.00174 -0.02679 -0.00641 -0.03320 -2.81318 D63 1.39380 -0.00123 -0.02591 -0.00701 -0.03291 1.36089 D64 -0.56241 -0.00008 0.01579 0.00142 0.01725 -0.54516 D65 -2.61775 -0.00010 0.01746 -0.00029 0.01718 -2.60056 D66 1.63407 0.00013 0.02255 -0.00244 0.02008 1.65415 D67 2.34357 0.00009 0.00724 -0.01610 -0.00886 2.33471 D68 -0.81364 -0.00040 0.00567 -0.00802 -0.00235 -0.81599 D69 -1.89275 0.00001 0.00278 -0.00979 -0.00702 -1.89978 D70 1.23322 -0.00048 0.00121 -0.00170 -0.00052 1.23270 D71 0.12478 -0.00004 -0.00183 -0.00778 -0.00960 0.11518 D72 -3.03243 -0.00053 -0.00340 0.00030 -0.00309 -3.03552 D73 1.51541 -0.00023 -0.03202 0.03121 -0.00079 1.51463 D74 -0.56165 -0.00038 -0.03758 0.03611 -0.00145 -0.56310 D75 -2.57465 -0.00080 -0.03790 0.03462 -0.00325 -2.57791 D76 -0.56854 0.00041 -0.02708 0.03525 0.00818 -0.56036 D77 -2.64560 0.00026 -0.03263 0.04015 0.00751 -2.63809 D78 1.62458 -0.00016 -0.03296 0.03866 0.00571 1.63029 D79 -2.73319 -0.00016 -0.02963 0.02775 -0.00187 -2.73506 D80 1.47294 -0.00031 -0.03519 0.03265 -0.00254 1.47040 D81 -0.54007 -0.00073 -0.03551 0.03116 -0.00434 -0.54441 D82 1.17685 -0.00028 0.00309 -0.00965 -0.00653 1.17032 D83 -0.89388 -0.00007 0.00613 -0.00792 -0.00178 -0.89566 D84 -2.90894 -0.00080 0.00173 -0.00600 -0.00421 -2.91315 D85 1.75525 0.00000 -0.03040 0.04599 0.01564 1.77088 D86 -2.46483 -0.00010 -0.02947 0.04250 0.01304 -2.45179 D87 -0.40584 -0.00008 -0.02889 0.03802 0.00907 -0.39678 D88 -0.50392 0.00003 0.02723 -0.04656 -0.01928 -0.52321 D89 1.50054 0.00003 0.02562 -0.04745 -0.02180 1.47874 D90 -2.75945 -0.00047 0.02388 -0.04383 -0.01992 -2.77937 D91 1.55873 0.00006 0.03309 -0.05356 -0.02044 1.53829 D92 -2.71999 0.00007 0.03148 -0.05445 -0.02296 -2.74295 D93 -0.69679 -0.00043 0.02975 -0.05083 -0.02108 -0.71787 D94 -2.71808 -0.00047 0.02936 -0.04887 -0.01949 -2.73757 D95 -0.71362 -0.00046 0.02775 -0.04976 -0.02201 -0.73562 D96 1.30958 -0.00096 0.02602 -0.04614 -0.02012 1.28946 D97 -1.29976 -0.00033 0.03077 -0.05022 -0.01950 -1.31926 D98 0.89065 -0.00033 0.02907 -0.05321 -0.02408 0.86658 D99 2.94164 -0.00070 0.02804 -0.04930 -0.02126 2.92038 D100 -0.98881 0.00079 -0.00785 0.04589 0.03806 -0.95075 D101 1.08903 0.00014 -0.00889 0.03889 0.03007 1.11909 D102 -3.09740 0.00001 -0.01013 0.04016 0.03005 -3.06735 D103 -2.99901 0.00051 -0.00654 0.04377 0.03722 -2.96179 D104 -0.92118 -0.00014 -0.00758 0.03677 0.02923 -0.89195 D105 1.17559 -0.00027 -0.00883 0.03805 0.02921 1.20480 D106 1.26295 0.00077 -0.00652 0.04376 0.03724 1.30020 D107 -2.94240 0.00012 -0.00756 0.03677 0.02925 -2.91315 D108 -0.84564 -0.00002 -0.00880 0.03804 0.02923 -0.81640 D109 1.40123 0.00011 0.02107 -0.02674 -0.00566 1.39557 D110 -0.81520 -0.00009 0.01834 -0.01870 -0.00037 -0.81557 D111 -2.84493 0.00002 0.01902 -0.01959 -0.00056 -2.84550 D112 2.29878 -0.00053 -0.00437 0.00433 -0.00017 2.29860 D113 -1.88272 -0.00142 -0.01064 0.01188 0.00136 -1.88136 D114 0.24456 -0.00035 -0.00358 0.00653 0.00297 0.24753 D115 0.03659 -0.00075 -0.01509 0.01249 -0.00260 0.03400 D116 -3.08890 -0.00025 -0.01347 0.00416 -0.00931 -3.09821 D117 -2.76588 0.00102 -0.02470 0.03488 0.01020 -2.75568 D118 1.41135 -0.00024 -0.02731 0.03215 0.00486 1.41621 D119 -0.68609 -0.00007 -0.02831 0.03644 0.00813 -0.67796 D120 1.42329 0.00074 -0.02377 0.03323 0.00942 1.43271 D121 -0.68266 -0.00052 -0.02639 0.03050 0.00408 -0.67858 D122 -2.78011 -0.00034 -0.02739 0.03478 0.00735 -2.77276 D123 -0.73111 0.00094 -0.02162 0.02747 0.00585 -0.72526 D124 -2.83706 -0.00032 -0.02423 0.02474 0.00051 -2.83655 D125 1.34868 -0.00015 -0.02523 0.02902 0.00378 1.35246 D126 1.18854 0.00084 0.01773 -0.02080 -0.00305 1.18549 D127 -0.88002 0.00036 0.01643 -0.01836 -0.00196 -0.88199 D128 -2.92479 0.00101 0.01474 -0.01362 0.00112 -2.92368 D129 2.41360 -0.00085 -0.04581 0.02844 -0.01734 2.39626 D130 -0.82770 0.00102 -0.01206 0.06185 0.04989 -0.77781 D131 -1.82502 -0.00063 -0.04178 0.01998 -0.02184 -1.84686 D132 1.21686 0.00125 -0.00804 0.05339 0.04539 1.26226 D133 0.25559 -0.00112 -0.04149 0.01859 -0.02301 0.23258 D134 -2.98571 0.00075 -0.00774 0.05199 0.04422 -2.94149 D135 1.45086 -0.00012 -0.00287 -0.00356 -0.00646 1.44440 D136 -0.59914 -0.00035 0.00144 -0.01135 -0.00990 -0.60904 D137 -2.73258 -0.00095 -0.00121 -0.01229 -0.01351 -2.74609 D138 -0.60105 -0.00020 -0.00137 -0.00428 -0.00567 -0.60673 D139 -2.65106 -0.00042 0.00294 -0.01207 -0.00911 -2.66017 D140 1.49870 -0.00103 0.00028 -0.01301 -0.01272 1.48598 D141 -2.73896 0.00117 0.00271 -0.00052 0.00216 -2.73681 D142 1.49422 0.00094 0.00703 -0.00831 -0.00128 1.49294 D143 -0.63921 0.00033 0.00437 -0.00925 -0.00489 -0.64410 D144 -0.49155 -0.00016 -0.00051 0.00570 0.00509 -0.48646 D145 -2.60419 -0.00069 0.00013 0.00317 0.00324 -2.60094 D146 1.58065 0.00242 0.00263 0.00543 0.00799 1.58864 D147 -2.65189 -0.00328 -0.00606 -0.04707 -0.05310 -2.70499 D148 -0.55703 -0.00136 -0.00089 -0.04358 -0.04448 -0.60151 D149 1.48006 -0.00476 -0.00505 -0.04795 -0.05302 1.42704 D150 1.01989 -0.00011 -0.00971 0.01718 0.00755 1.02744 D151 3.07850 -0.00007 -0.01155 0.02133 0.00987 3.08837 D152 -1.12241 -0.00070 -0.01169 0.01952 0.00786 -1.11456 D153 3.05905 0.00012 -0.01026 0.02154 0.01131 3.07037 D154 -1.16552 0.00016 -0.01209 0.02569 0.01363 -1.15189 D155 0.91675 -0.00047 -0.01224 0.02388 0.01162 0.92837 D156 -1.12335 -0.00015 -0.01197 0.02222 0.01028 -1.11307 D157 0.93527 -0.00011 -0.01380 0.02638 0.01259 0.94786 D158 3.01754 -0.00074 -0.01395 0.02456 0.01059 3.02812 D159 0.84037 0.00066 0.03409 -0.03558 -0.00150 0.83887 D160 2.96049 -0.00040 0.03635 -0.04404 -0.00768 2.95280 D161 -1.25392 -0.00033 0.03104 -0.03821 -0.00716 -1.26108 D162 -2.45137 0.00033 0.02778 -0.03976 -0.01200 -2.46337 D163 -0.37164 -0.00017 0.02239 -0.03027 -0.00784 -0.37948 D164 1.70302 -0.00012 0.02332 -0.03632 -0.01295 1.69007 D165 1.78007 0.00029 0.03331 -0.04786 -0.01459 1.76549 D166 -2.42338 -0.00021 0.02792 -0.03837 -0.01043 -2.43381 D167 -0.34872 -0.00016 0.02885 -0.04442 -0.01553 -0.36425 D168 -0.37454 -0.00103 0.02538 -0.04493 -0.01958 -0.39412 D169 1.70519 -0.00153 0.01998 -0.03544 -0.01542 1.68977 D170 -2.50333 -0.00148 0.02092 -0.04148 -0.02053 -2.52386 D171 -3.10550 0.00019 0.02625 -0.03374 -0.00744 -3.11294 D172 1.05577 0.00034 0.02466 -0.02770 -0.00312 1.05265 D173 -1.06754 -0.00082 0.01886 -0.02780 -0.00890 -1.07644 D174 2.79183 -0.00048 -0.04335 0.06625 0.02287 2.81470 D175 -1.44248 0.00017 -0.03411 0.06214 0.02806 -1.41441 D176 0.71304 -0.00168 -0.04080 0.05789 0.01709 0.73013 D177 3.10352 0.00076 0.01459 0.01085 0.02533 3.12885 D178 0.06322 -0.00129 -0.01963 -0.02358 -0.04309 0.02013 D179 3.11073 0.00003 0.00357 -0.00155 0.00202 3.11275 D180 -1.08318 -0.00001 0.00421 -0.00305 0.00117 -1.08202 D181 1.02495 -0.00006 0.00202 0.00034 0.00235 1.02730 D182 -2.58535 -0.00193 -0.00195 0.01096 0.00900 -2.57635 D183 1.56964 0.00172 0.00099 0.02054 0.02153 1.59117 D184 -0.52050 -0.00015 -0.00193 0.01717 0.01524 -0.50525 D185 1.66444 -0.00228 -0.00327 0.00794 0.00461 1.66905 D186 -0.46375 0.00137 -0.00033 0.01752 0.01714 -0.44662 D187 -2.55389 -0.00050 -0.00325 0.01415 0.01086 -2.54304 D188 -0.53613 -0.00189 0.00057 0.00785 0.00840 -0.52773 D189 -2.66433 0.00176 0.00351 0.01744 0.02093 -2.64340 D190 1.52872 -0.00011 0.00059 0.01406 0.01464 1.54336 D191 -0.65836 -0.00079 0.00426 -0.01631 -0.01206 -0.67042 D192 -2.71255 -0.00098 0.00434 -0.02063 -0.01632 -2.72888 D193 1.52030 -0.00142 0.00700 -0.02465 -0.01768 1.50262 D194 -1.41864 -0.00035 -0.10923 0.12354 0.01435 -1.40429 D195 1.68221 0.00005 -0.09103 0.12660 0.03560 1.71782 D196 0.62691 -0.00044 -0.10801 0.12264 0.01463 0.64154 D197 -2.55542 -0.00004 -0.08981 0.12570 0.03589 -2.51953 D198 2.65239 0.00005 -0.11078 0.12771 0.01690 2.66929 D199 -0.52994 0.00045 -0.09259 0.13077 0.03816 -0.49178 D200 1.70425 0.00040 -0.02983 0.03166 0.00191 1.70616 D201 -0.39558 0.00032 -0.03155 0.03195 0.00041 -0.39517 D202 -2.47599 -0.00022 -0.02949 0.03118 0.00174 -2.47424 D203 -0.37311 0.00070 -0.02913 0.02929 0.00022 -0.37290 D204 -2.47295 0.00062 -0.03085 0.02957 -0.00128 -2.47422 D205 1.72984 0.00008 -0.02879 0.02880 0.00005 1.72989 D206 -2.46668 -0.00014 -0.03149 0.02935 -0.00209 -2.46878 D207 1.71667 -0.00022 -0.03321 0.02964 -0.00359 1.71308 D208 -0.36374 -0.00076 -0.03114 0.02887 -0.00226 -0.36600 D209 1.12104 -0.00053 0.00914 -0.00869 0.00058 1.12162 D210 -0.98197 -0.00056 0.00905 -0.01011 -0.00100 -0.98297 D211 -3.02495 0.00008 0.01062 -0.00970 0.00102 -3.02392 D212 0.58567 0.00035 -0.00304 0.00430 0.00131 0.58699 D213 2.72046 0.00013 -0.00277 0.00232 -0.00043 2.72003 D214 -1.52124 -0.00051 -0.00292 0.00312 0.00011 -1.52113 D215 -0.69838 -0.00003 0.03578 -0.02660 0.00916 -0.68923 D216 1.29693 0.00057 0.04574 -0.02318 0.02257 1.31951 D217 -2.98271 0.00145 0.04437 -0.01763 0.02672 -2.95598 D218 1.39703 -0.00038 0.03805 -0.02872 0.00936 1.40639 D219 -2.89084 0.00022 0.04801 -0.02530 0.02277 -2.86807 D220 -0.88729 0.00110 0.04664 -0.01975 0.02692 -0.86037 D221 -2.78517 -0.00056 0.03582 -0.02816 0.00764 -2.77753 D222 -0.78985 0.00003 0.04578 -0.02474 0.02106 -0.76879 D223 1.21369 0.00091 0.04441 -0.01919 0.02521 1.23890 D224 -2.90367 0.00067 -0.03089 0.04911 0.01809 -2.88558 D225 -0.78682 0.00028 -0.02583 0.04788 0.02216 -0.76466 D226 1.30910 0.00033 -0.02870 0.04933 0.02063 1.32974 D227 -0.91754 -0.00251 -0.02978 0.00616 -0.02361 -0.94114 D228 1.13586 -0.00058 -0.02193 0.00327 -0.01861 1.11726 D229 -3.05941 0.00006 -0.02222 0.00979 -0.01242 -3.07182 D230 -2.91781 -0.00250 -0.03689 0.00000 -0.03690 -2.95471 D231 -0.86441 -0.00057 -0.02903 -0.00289 -0.03190 -0.89631 D232 1.22351 0.00006 -0.02932 0.00363 -0.02571 1.19779 D233 1.32686 -0.00340 -0.03718 -0.00090 -0.03806 1.28880 D234 -2.90293 -0.00147 -0.02933 -0.00380 -0.03306 -2.93598 D235 -0.81501 -0.00084 -0.02961 0.00273 -0.02687 -0.84188 D236 1.14508 -0.00053 0.01912 -0.01327 0.00595 1.15103 D237 -1.08312 0.00014 0.02336 -0.00577 0.01748 -1.06564 D238 -3.12552 -0.00051 0.01922 -0.00593 0.01330 -3.11222 D239 3.08680 0.00014 0.01828 -0.00983 0.00845 3.09525 D240 -0.01492 -0.00021 0.00048 -0.01281 -0.01233 -0.02725 D241 1.03983 0.00000 -0.00227 0.00300 0.00073 1.04056 D242 3.12931 0.00003 -0.00233 0.00296 0.00062 3.12993 D243 -1.06566 -0.00001 -0.00213 0.00209 -0.00004 -1.06570 Item Value Threshold Converged? Maximum Force 0.010901 0.000450 NO RMS Force 0.000996 0.000300 NO Maximum Displacement 0.440205 0.001800 NO RMS Displacement 0.090521 0.001200 NO Predicted change in Energy=-1.300623D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:17:42 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.389057 -0.159110 -0.788519 2 6 0 5.532522 0.759346 0.403203 3 6 0 5.747651 2.060637 -0.362859 4 6 0 7.274262 2.302044 -0.455477 5 6 0 7.991567 1.037750 -0.839353 6 1 0 5.279310 2.874787 0.201331 7 1 0 7.441901 3.064774 -1.231245 8 1 0 9.029441 1.080367 -1.149528 9 1 0 6.068556 0.799263 1.360512 10 8 0 6.088400 -0.336373 -0.380961 11 8 0 4.188280 0.484190 0.556726 12 8 0 5.133383 2.037395 -1.636921 13 1 0 5.331595 1.179299 -2.046678 14 8 0 7.811595 2.723025 0.800718 15 1 0 7.476529 3.616899 0.981656 16 6 0 8.085739 -1.417190 -1.195239 17 8 0 7.301224 -2.495072 -1.008882 18 8 0 9.216507 -1.453806 -1.633388 19 6 0 7.891462 -3.760062 -1.358650 20 1 0 8.150169 -3.777924 -2.421106 21 1 0 8.793810 -3.933934 -0.766081 22 1 0 7.127206 -4.503517 -1.130744 23 6 0 2.604002 0.219227 2.369500 24 6 0 1.423549 -0.282448 0.338811 25 6 0 2.268647 -1.545813 -0.002795 26 6 0 3.380351 -1.759137 1.056395 27 6 0 3.806479 -0.400278 1.626587 28 1 0 2.562146 -0.216033 3.375815 29 1 0 2.732076 -1.379261 -0.980099 30 1 0 2.927743 -2.315911 1.892294 31 1 0 4.643241 -0.519343 2.322087 32 1 0 1.920834 0.590078 -0.102304 33 8 0 1.352380 -0.108818 1.760247 34 8 0 0.140449 -0.305595 -0.223901 35 8 0 1.485725 -2.725045 -0.167760 36 1 0 1.211317 -3.037983 0.709834 37 8 0 4.444299 -2.558963 0.608746 38 1 0 5.048043 -2.022192 0.061320 39 6 0 2.805868 1.734864 2.549795 40 8 0 1.773566 2.522805 2.257484 41 8 0 3.867012 2.162687 2.951681 42 6 0 -2.099879 0.416199 0.289615 43 6 0 -3.612664 -1.035483 -0.853936 44 6 0 -3.079050 -2.088019 0.146274 45 6 0 -1.550351 -2.068415 0.154408 46 6 0 -1.015048 -0.647108 0.552002 47 1 0 -2.792148 0.393831 1.142438 48 1 0 -3.411204 -3.075823 -0.207152 49 1 0 -1.211632 -2.790083 0.916545 50 1 0 -0.774809 -0.621752 1.614270 51 1 0 -3.614754 -1.428840 -1.875549 52 8 0 -2.807132 0.134516 -0.917623 53 8 0 -4.919642 -0.732997 -0.428727 54 8 0 -3.521226 -1.844616 1.470263 55 1 0 -4.481856 -1.685523 1.432506 56 8 0 -1.153080 -2.461714 -1.135481 57 1 0 -0.175800 -2.476659 -1.128171 58 6 0 -1.519507 1.819847 0.245571 59 8 0 -2.016494 2.567235 -0.743661 60 8 0 -0.708695 2.223903 1.058984 61 6 0 -1.516016 3.919674 -0.829219 62 1 0 -2.009598 4.349034 -1.701199 63 1 0 -1.769622 4.474289 0.077794 64 1 0 -0.431397 3.912361 -0.959381 65 6 0 -7.287704 -0.441951 -0.811770 66 6 0 -6.830911 1.460579 0.608762 67 6 0 -5.752059 2.043697 -0.343274 68 6 0 -5.691689 1.260939 -1.663465 69 6 0 -5.857873 -0.237082 -1.397069 70 1 0 -7.967947 -0.636660 -1.648306 71 1 0 -4.773500 1.988956 0.156390 72 1 0 -6.563850 1.568206 -2.254255 73 1 0 -5.744419 -0.806662 -2.329025 74 1 0 -6.375083 0.787762 1.340856 75 8 0 -7.795159 0.704263 -0.162290 76 8 0 -7.505694 2.445544 1.294250 77 1 0 -7.562941 3.211560 0.694545 78 8 0 -6.081105 3.404172 -0.608722 79 1 0 -5.544076 3.670785 -1.372928 80 8 0 -4.562401 1.622308 -2.434348 81 1 0 -3.759874 1.338976 -1.951156 82 6 0 -7.294625 -1.672265 0.103752 83 8 0 -7.388010 -2.797063 -0.634444 84 8 0 -7.207937 -1.657077 1.312129 85 1 0 0.974431 2.019232 1.981705 86 6 0 -7.344436 -4.030778 0.106031 87 1 0 -8.165669 -4.071560 0.826563 88 1 0 -7.443714 -4.820864 -0.639372 89 1 0 -6.394507 -4.121822 0.641412 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1248586 0.0233535 0.0214429 Leave Link 202 at Thu Mar 27 06:17:42 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7770.1516489166 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:17:42 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 715 715 715 715 727 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:17:45 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:17:45 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= -0.001524 0.000297 0.002826 Rot= 1.000000 -0.000749 -0.000006 -0.000005 Ang= -0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.87625443369 Leave Link 401 at Thu Mar 27 06:17:50 2014, MaxMem= 1048576000 cpu: 43.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.95570285278 DIIS: error= 2.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95570285278 IErMin= 1 ErrMin= 2.55D-03 ErrMax= 2.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-02 BMatP= 1.38D-02 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.55D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.410 Goal= None Shift= 0.000 GapD= 1.410 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.38D-04 MaxDP=1.81D-02 OVMax= 1.80D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.38D-04 CP: 1.00D+00 E= -2856.98063826640 Delta-E= -0.024935413619 Rises=F Damp=F DIIS: error= 2.58D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.98063826640 IErMin= 2 ErrMin= 2.58D-04 ErrMax= 2.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-04 BMatP= 1.38D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03 Coeff-Com: -0.510D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.508D-01 0.105D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.52D-05 MaxDP=3.61D-03 DE=-2.49D-02 OVMax= 3.51D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.27D-05 CP: 1.00D+00 1.06D+00 E= -2856.98063275402 Delta-E= 0.000005512382 Rises=F Damp=F DIIS: error= 4.88D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.98063826640 IErMin= 2 ErrMin= 2.58D-04 ErrMax= 4.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-04 BMatP= 2.76D-04 IDIUse=3 WtCom= 3.12D-01 WtEn= 6.88D-01 Coeff-Com: -0.453D-01 0.634D+00 0.411D+00 Coeff-En: 0.000D+00 0.505D+00 0.495D+00 Coeff: -0.141D-01 0.545D+00 0.469D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.09D-05 MaxDP=3.08D-03 DE= 5.51D-06 OVMax= 3.29D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.55D-05 CP: 1.00D+00 1.08D+00 3.80D-01 E= -2856.98093409677 Delta-E= -0.000301342750 Rises=F Damp=F DIIS: error= 2.85D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.98093409677 IErMin= 2 ErrMin= 2.58D-04 ErrMax= 2.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-05 BMatP= 2.76D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 Coeff-Com: -0.178D-01 0.205D+00 0.313D+00 0.501D+00 Coeff-En: 0.000D+00 0.000D+00 0.178D+00 0.822D+00 Coeff: -0.177D-01 0.204D+00 0.312D+00 0.501D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=1.42D-03 DE=-3.01D-04 OVMax= 1.55D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.60D-06 CP: 1.00D+00 1.08D+00 5.18D-01 5.91D-01 E= -2856.98099604106 Delta-E= -0.000061944296 Rises=F Damp=F DIIS: error= 7.96D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.98099604106 IErMin= 5 ErrMin= 7.96D-05 ErrMax= 7.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-06 BMatP= 8.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.594D-02 0.555D-01 0.155D+00 0.331D+00 0.464D+00 Coeff: -0.594D-02 0.555D-01 0.155D+00 0.331D+00 0.464D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.86D-06 MaxDP=3.35D-04 DE=-6.19D-05 OVMax= 4.18D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.98097397796 Delta-E= 0.000022063105 Rises=F Damp=F DIIS: error= 8.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98097397796 IErMin= 1 ErrMin= 8.45D-05 ErrMax= 8.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-06 BMatP= 7.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.86D-06 MaxDP=3.35D-04 DE= 2.21D-05 OVMax= 2.76D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.39D-05 CP: 1.00D+00 E= -2856.98097999678 Delta-E= -0.000006018819 Rises=F Damp=F DIIS: error= 2.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.98097999678 IErMin= 2 ErrMin= 2.81D-05 ErrMax= 2.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 7.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D+00 0.841D+00 Coeff: 0.159D+00 0.841D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.48D-06 MaxDP=2.59D-04 DE=-6.02D-06 OVMax= 3.20D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.48D-06 CP: 1.00D+00 1.00D+00 E= -2856.98097885603 Delta-E= 0.000001140754 Rises=F Damp=F DIIS: error= 4.86D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.98097999678 IErMin= 2 ErrMin= 2.81D-05 ErrMax= 4.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-06 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-02 0.612D+00 0.391D+00 Coeff: -0.274D-02 0.612D+00 0.391D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=1.90D-04 DE= 1.14D-06 OVMax= 2.24D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.89D-07 CP: 1.00D+00 1.01D+00 3.90D-01 E= -2856.98098076542 Delta-E= -0.000001909391 Rises=F Damp=F DIIS: error= 4.66D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.98098076542 IErMin= 4 ErrMin= 4.66D-06 ErrMax= 4.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-08 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-02 0.372D+00 0.249D+00 0.384D+00 Coeff: -0.504D-02 0.372D+00 0.249D+00 0.384D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=2.29D-05 DE=-1.91D-06 OVMax= 2.73D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 1.00D+00 1.01D+00 4.00D-01 5.04D-01 E= -2856.98098080065 Delta-E= -0.000000035234 Rises=F Damp=F DIIS: error= 5.13D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.98098080065 IErMin= 5 ErrMin= 5.13D-07 ErrMax= 5.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 4.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-02 0.140D+00 0.952D-01 0.193D+00 0.574D+00 Coeff: -0.228D-02 0.140D+00 0.952D-01 0.193D+00 0.574D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.92D-08 MaxDP=3.62D-06 DE=-3.52D-08 OVMax= 4.30D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.06D-08 CP: 1.00D+00 1.01D+00 4.00D-01 5.22D-01 7.96D-01 E= -2856.98098080147 Delta-E= -0.000000000820 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.98098080147 IErMin= 6 ErrMin= 1.85D-07 ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-03 0.240D-01 0.170D-01 0.487D-01 0.280D+00 0.631D+00 Coeff: -0.501D-03 0.240D-01 0.170D-01 0.487D-01 0.280D+00 0.631D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=1.29D-06 DE=-8.20D-10 OVMax= 2.98D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 1.01D+00 4.00D-01 5.28D-01 8.39D-01 CP: 7.74D-01 E= -2856.98098080165 Delta-E= -0.000000000184 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.98098080165 IErMin= 7 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-11 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-04-0.143D-02-0.607D-03 0.675D-02 0.974D-01 0.363D+00 Coeff-Com: 0.535D+00 Coeff: -0.449D-04-0.143D-02-0.607D-03 0.675D-02 0.974D-01 0.363D+00 Coeff: 0.535D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.57D-09 MaxDP=8.19D-07 DE=-1.84D-10 OVMax= 1.83D-06 SCF Done: E(RB3LYP) = -2856.98098080 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0087 KE= 2.832453040113D+03 PE=-2.223299472813D+04 EE= 8.773409058304D+03 Leave Link 502 at Thu Mar 27 06:20:51 2014, MaxMem= 1048576000 cpu: 1442.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 06:20:52 2014, MaxMem= 1048576000 cpu: 4.3 (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 Thu Mar 27 06:20:52 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 06:21:46 2014, MaxMem= 1048576000 cpu: 431.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.75390915D-01-1.17872491D+00-1.02290767D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000457103 0.000018550 0.000113571 2 6 0.000139752 -0.000430047 -0.000247663 3 6 -0.000183615 0.000306412 0.000107710 4 6 0.000182960 0.000377586 0.000111607 5 6 0.000216507 0.000276816 -0.000107013 6 1 0.000249768 -0.000550831 -0.000518747 7 1 -0.000374926 -0.000325009 0.000162343 8 1 -0.000363087 -0.000093328 0.000202857 9 1 -0.000553221 -0.000430014 -0.000134065 10 8 -0.000706826 0.000398922 0.000930941 11 8 0.001125537 -0.000245044 0.000549947 12 8 -0.000015243 0.000344795 -0.000274103 13 1 0.000030642 -0.000056512 0.000219249 14 8 -0.000079868 -0.000037603 -0.000049735 15 1 0.000081244 0.000148707 0.000052723 16 6 0.000965076 -0.000515718 -0.000192212 17 8 0.000399713 0.000275354 -0.000183579 18 8 -0.001352887 -0.000063587 0.000421837 19 6 -0.000069415 -0.000423021 -0.000058332 20 1 -0.000086191 -0.000075885 0.000446267 21 1 -0.000357840 0.000015580 -0.000269749 22 1 0.000565547 0.000131956 -0.000222071 23 6 0.000332336 0.000268806 -0.000149021 24 6 0.001043848 0.003082188 -0.000851778 25 6 -0.000107038 -0.000903894 -0.000784797 26 6 -0.000020619 -0.000075273 -0.000035900 27 6 0.000000907 0.000628455 0.000815292 28 1 -0.000050169 -0.000036756 -0.000777658 29 1 -0.000226139 -0.000117221 0.000885892 30 1 0.000289310 0.000157263 -0.000687670 31 1 -0.000504963 0.000057402 -0.000385211 32 1 -0.000365050 -0.000629344 0.000410317 33 8 -0.001377633 -0.000655737 -0.000098468 34 8 -0.000079562 -0.001638916 0.001058392 35 8 -0.000403138 0.000663150 0.000332870 36 1 0.000443218 -0.000572494 -0.000160902 37 8 0.000542158 -0.000145716 0.000070592 38 1 -0.000221283 0.000256817 -0.000474873 39 6 0.001206431 0.001424617 -0.000987021 40 8 0.000387737 -0.000347217 0.001573719 41 8 -0.001878559 -0.000421493 -0.000086360 42 6 0.000106348 0.000786819 0.001135869 43 6 -0.000798189 -0.001047971 -0.000377296 44 6 -0.000082689 -0.000318034 -0.000787487 45 6 0.001023467 -0.000768011 -0.000596022 46 6 0.000771462 0.000242592 0.000070610 47 1 -0.000071683 -0.000292344 -0.000750436 48 1 0.000261611 0.000824708 0.000156720 49 1 -0.000403412 0.000410361 -0.000222938 50 1 -0.000000181 -0.000025146 -0.000288107 51 1 -0.000106462 0.000012139 0.000872298 52 8 0.002089536 -0.001601027 0.002007377 53 8 -0.000118922 -0.001050176 0.000357664 54 8 -0.000546684 -0.000017816 0.000615512 55 1 0.000288218 -0.000088064 -0.000349967 56 8 -0.000934998 -0.000109423 0.000032408 57 1 -0.000045026 0.000421950 0.000677338 58 6 0.004035577 0.000717744 -0.001566883 59 8 0.000103876 -0.000408192 0.001679560 60 8 -0.002733647 0.000012519 -0.000825892 61 6 -0.000164296 0.000035182 0.000056310 62 1 0.000283864 -0.000082162 0.000487687 63 1 0.000076900 -0.000248113 -0.000363162 64 1 -0.000264142 -0.000154393 0.000059720 65 6 0.000586436 0.000273576 0.000004670 66 6 -0.000373807 -0.000515326 0.000336896 67 6 0.000229186 0.000153774 0.000706757 68 6 0.000677157 0.000446306 -0.000966432 69 6 -0.001255371 0.000666890 -0.001084128 70 1 0.000530662 0.000032174 0.000660331 71 1 -0.001081723 0.000203106 -0.000501906 72 1 0.000713594 0.000053481 0.000324062 73 1 -0.000031887 -0.000025379 0.000891379 74 1 -0.000788586 0.000389635 -0.000283265 75 8 0.000579691 -0.000265683 -0.000474141 76 8 0.000288621 -0.000499490 0.000505891 77 1 0.000023390 0.000087731 -0.000189126 78 8 0.000387447 0.000205829 0.000072079 79 1 -0.000141571 -0.000137654 -0.000519672 80 8 -0.002195149 0.001244108 -0.001961754 81 1 -0.000064826 0.000913279 0.000568063 82 6 -0.001079283 -0.000647110 0.002234415 83 8 0.000338757 0.000297452 -0.000236030 84 8 0.000592977 0.000122716 -0.001952266 85 1 0.000939806 -0.000237300 -0.000903787 86 6 -0.000056999 -0.000222094 -0.000082398 87 1 0.000375287 -0.000013851 -0.000274363 88 1 0.000074055 0.000206120 0.000519208 89 1 -0.000406704 -0.000028149 -0.000204563 ------------------------------------------------------------------- Cartesian Forces: Max 0.004035577 RMS 0.000723232 Leave Link 716 at Thu Mar 27 06:21:46 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008541959 RMS 0.000859691 Search for a local minimum. Step number 14 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .85969D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -6.43D-04 DEPred=-1.30D-03 R= 4.95D-01 Trust test= 4.95D-01 RLast= 2.76D-01 DXMaxT set to 5.30D-01 ITU= 0 -1 1 1 1 1 0 -1 1 0 0 -1 1 0 Eigenvalues --- 0.00212 0.00316 0.00334 0.00406 0.00509 Eigenvalues --- 0.00534 0.00563 0.00575 0.00622 0.00701 Eigenvalues --- 0.00943 0.00968 0.01065 0.01068 0.01142 Eigenvalues --- 0.01266 0.01269 0.01282 0.01292 0.01303 Eigenvalues --- 0.01364 0.01378 0.01421 0.01429 0.01434 Eigenvalues --- 0.01479 0.01504 0.01518 0.01527 0.01535 Eigenvalues --- 0.01559 0.01607 0.01708 0.01838 0.01887 Eigenvalues --- 0.01995 0.02149 0.02167 0.02167 0.02234 Eigenvalues --- 0.02318 0.02719 0.03004 0.03045 0.03132 Eigenvalues --- 0.03365 0.03644 0.03695 0.03867 0.04248 Eigenvalues --- 0.04307 0.04332 0.04418 0.04536 0.04617 Eigenvalues --- 0.04625 0.04742 0.04770 0.04846 0.04924 Eigenvalues --- 0.04975 0.05034 0.05104 0.05201 0.05272 Eigenvalues --- 0.05341 0.05374 0.05472 0.05614 0.05705 Eigenvalues --- 0.05722 0.05860 0.05914 0.06030 0.06127 Eigenvalues --- 0.06333 0.06359 0.06404 0.06569 0.06659 Eigenvalues --- 0.06783 0.06816 0.06833 0.06913 0.06993 Eigenvalues --- 0.07078 0.07111 0.07216 0.07421 0.07832 Eigenvalues --- 0.07904 0.07960 0.08442 0.08790 0.09347 Eigenvalues --- 0.09447 0.09649 0.10138 0.10238 0.10252 Eigenvalues --- 0.10272 0.10683 0.10714 0.10730 0.10938 Eigenvalues --- 0.11283 0.11414 0.11929 0.12528 0.12775 Eigenvalues --- 0.13001 0.14460 0.15756 0.15870 0.15932 Eigenvalues --- 0.15969 0.15982 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.16018 0.16072 Eigenvalues --- 0.16090 0.16138 0.16254 0.16614 0.16920 Eigenvalues --- 0.16969 0.17410 0.17631 0.17972 0.18315 Eigenvalues --- 0.18850 0.19255 0.19402 0.19483 0.19808 Eigenvalues --- 0.20013 0.20062 0.20201 0.20891 0.21227 Eigenvalues --- 0.21562 0.22317 0.23476 0.23857 0.24838 Eigenvalues --- 0.24905 0.24978 0.24993 0.24999 0.24999 Eigenvalues --- 0.25000 0.25013 0.25053 0.25267 0.25568 Eigenvalues --- 0.25867 0.25912 0.26211 0.26273 0.26683 Eigenvalues --- 0.26932 0.27427 0.27573 0.27624 0.27738 Eigenvalues --- 0.27894 0.28065 0.28225 0.28275 0.28933 Eigenvalues --- 0.29958 0.30308 0.30412 0.30515 0.30546 Eigenvalues --- 0.30589 0.30634 0.30637 0.30673 0.30726 Eigenvalues --- 0.30752 0.30853 0.30923 0.31024 0.31091 Eigenvalues --- 0.31136 0.31174 0.31247 0.31340 0.31452 Eigenvalues --- 0.31602 0.31765 0.31783 0.31801 0.31869 Eigenvalues --- 0.31918 0.31930 0.31938 0.31942 0.32269 Eigenvalues --- 0.33301 0.33665 0.35217 0.36228 0.37002 Eigenvalues --- 0.38136 0.38432 0.39094 0.39380 0.40188 Eigenvalues --- 0.40618 0.40828 0.40973 0.41007 0.41271 Eigenvalues --- 0.41419 0.42058 0.42415 0.42587 0.42988 Eigenvalues --- 0.43174 0.43476 0.43719 0.43983 0.44354 Eigenvalues --- 0.44485 0.44709 0.46623 0.47220 0.50995 Eigenvalues --- 0.51917 0.52129 0.52331 0.53062 0.53176 Eigenvalues --- 0.53289 0.53463 0.53544 0.53883 0.54054 Eigenvalues --- 0.54111 0.54131 0.54187 0.54268 0.54514 Eigenvalues --- 0.62917 0.79320 0.87824 0.89727 0.90020 Eigenvalues --- 0.90266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-6.81490707D-04. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 5.28D-04 SmlDif= 1.00D-05 RMS Error= 0.1975771418D-02 NUsed= 4 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.33910 0.21442 0.27203 0.17444 Iteration 1 RMS(Cart)= 0.07028253 RMS(Int)= 0.00067884 Iteration 2 RMS(Cart)= 0.00195490 RMS(Int)= 0.00004060 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00004059 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004059 ITry= 1 IFail=0 DXMaxC= 4.39D-01 DCOld= 1.00D+10 DXMaxT= 5.30D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53398 0.00036 0.00098 -0.00060 0.00037 2.53435 R2 2.59742 -0.00042 -0.00081 -0.00013 -0.00095 2.59647 R3 2.82421 0.00060 0.00167 -0.00013 0.00154 2.82575 R4 2.88237 0.00002 0.00110 -0.00214 -0.00104 2.88133 R5 2.07471 -0.00040 -0.00126 0.00006 -0.00120 2.07351 R6 2.75441 -0.00110 -0.00135 -0.00077 -0.00212 2.75229 R7 2.60910 -0.00192 -0.00239 -0.00056 -0.00295 2.60615 R8 2.92596 -0.00037 -0.00009 -0.00082 -0.00091 2.92506 R9 2.07052 -0.00078 -0.00163 -0.00059 -0.00222 2.06829 R10 2.67321 0.00004 0.00000 0.00024 0.00024 2.67345 R11 2.84109 0.00010 0.00110 -0.00075 0.00036 2.84145 R12 2.08014 -0.00040 -0.00111 -0.00011 -0.00122 2.07892 R13 2.70170 0.00003 -0.00123 0.00113 -0.00010 2.70160 R14 2.04859 -0.00041 -0.00062 -0.00047 -0.00109 2.04750 R15 2.72059 -0.00154 -0.00106 -0.00076 -0.00182 2.71877 R16 1.83558 -0.00004 -0.00025 0.00034 0.00009 1.83567 R17 1.83607 0.00012 0.00019 0.00006 0.00025 1.83632 R18 2.54379 -0.00024 -0.00108 0.00000 -0.00108 2.54271 R19 2.29269 -0.00141 -0.00093 -0.00043 -0.00136 2.29133 R20 2.71945 0.00036 0.00077 -0.00017 0.00060 2.72005 R21 2.06669 -0.00045 -0.00074 -0.00056 -0.00130 2.06539 R22 2.06629 -0.00044 -0.00071 -0.00060 -0.00131 2.06498 R23 2.06037 -0.00053 -0.00086 -0.00074 -0.00161 2.05876 R24 2.91634 -0.00054 -0.00144 0.00003 -0.00143 2.91491 R25 2.07343 -0.00070 -0.00125 -0.00080 -0.00205 2.07138 R26 2.70261 0.00025 0.00051 0.00000 0.00046 2.70307 R27 2.90945 0.00045 0.00210 0.00056 0.00266 2.91211 R28 2.94396 0.00044 -0.00350 0.00362 0.00013 2.94409 R29 2.07283 -0.00083 -0.00198 0.00020 -0.00178 2.07105 R30 2.70943 -0.00083 0.00171 -0.00227 -0.00058 2.70885 R31 2.64799 -0.00103 -0.00242 0.00065 -0.00178 2.64622 R32 2.92955 -0.00025 0.00143 -0.00114 0.00034 2.92989 R33 2.06805 -0.00090 -0.00190 -0.00051 -0.00241 2.06564 R34 2.69296 -0.00012 0.00180 -0.00134 0.00046 2.69342 R35 2.89887 0.00003 -0.00026 -0.00036 -0.00058 2.89828 R36 2.08177 -0.00072 -0.00171 -0.00031 -0.00202 2.07975 R37 2.65377 0.00031 0.00020 0.00000 0.00020 2.65397 R38 2.06842 -0.00064 -0.00133 -0.00033 -0.00166 2.06676 R39 2.70820 -0.00051 0.00190 -0.00142 0.00049 2.70869 R40 1.83547 -0.00009 -0.00010 0.00015 0.00005 1.83551 R41 1.84411 0.00027 0.00006 0.00024 0.00030 1.84441 R42 2.51550 -0.00152 -0.00361 0.00114 -0.00248 2.51302 R43 2.29162 -0.00182 -0.00088 -0.00073 -0.00161 2.29001 R44 1.85949 -0.00039 0.00048 -0.00044 0.00004 1.85953 R45 2.91308 -0.00088 0.00018 -0.00141 -0.00121 2.91186 R46 2.07616 -0.00053 -0.00146 -0.00021 -0.00167 2.07449 R47 2.69707 0.00004 -0.00051 -0.00011 -0.00063 2.69644 R48 2.87151 0.00041 -0.00109 0.00139 0.00030 2.87181 R49 2.92328 0.00004 -0.00066 0.00075 0.00008 2.92336 R50 2.06873 -0.00082 -0.00135 -0.00056 -0.00191 2.06682 R51 2.68702 0.00112 0.00103 -0.00143 -0.00044 2.68659 R52 2.65941 0.00198 -0.00213 0.00254 0.00041 2.65982 R53 2.88910 0.00021 0.00169 -0.00177 -0.00007 2.88903 R54 2.07955 -0.00087 -0.00177 -0.00028 -0.00206 2.07749 R55 2.67762 0.00031 0.00017 -0.00019 -0.00002 2.67760 R56 2.96678 -0.00029 0.00523 -0.00300 0.00226 2.96904 R57 2.08418 -0.00055 -0.00175 0.00041 -0.00134 2.08284 R58 2.65661 -0.00102 -0.00231 0.00008 -0.00223 2.65438 R59 2.05865 -0.00028 0.00007 -0.00114 -0.00107 2.05758 R60 2.71483 0.00365 -0.00247 0.00324 0.00077 2.71560 R61 1.84144 -0.00028 0.00066 -0.00083 -0.00017 1.84127 R62 1.84706 -0.00005 -0.00041 0.00063 0.00023 1.84728 R63 2.52416 -0.00191 -0.00361 0.00037 -0.00324 2.52092 R64 2.30075 -0.00237 -0.00040 -0.00137 -0.00177 2.29898 R65 2.72991 -0.00046 0.00043 -0.00074 -0.00032 2.72959 R66 2.05999 -0.00055 -0.00102 -0.00061 -0.00163 2.05836 R67 2.06542 -0.00045 -0.00079 -0.00048 -0.00127 2.06414 R68 2.06439 -0.00027 -0.00023 -0.00076 -0.00099 2.06340 R69 2.94516 -0.00062 -0.00216 0.00065 -0.00152 2.94365 R70 2.07047 -0.00084 -0.00241 0.00020 -0.00221 2.06825 R71 2.66789 -0.00105 0.00274 -0.00297 -0.00023 2.66766 R72 2.89807 0.00024 0.00179 -0.00127 0.00052 2.89859 R73 2.93384 0.00044 -0.00138 0.00216 0.00079 2.93463 R74 2.06700 -0.00076 -0.00190 -0.00030 -0.00220 2.06481 R75 2.73607 -0.00107 0.00029 -0.00120 -0.00093 2.73514 R76 2.60164 -0.00029 -0.00006 -0.00081 -0.00087 2.60077 R77 2.90260 0.00072 0.00131 -0.00041 0.00092 2.90352 R78 2.07890 -0.00120 -0.00113 -0.00108 -0.00220 2.07670 R79 2.69220 0.00009 0.00070 -0.00047 0.00024 2.69244 R80 2.89236 0.00323 0.00270 -0.00011 0.00258 2.89494 R81 2.07363 -0.00073 -0.00158 -0.00060 -0.00218 2.07145 R82 2.67257 -0.00049 -0.00055 0.00054 -0.00001 2.67256 R83 2.07512 -0.00075 -0.00055 -0.00124 -0.00179 2.07333 R84 1.84159 0.00018 0.00059 -0.00034 0.00025 1.84184 R85 1.83556 0.00029 -0.00048 0.00080 0.00033 1.83589 R86 1.84943 -0.00004 0.00044 -0.00028 0.00016 1.84958 R87 2.54856 -0.00007 -0.00208 0.00090 -0.00118 2.54738 R88 2.28955 -0.00190 0.00036 -0.00149 -0.00113 2.28842 R89 2.72032 0.00003 0.00123 -0.00075 0.00048 2.72080 R90 2.06599 -0.00046 -0.00081 -0.00059 -0.00140 2.06460 R91 2.06120 -0.00051 -0.00095 -0.00064 -0.00158 2.05962 R92 2.06775 -0.00045 -0.00098 -0.00038 -0.00136 2.06639 A1 2.15500 -0.00021 -0.00049 -0.00012 -0.00060 2.15441 A2 2.13127 -0.00009 -0.00085 0.00008 -0.00077 2.13050 A3 1.99682 0.00030 0.00128 0.00009 0.00137 1.99818 A4 1.91564 0.00033 0.00025 0.00191 0.00215 1.91779 A5 1.89374 0.00053 0.00174 -0.00197 -0.00022 1.89352 A6 1.94249 0.00070 0.00517 -0.00342 0.00175 1.94423 A7 1.88624 -0.00014 -0.00103 0.00086 -0.00017 1.88607 A8 1.96670 -0.00044 -0.00400 0.00227 -0.00173 1.96498 A9 1.85596 -0.00102 -0.00220 0.00023 -0.00195 1.85401 A10 1.87771 -0.00026 -0.00177 -0.00007 -0.00183 1.87588 A11 1.89129 0.00017 0.00056 -0.00006 0.00050 1.89179 A12 1.95744 0.00013 0.00324 -0.00279 0.00045 1.95789 A13 1.91388 0.00005 -0.00001 0.00126 0.00125 1.91513 A14 1.95716 0.00004 0.00024 -0.00092 -0.00068 1.95648 A15 1.86541 -0.00012 -0.00225 0.00267 0.00042 1.86583 A16 1.93325 -0.00024 -0.00199 0.00027 -0.00171 1.93155 A17 1.87585 -0.00020 -0.00023 -0.00182 -0.00205 1.87380 A18 1.94326 0.00023 0.00065 0.00068 0.00132 1.94458 A19 1.90719 0.00019 -0.00014 0.00045 0.00031 1.90750 A20 1.86780 0.00000 0.00085 0.00015 0.00100 1.86879 A21 1.93689 0.00002 0.00083 0.00031 0.00114 1.93802 A22 2.12531 0.00018 0.00099 -0.00056 0.00045 2.12576 A23 2.06703 -0.00016 -0.00193 0.00081 -0.00113 2.06589 A24 2.09068 -0.00002 0.00094 -0.00022 0.00071 2.09139 A25 2.00806 -0.00011 0.00001 -0.00092 -0.00091 2.00714 A26 2.05248 -0.00297 -0.00426 0.00080 -0.00346 2.04902 A27 1.88162 -0.00038 -0.00142 0.00022 -0.00120 1.88042 A28 1.88065 0.00016 0.00108 -0.00044 0.00064 1.88129 A29 1.94412 0.00088 0.00264 -0.00099 0.00165 1.94577 A30 2.16296 -0.00031 -0.00142 0.00000 -0.00143 2.16154 A31 2.17610 -0.00057 -0.00121 0.00099 -0.00022 2.17588 A32 2.01661 -0.00025 -0.00090 0.00016 -0.00074 2.01587 A33 1.92570 0.00003 -0.00007 0.00022 0.00015 1.92585 A34 1.92467 -0.00001 -0.00020 0.00023 0.00003 1.92470 A35 1.83495 0.00048 0.00214 -0.00033 0.00181 1.83676 A36 1.90569 -0.00011 -0.00056 -0.00004 -0.00060 1.90509 A37 1.93665 -0.00020 -0.00054 -0.00013 -0.00067 1.93598 A38 1.93558 -0.00018 -0.00069 0.00004 -0.00065 1.93493 A39 1.88808 0.00001 -0.00241 0.00110 -0.00133 1.88676 A40 1.96574 -0.00001 0.00412 -0.00271 0.00150 1.96724 A41 1.92771 -0.00003 -0.00196 0.00303 0.00107 1.92878 A42 1.84038 -0.00043 -0.00135 -0.00416 -0.00551 1.83487 A43 1.86306 0.00005 -0.00141 -0.00063 -0.00201 1.86104 A44 1.97190 0.00038 0.00246 0.00304 0.00541 1.97731 A45 1.88700 -0.00002 0.00093 0.00059 0.00153 1.88853 A46 1.92040 0.00060 -0.00351 0.00392 0.00057 1.92096 A47 1.97716 -0.00010 0.00129 -0.00444 -0.00325 1.97391 A48 1.90166 0.00002 0.00366 -0.00286 0.00076 1.90243 A49 1.84084 0.00059 0.00084 0.00332 0.00419 1.84503 A50 1.93336 -0.00106 -0.00273 -0.00061 -0.00340 1.92995 A51 1.92921 -0.00041 0.00480 -0.00298 0.00210 1.93130 A52 1.87771 -0.00015 0.00177 -0.00242 -0.00070 1.87702 A53 1.98059 0.00051 -0.00190 0.00291 0.00088 1.98147 A54 1.90437 0.00036 -0.00063 -0.00013 -0.00080 1.90357 A55 1.93821 -0.00022 -0.00338 0.00266 -0.00083 1.93738 A56 1.82887 -0.00007 -0.00082 -0.00014 -0.00090 1.82796 A57 1.90844 0.00019 0.00581 -0.00463 0.00148 1.90992 A58 1.86853 -0.00035 -0.00376 0.00368 -0.00013 1.86839 A59 1.98656 0.00009 -0.00183 0.00070 -0.00124 1.98531 A60 1.85437 -0.00001 -0.00033 0.00111 0.00072 1.85509 A61 1.99604 -0.00015 -0.00114 0.00005 -0.00122 1.99483 A62 1.83931 0.00021 0.00077 -0.00029 0.00054 1.83985 A63 1.89416 0.00049 0.00018 0.00148 0.00164 1.89580 A64 1.91947 -0.00087 0.00030 -0.00523 -0.00492 1.91455 A65 1.91376 -0.00009 -0.00210 0.00297 0.00089 1.91465 A66 1.89450 0.00055 0.00722 -0.00295 0.00442 1.89892 A67 1.91075 -0.00001 -0.00316 0.00317 -0.00004 1.91071 A68 1.93070 -0.00006 -0.00235 0.00056 -0.00188 1.92882 A69 1.98961 -0.00027 -0.00277 0.00242 -0.00033 1.98928 A70 2.12329 -0.00073 0.00174 -0.00266 -0.00092 2.12237 A71 1.89361 0.00053 -0.00137 0.00411 0.00274 1.89635 A72 1.91162 -0.00050 -0.00099 0.00010 -0.00089 1.91074 A73 2.04352 -0.00023 0.00074 -0.00109 -0.00037 2.04316 A74 2.09537 0.00043 -0.00042 0.00051 0.00007 2.09543 A75 2.14426 -0.00020 -0.00068 0.00045 -0.00025 2.14401 A76 1.96972 -0.00105 -0.00347 0.00145 -0.00202 1.96769 A77 1.87262 0.00033 0.00421 -0.00239 0.00180 1.87442 A78 1.93539 0.00000 -0.00472 0.00310 -0.00152 1.93388 A79 1.95337 -0.00080 -0.00119 0.00014 -0.00108 1.95229 A80 1.91807 -0.00063 -0.00095 -0.00093 -0.00189 1.91617 A81 1.85664 0.00030 0.00276 -0.00177 0.00101 1.85765 A82 1.92523 0.00078 0.00028 0.00149 0.00174 1.92697 A83 1.93860 -0.00014 -0.00109 -0.00125 -0.00236 1.93624 A84 1.97512 -0.00161 -0.00145 -0.00103 -0.00245 1.97267 A85 1.84548 -0.00174 -0.00049 0.00209 0.00161 1.84710 A86 1.82859 0.00047 0.00054 -0.00006 0.00046 1.82905 A87 1.93631 -0.00027 -0.00116 -0.00144 -0.00258 1.93372 A88 1.94207 0.00336 0.00363 0.00157 0.00518 1.94725 A89 1.91732 0.00057 0.00281 -0.00176 0.00107 1.91839 A90 1.87442 -0.00019 -0.00154 0.00106 -0.00050 1.87391 A91 1.96020 -0.00035 -0.00036 0.00134 0.00102 1.96122 A92 1.89128 -0.00048 -0.00517 0.00266 -0.00252 1.88875 A93 1.88059 0.00039 0.00345 -0.00263 0.00082 1.88141 A94 1.93917 0.00005 0.00059 -0.00061 -0.00002 1.93916 A95 1.93252 0.00069 0.00283 -0.00215 0.00078 1.93331 A96 1.87798 -0.00007 -0.00555 0.00348 -0.00209 1.87589 A97 1.84844 -0.00053 0.00190 -0.00385 -0.00200 1.84644 A98 1.88879 -0.00017 -0.00099 0.00145 0.00041 1.88920 A99 1.97066 -0.00016 -0.00111 0.00179 0.00069 1.97134 A100 1.94357 0.00025 0.00277 -0.00074 0.00205 1.94562 A101 1.88692 -0.00010 -0.00478 0.00174 -0.00309 1.88382 A102 1.93215 0.00018 0.00225 0.00176 0.00400 1.93615 A103 1.92258 -0.00002 -0.00051 0.00014 -0.00034 1.92224 A104 1.91921 -0.00025 -0.00282 0.00081 -0.00187 1.91734 A105 1.88085 -0.00011 0.00402 -0.00361 0.00036 1.88121 A106 1.92113 0.00028 0.00173 -0.00093 0.00076 1.92189 A107 1.98804 0.00141 -0.00160 0.00267 0.00115 1.98919 A108 2.06810 0.00854 0.00719 -0.00030 0.00689 2.07500 A109 1.87494 -0.00067 -0.00008 -0.00343 -0.00351 1.87144 A110 1.85455 -0.00142 -0.00646 -0.00047 -0.00693 1.84762 A111 1.97819 0.00033 0.00456 -0.00232 0.00242 1.98061 A112 2.14308 0.00020 -0.00578 0.00370 -0.00189 2.14119 A113 2.16142 -0.00057 -0.00025 -0.00121 -0.00128 2.16014 A114 2.02506 -0.00110 -0.00276 -0.00119 -0.00394 2.02111 A115 1.83304 0.00028 0.00169 -0.00013 0.00157 1.83461 A116 1.92360 -0.00006 -0.00055 -0.00003 -0.00058 1.92302 A117 1.92278 -0.00027 -0.00119 0.00029 -0.00090 1.92188 A118 1.93787 -0.00006 0.00032 -0.00049 -0.00017 1.93770 A119 1.93572 0.00004 0.00082 -0.00052 0.00030 1.93602 A120 1.90991 0.00006 -0.00102 0.00083 -0.00019 1.90972 A121 1.88202 0.00019 -0.00266 0.00270 0.00003 1.88205 A122 1.97774 0.00089 0.00140 0.00065 0.00211 1.97985 A123 1.91112 -0.00107 0.00617 -0.00740 -0.00125 1.90987 A124 1.84665 -0.00057 -0.00118 0.00149 0.00031 1.84695 A125 1.88644 0.00016 0.00000 0.00027 0.00029 1.88673 A126 1.95527 0.00039 -0.00411 0.00271 -0.00142 1.95385 A127 1.93037 0.00062 0.00020 0.00194 0.00214 1.93251 A128 1.90967 -0.00090 -0.00119 -0.00046 -0.00154 1.90812 A129 1.95758 0.00030 0.00121 -0.00043 0.00072 1.95830 A130 1.88878 0.00029 -0.00090 -0.00019 -0.00114 1.88764 A131 1.88712 -0.00051 0.00050 -0.00308 -0.00256 1.88456 A132 1.88858 0.00020 0.00012 0.00223 0.00232 1.89090 A133 1.94225 0.00060 0.00176 -0.00045 0.00146 1.94371 A134 1.89749 0.00004 0.00095 -0.00042 0.00049 1.89798 A135 1.88855 0.00000 -0.00167 0.00269 0.00098 1.88953 A136 1.90717 -0.00033 -0.00134 0.00091 -0.00045 1.90672 A137 1.91302 -0.00039 0.00046 -0.00306 -0.00267 1.91035 A138 1.91516 0.00009 -0.00017 0.00037 0.00023 1.91538 A139 1.92294 -0.00041 0.00148 0.00127 0.00289 1.92583 A140 1.86378 0.00044 -0.00357 0.00097 -0.00260 1.86118 A141 1.94945 -0.00090 -0.00020 0.00056 0.00029 1.94974 A142 1.85612 -0.00060 -0.00069 -0.00069 -0.00140 1.85472 A143 2.01712 0.00242 0.00330 0.00116 0.00441 2.02153 A144 1.84382 -0.00107 -0.00115 -0.00359 -0.00472 1.83910 A145 1.87617 -0.00354 -0.00080 -0.00400 -0.00480 1.87136 A146 1.96520 0.00552 0.00576 0.00245 0.00822 1.97343 A147 1.90237 -0.00095 -0.00198 -0.00091 -0.00291 1.89946 A148 1.86882 -0.00127 0.00102 0.00009 0.00116 1.86998 A149 1.92339 0.00039 -0.00386 -0.00055 -0.00446 1.91893 A150 1.92701 -0.00027 -0.00033 0.00272 0.00238 1.92939 A151 2.01497 0.00100 -0.00198 0.00090 -0.00105 2.01393 A152 1.85954 -0.00018 0.00132 -0.00223 -0.00090 1.85864 A153 1.85565 -0.00016 0.00347 -0.00290 0.00058 1.85622 A154 1.88777 -0.00023 -0.00018 -0.00158 -0.00176 1.88601 A155 1.92052 -0.00032 0.00352 -0.00404 -0.00053 1.91999 A156 2.19570 -0.00006 -0.00173 0.00006 -0.00168 2.19403 A157 2.16679 0.00037 -0.00204 0.00371 0.00167 2.16845 A158 2.01654 -0.00021 0.00036 -0.00108 -0.00072 2.01582 A159 1.92649 -0.00001 -0.00126 0.00104 -0.00022 1.92627 A160 1.84057 0.00036 0.00135 -0.00013 0.00122 1.84179 A161 1.92759 0.00002 0.00020 -0.00020 0.00000 1.92759 A162 1.93371 -0.00012 -0.00005 -0.00016 -0.00021 1.93351 A163 1.90345 -0.00009 0.00000 -0.00037 -0.00037 1.90308 A164 1.93170 -0.00015 -0.00022 -0.00016 -0.00038 1.93132 D1 -0.00698 -0.00002 0.00268 -0.00718 -0.00450 -0.01148 D2 3.11461 -0.00007 0.00268 -0.00513 -0.00245 3.11216 D3 3.11899 0.00000 -0.00141 -0.00272 -0.00413 3.11486 D4 -0.04260 -0.00005 -0.00141 -0.00067 -0.00209 -0.04469 D5 -0.33854 0.00016 0.00274 0.00071 0.00344 -0.33510 D6 2.81758 0.00014 0.00657 -0.00344 0.00312 2.82070 D7 3.09902 0.00009 0.01244 -0.00641 0.00603 3.10504 D8 -0.03924 -0.00007 0.00967 -0.00597 0.00370 -0.03553 D9 -0.05688 0.00011 0.00867 -0.00233 0.00635 -0.05053 D10 3.08805 -0.00005 0.00590 -0.00188 0.00402 3.09207 D11 0.92905 0.00002 -0.00212 -0.00245 -0.00457 0.92449 D12 -1.13900 0.00001 -0.00144 -0.00387 -0.00531 -1.14431 D13 3.08922 -0.00003 -0.00094 -0.00548 -0.00641 3.08280 D14 -1.12856 -0.00032 -0.00204 -0.00343 -0.00547 -1.13403 D15 3.08657 -0.00033 -0.00135 -0.00485 -0.00621 3.08036 D16 1.03160 -0.00037 -0.00085 -0.00646 -0.00731 1.02429 D17 3.11836 0.00020 -0.00339 -0.00057 -0.00396 3.11440 D18 1.05030 0.00018 -0.00271 -0.00199 -0.00470 1.04560 D19 -1.00466 0.00015 -0.00221 -0.00360 -0.00580 -1.01047 D20 0.91068 0.00013 -0.00245 0.00426 0.00181 0.91249 D21 -1.16556 -0.00049 -0.00314 0.00259 -0.00054 -1.16610 D22 3.00185 0.00067 0.00335 -0.00069 0.00268 3.00453 D23 -2.76066 -0.00061 0.01156 -0.01756 -0.00600 -2.76665 D24 -0.60008 0.00003 0.01282 -0.01595 -0.00312 -0.60320 D25 1.46332 -0.00102 0.00799 -0.01349 -0.00551 1.45781 D26 0.78736 -0.00009 0.00494 -0.00192 0.00303 0.79039 D27 2.86969 -0.00012 0.00350 -0.00233 0.00117 2.87086 D28 -1.28887 -0.00009 0.00476 -0.00272 0.00205 -1.28683 D29 2.84082 -0.00001 0.00459 -0.00134 0.00326 2.84408 D30 -1.36004 -0.00004 0.00315 -0.00175 0.00141 -1.35863 D31 0.76459 0.00000 0.00442 -0.00214 0.00228 0.76687 D32 -1.37298 -0.00010 0.00192 0.00226 0.00418 -1.36879 D33 0.70935 -0.00013 0.00048 0.00185 0.00233 0.71168 D34 2.83398 -0.00009 0.00175 0.00145 0.00320 2.83718 D35 -0.77763 0.00019 -0.00647 0.00682 0.00035 -0.77727 D36 1.33743 -0.00003 -0.00624 0.00405 -0.00219 1.33525 D37 -2.84794 -0.00001 -0.00757 0.00679 -0.00078 -2.84872 D38 -0.24523 -0.00018 -0.00693 0.00765 0.00073 -0.24450 D39 2.91663 -0.00012 -0.00689 0.00557 -0.00133 2.91531 D40 -2.30859 0.00009 -0.00537 0.00945 0.00407 -2.30452 D41 0.85327 0.00015 -0.00534 0.00736 0.00202 0.85529 D42 1.87603 -0.00004 -0.00678 0.00873 0.00196 1.87799 D43 -1.24530 0.00002 -0.00675 0.00665 -0.00010 -1.24539 D44 -1.20333 -0.00008 0.00578 -0.00612 -0.00034 -1.20367 D45 2.96492 0.00008 0.00729 -0.00695 0.00033 2.96525 D46 0.88544 -0.00017 0.00648 -0.00777 -0.00129 0.88415 D47 2.34077 0.00024 -0.01654 0.01747 0.00086 2.34163 D48 -1.87236 0.00069 -0.00749 0.01175 0.00433 -1.86803 D49 0.25434 0.00000 -0.01159 0.01100 -0.00060 0.25374 D50 -3.12981 -0.00012 -0.00207 -0.00008 -0.00215 -3.13196 D51 0.00842 0.00004 0.00073 -0.00053 0.00020 0.00861 D52 -1.06607 0.00006 0.00094 -0.00045 0.00050 -1.06557 D53 1.04058 -0.00006 0.00007 -0.00020 -0.00013 1.04045 D54 3.12795 0.00000 0.00038 -0.00022 0.00016 3.12811 D55 -2.76062 -0.00037 0.01207 -0.01926 -0.00717 -2.76779 D56 1.43681 0.00008 0.00741 -0.01213 -0.00475 1.43206 D57 -0.67230 -0.00019 0.00778 -0.01292 -0.00514 -0.67744 D58 1.49552 0.00016 0.01290 -0.01331 -0.00045 1.49506 D59 -0.59024 0.00060 0.00824 -0.00618 0.00197 -0.58827 D60 -2.69936 0.00034 0.00862 -0.00697 0.00158 -2.69777 D61 -0.72742 -0.00031 0.00792 -0.01770 -0.00977 -0.73719 D62 -2.81318 0.00013 0.00327 -0.01057 -0.00735 -2.82053 D63 1.36089 -0.00013 0.00364 -0.01136 -0.00774 1.35316 D64 -0.54516 -0.00024 -0.00024 0.00248 0.00222 -0.54294 D65 -2.60056 0.00002 0.00132 0.00515 0.00642 -2.59415 D66 1.65415 0.00002 0.00260 0.00687 0.00942 1.66357 D67 2.33471 -0.00002 0.01466 -0.01870 -0.00401 2.33070 D68 -0.81599 -0.00054 0.00320 -0.03380 -0.03057 -0.84656 D69 -1.89978 0.00000 0.00996 -0.01614 -0.00619 -1.90596 D70 1.23270 -0.00051 -0.00150 -0.03123 -0.03274 1.19996 D71 0.11518 -0.00028 0.00875 -0.01994 -0.01121 0.10397 D72 -3.03552 -0.00080 -0.00271 -0.03503 -0.03777 -3.07329 D73 1.51463 0.00022 -0.02210 0.01742 -0.00464 1.50999 D74 -0.56310 0.00010 -0.02520 0.02075 -0.00444 -0.56754 D75 -2.57791 -0.00001 -0.02425 0.02083 -0.00338 -2.58129 D76 -0.56036 -0.00014 -0.02507 0.01827 -0.00680 -0.56717 D77 -2.63809 -0.00025 -0.02816 0.02160 -0.00661 -2.64470 D78 1.63029 -0.00036 -0.02721 0.02168 -0.00555 1.62474 D79 -2.73506 0.00087 -0.01972 0.01933 -0.00038 -2.73544 D80 1.47040 0.00075 -0.02281 0.02265 -0.00018 1.47021 D81 -0.54441 0.00064 -0.02187 0.02273 0.00088 -0.54353 D82 1.17032 0.00009 0.00652 -0.00780 -0.00115 1.16917 D83 -0.89566 -0.00024 0.00527 -0.00911 -0.00380 -0.89946 D84 -2.91315 -0.00037 0.00366 -0.01111 -0.00739 -2.92054 D85 1.77088 -0.00008 -0.03056 0.03167 0.00115 1.77204 D86 -2.45179 0.00021 -0.02820 0.03208 0.00390 -2.44789 D87 -0.39678 0.00003 -0.02477 0.03029 0.00546 -0.39132 D88 -0.52321 0.00030 0.03293 -0.02130 0.01156 -0.51165 D89 1.47874 0.00019 0.03344 -0.02037 0.01307 1.49181 D90 -2.77937 0.00027 0.03098 -0.01797 0.01296 -2.76640 D91 1.53829 0.00009 0.03759 -0.02611 0.01146 1.54976 D92 -2.74295 -0.00001 0.03809 -0.02518 0.01297 -2.72997 D93 -0.71787 0.00007 0.03563 -0.02278 0.01286 -0.70500 D94 -2.73757 0.00011 0.03434 -0.02486 0.00943 -2.72814 D95 -0.73562 0.00000 0.03485 -0.02393 0.01094 -0.72468 D96 1.28946 0.00008 0.03239 -0.02153 0.01083 1.30029 D97 -1.31926 -0.00027 0.03413 -0.04009 -0.00605 -1.32531 D98 0.86658 -0.00060 0.03637 -0.03968 -0.00322 0.86335 D99 2.92038 -0.00031 0.03349 -0.03859 -0.00510 2.91528 D100 -0.95075 -0.00093 -0.03175 0.01996 -0.01177 -0.96252 D101 1.11909 -0.00051 -0.02701 0.01696 -0.01001 1.10908 D102 -3.06735 -0.00020 -0.02778 0.01933 -0.00842 -3.07577 D103 -2.96179 -0.00060 -0.03002 0.01734 -0.01271 -2.97450 D104 -0.89195 -0.00018 -0.02528 0.01434 -0.01096 -0.90290 D105 1.20480 0.00013 -0.02606 0.01671 -0.00937 1.19543 D106 1.30020 -0.00077 -0.03014 0.01695 -0.01318 1.28701 D107 -2.91315 -0.00034 -0.02539 0.01395 -0.01143 -2.92457 D108 -0.81640 -0.00004 -0.02617 0.01632 -0.00984 -0.82624 D109 1.39557 -0.00010 0.01821 -0.01810 0.00020 1.39577 D110 -0.81557 -0.00031 0.01264 -0.01224 0.00030 -0.81526 D111 -2.84550 -0.00035 0.01315 -0.01343 -0.00028 -2.84578 D112 2.29860 -0.00058 -0.00248 -0.00440 -0.00695 2.29165 D113 -1.88136 -0.00084 -0.00761 -0.00125 -0.00880 -1.89016 D114 0.24753 -0.00038 -0.00425 -0.00115 -0.00539 0.24214 D115 0.03400 -0.00124 -0.01049 -0.02114 -0.03162 0.00238 D116 -3.09821 -0.00071 0.00132 -0.00558 -0.00426 -3.10247 D117 -2.75568 -0.00009 -0.02179 0.01091 -0.01087 -2.76656 D118 1.41621 -0.00010 -0.01993 0.00720 -0.01273 1.40349 D119 -0.67796 -0.00023 -0.02282 0.01004 -0.01278 -0.69074 D120 1.43271 0.00048 -0.02049 0.01172 -0.00881 1.42390 D121 -0.67858 0.00047 -0.01864 0.00801 -0.01066 -0.68924 D122 -2.77276 0.00034 -0.02152 0.01085 -0.01071 -2.78347 D123 -0.72526 0.00004 -0.01655 0.00740 -0.00916 -0.73442 D124 -2.83655 0.00003 -0.01470 0.00369 -0.01101 -2.84756 D125 1.35246 -0.00010 -0.01758 0.00653 -0.01106 1.34140 D126 1.18549 0.00010 0.01384 -0.00952 0.00433 1.18982 D127 -0.88199 0.00010 0.01214 -0.00789 0.00423 -0.87775 D128 -2.92368 -0.00036 0.00917 -0.00606 0.00311 -2.92057 D129 2.39626 0.00041 -0.01906 0.01258 -0.00642 2.38983 D130 -0.77781 -0.00084 -0.04370 0.01805 -0.02563 -0.80344 D131 -1.84686 0.00056 -0.01296 0.00871 -0.00423 -1.85109 D132 1.26226 -0.00069 -0.03760 0.01418 -0.02343 1.23882 D133 0.23258 0.00040 -0.01231 0.00737 -0.00496 0.22762 D134 -2.94149 -0.00084 -0.03695 0.01285 -0.02416 -2.96565 D135 1.44440 -0.00020 0.00318 -0.01104 -0.00787 1.43653 D136 -0.60904 0.00017 0.00871 -0.01386 -0.00515 -0.61419 D137 -2.74609 0.00045 0.00925 -0.01468 -0.00543 -2.75151 D138 -0.60673 0.00035 0.00419 -0.00943 -0.00524 -0.61197 D139 -2.66017 0.00072 0.00972 -0.01225 -0.00252 -2.66269 D140 1.48598 0.00101 0.01026 -0.01307 -0.00280 1.48318 D141 -2.73681 -0.00167 0.00090 -0.01218 -0.01130 -2.74811 D142 1.49294 -0.00130 0.00643 -0.01501 -0.00858 1.48436 D143 -0.64410 -0.00102 0.00697 -0.01583 -0.00886 -0.65296 D144 -0.48646 -0.00001 -0.00531 0.01002 0.00466 -0.48181 D145 -2.60094 0.00076 -0.00351 0.01218 0.00863 -2.59231 D146 1.58864 -0.00097 -0.00438 0.01311 0.00870 1.59734 D147 -2.70499 0.00184 0.02613 0.00152 0.02769 -2.67730 D148 -0.60151 0.00046 0.02390 0.00050 0.02440 -0.57711 D149 1.42704 0.00296 0.02610 0.00049 0.02656 1.45361 D150 1.02744 0.00003 -0.01126 0.00871 -0.00251 1.02494 D151 3.08837 0.00017 -0.01420 0.01134 -0.00282 3.08555 D152 -1.11456 0.00015 -0.01278 0.01022 -0.00253 -1.11709 D153 3.07037 -0.00016 -0.01452 0.01053 -0.00397 3.06640 D154 -1.15189 -0.00002 -0.01746 0.01316 -0.00428 -1.15618 D155 0.92837 -0.00004 -0.01603 0.01205 -0.00399 0.92438 D156 -1.11307 -0.00014 -0.01478 0.00981 -0.00494 -1.11801 D157 0.94786 0.00000 -0.01771 0.01244 -0.00526 0.94260 D158 3.02812 -0.00002 -0.01629 0.01132 -0.00496 3.02316 D159 0.83887 -0.00041 0.02376 -0.01573 0.00802 0.84689 D160 2.95280 0.00035 0.02939 -0.01886 0.01055 2.96335 D161 -1.26108 0.00004 0.02556 -0.01759 0.00797 -1.25311 D162 -2.46337 0.00046 0.02485 -0.01160 0.01323 -2.45014 D163 -0.37948 0.00029 0.01852 -0.00782 0.01072 -0.36877 D164 1.69007 0.00017 0.02278 -0.01232 0.01047 1.70054 D165 1.76549 0.00025 0.03056 -0.01547 0.01507 1.78056 D166 -2.43381 0.00008 0.02423 -0.01168 0.01256 -2.42125 D167 -0.36425 -0.00004 0.02849 -0.01619 0.01231 -0.35194 D168 -0.39412 0.00016 0.02848 -0.01679 0.01168 -0.38243 D169 1.68977 -0.00001 0.02215 -0.01301 0.00917 1.69894 D170 -2.52386 -0.00013 0.02641 -0.01751 0.00892 -2.51494 D171 -3.11294 0.00010 0.02300 -0.01954 0.00350 -3.10944 D172 1.05265 -0.00031 0.01888 -0.01537 0.00347 1.05611 D173 -1.07644 -0.00016 0.01891 -0.01801 0.00091 -1.07554 D174 2.81470 -0.00264 -0.04838 -0.01436 -0.06276 2.75194 D175 -1.41441 -0.00326 -0.04433 -0.01538 -0.05969 -1.47410 D176 0.73013 -0.00054 -0.04223 -0.01089 -0.05313 0.67700 D177 3.12885 -0.00061 -0.00799 -0.00334 -0.01129 3.11756 D178 0.02013 0.00063 0.01719 -0.00899 0.00816 0.02829 D179 3.11275 0.00000 0.00091 0.00007 0.00098 3.11373 D180 -1.08202 0.00007 0.00198 -0.00060 0.00138 -1.08064 D181 1.02730 -0.00006 -0.00042 0.00061 0.00019 1.02749 D182 -2.57635 0.00261 -0.00542 0.01631 0.01089 -2.56546 D183 1.59117 -0.00128 -0.01240 0.01557 0.00316 1.59433 D184 -0.50525 -0.00041 -0.01042 0.01254 0.00213 -0.50313 D185 1.66905 0.00268 -0.00306 0.01236 0.00927 1.67832 D186 -0.44662 -0.00121 -0.01004 0.01161 0.00154 -0.44507 D187 -2.54304 -0.00035 -0.00806 0.00858 0.00051 -2.54253 D188 -0.52773 0.00233 -0.00356 0.01412 0.01056 -0.51717 D189 -2.64340 -0.00156 -0.01054 0.01337 0.00283 -2.64057 D190 1.54336 -0.00070 -0.00856 0.01035 0.00180 1.54516 D191 -0.67042 0.00065 0.01050 -0.01061 -0.00013 -0.67055 D192 -2.72888 0.00030 0.01373 -0.01521 -0.00151 -2.73039 D193 1.50262 0.00024 0.01659 -0.01787 -0.00129 1.50133 D194 -1.40429 0.00047 -0.08282 0.06302 -0.01977 -1.42406 D195 1.71782 -0.00006 -0.08798 0.04819 -0.03975 1.67807 D196 0.64154 0.00020 -0.08258 0.06233 -0.02026 0.62128 D197 -2.51953 -0.00033 -0.08775 0.04750 -0.04024 -2.55978 D198 2.66929 -0.00018 -0.08631 0.06584 -0.02051 2.64878 D199 -0.49178 -0.00070 -0.09148 0.05101 -0.04049 -0.53227 D200 1.70616 -0.00018 -0.02242 0.01001 -0.01238 1.69378 D201 -0.39517 -0.00016 -0.02249 0.00943 -0.01305 -0.40822 D202 -2.47424 -0.00029 -0.02187 0.00769 -0.01415 -2.48840 D203 -0.37290 -0.00036 -0.02069 0.00934 -0.01132 -0.38422 D204 -2.47422 -0.00034 -0.02075 0.00877 -0.01199 -2.48621 D205 1.72989 -0.00047 -0.02013 0.00702 -0.01309 1.71679 D206 -2.46878 -0.00019 -0.02081 0.00714 -0.01366 -2.48244 D207 1.71308 -0.00017 -0.02088 0.00656 -0.01433 1.69875 D208 -0.36600 -0.00030 -0.02026 0.00482 -0.01543 -0.38143 D209 1.12162 0.00018 0.00561 -0.00086 0.00483 1.12645 D210 -0.98297 -0.00022 0.00662 -0.00283 0.00382 -0.97914 D211 -3.02392 0.00012 0.00644 -0.00028 0.00621 -3.01771 D212 0.58699 -0.00047 -0.00328 0.00316 -0.00008 0.58691 D213 2.72003 0.00016 -0.00190 0.00321 0.00132 2.72135 D214 -1.52113 0.00034 -0.00263 0.00252 -0.00016 -1.52129 D215 -0.68923 0.00071 0.02021 -0.00709 0.01312 -0.67611 D216 1.31951 0.00002 0.01821 -0.00673 0.01149 1.33100 D217 -2.95598 -0.00148 0.01468 -0.01017 0.00451 -2.95148 D218 1.40639 0.00092 0.02163 -0.00730 0.01435 1.42073 D219 -2.86807 0.00024 0.01963 -0.00694 0.01272 -2.85534 D220 -0.86037 -0.00126 0.01610 -0.01038 0.00574 -0.85463 D221 -2.77753 0.00058 0.02089 -0.00817 0.01272 -2.76481 D222 -0.76879 -0.00010 0.01888 -0.00780 0.01109 -0.75770 D223 1.23890 -0.00160 0.01535 -0.01124 0.00411 1.24301 D224 -2.88558 0.00014 -0.03348 0.03667 0.00312 -2.88246 D225 -0.76466 0.00064 -0.03210 0.03593 0.00389 -0.76077 D226 1.32974 0.00004 -0.03356 0.03538 0.00183 1.33157 D227 -0.94114 0.00170 -0.00809 -0.00024 -0.00832 -0.94947 D228 1.11726 -0.00029 -0.00513 -0.00369 -0.00877 1.10849 D229 -3.07182 -0.00074 -0.00937 -0.00276 -0.01211 -3.08393 D230 -2.95471 0.00172 -0.00428 -0.00164 -0.00593 -2.96064 D231 -0.89631 -0.00026 -0.00132 -0.00509 -0.00638 -0.90269 D232 1.19779 -0.00072 -0.00555 -0.00416 -0.00972 1.18808 D233 1.28880 0.00210 -0.00425 0.00264 -0.00160 1.28720 D234 -2.93598 0.00011 -0.00129 -0.00080 -0.00205 -2.93803 D235 -0.84188 -0.00035 -0.00552 0.00013 -0.00538 -0.84726 D236 1.15103 -0.00021 0.00644 -0.00713 -0.00066 1.15037 D237 -1.06564 -0.00090 0.00165 -0.01042 -0.00881 -1.07445 D238 -3.11222 -0.00077 0.00145 -0.00777 -0.00631 -3.11853 D239 3.09525 -0.00025 0.00506 -0.01333 -0.00829 3.08696 D240 -0.02725 0.00027 0.01011 0.00125 0.01138 -0.01587 D241 1.04056 -0.00007 -0.00203 0.00089 -0.00114 1.03942 D242 3.12993 0.00000 -0.00197 0.00118 -0.00079 3.12914 D243 -1.06570 0.00003 -0.00134 0.00081 -0.00053 -1.06623 Item Value Threshold Converged? Maximum Force 0.008542 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.438572 0.001800 NO RMS Displacement 0.070450 0.001200 NO Predicted change in Energy=-8.440465D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:21:47 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.397701 -0.203646 -0.784698 2 6 0 5.549386 0.745911 0.391172 3 6 0 5.780688 2.036728 -0.386713 4 6 0 7.309857 2.261691 -0.470058 5 6 0 8.014646 0.985884 -0.839498 6 1 0 5.315612 2.860077 0.164392 7 1 0 7.488704 3.015121 -1.251477 8 1 0 9.054111 1.013130 -1.144010 9 1 0 6.082067 0.787244 1.349562 10 8 0 6.094058 -0.362525 -0.380804 11 8 0 4.203863 0.484749 0.543893 12 8 0 5.176928 2.004971 -1.665747 13 1 0 5.372180 1.140677 -2.063840 14 8 0 7.844010 2.687836 0.785692 15 1 0 7.517860 3.586979 0.957296 16 6 0 8.082252 -1.472116 -1.182652 17 8 0 7.284358 -2.540368 -1.001851 18 8 0 9.214981 -1.522142 -1.612337 19 6 0 7.863598 -3.812008 -1.347180 20 1 0 8.130393 -3.832788 -2.406873 21 1 0 8.759062 -3.995402 -0.748352 22 1 0 7.091399 -4.547968 -1.125881 23 6 0 2.620241 0.237456 2.359778 24 6 0 1.431527 -0.264981 0.334470 25 6 0 2.267248 -1.535673 -0.003317 26 6 0 3.387265 -1.748895 1.047363 27 6 0 3.817166 -0.391526 1.617439 28 1 0 2.574278 -0.199785 3.363873 29 1 0 2.723108 -1.379069 -0.984392 30 1 0 2.942400 -2.308276 1.884270 31 1 0 4.652990 -0.514883 2.311934 32 1 0 1.930856 0.602090 -0.112717 33 8 0 1.364476 -0.083733 1.754848 34 8 0 0.145809 -0.289737 -0.219792 35 8 0 1.477562 -2.712573 -0.154213 36 1 0 1.210869 -3.022799 0.726742 37 8 0 4.449086 -2.545370 0.588499 38 1 0 5.046918 -2.004980 0.037871 39 6 0 2.836564 1.751615 2.547590 40 8 0 1.814973 2.550020 2.252029 41 8 0 3.888936 2.164940 2.983692 42 6 0 -2.081902 0.451386 0.306739 43 6 0 -3.609071 -0.987078 -0.835274 44 6 0 -3.089075 -2.038343 0.173473 45 6 0 -1.560302 -2.038635 0.183737 46 6 0 -1.005431 -0.619787 0.567785 47 1 0 -2.775335 0.434009 1.157593 48 1 0 -3.430628 -3.023775 -0.174182 49 1 0 -1.234524 -2.756593 0.953953 50 1 0 -0.756053 -0.589412 1.627233 51 1 0 -3.606889 -1.387469 -1.853062 52 8 0 -2.790905 0.173778 -0.900022 53 8 0 -4.918445 -0.674983 -0.423894 54 8 0 -3.530987 -1.782251 1.495141 55 1 0 -4.490960 -1.621049 1.452264 56 8 0 -1.169444 -2.450198 -1.101118 57 1 0 -0.192452 -2.479567 -1.086581 58 6 0 -1.489407 1.850156 0.263419 59 8 0 -1.972184 2.601435 -0.727586 60 8 0 -0.695118 2.253066 1.092153 61 6 0 -1.465445 3.952305 -0.796651 62 1 0 -1.944874 4.391171 -1.670712 63 1 0 -1.728333 4.500249 0.110962 64 1 0 -0.379719 3.940660 -0.912039 65 6 0 -7.286809 -0.490978 -0.841006 66 6 0 -6.953896 1.423745 0.595244 67 6 0 -5.897859 2.073109 -0.340029 68 6 0 -5.766553 1.297417 -1.659809 69 6 0 -5.861583 -0.209902 -1.403313 70 1 0 -7.942379 -0.717906 -1.687529 71 1 0 -4.926827 2.079615 0.174487 72 1 0 -6.640119 1.561219 -2.267156 73 1 0 -5.709690 -0.769332 -2.334830 74 1 0 -6.472681 0.770433 1.327022 75 8 0 -7.864915 0.622676 -0.194198 76 8 0 -7.687785 2.363480 1.282568 77 1 0 -7.779748 3.131035 0.688969 78 8 0 -6.306289 3.410287 -0.614116 79 1 0 -5.776158 3.708392 -1.371694 80 8 0 -4.645991 1.725442 -2.408980 81 1 0 -3.838445 1.488517 -1.909280 82 6 0 -7.241630 -1.723709 0.070633 83 8 0 -7.289424 -2.848090 -0.671407 84 8 0 -7.134466 -1.707289 1.276750 85 1 0 1.022782 2.055276 1.942256 86 6 0 -7.183125 -4.081177 0.064241 87 1 0 -7.994526 -4.161245 0.791466 88 1 0 -7.252809 -4.872824 -0.681634 89 1 0 -6.226040 -4.130466 0.590804 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1244284 0.0232208 0.0213097 Leave Link 202 at Thu Mar 27 06:21:47 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7756.8139582452 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:21:47 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 716 716 716 722 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:21:49 2014, MaxMem= 1048576000 cpu: 19.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:21:49 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= -0.003362 -0.002041 0.000450 Rot= 1.000000 0.000000 0.000083 0.000031 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.87793768180 Leave Link 401 at Thu Mar 27 06:21:55 2014, MaxMem= 1048576000 cpu: 43.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96786339646 DIIS: error= 2.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96786339646 IErMin= 1 ErrMin= 2.09D-03 ErrMax= 2.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-03 BMatP= 7.31D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.09D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.395 Goal= None Shift= 0.000 GapD= 1.395 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.77D-04 MaxDP=9.58D-03 OVMax= 1.41D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.77D-04 CP: 1.00D+00 E= -2856.98135020136 Delta-E= -0.013486804897 Rises=F Damp=F DIIS: error= 2.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.98135020136 IErMin= 2 ErrMin= 2.17D-04 ErrMax= 2.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 7.31D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03 Coeff-Com: -0.561D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.559D-01 0.106D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.27D-05 MaxDP=3.58D-03 DE=-1.35D-02 OVMax= 3.00D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.05D-05 CP: 1.00D+00 1.07D+00 E= -2856.98135590004 Delta-E= -0.000005698677 Rises=F Damp=F DIIS: error= 2.90D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.98135590004 IErMin= 2 ErrMin= 2.17D-04 ErrMax= 2.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-04 BMatP= 1.39D-04 IDIUse=3 WtCom= 3.70D-01 WtEn= 6.30D-01 Coeff-Com: -0.472D-01 0.641D+00 0.406D+00 Coeff-En: 0.000D+00 0.489D+00 0.511D+00 Coeff: -0.175D-01 0.545D+00 0.472D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.23D-05 MaxDP=3.03D-03 DE=-5.70D-06 OVMax= 2.28D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.07D-05 CP: 1.00D+00 1.08D+00 3.69D-01 E= -2856.98151061963 Delta-E= -0.000154719595 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.98151061963 IErMin= 4 ErrMin= 1.66D-04 ErrMax= 1.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-05 BMatP= 1.39D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: -0.174D-01 0.200D+00 0.303D+00 0.515D+00 Coeff-En: 0.000D+00 0.000D+00 0.156D+00 0.844D+00 Coeff: -0.173D-01 0.200D+00 0.303D+00 0.515D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.05D-06 MaxDP=9.29D-04 DE=-1.55D-04 OVMax= 1.11D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.98141230776 Delta-E= 0.000098311872 Rises=F Damp=F DIIS: error= 7.15D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98141230776 IErMin= 1 ErrMin= 7.15D-05 ErrMax= 7.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.05D-06 MaxDP=9.29D-04 DE= 9.83D-05 OVMax= 9.91D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.47D-05 CP: 1.00D+00 E= -2856.98140925879 Delta-E= 0.000003048974 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.98141230776 IErMin= 1 ErrMin= 7.15D-05 ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 1.10D-05 IDIUse=3 WtCom= 4.63D-01 WtEn= 5.37D-01 Coeff-Com: 0.565D+00 0.435D+00 Coeff-En: 0.585D+00 0.415D+00 Coeff: 0.576D+00 0.424D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.06D-06 MaxDP=8.17D-04 DE= 3.05D-06 OVMax= 9.41D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.97D-06 CP: 1.00D+00 9.61D-01 E= -2856.98141982189 Delta-E= -0.000010563102 Rises=F Damp=F DIIS: error= 5.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.98141982189 IErMin= 3 ErrMin= 5.47D-05 ErrMax= 5.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-06 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-01 0.276D+00 0.699D+00 Coeff: 0.245D-01 0.276D+00 0.699D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=2.59D-04 DE=-1.06D-05 OVMax= 2.92D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.63D-07 CP: 1.00D+00 9.79D-01 7.28D-01 E= -2856.98142149601 Delta-E= -0.000001674116 Rises=F Damp=F DIIS: error= 7.61D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.98142149601 IErMin= 4 ErrMin= 7.61D-06 ErrMax= 7.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-07 BMatP= 2.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-02 0.159D+00 0.441D+00 0.405D+00 Coeff: -0.499D-02 0.159D+00 0.441D+00 0.405D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.63D-07 MaxDP=6.96D-05 DE=-1.67D-06 OVMax= 3.96D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.57D-07 CP: 1.00D+00 9.80D-01 7.39D-01 4.43D-01 E= -2856.98142168677 Delta-E= -0.000000190759 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.98142168677 IErMin= 5 ErrMin= 1.15D-06 ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 2.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-02 0.794D-01 0.222D+00 0.215D+00 0.487D+00 Coeff: -0.303D-02 0.794D-01 0.222D+00 0.215D+00 0.487D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.40D-08 MaxDP=6.93D-06 DE=-1.91D-07 OVMax= 9.60D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.36D-08 CP: 1.00D+00 9.80D-01 7.38D-01 4.40D-01 7.81D-01 E= -2856.98142168809 Delta-E= -0.000000001321 Rises=F Damp=F DIIS: error= 5.02D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.98142168809 IErMin= 6 ErrMin= 5.02D-07 ErrMax= 5.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-10 BMatP= 2.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.945D-03 0.215D-01 0.606D-01 0.620D-01 0.271D+00 0.586D+00 Coeff: -0.945D-03 0.215D-01 0.606D-01 0.620D-01 0.271D+00 0.586D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=3.38D-06 DE=-1.32D-09 OVMax= 4.95D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.18D-08 CP: 1.00D+00 9.80D-01 7.38D-01 4.42D-01 8.13D-01 CP: 8.00D-01 E= -2856.98142168850 Delta-E= -0.000000000411 Rises=F Damp=F DIIS: error= 3.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.98142168850 IErMin= 7 ErrMin= 3.18D-07 ErrMax= 3.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-11 BMatP= 2.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.670D-04-0.538D-03-0.121D-02 0.108D-02 0.898D-01 0.405D+00 Coeff-Com: 0.506D+00 Coeff: -0.670D-04-0.538D-03-0.121D-02 0.108D-02 0.898D-01 0.405D+00 Coeff: 0.506D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=1.21D-06 DE=-4.11D-10 OVMax= 2.05D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.38D-09 CP: 1.00D+00 9.80D-01 7.38D-01 4.44D-01 8.31D-01 CP: 8.58D-01 6.35D-01 E= -2856.98142168848 Delta-E= 0.000000000022 Rises=F Damp=F DIIS: error= 5.13D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.98142168850 IErMin= 8 ErrMin= 5.13D-08 ErrMax= 5.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-12 BMatP= 8.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.522D-04-0.241D-02-0.662D-02-0.555D-02 0.209D-01 0.156D+00 Coeff-Com: 0.256D+00 0.581D+00 Coeff: 0.522D-04-0.241D-02-0.662D-02-0.555D-02 0.209D-01 0.156D+00 Coeff: 0.256D+00 0.581D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.96D-09 MaxDP=3.17D-07 DE= 2.18D-11 OVMax= 4.87D-07 SCF Done: E(RB3LYP) = -2856.98142169 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0086 KE= 2.832509799217D+03 PE=-2.220635706995D+04 EE= 8.760051890795D+03 Leave Link 502 at Thu Mar 27 06:25:04 2014, MaxMem= 1048576000 cpu: 1506.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 06:25:05 2014, MaxMem= 1048576000 cpu: 4.3 (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 Thu Mar 27 06:25:05 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 06:25:59 2014, MaxMem= 1048576000 cpu: 430.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.04195810D-01-1.10226188D+00-1.07824346D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000327600 -0.000128336 0.000028230 2 6 0.000073473 -0.000435603 -0.000391371 3 6 0.000171743 -0.000172682 -0.000142831 4 6 0.000201664 0.000209333 0.000202566 5 6 -0.000124838 0.000115837 -0.000049200 6 1 -0.000007080 0.000084348 -0.000163670 7 1 -0.000049006 -0.000027432 -0.000060188 8 1 0.000001020 0.000008940 0.000033548 9 1 -0.000088832 -0.000161176 0.000099321 10 8 -0.000006364 0.000399212 0.000234775 11 8 0.000133503 0.001045084 0.000841465 12 8 -0.000013802 0.000270722 -0.000064326 13 1 -0.000067756 0.000029857 0.000132270 14 8 -0.000191880 -0.000000544 -0.000136213 15 1 0.000125323 0.000038299 -0.000018087 16 6 0.000104538 -0.000067226 0.000011135 17 8 0.000105838 0.000111897 -0.000077610 18 8 -0.000150995 -0.000014601 0.000037645 19 6 -0.000046987 -0.000105472 -0.000004716 20 1 -0.000006495 0.000012698 -0.000008978 21 1 0.000005606 0.000014746 0.000014295 22 1 0.000009704 -0.000046598 -0.000012105 23 6 0.000550041 -0.000202977 -0.000529651 24 6 0.000228067 0.001159927 -0.000004261 25 6 -0.000046040 -0.000766721 -0.000189809 26 6 -0.000088758 -0.000319367 -0.000256103 27 6 -0.000718707 -0.000203722 0.000351419 28 1 0.000325219 0.000173160 0.000031651 29 1 0.000123044 0.000025042 0.000127432 30 1 -0.000029495 -0.000147846 -0.000128671 31 1 -0.000053803 0.000197786 0.000009524 32 1 -0.000112890 -0.000148057 -0.000044852 33 8 -0.000117100 0.000304985 -0.000566596 34 8 -0.000421065 -0.001389454 0.000369695 35 8 -0.000754102 0.000599389 0.000329291 36 1 0.000605727 -0.000308161 -0.000040757 37 8 0.000059197 -0.000249905 0.000356361 38 1 -0.000203109 -0.000150667 -0.000218215 39 6 -0.000589932 -0.000164545 0.001457537 40 8 -0.000183968 0.000107817 -0.000452620 41 8 -0.000010362 -0.000364750 -0.001108048 42 6 -0.000182978 0.000173867 -0.000011619 43 6 0.000634029 -0.000333529 -0.000295885 44 6 0.000010050 0.000147880 -0.000394346 45 6 0.000104058 0.000194222 -0.000333866 46 6 -0.000016322 0.000499414 0.000076444 47 1 -0.000004311 0.000008449 -0.000009993 48 1 0.000001804 0.000104062 -0.000015952 49 1 -0.000010979 0.000027390 0.000008812 50 1 0.000038061 -0.000130078 0.000002286 51 1 -0.000070837 -0.000192490 0.000158582 52 8 -0.000553229 0.000586115 0.000280273 53 8 0.000536947 0.000978660 0.000590677 54 8 -0.000813619 0.000072209 0.000288228 55 1 -0.000139810 -0.000215762 0.000058642 56 8 0.000356258 -0.000401072 0.000094281 57 1 0.000316131 0.000443128 -0.000493061 58 6 0.000875307 -0.000603527 -0.000485522 59 8 -0.000445894 0.000251285 0.000126883 60 8 -0.000001898 0.000198665 -0.000053850 61 6 -0.000152832 -0.000115841 -0.000062361 62 1 -0.000014272 0.000072214 0.000003475 63 1 0.000020095 0.000023561 0.000002617 64 1 0.000060202 -0.000016783 -0.000007541 65 6 -0.000829585 0.000288481 0.000367587 66 6 -0.000089437 -0.000650747 0.000045936 67 6 -0.000076815 0.000008033 -0.000278873 68 6 -0.000096526 -0.000591490 0.000254654 69 6 -0.000309913 -0.000403485 -0.000420423 70 1 -0.000095909 0.000072253 0.000152335 71 1 0.000189633 -0.000056359 0.000168954 72 1 -0.000077913 -0.000060310 0.000091512 73 1 0.000172375 0.000138541 0.000098862 74 1 0.000008983 0.000032174 -0.000090218 75 8 0.000183524 0.000262792 -0.000542282 76 8 0.000186988 0.000254428 -0.000002833 77 1 -0.000231266 0.000107909 -0.000091215 78 8 0.000277963 0.000212755 0.000400218 79 1 -0.000209977 -0.000003801 -0.000227659 80 8 0.000455974 0.000189313 0.000433983 81 1 0.000314999 -0.000375945 -0.000200510 82 6 0.001418201 0.000090499 0.000404442 83 8 -0.000369159 -0.000131421 0.000025328 84 8 -0.000640808 -0.000255170 -0.000401800 85 1 0.000191344 -0.000119420 0.000293186 86 6 0.000007385 0.000011772 -0.000089844 87 1 -0.000015592 -0.000027854 0.000016147 88 1 0.000000783 -0.000083461 0.000035995 89 1 0.000020842 -0.000014762 0.000030033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457537 RMS 0.000334113 Leave Link 716 at Thu Mar 27 06:25:59 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 0.002316958 RMS 0.000298278 Search for a local minimum. Step number 15 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29828D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -4.41D-04 DEPred=-8.44D-04 R= 5.22D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 8.9144D-01 5.7967D-01 Trust test= 5.22D-01 RLast= 1.93D-01 DXMaxT set to 5.80D-01 ITU= 1 0 -1 1 1 1 1 0 -1 1 0 0 -1 1 0 Eigenvalues --- 0.00202 0.00316 0.00340 0.00402 0.00521 Eigenvalues --- 0.00550 0.00573 0.00578 0.00643 0.00737 Eigenvalues --- 0.00947 0.00971 0.00985 0.01081 0.01129 Eigenvalues --- 0.01220 0.01269 0.01282 0.01303 0.01328 Eigenvalues --- 0.01355 0.01374 0.01419 0.01432 0.01438 Eigenvalues --- 0.01498 0.01504 0.01517 0.01525 0.01559 Eigenvalues --- 0.01570 0.01619 0.01711 0.01864 0.01929 Eigenvalues --- 0.02023 0.02149 0.02167 0.02215 0.02244 Eigenvalues --- 0.02322 0.02971 0.03010 0.03069 0.03135 Eigenvalues --- 0.03544 0.03645 0.03766 0.03954 0.04251 Eigenvalues --- 0.04295 0.04326 0.04441 0.04546 0.04626 Eigenvalues --- 0.04631 0.04756 0.04776 0.04875 0.04911 Eigenvalues --- 0.04991 0.05058 0.05107 0.05207 0.05251 Eigenvalues --- 0.05377 0.05430 0.05510 0.05623 0.05709 Eigenvalues --- 0.05796 0.05863 0.05919 0.06113 0.06123 Eigenvalues --- 0.06357 0.06407 0.06500 0.06646 0.06666 Eigenvalues --- 0.06798 0.06821 0.06909 0.06928 0.07020 Eigenvalues --- 0.07094 0.07125 0.07419 0.07527 0.07819 Eigenvalues --- 0.07928 0.07983 0.08490 0.08742 0.09327 Eigenvalues --- 0.09528 0.09670 0.10135 0.10239 0.10252 Eigenvalues --- 0.10284 0.10676 0.10703 0.10724 0.10968 Eigenvalues --- 0.11367 0.11526 0.11940 0.12589 0.12858 Eigenvalues --- 0.13277 0.14450 0.15816 0.15880 0.15904 Eigenvalues --- 0.15982 0.15989 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16019 0.16061 0.16089 Eigenvalues --- 0.16104 0.16206 0.16549 0.16663 0.16971 Eigenvalues --- 0.17053 0.17418 0.17662 0.18039 0.18331 Eigenvalues --- 0.18942 0.19291 0.19415 0.19540 0.19845 Eigenvalues --- 0.20055 0.20128 0.20776 0.20957 0.21518 Eigenvalues --- 0.21595 0.22366 0.23506 0.23863 0.24811 Eigenvalues --- 0.24889 0.24991 0.24997 0.24998 0.24999 Eigenvalues --- 0.25006 0.25051 0.25232 0.25269 0.25584 Eigenvalues --- 0.25878 0.26036 0.26306 0.26452 0.26720 Eigenvalues --- 0.27061 0.27421 0.27578 0.27675 0.27748 Eigenvalues --- 0.28129 0.28176 0.28394 0.28640 0.28893 Eigenvalues --- 0.30195 0.30325 0.30438 0.30514 0.30554 Eigenvalues --- 0.30634 0.30637 0.30671 0.30724 0.30747 Eigenvalues --- 0.30853 0.30919 0.31004 0.31072 0.31136 Eigenvalues --- 0.31166 0.31235 0.31255 0.31345 0.31498 Eigenvalues --- 0.31657 0.31765 0.31783 0.31806 0.31870 Eigenvalues --- 0.31918 0.31930 0.31938 0.31942 0.32280 Eigenvalues --- 0.33295 0.33663 0.35182 0.36236 0.37364 Eigenvalues --- 0.38203 0.38461 0.38966 0.39584 0.40202 Eigenvalues --- 0.40635 0.40835 0.40942 0.41015 0.41308 Eigenvalues --- 0.41409 0.42181 0.42416 0.42603 0.43002 Eigenvalues --- 0.43272 0.43714 0.43724 0.44010 0.44462 Eigenvalues --- 0.44565 0.44868 0.46680 0.47305 0.51021 Eigenvalues --- 0.51965 0.52150 0.52432 0.53130 0.53187 Eigenvalues --- 0.53307 0.53544 0.53595 0.54054 0.54105 Eigenvalues --- 0.54121 0.54184 0.54254 0.54440 0.58870 Eigenvalues --- 0.63328 0.79032 0.88004 0.89772 0.90061 Eigenvalues --- 0.90326 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.00604623D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.28D-04 SmlDif= 1.00D-05 RMS Error= 0.9510776253D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.70965 0.21119 0.05827 -0.03065 0.05154 Iteration 1 RMS(Cart)= 0.05121362 RMS(Int)= 0.00030887 Iteration 2 RMS(Cart)= 0.00076867 RMS(Int)= 0.00001475 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001475 ITry= 1 IFail=0 DXMaxC= 2.38D-01 DCOld= 1.00D+10 DXMaxT= 5.80D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53435 0.00007 -0.00004 -0.00009 -0.00013 2.53422 R2 2.59647 0.00025 0.00021 -0.00016 0.00006 2.59653 R3 2.82575 0.00010 -0.00036 0.00086 0.00050 2.82625 R4 2.88133 0.00049 0.00038 -0.00093 -0.00055 2.88078 R5 2.07351 0.00004 0.00029 -0.00001 0.00028 2.07379 R6 2.75229 -0.00022 0.00049 -0.00225 -0.00176 2.75053 R7 2.60615 0.00043 0.00076 -0.00142 -0.00067 2.60549 R8 2.92506 0.00009 0.00028 -0.00097 -0.00069 2.92437 R9 2.06829 -0.00002 0.00055 -0.00117 -0.00062 2.06767 R10 2.67345 -0.00003 -0.00008 0.00008 0.00001 2.67346 R11 2.84145 -0.00003 -0.00002 -0.00047 -0.00049 2.84096 R12 2.07892 0.00002 0.00032 -0.00033 -0.00001 2.07891 R13 2.70160 -0.00015 -0.00012 0.00053 0.00041 2.70201 R14 2.04750 -0.00001 0.00028 -0.00071 -0.00043 2.04708 R15 2.71877 0.00047 0.00046 -0.00064 -0.00018 2.71859 R16 1.83567 -0.00009 -0.00005 0.00012 0.00007 1.83574 R17 1.83632 -0.00001 -0.00006 0.00009 0.00003 1.83635 R18 2.54271 -0.00004 0.00024 -0.00045 -0.00021 2.54250 R19 2.29133 -0.00015 0.00036 -0.00095 -0.00059 2.29074 R20 2.72005 0.00010 -0.00013 0.00031 0.00018 2.72023 R21 2.06539 0.00001 0.00034 -0.00078 -0.00044 2.06495 R22 2.06498 0.00001 0.00034 -0.00081 -0.00047 2.06452 R23 2.05876 0.00002 0.00043 -0.00099 -0.00057 2.05820 R24 2.91491 -0.00072 0.00028 -0.00268 -0.00240 2.91250 R25 2.07138 -0.00005 0.00055 -0.00149 -0.00094 2.07044 R26 2.70307 -0.00020 -0.00012 0.00037 0.00025 2.70331 R27 2.91211 -0.00059 -0.00068 0.00076 0.00008 2.91219 R28 2.94409 0.00012 -0.00043 0.00320 0.00277 2.94686 R29 2.07105 -0.00015 0.00041 -0.00055 -0.00014 2.07092 R30 2.70885 -0.00032 0.00034 -0.00265 -0.00231 2.70654 R31 2.64622 -0.00031 0.00028 -0.00037 -0.00009 2.64613 R32 2.92989 0.00002 0.00010 -0.00151 -0.00141 2.92848 R33 2.06564 -0.00006 0.00058 -0.00134 -0.00076 2.06487 R34 2.69342 -0.00019 0.00003 -0.00134 -0.00131 2.69211 R35 2.89828 0.00111 0.00018 0.00245 0.00262 2.90091 R36 2.07975 -0.00001 0.00049 -0.00089 -0.00040 2.07935 R37 2.65397 0.00007 -0.00005 0.00009 0.00003 2.65400 R38 2.06676 -0.00006 0.00041 -0.00083 -0.00042 2.06635 R39 2.70869 -0.00094 0.00000 -0.00219 -0.00219 2.70649 R40 1.83551 -0.00010 -0.00003 -0.00006 -0.00008 1.83543 R41 1.84441 -0.00008 -0.00009 0.00017 0.00008 1.84450 R42 2.51302 0.00002 0.00046 -0.00050 -0.00004 2.51298 R43 2.29001 -0.00053 0.00045 -0.00157 -0.00112 2.28889 R44 1.85953 -0.00019 0.00003 -0.00069 -0.00066 1.85888 R45 2.91186 -0.00021 0.00021 -0.00156 -0.00136 2.91051 R46 2.07449 -0.00001 0.00041 -0.00054 -0.00013 2.07435 R47 2.69644 -0.00068 0.00017 -0.00124 -0.00106 2.69538 R48 2.87181 -0.00003 -0.00025 0.00087 0.00062 2.87244 R49 2.92336 -0.00053 -0.00004 -0.00090 -0.00094 2.92242 R50 2.06682 -0.00008 0.00050 -0.00122 -0.00072 2.06610 R51 2.68659 -0.00029 0.00029 -0.00203 -0.00174 2.68485 R52 2.65982 -0.00046 -0.00027 0.00162 0.00135 2.66117 R53 2.88903 0.00060 0.00023 0.00012 0.00037 2.88939 R54 2.07749 -0.00009 0.00049 -0.00112 -0.00063 2.07686 R55 2.67760 0.00059 -0.00001 0.00077 0.00076 2.67836 R56 2.96904 -0.00009 -0.00020 -0.00277 -0.00298 2.96606 R57 2.08284 -0.00001 0.00029 0.00004 0.00034 2.08318 R58 2.65438 0.00054 0.00041 -0.00019 0.00022 2.65460 R59 2.05758 0.00001 0.00035 -0.00107 -0.00072 2.05687 R60 2.71560 -0.00057 -0.00037 0.00255 0.00218 2.71779 R61 1.84127 0.00010 0.00011 -0.00076 -0.00065 1.84062 R62 1.84728 0.00030 -0.00007 0.00104 0.00098 1.84826 R63 2.52092 0.00027 0.00064 -0.00089 -0.00026 2.52066 R64 2.29898 0.00003 0.00055 -0.00194 -0.00139 2.29758 R65 2.72959 -0.00006 0.00012 -0.00088 -0.00076 2.72883 R66 2.05836 0.00003 0.00042 -0.00086 -0.00044 2.05792 R67 2.06414 0.00001 0.00033 -0.00071 -0.00038 2.06377 R68 2.06340 0.00006 0.00029 -0.00066 -0.00037 2.06302 R69 2.94365 0.00033 0.00019 0.00023 0.00042 2.94407 R70 2.06825 -0.00008 0.00050 -0.00064 -0.00014 2.06811 R71 2.66766 -0.00004 0.00040 -0.00310 -0.00271 2.66495 R72 2.89859 0.00035 -0.00001 -0.00014 -0.00015 2.89844 R73 2.93463 -0.00003 -0.00041 0.00240 0.00200 2.93663 R74 2.06481 -0.00008 0.00053 -0.00104 -0.00051 2.06430 R75 2.73514 0.00012 0.00038 -0.00168 -0.00130 2.73383 R76 2.60077 0.00022 0.00029 -0.00076 -0.00047 2.60030 R77 2.90352 -0.00030 -0.00016 -0.00039 -0.00055 2.90297 R78 2.07670 0.00025 0.00061 -0.00116 -0.00054 2.07615 R79 2.69244 0.00014 -0.00003 -0.00011 -0.00014 2.69229 R80 2.89494 -0.00091 -0.00055 -0.00064 -0.00118 2.89376 R81 2.07145 0.00000 0.00056 -0.00116 -0.00060 2.07085 R82 2.67256 0.00043 -0.00008 0.00091 0.00083 2.67339 R83 2.07333 -0.00013 0.00052 -0.00189 -0.00138 2.07195 R84 1.84184 0.00016 -0.00004 0.00005 0.00001 1.84185 R85 1.83589 0.00006 -0.00015 0.00086 0.00072 1.83660 R86 1.84958 0.00025 -0.00003 0.00008 0.00005 1.84964 R87 2.54738 0.00021 0.00018 0.00067 0.00084 2.54822 R88 2.28842 -0.00046 0.00043 -0.00207 -0.00164 2.28678 R89 2.72080 0.00010 -0.00004 -0.00032 -0.00037 2.72043 R90 2.06460 0.00002 0.00036 -0.00081 -0.00044 2.06415 R91 2.05962 0.00004 0.00041 -0.00085 -0.00044 2.05918 R92 2.06639 0.00003 0.00033 -0.00060 -0.00027 2.06612 A1 2.15441 -0.00012 0.00015 -0.00065 -0.00050 2.15391 A2 2.13050 0.00006 0.00017 0.00000 0.00017 2.13067 A3 1.99818 0.00005 -0.00033 0.00067 0.00034 1.99853 A4 1.91779 0.00015 -0.00067 0.00299 0.00233 1.92012 A5 1.89352 -0.00014 0.00021 -0.00154 -0.00132 1.89220 A6 1.94423 0.00000 -0.00009 -0.00172 -0.00181 1.94242 A7 1.88607 -0.00011 0.00000 -0.00056 -0.00056 1.88551 A8 1.96498 -0.00021 0.00027 -0.00062 -0.00035 1.96463 A9 1.85401 0.00031 0.00032 0.00132 0.00164 1.85565 A10 1.87588 0.00007 0.00038 0.00007 0.00045 1.87634 A11 1.89179 0.00009 -0.00010 0.00080 0.00071 1.89249 A12 1.95789 0.00002 0.00014 -0.00109 -0.00095 1.95694 A13 1.91513 -0.00009 -0.00030 0.00087 0.00057 1.91570 A14 1.95648 0.00002 0.00021 -0.00104 -0.00083 1.95565 A15 1.86583 -0.00011 -0.00036 0.00049 0.00013 1.86596 A16 1.93155 -0.00001 0.00033 -0.00028 0.00004 1.93159 A17 1.87380 -0.00002 0.00058 -0.00266 -0.00208 1.87172 A18 1.94458 0.00004 -0.00031 0.00122 0.00091 1.94549 A19 1.90750 0.00001 -0.00012 0.00012 0.00000 1.90750 A20 1.86879 -0.00001 -0.00020 0.00090 0.00070 1.86949 A21 1.93802 -0.00001 -0.00028 0.00073 0.00045 1.93848 A22 2.12576 0.00008 -0.00007 0.00037 0.00029 2.12606 A23 2.06589 -0.00003 0.00019 0.00002 0.00021 2.06610 A24 2.09139 -0.00005 -0.00013 -0.00033 -0.00046 2.09093 A25 2.00714 0.00018 0.00028 -0.00134 -0.00106 2.00609 A26 2.04902 0.00028 0.00064 -0.00037 0.00027 2.04929 A27 1.88042 -0.00012 0.00026 -0.00118 -0.00092 1.87950 A28 1.88129 0.00009 -0.00008 0.00023 0.00014 1.88143 A29 1.94577 0.00005 -0.00028 0.00043 0.00015 1.94592 A30 2.16154 0.00000 0.00033 -0.00033 0.00000 2.16153 A31 2.17588 -0.00005 -0.00005 -0.00010 -0.00015 2.17573 A32 2.01587 0.00011 0.00015 0.00030 0.00045 2.01632 A33 1.92585 -0.00003 -0.00005 0.00000 -0.00006 1.92579 A34 1.92470 -0.00004 -0.00003 -0.00007 -0.00009 1.92461 A35 1.83676 0.00008 -0.00040 0.00087 0.00046 1.83722 A36 1.90509 0.00001 0.00015 -0.00020 -0.00005 1.90504 A37 1.93598 -0.00001 0.00017 -0.00037 -0.00020 1.93578 A38 1.93493 -0.00001 0.00015 -0.00020 -0.00005 1.93489 A39 1.88676 -0.00027 0.00026 -0.00158 -0.00132 1.88544 A40 1.96724 0.00027 -0.00001 0.00011 0.00011 1.96734 A41 1.92878 0.00010 -0.00043 0.00065 0.00023 1.92901 A42 1.83487 0.00026 0.00152 -0.00251 -0.00099 1.83388 A43 1.86104 0.00008 0.00046 -0.00181 -0.00135 1.85969 A44 1.97731 -0.00044 -0.00158 0.00452 0.00294 1.98025 A45 1.88853 0.00001 -0.00035 0.00246 0.00211 1.89064 A46 1.92096 -0.00017 -0.00048 0.00344 0.00297 1.92393 A47 1.97391 0.00015 0.00119 -0.00914 -0.00795 1.96596 A48 1.90243 0.00029 0.00007 -0.00016 -0.00010 1.90233 A49 1.84503 -0.00001 -0.00120 0.00600 0.00481 1.84984 A50 1.92995 -0.00025 0.00068 -0.00219 -0.00151 1.92844 A51 1.93130 0.00002 -0.00020 -0.00112 -0.00130 1.93000 A52 1.87702 -0.00011 0.00041 -0.00266 -0.00226 1.87476 A53 1.98147 -0.00002 -0.00047 0.00150 0.00102 1.98249 A54 1.90357 0.00001 0.00027 0.00001 0.00027 1.90384 A55 1.93738 -0.00005 -0.00009 0.00103 0.00093 1.93832 A56 1.82796 0.00015 0.00015 0.00119 0.00134 1.82930 A57 1.90992 -0.00007 0.00018 -0.00055 -0.00035 1.90957 A58 1.86839 0.00003 -0.00024 0.00027 0.00002 1.86842 A59 1.98531 -0.00017 0.00013 0.00054 0.00066 1.98597 A60 1.85509 -0.00016 -0.00024 -0.00083 -0.00107 1.85402 A61 1.99483 0.00049 0.00021 0.00307 0.00327 1.99809 A62 1.83985 -0.00015 -0.00011 -0.00287 -0.00298 1.83687 A63 1.89580 -0.00059 -0.00039 -0.00176 -0.00215 1.89365 A64 1.91455 0.00112 0.00145 0.00188 0.00333 1.91789 A65 1.91465 -0.00034 -0.00048 0.00002 -0.00046 1.91419 A66 1.89892 -0.00030 -0.00064 0.00079 0.00016 1.89907 A67 1.91071 0.00006 -0.00030 -0.00035 -0.00066 1.91005 A68 1.92882 0.00004 0.00034 -0.00060 -0.00026 1.92856 A69 1.98928 0.00014 -0.00017 0.00164 0.00147 1.99075 A70 2.12237 -0.00038 0.00032 -0.00246 -0.00215 2.12022 A71 1.89635 -0.00008 -0.00091 0.00430 0.00339 1.89974 A72 1.91074 0.00006 0.00020 0.00012 0.00032 1.91106 A73 2.04316 -0.00015 0.00013 0.00055 0.00055 2.04371 A74 2.09543 -0.00022 0.00002 -0.00024 -0.00035 2.09508 A75 2.14401 0.00039 0.00004 0.00047 0.00038 2.14439 A76 1.96769 -0.00043 0.00034 -0.00137 -0.00103 1.96666 A77 1.87442 -0.00018 -0.00017 -0.00141 -0.00158 1.87284 A78 1.93388 -0.00016 -0.00004 0.00374 0.00367 1.93755 A79 1.95229 0.00035 0.00007 0.00124 0.00134 1.95363 A80 1.91617 0.00019 0.00054 -0.00138 -0.00083 1.91534 A81 1.85765 0.00019 0.00002 -0.00032 -0.00031 1.85734 A82 1.92697 -0.00037 -0.00040 -0.00209 -0.00248 1.92448 A83 1.93624 -0.00020 0.00051 -0.00338 -0.00287 1.93337 A84 1.97267 0.00061 0.00046 0.00152 0.00195 1.97462 A85 1.84710 0.00044 -0.00070 0.00383 0.00314 1.85024 A86 1.82905 -0.00006 0.00021 0.00094 0.00116 1.83021 A87 1.93372 0.00027 0.00080 -0.00046 0.00035 1.93407 A88 1.94725 -0.00108 -0.00124 -0.00268 -0.00392 1.94333 A89 1.91839 -0.00056 0.00010 -0.00094 -0.00084 1.91755 A90 1.87391 0.00019 0.00004 -0.00088 -0.00083 1.87309 A91 1.96122 -0.00011 -0.00040 0.00178 0.00137 1.96259 A92 1.88875 0.00020 0.00022 0.00006 0.00028 1.88904 A93 1.88141 0.00057 0.00004 0.00252 0.00256 1.88397 A94 1.93916 -0.00030 0.00002 -0.00263 -0.00261 1.93654 A95 1.93331 -0.00015 0.00003 0.00148 0.00148 1.93479 A96 1.87589 0.00000 0.00013 0.00200 0.00213 1.87802 A97 1.84644 0.00042 0.00075 -0.00275 -0.00199 1.84446 A98 1.88920 0.00008 -0.00021 0.00002 -0.00017 1.88903 A99 1.97134 -0.00037 -0.00027 -0.00101 -0.00128 1.97006 A100 1.94562 0.00004 -0.00040 0.00043 0.00003 1.94564 A101 1.88382 -0.00002 0.00035 0.00157 0.00194 1.88576 A102 1.93615 -0.00040 -0.00090 -0.00196 -0.00284 1.93332 A103 1.92224 0.00005 0.00010 -0.00013 -0.00004 1.92220 A104 1.91734 0.00033 0.00021 0.00250 0.00266 1.92000 A105 1.88121 -0.00011 0.00025 -0.00158 -0.00131 1.87990 A106 1.92189 0.00016 0.00002 -0.00033 -0.00030 1.92158 A107 1.98919 0.00000 -0.00057 0.00506 0.00445 1.99365 A108 2.07500 -0.00232 -0.00084 -0.00254 -0.00338 2.07162 A109 1.87144 0.00006 0.00099 -0.00449 -0.00350 1.86793 A110 1.84762 0.00063 0.00155 -0.00138 0.00017 1.84779 A111 1.98061 -0.00048 -0.00037 -0.00215 -0.00255 1.97806 A112 2.14119 0.00047 0.00010 0.00354 0.00361 2.14479 A113 2.16014 0.00000 0.00034 -0.00258 -0.00227 2.15787 A114 2.02111 0.00015 0.00101 -0.00236 -0.00135 2.01976 A115 1.83461 0.00009 -0.00038 0.00095 0.00057 1.83518 A116 1.92302 0.00003 0.00011 -0.00041 -0.00030 1.92272 A117 1.92188 -0.00004 0.00016 -0.00052 -0.00036 1.92152 A118 1.93770 -0.00005 0.00011 -0.00055 -0.00044 1.93726 A119 1.93602 -0.00001 0.00001 -0.00012 -0.00010 1.93592 A120 1.90972 -0.00002 -0.00002 0.00063 0.00061 1.91033 A121 1.88205 0.00004 -0.00015 0.00210 0.00195 1.88400 A122 1.97985 -0.00035 -0.00070 0.00030 -0.00041 1.97944 A123 1.90987 0.00013 0.00103 -0.00677 -0.00573 1.90414 A124 1.84695 0.00003 -0.00008 0.00005 -0.00002 1.84694 A125 1.88673 -0.00015 -0.00007 0.00006 -0.00001 1.88672 A126 1.95385 0.00029 -0.00007 0.00450 0.00443 1.95828 A127 1.93251 -0.00005 -0.00061 0.00225 0.00165 1.93416 A128 1.90812 0.00031 0.00023 -0.00032 -0.00009 1.90803 A129 1.95830 -0.00034 -0.00009 -0.00075 -0.00084 1.95746 A130 1.88764 -0.00015 0.00033 -0.00061 -0.00027 1.88737 A131 1.88456 0.00018 0.00081 -0.00294 -0.00214 1.88243 A132 1.89090 0.00006 -0.00065 0.00236 0.00171 1.89261 A133 1.94371 -0.00026 -0.00056 -0.00038 -0.00095 1.94276 A134 1.89798 0.00009 0.00003 -0.00008 -0.00004 1.89794 A135 1.88953 -0.00001 -0.00049 0.00273 0.00224 1.89177 A136 1.90672 0.00008 0.00014 0.00040 0.00055 1.90726 A137 1.91035 0.00019 0.00092 -0.00280 -0.00187 1.90848 A138 1.91538 -0.00008 -0.00005 0.00015 0.00010 1.91549 A139 1.92583 0.00008 -0.00100 0.00077 -0.00022 1.92560 A140 1.86118 -0.00017 0.00033 0.00019 0.00051 1.86170 A141 1.94974 0.00014 0.00036 -0.00014 0.00022 1.94996 A142 1.85472 0.00016 0.00031 0.00055 0.00085 1.85557 A143 2.02153 -0.00042 -0.00079 0.00138 0.00059 2.02212 A144 1.83910 0.00023 0.00099 -0.00299 -0.00200 1.83710 A145 1.87136 0.00101 0.00107 -0.00214 -0.00107 1.87029 A146 1.97343 -0.00159 -0.00160 -0.00140 -0.00300 1.97043 A147 1.89946 0.00024 0.00098 -0.00183 -0.00084 1.89862 A148 1.86998 0.00042 -0.00071 0.00147 0.00074 1.87072 A149 1.91893 -0.00007 0.00104 0.00078 0.00183 1.92076 A150 1.92939 0.00005 -0.00069 0.00307 0.00238 1.93177 A151 2.01393 -0.00026 0.00013 -0.00021 -0.00010 2.01383 A152 1.85864 0.00020 0.00036 -0.00111 -0.00075 1.85788 A153 1.85622 0.00016 0.00018 -0.00155 -0.00137 1.85485 A154 1.88601 0.00032 0.00082 -0.00077 0.00004 1.88606 A155 1.91999 0.00000 0.00049 -0.00306 -0.00268 1.91731 A156 2.19403 0.00031 0.00038 0.00079 0.00106 2.19509 A157 2.16845 -0.00029 -0.00072 0.00312 0.00229 2.17074 A158 2.01582 0.00005 0.00028 -0.00106 -0.00078 2.01505 A159 1.92627 0.00001 -0.00005 0.00073 0.00068 1.92695 A160 1.84179 0.00012 -0.00030 0.00098 0.00068 1.84247 A161 1.92759 0.00000 0.00001 -0.00034 -0.00033 1.92726 A162 1.93351 -0.00006 0.00008 -0.00040 -0.00032 1.93319 A163 1.90308 -0.00003 0.00013 -0.00059 -0.00045 1.90263 A164 1.93132 -0.00004 0.00012 -0.00034 -0.00023 1.93109 D1 -0.01148 0.00002 0.00151 -0.00760 -0.00609 -0.01757 D2 3.11216 0.00002 0.00095 -0.00414 -0.00319 3.10897 D3 3.11486 -0.00005 0.00097 -0.00582 -0.00484 3.11002 D4 -0.04469 -0.00004 0.00041 -0.00236 -0.00195 -0.04663 D5 -0.33510 -0.00011 -0.00069 -0.00042 -0.00111 -0.33620 D6 2.82070 -0.00005 -0.00019 -0.00207 -0.00227 2.81843 D7 3.10504 0.00009 -0.00043 0.00125 0.00083 3.10587 D8 -0.03553 0.00003 -0.00001 -0.00185 -0.00186 -0.03740 D9 -0.05053 0.00002 -0.00092 0.00288 0.00196 -0.04857 D10 3.09207 -0.00003 -0.00050 -0.00023 -0.00073 3.09135 D11 0.92449 -0.00003 0.00118 -0.00355 -0.00237 0.92212 D12 -1.14431 -0.00001 0.00138 -0.00506 -0.00367 -1.14799 D13 3.08280 0.00006 0.00181 -0.00552 -0.00372 3.07909 D14 -1.13403 0.00010 0.00143 -0.00369 -0.00225 -1.13628 D15 3.08036 0.00012 0.00163 -0.00519 -0.00355 3.07681 D16 1.02429 0.00019 0.00206 -0.00566 -0.00360 1.02069 D17 3.11440 -0.00020 0.00097 -0.00338 -0.00241 3.11199 D18 1.04560 -0.00018 0.00117 -0.00489 -0.00372 1.04189 D19 -1.01047 -0.00011 0.00159 -0.00535 -0.00376 -1.01423 D20 0.91249 -0.00005 -0.00081 0.00553 0.00472 0.91721 D21 -1.16610 -0.00008 -0.00013 0.00313 0.00300 -1.16310 D22 3.00453 0.00006 -0.00063 0.00342 0.00279 3.00732 D23 -2.76665 -0.00001 0.00301 -0.01589 -0.01288 -2.77953 D24 -0.60320 0.00003 0.00226 -0.01372 -0.01146 -0.61466 D25 1.45781 -0.00003 0.00261 -0.01391 -0.01130 1.44652 D26 0.79039 -0.00004 -0.00042 -0.00376 -0.00419 0.78620 D27 2.87086 -0.00005 -0.00003 -0.00540 -0.00543 2.86544 D28 -1.28683 -0.00005 -0.00018 -0.00549 -0.00568 -1.29251 D29 2.84408 0.00006 -0.00049 -0.00229 -0.00278 2.84130 D30 -1.35863 0.00005 -0.00009 -0.00392 -0.00402 -1.36264 D31 0.76687 0.00005 -0.00025 -0.00402 -0.00427 0.76260 D32 -1.36879 -0.00013 -0.00101 -0.00176 -0.00277 -1.37156 D33 0.71168 -0.00014 -0.00061 -0.00340 -0.00400 0.70768 D34 2.83718 -0.00014 -0.00076 -0.00349 -0.00426 2.83292 D35 -0.77727 0.00003 -0.00080 0.00807 0.00727 -0.77000 D36 1.33525 0.00016 -0.00006 0.00663 0.00658 1.34183 D37 -2.84872 -0.00002 -0.00053 0.00741 0.00687 -2.84184 D38 -0.24450 -0.00001 -0.00083 0.00927 0.00844 -0.23606 D39 2.91531 -0.00001 -0.00026 0.00576 0.00549 2.92080 D40 -2.30452 0.00002 -0.00166 0.01263 0.01096 -2.29356 D41 0.85529 0.00002 -0.00110 0.00911 0.00802 0.86330 D42 1.87799 0.00003 -0.00115 0.01116 0.01001 1.88800 D43 -1.24539 0.00003 -0.00058 0.00765 0.00707 -1.23833 D44 -1.20367 -0.00007 0.00072 -0.00896 -0.00824 -1.21192 D45 2.96525 -0.00007 0.00063 -0.00992 -0.00929 2.95596 D46 0.88415 -0.00007 0.00105 -0.01102 -0.00997 0.87418 D47 2.34163 -0.00031 -0.00189 -0.00034 -0.00223 2.33940 D48 -1.86803 -0.00038 -0.00206 0.00067 -0.00138 -1.86942 D49 0.25374 0.00017 -0.00101 0.00114 0.00013 0.25387 D50 -3.13196 -0.00004 0.00045 -0.00263 -0.00219 -3.13414 D51 0.00861 0.00002 0.00002 0.00051 0.00053 0.00914 D52 -1.06557 0.00001 -0.00007 -0.00006 -0.00012 -1.06569 D53 1.04045 -0.00001 0.00007 -0.00035 -0.00028 1.04016 D54 3.12811 0.00000 0.00000 -0.00012 -0.00012 3.12799 D55 -2.76779 0.00081 0.00382 -0.00527 -0.00145 -2.76924 D56 1.43206 -0.00002 0.00267 -0.00697 -0.00431 1.42775 D57 -0.67744 0.00008 0.00283 -0.00651 -0.00368 -0.68112 D58 1.49506 0.00051 0.00180 -0.00128 0.00052 1.49559 D59 -0.58827 -0.00032 0.00065 -0.00298 -0.00233 -0.59061 D60 -2.69777 -0.00022 0.00081 -0.00252 -0.00171 -2.69948 D61 -0.73719 0.00080 0.00429 -0.00800 -0.00371 -0.74091 D62 -2.82053 -0.00003 0.00313 -0.00970 -0.00657 -2.82710 D63 1.35316 0.00007 0.00329 -0.00924 -0.00595 1.34721 D64 -0.54294 0.00029 -0.00111 0.00518 0.00408 -0.53887 D65 -2.59415 0.00032 -0.00235 0.00857 0.00622 -2.58793 D66 1.66357 0.00029 -0.00301 0.00997 0.00695 1.67052 D67 2.33070 0.00014 0.00093 0.00062 0.00156 2.33226 D68 -0.84656 0.00073 0.01025 0.02432 0.03456 -0.81200 D69 -1.90596 -0.00008 0.00129 -0.00196 -0.00067 -1.90663 D70 1.19996 0.00051 0.01060 0.02174 0.03233 1.23229 D71 0.10397 0.00004 0.00256 -0.00371 -0.00114 0.10283 D72 -3.07329 0.00063 0.01187 0.01999 0.03186 -3.04143 D73 1.50999 0.00002 -0.00043 0.00837 0.00795 1.51794 D74 -0.56754 0.00006 -0.00089 0.01062 0.00973 -0.55782 D75 -2.58129 -0.00004 -0.00107 0.01001 0.00894 -2.57234 D76 -0.56717 -0.00023 -0.00003 0.00510 0.00507 -0.56209 D77 -2.64470 -0.00019 -0.00050 0.00735 0.00685 -2.63785 D78 1.62474 -0.00029 -0.00067 0.00674 0.00606 1.63081 D79 -2.73544 0.00011 -0.00143 0.01203 0.01059 -2.72485 D80 1.47021 0.00015 -0.00190 0.01427 0.01237 1.48258 D81 -0.54353 0.00005 -0.00208 0.01366 0.01159 -0.53195 D82 1.16917 0.00010 0.00102 -0.00597 -0.00494 1.16423 D83 -0.89946 0.00002 0.00168 -0.01090 -0.00922 -0.90868 D84 -2.92054 0.00000 0.00270 -0.01682 -0.01411 -2.93465 D85 1.77204 0.00001 -0.00377 0.03163 0.02787 1.79991 D86 -2.44789 0.00010 -0.00431 0.03343 0.02912 -2.41877 D87 -0.39132 0.00031 -0.00456 0.03554 0.03097 -0.36034 D88 -0.51165 0.00033 -0.00062 -0.00297 -0.00358 -0.51523 D89 1.49181 0.00013 -0.00094 -0.00407 -0.00501 1.48680 D90 -2.76640 -0.00013 -0.00116 -0.00712 -0.00828 -2.77468 D91 1.54976 0.00021 -0.00007 -0.00688 -0.00695 1.54281 D92 -2.72997 0.00001 -0.00039 -0.00798 -0.00837 -2.73834 D93 -0.70500 -0.00025 -0.00061 -0.01103 -0.01164 -0.71664 D94 -2.72814 0.00038 0.00022 -0.00487 -0.00464 -2.73278 D95 -0.72468 0.00018 -0.00010 -0.00597 -0.00606 -0.73075 D96 1.30029 -0.00008 -0.00032 -0.00902 -0.00934 1.29095 D97 -1.32531 -0.00040 0.00525 -0.05503 -0.04979 -1.37510 D98 0.86335 -0.00043 0.00454 -0.05453 -0.04999 0.81337 D99 2.91528 -0.00034 0.00491 -0.05334 -0.04843 2.86685 D100 -0.96252 0.00017 0.00034 0.00293 0.00327 -0.95925 D101 1.10908 -0.00007 0.00033 0.00237 0.00271 1.11179 D102 -3.07577 -0.00016 -0.00023 0.00207 0.00183 -3.07394 D103 -2.97450 0.00025 0.00066 0.00332 0.00398 -2.97052 D104 -0.90290 0.00001 0.00065 0.00276 0.00342 -0.89949 D105 1.19543 -0.00008 0.00009 0.00246 0.00254 1.19797 D106 1.28701 0.00028 0.00084 0.00570 0.00654 1.29356 D107 -2.92457 0.00003 0.00083 0.00514 0.00598 -2.91859 D108 -0.82624 -0.00006 0.00027 0.00484 0.00511 -0.82113 D109 1.39577 -0.00008 0.00175 -0.01947 -0.01771 1.37806 D110 -0.81526 -0.00026 0.00120 -0.02190 -0.02071 -0.83597 D111 -2.84578 -0.00023 0.00146 -0.02068 -0.01922 -2.86500 D112 2.29165 -0.00050 0.00160 -0.01170 -0.01007 2.28158 D113 -1.89016 -0.00035 0.00154 -0.00881 -0.00728 -1.89744 D114 0.24214 -0.00039 0.00104 -0.01064 -0.00960 0.23254 D115 0.00238 0.00049 0.00909 -0.00383 0.00527 0.00764 D116 -3.10247 -0.00011 -0.00051 -0.02822 -0.02873 -3.13120 D117 -2.76656 -0.00006 0.00006 0.02209 0.02213 -2.74442 D118 1.40349 0.00024 0.00080 0.02201 0.02281 1.42629 D119 -0.69074 -0.00007 0.00051 0.02192 0.02242 -0.66831 D120 1.42390 -0.00009 -0.00048 0.02247 0.02199 1.44589 D121 -0.68924 0.00022 0.00027 0.02239 0.02267 -0.66658 D122 -2.78347 -0.00010 -0.00002 0.02230 0.02228 -2.76118 D123 -0.73442 0.00025 0.00001 0.02153 0.02154 -0.71288 D124 -2.84756 0.00055 0.00076 0.02146 0.02221 -2.82535 D125 1.34140 0.00024 0.00046 0.02137 0.02183 1.36323 D126 1.18982 -0.00030 0.00026 -0.01117 -0.01094 1.17888 D127 -0.87775 -0.00010 0.00015 -0.01087 -0.01073 -0.88848 D128 -2.92057 -0.00022 0.00004 -0.00841 -0.00839 -2.92896 D129 2.38983 0.00025 -0.00006 0.03258 0.03252 2.42235 D130 -0.80344 -0.00006 0.00361 0.00784 0.01142 -0.79202 D131 -1.85109 0.00033 -0.00022 0.03136 0.03115 -1.81994 D132 1.23882 0.00002 0.00345 0.00662 0.01006 1.24888 D133 0.22762 0.00047 0.00023 0.02838 0.02863 0.25625 D134 -2.96565 0.00016 0.00389 0.00364 0.00753 -2.95811 D135 1.43653 0.00012 0.00229 0.00978 0.01206 1.44859 D136 -0.61419 0.00007 0.00194 0.01071 0.01265 -0.60154 D137 -2.75151 0.00039 0.00214 0.01349 0.01563 -2.73588 D138 -0.61197 -0.00007 0.00138 0.00989 0.01127 -0.60070 D139 -2.66269 -0.00011 0.00103 0.01083 0.01185 -2.65083 D140 1.48318 0.00020 0.00123 0.01360 0.01483 1.49801 D141 -2.74811 0.00060 0.00312 0.00969 0.01280 -2.73530 D142 1.48436 0.00056 0.00277 0.01063 0.01339 1.49775 D143 -0.65296 0.00087 0.00297 0.01340 0.01637 -0.63659 D144 -0.48181 0.00013 -0.00120 -0.00535 -0.00655 -0.48836 D145 -2.59231 0.00007 -0.00222 -0.00268 -0.00490 -2.59721 D146 1.59734 0.00036 -0.00266 -0.00127 -0.00394 1.59340 D147 -2.67730 -0.00024 -0.00247 0.00742 0.00493 -2.67237 D148 -0.57711 -0.00006 -0.00184 0.00542 0.00358 -0.57353 D149 1.45361 -0.00064 -0.00184 0.00464 0.00281 1.45642 D150 1.02494 -0.00017 -0.00064 0.00162 0.00096 1.02589 D151 3.08555 -0.00016 -0.00080 0.00367 0.00286 3.08840 D152 -1.11709 0.00010 -0.00081 0.00374 0.00292 -1.11417 D153 3.06640 -0.00013 -0.00041 0.00008 -0.00034 3.06606 D154 -1.15618 -0.00012 -0.00056 0.00213 0.00156 -1.15461 D155 0.92438 0.00014 -0.00057 0.00220 0.00163 0.92600 D156 -1.11801 -0.00005 -0.00024 -0.00159 -0.00184 -1.11985 D157 0.94260 -0.00004 -0.00039 0.00045 0.00006 0.94266 D158 3.02316 0.00022 -0.00040 0.00052 0.00012 3.02328 D159 0.84689 0.00025 0.00023 -0.00574 -0.00551 0.84138 D160 2.96335 -0.00012 0.00013 -0.00410 -0.00397 2.95938 D161 -1.25311 0.00030 0.00044 -0.00399 -0.00356 -1.25666 D162 -2.45014 -0.00014 -0.00031 -0.01924 -0.01955 -2.46969 D163 -0.36877 -0.00021 -0.00030 -0.01692 -0.01723 -0.38600 D164 1.70054 -0.00004 0.00015 -0.01753 -0.01739 1.68315 D165 1.78056 -0.00010 -0.00036 -0.02252 -0.02288 1.75769 D166 -2.42125 -0.00017 -0.00035 -0.02020 -0.02056 -2.44181 D167 -0.35194 0.00000 0.00010 -0.02081 -0.02071 -0.37266 D168 -0.38243 0.00005 0.00049 -0.02239 -0.02191 -0.40434 D169 1.69894 -0.00002 0.00049 -0.02007 -0.01959 1.67935 D170 -2.51494 0.00015 0.00094 -0.02068 -0.01975 -2.53469 D171 -3.10944 -0.00047 0.00125 -0.03018 -0.02894 -3.13838 D172 1.05611 -0.00035 0.00088 -0.02958 -0.02869 1.02742 D173 -1.07554 -0.00021 0.00163 -0.02918 -0.02755 -1.10309 D174 2.75194 0.00066 0.01489 -0.01174 0.00315 2.75509 D175 -1.47410 0.00092 0.01377 -0.01212 0.00165 -1.47245 D176 0.67700 0.00006 0.01251 -0.01047 0.00204 0.67903 D177 3.11756 -0.00012 0.00268 -0.01759 -0.01488 3.10268 D178 0.02829 0.00018 -0.00103 0.00725 0.00620 0.03449 D179 3.11373 0.00004 -0.00014 0.00241 0.00228 3.11601 D180 -1.08064 0.00005 -0.00017 0.00209 0.00193 -1.07871 D181 1.02749 0.00001 -0.00002 0.00228 0.00226 1.02974 D182 -2.56546 -0.00078 -0.00468 0.01416 0.00948 -2.55598 D183 1.59433 0.00032 -0.00297 0.01619 0.01322 1.60754 D184 -0.50313 0.00005 -0.00231 0.01116 0.00885 -0.49427 D185 1.67832 -0.00064 -0.00409 0.01256 0.00848 1.68680 D186 -0.44507 0.00045 -0.00238 0.01459 0.01221 -0.43286 D187 -2.54253 0.00019 -0.00171 0.00956 0.00785 -2.53468 D188 -0.51717 -0.00087 -0.00428 0.01173 0.00745 -0.50973 D189 -2.64057 0.00023 -0.00257 0.01376 0.01118 -2.62939 D190 1.54516 -0.00004 -0.00191 0.00873 0.00682 1.55198 D191 -0.67055 -0.00036 0.00141 -0.01399 -0.01258 -0.68312 D192 -2.73039 -0.00023 0.00203 -0.01675 -0.01472 -2.74512 D193 1.50133 -0.00023 0.00219 -0.01924 -0.01705 1.48427 D194 -1.42406 -0.00025 -0.00306 0.02868 0.02561 -1.39845 D195 1.67807 0.00023 0.00355 0.05181 0.05534 1.73341 D196 0.62128 -0.00022 -0.00271 0.02751 0.02480 0.64608 D197 -2.55978 0.00026 0.00390 0.05063 0.05453 -2.50524 D198 2.64878 -0.00011 -0.00288 0.03014 0.02727 2.67606 D199 -0.53227 0.00038 0.00373 0.05326 0.05700 -0.47527 D200 1.69378 0.00007 0.00176 0.01003 0.01179 1.70557 D201 -0.40822 0.00009 0.00192 0.00982 0.01173 -0.39648 D202 -2.48840 0.00014 0.00224 0.00811 0.01035 -2.47805 D203 -0.38422 0.00010 0.00158 0.00960 0.01118 -0.37303 D204 -2.48621 0.00011 0.00174 0.00939 0.01112 -2.47509 D205 1.71679 0.00016 0.00206 0.00768 0.00974 1.72653 D206 -2.48244 0.00003 0.00231 0.00733 0.00964 -2.47280 D207 1.69875 0.00005 0.00246 0.00712 0.00958 1.70833 D208 -0.38143 0.00010 0.00278 0.00541 0.00819 -0.37324 D209 1.12645 0.00013 -0.00076 0.00066 -0.00010 1.12634 D210 -0.97914 0.00010 -0.00035 -0.00152 -0.00188 -0.98102 D211 -3.01771 -0.00006 -0.00113 0.00102 -0.00012 -3.01783 D212 0.58691 0.00023 -0.00016 0.00627 0.00611 0.59302 D213 2.72135 0.00007 -0.00043 0.00659 0.00617 2.72752 D214 -1.52129 0.00002 0.00005 0.00556 0.00561 -1.51568 D215 -0.67611 -0.00019 -0.00284 -0.00706 -0.00991 -0.68602 D216 1.33100 -0.00005 -0.00280 -0.00593 -0.00873 1.32227 D217 -2.95148 0.00020 -0.00124 -0.00946 -0.01070 -2.96218 D218 1.42073 -0.00020 -0.00307 -0.00713 -0.01020 1.41053 D219 -2.85534 -0.00006 -0.00302 -0.00600 -0.00902 -2.86437 D220 -0.85463 0.00019 -0.00147 -0.00953 -0.01100 -0.86563 D221 -2.76481 -0.00013 -0.00247 -0.00841 -0.01088 -2.77569 D222 -0.75770 0.00001 -0.00243 -0.00727 -0.00970 -0.76741 D223 1.24301 0.00025 -0.00087 -0.01080 -0.01167 1.23133 D224 -2.88246 0.00026 -0.00422 0.04184 0.03763 -2.84483 D225 -0.76077 0.00005 -0.00466 0.04138 0.03672 -0.72405 D226 1.33157 0.00021 -0.00394 0.04024 0.03630 1.36786 D227 -0.94947 -0.00054 0.00355 -0.00265 0.00089 -0.94858 D228 1.10849 0.00005 0.00347 -0.00514 -0.00167 1.10681 D229 -3.08393 0.00025 0.00391 -0.00155 0.00236 -3.08157 D230 -2.96064 -0.00048 0.00348 -0.00355 -0.00007 -2.96072 D231 -0.90269 0.00012 0.00340 -0.00604 -0.00264 -0.90533 D232 1.18808 0.00031 0.00384 -0.00245 0.00140 1.18948 D233 1.28720 -0.00063 0.00249 -0.00098 0.00150 1.28870 D234 -2.93803 -0.00003 0.00241 -0.00347 -0.00106 -2.93909 D235 -0.84726 0.00016 0.00285 0.00012 0.00297 -0.84429 D236 1.15037 0.00021 0.00197 0.00238 0.00435 1.15472 D237 -1.07445 0.00033 0.00372 0.00022 0.00394 -1.07051 D238 -3.11853 0.00022 0.00311 0.00082 0.00393 -3.11460 D239 3.08696 0.00024 0.00362 0.00634 0.00998 3.09694 D240 -0.01587 -0.00025 -0.00289 -0.01631 -0.01922 -0.03509 D241 1.03942 0.00000 0.00012 0.00061 0.00073 1.04016 D242 3.12914 0.00000 0.00001 0.00110 0.00112 3.13026 D243 -1.06623 0.00003 -0.00002 0.00109 0.00107 -1.06516 Item Value Threshold Converged? Maximum Force 0.002317 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.238210 0.001800 NO RMS Displacement 0.051009 0.001200 NO Predicted change in Energy=-2.260116D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:25:59 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.413093 -0.184518 -0.740718 2 6 0 5.544273 0.741716 0.418033 3 6 0 5.777904 2.041278 -0.343865 4 6 0 7.306138 2.277111 -0.404385 5 6 0 8.024793 1.008519 -0.770894 6 1 0 5.299351 2.856318 0.207401 7 1 0 7.488589 3.035348 -1.180295 8 1 0 9.069384 1.044486 -1.055503 9 1 0 6.064754 0.773652 1.383627 10 8 0 6.103958 -0.354086 -0.359467 11 8 0 4.198230 0.474427 0.551130 12 8 0 5.192916 2.016407 -1.631748 13 1 0 5.395099 1.154270 -2.031149 14 8 0 7.820587 2.701792 0.860301 15 1 0 7.492302 3.600964 1.027715 16 6 0 8.110630 -1.445137 -1.142052 17 8 0 7.314931 -2.519136 -0.988508 18 8 0 9.249772 -1.484468 -1.554675 19 6 0 7.904883 -3.783798 -1.341643 20 1 0 8.188309 -3.789225 -2.396957 21 1 0 8.791459 -3.971454 -0.731469 22 1 0 7.132909 -4.525887 -1.142622 23 6 0 2.599705 0.186545 2.343838 24 6 0 1.428953 -0.276471 0.298501 25 6 0 2.270541 -1.539624 -0.059179 26 6 0 3.378044 -1.773939 0.999145 27 6 0 3.802416 -0.426729 1.600351 28 1 0 2.543686 -0.274314 3.336247 29 1 0 2.737196 -1.357480 -1.030269 30 1 0 2.923203 -2.347619 1.820591 31 1 0 4.631392 -0.563826 2.300111 32 1 0 1.926153 0.601360 -0.129470 33 8 0 1.349499 -0.120426 1.719996 34 8 0 0.146889 -0.305949 -0.263819 35 8 0 1.485349 -2.713391 -0.246883 36 1 0 1.245071 -3.072570 0.622955 37 8 0 4.442002 -2.567195 0.539599 38 1 0 5.039493 -2.024565 -0.009272 39 6 0 2.817512 1.694992 2.571937 40 8 0 1.801112 2.503682 2.286718 41 8 0 3.878306 2.097097 2.996323 42 6 0 -2.077673 0.449340 0.256667 43 6 0 -3.628388 -0.996698 -0.848068 44 6 0 -3.092873 -2.048098 0.151616 45 6 0 -1.563912 -2.043193 0.141573 46 6 0 -1.007164 -0.625779 0.521744 47 1 0 -2.757948 0.452168 1.118158 48 1 0 -3.435878 -3.033182 -0.194537 49 1 0 -1.223221 -2.763321 0.903522 50 1 0 -0.760050 -0.592838 1.581256 51 1 0 -3.648348 -1.401839 -1.863371 52 8 0 -2.808747 0.160647 -0.933550 53 8 0 -4.928007 -0.673361 -0.412689 54 8 0 -3.521614 -1.799903 1.479544 55 1 0 -4.481608 -1.639151 1.443925 56 8 0 -1.191449 -2.447467 -1.151163 57 1 0 -0.213428 -2.448187 -1.159795 58 6 0 -1.475870 1.843049 0.179886 59 8 0 -1.997399 2.590842 -0.793787 60 8 0 -0.658799 2.254385 0.980783 61 6 0 -1.498014 3.942937 -0.881476 62 1 0 -2.011350 4.381027 -1.736165 63 1 0 -1.728257 4.489496 0.035551 64 1 0 -0.417636 3.934342 -1.038095 65 6 0 -7.302164 -0.473821 -0.788472 66 6 0 -6.936918 1.455373 0.617089 67 6 0 -5.880353 2.080031 -0.336001 68 6 0 -5.780372 1.292887 -1.651399 69 6 0 -5.885513 -0.210679 -1.380933 70 1 0 -7.974935 -0.714561 -1.617401 71 1 0 -4.903350 2.072386 0.166440 72 1 0 -6.661018 1.561082 -2.245886 73 1 0 -5.753878 -0.781039 -2.308037 74 1 0 -6.458953 0.807346 1.355266 75 8 0 -7.862420 0.653957 -0.153670 76 8 0 -7.652855 2.413496 1.297424 77 1 0 -7.744596 3.171476 0.691605 78 8 0 -6.266543 3.422230 -0.617305 79 1 0 -5.764041 3.690920 -1.404620 80 8 0 -4.669630 1.704507 -2.424827 81 1 0 -3.855102 1.460482 -1.940043 82 6 0 -7.238600 -1.691028 0.142588 83 8 0 -7.270681 -2.826091 -0.584700 84 8 0 -7.160218 -1.654967 1.349623 85 1 0 1.009865 2.018199 1.961373 86 6 0 -7.159098 -4.047368 0.169258 87 1 0 -7.975355 -4.125376 0.890897 88 1 0 -7.214652 -4.850482 -0.565114 89 1 0 -6.206238 -4.079654 0.704433 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1251209 0.0232049 0.0213122 Leave Link 202 at Thu Mar 27 06:25:59 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7759.0508951925 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:25:59 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 717 717 717 717 722 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:26:02 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:26:02 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= 0.001083 0.000141 0.000967 Rot= 1.000000 -0.000585 0.000163 0.000245 Ang= -0.08 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.87795303422 Leave Link 401 at Thu Mar 27 06:26:07 2014, MaxMem= 1048576000 cpu: 42.7 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.97353010544 DIIS: error= 9.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97353010544 IErMin= 1 ErrMin= 9.58D-04 ErrMax= 9.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-03 BMatP= 4.53D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.58D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.405 Goal= None Shift= 0.000 RMSDP=1.40D-04 MaxDP=9.32D-03 OVMax= 8.49D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.40D-04 CP: 1.00D+00 E= -2856.98156730798 Delta-E= -0.008037202535 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.98156730798 IErMin= 2 ErrMin= 1.49D-04 ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-05 BMatP= 4.53D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: -0.572D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.571D-01 0.106D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.40D-05 MaxDP=1.95D-03 DE=-8.04D-03 OVMax= 1.99D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.17D-05 CP: 1.00D+00 1.07D+00 E= -2856.98157613168 Delta-E= -0.000008823697 Rises=F Damp=F DIIS: error= 2.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.98157613168 IErMin= 2 ErrMin= 1.49D-04 ErrMax= 2.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 8.11D-05 IDIUse=3 WtCom= 3.94D-01 WtEn= 6.06D-01 Coeff-Com: -0.464D-01 0.638D+00 0.409D+00 Coeff-En: 0.000D+00 0.469D+00 0.531D+00 Coeff: -0.183D-01 0.536D+00 0.483D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=1.77D-03 DE=-8.82D-06 OVMax= 2.07D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 8.76D-06 CP: 1.00D+00 1.08D+00 3.89D-01 E= -2856.98165648980 Delta-E= -0.000080358121 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.98165648980 IErMin= 4 ErrMin= 1.39D-04 ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-05 BMatP= 8.11D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: -0.172D-01 0.200D+00 0.324D+00 0.493D+00 Coeff-En: 0.000D+00 0.000D+00 0.212D+00 0.788D+00 Coeff: -0.172D-01 0.199D+00 0.324D+00 0.494D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.70D-06 MaxDP=8.28D-04 DE=-8.04D-05 OVMax= 7.97D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.98151556203 Delta-E= 0.000140927765 Rises=F Damp=F DIIS: error= 7.92D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98151556203 IErMin= 1 ErrMin= 7.92D-05 ErrMax= 7.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-06 BMatP= 9.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.70D-06 MaxDP=8.28D-04 DE= 1.41D-04 OVMax= 5.69D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.42D-05 CP: 1.00D+00 E= -2856.98151669863 Delta-E= -0.000001136597 Rises=F Damp=F DIIS: error= 9.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.98151669863 IErMin= 1 ErrMin= 7.92D-05 ErrMax= 9.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-06 BMatP= 9.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.498D+00 0.502D+00 Coeff: 0.498D+00 0.502D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.66D-06 MaxDP=5.32D-04 DE=-1.14D-06 OVMax= 6.54D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.61D-06 CP: 1.00D+00 9.72D-01 E= -2856.98152095721 Delta-E= -0.000004258580 Rises=F Damp=F DIIS: error= 6.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.98152095721 IErMin= 3 ErrMin= 6.04D-05 ErrMax= 6.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-06 BMatP= 9.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-01 0.380D+00 0.603D+00 Coeff: 0.169D-01 0.380D+00 0.603D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=2.48D-04 DE=-4.26D-06 OVMax= 2.85D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.78D-07 CP: 1.00D+00 9.91D-01 6.23D-01 E= -2856.98152350253 Delta-E= -0.000002545319 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.98152350253 IErMin= 4 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-07 BMatP= 3.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-02 0.226D+00 0.386D+00 0.393D+00 Coeff: -0.524D-02 0.226D+00 0.386D+00 0.393D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.62D-07 MaxDP=4.39D-05 DE=-2.55D-06 OVMax= 4.40D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 9.91D-01 6.31D-01 4.38D-01 E= -2856.98152365957 Delta-E= -0.000000157041 Rises=F Damp=F DIIS: error= 5.02D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.98152365957 IErMin= 5 ErrMin= 5.02D-07 ErrMax= 5.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 2.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-02 0.102D+00 0.176D+00 0.189D+00 0.536D+00 Coeff: -0.276D-02 0.102D+00 0.176D+00 0.189D+00 0.536D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.41D-08 MaxDP=4.24D-06 DE=-1.57D-07 OVMax= 5.68D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.64D-08 CP: 1.00D+00 9.91D-01 6.32D-01 4.38D-01 8.07D-01 E= -2856.98152366041 Delta-E= -0.000000000846 Rises=F Damp=F DIIS: error= 3.24D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.98152366041 IErMin= 6 ErrMin= 3.24D-07 ErrMax= 3.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 1.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.667D-03 0.208D-01 0.361D-01 0.419D-01 0.276D+00 0.626D+00 Coeff: -0.667D-03 0.208D-01 0.361D-01 0.419D-01 0.276D+00 0.626D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=1.98D-06 DE=-8.46D-10 OVMax= 3.81D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.52D-08 CP: 1.00D+00 9.91D-01 6.32D-01 4.39D-01 8.55D-01 CP: 7.91D-01 E= -2856.98152366022 Delta-E= 0.000000000198 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.98152366041 IErMin= 7 ErrMin= 2.55D-07 ErrMax= 2.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-11 BMatP= 1.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-04-0.207D-03-0.150D-03 0.207D-02 0.112D+00 0.418D+00 Coeff-Com: 0.468D+00 Coeff: -0.693D-04-0.207D-03-0.150D-03 0.207D-02 0.112D+00 0.418D+00 Coeff: 0.468D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.97D-09 MaxDP=1.25D-06 DE= 1.98D-10 OVMax= 2.21D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.62D-09 CP: 1.00D+00 9.91D-01 6.32D-01 4.40D-01 8.60D-01 CP: 8.26D-01 5.58D-01 E= -2856.98152366073 Delta-E= -0.000000000511 Rises=F Damp=F DIIS: error= 8.01D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.98152366073 IErMin= 8 ErrMin= 8.01D-08 ErrMax= 8.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-12 BMatP= 5.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-04-0.247D-02-0.416D-02-0.350D-02 0.351D-01 0.176D+00 Coeff-Com: 0.287D+00 0.512D+00 Coeff: 0.310D-04-0.247D-02-0.416D-02-0.350D-02 0.351D-01 0.176D+00 Coeff: 0.287D+00 0.512D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.74D-09 MaxDP=3.59D-07 DE=-5.11D-10 OVMax= 5.79D-07 SCF Done: E(RB3LYP) = -2856.98152366 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0086 KE= 2.832536638317D+03 PE=-2.221086012657D+04 EE= 8.762291069398D+03 Leave Link 502 at Thu Mar 27 06:29:16 2014, MaxMem= 1048576000 cpu: 1503.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 06:29:16 2014, MaxMem= 1048576000 cpu: 4.2 (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 Thu Mar 27 06:29:16 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 06:30:11 2014, MaxMem= 1048576000 cpu: 430.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.02943832D-01-1.14076277D+00-1.08511860D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324270 -0.000348624 0.000257785 2 6 0.000145823 -0.000351537 -0.000082808 3 6 0.000151099 -0.000043805 0.000047522 4 6 0.000207339 0.000360480 0.000426093 5 6 -0.000134957 0.000144883 -0.000168916 6 1 -0.000012359 0.000234363 -0.000023652 7 1 0.000147987 -0.000004288 -0.000043685 8 1 0.000152926 0.000027428 -0.000078185 9 1 -0.000129340 0.000055291 0.000013251 10 8 0.000006477 -0.000267383 -0.000204214 11 8 -0.000233456 0.000125403 0.000374809 12 8 -0.000049484 0.000184643 -0.000200836 13 1 -0.000121684 0.000067666 0.000092190 14 8 -0.000186243 -0.000020905 -0.000352699 15 1 0.000057895 -0.000068556 -0.000007012 16 6 -0.000369853 0.000279132 -0.000057375 17 8 -0.000143804 -0.000153862 0.000024464 18 8 0.000375272 -0.000068816 -0.000016284 19 6 0.000014983 0.000148751 0.000003018 20 1 0.000045412 0.000021157 -0.000172182 21 1 0.000133118 -0.000018536 0.000105173 22 1 -0.000163831 -0.000153512 0.000049973 23 6 -0.000163568 -0.000539805 0.000918403 24 6 0.000173073 0.000425321 -0.000198160 25 6 0.000164809 -0.000461328 0.000577761 26 6 -0.000119272 0.000105906 -0.000358458 27 6 -0.000064531 -0.000049984 -0.000142845 28 1 0.000284433 -0.000253492 0.000432382 29 1 0.000273630 0.000067547 -0.000238086 30 1 -0.000149154 -0.000060783 0.000131018 31 1 0.000057098 0.000043903 0.000078265 32 1 -0.000171329 -0.000115223 -0.000158124 33 8 0.000293370 0.000655557 0.000061560 34 8 -0.000340853 -0.001332281 -0.000094586 35 8 -0.000984669 0.000657414 0.000056151 36 1 0.000465803 0.000011729 -0.000204187 37 8 0.000351730 0.000120445 0.000017000 38 1 -0.000085016 0.000049289 0.000269725 39 6 0.000410585 -0.000265247 -0.003393910 40 8 -0.000952716 0.000081357 0.000793494 41 8 -0.000171573 0.000023514 0.001277275 42 6 -0.000065341 -0.000515709 -0.000125658 43 6 0.000189447 0.000077642 0.000180548 44 6 -0.000006820 0.000070001 0.000238495 45 6 -0.000145335 -0.000072087 -0.000046399 46 6 -0.000319320 0.000504967 -0.000010967 47 1 -0.000402077 0.000194068 0.000137271 48 1 0.000081357 -0.000120280 -0.000209748 49 1 -0.000009884 0.000101753 -0.000091130 50 1 -0.000008308 -0.000360858 0.000055603 51 1 -0.000089247 0.000002827 -0.000117889 52 8 0.000215921 0.000565950 -0.000412982 53 8 0.000384847 0.000160467 0.000300529 54 8 -0.000281302 0.000379266 -0.000133061 55 1 -0.000190233 0.000297886 0.000465966 56 8 0.001345188 -0.000219781 -0.000129202 57 1 -0.000271904 0.000063355 -0.000244207 58 6 -0.001498587 0.000072391 0.000906250 59 8 -0.000054050 0.000085563 -0.000693995 60 8 0.001463780 -0.000048384 0.000619737 61 6 -0.000147614 -0.000021098 -0.000184049 62 1 -0.000107248 0.000072753 -0.000153955 63 1 0.000047420 0.000083892 0.000121122 64 1 0.000180108 0.000068730 -0.000013181 65 6 0.001047228 0.000275332 0.000031600 66 6 0.000493140 -0.000270351 0.000123073 67 6 -0.000186125 -0.000260865 -0.000205028 68 6 0.000290119 -0.000567069 -0.000245649 69 6 -0.000205325 0.000208576 -0.000022229 70 1 -0.000086319 -0.000060502 0.000160737 71 1 0.000256827 0.000022889 0.000131045 72 1 -0.000413765 -0.000098715 0.000086272 73 1 0.000141364 0.000056207 -0.000246041 74 1 0.000280294 -0.000140394 -0.000106927 75 8 -0.000470125 0.000177111 -0.000357170 76 8 -0.000177224 0.000306156 -0.000160529 77 1 -0.000160040 0.000229716 -0.000076614 78 8 0.000116241 0.000331261 0.000250861 79 1 -0.000167221 0.000001102 0.000103087 80 8 0.000180842 0.000139845 0.000398510 81 1 0.000276054 -0.000118976 -0.000054320 82 6 -0.003070064 0.000243704 -0.000337056 83 8 0.000700587 -0.000252237 0.000292521 84 8 0.001134654 -0.000591185 0.000241144 85 1 0.000170777 -0.000166310 -0.000326461 86 6 0.000030207 0.000034907 -0.000048727 87 1 -0.000176290 0.000021303 0.000106711 88 1 0.000019929 -0.000177356 -0.000108478 89 1 0.000173995 -0.000100676 0.000099466 ------------------------------------------------------------------- Cartesian Forces: Max 0.003393910 RMS 0.000437857 Leave Link 716 at Thu Mar 27 06:30:11 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 0.001537678 RMS 0.000302530 Search for a local minimum. Step number 16 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30253D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -1.02D-04 DEPred=-2.26D-04 R= 4.51D-01 Trust test= 4.51D-01 RLast= 2.35D-01 DXMaxT set to 5.80D-01 ITU= 0 1 0 -1 1 1 1 1 0 -1 1 0 0 -1 1 0 Eigenvalues --- 0.00197 0.00312 0.00336 0.00383 0.00517 Eigenvalues --- 0.00536 0.00565 0.00613 0.00653 0.00718 Eigenvalues --- 0.00760 0.00970 0.00982 0.01077 0.01128 Eigenvalues --- 0.01264 0.01273 0.01283 0.01303 0.01345 Eigenvalues --- 0.01376 0.01393 0.01424 0.01433 0.01469 Eigenvalues --- 0.01499 0.01508 0.01525 0.01550 0.01560 Eigenvalues --- 0.01597 0.01705 0.01860 0.01885 0.01966 Eigenvalues --- 0.02138 0.02152 0.02167 0.02229 0.02308 Eigenvalues --- 0.02419 0.02977 0.03046 0.03063 0.03272 Eigenvalues --- 0.03534 0.03664 0.03794 0.03945 0.04236 Eigenvalues --- 0.04282 0.04334 0.04490 0.04554 0.04608 Eigenvalues --- 0.04638 0.04753 0.04779 0.04871 0.04951 Eigenvalues --- 0.04991 0.05066 0.05112 0.05197 0.05251 Eigenvalues --- 0.05385 0.05427 0.05578 0.05639 0.05721 Eigenvalues --- 0.05799 0.05864 0.05961 0.06104 0.06142 Eigenvalues --- 0.06341 0.06425 0.06466 0.06640 0.06684 Eigenvalues --- 0.06792 0.06840 0.06907 0.06939 0.07079 Eigenvalues --- 0.07096 0.07148 0.07409 0.07567 0.07817 Eigenvalues --- 0.07883 0.08000 0.08514 0.08808 0.09377 Eigenvalues --- 0.09518 0.09687 0.10122 0.10238 0.10252 Eigenvalues --- 0.10282 0.10671 0.10701 0.10723 0.11052 Eigenvalues --- 0.11380 0.11541 0.11938 0.12569 0.12970 Eigenvalues --- 0.13194 0.14456 0.15816 0.15875 0.15931 Eigenvalues --- 0.15986 0.15991 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16012 0.16033 0.16092 0.16099 Eigenvalues --- 0.16109 0.16198 0.16600 0.16689 0.17025 Eigenvalues --- 0.17178 0.17549 0.17799 0.18060 0.18297 Eigenvalues --- 0.19291 0.19401 0.19519 0.19808 0.19856 Eigenvalues --- 0.20137 0.20296 0.20768 0.20993 0.21593 Eigenvalues --- 0.21860 0.22482 0.23478 0.23854 0.24877 Eigenvalues --- 0.24974 0.24987 0.24991 0.24999 0.25000 Eigenvalues --- 0.25009 0.25030 0.25269 0.25391 0.25606 Eigenvalues --- 0.25857 0.26130 0.26346 0.26641 0.26807 Eigenvalues --- 0.27112 0.27428 0.27635 0.27688 0.27816 Eigenvalues --- 0.28132 0.28285 0.28447 0.28687 0.29207 Eigenvalues --- 0.30182 0.30331 0.30439 0.30516 0.30574 Eigenvalues --- 0.30635 0.30637 0.30671 0.30724 0.30760 Eigenvalues --- 0.30851 0.30921 0.31026 0.31071 0.31132 Eigenvalues --- 0.31174 0.31242 0.31343 0.31455 0.31565 Eigenvalues --- 0.31764 0.31783 0.31798 0.31865 0.31918 Eigenvalues --- 0.31929 0.31937 0.31941 0.32193 0.32402 Eigenvalues --- 0.33349 0.33788 0.35181 0.36237 0.37351 Eigenvalues --- 0.38183 0.38694 0.38869 0.39550 0.40262 Eigenvalues --- 0.40721 0.40830 0.40939 0.41031 0.41298 Eigenvalues --- 0.41410 0.42178 0.42413 0.42653 0.42992 Eigenvalues --- 0.43289 0.43723 0.43842 0.44025 0.44471 Eigenvalues --- 0.44590 0.45013 0.46711 0.47415 0.51038 Eigenvalues --- 0.51935 0.52160 0.52420 0.53126 0.53209 Eigenvalues --- 0.53307 0.53540 0.53602 0.54054 0.54102 Eigenvalues --- 0.54143 0.54184 0.54250 0.54442 0.59246 Eigenvalues --- 0.63531 0.79536 0.88496 0.89881 0.90177 Eigenvalues --- 0.91453 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-9.28345479D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -1.48D-04 SmlDif= 1.00D-05 RMS Error= 0.7880961376D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.63691 0.38525 0.04006 -0.04745 -0.01477 Iteration 1 RMS(Cart)= 0.02451775 RMS(Int)= 0.00011576 Iteration 2 RMS(Cart)= 0.00032059 RMS(Int)= 0.00000621 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000621 ITry= 1 IFail=0 DXMaxC= 1.31D-01 DCOld= 1.00D+10 DXMaxT= 5.80D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53422 0.00027 -0.00003 -0.00001 -0.00004 2.53419 R2 2.59653 0.00019 -0.00001 0.00023 0.00023 2.59676 R3 2.82625 -0.00008 -0.00027 0.00032 0.00005 2.82630 R4 2.88078 0.00060 -0.00001 0.00095 0.00094 2.88172 R5 2.07379 -0.00005 -0.00002 -0.00029 -0.00032 2.07348 R6 2.75053 0.00037 0.00062 -0.00137 -0.00075 2.74978 R7 2.60549 0.00048 0.00033 0.00034 0.00066 2.60615 R8 2.92437 0.00028 0.00022 0.00000 0.00022 2.92459 R9 2.06767 0.00017 0.00026 -0.00080 -0.00054 2.06713 R10 2.67346 0.00017 0.00000 0.00039 0.00038 2.67384 R11 2.84096 0.00014 0.00010 -0.00019 -0.00009 2.84087 R12 2.07891 0.00005 0.00009 -0.00016 -0.00008 2.07884 R13 2.70201 -0.00039 -0.00013 -0.00013 -0.00026 2.70175 R14 2.04708 0.00017 0.00015 -0.00038 -0.00023 2.04685 R15 2.71859 0.00016 0.00010 0.00001 0.00010 2.71870 R16 1.83574 -0.00012 0.00000 -0.00006 -0.00007 1.83567 R17 1.83635 -0.00008 -0.00002 -0.00001 -0.00002 1.83633 R18 2.54250 0.00019 0.00010 -0.00004 0.00006 2.54256 R19 2.29074 0.00036 0.00025 -0.00051 -0.00026 2.29048 R20 2.72023 0.00002 -0.00010 0.00021 0.00011 2.72034 R21 2.06495 0.00018 0.00016 -0.00040 -0.00024 2.06471 R22 2.06452 0.00017 0.00016 -0.00043 -0.00027 2.06425 R23 2.05820 0.00023 0.00020 -0.00046 -0.00026 2.05793 R24 2.91250 -0.00006 0.00087 -0.00276 -0.00189 2.91061 R25 2.07044 0.00048 0.00036 -0.00044 -0.00008 2.07036 R26 2.70331 -0.00083 -0.00002 -0.00006 -0.00008 2.70324 R27 2.91219 -0.00064 -0.00001 -0.00105 -0.00106 2.91113 R28 2.94686 -0.00023 -0.00079 0.00213 0.00134 2.94820 R29 2.07092 -0.00011 0.00019 -0.00077 -0.00058 2.07034 R30 2.70654 -0.00049 0.00080 -0.00209 -0.00129 2.70526 R31 2.64613 -0.00015 0.00017 0.00102 0.00119 2.64732 R32 2.92848 0.00036 0.00044 -0.00076 -0.00033 2.92815 R33 2.06487 0.00034 0.00031 -0.00062 -0.00031 2.06457 R34 2.69211 -0.00025 0.00039 -0.00153 -0.00114 2.69097 R35 2.90091 -0.00004 -0.00105 0.00279 0.00174 2.90264 R36 2.07935 0.00019 0.00020 -0.00051 -0.00031 2.07904 R37 2.65400 0.00001 -0.00006 0.00021 0.00015 2.65415 R38 2.06635 0.00009 0.00020 -0.00063 -0.00043 2.06592 R39 2.70649 -0.00019 0.00075 -0.00125 -0.00050 2.70599 R40 1.83543 -0.00030 0.00004 -0.00041 -0.00037 1.83506 R41 1.84450 -0.00018 -0.00002 -0.00015 -0.00018 1.84432 R42 2.51298 0.00045 0.00012 -0.00019 -0.00007 2.51291 R43 2.28889 0.00031 0.00045 -0.00101 -0.00057 2.28832 R44 1.85888 0.00005 0.00022 -0.00040 -0.00018 1.85869 R45 2.91051 0.00003 0.00034 -0.00006 0.00028 2.91078 R46 2.07435 0.00036 0.00010 0.00021 0.00031 2.07467 R47 2.69538 -0.00031 0.00035 -0.00181 -0.00146 2.69392 R48 2.87244 0.00021 -0.00027 0.00041 0.00014 2.87257 R49 2.92242 -0.00013 0.00043 -0.00132 -0.00090 2.92152 R50 2.06610 0.00011 0.00031 -0.00096 -0.00064 2.06546 R51 2.68485 -0.00001 0.00048 -0.00130 -0.00082 2.68403 R52 2.66117 -0.00037 -0.00038 0.00120 0.00082 2.66199 R53 2.88939 0.00035 -0.00022 0.00111 0.00089 2.89029 R54 2.07686 0.00015 0.00029 -0.00085 -0.00056 2.07630 R55 2.67836 0.00057 -0.00033 0.00140 0.00106 2.67942 R56 2.96606 -0.00059 0.00102 -0.00229 -0.00127 2.96480 R57 2.08318 -0.00013 0.00001 -0.00054 -0.00053 2.08265 R58 2.65460 0.00067 -0.00014 0.00061 0.00048 2.65508 R59 2.05687 0.00004 0.00022 -0.00079 -0.00057 2.05629 R60 2.71779 -0.00024 -0.00077 0.00174 0.00097 2.71876 R61 1.84062 0.00022 0.00019 -0.00033 -0.00014 1.84048 R62 1.84826 -0.00027 -0.00024 0.00014 -0.00010 1.84816 R63 2.52066 0.00087 0.00013 0.00033 0.00046 2.52112 R64 2.29758 0.00138 0.00050 -0.00081 -0.00031 2.29727 R65 2.72883 0.00020 0.00023 -0.00050 -0.00027 2.72856 R66 2.05792 0.00020 0.00016 -0.00043 -0.00027 2.05765 R67 2.06377 0.00013 0.00014 -0.00040 -0.00026 2.06350 R68 2.06302 0.00018 0.00011 -0.00030 -0.00019 2.06284 R69 2.94407 0.00049 -0.00012 0.00083 0.00070 2.94477 R70 2.06811 -0.00006 0.00017 -0.00076 -0.00059 2.06752 R71 2.66495 0.00019 0.00080 -0.00183 -0.00103 2.66392 R72 2.89844 0.00075 -0.00007 0.00108 0.00101 2.89945 R73 2.93663 -0.00032 -0.00065 0.00151 0.00086 2.93749 R74 2.06430 0.00013 0.00024 -0.00080 -0.00056 2.06374 R75 2.73383 0.00033 0.00040 -0.00074 -0.00034 2.73350 R76 2.60030 0.00043 0.00014 0.00025 0.00040 2.60069 R77 2.90297 -0.00003 0.00026 -0.00005 0.00021 2.90318 R78 2.07615 0.00029 0.00023 -0.00040 -0.00017 2.07599 R79 2.69229 0.00026 -0.00001 0.00022 0.00021 2.69251 R80 2.89376 -0.00050 0.00028 -0.00110 -0.00082 2.89294 R81 2.07085 0.00026 0.00026 -0.00057 -0.00031 2.07054 R82 2.67339 0.00018 -0.00028 0.00091 0.00063 2.67402 R83 2.07195 0.00020 0.00048 -0.00133 -0.00084 2.07111 R84 1.84185 0.00024 -0.00005 0.00026 0.00021 1.84206 R85 1.83660 -0.00017 -0.00022 0.00051 0.00029 1.83689 R86 1.84964 0.00023 -0.00005 0.00026 0.00021 1.84985 R87 2.54822 0.00019 -0.00024 0.00090 0.00066 2.54888 R88 2.28678 0.00030 0.00059 -0.00135 -0.00076 2.28603 R89 2.72043 0.00022 0.00007 -0.00002 0.00005 2.72049 R90 2.06415 0.00020 0.00015 -0.00037 -0.00022 2.06393 R91 2.05918 0.00020 0.00016 -0.00039 -0.00023 2.05894 R92 2.06612 0.00020 0.00011 -0.00022 -0.00012 2.06600 A1 2.15391 -0.00001 0.00020 -0.00073 -0.00053 2.15338 A2 2.13067 0.00007 -0.00003 0.00023 0.00020 2.13087 A3 1.99853 -0.00007 -0.00017 0.00048 0.00031 1.99884 A4 1.92012 -0.00014 -0.00088 0.00166 0.00077 1.92089 A5 1.89220 -0.00001 0.00022 -0.00020 0.00003 1.89222 A6 1.94242 0.00034 0.00029 -0.00079 -0.00049 1.94193 A7 1.88551 0.00005 0.00035 -0.00016 0.00019 1.88570 A8 1.96463 -0.00014 0.00048 -0.00241 -0.00193 1.96270 A9 1.85565 -0.00010 -0.00043 0.00198 0.00154 1.85719 A10 1.87634 -0.00001 -0.00022 0.00140 0.00118 1.87751 A11 1.89249 0.00010 -0.00027 0.00081 0.00054 1.89303 A12 1.95694 0.00007 0.00013 0.00019 0.00032 1.95726 A13 1.91570 -0.00003 0.00000 -0.00052 -0.00052 1.91518 A14 1.95565 0.00000 0.00022 -0.00041 -0.00019 1.95546 A15 1.86596 -0.00012 0.00013 -0.00146 -0.00134 1.86462 A16 1.93159 -0.00001 -0.00003 0.00057 0.00053 1.93212 A17 1.87172 0.00006 0.00065 -0.00178 -0.00113 1.87059 A18 1.94549 0.00004 -0.00027 0.00112 0.00085 1.94634 A19 1.90750 -0.00005 0.00002 -0.00067 -0.00065 1.90685 A20 1.86949 -0.00002 -0.00022 0.00050 0.00028 1.86977 A21 1.93848 -0.00003 -0.00015 0.00026 0.00010 1.93858 A22 2.12606 0.00011 -0.00020 0.00088 0.00068 2.12674 A23 2.06610 -0.00004 0.00002 -0.00002 0.00000 2.06609 A24 2.09093 -0.00007 0.00018 -0.00084 -0.00066 2.09027 A25 2.00609 0.00000 0.00033 -0.00004 0.00029 2.00638 A26 2.04929 -0.00013 0.00020 0.00035 0.00056 2.04985 A27 1.87950 0.00000 0.00041 -0.00090 -0.00048 1.87902 A28 1.88143 0.00004 -0.00008 0.00049 0.00041 1.88183 A29 1.94592 0.00004 -0.00020 0.00050 0.00030 1.94622 A30 2.16153 0.00003 0.00006 -0.00018 -0.00012 2.16142 A31 2.17573 -0.00007 0.00014 -0.00032 -0.00018 2.17555 A32 2.01632 -0.00010 -0.00011 0.00011 0.00000 2.01632 A33 1.92579 -0.00002 0.00003 -0.00003 0.00000 1.92579 A34 1.92461 -0.00002 0.00005 -0.00012 -0.00007 1.92454 A35 1.83722 0.00000 -0.00030 0.00089 0.00059 1.83781 A36 1.90504 0.00002 0.00006 -0.00021 -0.00015 1.90488 A37 1.93578 0.00002 0.00010 -0.00027 -0.00017 1.93561 A38 1.93489 0.00000 0.00005 -0.00023 -0.00017 1.93471 A39 1.88544 -0.00028 0.00069 -0.00118 -0.00049 1.88495 A40 1.96734 0.00044 -0.00028 0.00115 0.00087 1.96821 A41 1.92901 0.00083 0.00000 0.00171 0.00171 1.93072 A42 1.83388 0.00024 0.00012 0.00032 0.00044 1.83432 A43 1.85969 0.00032 0.00031 0.00014 0.00045 1.86014 A44 1.98025 -0.00154 -0.00071 -0.00228 -0.00298 1.97727 A45 1.89064 -0.00002 -0.00081 0.00173 0.00092 1.89156 A46 1.92393 -0.00010 -0.00086 0.00134 0.00047 1.92440 A47 1.96596 0.00073 0.00259 -0.00579 -0.00320 1.96277 A48 1.90233 0.00014 -0.00042 0.00176 0.00134 1.90367 A49 1.84984 -0.00025 -0.00160 0.00300 0.00139 1.85123 A50 1.92844 -0.00051 0.00095 -0.00167 -0.00072 1.92772 A51 1.93000 -0.00002 0.00016 -0.00005 0.00009 1.93009 A52 1.87476 0.00007 0.00076 -0.00170 -0.00093 1.87383 A53 1.98249 -0.00059 -0.00014 -0.00145 -0.00159 1.98091 A54 1.90384 -0.00006 0.00005 0.00005 0.00010 1.90395 A55 1.93832 0.00054 -0.00031 0.00159 0.00128 1.93960 A56 1.82930 0.00006 -0.00050 0.00155 0.00105 1.83035 A57 1.90957 -0.00015 -0.00033 0.00138 0.00104 1.91061 A58 1.86842 -0.00008 0.00030 -0.00153 -0.00123 1.86718 A59 1.98597 0.00046 -0.00015 0.00210 0.00196 1.98793 A60 1.85402 0.00009 0.00037 -0.00075 -0.00037 1.85364 A61 1.99809 -0.00033 -0.00099 0.00141 0.00041 1.99851 A62 1.83687 0.00001 0.00101 -0.00329 -0.00229 1.83459 A63 1.89365 0.00034 0.00078 -0.00189 -0.00111 1.89254 A64 1.91789 -0.00002 -0.00148 0.00397 0.00250 1.92039 A65 1.91419 -0.00018 0.00056 -0.00075 -0.00019 1.91400 A66 1.89907 -0.00049 -0.00055 0.00028 -0.00028 1.89880 A67 1.91005 0.00008 0.00046 -0.00082 -0.00035 1.90970 A68 1.92856 0.00028 0.00023 -0.00083 -0.00059 1.92796 A69 1.99075 -0.00007 -0.00046 0.00249 0.00202 1.99277 A70 2.12022 0.00042 0.00074 0.00303 0.00377 2.12399 A71 1.89974 -0.00028 -0.00092 0.00233 0.00142 1.90116 A72 1.91106 -0.00024 0.00003 -0.00051 -0.00049 1.91057 A73 2.04371 -0.00089 -0.00016 -0.00199 -0.00221 2.04150 A74 2.09508 0.00049 0.00012 0.00100 0.00106 2.09615 A75 2.14439 0.00040 -0.00017 0.00094 0.00071 2.14510 A76 1.96666 -0.00037 0.00073 -0.00366 -0.00293 1.96373 A77 1.87284 0.00016 0.00036 0.00138 0.00173 1.87457 A78 1.93755 -0.00001 -0.00107 0.00046 -0.00060 1.93694 A79 1.95363 -0.00018 -0.00044 0.00376 0.00332 1.95695 A80 1.91534 0.00005 0.00031 -0.00127 -0.00096 1.91439 A81 1.85734 -0.00009 -0.00006 -0.00086 -0.00092 1.85642 A82 1.92448 0.00008 0.00094 -0.00348 -0.00253 1.92195 A83 1.93337 0.00009 0.00111 -0.00098 0.00014 1.93351 A84 1.97462 0.00034 -0.00069 0.00138 0.00069 1.97531 A85 1.85024 -0.00023 -0.00076 0.00092 0.00016 1.85040 A86 1.83021 -0.00011 -0.00050 0.00244 0.00194 1.83215 A87 1.93407 0.00007 -0.00003 -0.00020 -0.00022 1.93385 A88 1.94333 -0.00014 0.00091 -0.00366 -0.00275 1.94058 A89 1.91755 0.00018 0.00012 0.00065 0.00077 1.91832 A90 1.87309 -0.00001 0.00049 -0.00088 -0.00038 1.87270 A91 1.96259 -0.00039 -0.00038 -0.00113 -0.00151 1.96108 A92 1.88904 -0.00012 0.00011 -0.00056 -0.00046 1.88858 A93 1.88397 0.00007 -0.00123 0.00247 0.00124 1.88521 A94 1.93654 0.00027 0.00093 -0.00056 0.00037 1.93691 A95 1.93479 -0.00083 -0.00067 0.00137 0.00069 1.93548 A96 1.87802 0.00016 -0.00057 0.00154 0.00097 1.87899 A97 1.84446 0.00087 0.00028 0.00013 0.00042 1.84488 A98 1.88903 0.00019 0.00018 -0.00050 -0.00033 1.88870 A99 1.97006 -0.00013 0.00072 -0.00184 -0.00112 1.96893 A100 1.94564 -0.00025 -0.00001 -0.00048 -0.00050 1.94515 A101 1.88576 -0.00005 -0.00055 0.00164 0.00108 1.88684 A102 1.93332 -0.00055 0.00126 -0.00522 -0.00395 1.92936 A103 1.92220 0.00042 -0.00004 0.00256 0.00252 1.92472 A104 1.92000 0.00067 -0.00103 0.00061 -0.00043 1.91957 A105 1.87990 -0.00032 0.00023 0.00085 0.00108 1.88098 A106 1.92158 -0.00015 0.00008 -0.00022 -0.00014 1.92145 A107 1.99365 -0.00065 -0.00162 0.00065 -0.00097 1.99268 A108 2.07162 -0.00101 0.00059 -0.00299 -0.00240 2.06921 A109 1.86793 0.00093 0.00105 -0.00095 0.00010 1.86803 A110 1.84779 0.00040 0.00009 -0.00047 -0.00038 1.84741 A111 1.97806 -0.00038 0.00086 -0.00300 -0.00215 1.97592 A112 2.14479 -0.00013 -0.00096 0.00365 0.00268 2.14747 A113 2.15787 0.00055 0.00076 -0.00030 0.00045 2.15832 A114 2.01976 0.00074 0.00046 0.00050 0.00096 2.02073 A115 1.83518 -0.00003 -0.00029 0.00075 0.00046 1.83564 A116 1.92272 0.00005 0.00008 -0.00016 -0.00008 1.92264 A117 1.92152 0.00009 0.00018 0.00016 0.00034 1.92186 A118 1.93726 0.00001 0.00016 -0.00049 -0.00033 1.93693 A119 1.93592 -0.00002 0.00003 -0.00033 -0.00030 1.93561 A120 1.91033 -0.00009 -0.00015 0.00009 -0.00006 1.91026 A121 1.88400 0.00002 -0.00053 0.00158 0.00105 1.88505 A122 1.97944 -0.00039 0.00018 -0.00120 -0.00102 1.97841 A123 1.90414 0.00068 0.00170 -0.00183 -0.00013 1.90401 A124 1.84694 0.00007 0.00016 -0.00165 -0.00149 1.84545 A125 1.88672 -0.00043 0.00004 -0.00200 -0.00196 1.88475 A126 1.95828 0.00001 -0.00159 0.00495 0.00337 1.96165 A127 1.93416 -0.00011 -0.00052 0.00139 0.00087 1.93503 A128 1.90803 0.00027 0.00003 -0.00043 -0.00040 1.90763 A129 1.95746 -0.00036 0.00025 -0.00142 -0.00117 1.95629 A130 1.88737 -0.00005 0.00015 0.00021 0.00037 1.88774 A131 1.88243 0.00035 0.00056 -0.00082 -0.00025 1.88217 A132 1.89261 -0.00009 -0.00047 0.00111 0.00064 1.89325 A133 1.94276 -0.00016 0.00049 -0.00066 -0.00016 1.94260 A134 1.89794 0.00014 -0.00009 0.00025 0.00016 1.89810 A135 1.89177 -0.00027 -0.00074 0.00120 0.00047 1.89224 A136 1.90726 0.00000 -0.00015 -0.00015 -0.00030 1.90696 A137 1.90848 0.00039 0.00051 -0.00021 0.00030 1.90878 A138 1.91549 -0.00011 -0.00003 -0.00043 -0.00047 1.91502 A139 1.92560 0.00000 0.00015 -0.00101 -0.00087 1.92474 A140 1.86170 -0.00003 0.00018 0.00008 0.00026 1.86195 A141 1.94996 -0.00015 -0.00023 -0.00057 -0.00080 1.94916 A142 1.85557 -0.00005 0.00002 0.00113 0.00114 1.85671 A143 2.02212 0.00002 -0.00071 0.00085 0.00014 2.02226 A144 1.83710 0.00023 0.00071 -0.00037 0.00034 1.83744 A145 1.87029 0.00054 0.00065 0.00037 0.00102 1.87131 A146 1.97043 -0.00093 0.00029 -0.00493 -0.00464 1.96579 A147 1.89862 0.00021 0.00038 -0.00029 0.00009 1.89871 A148 1.87072 0.00031 0.00007 0.00079 0.00085 1.87157 A149 1.92076 -0.00010 -0.00062 0.00220 0.00158 1.92234 A150 1.93177 -0.00002 -0.00076 0.00198 0.00121 1.93298 A151 2.01383 -0.00023 0.00003 -0.00002 0.00002 2.01385 A152 1.85788 0.00026 0.00008 0.00003 0.00011 1.85799 A153 1.85485 0.00014 0.00039 -0.00033 0.00006 1.85491 A154 1.88606 0.00027 -0.00001 0.00098 0.00097 1.88702 A155 1.91731 0.00042 0.00073 -0.00166 -0.00096 1.91634 A156 2.19509 0.00048 -0.00034 0.00158 0.00122 2.19631 A157 2.17074 -0.00091 -0.00061 -0.00002 -0.00066 2.17008 A158 2.01505 0.00017 0.00026 -0.00034 -0.00008 2.01496 A159 1.92695 -0.00010 -0.00018 0.00025 0.00007 1.92702 A160 1.84247 0.00005 -0.00036 0.00115 0.00079 1.84326 A161 1.92726 0.00014 0.00010 0.00028 0.00037 1.92763 A162 1.93319 -0.00001 0.00014 -0.00049 -0.00035 1.93284 A163 1.90263 0.00000 0.00018 -0.00054 -0.00037 1.90226 A164 1.93109 -0.00008 0.00011 -0.00060 -0.00049 1.93061 D1 -0.01757 0.00005 0.00161 -0.00333 -0.00173 -0.01930 D2 3.10897 0.00001 0.00076 -0.00105 -0.00029 3.10867 D3 3.11002 0.00001 0.00143 -0.00535 -0.00391 3.10610 D4 -0.04663 -0.00003 0.00058 -0.00307 -0.00248 -0.04912 D5 -0.33620 -0.00001 0.00059 -0.00225 -0.00166 -0.33786 D6 2.81843 0.00002 0.00075 -0.00037 0.00038 2.81881 D7 3.10587 0.00004 -0.00063 0.00648 0.00584 3.11172 D8 -0.03740 0.00011 0.00065 0.00669 0.00734 -0.03005 D9 -0.04857 0.00001 -0.00079 0.00462 0.00383 -0.04474 D10 3.09135 0.00008 0.00050 0.00483 0.00533 3.09667 D11 0.92212 0.00006 0.00042 0.00240 0.00282 0.92493 D12 -1.14799 0.00006 0.00069 0.00181 0.00250 -1.14549 D13 3.07909 0.00009 0.00063 0.00298 0.00361 3.08270 D14 -1.13628 0.00009 0.00037 0.00176 0.00213 -1.13414 D15 3.07681 0.00009 0.00064 0.00117 0.00181 3.07862 D16 1.02069 0.00012 0.00058 0.00235 0.00293 1.02362 D17 3.11199 0.00003 0.00060 -0.00007 0.00053 3.11251 D18 1.04189 0.00003 0.00087 -0.00066 0.00020 1.04209 D19 -1.01423 0.00006 0.00081 0.00051 0.00132 -1.01291 D20 0.91721 -0.00009 -0.00141 0.00255 0.00114 0.91835 D21 -1.16310 0.00005 -0.00067 0.00077 0.00010 -1.16300 D22 3.00732 0.00025 -0.00118 0.00261 0.00143 3.00875 D23 -2.77953 0.00015 0.00447 -0.00294 0.00153 -2.77800 D24 -0.61466 0.00013 0.00389 -0.00317 0.00073 -0.61394 D25 1.44652 0.00004 0.00431 -0.00346 0.00085 1.44736 D26 0.78620 -0.00002 0.00167 -0.00640 -0.00473 0.78146 D27 2.86544 -0.00005 0.00207 -0.00797 -0.00590 2.85954 D28 -1.29251 -0.00002 0.00214 -0.00813 -0.00599 -1.29850 D29 2.84130 0.00007 0.00122 -0.00492 -0.00371 2.83760 D30 -1.36264 0.00004 0.00162 -0.00649 -0.00487 -1.36752 D31 0.76260 0.00007 0.00169 -0.00665 -0.00497 0.75763 D32 -1.37156 -0.00010 0.00151 -0.00735 -0.00584 -1.37740 D33 0.70768 -0.00013 0.00192 -0.00892 -0.00700 0.70068 D34 2.83292 -0.00010 0.00198 -0.00908 -0.00710 2.82582 D35 -0.77000 0.00009 -0.00235 0.00738 0.00503 -0.76497 D36 1.34183 0.00012 -0.00239 0.00904 0.00665 1.34848 D37 -2.84184 0.00000 -0.00217 0.00721 0.00504 -2.83681 D38 -0.23606 -0.00007 -0.00263 0.00741 0.00478 -0.23128 D39 2.92080 -0.00003 -0.00177 0.00509 0.00332 2.92412 D40 -2.29356 -0.00010 -0.00342 0.00966 0.00624 -2.28732 D41 0.86330 -0.00006 -0.00255 0.00734 0.00478 0.86809 D42 1.88800 -0.00003 -0.00312 0.00944 0.00632 1.89432 D43 -1.23833 0.00001 -0.00225 0.00711 0.00486 -1.23346 D44 -1.21192 -0.00004 0.00269 -0.00705 -0.00436 -1.21628 D45 2.95596 -0.00004 0.00303 -0.00874 -0.00571 2.95026 D46 0.87418 0.00004 0.00322 -0.00837 -0.00515 0.86903 D47 2.33940 0.00052 0.00115 0.00150 0.00265 2.34205 D48 -1.86942 0.00012 0.00009 0.00302 0.00311 -1.86631 D49 0.25387 0.00033 -0.00021 0.00406 0.00386 0.25773 D50 -3.13414 0.00004 0.00097 -0.00068 0.00029 -3.13385 D51 0.00914 -0.00003 -0.00033 -0.00089 -0.00122 0.00792 D52 -1.06569 0.00001 0.00000 0.00018 0.00018 -1.06551 D53 1.04016 0.00000 0.00012 -0.00019 -0.00006 1.04010 D54 3.12799 0.00000 0.00004 0.00000 0.00004 3.12802 D55 -2.76924 0.00006 -0.00174 0.00890 0.00716 -2.76208 D56 1.42775 0.00017 -0.00009 0.00505 0.00496 1.43271 D57 -0.68112 0.00008 -0.00032 0.00639 0.00607 -0.67506 D58 1.49559 -0.00031 -0.00216 0.00859 0.00644 1.50203 D59 -0.59061 -0.00020 -0.00051 0.00474 0.00423 -0.58637 D60 -2.69948 -0.00029 -0.00074 0.00608 0.00534 -2.69414 D61 -0.74091 0.00073 -0.00097 0.00933 0.00836 -0.73255 D62 -2.82710 0.00084 0.00068 0.00548 0.00615 -2.82095 D63 1.34721 0.00076 0.00044 0.00682 0.00726 1.35447 D64 -0.53887 -0.00001 -0.00068 -0.00192 -0.00260 -0.54147 D65 -2.58793 -0.00005 -0.00143 -0.00130 -0.00273 -2.59066 D66 1.67052 0.00020 -0.00151 -0.00051 -0.00202 1.66850 D67 2.33226 0.00020 -0.00168 0.00576 0.00408 2.33634 D68 -0.81200 -0.00083 -0.01328 -0.01082 -0.02410 -0.83609 D69 -1.90663 0.00049 -0.00068 0.00534 0.00466 -1.90198 D70 1.23229 -0.00054 -0.01229 -0.01124 -0.02352 1.20877 D71 0.10283 0.00016 -0.00072 0.00460 0.00389 0.10671 D72 -3.04143 -0.00087 -0.01232 -0.01197 -0.02429 -3.06572 D73 1.51794 -0.00001 -0.00239 0.01169 0.00929 1.52723 D74 -0.55782 0.00003 -0.00300 0.01267 0.00968 -0.54814 D75 -2.57234 0.00023 -0.00279 0.01265 0.00985 -2.56249 D76 -0.56209 -0.00011 -0.00089 0.00771 0.00682 -0.55527 D77 -2.63785 -0.00007 -0.00150 0.00870 0.00721 -2.63064 D78 1.63081 0.00013 -0.00129 0.00868 0.00739 1.63819 D79 -2.72485 0.00010 -0.00337 0.01309 0.00972 -2.71513 D80 1.48258 0.00014 -0.00398 0.01408 0.01011 1.49269 D81 -0.53195 0.00034 -0.00377 0.01406 0.01028 -0.52166 D82 1.16423 0.00014 0.00130 -0.00439 -0.00310 1.16113 D83 -0.90868 0.00014 0.00305 -0.00836 -0.00532 -0.91400 D84 -2.93465 0.00064 0.00469 -0.01207 -0.00738 -2.94203 D85 1.79991 -0.00014 -0.00862 0.01759 0.00896 1.80887 D86 -2.41877 0.00009 -0.00919 0.01838 0.00919 -2.40958 D87 -0.36034 -0.00015 -0.01012 0.02133 0.01121 -0.34914 D88 -0.51523 -0.00012 -0.00027 -0.00422 -0.00450 -0.51973 D89 1.48680 -0.00013 0.00015 -0.00522 -0.00507 1.48174 D90 -2.77468 0.00008 0.00149 -0.00906 -0.00757 -2.78225 D91 1.54281 -0.00008 0.00078 -0.00630 -0.00552 1.53729 D92 -2.73834 -0.00009 0.00120 -0.00729 -0.00609 -2.74443 D93 -0.71664 0.00013 0.00254 -0.01113 -0.00859 -0.72524 D94 -2.73278 0.00026 0.00003 -0.00349 -0.00346 -2.73624 D95 -0.73075 0.00025 0.00045 -0.00449 -0.00403 -0.73478 D96 1.29095 0.00047 0.00179 -0.00833 -0.00654 1.28442 D97 -1.37510 -0.00026 0.01615 -0.05144 -0.03528 -1.41038 D98 0.81337 -0.00031 0.01600 -0.05135 -0.03536 0.77801 D99 2.86685 -0.00008 0.01562 -0.04960 -0.03398 2.83287 D100 -0.95925 -0.00011 0.00117 -0.00195 -0.00078 -0.96002 D101 1.11179 0.00000 0.00092 -0.00174 -0.00082 1.11097 D102 -3.07394 -0.00005 0.00129 -0.00308 -0.00179 -3.07573 D103 -2.97052 0.00000 0.00079 -0.00044 0.00035 -2.97017 D104 -0.89949 0.00011 0.00054 -0.00023 0.00031 -0.89918 D105 1.19797 0.00007 0.00091 -0.00157 -0.00066 1.19731 D106 1.29356 0.00011 -0.00014 0.00331 0.00317 1.29673 D107 -2.91859 0.00022 -0.00039 0.00352 0.00313 -2.91547 D108 -0.82113 0.00018 -0.00002 0.00218 0.00215 -0.81898 D109 1.37806 0.00002 0.00570 -0.01113 -0.00544 1.37262 D110 -0.83597 0.00012 0.00718 -0.01624 -0.00905 -0.84503 D111 -2.86500 0.00018 0.00661 -0.01396 -0.00735 -2.87235 D112 2.28158 -0.00099 0.00354 -0.01567 -0.01213 2.26945 D113 -1.89744 -0.00054 0.00268 -0.01703 -0.01435 -1.91180 D114 0.23254 -0.00081 0.00360 -0.01907 -0.01547 0.21707 D115 0.00764 -0.00083 -0.00233 -0.02707 -0.02940 -0.02176 D116 -3.13120 0.00023 0.00962 -0.00999 -0.00037 -3.13157 D117 -2.74442 -0.00028 -0.00736 -0.00974 -0.01710 -2.76152 D118 1.42629 0.00002 -0.00794 -0.00474 -0.01268 1.41361 D119 -0.66831 0.00001 -0.00757 -0.00535 -0.01292 -0.68124 D120 1.44589 -0.00044 -0.00734 -0.00932 -0.01666 1.42923 D121 -0.66658 -0.00014 -0.00792 -0.00433 -0.01224 -0.67882 D122 -2.76118 -0.00015 -0.00755 -0.00493 -0.01248 -2.77367 D123 -0.71288 -0.00040 -0.00745 -0.00788 -0.01533 -0.72821 D124 -2.82535 -0.00010 -0.00803 -0.00289 -0.01092 -2.83627 D125 1.36323 -0.00011 -0.00767 -0.00349 -0.01116 1.35207 D126 1.17888 -0.00008 0.00358 -0.00216 0.00143 1.18031 D127 -0.88848 -0.00031 0.00360 -0.00335 0.00026 -0.88823 D128 -2.92896 -0.00027 0.00293 0.00050 0.00344 -2.92552 D129 2.42235 -0.00027 -0.01227 0.01091 -0.00137 2.42098 D130 -0.79202 0.00035 -0.00118 0.01618 0.01501 -0.77700 D131 -1.81994 -0.00023 -0.01211 0.01407 0.00195 -1.81799 D132 1.24888 0.00040 -0.00102 0.01934 0.01833 1.26721 D133 0.25625 -0.00018 -0.01126 0.01017 -0.00110 0.25516 D134 -2.95811 0.00044 -0.00016 0.01544 0.01528 -2.94283 D135 1.44859 -0.00001 -0.00498 0.00217 -0.00281 1.44578 D136 -0.60154 0.00004 -0.00545 0.00299 -0.00246 -0.60400 D137 -2.73588 -0.00005 -0.00671 0.00500 -0.00171 -2.73760 D138 -0.60070 -0.00015 -0.00466 -0.00115 -0.00581 -0.60651 D139 -2.65083 -0.00010 -0.00513 -0.00033 -0.00546 -2.65629 D140 1.49801 -0.00019 -0.00639 0.00168 -0.00471 1.49330 D141 -2.73530 -0.00002 -0.00486 0.00195 -0.00291 -2.73821 D142 1.49775 0.00003 -0.00533 0.00277 -0.00256 1.49520 D143 -0.63659 -0.00006 -0.00659 0.00478 -0.00181 -0.63840 D144 -0.48836 -0.00009 0.00295 0.00470 0.00765 -0.48071 D145 -2.59721 -0.00032 0.00230 0.00352 0.00582 -2.59139 D146 1.59340 -0.00026 0.00215 0.00423 0.00638 1.59978 D147 -2.67237 -0.00027 -0.00395 0.00215 -0.00181 -2.67417 D148 -0.57353 -0.00026 -0.00308 0.00142 -0.00167 -0.57519 D149 1.45642 -0.00044 -0.00316 0.00205 -0.00110 1.45532 D150 1.02589 -0.00004 0.00021 -0.00524 -0.00503 1.02087 D151 3.08840 -0.00018 -0.00030 -0.00415 -0.00445 3.08396 D152 -1.11417 0.00005 -0.00045 -0.00387 -0.00432 -1.11849 D153 3.06606 -0.00002 0.00093 -0.00625 -0.00532 3.06074 D154 -1.15461 -0.00017 0.00042 -0.00516 -0.00474 -1.15936 D155 0.92600 0.00007 0.00027 -0.00488 -0.00462 0.92138 D156 -1.11985 0.00028 0.00140 -0.00583 -0.00444 -1.12429 D157 0.94266 0.00013 0.00089 -0.00475 -0.00386 0.93880 D158 3.02328 0.00037 0.00074 -0.00447 -0.00373 3.01954 D159 0.84138 -0.00016 0.00151 -0.00340 -0.00188 0.83950 D160 2.95938 -0.00013 0.00058 -0.00161 -0.00103 2.95835 D161 -1.25666 -0.00007 0.00049 -0.00111 -0.00062 -1.25728 D162 -2.46969 -0.00007 0.00632 0.00794 0.01426 -2.45543 D163 -0.38600 -0.00006 0.00577 0.00707 0.01284 -0.37316 D164 1.68315 -0.00014 0.00547 0.00835 0.01382 1.69697 D165 1.75769 0.00010 0.00729 0.00560 0.01289 1.77057 D166 -2.44181 0.00011 0.00674 0.00472 0.01146 -2.43034 D167 -0.37266 0.00004 0.00644 0.00601 0.01244 -0.36022 D168 -0.40434 0.00038 0.00669 0.00783 0.01452 -0.38982 D169 1.67935 0.00039 0.00614 0.00696 0.01310 1.69245 D170 -2.53469 0.00031 0.00584 0.00824 0.01408 -2.52061 D171 -3.13838 -0.00044 0.00963 -0.02964 -0.02001 3.12479 D172 1.02742 0.00008 0.00986 -0.03034 -0.02048 1.00694 D173 -1.10309 0.00012 0.00912 -0.02798 -0.01887 -1.12195 D174 2.75509 0.00007 -0.00001 -0.01014 -0.01014 2.74495 D175 -1.47245 0.00027 0.00066 -0.01175 -0.01110 -1.48355 D176 0.67903 -0.00023 0.00015 -0.01280 -0.01264 0.66639 D177 3.10268 0.00039 0.00657 0.00110 0.00764 3.11033 D178 0.03449 -0.00021 -0.00458 -0.00440 -0.00896 0.02553 D179 3.11601 0.00004 -0.00073 0.00408 0.00336 3.11936 D180 -1.07871 0.00005 -0.00066 0.00385 0.00319 -1.07552 D181 1.02974 0.00003 -0.00068 0.00396 0.00328 1.03302 D182 -2.55598 -0.00048 -0.00277 0.00185 -0.00092 -2.55690 D183 1.60754 0.00014 -0.00351 0.00704 0.00353 1.61107 D184 -0.49427 0.00003 -0.00227 0.00291 0.00064 -0.49363 D185 1.68680 -0.00035 -0.00272 0.00356 0.00083 1.68764 D186 -0.43286 0.00027 -0.00346 0.00875 0.00529 -0.42758 D187 -2.53468 0.00016 -0.00222 0.00462 0.00240 -2.53228 D188 -0.50973 -0.00061 -0.00210 -0.00064 -0.00274 -0.51247 D189 -2.62939 0.00002 -0.00284 0.00455 0.00171 -2.62768 D190 1.55198 -0.00009 -0.00160 0.00042 -0.00118 1.55080 D191 -0.68312 -0.00023 0.00377 -0.01011 -0.00634 -0.68946 D192 -2.74512 -0.00009 0.00422 -0.01033 -0.00610 -2.75122 D193 1.48427 0.00038 0.00493 -0.00955 -0.00463 1.47965 D194 -1.39845 0.00036 -0.00698 0.02359 0.01662 -1.38183 D195 1.73341 -0.00057 -0.01691 0.01196 -0.00495 1.72846 D196 0.64608 0.00052 -0.00667 0.02337 0.01670 0.66279 D197 -2.50524 -0.00041 -0.01660 0.01174 -0.00486 -2.51011 D198 2.67606 0.00034 -0.00735 0.02293 0.01558 2.69163 D199 -0.47527 -0.00059 -0.01728 0.01130 -0.00599 -0.48126 D200 1.70557 -0.00002 -0.00383 0.00973 0.00590 1.71147 D201 -0.39648 -0.00001 -0.00390 0.01016 0.00626 -0.39022 D202 -2.47805 0.00019 -0.00338 0.00984 0.00646 -2.47159 D203 -0.37303 -0.00006 -0.00371 0.00888 0.00516 -0.36787 D204 -2.47509 -0.00004 -0.00378 0.00931 0.00553 -2.46956 D205 1.72653 0.00016 -0.00326 0.00900 0.00573 1.73226 D206 -2.47280 0.00011 -0.00330 0.00869 0.00538 -2.46742 D207 1.70833 0.00012 -0.00337 0.00912 0.00575 1.71408 D208 -0.37324 0.00032 -0.00285 0.00880 0.00595 -0.36729 D209 1.12634 0.00026 0.00004 0.00057 0.00060 1.12695 D210 -0.98102 0.00027 0.00056 -0.00100 -0.00044 -0.98146 D211 -3.01783 -0.00007 0.00006 -0.00074 -0.00068 -3.01850 D212 0.59302 0.00010 -0.00205 0.00981 0.00776 0.60078 D213 2.72752 -0.00002 -0.00216 0.01009 0.00793 2.73545 D214 -1.51568 0.00005 -0.00193 0.01050 0.00857 -1.50711 D215 -0.68602 -0.00010 0.00365 -0.00835 -0.00469 -0.69071 D216 1.32227 -0.00018 0.00384 -0.00748 -0.00364 1.31862 D217 -2.96218 0.00000 0.00467 -0.00817 -0.00350 -2.96568 D218 1.41053 -0.00003 0.00376 -0.00855 -0.00479 1.40574 D219 -2.86437 -0.00011 0.00394 -0.00768 -0.00374 -2.86811 D220 -0.86563 0.00007 0.00477 -0.00837 -0.00360 -0.86922 D221 -2.77569 0.00008 0.00393 -0.00929 -0.00536 -2.78105 D222 -0.76741 0.00000 0.00412 -0.00843 -0.00431 -0.77172 D223 1.23133 0.00018 0.00495 -0.00912 -0.00417 1.22716 D224 -2.84483 0.00006 -0.01187 0.03208 0.02021 -2.82463 D225 -0.72405 -0.00006 -0.01142 0.03189 0.02047 -0.70358 D226 1.36786 0.00011 -0.01131 0.03131 0.02001 1.38787 D227 -0.94858 -0.00023 -0.00114 0.00169 0.00055 -0.94803 D228 1.10681 0.00010 -0.00013 -0.00017 -0.00031 1.10651 D229 -3.08157 0.00016 -0.00128 0.00412 0.00284 -3.07873 D230 -2.96072 -0.00017 -0.00143 0.00148 0.00005 -2.96067 D231 -0.90533 0.00016 -0.00042 -0.00038 -0.00080 -0.90613 D232 1.18948 0.00022 -0.00157 0.00391 0.00234 1.19182 D233 1.28870 -0.00043 -0.00192 0.00069 -0.00124 1.28746 D234 -2.93909 -0.00009 -0.00091 -0.00118 -0.00209 -2.94119 D235 -0.84429 -0.00003 -0.00207 0.00312 0.00105 -0.84324 D236 1.15472 0.00003 -0.00133 0.00706 0.00573 1.16045 D237 -1.07051 0.00015 -0.00072 0.00828 0.00757 -1.06294 D238 -3.11460 0.00005 -0.00083 0.00667 0.00584 -3.10877 D239 3.09694 -0.00040 -0.00345 -0.00744 -0.01087 3.08606 D240 -0.03509 0.00051 0.00631 0.00399 0.01029 -0.02480 D241 1.04016 0.00002 -0.00021 0.00036 0.00015 1.04031 D242 3.13026 -0.00001 -0.00034 0.00059 0.00024 3.13050 D243 -1.06516 -0.00001 -0.00037 0.00070 0.00032 -1.06483 Item Value Threshold Converged? Maximum Force 0.001538 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.130667 0.001800 NO RMS Displacement 0.024558 0.001200 NO Predicted change in Energy=-1.549231D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:30:11 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.413784 -0.192051 -0.752046 2 6 0 5.549864 0.742644 0.407768 3 6 0 5.784684 2.039919 -0.358643 4 6 0 7.313285 2.271842 -0.427472 5 6 0 8.028164 0.999430 -0.787879 6 1 0 5.311436 2.858096 0.191985 7 1 0 7.492945 3.023202 -1.210633 8 1 0 9.072331 1.031839 -1.074016 9 1 0 6.072020 0.775537 1.372236 10 8 0 6.104711 -0.356402 -0.367871 11 8 0 4.203027 0.480526 0.546618 12 8 0 5.193084 2.014707 -1.643718 13 1 0 5.386140 1.149121 -2.040077 14 8 0 7.834978 2.706052 0.830839 15 1 0 7.513147 3.608925 0.990619 16 6 0 8.106683 -1.455651 -1.152135 17 8 0 7.306648 -2.526597 -0.999516 18 8 0 9.246586 -1.499794 -1.561749 19 6 0 7.892388 -3.793656 -1.351304 20 1 0 8.177619 -3.800442 -2.405992 21 1 0 8.777174 -3.984349 -0.739730 22 1 0 7.117769 -4.533114 -1.153539 23 6 0 2.607230 0.205072 2.341355 24 6 0 1.424578 -0.276301 0.305990 25 6 0 2.268974 -1.539613 -0.047578 26 6 0 3.378824 -1.766512 1.009652 27 6 0 3.806932 -0.414937 1.600672 28 1 0 2.555738 -0.245160 3.338828 29 1 0 2.733286 -1.359723 -1.020029 30 1 0 2.924362 -2.332915 1.836122 31 1 0 4.636145 -0.549172 2.300353 32 1 0 1.912909 0.599949 -0.134468 33 8 0 1.354502 -0.108355 1.725936 34 8 0 0.137656 -0.321189 -0.245680 35 8 0 1.484688 -2.714280 -0.228744 36 1 0 1.272455 -3.088695 0.641745 37 8 0 4.440497 -2.567069 0.557307 38 1 0 5.035419 -2.032652 -0.002146 39 6 0 2.821375 1.716057 2.551653 40 8 0 1.798311 2.515780 2.265139 41 8 0 3.873141 2.125037 2.990825 42 6 0 -2.081283 0.446643 0.284305 43 6 0 -3.627149 -0.995419 -0.828580 44 6 0 -3.103297 -2.044002 0.179470 45 6 0 -1.573825 -2.046846 0.180554 46 6 0 -1.011897 -0.629520 0.550524 47 1 0 -2.766471 0.448017 1.142109 48 1 0 -3.448198 -3.028804 -0.164654 49 1 0 -1.241398 -2.761135 0.951193 50 1 0 -0.759124 -0.592075 1.608239 51 1 0 -3.639461 -1.404211 -1.842175 52 8 0 -2.806630 0.161117 -0.909249 53 8 0 -4.930081 -0.666782 -0.405853 54 8 0 -3.542255 -1.786393 1.502859 55 1 0 -4.500884 -1.620300 1.458172 56 8 0 -1.193409 -2.464882 -1.105747 57 1 0 -0.215504 -2.452443 -1.112326 58 6 0 -1.483305 1.842292 0.211554 59 8 0 -2.004902 2.587610 -0.764311 60 8 0 -0.658397 2.252144 1.004893 61 6 0 -1.504796 3.938877 -0.858065 62 1 0 -2.021174 4.375327 -1.711578 63 1 0 -1.730718 4.488182 0.058230 64 1 0 -0.425202 3.929262 -1.019286 65 6 0 -7.300380 -0.472692 -0.817504 66 6 0 -6.963012 1.448523 0.604830 67 6 0 -5.887121 2.077956 -0.323928 68 6 0 -5.766432 1.301820 -1.644252 69 6 0 -5.875005 -0.203340 -1.386775 70 1 0 -7.960275 -0.711290 -1.656925 71 1 0 -4.919236 2.062172 0.195487 72 1 0 -6.637171 1.575220 -2.250537 73 1 0 -5.726245 -0.767714 -2.314424 74 1 0 -6.500998 0.796994 1.349613 75 8 0 -7.872746 0.651772 -0.188862 76 8 0 -7.691568 2.404643 1.274935 77 1 0 -7.776560 3.162678 0.668021 78 8 0 -6.262756 3.424350 -0.600001 79 1 0 -5.759005 3.691839 -1.387114 80 8 0 -4.642724 1.720132 -2.395652 81 1 0 -3.835661 1.467252 -1.902764 82 6 0 -7.248581 -1.696043 0.107090 83 8 0 -7.246441 -2.825816 -0.629724 84 8 0 -7.183735 -1.668906 1.314759 85 1 0 1.017765 2.022214 1.926664 86 6 0 -7.127526 -4.051000 0.116792 87 1 0 -7.955909 -4.149410 0.821751 88 1 0 -7.154301 -4.849498 -0.624014 89 1 0 -6.184971 -4.070945 0.670375 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1250915 0.0232008 0.0212948 Leave Link 202 at Thu Mar 27 06:30:11 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7759.0750130276 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:30:11 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 716 716 716 722 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:30:14 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:30:14 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= -0.002001 0.000486 0.000611 Rot= 1.000000 0.000257 0.000008 0.000014 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.87822532287 Leave Link 401 at Thu Mar 27 06:30:19 2014, MaxMem= 1048576000 cpu: 43.7 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.97918275861 DIIS: error= 7.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97918275861 IErMin= 1 ErrMin= 7.50D-04 ErrMax= 7.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-03 BMatP= 1.42D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.416 Goal= None Shift= 0.000 RMSDP=8.26D-05 MaxDP=5.53D-03 OVMax= 6.03D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 8.26D-05 CP: 1.00D+00 E= -2856.98171787265 Delta-E= -0.002535114038 Rises=F Damp=F DIIS: error= 8.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.98171787265 IErMin= 2 ErrMin= 8.66D-05 ErrMax= 8.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-05 BMatP= 1.42D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-01 0.105D+01 Coeff: -0.536D-01 0.105D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=8.56D-04 DE=-2.54D-03 OVMax= 1.07D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.35D-05 CP: 1.00D+00 1.06D+00 E= -2856.98172120487 Delta-E= -0.000003332218 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.98172120487 IErMin= 2 ErrMin= 8.66D-05 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-05 BMatP= 2.84D-05 IDIUse=3 WtCom= 4.83D-01 WtEn= 5.17D-01 Coeff-Com: -0.452D-01 0.618D+00 0.427D+00 Coeff-En: 0.000D+00 0.465D+00 0.535D+00 Coeff: -0.218D-01 0.539D+00 0.483D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=9.28D-06 MaxDP=8.61D-04 DE=-3.33D-06 OVMax= 1.07D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.98163100566 Delta-E= 0.000090199208 Rises=F Damp=F DIIS: error= 7.85D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98163100566 IErMin= 1 ErrMin= 7.85D-05 ErrMax= 7.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 1.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=9.28D-06 MaxDP=8.61D-04 DE= 9.02D-05 OVMax= 1.35D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.51D-05 CP: 1.00D+00 E= -2856.98161997145 Delta-E= 0.000011034206 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.98163100566 IErMin= 1 ErrMin= 7.85D-05 ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-05 BMatP= 1.44D-05 IDIUse=3 WtCom= 4.56D-01 WtEn= 5.44D-01 Coeff-Com: 0.610D+00 0.390D+00 Coeff-En: 0.664D+00 0.336D+00 Coeff: 0.640D+00 0.360D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.95D-06 MaxDP=8.26D-04 DE= 1.10D-05 OVMax= 1.11D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.72D-06 CP: 1.00D+00 9.34D-01 E= -2856.98164221212 Delta-E= -0.000022240669 Rises=F Damp=F DIIS: error= 2.79D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.98164221212 IErMin= 3 ErrMin= 2.79D-05 ErrMax= 2.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-07 BMatP= 1.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.549D-01 0.144D+00 0.801D+00 Coeff: 0.549D-01 0.144D+00 0.801D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=1.65D-04 DE=-2.22D-05 OVMax= 2.58D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.32D-06 CP: 1.00D+00 9.50D-01 8.76D-01 E= -2856.98164245505 Delta-E= -0.000000242924 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.98164245505 IErMin= 4 ErrMin= 1.42D-05 ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-07 BMatP= 8.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-02 0.709D-01 0.544D+00 0.390D+00 Coeff: -0.456D-02 0.709D-01 0.544D+00 0.390D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.10D-07 MaxDP=6.22D-05 DE=-2.43D-07 OVMax= 7.72D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 1.00D+00 9.50D-01 8.88D-01 4.01D-01 E= -2856.98164289366 Delta-E= -0.000000438613 Rises=F Damp=F DIIS: error= 6.25D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.98164289366 IErMin= 5 ErrMin= 6.25D-07 ErrMax= 6.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-09 BMatP= 5.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-02 0.330D-01 0.256D+00 0.191D+00 0.523D+00 Coeff: -0.278D-02 0.330D-01 0.256D+00 0.191D+00 0.523D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.88D-08 MaxDP=6.41D-06 DE=-4.39D-07 OVMax= 1.51D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.64D-08 CP: 1.00D+00 9.51D-01 8.89D-01 4.10D-01 7.57D-01 E= -2856.98164289531 Delta-E= -0.000000001646 Rises=F Damp=F DIIS: error= 4.73D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.98164289531 IErMin= 6 ErrMin= 4.73D-07 ErrMax= 4.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-10 BMatP= 2.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.953D-02 0.746D-01 0.582D-01 0.328D+00 0.530D+00 Coeff: -0.102D-02 0.953D-02 0.746D-01 0.582D-01 0.328D+00 0.530D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=3.12D-06 DE=-1.65D-09 OVMax= 7.20D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.96D-08 CP: 1.00D+00 9.51D-01 8.89D-01 4.10D-01 8.13D-01 CP: 6.90D-01 E= -2856.98164289540 Delta-E= -0.000000000096 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.98164289540 IErMin= 7 ErrMin= 2.16D-07 ErrMax= 2.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-11 BMatP= 5.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-03 0.211D-02 0.167D-01 0.139D-01 0.133D+00 0.298D+00 Coeff-Com: 0.537D+00 Coeff: -0.303D-03 0.211D-02 0.167D-01 0.139D-01 0.133D+00 0.298D+00 Coeff: 0.537D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.06D-06 DE=-9.64D-11 OVMax= 2.08D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.03D-09 CP: 1.00D+00 9.51D-01 8.89D-01 4.10D-01 8.23D-01 CP: 7.20D-01 6.76D-01 E= -2856.98164289602 Delta-E= -0.000000000618 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.98164289602 IErMin= 8 ErrMin= 1.15D-07 ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 4.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-04-0.682D-03-0.528D-02-0.351D-02 0.181D-01 0.859D-01 Coeff-Com: 0.365D+00 0.541D+00 Coeff: 0.221D-04-0.682D-03-0.528D-02-0.351D-02 0.181D-01 0.859D-01 Coeff: 0.365D+00 0.541D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.36D-09 MaxDP=5.03D-07 DE=-6.18D-10 OVMax= 8.43D-07 SCF Done: E(RB3LYP) = -2856.98164290 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0086 KE= 2.832548615861D+03 PE=-2.221088039375D+04 EE= 8.762275121969D+03 Leave Link 502 at Thu Mar 27 06:33:21 2014, MaxMem= 1048576000 cpu: 1445.2 (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 Thu Mar 27 06:33:21 2014, MaxMem= 1048576000 cpu: 4.3 (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 Thu Mar 27 06:33:21 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 06:34:16 2014, MaxMem= 1048576000 cpu: 430.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.45113970D-01-1.16356324D+00-1.11291215D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115240 -0.000199497 0.000150730 2 6 0.000065423 -0.000091717 -0.000159837 3 6 0.000053516 0.000005648 0.000069279 4 6 0.000183604 0.000251359 0.000432390 5 6 -0.000110931 0.000136278 -0.000172158 6 1 -0.000041230 0.000323701 0.000204848 7 1 0.000176773 0.000044298 -0.000049725 8 1 0.000239184 0.000023732 -0.000122940 9 1 0.000115966 0.000147261 0.000063524 10 8 -0.000309009 -0.000561724 -0.000183756 11 8 -0.000326180 -0.000136961 0.000004994 12 8 0.000060589 -0.000080151 -0.000104026 13 1 -0.000104593 0.000022587 -0.000006592 14 8 -0.000211858 -0.000084307 -0.000300198 15 1 0.000023899 -0.000098897 -0.000028265 16 6 -0.000418543 0.000294568 0.000319313 17 8 -0.000295501 -0.000217198 -0.000005604 18 8 0.000521828 -0.000054177 -0.000203390 19 6 0.000080332 0.000241569 -0.000000591 20 1 0.000060633 0.000030042 -0.000256377 21 1 0.000207243 -0.000034016 0.000163358 22 1 -0.000269320 -0.000174829 0.000086575 23 6 -0.000102492 -0.000465823 0.000077210 24 6 -0.000412223 -0.000505014 0.000226428 25 6 0.000549678 -0.000034287 0.000516153 26 6 -0.000006741 0.000223187 -0.000135358 27 6 -0.000118361 -0.000322959 -0.000508502 28 1 0.000098398 0.000021944 0.000450337 29 1 0.000371070 0.000077067 -0.000430827 30 1 -0.000263078 0.000050960 0.000394190 31 1 0.000244416 -0.000021418 0.000133553 32 1 0.000038135 0.000150746 -0.000224647 33 8 0.000166954 0.000361813 -0.000073167 34 8 0.000169880 -0.000455555 -0.000183581 35 8 -0.000667922 0.000421340 0.000118020 36 1 0.000314253 0.000002167 -0.000136991 37 8 0.000317996 0.000328001 -0.000304187 38 1 0.000046469 0.000115501 0.000225088 39 6 -0.001110256 -0.000151861 -0.000077536 40 8 0.000237005 -0.000015516 -0.000367931 41 8 0.000884194 0.000061525 0.000139878 42 6 -0.000318103 0.000247003 0.000607576 43 6 -0.000358591 0.000210085 0.000519942 44 6 0.000025268 0.000162482 0.000463364 45 6 -0.000412007 -0.000398387 -0.000328026 46 6 -0.000295535 0.000999293 -0.000114040 47 1 -0.000155246 -0.000080241 0.000265107 48 1 0.000009351 -0.000288845 -0.000180740 49 1 -0.000023143 -0.000040852 0.000040088 50 1 0.000197868 -0.000153044 0.000257246 51 1 -0.000026905 -0.000019378 -0.000323021 52 8 0.000617386 0.000048162 -0.000675012 53 8 0.000312581 -0.000342374 -0.000079026 54 8 0.000082934 0.000133034 -0.000263417 55 1 -0.000283787 0.000159946 0.000319690 56 8 0.000610715 -0.000081592 0.000008793 57 1 -0.000170407 -0.000161961 -0.000343656 58 6 -0.000066561 -0.000769783 -0.001079525 59 8 -0.000321610 0.000283811 -0.000008000 60 8 0.000697661 0.000174859 0.000855719 61 6 -0.000144269 0.000066265 -0.000088104 62 1 -0.000193534 0.000032714 -0.000230857 63 1 0.000043638 0.000144439 0.000192541 64 1 0.000268314 -0.000003083 -0.000007474 65 6 0.000359770 -0.000078141 -0.000127056 66 6 0.000521625 0.000330066 0.000048980 67 6 -0.000095431 -0.000264263 -0.000250426 68 6 0.000411685 -0.000228920 -0.000362354 69 6 0.000068264 0.000236662 0.000699190 70 1 -0.000045546 -0.000053135 -0.000235736 71 1 0.000258842 0.000027979 0.000141226 72 1 -0.000499911 -0.000075319 -0.000038128 73 1 0.000057239 -0.000081789 -0.000404874 74 1 0.000354928 -0.000197516 0.000047955 75 8 -0.000689541 0.000160450 0.000065835 76 8 -0.000380779 0.000027109 -0.000201800 77 1 0.000061347 0.000160552 -0.000039703 78 8 -0.000017255 0.000273558 0.000049053 79 1 -0.000081833 -0.000042025 0.000268014 80 8 -0.000349756 0.000058846 0.000244898 81 1 0.000157413 -0.000019332 -0.000102313 82 6 -0.000276292 0.000339395 -0.001019357 83 8 -0.000120578 -0.000188768 0.000283321 84 8 0.000078934 -0.000360530 0.000875754 85 1 -0.000440131 0.000115073 0.000458482 86 6 0.000033413 0.000091678 0.000030331 87 1 -0.000248833 -0.000006935 0.000150791 88 1 -0.000015418 -0.000168139 -0.000249251 89 1 0.000227380 -0.000008496 0.000118318 ------------------------------------------------------------------- Cartesian Forces: Max 0.001110256 RMS 0.000300107 Leave Link 716 at Thu Mar 27 06:34:16 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 0.001090803 RMS 0.000216829 Search for a local minimum. Step number 17 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21683D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -1.19D-04 DEPred=-1.55D-04 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 9.7488D-01 4.2020D-01 Trust test= 7.70D-01 RLast= 1.40D-01 DXMaxT set to 5.80D-01 ITU= 1 0 1 0 -1 1 1 1 1 0 -1 1 0 0 -1 1 0 Eigenvalues --- 0.00160 0.00310 0.00330 0.00381 0.00472 Eigenvalues --- 0.00525 0.00572 0.00602 0.00648 0.00714 Eigenvalues --- 0.00787 0.00974 0.00995 0.01078 0.01161 Eigenvalues --- 0.01270 0.01282 0.01303 0.01329 0.01378 Eigenvalues --- 0.01390 0.01400 0.01429 0.01433 0.01485 Eigenvalues --- 0.01506 0.01520 0.01531 0.01546 0.01560 Eigenvalues --- 0.01647 0.01704 0.01857 0.01891 0.01971 Eigenvalues --- 0.02138 0.02153 0.02167 0.02232 0.02313 Eigenvalues --- 0.02563 0.02989 0.03047 0.03130 0.03261 Eigenvalues --- 0.03553 0.03710 0.03809 0.03976 0.04271 Eigenvalues --- 0.04309 0.04346 0.04534 0.04543 0.04621 Eigenvalues --- 0.04634 0.04774 0.04815 0.04884 0.04960 Eigenvalues --- 0.04991 0.05074 0.05138 0.05210 0.05329 Eigenvalues --- 0.05367 0.05443 0.05638 0.05680 0.05720 Eigenvalues --- 0.05815 0.05864 0.05961 0.06100 0.06148 Eigenvalues --- 0.06340 0.06428 0.06555 0.06645 0.06670 Eigenvalues --- 0.06815 0.06856 0.06910 0.06965 0.07083 Eigenvalues --- 0.07120 0.07216 0.07545 0.07720 0.07837 Eigenvalues --- 0.07913 0.08003 0.08556 0.08834 0.09388 Eigenvalues --- 0.09519 0.09715 0.10235 0.10251 0.10260 Eigenvalues --- 0.10350 0.10666 0.10697 0.10720 0.11143 Eigenvalues --- 0.11372 0.11570 0.11952 0.12559 0.12973 Eigenvalues --- 0.13393 0.14587 0.15815 0.15915 0.15928 Eigenvalues --- 0.15988 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16031 0.16054 0.16094 0.16099 Eigenvalues --- 0.16123 0.16359 0.16658 0.16697 0.17037 Eigenvalues --- 0.17158 0.17605 0.17915 0.18043 0.18511 Eigenvalues --- 0.19300 0.19416 0.19582 0.19732 0.19862 Eigenvalues --- 0.20159 0.20356 0.20945 0.20993 0.21599 Eigenvalues --- 0.21817 0.22453 0.23490 0.23850 0.24916 Eigenvalues --- 0.24975 0.24983 0.24998 0.24999 0.25003 Eigenvalues --- 0.25029 0.25051 0.25286 0.25515 0.25646 Eigenvalues --- 0.25891 0.26152 0.26432 0.26748 0.26869 Eigenvalues --- 0.27154 0.27462 0.27641 0.27710 0.27904 Eigenvalues --- 0.28110 0.28276 0.28599 0.28836 0.30096 Eigenvalues --- 0.30241 0.30327 0.30457 0.30537 0.30580 Eigenvalues --- 0.30637 0.30643 0.30670 0.30725 0.30846 Eigenvalues --- 0.30914 0.30936 0.31020 0.31119 0.31161 Eigenvalues --- 0.31221 0.31270 0.31341 0.31435 0.31589 Eigenvalues --- 0.31768 0.31772 0.31783 0.31839 0.31892 Eigenvalues --- 0.31918 0.31932 0.31938 0.31946 0.32284 Eigenvalues --- 0.33471 0.34542 0.36052 0.36356 0.37374 Eigenvalues --- 0.38149 0.38648 0.39361 0.39659 0.40252 Eigenvalues --- 0.40709 0.40848 0.41015 0.41063 0.41312 Eigenvalues --- 0.41414 0.42156 0.42405 0.42704 0.42986 Eigenvalues --- 0.43392 0.43723 0.43834 0.44012 0.44521 Eigenvalues --- 0.44566 0.44927 0.46689 0.47350 0.51120 Eigenvalues --- 0.51991 0.52154 0.52576 0.53122 0.53291 Eigenvalues --- 0.53313 0.53532 0.53608 0.54054 0.54110 Eigenvalues --- 0.54175 0.54188 0.54369 0.54388 0.59335 Eigenvalues --- 0.63558 0.79468 0.89413 0.89870 0.90159 Eigenvalues --- 0.91449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.59225992D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.43D-04 SmlDif= 1.00D-05 RMS Error= 0.5442175991D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.82939 0.17399 -0.01355 0.00781 0.00237 Iteration 1 RMS(Cart)= 0.03377746 RMS(Int)= 0.00014209 Iteration 2 RMS(Cart)= 0.00051099 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000252 ITry= 1 IFail=0 DXMaxC= 2.00D-01 DCOld= 1.00D+10 DXMaxT= 5.80D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53419 0.00029 0.00000 0.00029 0.00030 2.53449 R2 2.59676 0.00009 -0.00003 0.00017 0.00014 2.59690 R3 2.82630 -0.00015 -0.00002 0.00008 0.00006 2.82636 R4 2.88172 0.00022 -0.00014 0.00089 0.00075 2.88247 R5 2.07348 0.00012 0.00006 0.00026 0.00032 2.07379 R6 2.74978 0.00027 0.00014 -0.00049 -0.00034 2.74944 R7 2.60615 0.00014 -0.00009 -0.00022 -0.00031 2.60584 R8 2.92459 0.00020 -0.00003 0.00046 0.00043 2.92502 R9 2.06713 0.00036 0.00011 0.00024 0.00035 2.06748 R10 2.67384 0.00012 -0.00007 0.00029 0.00022 2.67407 R11 2.84087 0.00014 0.00001 0.00007 0.00008 2.84095 R12 2.07884 0.00009 0.00002 0.00015 0.00017 2.07901 R13 2.70175 -0.00041 0.00005 -0.00082 -0.00077 2.70097 R14 2.04685 0.00026 0.00005 0.00026 0.00031 2.04716 R15 2.71870 -0.00012 0.00000 -0.00016 -0.00016 2.71854 R16 1.83567 -0.00004 0.00001 -0.00010 -0.00009 1.83558 R17 1.83633 -0.00010 0.00000 -0.00014 -0.00014 1.83619 R18 2.54256 0.00025 0.00000 0.00016 0.00016 2.54272 R19 2.29048 0.00056 0.00006 0.00003 0.00009 2.29057 R20 2.72034 -0.00002 -0.00002 0.00016 0.00014 2.72048 R21 2.06471 0.00026 0.00005 0.00027 0.00032 2.06503 R22 2.06425 0.00027 0.00006 0.00025 0.00031 2.06455 R23 2.05793 0.00033 0.00006 0.00034 0.00039 2.05833 R24 2.91061 0.00033 0.00033 -0.00169 -0.00136 2.90925 R25 2.07036 0.00040 0.00003 0.00048 0.00051 2.07087 R26 2.70324 0.00013 0.00001 0.00060 0.00061 2.70385 R27 2.91113 -0.00003 0.00015 0.00015 0.00030 2.91143 R28 2.94820 -0.00026 -0.00023 0.00124 0.00101 2.94920 R29 2.07034 0.00023 0.00011 0.00017 0.00028 2.07062 R30 2.70526 0.00045 0.00022 -0.00062 -0.00040 2.70485 R31 2.64732 0.00013 -0.00019 0.00068 0.00049 2.64781 R32 2.92815 -0.00035 0.00005 -0.00178 -0.00173 2.92642 R33 2.06457 0.00055 0.00007 0.00070 0.00077 2.06534 R34 2.69097 -0.00015 0.00019 -0.00124 -0.00105 2.68991 R35 2.90264 -0.00087 -0.00028 -0.00058 -0.00085 2.90179 R36 2.07904 0.00038 0.00007 0.00052 0.00058 2.07963 R37 2.65415 0.00005 -0.00002 -0.00003 -0.00006 2.65409 R38 2.06592 0.00027 0.00009 0.00022 0.00030 2.06622 R39 2.70599 -0.00006 0.00007 -0.00083 -0.00076 2.70524 R40 1.83506 -0.00019 0.00006 -0.00051 -0.00044 1.83462 R41 1.84432 -0.00004 0.00003 -0.00013 -0.00010 1.84422 R42 2.51291 0.00020 0.00003 -0.00035 -0.00031 2.51260 R43 2.28832 0.00084 0.00011 -0.00007 0.00004 2.28836 R44 1.85869 0.00013 0.00003 -0.00022 -0.00019 1.85850 R45 2.91078 -0.00006 -0.00003 0.00013 0.00010 2.91088 R46 2.07467 0.00030 -0.00004 0.00082 0.00078 2.07545 R47 2.69392 0.00042 0.00025 -0.00052 -0.00027 2.69365 R48 2.87257 0.00006 -0.00002 0.00022 0.00020 2.87277 R49 2.92152 -0.00002 0.00015 -0.00106 -0.00091 2.92060 R50 2.06546 0.00031 0.00012 0.00003 0.00015 2.06562 R51 2.68403 0.00046 0.00014 -0.00062 -0.00048 2.68356 R52 2.66199 -0.00020 -0.00014 0.00044 0.00030 2.66228 R53 2.89029 0.00004 -0.00015 0.00017 0.00002 2.89031 R54 2.07630 0.00031 0.00011 0.00012 0.00023 2.07654 R55 2.67942 0.00017 -0.00018 0.00114 0.00096 2.68038 R56 2.96480 0.00052 0.00018 -0.00070 -0.00052 2.96428 R57 2.08265 0.00005 0.00010 0.00002 0.00012 2.08276 R58 2.65508 0.00050 -0.00005 0.00079 0.00074 2.65582 R59 2.05629 0.00029 0.00011 0.00005 0.00016 2.05645 R60 2.71876 0.00014 -0.00016 0.00135 0.00119 2.71995 R61 1.84048 0.00029 0.00002 0.00003 0.00006 1.84053 R62 1.84816 -0.00017 0.00001 0.00023 0.00024 1.84841 R63 2.52112 0.00053 -0.00005 0.00037 0.00032 2.52144 R64 2.29727 0.00109 0.00007 0.00010 0.00016 2.29744 R65 2.72856 0.00022 0.00005 -0.00003 0.00002 2.72858 R66 2.05765 0.00029 0.00006 0.00030 0.00036 2.05801 R67 2.06350 0.00023 0.00006 0.00019 0.00024 2.06375 R68 2.06284 0.00027 0.00004 0.00041 0.00045 2.06329 R69 2.94477 0.00027 -0.00010 0.00084 0.00074 2.94551 R70 2.06752 0.00022 0.00012 0.00003 0.00015 2.06767 R71 2.66392 0.00035 0.00017 -0.00103 -0.00085 2.66307 R72 2.89945 0.00034 -0.00017 0.00142 0.00124 2.90069 R73 2.93749 -0.00031 -0.00015 0.00061 0.00046 2.93794 R74 2.06374 0.00030 0.00011 0.00011 0.00023 2.06397 R75 2.73350 0.00031 0.00007 0.00003 0.00009 2.73359 R76 2.60069 0.00018 -0.00006 0.00016 0.00010 2.60079 R77 2.90318 0.00013 -0.00005 -0.00007 -0.00012 2.90306 R78 2.07599 0.00029 0.00005 0.00018 0.00023 2.07621 R79 2.69251 0.00018 -0.00004 0.00042 0.00038 2.69289 R80 2.89294 0.00000 0.00012 -0.00059 -0.00048 2.89246 R81 2.07054 0.00040 0.00007 0.00046 0.00054 2.07107 R82 2.67402 -0.00022 -0.00010 0.00018 0.00008 2.67409 R83 2.07111 0.00039 0.00016 -0.00008 0.00007 2.07118 R84 1.84206 0.00014 -0.00004 0.00036 0.00033 1.84238 R85 1.83689 -0.00027 -0.00005 0.00005 0.00000 1.83689 R86 1.84985 0.00008 -0.00004 0.00028 0.00024 1.85009 R87 2.54888 0.00005 -0.00010 0.00063 0.00053 2.54941 R88 2.28603 0.00087 0.00013 -0.00037 -0.00024 2.28579 R89 2.72049 0.00010 -0.00001 0.00016 0.00015 2.72063 R90 2.06393 0.00029 0.00005 0.00032 0.00037 2.06431 R91 2.05894 0.00029 0.00005 0.00033 0.00038 2.05932 R92 2.06600 0.00026 0.00003 0.00038 0.00042 2.06642 A1 2.15338 0.00013 0.00009 -0.00036 -0.00026 2.15311 A2 2.13087 0.00007 -0.00003 0.00042 0.00039 2.13127 A3 1.99884 -0.00019 -0.00006 -0.00009 -0.00015 1.99868 A4 1.92089 -0.00029 -0.00014 -0.00025 -0.00039 1.92050 A5 1.89222 0.00021 0.00000 0.00021 0.00021 1.89243 A6 1.94193 0.00053 0.00007 0.00122 0.00129 1.94322 A7 1.88570 0.00008 -0.00004 0.00029 0.00026 1.88596 A8 1.96270 0.00003 0.00033 -0.00090 -0.00056 1.96213 A9 1.85719 -0.00056 -0.00025 -0.00057 -0.00082 1.85637 A10 1.87751 -0.00006 -0.00018 0.00011 -0.00007 1.87744 A11 1.89303 0.00008 -0.00009 0.00099 0.00089 1.89392 A12 1.95726 -0.00002 -0.00006 0.00019 0.00014 1.95740 A13 1.91518 -0.00001 0.00007 -0.00067 -0.00060 1.91458 A14 1.95546 0.00000 0.00004 -0.00017 -0.00013 1.95533 A15 1.86462 0.00001 0.00022 -0.00043 -0.00021 1.86441 A16 1.93212 -0.00002 -0.00007 0.00033 0.00026 1.93238 A17 1.87059 0.00009 0.00021 -0.00047 -0.00026 1.87034 A18 1.94634 -0.00003 -0.00016 0.00033 0.00017 1.94651 A19 1.90685 -0.00005 0.00011 -0.00069 -0.00058 1.90627 A20 1.86977 0.00001 -0.00006 0.00020 0.00014 1.86991 A21 1.93858 0.00000 -0.00003 0.00028 0.00025 1.93883 A22 2.12674 0.00003 -0.00012 0.00049 0.00037 2.12711 A23 2.06609 0.00000 0.00001 -0.00011 -0.00010 2.06600 A24 2.09027 -0.00002 0.00010 -0.00038 -0.00028 2.08999 A25 2.00638 -0.00022 -0.00004 -0.00045 -0.00050 2.00588 A26 2.04985 -0.00072 -0.00007 -0.00131 -0.00138 2.04847 A27 1.87902 0.00012 0.00009 -0.00026 -0.00017 1.87884 A28 1.88183 -0.00003 -0.00007 0.00020 0.00013 1.88196 A29 1.94622 -0.00001 -0.00006 0.00036 0.00030 1.94652 A30 2.16142 0.00005 0.00003 0.00009 0.00012 2.16154 A31 2.17555 -0.00003 0.00003 -0.00045 -0.00042 2.17513 A32 2.01632 -0.00018 0.00001 -0.00025 -0.00024 2.01608 A33 1.92579 -0.00003 0.00000 -0.00017 -0.00017 1.92562 A34 1.92454 -0.00001 0.00001 -0.00015 -0.00014 1.92440 A35 1.83781 -0.00009 -0.00011 0.00016 0.00005 1.83786 A36 1.90488 0.00004 0.00003 0.00010 0.00013 1.90501 A37 1.93561 0.00005 0.00003 0.00006 0.00010 1.93571 A38 1.93471 0.00003 0.00003 -0.00001 0.00002 1.93473 A39 1.88495 -0.00006 0.00008 -0.00056 -0.00047 1.88447 A40 1.96821 -0.00016 -0.00015 -0.00018 -0.00034 1.96787 A41 1.93072 0.00011 -0.00030 -0.00078 -0.00108 1.92964 A42 1.83432 0.00028 -0.00001 0.00129 0.00127 1.83559 A43 1.86014 -0.00012 -0.00005 -0.00105 -0.00111 1.85903 A44 1.97727 -0.00004 0.00045 0.00125 0.00170 1.97896 A45 1.89156 -0.00021 -0.00016 0.00056 0.00040 1.89196 A46 1.92440 -0.00001 -0.00008 0.00256 0.00247 1.92687 A47 1.96277 -0.00005 0.00056 -0.00768 -0.00711 1.95566 A48 1.90367 0.00008 -0.00022 0.00073 0.00051 1.90418 A49 1.85123 -0.00006 -0.00027 0.00284 0.00257 1.85380 A50 1.92772 0.00024 0.00013 0.00116 0.00130 1.92902 A51 1.93009 0.00011 -0.00003 0.00005 0.00001 1.93010 A52 1.87383 0.00003 0.00016 -0.00065 -0.00049 1.87333 A53 1.98091 -0.00042 0.00026 -0.00353 -0.00327 1.97764 A54 1.90395 -0.00012 -0.00002 0.00033 0.00032 1.90427 A55 1.93960 0.00030 -0.00021 0.00217 0.00196 1.94156 A56 1.83035 0.00009 -0.00017 0.00174 0.00157 1.83192 A57 1.91061 0.00004 -0.00018 -0.00156 -0.00174 1.90887 A58 1.86718 0.00000 0.00020 -0.00003 0.00017 1.86735 A59 1.98793 0.00020 -0.00032 0.00212 0.00180 1.98973 A60 1.85364 -0.00001 0.00006 -0.00047 -0.00042 1.85323 A61 1.99851 -0.00044 -0.00006 -0.00059 -0.00064 1.99787 A62 1.83459 0.00023 0.00038 0.00050 0.00088 1.83546 A63 1.89254 0.00040 0.00017 -0.00077 -0.00060 1.89195 A64 1.92039 -0.00044 -0.00036 0.00098 0.00062 1.92101 A65 1.91400 0.00003 0.00001 0.00018 0.00019 1.91418 A66 1.89880 0.00014 0.00002 -0.00012 -0.00010 1.89870 A67 1.90970 -0.00005 0.00005 0.00094 0.00099 1.91069 A68 1.92796 -0.00007 0.00011 -0.00121 -0.00109 1.92687 A69 1.99277 -0.00013 -0.00034 0.00173 0.00138 1.99415 A70 2.12399 -0.00005 -0.00064 0.00138 0.00074 2.12473 A71 1.90116 -0.00018 -0.00027 0.00131 0.00104 1.90220 A72 1.91057 -0.00018 0.00009 -0.00053 -0.00044 1.91013 A73 2.04150 0.00052 0.00038 0.00156 0.00196 2.04346 A74 2.09615 -0.00054 -0.00018 -0.00153 -0.00170 2.09445 A75 2.14510 0.00002 -0.00012 -0.00028 -0.00037 2.14473 A76 1.96373 0.00052 0.00050 0.00086 0.00136 1.96509 A77 1.87457 -0.00004 -0.00031 0.00095 0.00063 1.87521 A78 1.93694 0.00006 0.00012 -0.00011 0.00001 1.93696 A79 1.95695 -0.00028 -0.00055 0.00114 0.00059 1.95753 A80 1.91439 0.00003 0.00018 -0.00002 0.00016 1.91455 A81 1.85642 0.00021 0.00015 -0.00013 0.00003 1.85645 A82 1.92195 0.00002 0.00041 -0.00177 -0.00136 1.92058 A83 1.93351 0.00003 -0.00001 -0.00025 -0.00026 1.93325 A84 1.97531 0.00006 -0.00009 -0.00007 -0.00015 1.97515 A85 1.85040 -0.00042 -0.00005 -0.00002 -0.00007 1.85033 A86 1.83215 -0.00004 -0.00033 0.00081 0.00048 1.83263 A87 1.93385 0.00005 0.00006 -0.00066 -0.00060 1.93325 A88 1.94058 0.00034 0.00043 0.00015 0.00058 1.94116 A89 1.91832 0.00012 -0.00014 -0.00166 -0.00181 1.91651 A90 1.87270 -0.00005 0.00006 0.00026 0.00032 1.87302 A91 1.96108 -0.00011 0.00025 -0.00112 -0.00087 1.96021 A92 1.88858 -0.00013 0.00010 0.00018 0.00028 1.88886 A93 1.88521 0.00002 -0.00020 0.00056 0.00036 1.88557 A94 1.93691 0.00015 -0.00007 0.00179 0.00171 1.93863 A95 1.93548 -0.00025 -0.00012 -0.00235 -0.00247 1.93301 A96 1.87899 0.00001 -0.00014 0.00068 0.00054 1.87953 A97 1.84488 0.00013 -0.00004 0.00104 0.00100 1.84587 A98 1.88870 -0.00002 0.00005 -0.00031 -0.00026 1.88844 A99 1.96893 0.00021 0.00017 0.00052 0.00069 1.96963 A100 1.94515 -0.00009 0.00006 0.00040 0.00046 1.94561 A101 1.88684 -0.00011 -0.00015 0.00271 0.00257 1.88940 A102 1.92936 0.00021 0.00061 -0.00317 -0.00256 1.92680 A103 1.92472 -0.00013 -0.00042 0.00056 0.00013 1.92486 A104 1.91957 0.00004 0.00011 0.00033 0.00043 1.92000 A105 1.88098 0.00011 -0.00018 0.00113 0.00095 1.88193 A106 1.92145 -0.00012 0.00001 -0.00138 -0.00136 1.92009 A107 1.99268 -0.00034 0.00017 -0.00033 -0.00016 1.99252 A108 2.06921 0.00057 0.00036 -0.00171 -0.00135 2.06786 A109 1.86803 0.00063 0.00001 0.00189 0.00191 1.86994 A110 1.84741 0.00070 0.00013 0.00219 0.00232 1.84973 A111 1.97592 0.00001 0.00033 -0.00072 -0.00039 1.97553 A112 2.14747 -0.00028 -0.00044 0.00149 0.00105 2.14853 A113 2.15832 0.00026 -0.00007 -0.00024 -0.00031 2.15801 A114 2.02073 0.00064 -0.00013 0.00085 0.00073 2.02145 A115 1.83564 -0.00015 -0.00009 0.00000 -0.00009 1.83555 A116 1.92264 0.00012 0.00002 0.00010 0.00012 1.92276 A117 1.92186 -0.00001 -0.00005 -0.00019 -0.00024 1.92162 A118 1.93693 0.00005 0.00006 0.00003 0.00008 1.93701 A119 1.93561 0.00006 0.00005 0.00021 0.00026 1.93587 A120 1.91026 -0.00006 0.00001 -0.00014 -0.00013 1.91013 A121 1.88505 -0.00010 -0.00018 0.00023 0.00005 1.88510 A122 1.97841 -0.00012 0.00015 -0.00083 -0.00068 1.97773 A123 1.90401 0.00050 0.00003 0.00025 0.00028 1.90428 A124 1.84545 0.00007 0.00025 -0.00145 -0.00120 1.84424 A125 1.88475 -0.00016 0.00033 -0.00213 -0.00180 1.88296 A126 1.96165 -0.00021 -0.00054 0.00365 0.00311 1.96476 A127 1.93503 -0.00008 -0.00017 0.00042 0.00025 1.93528 A128 1.90763 0.00004 0.00008 -0.00011 -0.00004 1.90759 A129 1.95629 -0.00010 0.00019 -0.00124 -0.00105 1.95524 A130 1.88774 0.00009 -0.00005 0.00051 0.00046 1.88819 A131 1.88217 0.00024 0.00007 0.00115 0.00122 1.88339 A132 1.89325 -0.00019 -0.00013 -0.00068 -0.00081 1.89245 A133 1.94260 -0.00006 0.00000 -0.00112 -0.00113 1.94146 A134 1.89810 0.00013 -0.00003 0.00036 0.00034 1.89843 A135 1.89224 -0.00032 -0.00008 0.00026 0.00018 1.89241 A136 1.90696 -0.00004 0.00006 0.00024 0.00030 1.90726 A137 1.90878 0.00035 -0.00002 0.00109 0.00107 1.90985 A138 1.91502 -0.00007 0.00008 -0.00084 -0.00077 1.91425 A139 1.92474 0.00003 0.00011 -0.00156 -0.00146 1.92328 A140 1.86195 0.00006 -0.00003 0.00006 0.00003 1.86198 A141 1.94916 -0.00016 0.00015 -0.00116 -0.00101 1.94816 A142 1.85671 -0.00011 -0.00019 -0.00050 -0.00070 1.85602 A143 2.02226 0.00013 -0.00004 0.00248 0.00244 2.02470 A144 1.83744 0.00005 -0.00002 0.00067 0.00065 1.83809 A145 1.87131 0.00008 -0.00015 0.00099 0.00084 1.87215 A146 1.96579 0.00012 0.00074 -0.00161 -0.00086 1.96493 A147 1.89871 0.00002 0.00001 -0.00027 -0.00026 1.89844 A148 1.87157 -0.00010 -0.00017 -0.00097 -0.00115 1.87042 A149 1.92234 -0.00001 -0.00022 0.00073 0.00051 1.92286 A150 1.93298 -0.00010 -0.00022 0.00116 0.00094 1.93391 A151 2.01385 -0.00013 0.00001 -0.00030 -0.00029 2.01356 A152 1.85799 0.00004 0.00000 -0.00002 -0.00002 1.85797 A153 1.85491 0.00001 -0.00002 -0.00027 -0.00029 1.85462 A154 1.88702 0.00029 -0.00015 0.00075 0.00060 1.88763 A155 1.91634 0.00034 0.00017 -0.00041 -0.00024 1.91610 A156 2.19631 0.00027 -0.00019 0.00184 0.00166 2.19797 A157 2.17008 -0.00060 0.00010 -0.00135 -0.00125 2.16884 A158 2.01496 0.00015 0.00002 0.00005 0.00007 2.01503 A159 1.92702 -0.00004 -0.00001 0.00004 0.00003 1.92705 A160 1.84326 -0.00011 -0.00014 0.00023 0.00009 1.84335 A161 1.92763 0.00004 -0.00006 0.00025 0.00019 1.92782 A162 1.93284 0.00003 0.00006 -0.00023 -0.00018 1.93266 A163 1.90226 0.00005 0.00006 -0.00004 0.00002 1.90228 A164 1.93061 0.00003 0.00008 -0.00024 -0.00015 1.93045 D1 -0.01930 0.00006 0.00034 0.00023 0.00057 -0.01872 D2 3.10867 -0.00002 0.00008 0.00005 0.00013 3.10880 D3 3.10610 0.00009 0.00071 -0.00176 -0.00105 3.10505 D4 -0.04912 0.00002 0.00044 -0.00194 -0.00150 -0.05062 D5 -0.33786 0.00009 0.00024 -0.00256 -0.00232 -0.34018 D6 2.81881 0.00005 -0.00010 -0.00071 -0.00081 2.81800 D7 3.11172 0.00004 -0.00105 0.00671 0.00566 3.11738 D8 -0.03005 -0.00001 -0.00130 0.00647 0.00517 -0.02489 D9 -0.04474 0.00008 -0.00071 0.00488 0.00417 -0.04057 D10 3.09667 0.00003 -0.00097 0.00464 0.00367 3.10035 D11 0.92493 0.00004 -0.00042 0.00087 0.00045 0.92538 D12 -1.14549 0.00003 -0.00036 0.00107 0.00071 -1.14478 D13 3.08270 -0.00001 -0.00053 0.00086 0.00032 3.08302 D14 -1.13414 -0.00002 -0.00030 0.00053 0.00024 -1.13390 D15 3.07862 -0.00002 -0.00023 0.00073 0.00050 3.07912 D16 1.02362 -0.00007 -0.00041 0.00052 0.00011 1.02373 D17 3.11251 0.00024 -0.00004 0.00041 0.00037 3.11288 D18 1.04209 0.00024 0.00002 0.00061 0.00063 1.04272 D19 -1.01291 0.00019 -0.00015 0.00040 0.00024 -1.01266 D20 0.91835 -0.00008 -0.00021 0.00216 0.00195 0.92030 D21 -1.16300 0.00011 -0.00002 0.00217 0.00215 -1.16085 D22 3.00875 0.00035 -0.00026 0.00339 0.00313 3.01188 D23 -2.77800 0.00008 -0.00025 0.00070 0.00044 -2.77756 D24 -0.61394 0.00012 -0.00014 0.00063 0.00049 -0.61345 D25 1.44736 -0.00012 -0.00015 0.00013 -0.00002 1.44734 D26 0.78146 -0.00004 0.00075 -0.00282 -0.00207 0.77940 D27 2.85954 -0.00006 0.00097 -0.00374 -0.00277 2.85676 D28 -1.29850 -0.00003 0.00097 -0.00350 -0.00253 -1.30103 D29 2.83760 0.00002 0.00058 -0.00194 -0.00137 2.83623 D30 -1.36752 0.00000 0.00079 -0.00287 -0.00207 -1.36959 D31 0.75763 0.00003 0.00080 -0.00263 -0.00183 0.75581 D32 -1.37740 0.00002 0.00092 -0.00302 -0.00210 -1.37950 D33 0.70068 0.00000 0.00114 -0.00395 -0.00281 0.69786 D34 2.82582 0.00004 0.00114 -0.00371 -0.00256 2.82326 D35 -0.76497 0.00011 -0.00084 0.00780 0.00695 -0.75802 D36 1.34848 0.00002 -0.00109 0.00795 0.00687 1.35534 D37 -2.83681 0.00001 -0.00084 0.00675 0.00592 -2.83089 D38 -0.23128 -0.00008 -0.00081 0.00231 0.00150 -0.22978 D39 2.92412 0.00000 -0.00054 0.00249 0.00195 2.92608 D40 -2.28732 -0.00014 -0.00109 0.00310 0.00201 -2.28530 D41 0.86809 -0.00006 -0.00082 0.00328 0.00247 0.87055 D42 1.89432 -0.00011 -0.00108 0.00303 0.00195 1.89627 D43 -1.23346 -0.00004 -0.00081 0.00322 0.00241 -1.23106 D44 -1.21628 -0.00004 0.00073 -0.00585 -0.00512 -1.22140 D45 2.95026 0.00000 0.00095 -0.00658 -0.00564 2.94462 D46 0.86903 0.00005 0.00087 -0.00603 -0.00516 0.86386 D47 2.34205 0.00054 -0.00046 0.02615 0.02569 2.36774 D48 -1.86631 0.00069 -0.00054 0.02612 0.02557 -1.84074 D49 0.25773 0.00034 -0.00063 0.02536 0.02474 0.28247 D50 -3.13385 -0.00001 -0.00004 -0.00027 -0.00031 -3.13416 D51 0.00792 0.00004 0.00021 -0.00003 0.00019 0.00811 D52 -1.06551 -0.00001 -0.00003 0.00016 0.00012 -1.06539 D53 1.04010 0.00002 0.00001 0.00007 0.00008 1.04018 D54 3.12802 0.00000 -0.00001 0.00007 0.00007 3.12809 D55 -2.76208 -0.00006 -0.00106 -0.00134 -0.00240 -2.76447 D56 1.43271 0.00016 -0.00074 -0.00200 -0.00274 1.42996 D57 -0.67506 0.00020 -0.00092 -0.00103 -0.00195 -0.67701 D58 1.50203 -0.00027 -0.00101 -0.00246 -0.00346 1.49856 D59 -0.58637 -0.00005 -0.00069 -0.00313 -0.00381 -0.59018 D60 -2.69414 -0.00002 -0.00087 -0.00215 -0.00302 -2.69716 D61 -0.73255 -0.00018 -0.00124 -0.00335 -0.00459 -0.73714 D62 -2.82095 0.00004 -0.00092 -0.00402 -0.00494 -2.82589 D63 1.35447 0.00008 -0.00110 -0.00304 -0.00414 1.35033 D64 -0.54147 0.00008 0.00039 0.00421 0.00461 -0.53686 D65 -2.59066 0.00007 0.00038 0.00419 0.00458 -2.58608 D66 1.66850 0.00006 0.00022 0.00404 0.00427 1.67276 D67 2.33634 0.00019 -0.00063 0.01611 0.01548 2.35182 D68 -0.83609 0.00026 0.00454 0.00721 0.01176 -0.82434 D69 -1.90198 0.00011 -0.00072 0.01443 0.01371 -1.88827 D70 1.20877 0.00017 0.00446 0.00553 0.00999 1.21876 D71 0.10671 0.00036 -0.00053 0.01600 0.01547 0.12218 D72 -3.06572 0.00042 0.00464 0.00710 0.01175 -3.05397 D73 1.52723 0.00002 -0.00151 0.01175 0.01024 1.53747 D74 -0.54814 0.00009 -0.00157 0.01172 0.01015 -0.53799 D75 -2.56249 0.00018 -0.00161 0.01196 0.01035 -2.55215 D76 -0.55527 0.00006 -0.00110 0.00902 0.00792 -0.54735 D77 -2.63064 0.00012 -0.00116 0.00898 0.00782 -2.62282 D78 1.63819 0.00022 -0.00120 0.00922 0.00802 1.64622 D79 -2.71513 -0.00021 -0.00161 0.01113 0.00952 -2.70561 D80 1.49269 -0.00015 -0.00167 0.01109 0.00942 1.50211 D81 -0.52166 -0.00005 -0.00171 0.01133 0.00962 -0.51204 D82 1.16113 -0.00019 0.00054 -0.00761 -0.00707 1.15406 D83 -0.91400 0.00002 0.00092 -0.01028 -0.00936 -0.92335 D84 -2.94203 -0.00009 0.00130 -0.01480 -0.01351 -2.95554 D85 1.80887 0.00052 -0.00148 0.02247 0.02098 1.82986 D86 -2.40958 0.00021 -0.00154 0.02070 0.01916 -2.39042 D87 -0.34914 0.00039 -0.00189 0.02382 0.02194 -0.32720 D88 -0.51973 -0.00015 0.00068 -0.00767 -0.00698 -0.52671 D89 1.48174 -0.00014 0.00077 -0.00902 -0.00825 1.47348 D90 -2.78225 0.00026 0.00118 -0.00726 -0.00608 -2.78833 D91 1.53729 -0.00013 0.00085 -0.00824 -0.00738 1.52991 D92 -2.74443 -0.00011 0.00093 -0.00959 -0.00865 -2.75309 D93 -0.72524 0.00028 0.00135 -0.00782 -0.00648 -0.73171 D94 -2.73624 0.00009 0.00052 -0.00471 -0.00418 -2.74042 D95 -0.73478 0.00010 0.00061 -0.00606 -0.00545 -0.74023 D96 1.28442 0.00049 0.00102 -0.00430 -0.00328 1.28114 D97 -1.41038 -0.00022 0.00596 -0.04352 -0.03756 -1.44794 D98 0.77801 -0.00016 0.00595 -0.04447 -0.03852 0.73949 D99 2.83287 -0.00009 0.00574 -0.04199 -0.03625 2.79662 D100 -0.96002 -0.00011 0.00017 0.00573 0.00590 -0.95413 D101 1.11097 0.00020 0.00018 0.00530 0.00548 1.11644 D102 -3.07573 0.00018 0.00033 0.00564 0.00597 -3.06976 D103 -2.97017 -0.00013 -0.00001 0.00677 0.00677 -2.96340 D104 -0.89918 0.00018 0.00000 0.00635 0.00635 -0.89283 D105 1.19731 0.00016 0.00015 0.00669 0.00684 1.20415 D106 1.29673 -0.00017 -0.00047 0.00678 0.00631 1.30304 D107 -2.91547 0.00014 -0.00047 0.00636 0.00589 -2.90958 D108 -0.81898 0.00013 -0.00032 0.00670 0.00638 -0.81260 D109 1.37262 0.00000 0.00088 -0.00447 -0.00359 1.36903 D110 -0.84503 0.00016 0.00147 -0.00364 -0.00216 -0.84719 D111 -2.87235 0.00025 0.00119 -0.00307 -0.00188 -2.87423 D112 2.26945 -0.00002 0.00211 -0.01401 -0.01190 2.25755 D113 -1.91180 0.00009 0.00251 -0.01381 -0.01130 -1.92310 D114 0.21707 -0.00001 0.00265 -0.01729 -0.01463 0.20244 D115 -0.02176 0.00051 0.00536 -0.01108 -0.00572 -0.02748 D116 -3.13157 0.00046 0.00003 -0.00189 -0.00186 -3.13343 D117 -2.76152 0.00019 0.00308 0.00180 0.00488 -2.75664 D118 1.41361 -0.00002 0.00236 0.00380 0.00616 1.41977 D119 -0.68124 0.00003 0.00239 0.00459 0.00698 -0.67425 D120 1.42923 0.00014 0.00298 0.00130 0.00428 1.43352 D121 -0.67882 -0.00007 0.00226 0.00330 0.00556 -0.67326 D122 -2.77367 -0.00002 0.00230 0.00409 0.00639 -2.76728 D123 -0.72821 0.00027 0.00277 0.00286 0.00562 -0.72259 D124 -2.83627 0.00005 0.00205 0.00485 0.00690 -2.82936 D125 1.35207 0.00011 0.00208 0.00565 0.00773 1.35980 D126 1.18031 0.00011 -0.00032 -0.00108 -0.00140 1.17891 D127 -0.88823 0.00011 -0.00012 -0.00217 -0.00229 -0.89052 D128 -2.92552 -0.00018 -0.00065 -0.00097 -0.00162 -2.92714 D129 2.42098 0.00022 0.00045 0.01466 0.01511 2.43609 D130 -0.77700 0.00002 -0.00238 0.02468 0.02230 -0.75470 D131 -1.81799 0.00014 -0.00013 0.01634 0.01621 -1.80179 D132 1.26721 -0.00006 -0.00296 0.02636 0.02340 1.29061 D133 0.25516 0.00032 0.00039 0.01529 0.01568 0.27084 D134 -2.94283 0.00011 -0.00244 0.02531 0.02287 -2.91996 D135 1.44578 -0.00005 0.00062 -0.00300 -0.00239 1.44339 D136 -0.60400 0.00007 0.00054 -0.00247 -0.00193 -0.60593 D137 -2.73760 -0.00002 0.00043 -0.00418 -0.00374 -2.74134 D138 -0.60651 -0.00006 0.00110 -0.00382 -0.00272 -0.60923 D139 -2.65629 0.00006 0.00102 -0.00328 -0.00226 -2.65856 D140 1.49330 -0.00003 0.00091 -0.00499 -0.00408 1.48922 D141 -2.73821 -0.00023 0.00065 -0.00395 -0.00330 -2.74150 D142 1.49520 -0.00011 0.00057 -0.00341 -0.00284 1.49236 D143 -0.63840 -0.00019 0.00047 -0.00512 -0.00465 -0.64305 D144 -0.48071 -0.00010 -0.00139 0.00112 -0.00027 -0.48098 D145 -2.59139 -0.00015 -0.00110 0.00093 -0.00018 -2.59157 D146 1.59978 -0.00036 -0.00121 0.00115 -0.00006 1.59972 D147 -2.67417 0.00026 0.00017 0.00024 0.00041 -2.67377 D148 -0.57519 0.00006 0.00015 -0.00044 -0.00028 -0.57548 D149 1.45532 0.00025 0.00005 0.00024 0.00030 1.45561 D150 1.02087 0.00018 0.00087 0.00589 0.00675 1.02762 D151 3.08396 0.00002 0.00077 0.00460 0.00537 3.08933 D152 -1.11849 -0.00002 0.00075 0.00595 0.00671 -1.11178 D153 3.06074 0.00012 0.00092 0.00538 0.00630 3.06704 D154 -1.15936 -0.00005 0.00083 0.00409 0.00492 -1.15444 D155 0.92138 -0.00008 0.00081 0.00544 0.00625 0.92763 D156 -1.12429 0.00023 0.00078 0.00794 0.00872 -1.11557 D157 0.93880 0.00006 0.00068 0.00665 0.00734 0.94614 D158 3.01954 0.00003 0.00066 0.00801 0.00867 3.02821 D159 0.83950 -0.00008 0.00022 -0.00546 -0.00523 0.83427 D160 2.95835 0.00001 0.00007 -0.00787 -0.00780 2.95055 D161 -1.25728 -0.00005 0.00003 -0.00627 -0.00624 -1.26352 D162 -2.45543 -0.00014 -0.00261 -0.00705 -0.00966 -2.46508 D163 -0.37316 -0.00012 -0.00234 -0.00547 -0.00781 -0.38097 D164 1.69697 -0.00003 -0.00249 -0.00472 -0.00722 1.68975 D165 1.77057 0.00001 -0.00239 -0.00635 -0.00874 1.76183 D166 -2.43034 0.00003 -0.00213 -0.00477 -0.00690 -2.43725 D167 -0.36022 0.00012 -0.00228 -0.00402 -0.00631 -0.36652 D168 -0.38982 0.00000 -0.00262 -0.00700 -0.00962 -0.39944 D169 1.69245 0.00002 -0.00236 -0.00542 -0.00778 1.68467 D170 -2.52061 0.00011 -0.00251 -0.00467 -0.00718 -2.52779 D171 3.12479 -0.00002 0.00330 -0.01932 -0.01602 3.10877 D172 1.00694 0.00008 0.00337 -0.01742 -0.01404 0.99290 D173 -1.12195 0.00002 0.00314 -0.01769 -0.01456 -1.13651 D174 2.74495 0.00011 0.00233 -0.01162 -0.00929 2.73565 D175 -1.48355 0.00011 0.00244 -0.01309 -0.01065 -1.49420 D176 0.66639 0.00007 0.00266 -0.01290 -0.01023 0.65616 D177 3.11033 -0.00004 -0.00130 0.00528 0.00398 3.11430 D178 0.02553 0.00018 0.00157 -0.00488 -0.00331 0.02222 D179 3.11936 0.00002 -0.00058 0.00394 0.00336 3.12272 D180 -1.07552 0.00005 -0.00055 0.00403 0.00347 -1.07205 D181 1.03302 0.00004 -0.00056 0.00379 0.00323 1.03625 D182 -2.55690 0.00001 0.00006 -0.00052 -0.00046 -2.55736 D183 1.61107 -0.00013 -0.00064 0.00137 0.00073 1.61180 D184 -0.49363 0.00006 -0.00014 0.00013 0.00000 -0.49364 D185 1.68764 0.00006 -0.00022 0.00160 0.00139 1.68902 D186 -0.42758 -0.00008 -0.00092 0.00349 0.00257 -0.42500 D187 -2.53228 0.00011 -0.00041 0.00226 0.00185 -2.53044 D188 -0.51247 0.00003 0.00037 -0.00279 -0.00242 -0.51489 D189 -2.62768 -0.00010 -0.00033 -0.00090 -0.00123 -2.62891 D190 1.55080 0.00009 0.00017 -0.00213 -0.00196 1.54884 D191 -0.68946 0.00004 0.00107 -0.00540 -0.00433 -0.69379 D192 -2.75122 0.00018 0.00105 -0.00429 -0.00325 -2.75447 D193 1.47965 0.00044 0.00079 -0.00279 -0.00200 1.47765 D194 -1.38183 -0.00011 -0.00258 0.00559 0.00301 -1.37882 D195 1.72846 -0.00001 0.00135 0.00834 0.00969 1.73815 D196 0.66279 -0.00005 -0.00259 0.00482 0.00222 0.66501 D197 -2.51011 0.00005 0.00134 0.00756 0.00890 -2.50120 D198 2.69163 -0.00018 -0.00240 0.00380 0.00140 2.69303 D199 -0.48126 -0.00008 0.00154 0.00654 0.00808 -0.47318 D200 1.71147 -0.00007 -0.00084 0.00805 0.00721 1.71867 D201 -0.39022 -0.00007 -0.00090 0.00822 0.00733 -0.38289 D202 -2.47159 0.00012 -0.00093 0.00888 0.00795 -2.46364 D203 -0.36787 -0.00016 -0.00073 0.00724 0.00651 -0.36136 D204 -2.46956 -0.00016 -0.00078 0.00741 0.00663 -2.46293 D205 1.73226 0.00004 -0.00081 0.00807 0.00726 1.73952 D206 -2.46742 0.00011 -0.00074 0.00896 0.00822 -2.45920 D207 1.71408 0.00011 -0.00079 0.00913 0.00834 1.72242 D208 -0.36729 0.00030 -0.00083 0.00979 0.00897 -0.35832 D209 1.12695 0.00019 -0.00015 -0.00012 -0.00028 1.12667 D210 -0.98146 0.00021 0.00003 -0.00087 -0.00084 -0.98230 D211 -3.01850 -0.00002 0.00005 -0.00214 -0.00209 -3.02060 D212 0.60078 -0.00010 -0.00131 0.00119 -0.00011 0.60066 D213 2.73545 -0.00010 -0.00135 0.00171 0.00036 2.73582 D214 -1.50711 0.00003 -0.00144 0.00257 0.00113 -1.50598 D215 -0.69071 -0.00011 0.00061 -0.00868 -0.00807 -0.69878 D216 1.31862 -0.00019 0.00042 -0.01002 -0.00960 1.30902 D217 -2.96568 -0.00018 0.00045 -0.00978 -0.00933 -2.97500 D218 1.40574 -0.00001 0.00062 -0.00878 -0.00817 1.39757 D219 -2.86811 -0.00009 0.00042 -0.01013 -0.00971 -2.87782 D220 -0.86922 -0.00008 0.00045 -0.00988 -0.00943 -0.87865 D221 -2.78105 0.00009 0.00073 -0.00900 -0.00827 -2.78932 D222 -0.77172 0.00001 0.00054 -0.01035 -0.00981 -0.78153 D223 1.22716 0.00003 0.00057 -0.01010 -0.00953 1.21763 D224 -2.82463 -0.00005 -0.00340 0.02298 0.01959 -2.80504 D225 -0.70358 -0.00011 -0.00346 0.02243 0.01896 -0.68461 D226 1.38787 0.00001 -0.00336 0.02288 0.01952 1.40739 D227 -0.94803 0.00012 0.00005 0.00381 0.00386 -0.94417 D228 1.10651 0.00023 0.00018 0.00350 0.00368 1.11018 D229 -3.07873 0.00009 -0.00032 0.00446 0.00413 -3.07460 D230 -2.96067 0.00009 0.00014 0.00479 0.00493 -2.95573 D231 -0.90613 0.00020 0.00027 0.00448 0.00475 -0.90138 D232 1.19182 0.00006 -0.00024 0.00544 0.00520 1.19702 D233 1.28746 0.00004 0.00032 0.00288 0.00321 1.29067 D234 -2.94119 0.00015 0.00045 0.00257 0.00302 -2.93816 D235 -0.84324 0.00001 -0.00005 0.00353 0.00348 -0.83976 D236 1.16045 0.00003 -0.00097 0.00059 -0.00038 1.16007 D237 -1.06294 0.00002 -0.00123 0.00170 0.00047 -1.06247 D238 -3.10877 0.00006 -0.00095 0.00048 -0.00047 -3.10924 D239 3.08606 0.00011 0.00195 0.00141 0.00336 3.08942 D240 -0.02480 0.00000 -0.00191 -0.00135 -0.00325 -0.02805 D241 1.04031 0.00005 -0.00001 0.00107 0.00105 1.04136 D242 3.13050 0.00000 -0.00003 0.00094 0.00091 3.13141 D243 -1.06483 -0.00001 -0.00005 0.00093 0.00089 -1.06395 Item Value Threshold Converged? Maximum Force 0.001091 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.200061 0.001800 NO RMS Displacement 0.033823 0.001200 NO Predicted change in Energy=-7.393248D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:34:16 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.390559 -0.204006 -0.761250 2 6 0 5.554323 0.748277 0.427099 3 6 0 5.803312 2.051226 -0.325887 4 6 0 7.335095 2.257847 -0.408338 5 6 0 8.024701 0.977464 -0.789350 6 1 0 5.350519 2.871177 0.239472 7 1 0 7.519303 3.013783 -1.186148 8 1 0 9.066945 0.995432 -1.084248 9 1 0 6.087029 0.760726 1.386456 10 8 0 6.082082 -0.350268 -0.367580 11 8 0 4.205251 0.505712 0.577699 12 8 0 5.197920 2.052360 -1.604902 13 1 0 5.366577 1.186400 -2.011336 14 8 0 7.877055 2.670333 0.848251 15 1 0 7.576346 3.578534 1.018203 16 6 0 8.057533 -1.474573 -1.182875 17 8 0 7.238500 -2.532707 -1.041296 18 8 0 9.194180 -1.534323 -1.599636 19 6 0 7.799059 -3.805048 -1.414682 20 1 0 8.078682 -3.801412 -2.471064 21 1 0 8.683453 -4.020742 -0.810604 22 1 0 7.011901 -4.533205 -1.223454 23 6 0 2.603983 0.215981 2.363705 24 6 0 1.433303 -0.259566 0.318696 25 6 0 2.287775 -1.515927 -0.037769 26 6 0 3.387726 -1.746516 1.027636 27 6 0 3.808442 -0.396274 1.625794 28 1 0 2.548734 -0.241042 3.358178 29 1 0 2.760516 -1.324640 -1.004426 30 1 0 2.925865 -2.315189 1.848841 31 1 0 4.635696 -0.531570 2.327835 32 1 0 1.915604 0.622038 -0.118079 33 8 0 1.355295 -0.095638 1.738484 34 8 0 0.149815 -0.320515 -0.240045 35 8 0 1.507655 -2.689918 -0.236109 36 1 0 1.316504 -3.091674 0.626780 37 8 0 4.455154 -2.543923 0.583440 38 1 0 5.053045 -2.007160 0.029521 39 6 0 2.816351 1.725564 2.586657 40 8 0 1.790258 2.527355 2.318090 41 8 0 3.870484 2.130716 3.023756 42 6 0 -2.071986 0.454556 0.276127 43 6 0 -3.617551 -0.998412 -0.821912 44 6 0 -3.092682 -2.036612 0.195574 45 6 0 -1.563205 -2.039569 0.190841 46 6 0 -1.003500 -0.619768 0.553458 47 1 0 -2.757388 0.466381 1.134206 48 1 0 -3.439272 -3.024855 -0.137196 49 1 0 -1.227294 -2.749740 0.963860 50 1 0 -0.754698 -0.576733 1.611986 51 1 0 -3.630639 -1.417423 -1.831404 52 8 0 -2.797598 0.157342 -0.914240 53 8 0 -4.920741 -0.666841 -0.401757 54 8 0 -3.527206 -1.762253 1.517606 55 1 0 -4.484758 -1.589376 1.474956 56 8 0 -1.186264 -2.462681 -1.095252 57 1 0 -0.208617 -2.436478 -1.111632 58 6 0 -1.473294 1.849052 0.186846 59 8 0 -2.008809 2.589480 -0.785432 60 8 0 -0.630716 2.260658 0.960598 61 6 0 -1.505715 3.938168 -0.898507 62 1 0 -2.038122 4.370955 -1.744246 63 1 0 -1.710484 4.494520 0.018660 64 1 0 -0.429468 3.923057 -1.081799 65 6 0 -7.292095 -0.490683 -0.824431 66 6 0 -6.974685 1.437056 0.592716 67 6 0 -5.893977 2.067521 -0.330135 68 6 0 -5.767124 1.290986 -1.649573 69 6 0 -5.865649 -0.213998 -1.388551 70 1 0 -7.946766 -0.736759 -1.665886 71 1 0 -4.928583 2.051994 0.194152 72 1 0 -6.640410 1.556573 -2.256180 73 1 0 -5.708544 -0.780629 -2.313490 74 1 0 -6.515961 0.790984 1.344430 75 8 0 -7.874597 0.633133 -0.205020 76 8 0 -7.713391 2.393795 1.250831 77 1 0 -7.796480 3.147997 0.638623 78 8 0 -6.268100 3.414395 -0.606957 79 1 0 -5.773807 3.676301 -1.401907 80 8 0 -4.646479 1.718437 -2.400480 81 1 0 -3.837193 1.473175 -1.907135 82 6 0 -7.237299 -1.712416 0.103216 83 8 0 -7.221837 -2.843567 -0.631836 84 8 0 -7.187216 -1.684634 1.311446 85 1 0 1.008001 2.038529 1.976989 86 6 0 -7.103103 -4.066987 0.117748 87 1 0 -7.938258 -4.169547 0.814383 88 1 0 -7.117426 -4.866920 -0.622151 89 1 0 -6.166005 -4.080577 0.681137 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1245274 0.0232459 0.0213473 Leave Link 202 at Thu Mar 27 06:34:16 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7760.1546614198 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:34:16 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 716 716 716 722 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:34:19 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:34:19 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= -0.000102 0.000488 0.001485 Rot= 1.000000 0.000013 0.000137 -0.000077 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.87796041020 Leave Link 401 at Thu Mar 27 06:34:24 2014, MaxMem= 1048576000 cpu: 43.7 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.97798347528 DIIS: error= 7.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97798347528 IErMin= 1 ErrMin= 7.13D-04 ErrMax= 7.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-03 BMatP= 2.09D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.414 Goal= None Shift= 0.000 RMSDP=9.54D-05 MaxDP=6.04D-03 OVMax= 6.93D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 9.54D-05 CP: 1.00D+00 E= -2856.98171380419 Delta-E= -0.003730328915 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.98171380419 IErMin= 2 ErrMin= 1.41D-04 ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-05 BMatP= 2.09D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: -0.491D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.490D-01 0.105D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.09D-05 MaxDP=1.63D-03 DE=-3.73D-03 OVMax= 3.27D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.02D-05 CP: 1.00D+00 1.06D+00 E= -2856.98168484647 Delta-E= 0.000028957718 Rises=F Damp=F DIIS: error= 2.49D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.98171380419 IErMin= 2 ErrMin= 1.41D-04 ErrMax= 2.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-04 BMatP= 4.81D-05 IDIUse=3 WtCom= 3.88D-01 WtEn= 6.12D-01 Coeff-Com: -0.486D-01 0.672D+00 0.376D+00 Coeff-En: 0.000D+00 0.614D+00 0.386D+00 Coeff: -0.189D-01 0.636D+00 0.382D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=1.30D-03 DE= 2.90D-05 OVMax= 2.69D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 5.75D-06 CP: 1.00D+00 1.08D+00 4.15D-01 E= -2856.98176888569 Delta-E= -0.000084039213 Rises=F Damp=F DIIS: error= 8.82D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.98176888569 IErMin= 4 ErrMin= 8.82D-05 ErrMax= 8.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-06 BMatP= 4.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-01 0.240D+00 0.225D+00 0.555D+00 Coeff: -0.206D-01 0.240D+00 0.225D+00 0.555D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=4.29D-04 DE=-8.40D-05 OVMax= 7.45D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.98166721723 Delta-E= 0.000101668458 Rises=F Damp=F DIIS: error= 7.73D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98166721723 IErMin= 1 ErrMin= 7.73D-05 ErrMax= 7.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-06 BMatP= 8.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=4.29D-04 DE= 1.02D-04 OVMax= 7.49D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.46D-05 CP: 1.00D+00 E= -2856.98167097737 Delta-E= -0.000003760137 Rises=F Damp=F DIIS: error= 9.22D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.98167097737 IErMin= 1 ErrMin= 7.73D-05 ErrMax= 9.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-06 BMatP= 8.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.400D+00 0.600D+00 Coeff: 0.400D+00 0.600D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.23D-06 MaxDP=6.62D-04 DE=-3.76D-06 OVMax= 1.09D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.21D-06 CP: 1.00D+00 9.84D-01 E= -2856.98167141545 Delta-E= -0.000000438087 Rises=F Damp=F DIIS: error= 9.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.98167141545 IErMin= 1 ErrMin= 7.73D-05 ErrMax= 9.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-06 BMatP= 5.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.996D-02 0.482D+00 0.508D+00 Coeff: 0.996D-02 0.482D+00 0.508D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.21D-06 MaxDP=3.71D-04 DE=-4.38D-07 OVMax= 6.25D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.22D-07 CP: 1.00D+00 1.00D+00 5.13D-01 E= -2856.98167479758 Delta-E= -0.000003382122 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.98167479758 IErMin= 4 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 4.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-02 0.293D+00 0.327D+00 0.386D+00 Coeff: -0.533D-02 0.293D+00 0.327D+00 0.386D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.45D-07 MaxDP=4.10D-05 DE=-3.38D-06 OVMax= 7.33D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.00D+00 5.23D-01 4.21D-01 E= -2856.98167492522 Delta-E= -0.000000127649 Rises=F Damp=F DIIS: error= 5.95D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.98167492522 IErMin= 5 ErrMin= 5.95D-07 ErrMax= 5.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 1.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-02 0.131D+00 0.147D+00 0.186D+00 0.539D+00 Coeff: -0.269D-02 0.131D+00 0.147D+00 0.186D+00 0.539D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.46D-08 MaxDP=3.98D-06 DE=-1.28D-07 OVMax= 4.95D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.75D-08 CP: 1.00D+00 1.00D+00 5.24D-01 4.24D-01 8.15D-01 E= -2856.98167492612 Delta-E= -0.000000000895 Rises=F Damp=F DIIS: error= 3.54D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.98167492612 IErMin= 6 ErrMin= 3.54D-07 ErrMax= 3.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.591D-03 0.234D-01 0.268D-01 0.395D-01 0.294D+00 0.617D+00 Coeff: -0.591D-03 0.234D-01 0.268D-01 0.395D-01 0.294D+00 0.617D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=1.77D-06 DE=-8.95D-10 OVMax= 2.37D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 1.00D+00 1.00D+00 5.24D-01 4.27D-01 8.65D-01 CP: 7.82D-01 E= -2856.98167492618 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 2.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.98167492618 IErMin= 7 ErrMin= 2.34D-07 ErrMax= 2.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-11 BMatP= 1.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.663D-04-0.529D-03-0.281D-03 0.343D-02 0.131D+00 0.405D+00 Coeff-Com: 0.462D+00 Coeff: -0.663D-04-0.529D-03-0.281D-03 0.343D-02 0.131D+00 0.405D+00 Coeff: 0.462D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=8.18D-09 MaxDP=1.10D-06 DE=-5.64D-11 OVMax= 1.30D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.43D-09 CP: 1.00D+00 1.00D+00 5.24D-01 4.29D-01 8.72D-01 CP: 8.07D-01 5.94D-01 E= -2856.98167492602 Delta-E= 0.000000000156 Rises=F Damp=F DIIS: error= 6.10D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.98167492618 IErMin= 8 ErrMin= 6.10D-08 ErrMax= 6.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-12 BMatP= 5.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.346D-04-0.326D-02-0.357D-02-0.311D-02 0.364D-01 0.148D+00 Coeff-Com: 0.267D+00 0.559D+00 Coeff: 0.346D-04-0.326D-02-0.357D-02-0.311D-02 0.364D-01 0.148D+00 Coeff: 0.267D+00 0.559D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.51D-09 MaxDP=2.63D-07 DE= 1.56D-10 OVMax= 3.32D-07 SCF Done: E(RB3LYP) = -2856.98167493 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0086 KE= 2.832536464758D+03 PE=-2.221307905862D+04 EE= 8.763406257519D+03 Leave Link 502 at Thu Mar 27 06:37:32 2014, MaxMem= 1048576000 cpu: 1496.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 06:37:33 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 06:37:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 06:38:27 2014, MaxMem= 1048576000 cpu: 429.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.79298377D-01-1.15023099D+00-1.11862486D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000443329 -0.000072944 -0.000056752 2 6 -0.000411389 0.000239209 0.000081761 3 6 -0.000057736 -0.000007076 -0.000007568 4 6 0.000064063 0.000143448 0.000134367 5 6 -0.000083604 -0.000094398 -0.000101813 6 1 -0.000035545 0.000133098 0.000241126 7 1 0.000152421 0.000023054 0.000002800 8 1 0.000131100 -0.000003050 -0.000109550 9 1 0.000191076 0.000140461 -0.000043419 10 8 0.000155648 -0.000296041 -0.000323286 11 8 -0.000054526 0.000262471 0.000191385 12 8 0.000145287 -0.000140062 0.000046668 13 1 -0.000101721 -0.000021841 -0.000107681 14 8 -0.000120395 -0.000054293 -0.000116853 15 1 0.000000982 -0.000057746 -0.000022108 16 6 -0.000189478 0.000275735 0.000238268 17 8 -0.000245392 -0.000058601 0.000047297 18 8 0.000399579 0.000032842 -0.000170595 19 6 0.000051497 0.000055183 0.000008587 20 1 0.000023057 0.000046583 -0.000127324 21 1 0.000111868 -0.000019833 0.000094826 22 1 -0.000175874 -0.000040442 0.000069936 23 6 -0.000181830 -0.000157460 -0.000312212 24 6 -0.000404330 -0.000541618 -0.000132865 25 6 0.000523268 0.000040459 0.000450455 26 6 0.000062677 -0.000053379 -0.000050402 27 6 -0.000065483 -0.000600072 -0.000525172 28 1 -0.000031837 -0.000000526 0.000282854 29 1 0.000300182 0.000048737 -0.000220133 30 1 -0.000188808 0.000035723 0.000318211 31 1 0.000170319 0.000140297 0.000161011 32 1 -0.000163530 0.000228498 -0.000041022 33 8 0.000313914 0.000291991 0.000254885 34 8 -0.000020393 -0.000117706 -0.000077318 35 8 -0.000512629 -0.000043368 -0.000039223 36 1 0.000204782 -0.000005371 -0.000097143 37 8 -0.000156563 -0.000000991 0.000086287 38 1 -0.000045929 -0.000104647 -0.000245302 39 6 -0.000801714 -0.000430970 0.000254774 40 8 -0.000474659 0.000173320 -0.000257148 41 8 0.000703005 0.000215987 0.000172211 42 6 -0.000473094 0.000611052 0.000809143 43 6 -0.000420147 0.000130161 0.000385755 44 6 -0.000014618 0.000204812 0.000331430 45 6 -0.000305463 -0.000291344 0.000015386 46 6 0.000078217 0.000877817 -0.000041051 47 1 0.000000509 -0.000173793 0.000082028 48 1 -0.000141931 -0.000227484 0.000009339 49 1 0.000104720 -0.000007503 -0.000080496 50 1 0.000099623 -0.000111377 0.000155501 51 1 0.000019615 0.000039526 -0.000263624 52 8 0.000255887 0.000190698 -0.000812913 53 8 -0.000053997 -0.000246728 -0.000297366 54 8 0.000330718 -0.000087502 -0.000285746 55 1 -0.000208686 -0.000147943 -0.000035668 56 8 0.000555847 -0.000018555 0.000096660 57 1 -0.000291123 -0.000089186 0.000099604 58 6 0.001087509 -0.001044226 -0.001197042 59 8 -0.000536632 0.000334856 0.000026428 60 8 0.000181348 0.000513654 0.001196816 61 6 -0.000082164 0.000077470 -0.000038406 62 1 -0.000118807 -0.000016285 -0.000123742 63 1 0.000055679 0.000117088 0.000108235 64 1 0.000113748 -0.000004049 -0.000011839 65 6 0.000720645 -0.000428925 -0.000513475 66 6 0.000326723 0.000690582 0.000072547 67 6 -0.000010963 -0.000195617 -0.000181963 68 6 0.000263648 0.000156936 -0.000265964 69 6 0.000213624 0.000135558 0.000879337 70 1 0.000057067 -0.000102781 -0.000265858 71 1 0.000180703 0.000011223 0.000056938 72 1 -0.000244715 -0.000024914 -0.000065214 73 1 0.000015953 -0.000042462 -0.000352887 74 1 0.000214966 -0.000134107 0.000096495 75 8 -0.000631080 -0.000072992 0.000448693 76 8 -0.000404123 -0.000140087 -0.000043549 77 1 0.000199288 0.000046617 0.000018728 78 8 -0.000102688 0.000064633 -0.000163121 79 1 0.000043807 -0.000007376 0.000271534 80 8 -0.000189064 -0.000152440 0.000315178 81 1 0.000011753 -0.000148558 -0.000180436 82 6 -0.001014703 0.000218664 -0.000914526 83 8 0.000122916 -0.000042950 0.000138623 84 8 0.000390862 0.000040742 0.000934232 85 1 -0.000003711 -0.000147483 -0.000384993 86 6 0.000060606 0.000051799 0.000087363 87 1 -0.000150520 0.000019904 0.000070110 88 1 -0.000015415 -0.000050356 -0.000185777 89 1 0.000082972 0.000018572 0.000046732 ------------------------------------------------------------------- Cartesian Forces: Max 0.001197042 RMS 0.000301469 Leave Link 716 at Thu Mar 27 06:38:27 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 0.001181535 RMS 0.000228753 Search for a local minimum. Step number 18 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22875D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -3.20D-05 DEPred=-7.39D-05 R= 4.33D-01 Trust test= 4.33D-01 RLast= 1.39D-01 DXMaxT set to 5.80D-01 ITU= 0 1 0 1 0 -1 1 1 1 1 0 -1 1 0 0 -1 1 0 Eigenvalues --- 0.00117 0.00276 0.00324 0.00390 0.00459 Eigenvalues --- 0.00535 0.00565 0.00605 0.00713 0.00744 Eigenvalues --- 0.00832 0.00981 0.01026 0.01082 0.01159 Eigenvalues --- 0.01270 0.01282 0.01303 0.01323 0.01379 Eigenvalues --- 0.01392 0.01427 0.01432 0.01479 0.01503 Eigenvalues --- 0.01509 0.01519 0.01533 0.01558 0.01577 Eigenvalues --- 0.01690 0.01700 0.01859 0.01920 0.02038 Eigenvalues --- 0.02148 0.02167 0.02230 0.02285 0.02526 Eigenvalues --- 0.02745 0.02941 0.03064 0.03112 0.03377 Eigenvalues --- 0.03557 0.03720 0.03825 0.04051 0.04275 Eigenvalues --- 0.04320 0.04351 0.04537 0.04547 0.04625 Eigenvalues --- 0.04714 0.04802 0.04836 0.04904 0.04964 Eigenvalues --- 0.05001 0.05072 0.05154 0.05253 0.05327 Eigenvalues --- 0.05367 0.05455 0.05656 0.05679 0.05778 Eigenvalues --- 0.05814 0.05872 0.05950 0.06098 0.06177 Eigenvalues --- 0.06357 0.06450 0.06562 0.06643 0.06674 Eigenvalues --- 0.06818 0.06892 0.06902 0.06967 0.07107 Eigenvalues --- 0.07176 0.07220 0.07566 0.07713 0.07851 Eigenvalues --- 0.07891 0.08035 0.08607 0.08856 0.09394 Eigenvalues --- 0.09576 0.09697 0.10236 0.10255 0.10258 Eigenvalues --- 0.10324 0.10666 0.10698 0.10722 0.11228 Eigenvalues --- 0.11400 0.11568 0.11957 0.12709 0.12968 Eigenvalues --- 0.13386 0.14573 0.15824 0.15923 0.15933 Eigenvalues --- 0.15989 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16009 0.16035 0.16056 0.16093 0.16100 Eigenvalues --- 0.16327 0.16343 0.16695 0.16723 0.17026 Eigenvalues --- 0.17184 0.17694 0.17965 0.18100 0.18568 Eigenvalues --- 0.19304 0.19411 0.19588 0.19811 0.19899 Eigenvalues --- 0.20181 0.20365 0.20974 0.21376 0.21652 Eigenvalues --- 0.21995 0.22453 0.23496 0.23864 0.24915 Eigenvalues --- 0.24974 0.24991 0.24999 0.25000 0.25001 Eigenvalues --- 0.25027 0.25069 0.25297 0.25424 0.25805 Eigenvalues --- 0.25883 0.26143 0.26497 0.26753 0.26843 Eigenvalues --- 0.27202 0.27458 0.27670 0.27719 0.27824 Eigenvalues --- 0.28240 0.28334 0.28796 0.28949 0.29922 Eigenvalues --- 0.30330 0.30344 0.30526 0.30546 0.30632 Eigenvalues --- 0.30637 0.30668 0.30725 0.30809 0.30849 Eigenvalues --- 0.30907 0.30932 0.31024 0.31135 0.31180 Eigenvalues --- 0.31212 0.31251 0.31339 0.31501 0.31632 Eigenvalues --- 0.31766 0.31783 0.31803 0.31871 0.31919 Eigenvalues --- 0.31930 0.31938 0.31943 0.32262 0.32709 Eigenvalues --- 0.33470 0.34325 0.35647 0.36316 0.37353 Eigenvalues --- 0.38130 0.38828 0.39356 0.39881 0.40322 Eigenvalues --- 0.40740 0.40846 0.40998 0.41055 0.41404 Eigenvalues --- 0.41653 0.42215 0.42426 0.42641 0.42984 Eigenvalues --- 0.43342 0.43719 0.43934 0.44020 0.44573 Eigenvalues --- 0.44664 0.45634 0.46821 0.47346 0.51059 Eigenvalues --- 0.51974 0.52175 0.52515 0.53138 0.53214 Eigenvalues --- 0.53315 0.53518 0.53603 0.54054 0.54115 Eigenvalues --- 0.54161 0.54193 0.54352 0.54423 0.58933 Eigenvalues --- 0.63807 0.81391 0.89474 0.89860 0.90161 Eigenvalues --- 0.92748 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.45823043D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.41D-04 SmlDif= 1.00D-05 RMS Error= 0.4885665004D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.63425 0.42028 -0.02192 -0.04959 0.01698 Iteration 1 RMS(Cart)= 0.01671032 RMS(Int)= 0.00003684 Iteration 2 RMS(Cart)= 0.00011569 RMS(Int)= 0.00000684 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000684 ITry= 1 IFail=0 DXMaxC= 6.85D-02 DCOld= 1.00D+10 DXMaxT= 5.80D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53449 -0.00013 -0.00012 0.00010 -0.00002 2.53446 R2 2.59690 0.00036 -0.00002 0.00041 0.00039 2.59729 R3 2.82636 -0.00030 -0.00003 -0.00033 -0.00036 2.82600 R4 2.88247 0.00002 -0.00022 0.00059 0.00037 2.88284 R5 2.07379 0.00006 -0.00010 0.00005 -0.00006 2.07374 R6 2.74944 0.00051 0.00006 0.00044 0.00051 2.74994 R7 2.60584 0.00050 0.00018 0.00019 0.00037 2.60621 R8 2.92502 0.00021 -0.00015 0.00065 0.00050 2.92551 R9 2.06748 0.00024 -0.00014 0.00033 0.00019 2.06767 R10 2.67407 0.00004 -0.00007 0.00028 0.00022 2.67428 R11 2.84095 0.00006 -0.00006 0.00019 0.00013 2.84108 R12 2.07901 0.00004 -0.00005 -0.00003 -0.00007 2.07894 R13 2.70097 -0.00020 0.00028 -0.00076 -0.00047 2.70050 R14 2.04716 0.00016 -0.00012 0.00031 0.00019 2.04735 R15 2.71854 0.00043 0.00009 0.00027 0.00036 2.71890 R16 1.83558 0.00005 0.00003 -0.00001 0.00002 1.83561 R17 1.83619 -0.00006 0.00005 -0.00012 -0.00007 1.83611 R18 2.54272 0.00017 -0.00005 0.00021 0.00016 2.54289 R19 2.29057 0.00043 -0.00004 0.00018 0.00014 2.29070 R20 2.72048 -0.00004 -0.00005 0.00008 0.00003 2.72051 R21 2.06503 0.00013 -0.00012 0.00026 0.00014 2.06517 R22 2.06455 0.00015 -0.00012 0.00027 0.00015 2.06470 R23 2.05833 0.00017 -0.00015 0.00033 0.00018 2.05851 R24 2.90925 0.00038 0.00034 -0.00011 0.00023 2.90948 R25 2.07087 0.00026 -0.00019 0.00052 0.00034 2.07120 R26 2.70385 -0.00094 -0.00023 -0.00023 -0.00046 2.70339 R27 2.91143 -0.00030 -0.00021 -0.00004 -0.00025 2.91119 R28 2.94920 0.00019 -0.00021 0.00079 0.00059 2.94979 R29 2.07062 0.00013 -0.00011 0.00015 0.00004 2.07066 R30 2.70485 -0.00040 0.00001 -0.00040 -0.00039 2.70447 R31 2.64781 -0.00049 -0.00009 0.00017 0.00008 2.64789 R32 2.92642 0.00009 0.00056 -0.00122 -0.00066 2.92577 R33 2.06534 0.00033 -0.00028 0.00082 0.00054 2.06588 R34 2.68991 0.00023 0.00027 -0.00046 -0.00019 2.68972 R35 2.90179 0.00022 0.00050 -0.00053 -0.00003 2.90176 R36 2.07963 0.00030 -0.00021 0.00063 0.00042 2.08005 R37 2.65409 -0.00004 0.00003 -0.00006 -0.00003 2.65406 R38 2.06622 0.00021 -0.00012 0.00031 0.00019 2.06641 R39 2.70524 -0.00018 0.00017 -0.00045 -0.00028 2.70495 R40 1.83462 -0.00013 0.00014 -0.00041 -0.00027 1.83434 R41 1.84422 0.00005 0.00003 -0.00002 0.00000 1.84422 R42 2.51260 0.00051 0.00015 -0.00005 0.00010 2.51270 R43 2.28836 0.00075 -0.00005 0.00032 0.00027 2.28863 R44 1.85850 0.00021 0.00004 0.00012 0.00016 1.85866 R45 2.91088 -0.00012 -0.00005 -0.00012 -0.00017 2.91072 R46 2.07545 0.00006 -0.00024 0.00043 0.00018 2.07563 R47 2.69365 0.00058 -0.00001 0.00019 0.00019 2.69384 R48 2.87277 0.00026 -0.00005 0.00043 0.00038 2.87315 R49 2.92060 0.00029 0.00025 0.00004 0.00030 2.92090 R50 2.06562 0.00023 -0.00008 0.00020 0.00012 2.06573 R51 2.68356 0.00057 0.00008 0.00035 0.00043 2.68399 R52 2.66228 -0.00016 -0.00003 0.00009 0.00006 2.66234 R53 2.89031 0.00009 0.00005 0.00018 0.00024 2.89055 R54 2.07654 0.00025 -0.00010 0.00030 0.00020 2.07674 R55 2.68038 -0.00038 -0.00027 0.00032 0.00005 2.68044 R56 2.96428 0.00028 -0.00002 0.00095 0.00094 2.96522 R57 2.08276 -0.00002 -0.00004 -0.00023 -0.00027 2.08250 R58 2.65582 -0.00008 -0.00020 0.00034 0.00014 2.65595 R59 2.05645 0.00017 -0.00009 0.00019 0.00010 2.05655 R60 2.71995 -0.00033 -0.00032 0.00034 0.00002 2.71996 R61 1.84053 0.00018 -0.00005 0.00026 0.00021 1.84074 R62 1.84841 -0.00030 -0.00007 -0.00019 -0.00025 1.84815 R63 2.52144 0.00054 -0.00005 0.00052 0.00048 2.52192 R64 2.29744 0.00106 -0.00009 0.00053 0.00043 2.29787 R65 2.72858 0.00016 -0.00004 0.00023 0.00019 2.72876 R66 2.05801 0.00015 -0.00013 0.00026 0.00013 2.05814 R67 2.06375 0.00014 -0.00009 0.00021 0.00011 2.06386 R68 2.06329 0.00011 -0.00017 0.00035 0.00018 2.06347 R69 2.94551 0.00001 -0.00019 0.00055 0.00035 2.94586 R70 2.06767 0.00019 -0.00005 0.00011 0.00005 2.06772 R71 2.66307 0.00050 0.00017 0.00013 0.00030 2.66337 R72 2.90069 -0.00012 -0.00041 0.00077 0.00036 2.90105 R73 2.93794 0.00000 -0.00007 0.00030 0.00023 2.93818 R74 2.06397 0.00024 -0.00009 0.00021 0.00012 2.06408 R75 2.73359 0.00036 -0.00008 0.00073 0.00065 2.73424 R76 2.60079 0.00003 -0.00002 0.00010 0.00008 2.60088 R77 2.90306 0.00013 0.00002 0.00000 0.00002 2.90309 R78 2.07621 0.00019 -0.00007 0.00018 0.00011 2.07632 R79 2.69289 0.00005 -0.00014 0.00039 0.00026 2.69315 R80 2.89246 -0.00010 0.00005 -0.00023 -0.00018 2.89228 R81 2.07107 0.00022 -0.00020 0.00047 0.00028 2.07135 R82 2.67409 -0.00030 0.00003 -0.00027 -0.00024 2.67386 R83 2.07118 0.00032 -0.00009 0.00035 0.00027 2.07145 R84 1.84238 0.00001 -0.00011 0.00027 0.00016 1.84254 R85 1.83689 -0.00020 0.00003 -0.00017 -0.00014 1.83675 R86 1.85009 -0.00004 -0.00008 0.00018 0.00010 1.85018 R87 2.54941 -0.00008 -0.00011 0.00021 0.00010 2.54951 R88 2.28579 0.00095 0.00001 0.00027 0.00028 2.28607 R89 2.72063 -0.00003 -0.00007 0.00014 0.00006 2.72070 R90 2.06431 0.00016 -0.00014 0.00033 0.00019 2.06450 R91 2.05932 0.00016 -0.00014 0.00031 0.00017 2.05950 R92 2.06642 0.00009 -0.00014 0.00027 0.00013 2.06654 A1 2.15311 0.00008 0.00006 -0.00012 -0.00006 2.15306 A2 2.13127 0.00005 -0.00011 0.00032 0.00020 2.13147 A3 1.99868 -0.00014 0.00006 -0.00022 -0.00016 1.99853 A4 1.92050 -0.00013 0.00022 -0.00145 -0.00123 1.91928 A5 1.89243 -0.00015 -0.00012 -0.00005 -0.00016 1.89227 A6 1.94322 -0.00016 -0.00059 0.00102 0.00044 1.94365 A7 1.88596 -0.00004 -0.00010 -0.00006 -0.00016 1.88580 A8 1.96213 0.00008 0.00012 -0.00041 -0.00029 1.96185 A9 1.85637 0.00041 0.00047 0.00101 0.00148 1.85785 A10 1.87744 0.00011 0.00014 -0.00007 0.00007 1.87751 A11 1.89392 -0.00007 -0.00028 0.00026 -0.00002 1.89390 A12 1.95740 -0.00006 -0.00007 0.00008 0.00001 1.95740 A13 1.91458 -0.00006 0.00019 -0.00079 -0.00060 1.91397 A14 1.95533 -0.00002 0.00002 0.00008 0.00010 1.95543 A15 1.86441 0.00009 0.00000 0.00042 0.00042 1.86483 A16 1.93238 0.00011 -0.00004 0.00023 0.00020 1.93258 A17 1.87034 0.00009 0.00000 0.00040 0.00040 1.87073 A18 1.94651 -0.00012 -0.00001 -0.00015 -0.00016 1.94635 A19 1.90627 -0.00008 0.00017 -0.00056 -0.00039 1.90588 A20 1.86991 -0.00001 -0.00003 -0.00013 -0.00016 1.86975 A21 1.93883 0.00001 -0.00009 0.00020 0.00011 1.93894 A22 2.12711 -0.00006 -0.00010 0.00009 -0.00001 2.12710 A23 2.06600 0.00002 0.00006 -0.00013 -0.00007 2.06593 A24 2.08999 0.00005 0.00004 0.00002 0.00006 2.09005 A25 2.00588 0.00000 0.00018 -0.00012 0.00006 2.00594 A26 2.04847 0.00085 0.00060 0.00036 0.00097 2.04944 A27 1.87884 0.00024 0.00003 0.00062 0.00064 1.87949 A28 1.88196 -0.00003 -0.00003 0.00009 0.00005 1.88202 A29 1.94652 -0.00035 -0.00012 -0.00038 -0.00050 1.94602 A30 2.16154 0.00011 -0.00003 0.00010 0.00007 2.16161 A31 2.17513 0.00023 0.00014 0.00029 0.00043 2.17556 A32 2.01608 0.00009 0.00012 -0.00016 -0.00005 2.01603 A33 1.92562 -0.00004 0.00006 -0.00017 -0.00011 1.92551 A34 1.92440 0.00001 0.00004 -0.00001 0.00003 1.92444 A35 1.83786 -0.00014 0.00000 -0.00021 -0.00021 1.83765 A36 1.90501 0.00004 -0.00005 0.00015 0.00010 1.90511 A37 1.93571 0.00007 -0.00004 0.00018 0.00014 1.93585 A38 1.93473 0.00005 -0.00001 0.00004 0.00003 1.93477 A39 1.88447 0.00001 0.00013 0.00067 0.00080 1.88527 A40 1.96787 0.00034 0.00015 -0.00026 -0.00011 1.96775 A41 1.92964 0.00060 0.00048 0.00063 0.00110 1.93075 A42 1.83559 0.00008 -0.00038 0.00100 0.00062 1.83622 A43 1.85903 0.00005 0.00042 -0.00077 -0.00035 1.85868 A44 1.97896 -0.00108 -0.00078 -0.00119 -0.00197 1.97699 A45 1.89196 0.00002 -0.00005 0.00000 -0.00005 1.89190 A46 1.92687 -0.00016 -0.00079 0.00114 0.00035 1.92722 A47 1.95566 0.00118 0.00222 -0.00215 0.00008 1.95573 A48 1.90418 0.00015 -0.00013 0.00039 0.00026 1.90444 A49 1.85380 -0.00046 -0.00078 0.00037 -0.00041 1.85339 A50 1.92902 -0.00074 -0.00051 0.00026 -0.00024 1.92878 A51 1.93010 0.00005 -0.00008 -0.00022 -0.00030 1.92979 A52 1.87333 0.00012 0.00007 -0.00006 0.00001 1.87335 A53 1.97764 -0.00027 0.00113 -0.00268 -0.00155 1.97608 A54 1.90427 -0.00014 -0.00009 -0.00030 -0.00038 1.90388 A55 1.94156 0.00021 -0.00060 0.00203 0.00143 1.94299 A56 1.83192 0.00003 -0.00046 0.00128 0.00083 1.83275 A57 1.90887 -0.00016 0.00066 -0.00169 -0.00104 1.90783 A58 1.86735 0.00015 -0.00013 0.00013 0.00000 1.86735 A59 1.98973 -0.00026 -0.00051 0.00096 0.00045 1.99018 A60 1.85323 -0.00016 0.00009 -0.00128 -0.00120 1.85203 A61 1.99787 0.00041 0.00038 0.00052 0.00090 1.99877 A62 1.83546 0.00001 -0.00055 0.00133 0.00078 1.83624 A63 1.89195 -0.00021 0.00006 -0.00104 -0.00098 1.89097 A64 1.92101 0.00050 0.00010 0.00158 0.00168 1.92269 A65 1.91418 -0.00017 -0.00011 0.00016 0.00005 1.91424 A66 1.89870 -0.00047 -0.00005 -0.00134 -0.00139 1.89731 A67 1.91069 0.00010 -0.00040 0.00039 -0.00001 1.91068 A68 1.92687 0.00023 0.00039 0.00020 0.00059 1.92746 A69 1.99415 0.00004 -0.00034 0.00079 0.00046 1.99461 A70 2.12473 -0.00051 -0.00012 0.00046 0.00034 2.12507 A71 1.90220 -0.00010 -0.00024 0.00046 0.00023 1.90242 A72 1.91013 0.00017 0.00016 0.00007 0.00023 1.91036 A73 2.04346 -0.00077 -0.00081 0.00022 -0.00060 2.04285 A74 2.09445 0.00033 0.00067 -0.00082 -0.00016 2.09429 A75 2.14473 0.00045 0.00019 0.00078 0.00096 2.14569 A76 1.96509 -0.00018 -0.00066 0.00067 0.00001 1.96510 A77 1.87521 -0.00001 -0.00022 0.00050 0.00028 1.87549 A78 1.93696 -0.00018 0.00011 -0.00154 -0.00144 1.93552 A79 1.95753 -0.00023 0.00003 0.00021 0.00024 1.95778 A80 1.91455 0.00005 -0.00010 0.00020 0.00010 1.91464 A81 1.85645 0.00004 -0.00009 0.00060 0.00051 1.85695 A82 1.92058 0.00033 0.00025 0.00014 0.00039 1.92098 A83 1.93325 0.00000 0.00005 0.00025 0.00030 1.93355 A84 1.97515 0.00013 0.00020 0.00044 0.00064 1.97579 A85 1.85033 -0.00005 0.00011 -0.00044 -0.00033 1.84999 A86 1.83263 -0.00010 -0.00004 -0.00038 -0.00042 1.83221 A87 1.93325 0.00009 0.00026 -0.00066 -0.00040 1.93286 A88 1.94116 -0.00006 -0.00058 0.00079 0.00021 1.94137 A89 1.91651 0.00000 0.00066 -0.00017 0.00049 1.91700 A90 1.87302 0.00005 -0.00016 0.00030 0.00015 1.87317 A91 1.96021 0.00006 0.00026 -0.00054 -0.00028 1.95993 A92 1.88886 0.00004 -0.00008 -0.00019 -0.00026 1.88860 A93 1.88557 -0.00005 0.00001 0.00000 0.00000 1.88558 A94 1.93863 -0.00010 -0.00069 0.00060 -0.00009 1.93854 A95 1.93301 -0.00017 0.00098 -0.00089 0.00008 1.93309 A96 1.87953 0.00005 -0.00004 0.00018 0.00014 1.87967 A97 1.84587 0.00027 -0.00037 0.00111 0.00074 1.84662 A98 1.88844 0.00009 0.00006 -0.00026 -0.00019 1.88825 A99 1.96963 -0.00007 -0.00037 0.00054 0.00017 1.96980 A100 1.94561 -0.00016 -0.00023 -0.00070 -0.00093 1.94468 A101 1.88940 -0.00014 -0.00076 0.00111 0.00035 1.88975 A102 1.92680 -0.00018 0.00056 -0.00194 -0.00138 1.92542 A103 1.92486 0.00019 0.00009 0.00035 0.00044 1.92530 A104 1.92000 0.00038 -0.00006 0.00053 0.00046 1.92046 A105 1.88193 -0.00014 -0.00034 0.00109 0.00075 1.88268 A106 1.92009 -0.00011 0.00047 -0.00102 -0.00055 1.91954 A107 1.99252 -0.00022 0.00013 -0.00142 -0.00129 1.99123 A108 2.06786 0.00007 0.00014 -0.00091 -0.00077 2.06709 A109 1.86994 -0.00010 -0.00075 0.00131 0.00057 1.87051 A110 1.84973 -0.00012 -0.00075 0.00102 0.00027 1.85001 A111 1.97553 -0.00016 -0.00010 -0.00077 -0.00096 1.97457 A112 2.14853 -0.00007 -0.00009 -0.00007 -0.00025 2.14828 A113 2.15801 0.00020 0.00009 -0.00015 -0.00015 2.15786 A114 2.02145 0.00047 -0.00019 0.00119 0.00100 2.02246 A115 1.83555 -0.00015 0.00005 -0.00033 -0.00028 1.83527 A116 1.92276 0.00015 -0.00005 0.00055 0.00050 1.92327 A117 1.92162 -0.00002 0.00011 -0.00017 -0.00006 1.92156 A118 1.93701 0.00003 -0.00006 0.00014 0.00008 1.93709 A119 1.93587 0.00004 -0.00012 0.00017 0.00005 1.93592 A120 1.91013 -0.00005 0.00007 -0.00035 -0.00028 1.90985 A121 1.88510 -0.00018 0.00010 -0.00059 -0.00049 1.88461 A122 1.97773 -0.00004 0.00015 -0.00041 -0.00026 1.97747 A123 1.90428 0.00058 -0.00027 0.00188 0.00160 1.90588 A124 1.84424 0.00017 0.00035 -0.00034 0.00002 1.84426 A125 1.88296 -0.00002 0.00054 -0.00115 -0.00060 1.88235 A126 1.96476 -0.00053 -0.00078 0.00040 -0.00038 1.96438 A127 1.93528 -0.00008 -0.00003 -0.00017 -0.00020 1.93508 A128 1.90759 -0.00006 0.00001 0.00009 0.00010 1.90769 A129 1.95524 0.00017 0.00028 -0.00036 -0.00008 1.95516 A130 1.88819 0.00004 -0.00014 0.00008 -0.00005 1.88814 A131 1.88339 0.00004 -0.00049 0.00115 0.00066 1.88406 A132 1.89245 -0.00012 0.00035 -0.00079 -0.00044 1.89201 A133 1.94146 0.00003 0.00035 -0.00060 -0.00025 1.94121 A134 1.89843 0.00001 -0.00012 0.00033 0.00021 1.89864 A135 1.89241 -0.00011 0.00002 -0.00021 -0.00019 1.89222 A136 1.90726 -0.00001 -0.00010 0.00014 0.00004 1.90730 A137 1.90985 0.00010 -0.00039 0.00109 0.00070 1.91055 A138 1.91425 -0.00002 0.00025 -0.00076 -0.00051 1.91375 A139 1.92328 0.00002 0.00043 -0.00090 -0.00047 1.92281 A140 1.86198 0.00000 0.00006 0.00001 0.00007 1.86206 A141 1.94816 0.00014 0.00033 -0.00085 -0.00052 1.94764 A142 1.85602 0.00005 0.00037 -0.00045 -0.00008 1.85593 A143 2.02470 -0.00024 -0.00094 0.00108 0.00014 2.02484 A144 1.83809 0.00004 -0.00020 0.00116 0.00096 1.83905 A145 1.87215 0.00019 -0.00021 0.00177 0.00156 1.87371 A146 1.96493 -0.00013 -0.00017 -0.00032 -0.00049 1.96444 A147 1.89844 0.00004 0.00012 -0.00041 -0.00029 1.89816 A148 1.87042 0.00000 0.00047 -0.00073 -0.00026 1.87017 A149 1.92286 -0.00001 0.00003 0.00024 0.00027 1.92313 A150 1.93391 -0.00008 -0.00024 -0.00047 -0.00071 1.93320 A151 2.01356 -0.00010 0.00012 0.00002 0.00014 2.01370 A152 1.85797 -0.00013 0.00001 -0.00054 -0.00054 1.85743 A153 1.85462 -0.00003 0.00006 -0.00014 -0.00009 1.85453 A154 1.88763 0.00014 -0.00014 0.00034 0.00020 1.88783 A155 1.91610 0.00019 -0.00004 0.00014 0.00009 1.91620 A156 2.19797 -0.00011 -0.00048 0.00080 0.00033 2.19829 A157 2.16884 -0.00008 0.00047 -0.00097 -0.00051 2.16832 A158 2.01503 0.00007 -0.00004 0.00013 0.00009 2.01512 A159 1.92705 -0.00005 0.00002 -0.00011 -0.00009 1.92695 A160 1.84335 -0.00015 0.00001 -0.00026 -0.00025 1.84311 A161 1.92782 0.00002 -0.00006 0.00030 0.00024 1.92806 A162 1.93266 0.00006 0.00004 -0.00008 -0.00005 1.93262 A163 1.90228 0.00006 -0.00004 0.00014 0.00010 1.90238 A164 1.93045 0.00007 0.00003 0.00000 0.00003 1.93048 D1 -0.01872 0.00008 -0.00043 0.00251 0.00208 -0.01664 D2 3.10880 0.00005 -0.00012 0.00074 0.00062 3.10941 D3 3.10505 0.00009 0.00008 0.00150 0.00158 3.10663 D4 -0.05062 0.00006 0.00039 -0.00027 0.00012 -0.05050 D5 -0.34018 -0.00008 0.00066 -0.00247 -0.00181 -0.34199 D6 2.81800 -0.00009 0.00019 -0.00154 -0.00135 2.81665 D7 3.11738 -0.00002 -0.00183 0.00379 0.00196 3.11934 D8 -0.02489 -0.00002 -0.00161 0.00339 0.00177 -0.02311 D9 -0.04057 -0.00001 -0.00136 0.00286 0.00150 -0.03907 D10 3.10035 -0.00001 -0.00115 0.00246 0.00132 3.10166 D11 0.92538 -0.00005 -0.00001 -0.00049 -0.00050 0.92489 D12 -1.14478 -0.00001 -0.00015 0.00035 0.00019 -1.14458 D13 3.08302 -0.00004 0.00007 -0.00038 -0.00032 3.08271 D14 -1.13390 0.00016 0.00005 0.00044 0.00049 -1.13342 D15 3.07912 0.00020 -0.00010 0.00128 0.00118 3.08030 D16 1.02373 0.00017 0.00013 0.00055 0.00067 1.02440 D17 3.11288 -0.00015 -0.00012 -0.00134 -0.00146 3.11142 D18 1.04272 -0.00011 -0.00026 -0.00051 -0.00077 1.04196 D19 -1.01266 -0.00014 -0.00004 -0.00124 -0.00128 -1.01394 D20 0.92030 -0.00008 -0.00053 0.00105 0.00052 0.92082 D21 -1.16085 0.00018 -0.00067 0.00284 0.00217 -1.15869 D22 3.01188 -0.00012 -0.00102 0.00279 0.00177 3.01365 D23 -2.77756 0.00011 -0.00040 0.00334 0.00295 -2.77461 D24 -0.61345 -0.00011 -0.00046 0.00191 0.00145 -0.61200 D25 1.44734 0.00014 -0.00022 0.00224 0.00202 1.44936 D26 0.77940 0.00001 0.00031 -0.00034 -0.00003 0.77937 D27 2.85676 0.00003 0.00050 -0.00064 -0.00015 2.85661 D28 -1.30103 0.00003 0.00038 -0.00023 0.00015 -1.30088 D29 2.83623 -0.00004 0.00015 -0.00050 -0.00035 2.83588 D30 -1.36959 -0.00002 0.00034 -0.00081 -0.00047 -1.37006 D31 0.75581 -0.00002 0.00022 -0.00039 -0.00018 0.75563 D32 -1.37950 0.00002 0.00029 -0.00044 -0.00015 -1.37965 D33 0.69786 0.00004 0.00048 -0.00075 -0.00027 0.69759 D34 2.82326 0.00004 0.00036 -0.00034 0.00002 2.82328 D35 -0.75802 -0.00002 -0.00204 0.00557 0.00354 -0.75448 D36 1.35534 0.00007 -0.00190 0.00560 0.00370 1.35905 D37 -2.83089 0.00004 -0.00165 0.00495 0.00330 -2.82759 D38 -0.22978 0.00003 -0.00003 -0.00101 -0.00104 -0.23081 D39 2.92608 0.00007 -0.00033 0.00078 0.00045 2.92652 D40 -2.28530 -0.00009 -0.00011 -0.00129 -0.00140 -2.28670 D41 0.87055 -0.00006 -0.00041 0.00050 0.00008 0.87064 D42 1.89627 -0.00006 -0.00008 -0.00114 -0.00122 1.89506 D43 -1.23106 -0.00002 -0.00038 0.00065 0.00027 -1.23079 D44 -1.22140 0.00001 0.00137 -0.00340 -0.00202 -1.22343 D45 2.94462 -0.00005 0.00144 -0.00351 -0.00207 2.94255 D46 0.86386 0.00005 0.00130 -0.00286 -0.00156 0.86230 D47 2.36774 -0.00014 -0.00934 0.01204 0.00270 2.37044 D48 -1.84074 -0.00054 -0.00930 0.01071 0.00141 -1.83933 D49 0.28247 -0.00004 -0.00882 0.01209 0.00326 0.28573 D50 -3.13416 0.00002 0.00010 0.00026 0.00036 -3.13380 D51 0.00811 0.00003 -0.00012 0.00067 0.00055 0.00866 D52 -1.06539 -0.00002 -0.00005 0.00015 0.00011 -1.06529 D53 1.04018 0.00002 -0.00004 0.00022 0.00018 1.04037 D54 3.12809 0.00000 -0.00003 0.00015 0.00012 3.12821 D55 -2.76447 0.00020 0.00134 -0.00012 0.00122 -2.76326 D56 1.42996 -0.00001 0.00121 -0.00065 0.00056 1.43053 D57 -0.67701 -0.00007 0.00101 -0.00031 0.00070 -0.67631 D58 1.49856 -0.00009 0.00164 -0.00162 0.00002 1.49859 D59 -0.59018 -0.00031 0.00151 -0.00215 -0.00063 -0.59082 D60 -2.69716 -0.00037 0.00131 -0.00181 -0.00050 -2.69765 D61 -0.73714 0.00059 0.00218 -0.00032 0.00186 -0.73527 D62 -2.82589 0.00038 0.00205 -0.00084 0.00121 -2.82468 D63 1.35033 0.00032 0.00185 -0.00050 0.00134 1.35167 D64 -0.53686 0.00009 -0.00173 0.00136 -0.00037 -0.53722 D65 -2.58608 -0.00015 -0.00173 0.00008 -0.00165 -2.58774 D66 1.67276 0.00030 -0.00160 0.00100 -0.00060 1.67216 D67 2.35182 -0.00044 -0.00532 -0.00757 -0.01289 2.33893 D68 -0.82434 -0.00017 -0.00397 -0.00208 -0.00605 -0.83039 D69 -1.88827 -0.00008 -0.00468 -0.00688 -0.01156 -1.89983 D70 1.21876 0.00019 -0.00333 -0.00139 -0.00472 1.21404 D71 0.12218 -0.00053 -0.00529 -0.00677 -0.01207 0.11012 D72 -3.05397 -0.00026 -0.00394 -0.00129 -0.00523 -3.05920 D73 1.53747 -0.00007 -0.00290 0.00832 0.00541 1.54289 D74 -0.53799 0.00000 -0.00279 0.00883 0.00604 -0.53195 D75 -2.55215 0.00004 -0.00290 0.00878 0.00588 -2.54627 D76 -0.54735 -0.00017 -0.00224 0.00716 0.00492 -0.54243 D77 -2.62282 -0.00010 -0.00213 0.00768 0.00555 -2.61727 D78 1.64622 -0.00006 -0.00224 0.00762 0.00538 1.65160 D79 -2.70561 0.00006 -0.00260 0.00752 0.00492 -2.70069 D80 1.50211 0.00013 -0.00249 0.00804 0.00555 1.50766 D81 -0.51204 0.00017 -0.00259 0.00798 0.00539 -0.50666 D82 1.15406 0.00013 0.00228 -0.00402 -0.00175 1.15231 D83 -0.92335 0.00011 0.00290 -0.00495 -0.00206 -0.92541 D84 -2.95554 0.00101 0.00420 -0.00578 -0.00157 -2.95711 D85 1.82986 0.00007 -0.00630 0.01865 0.01235 1.84221 D86 -2.39042 0.00045 -0.00562 0.01769 0.01207 -2.37835 D87 -0.32720 -0.00003 -0.00650 0.01851 0.01202 -0.31518 D88 -0.52671 -0.00001 0.00200 -0.00785 -0.00585 -0.53257 D89 1.47348 -0.00019 0.00236 -0.01012 -0.00777 1.46571 D90 -2.78833 -0.00022 0.00132 -0.00788 -0.00656 -2.79489 D91 1.52991 0.00008 0.00198 -0.00823 -0.00625 1.52366 D92 -2.75309 -0.00010 0.00234 -0.01050 -0.00816 -2.76125 D93 -0.73171 -0.00013 0.00130 -0.00826 -0.00696 -0.73867 D94 -2.74042 0.00015 0.00103 -0.00570 -0.00467 -2.74509 D95 -0.74023 -0.00003 0.00139 -0.00797 -0.00658 -0.74681 D96 1.28114 -0.00006 0.00035 -0.00573 -0.00538 1.27577 D97 -1.44794 -0.00010 0.01029 -0.02843 -0.01813 -1.46607 D98 0.73949 -0.00008 0.01059 -0.02919 -0.01861 0.72088 D99 2.79662 -0.00013 0.00991 -0.02777 -0.01786 2.77877 D100 -0.95413 0.00023 -0.00189 0.00681 0.00492 -0.94921 D101 1.11644 -0.00001 -0.00179 0.00567 0.00388 1.12032 D102 -3.06976 -0.00004 -0.00208 0.00544 0.00336 -3.06640 D103 -2.96340 0.00021 -0.00211 0.00815 0.00604 -2.95736 D104 -0.89283 -0.00003 -0.00201 0.00702 0.00501 -0.88782 D105 1.20415 -0.00006 -0.00230 0.00678 0.00448 1.20864 D106 1.30304 0.00007 -0.00170 0.00708 0.00538 1.30842 D107 -2.90958 -0.00017 -0.00160 0.00594 0.00434 -2.90524 D108 -0.81260 -0.00019 -0.00188 0.00570 0.00382 -0.80878 D109 1.36903 -0.00019 0.00043 -0.00500 -0.00456 1.36446 D110 -0.84719 -0.00010 -0.00038 -0.00393 -0.00431 -0.85150 D111 -2.87423 -0.00014 -0.00034 -0.00349 -0.00383 -2.87805 D112 2.25755 -0.00049 0.00348 -0.01000 -0.00652 2.25103 D113 -1.92310 -0.00022 0.00326 -0.00983 -0.00657 -1.92967 D114 0.20244 -0.00035 0.00429 -0.01217 -0.00788 0.19455 D115 -0.02748 -0.00016 0.00120 -0.00271 -0.00151 -0.02899 D116 -3.13343 -0.00043 -0.00021 -0.00833 -0.00854 3.14121 D117 -2.75664 -0.00015 -0.00181 -0.00569 -0.00750 -2.76414 D118 1.41977 -0.00008 -0.00198 -0.00432 -0.00631 1.41346 D119 -0.67425 -0.00008 -0.00231 -0.00405 -0.00636 -0.68062 D120 1.43352 -0.00011 -0.00161 -0.00535 -0.00696 1.42656 D121 -0.67326 -0.00003 -0.00178 -0.00398 -0.00576 -0.67902 D122 -2.76728 -0.00004 -0.00211 -0.00371 -0.00582 -2.77310 D123 -0.72259 -0.00024 -0.00203 -0.00455 -0.00658 -0.72917 D124 -2.82936 -0.00016 -0.00221 -0.00318 -0.00539 -2.83475 D125 1.35980 -0.00017 -0.00253 -0.00291 -0.00544 1.35436 D126 1.17891 -0.00007 0.00016 0.00263 0.00279 1.18169 D127 -0.89052 0.00002 0.00043 0.00284 0.00327 -0.88725 D128 -2.92714 -0.00025 0.00045 0.00191 0.00236 -2.92478 D129 2.43609 0.00031 -0.00443 0.01977 0.01533 2.45143 D130 -0.75470 -0.00038 -0.00653 -0.00215 -0.00868 -0.76338 D131 -1.80179 0.00020 -0.00473 0.02085 0.01611 -1.78568 D132 1.29061 -0.00049 -0.00683 -0.00107 -0.00791 1.28270 D133 0.27084 0.00046 -0.00478 0.02151 0.01673 0.28756 D134 -2.91996 -0.00022 -0.00688 -0.00041 -0.00729 -2.92724 D135 1.44339 0.00004 0.00125 -0.00090 0.00034 1.44373 D136 -0.60593 -0.00004 0.00107 -0.00076 0.00031 -0.60562 D137 -2.74134 0.00001 0.00188 -0.00138 0.00050 -2.74084 D138 -0.60923 0.00009 0.00114 -0.00088 0.00026 -0.60897 D139 -2.65856 0.00001 0.00096 -0.00073 0.00023 -2.65833 D140 1.48922 0.00006 0.00177 -0.00135 0.00041 1.48964 D141 -2.74150 0.00011 0.00166 -0.00183 -0.00017 -2.74167 D142 1.49236 0.00004 0.00148 -0.00168 -0.00020 1.49216 D143 -0.64305 0.00009 0.00229 -0.00230 -0.00001 -0.64306 D144 -0.48098 -0.00013 0.00022 -0.00061 -0.00039 -0.48137 D145 -2.59157 -0.00013 0.00008 -0.00092 -0.00084 -2.59241 D146 1.59972 -0.00014 0.00009 -0.00032 -0.00023 1.59949 D147 -2.67377 0.00011 -0.00056 -0.00117 -0.00173 -2.67550 D148 -0.57548 0.00013 -0.00028 -0.00151 -0.00179 -0.57727 D149 1.45561 0.00002 -0.00053 -0.00190 -0.00242 1.45319 D150 1.02762 -0.00007 -0.00267 -0.00077 -0.00344 1.02418 D151 3.08933 -0.00003 -0.00207 -0.00147 -0.00354 3.08579 D152 -1.11178 -0.00006 -0.00255 -0.00161 -0.00416 -1.11594 D153 3.06704 0.00001 -0.00254 -0.00061 -0.00314 3.06389 D154 -1.15444 0.00005 -0.00193 -0.00131 -0.00325 -1.15769 D155 0.92763 0.00002 -0.00242 -0.00145 -0.00387 0.92377 D156 -1.11557 -0.00011 -0.00341 0.00000 -0.00340 -1.11897 D157 0.94614 -0.00007 -0.00280 -0.00070 -0.00351 0.94263 D158 3.02821 -0.00010 -0.00329 -0.00084 -0.00413 3.02409 D159 0.83427 0.00011 0.00150 -0.00136 0.00013 0.83440 D160 2.95055 0.00012 0.00249 -0.00192 0.00057 2.95112 D161 -1.26352 0.00008 0.00200 -0.00180 0.00020 -1.26332 D162 -2.46508 0.00003 0.00345 0.00224 0.00569 -2.45939 D163 -0.38097 -0.00001 0.00281 0.00273 0.00555 -0.37543 D164 1.68975 -0.00001 0.00265 0.00377 0.00641 1.69616 D165 1.76183 0.00002 0.00290 0.00269 0.00559 1.76742 D166 -2.43725 -0.00003 0.00227 0.00318 0.00545 -2.43180 D167 -0.36652 -0.00003 0.00210 0.00421 0.00631 -0.36021 D168 -0.39944 0.00021 0.00340 0.00340 0.00680 -0.39264 D169 1.68467 0.00017 0.00276 0.00389 0.00666 1.69133 D170 -2.52779 0.00016 0.00260 0.00492 0.00752 -2.52027 D171 3.10877 -0.00001 0.00377 -0.00798 -0.00421 3.10456 D172 0.99290 0.00007 0.00303 -0.00793 -0.00490 0.98800 D173 -1.13651 0.00013 0.00338 -0.00747 -0.00409 -1.14059 D174 2.73565 0.00038 0.00401 -0.00166 0.00236 2.73801 D175 -1.49420 0.00043 0.00436 -0.00161 0.00275 -1.49145 D176 0.65616 0.00026 0.00402 -0.00271 0.00131 0.65747 D177 3.11430 -0.00030 -0.00133 -0.00970 -0.01103 3.10327 D178 0.02222 0.00039 0.00079 0.01235 0.01314 0.03536 D179 3.12272 0.00001 -0.00099 0.00336 0.00237 3.12509 D180 -1.07205 0.00004 -0.00106 0.00362 0.00257 -1.06948 D181 1.03625 0.00006 -0.00093 0.00344 0.00250 1.03876 D182 -2.55736 -0.00004 0.00024 0.00130 0.00155 -2.55581 D183 1.61180 0.00001 0.00030 0.00111 0.00141 1.61321 D184 -0.49364 0.00011 0.00029 0.00198 0.00227 -0.49137 D185 1.68902 -0.00011 -0.00034 0.00234 0.00200 1.69102 D186 -0.42500 -0.00006 -0.00028 0.00214 0.00186 -0.42314 D187 -2.53044 0.00004 -0.00030 0.00301 0.00272 -2.52772 D188 -0.51489 0.00016 0.00080 0.00063 0.00143 -0.51346 D189 -2.62891 0.00021 0.00086 0.00043 0.00129 -2.62762 D190 1.54884 0.00031 0.00085 0.00130 0.00215 1.55099 D191 -0.69379 0.00003 0.00083 -0.00282 -0.00199 -0.69578 D192 -2.75447 0.00016 0.00040 -0.00166 -0.00126 -2.75573 D193 1.47765 0.00036 -0.00006 -0.00029 -0.00034 1.47731 D194 -1.37882 0.00001 0.00098 -0.00409 -0.00311 -1.38193 D195 1.73815 -0.00019 -0.00134 -0.00552 -0.00686 1.73129 D196 0.66501 0.00009 0.00125 -0.00441 -0.00316 0.66185 D197 -2.50120 -0.00010 -0.00106 -0.00585 -0.00691 -2.50811 D198 2.69303 0.00000 0.00158 -0.00531 -0.00373 2.68930 D199 -0.47318 -0.00020 -0.00073 -0.00674 -0.00748 -0.48066 D200 1.71867 -0.00005 -0.00172 0.00568 0.00396 1.72264 D201 -0.38289 -0.00006 -0.00173 0.00567 0.00394 -0.37896 D202 -2.46364 0.00002 -0.00198 0.00652 0.00454 -2.45909 D203 -0.36136 -0.00002 -0.00154 0.00563 0.00409 -0.35727 D204 -2.46293 -0.00003 -0.00156 0.00562 0.00406 -2.45886 D205 1.73952 0.00005 -0.00180 0.00647 0.00467 1.74418 D206 -2.45920 0.00006 -0.00217 0.00678 0.00462 -2.45458 D207 1.72242 0.00005 -0.00218 0.00677 0.00459 1.72702 D208 -0.35832 0.00013 -0.00243 0.00763 0.00520 -0.35312 D209 1.12667 -0.00004 0.00005 -0.00124 -0.00119 1.12548 D210 -0.98230 0.00007 0.00016 -0.00113 -0.00098 -0.98327 D211 -3.02060 0.00006 0.00062 -0.00212 -0.00150 -3.02210 D212 0.60066 -0.00014 0.00067 -0.00331 -0.00265 0.59801 D213 2.73582 -0.00010 0.00048 -0.00297 -0.00249 2.73332 D214 -1.50598 -0.00010 0.00024 -0.00267 -0.00243 -1.50841 D215 -0.69878 -0.00012 0.00215 -0.00631 -0.00416 -0.70294 D216 1.30902 -0.00005 0.00283 -0.00728 -0.00445 1.30457 D217 -2.97500 0.00008 0.00279 -0.00632 -0.00353 -2.97853 D218 1.39757 -0.00009 0.00215 -0.00619 -0.00404 1.39354 D219 -2.87782 -0.00003 0.00284 -0.00716 -0.00433 -2.88215 D220 -0.87865 0.00010 0.00280 -0.00620 -0.00341 -0.88206 D221 -2.78932 -0.00006 0.00216 -0.00638 -0.00421 -2.79354 D222 -0.78153 0.00000 0.00285 -0.00735 -0.00451 -0.78603 D223 1.21763 0.00013 0.00281 -0.00639 -0.00358 1.21405 D224 -2.80504 -0.00014 -0.00489 0.00938 0.00449 -2.80055 D225 -0.68461 -0.00011 -0.00469 0.00918 0.00449 -0.68013 D226 1.40739 -0.00008 -0.00490 0.00954 0.00465 1.41204 D227 -0.94417 0.00001 -0.00121 0.00099 -0.00023 -0.94440 D228 1.11018 0.00017 -0.00127 0.00251 0.00124 1.11143 D229 -3.07460 0.00011 -0.00107 0.00208 0.00100 -3.07359 D230 -2.95573 -0.00003 -0.00170 0.00167 -0.00004 -2.95577 D231 -0.90138 0.00013 -0.00176 0.00319 0.00143 -0.89995 D232 1.19702 0.00007 -0.00156 0.00276 0.00120 1.19822 D233 1.29067 0.00002 -0.00116 -0.00010 -0.00126 1.28941 D234 -2.93816 0.00018 -0.00122 0.00143 0.00021 -2.93796 D235 -0.83976 0.00012 -0.00103 0.00100 -0.00003 -0.83979 D236 1.16007 0.00008 0.00061 0.00009 0.00069 1.16076 D237 -1.06247 0.00013 0.00052 0.00119 0.00171 -1.06076 D238 -3.10924 0.00017 0.00073 0.00035 0.00107 -3.10817 D239 3.08942 -0.00003 -0.00136 0.00107 -0.00028 3.08914 D240 -0.02805 0.00016 0.00093 0.00245 0.00337 -0.02468 D241 1.04136 0.00005 -0.00033 0.00135 0.00101 1.04238 D242 3.13141 0.00000 -0.00027 0.00104 0.00077 3.13218 D243 -1.06395 0.00000 -0.00026 0.00105 0.00079 -1.06316 Item Value Threshold Converged? Maximum Force 0.001182 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.068514 0.001800 NO RMS Displacement 0.016732 0.001200 NO Predicted change in Energy=-5.941567D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:38:27 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.387996 -0.193086 -0.770320 2 6 0 5.550893 0.749884 0.424995 3 6 0 5.794404 2.056285 -0.324187 4 6 0 7.325641 2.267556 -0.409859 5 6 0 8.018168 0.990524 -0.797047 6 1 0 5.341350 2.873166 0.245588 7 1 0 7.506148 3.026529 -1.185523 8 1 0 9.059819 1.012536 -1.094133 9 1 0 6.086861 0.761511 1.382509 10 8 0 6.080428 -0.344419 -0.374830 11 8 0 4.202836 0.503449 0.580103 12 8 0 5.185521 2.060274 -1.601666 13 1 0 5.352313 1.195204 -2.010786 14 8 0 7.869390 2.676956 0.846681 15 1 0 7.568060 3.584306 1.019828 16 6 0 8.057973 -1.460491 -1.195999 17 8 0 7.241168 -2.520810 -1.057099 18 8 0 9.194609 -1.516123 -1.613566 19 6 0 7.804442 -3.790938 -1.433971 20 1 0 8.083974 -3.783722 -2.490433 21 1 0 8.689355 -4.006453 -0.830448 22 1 0 7.018649 -4.521196 -1.244600 23 6 0 2.604521 0.208007 2.367005 24 6 0 1.433992 -0.272281 0.323046 25 6 0 2.294893 -1.524283 -0.034645 26 6 0 3.392732 -1.752577 1.032925 27 6 0 3.810770 -0.400431 1.628610 28 1 0 2.551476 -0.247423 3.362525 29 1 0 2.769892 -1.328112 -0.999538 30 1 0 2.928981 -2.318429 1.855312 31 1 0 4.639152 -0.532035 2.330182 32 1 0 1.910686 0.611805 -0.114922 33 8 0 1.356851 -0.108309 1.742669 34 8 0 0.149991 -0.340095 -0.233834 35 8 0 1.518460 -2.699700 -0.238224 36 1 0 1.340039 -3.113452 0.621554 37 8 0 4.461115 -2.550990 0.592901 38 1 0 5.058069 -2.016788 0.035504 39 6 0 2.809037 1.718895 2.587544 40 8 0 1.782848 2.515620 2.304391 41 8 0 3.859419 2.129612 3.028855 42 6 0 -2.068430 0.445077 0.282133 43 6 0 -3.613947 -1.007046 -0.815514 44 6 0 -3.095910 -2.043149 0.207832 45 6 0 -1.566321 -2.051548 0.208981 46 6 0 -1.002649 -0.630741 0.563569 47 1 0 -2.756720 0.458873 1.137992 48 1 0 -3.444501 -3.031696 -0.122288 49 1 0 -1.235781 -2.757083 0.988333 50 1 0 -0.751795 -0.583583 1.621489 51 1 0 -3.625309 -1.429702 -1.823573 52 8 0 -2.790209 0.146101 -0.910239 53 8 0 -4.917595 -0.670168 -0.400935 54 8 0 -3.534520 -1.762170 1.527152 55 1 0 -4.491500 -1.586476 1.480779 56 8 0 -1.184979 -2.486157 -1.072050 57 1 0 -0.207434 -2.459661 -1.085755 58 6 0 -1.467245 1.838690 0.192377 59 8 0 -2.013017 2.584133 -0.770667 60 8 0 -0.632180 2.252963 0.973178 61 6 0 -1.519714 3.937141 -0.876303 62 1 0 -2.062168 4.373366 -1.713941 63 1 0 -1.720070 4.484679 0.047193 64 1 0 -0.444888 3.930674 -1.068774 65 6 0 -7.287554 -0.482494 -0.835160 66 6 0 -6.968127 1.450621 0.575103 67 6 0 -5.875900 2.068669 -0.342782 68 6 0 -5.748259 1.287108 -1.659187 69 6 0 -5.856457 -0.216205 -1.392985 70 1 0 -7.938542 -0.729457 -1.679244 71 1 0 -4.913811 2.045887 0.187408 72 1 0 -6.617864 1.555419 -2.270132 73 1 0 -5.697852 -0.786631 -2.315500 74 1 0 -6.519470 0.805630 1.333878 75 8 0 -7.867461 0.648056 -0.225277 76 8 0 -7.705895 2.416097 1.221496 77 1 0 -7.776794 3.167871 0.604653 78 8 0 -6.235809 3.418475 -0.624820 79 1 0 -5.737551 3.672515 -1.419756 80 8 0 -4.621711 1.705611 -2.406054 81 1 0 -3.816036 1.456452 -1.908665 82 6 0 -7.246681 -1.699675 0.099478 83 8 0 -7.237914 -2.835053 -0.629233 84 8 0 -7.197387 -1.666046 1.307742 85 1 0 1.006980 2.022592 1.954618 86 6 0 -7.132067 -4.055298 0.127488 87 1 0 -7.971242 -4.147525 0.820888 88 1 0 -7.149551 -4.859000 -0.608384 89 1 0 -6.197553 -4.073429 0.695155 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1244630 0.0232609 0.0213641 Leave Link 202 at Thu Mar 27 06:38:27 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7760.8777064308 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:38:27 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= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 716 716 716 722 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:38:30 2014, MaxMem= 1048576000 cpu: 19.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:38:30 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= 0.000692 -0.000200 -0.001105 Rot= 1.000000 0.000098 0.000067 0.000017 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.87777948192 Leave Link 401 at Thu Mar 27 06:38:35 2014, MaxMem= 1048576000 cpu: 43.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.98088430925 DIIS: error= 3.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98088430925 IErMin= 1 ErrMin= 3.04D-04 ErrMax= 3.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-04 BMatP= 5.19D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.04D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.411 Goal= None Shift= 0.000 RMSDP=5.42D-05 MaxDP=2.59D-03 OVMax= 3.31D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 5.42D-05 CP: 1.00D+00 E= -2856.98178803182 Delta-E= -0.000903722566 Rises=F Damp=F DIIS: error= 4.77D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.98178803182 IErMin= 2 ErrMin= 4.77D-05 ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-06 BMatP= 5.19D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-01 0.105D+01 Coeff: -0.531D-01 0.105D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=8.82D-06 MaxDP=5.84D-04 DE=-9.04D-04 OVMax= 8.16D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.98169932433 Delta-E= 0.000088707488 Rises=F Damp=F DIIS: error= 9.96D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98169932433 IErMin= 1 ErrMin= 9.96D-05 ErrMax= 9.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-05 BMatP= 2.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.82D-06 MaxDP=5.84D-04 DE= 8.87D-05 OVMax= 1.79D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.74D-05 CP: 1.00D+00 E= -2856.98166705708 Delta-E= 0.000032267246 Rises=F Damp=F DIIS: error= 2.25D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.98169932433 IErMin= 1 ErrMin= 9.96D-05 ErrMax= 2.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-05 BMatP= 2.55D-05 IDIUse=3 WtCom= 4.00D-01 WtEn= 6.00D-01 Coeff-Com: 0.635D+00 0.365D+00 Coeff-En: 0.706D+00 0.294D+00 Coeff: 0.677D+00 0.323D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=8.03D-06 MaxDP=8.92D-04 DE= 3.23D-05 OVMax= 1.31D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.24D-06 CP: 1.00D+00 8.73D-01 E= -2856.98171904990 Delta-E= -0.000051992816 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.98171904990 IErMin= 3 ErrMin= 1.73D-05 ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-07 BMatP= 2.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D+00 0.828D-01 0.761D+00 Coeff: 0.156D+00 0.828D-01 0.761D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=1.52D-04 DE=-5.20D-05 OVMax= 2.17D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.01D-06 CP: 1.00D+00 8.72D-01 9.96D-01 E= -2856.98171890133 Delta-E= 0.000000148570 Rises=F Damp=F DIIS: error= 2.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2856.98171904990 IErMin= 3 ErrMin= 1.73D-05 ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 8.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.961D-03-0.416D-02 0.531D+00 0.473D+00 Coeff: 0.961D-03-0.416D-02 0.531D+00 0.473D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=8.55D-05 DE= 1.49D-07 OVMax= 1.22D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.90D-07 CP: 1.00D+00 8.76D-01 1.01D+00 4.95D-01 E= -2856.98171969204 Delta-E= -0.000000790713 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.98171969204 IErMin= 5 ErrMin= 1.24D-06 ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-09 BMatP= 8.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-02-0.349D-02 0.252D+00 0.237D+00 0.516D+00 Coeff: -0.233D-02-0.349D-02 0.252D+00 0.237D+00 0.516D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=8.93D-06 DE=-7.91D-07 OVMax= 9.28D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.17D-08 CP: 1.00D+00 8.76D-01 1.01D+00 4.94D-01 6.04D-01 E= -2856.98171969956 Delta-E= -0.000000007516 Rises=F Damp=F DIIS: error= 4.50D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.98171969956 IErMin= 6 ErrMin= 4.50D-07 ErrMax= 4.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-10 BMatP= 9.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-02-0.165D-02 0.106D+00 0.101D+00 0.284D+00 0.512D+00 Coeff: -0.134D-02-0.165D-02 0.106D+00 0.101D+00 0.284D+00 0.512D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.73D-08 MaxDP=3.10D-06 DE=-7.52D-09 OVMax= 3.66D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.96D-08 CP: 1.00D+00 8.76D-01 1.01D+00 4.94D-01 6.32D-01 CP: 7.39D-01 E= -2856.98171970012 Delta-E= -0.000000000564 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.98171970012 IErMin= 7 ErrMin= 2.37D-07 ErrMax= 2.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-11 BMatP= 7.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-03-0.544D-03 0.317D-01 0.307D-01 0.102D+00 0.289D+00 Coeff-Com: 0.547D+00 Coeff: -0.495D-03-0.544D-03 0.317D-01 0.307D-01 0.102D+00 0.289D+00 Coeff: 0.547D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=1.28D-06 DE=-5.64D-10 OVMax= 1.70D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.98D-09 CP: 1.00D+00 8.76D-01 1.01D+00 4.94D-01 6.38D-01 CP: 7.79D-01 7.76D-01 E= -2856.98171970021 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.98171970021 IErMin= 8 ErrMin= 1.26D-07 ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 8.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-04-0.421D-04 0.540D-03 0.745D-03 0.116D-01 0.862D-01 Coeff-Com: 0.347D+00 0.554D+00 Coeff: -0.642D-04-0.421D-04 0.540D-03 0.745D-03 0.116D-01 0.862D-01 Coeff: 0.347D+00 0.554D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.50D-09 MaxDP=5.40D-07 DE=-8.37D-11 OVMax= 7.24D-07 SCF Done: E(RB3LYP) = -2856.98171970 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0086 KE= 2.832527140868D+03 PE=-2.221450343058D+04 EE= 8.764116863580D+03 Leave Link 502 at Thu Mar 27 06:41:30 2014, MaxMem= 1048576000 cpu: 1393.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 06:41:31 2014, MaxMem= 1048576000 cpu: 4.3 (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 Thu Mar 27 06:41:31 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 06:42:25 2014, MaxMem= 1048576000 cpu: 429.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.87583828D-01-1.17222757D+00-1.11701299D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211073 0.000072753 -0.000032848 2 6 -0.000159820 0.000332331 0.000122737 3 6 -0.000103932 -0.000073257 -0.000081302 4 6 -0.000019720 -0.000022176 -0.000043025 5 6 -0.000023034 -0.000121839 -0.000014407 6 1 -0.000062134 0.000082564 0.000177596 7 1 0.000090597 0.000062953 -0.000000553 8 1 0.000070193 0.000012162 -0.000076574 9 1 0.000191226 0.000062698 0.000020254 10 8 -0.000167451 -0.000394651 -0.000100201 11 8 0.000149915 0.000038860 0.000004532 12 8 0.000144682 -0.000076816 0.000098799 13 1 -0.000048431 -0.000026802 -0.000036771 14 8 -0.000059835 -0.000018258 -0.000003906 15 1 -0.000012371 -0.000028615 -0.000003684 16 6 -0.000156046 0.000351449 0.000182181 17 8 -0.000138285 -0.000158200 0.000051042 18 8 0.000231991 -0.000061874 -0.000120649 19 6 0.000045239 0.000028309 -0.000003517 20 1 0.000010466 0.000026686 -0.000075244 21 1 0.000070308 -0.000015742 0.000062594 22 1 -0.000106217 -0.000032023 0.000040850 23 6 -0.000315369 0.000027460 0.000121209 24 6 -0.000295471 -0.000327083 -0.000127491 25 6 0.000331957 0.000139496 0.000088980 26 6 -0.000038636 0.000056981 0.000000490 27 6 -0.000037481 -0.000286461 -0.000385637 28 1 -0.000018399 -0.000068705 0.000102649 29 1 0.000189504 0.000020412 -0.000099198 30 1 -0.000037000 -0.000037291 0.000181861 31 1 0.000135802 0.000124857 0.000106949 32 1 -0.000001468 0.000232183 0.000035749 33 8 0.000225697 0.000043300 0.000088007 34 8 -0.000018262 0.000022384 -0.000053662 35 8 -0.000453687 -0.000263031 0.000059209 36 1 0.000197079 -0.000073884 0.000002067 37 8 -0.000052004 0.000042764 0.000037291 38 1 -0.000064035 0.000021001 -0.000295459 39 6 -0.000387104 -0.000100147 -0.000540664 40 8 0.000222171 0.000040450 -0.000088994 41 8 0.000425505 0.000142792 0.000425850 42 6 0.000446439 0.000127018 0.000255813 43 6 -0.000583580 -0.000020060 0.000205915 44 6 0.000027459 0.000168420 0.000262420 45 6 -0.000242768 -0.000275876 0.000022258 46 6 -0.000115529 0.000639669 0.000044114 47 1 0.000098014 0.000064194 0.000017030 48 1 -0.000138233 -0.000134292 0.000007227 49 1 0.000081892 -0.000021335 0.000046846 50 1 0.000067077 -0.000049781 0.000095943 51 1 0.000054783 0.000003216 -0.000218610 52 8 0.000305854 0.000015159 -0.000562813 53 8 -0.000138954 -0.000272086 -0.000294429 54 8 0.000314045 -0.000040470 -0.000241043 55 1 -0.000099804 -0.000166470 -0.000108400 56 8 0.000185405 0.000031368 0.000184049 57 1 0.000019133 0.000045860 -0.000130644 58 6 -0.001312688 -0.000009447 0.000565506 59 8 0.000242358 -0.000111388 -0.000310962 60 8 0.000762599 -0.000038340 -0.000017454 61 6 -0.000007939 0.000113792 -0.000004124 62 1 -0.000058632 -0.000038766 -0.000094252 63 1 0.000010748 0.000011288 0.000095327 64 1 0.000057356 0.000016265 -0.000034975 65 6 0.000576962 -0.000466563 -0.000383885 66 6 0.000313158 0.000647384 0.000035914 67 6 -0.000014524 -0.000158847 -0.000012860 68 6 0.000195182 0.000395292 -0.000182098 69 6 0.000283090 0.000052492 0.000792909 70 1 0.000067459 -0.000046730 -0.000256929 71 1 0.000089073 0.000000419 -0.000004034 72 1 -0.000109467 0.000001535 -0.000081741 73 1 -0.000044839 -0.000055094 -0.000267767 74 1 0.000111762 -0.000114890 0.000117911 75 8 -0.000516772 -0.000077759 0.000468991 76 8 -0.000345933 -0.000196808 -0.000088391 77 1 0.000186064 0.000030274 0.000084285 78 8 -0.000132828 -0.000032683 -0.000233537 79 1 0.000094723 -0.000008072 0.000186271 80 8 -0.000355300 -0.000109576 0.000098624 81 1 -0.000053883 -0.000084388 -0.000159329 82 6 -0.000348793 0.000155805 -0.000822021 83 8 -0.000032222 0.000008804 0.000143488 84 8 0.000164299 0.000127463 0.000734109 85 1 -0.000253989 0.000009705 0.000235734 86 6 0.000054979 0.000015501 0.000063314 87 1 -0.000092169 0.000025661 0.000037682 88 1 -0.000014795 -0.000018574 -0.000131872 89 1 0.000036516 0.000043722 0.000013378 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312688 RMS 0.000223846 Leave Link 716 at Thu Mar 27 06:42:25 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000889013 RMS 0.000143722 Search for a local minimum. Step number 19 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14372D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 DE= -4.48D-05 DEPred=-5.94D-05 R= 7.54D-01 TightC=F SS= 1.41D+00 RLast= 7.86D-02 DXNew= 9.7488D-01 2.3580D-01 Trust test= 7.54D-01 RLast= 7.86D-02 DXMaxT set to 5.80D-01 ITU= 1 0 1 0 1 0 -1 1 1 1 1 0 -1 1 0 0 -1 1 0 Eigenvalues --- 0.00103 0.00269 0.00331 0.00389 0.00440 Eigenvalues --- 0.00542 0.00562 0.00618 0.00714 0.00741 Eigenvalues --- 0.00853 0.00976 0.01038 0.01086 0.01154 Eigenvalues --- 0.01269 0.01282 0.01303 0.01348 0.01379 Eigenvalues --- 0.01392 0.01429 0.01432 0.01475 0.01499 Eigenvalues --- 0.01522 0.01531 0.01550 0.01559 0.01653 Eigenvalues --- 0.01693 0.01839 0.01876 0.02006 0.02122 Eigenvalues --- 0.02145 0.02168 0.02231 0.02321 0.02572 Eigenvalues --- 0.02919 0.03006 0.03112 0.03250 0.03552 Eigenvalues --- 0.03722 0.03801 0.04013 0.04211 0.04296 Eigenvalues --- 0.04309 0.04356 0.04535 0.04626 0.04664 Eigenvalues --- 0.04723 0.04813 0.04824 0.04914 0.04997 Eigenvalues --- 0.05013 0.05077 0.05155 0.05263 0.05317 Eigenvalues --- 0.05360 0.05476 0.05637 0.05678 0.05777 Eigenvalues --- 0.05868 0.05892 0.06031 0.06103 0.06231 Eigenvalues --- 0.06353 0.06436 0.06556 0.06660 0.06697 Eigenvalues --- 0.06823 0.06872 0.06945 0.07008 0.07114 Eigenvalues --- 0.07146 0.07220 0.07554 0.07715 0.07854 Eigenvalues --- 0.07926 0.08050 0.08660 0.08871 0.09394 Eigenvalues --- 0.09570 0.09698 0.10234 0.10255 0.10259 Eigenvalues --- 0.10326 0.10666 0.10699 0.10721 0.11298 Eigenvalues --- 0.11514 0.11625 0.11965 0.12697 0.12995 Eigenvalues --- 0.13426 0.14560 0.15840 0.15897 0.15931 Eigenvalues --- 0.15984 0.15995 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16011 0.16028 0.16043 0.16097 0.16136 Eigenvalues --- 0.16286 0.16367 0.16696 0.16768 0.17014 Eigenvalues --- 0.17241 0.17622 0.17940 0.18138 0.18438 Eigenvalues --- 0.19318 0.19415 0.19710 0.19894 0.19935 Eigenvalues --- 0.20062 0.20543 0.21016 0.21402 0.21491 Eigenvalues --- 0.21958 0.22552 0.23497 0.23859 0.24897 Eigenvalues --- 0.24970 0.24994 0.24998 0.24999 0.25018 Eigenvalues --- 0.25049 0.25120 0.25278 0.25350 0.25770 Eigenvalues --- 0.26049 0.26168 0.26524 0.26730 0.26824 Eigenvalues --- 0.27274 0.27449 0.27664 0.27726 0.27794 Eigenvalues --- 0.28261 0.28439 0.28772 0.29082 0.29845 Eigenvalues --- 0.30339 0.30359 0.30518 0.30546 0.30630 Eigenvalues --- 0.30634 0.30671 0.30725 0.30763 0.30849 Eigenvalues --- 0.30921 0.31025 0.31064 0.31141 0.31172 Eigenvalues --- 0.31241 0.31327 0.31348 0.31570 0.31753 Eigenvalues --- 0.31766 0.31783 0.31803 0.31878 0.31925 Eigenvalues --- 0.31931 0.31939 0.31951 0.32274 0.32551 Eigenvalues --- 0.33475 0.34035 0.35497 0.36432 0.37487 Eigenvalues --- 0.38177 0.38782 0.39514 0.40086 0.40302 Eigenvalues --- 0.40694 0.40847 0.40973 0.41183 0.41449 Eigenvalues --- 0.41638 0.42130 0.42436 0.42644 0.42987 Eigenvalues --- 0.43324 0.43795 0.44021 0.44280 0.44578 Eigenvalues --- 0.45015 0.45518 0.46703 0.47415 0.51109 Eigenvalues --- 0.52050 0.52168 0.52499 0.53146 0.53184 Eigenvalues --- 0.53326 0.53514 0.53615 0.54054 0.54113 Eigenvalues --- 0.54126 0.54190 0.54415 0.54514 0.61067 Eigenvalues --- 0.64093 0.84373 0.88663 0.89870 0.90404 Eigenvalues --- 0.91426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.11777453D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.02D-04 SmlDif= 1.00D-05 RMS Error= 0.3767934554D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.80457 0.20719 0.05475 -0.05778 -0.00873 Iteration 1 RMS(Cart)= 0.01362710 RMS(Int)= 0.00004082 Iteration 2 RMS(Cart)= 0.00007050 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 ITry= 1 IFail=0 DXMaxC= 7.17D-02 DCOld= 1.00D+10 DXMaxT= 5.80D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53446 -0.00006 0.00000 -0.00002 -0.00001 2.53445 R2 2.59729 0.00016 -0.00006 0.00060 0.00055 2.59783 R3 2.82600 -0.00017 0.00008 -0.00069 -0.00061 2.82539 R4 2.88284 -0.00015 -0.00001 0.00023 0.00023 2.88307 R5 2.07374 0.00011 0.00000 0.00041 0.00041 2.07414 R6 2.74994 0.00021 -0.00017 0.00079 0.00062 2.75056 R7 2.60621 -0.00001 -0.00004 0.00023 0.00019 2.60640 R8 2.92551 0.00004 -0.00008 0.00062 0.00053 2.92605 R9 2.06767 0.00018 -0.00008 0.00076 0.00069 2.06836 R10 2.67428 -0.00010 -0.00001 -0.00002 -0.00003 2.67425 R11 2.84108 0.00007 -0.00004 0.00025 0.00021 2.84130 R12 2.07894 0.00006 0.00001 0.00025 0.00026 2.07920 R13 2.70050 -0.00005 0.00007 -0.00072 -0.00065 2.69985 R14 2.04735 0.00009 -0.00005 0.00047 0.00042 2.04777 R15 2.71890 -0.00006 -0.00007 0.00026 0.00019 2.71909 R16 1.83561 0.00003 -0.00001 0.00000 -0.00001 1.83560 R17 1.83611 -0.00002 0.00001 -0.00014 -0.00013 1.83598 R18 2.54289 0.00020 -0.00003 0.00047 0.00044 2.54333 R19 2.29070 0.00026 -0.00005 0.00044 0.00039 2.29109 R20 2.72051 0.00000 0.00001 0.00002 0.00002 2.72053 R21 2.06517 0.00008 -0.00004 0.00044 0.00040 2.06557 R22 2.06470 0.00009 -0.00005 0.00048 0.00043 2.06513 R23 2.05851 0.00011 -0.00005 0.00057 0.00052 2.05903 R24 2.90948 0.00032 -0.00021 0.00081 0.00060 2.91008 R25 2.07120 0.00012 -0.00007 0.00078 0.00071 2.07191 R26 2.70339 0.00001 0.00009 -0.00025 -0.00016 2.70323 R27 2.91119 0.00009 -0.00002 0.00004 0.00003 2.91122 R28 2.94979 0.00012 0.00001 0.00086 0.00087 2.95066 R29 2.07066 0.00017 -0.00004 0.00064 0.00059 2.07126 R30 2.70447 0.00022 -0.00003 -0.00027 -0.00031 2.70416 R31 2.64789 -0.00003 0.00007 0.00022 0.00029 2.64818 R32 2.92577 -0.00022 0.00007 -0.00114 -0.00107 2.92470 R33 2.06588 0.00017 -0.00012 0.00108 0.00095 2.06683 R34 2.68972 0.00041 -0.00006 0.00019 0.00013 2.68985 R35 2.90176 -0.00002 0.00013 -0.00023 -0.00009 2.90166 R36 2.08005 0.00017 -0.00010 0.00098 0.00088 2.08093 R37 2.65406 -0.00004 0.00002 -0.00020 -0.00018 2.65387 R38 2.06641 0.00016 -0.00007 0.00068 0.00062 2.06703 R39 2.70495 -0.00015 -0.00001 -0.00050 -0.00050 2.70445 R40 1.83434 0.00000 0.00002 -0.00032 -0.00030 1.83405 R41 1.84422 0.00014 -0.00001 0.00012 0.00011 1.84432 R42 2.51270 0.00002 -0.00003 0.00001 -0.00002 2.51268 R43 2.28863 0.00057 -0.00010 0.00080 0.00070 2.28933 R44 1.85866 0.00011 -0.00005 0.00016 0.00011 1.85876 R45 2.91072 -0.00011 0.00004 -0.00031 -0.00027 2.91044 R46 2.07563 -0.00005 -0.00001 0.00036 0.00035 2.07598 R47 2.69384 0.00067 -0.00015 0.00103 0.00089 2.69473 R48 2.87315 -0.00018 -0.00006 -0.00016 -0.00021 2.87294 R49 2.92090 0.00019 -0.00014 0.00046 0.00033 2.92123 R50 2.06573 0.00020 -0.00007 0.00067 0.00060 2.06633 R51 2.68399 0.00053 -0.00016 0.00100 0.00084 2.68482 R52 2.66234 -0.00005 0.00006 0.00000 0.00005 2.66240 R53 2.89055 -0.00005 0.00002 0.00015 0.00017 2.89071 R54 2.07674 0.00016 -0.00008 0.00069 0.00061 2.07735 R55 2.68044 -0.00043 0.00008 -0.00037 -0.00029 2.68015 R56 2.96522 0.00020 -0.00030 0.00114 0.00084 2.96606 R57 2.08250 0.00007 0.00002 0.00017 0.00019 2.08269 R58 2.65595 -0.00002 0.00002 0.00010 0.00012 2.65607 R59 2.05655 0.00011 -0.00006 0.00048 0.00042 2.05696 R60 2.71996 -0.00013 0.00009 -0.00014 -0.00005 2.71991 R61 1.84074 0.00007 -0.00006 0.00026 0.00021 1.84095 R62 1.84815 0.00002 0.00005 -0.00004 0.00002 1.84817 R63 2.52192 0.00014 -0.00006 0.00060 0.00054 2.52246 R64 2.29787 0.00050 -0.00012 0.00086 0.00075 2.29862 R65 2.72876 0.00010 -0.00006 0.00028 0.00022 2.72898 R66 2.05814 0.00009 -0.00004 0.00049 0.00045 2.05859 R67 2.06386 0.00009 -0.00004 0.00042 0.00038 2.06424 R68 2.06347 0.00006 -0.00005 0.00050 0.00046 2.06393 R69 2.94586 -0.00018 -0.00001 -0.00004 -0.00005 2.94582 R70 2.06772 0.00017 -0.00005 0.00059 0.00054 2.06826 R71 2.66337 0.00038 -0.00016 0.00073 0.00057 2.66393 R72 2.90105 -0.00027 0.00001 -0.00004 -0.00003 2.90102 R73 2.93818 0.00003 0.00003 0.00020 0.00023 2.93841 R74 2.06408 0.00020 -0.00006 0.00069 0.00063 2.06471 R75 2.73424 0.00021 -0.00016 0.00113 0.00097 2.73522 R76 2.60088 -0.00003 0.00001 0.00009 0.00010 2.60097 R77 2.90309 0.00012 0.00000 -0.00015 -0.00015 2.90294 R78 2.07632 0.00008 -0.00004 0.00040 0.00036 2.07669 R79 2.69315 -0.00002 -0.00003 0.00023 0.00020 2.69335 R80 2.89228 0.00020 -0.00003 0.00022 0.00019 2.89247 R81 2.07135 0.00013 -0.00007 0.00077 0.00070 2.07205 R82 2.67386 -0.00035 0.00010 -0.00077 -0.00067 2.67318 R83 2.07145 0.00025 -0.00012 0.00088 0.00076 2.07221 R84 1.84254 -0.00004 -0.00001 0.00013 0.00011 1.84266 R85 1.83675 -0.00011 0.00005 -0.00028 -0.00023 1.83652 R86 1.85018 -0.00010 0.00000 -0.00001 -0.00001 1.85018 R87 2.54951 -0.00013 0.00004 0.00010 0.00014 2.54965 R88 2.28607 0.00074 -0.00012 0.00082 0.00070 2.28677 R89 2.72070 -0.00007 -0.00001 -0.00004 -0.00005 2.72065 R90 2.06450 0.00009 -0.00005 0.00053 0.00047 2.06497 R91 2.05950 0.00010 -0.00005 0.00056 0.00051 2.06001 R92 2.06654 0.00004 -0.00003 0.00037 0.00034 2.06689 A1 2.15306 0.00009 -0.00003 0.00010 0.00007 2.15312 A2 2.13147 0.00005 -0.00002 0.00047 0.00045 2.13192 A3 1.99853 -0.00014 0.00005 -0.00057 -0.00052 1.99801 A4 1.91928 -0.00005 0.00031 -0.00143 -0.00112 1.91816 A5 1.89227 0.00009 0.00002 0.00012 0.00015 1.89242 A6 1.94365 0.00001 -0.00012 0.00078 0.00066 1.94431 A7 1.88580 -0.00006 0.00004 -0.00074 -0.00070 1.88510 A8 1.96185 0.00011 -0.00008 0.00056 0.00048 1.96233 A9 1.85785 -0.00011 -0.00018 0.00072 0.00054 1.85839 A10 1.87751 -0.00001 0.00007 -0.00031 -0.00024 1.87727 A11 1.89390 -0.00002 0.00006 -0.00007 -0.00002 1.89388 A12 1.95740 -0.00002 0.00001 0.00004 0.00006 1.95746 A13 1.91397 0.00002 0.00008 -0.00040 -0.00032 1.91366 A14 1.95543 -0.00001 -0.00004 0.00001 -0.00004 1.95540 A15 1.86483 0.00005 -0.00017 0.00072 0.00055 1.86538 A16 1.93258 0.00005 0.00000 0.00030 0.00029 1.93287 A17 1.87073 0.00005 -0.00017 0.00095 0.00078 1.87151 A18 1.94635 -0.00009 0.00010 -0.00071 -0.00061 1.94574 A19 1.90588 -0.00001 0.00003 -0.00029 -0.00026 1.90561 A20 1.86975 -0.00001 0.00006 -0.00026 -0.00020 1.86955 A21 1.93894 0.00001 -0.00001 0.00001 0.00000 1.93894 A22 2.12710 -0.00004 0.00005 -0.00012 -0.00006 2.12703 A23 2.06593 0.00002 0.00001 0.00003 0.00004 2.06597 A24 2.09005 0.00002 -0.00006 0.00006 -0.00001 2.09005 A25 2.00594 -0.00015 -0.00001 -0.00047 -0.00048 2.00547 A26 2.04944 -0.00020 -0.00017 0.00001 -0.00016 2.04928 A27 1.87949 0.00009 -0.00017 0.00082 0.00065 1.88014 A28 1.88202 -0.00002 0.00002 0.00001 0.00003 1.88205 A29 1.94602 -0.00010 0.00012 -0.00053 -0.00041 1.94561 A30 2.16161 0.00011 -0.00002 0.00052 0.00050 2.16211 A31 2.17556 -0.00001 -0.00010 0.00002 -0.00008 2.17547 A32 2.01603 0.00004 0.00001 0.00011 0.00012 2.01616 A33 1.92551 -0.00003 0.00002 -0.00025 -0.00023 1.92528 A34 1.92444 0.00001 -0.00001 0.00001 0.00000 1.92443 A35 1.83765 -0.00008 0.00009 -0.00058 -0.00049 1.83716 A36 1.90511 0.00003 -0.00003 0.00031 0.00028 1.90540 A37 1.93585 0.00004 -0.00004 0.00032 0.00028 1.93613 A38 1.93477 0.00002 -0.00002 0.00016 0.00014 1.93491 A39 1.88527 0.00000 -0.00021 0.00039 0.00018 1.88545 A40 1.96775 -0.00008 0.00008 0.00055 0.00062 1.96838 A41 1.93075 -0.00006 -0.00011 -0.00031 -0.00042 1.93032 A42 1.83622 0.00002 -0.00009 0.00030 0.00021 1.83643 A43 1.85868 -0.00003 0.00007 -0.00079 -0.00072 1.85797 A44 1.97699 0.00015 0.00023 -0.00015 0.00008 1.97708 A45 1.89190 0.00016 0.00009 0.00086 0.00095 1.89285 A46 1.92722 -0.00016 0.00002 0.00026 0.00027 1.92749 A47 1.95573 -0.00029 -0.00038 -0.00180 -0.00218 1.95355 A48 1.90444 -0.00004 0.00004 -0.00051 -0.00047 1.90397 A49 1.85339 0.00000 0.00025 -0.00006 0.00019 1.85358 A50 1.92878 0.00034 0.00000 0.00125 0.00126 1.93003 A51 1.92979 0.00008 0.00005 0.00064 0.00070 1.93049 A52 1.87335 0.00003 -0.00009 -0.00005 -0.00014 1.87320 A53 1.97608 -0.00005 0.00017 -0.00188 -0.00171 1.97438 A54 1.90388 -0.00008 0.00009 -0.00050 -0.00041 1.90347 A55 1.94299 -0.00006 -0.00016 0.00030 0.00014 1.94313 A56 1.83275 0.00008 -0.00006 0.00154 0.00148 1.83422 A57 1.90783 0.00011 0.00025 -0.00038 -0.00013 1.90770 A58 1.86735 0.00006 -0.00008 0.00068 0.00060 1.86796 A59 1.99018 -0.00030 0.00007 -0.00113 -0.00106 1.98912 A60 1.85203 -0.00012 0.00019 -0.00198 -0.00179 1.85024 A61 1.99877 0.00014 -0.00013 0.00136 0.00124 2.00001 A62 1.83624 0.00010 -0.00032 0.00141 0.00109 1.83733 A63 1.89097 0.00013 0.00009 -0.00025 -0.00016 1.89081 A64 1.92269 0.00002 -0.00013 0.00228 0.00215 1.92484 A65 1.91424 -0.00013 -0.00003 -0.00117 -0.00119 1.91304 A66 1.89731 -0.00009 0.00025 -0.00062 -0.00037 1.89694 A67 1.91068 0.00000 -0.00002 -0.00086 -0.00088 1.90980 A68 1.92746 0.00007 -0.00017 0.00060 0.00043 1.92789 A69 1.99461 0.00011 0.00007 0.00031 0.00038 1.99499 A70 2.12507 0.00017 0.00017 0.00078 0.00095 2.12602 A71 1.90242 -0.00009 0.00009 -0.00007 0.00002 1.90244 A72 1.91036 -0.00003 -0.00008 0.00021 0.00013 1.91049 A73 2.04285 0.00027 0.00000 0.00103 0.00101 2.04387 A74 2.09429 -0.00017 0.00008 -0.00108 -0.00101 2.09328 A75 2.14569 -0.00010 -0.00014 -0.00005 -0.00020 2.14549 A76 1.96510 0.00022 -0.00019 0.00135 0.00116 1.96626 A77 1.87549 -0.00004 0.00005 0.00017 0.00022 1.87571 A78 1.93552 -0.00011 0.00027 -0.00098 -0.00071 1.93481 A79 1.95778 0.00009 0.00019 -0.00015 0.00005 1.95782 A80 1.91464 0.00009 -0.00009 0.00063 0.00054 1.91518 A81 1.85695 -0.00002 -0.00016 0.00035 0.00019 1.85714 A82 1.92098 0.00000 -0.00028 0.00007 -0.00021 1.92077 A83 1.93355 0.00001 -0.00008 -0.00008 -0.00016 1.93339 A84 1.97579 -0.00012 -0.00006 0.00076 0.00069 1.97648 A85 1.84999 -0.00019 0.00010 -0.00075 -0.00065 1.84934 A86 1.83221 -0.00003 0.00023 -0.00097 -0.00074 1.83146 A87 1.93286 0.00010 0.00006 0.00023 0.00029 1.93314 A88 1.94137 0.00024 -0.00025 0.00086 0.00061 1.94199 A89 1.91700 0.00007 -0.00007 0.00053 0.00046 1.91745 A90 1.87317 -0.00004 -0.00006 0.00007 0.00002 1.87318 A91 1.95993 0.00009 -0.00005 0.00012 0.00008 1.96001 A92 1.88860 0.00006 0.00003 -0.00001 0.00002 1.88862 A93 1.88558 -0.00011 0.00011 -0.00007 0.00004 1.88562 A94 1.93854 -0.00006 0.00004 -0.00064 -0.00061 1.93793 A95 1.93309 0.00015 0.00001 0.00048 0.00049 1.93358 A96 1.87967 0.00000 0.00006 0.00043 0.00050 1.88017 A97 1.84662 0.00005 -0.00012 0.00077 0.00065 1.84726 A98 1.88825 -0.00005 0.00001 -0.00064 -0.00063 1.88762 A99 1.96980 -0.00016 -0.00011 -0.00035 -0.00046 1.96934 A100 1.94468 0.00003 0.00015 -0.00062 -0.00047 1.94422 A101 1.88975 0.00019 0.00005 0.00155 0.00160 1.89136 A102 1.92542 -0.00036 -0.00005 -0.00359 -0.00364 1.92178 A103 1.92530 0.00006 0.00008 0.00020 0.00027 1.92557 A104 1.92046 0.00011 -0.00009 0.00115 0.00106 1.92152 A105 1.88268 0.00005 -0.00008 0.00166 0.00159 1.88426 A106 1.91954 -0.00002 0.00008 -0.00080 -0.00073 1.91881 A107 1.99123 0.00008 0.00023 -0.00048 -0.00026 1.99097 A108 2.06709 0.00089 -0.00005 0.00036 0.00030 2.06739 A109 1.87051 -0.00024 -0.00011 0.00020 0.00009 1.87060 A110 1.85001 0.00020 -0.00005 0.00167 0.00162 1.85163 A111 1.97457 -0.00005 0.00002 -0.00017 -0.00014 1.97442 A112 2.14828 0.00002 0.00027 0.00034 0.00062 2.14890 A113 2.15786 0.00006 0.00004 -0.00005 -0.00001 2.15785 A114 2.02246 0.00024 -0.00014 0.00129 0.00115 2.02361 A115 1.83527 -0.00011 0.00009 -0.00072 -0.00063 1.83464 A116 1.92327 -0.00001 -0.00011 0.00040 0.00029 1.92356 A117 1.92156 0.00004 0.00003 -0.00009 -0.00006 1.92150 A118 1.93709 0.00008 -0.00004 0.00045 0.00041 1.93750 A119 1.93592 0.00000 -0.00003 0.00018 0.00015 1.93607 A120 1.90985 0.00000 0.00005 -0.00022 -0.00017 1.90968 A121 1.88461 -0.00014 0.00018 -0.00078 -0.00059 1.88402 A122 1.97747 0.00009 -0.00003 -0.00010 -0.00013 1.97733 A123 1.90588 0.00028 -0.00037 0.00218 0.00181 1.90770 A124 1.84426 0.00008 -0.00012 0.00062 0.00051 1.84477 A125 1.88235 0.00008 -0.00003 -0.00008 -0.00012 1.88224 A126 1.96438 -0.00041 0.00037 -0.00190 -0.00153 1.96285 A127 1.93508 -0.00002 0.00011 -0.00031 -0.00020 1.93488 A128 1.90769 -0.00014 -0.00005 0.00018 0.00013 1.90782 A129 1.95516 0.00027 -0.00008 0.00064 0.00056 1.95572 A130 1.88814 0.00007 0.00004 -0.00026 -0.00022 1.88792 A131 1.88406 -0.00005 -0.00015 0.00095 0.00080 1.88485 A132 1.89201 -0.00012 0.00013 -0.00124 -0.00111 1.89090 A133 1.94121 0.00011 0.00002 -0.00074 -0.00073 1.94049 A134 1.89864 -0.00003 -0.00003 0.00053 0.00051 1.89915 A135 1.89222 -0.00002 0.00009 -0.00019 -0.00010 1.89212 A136 1.90730 -0.00003 -0.00002 0.00038 0.00036 1.90766 A137 1.91055 -0.00007 -0.00012 0.00056 0.00044 1.91099 A138 1.91375 0.00003 0.00006 -0.00055 -0.00049 1.91325 A139 1.92281 -0.00003 0.00002 -0.00073 -0.00072 1.92209 A140 1.86206 0.00005 0.00001 -0.00005 -0.00004 1.86202 A141 1.94764 0.00015 0.00004 0.00018 0.00022 1.94785 A142 1.85593 0.00002 0.00009 -0.00062 -0.00053 1.85541 A143 2.02484 -0.00010 0.00002 0.00073 0.00074 2.02559 A144 1.83905 -0.00009 -0.00017 0.00045 0.00028 1.83933 A145 1.87371 -0.00022 -0.00024 0.00087 0.00064 1.87435 A146 1.96444 0.00039 -0.00025 0.00176 0.00151 1.96595 A147 1.89816 0.00000 0.00005 -0.00005 0.00000 1.89816 A148 1.87017 -0.00010 0.00010 -0.00125 -0.00116 1.86901 A149 1.92313 0.00002 0.00007 -0.00012 -0.00005 1.92308 A150 1.93320 -0.00010 0.00025 -0.00117 -0.00092 1.93229 A151 2.01370 -0.00002 -0.00003 0.00012 0.00008 2.01378 A152 1.85743 -0.00005 0.00011 -0.00059 -0.00049 1.85694 A153 1.85453 -0.00007 0.00001 -0.00024 -0.00023 1.85430 A154 1.88783 0.00009 0.00003 0.00021 0.00024 1.88807 A155 1.91620 0.00015 -0.00011 0.00050 0.00038 1.91658 A156 2.19829 -0.00020 0.00005 0.00023 0.00027 2.19857 A157 2.16832 0.00005 0.00006 -0.00087 -0.00081 2.16751 A158 2.01512 0.00004 -0.00003 0.00028 0.00025 2.01537 A159 1.92695 -0.00004 0.00003 -0.00026 -0.00023 1.92672 A160 1.84311 -0.00012 0.00011 -0.00073 -0.00063 1.84248 A161 1.92806 -0.00003 -0.00002 0.00013 0.00010 1.92816 A162 1.93262 0.00006 -0.00002 0.00015 0.00013 1.93275 A163 1.90238 0.00005 -0.00005 0.00037 0.00032 1.90270 A164 1.93048 0.00007 -0.00004 0.00032 0.00028 1.93076 D1 -0.01664 0.00006 -0.00057 0.00376 0.00319 -0.01345 D2 3.10941 0.00002 -0.00017 0.00121 0.00105 3.11046 D3 3.10663 0.00010 -0.00062 0.00373 0.00310 3.10973 D4 -0.05050 0.00006 -0.00022 0.00118 0.00096 -0.04954 D5 -0.34199 0.00000 0.00021 -0.00296 -0.00275 -0.34474 D6 2.81665 -0.00004 0.00026 -0.00294 -0.00268 2.81397 D7 3.11934 -0.00007 0.00008 -0.00051 -0.00043 3.11891 D8 -0.02311 -0.00004 0.00019 0.00025 0.00043 -0.02268 D9 -0.03907 -0.00003 0.00003 -0.00053 -0.00051 -0.03958 D10 3.10166 0.00000 0.00013 0.00022 0.00036 3.10202 D11 0.92489 -0.00003 0.00027 -0.00146 -0.00119 0.92369 D12 -1.14458 -0.00004 0.00010 -0.00078 -0.00067 -1.14526 D13 3.08271 -0.00007 0.00027 -0.00165 -0.00137 3.08133 D14 -1.13342 0.00001 0.00003 0.00017 0.00020 -1.13321 D15 3.08030 0.00001 -0.00014 0.00086 0.00072 3.08102 D16 1.02440 -0.00003 0.00003 -0.00001 0.00003 1.02443 D17 3.11142 0.00008 0.00030 -0.00122 -0.00092 3.11050 D18 1.04196 0.00008 0.00014 -0.00054 -0.00040 1.04155 D19 -1.01394 0.00004 0.00031 -0.00141 -0.00110 -1.01504 D20 0.92082 0.00000 0.00004 0.00115 0.00118 0.92201 D21 -1.15869 0.00004 -0.00037 0.00320 0.00283 -1.15585 D22 3.01365 0.00000 -0.00019 0.00253 0.00234 3.01599 D23 -2.77461 -0.00015 -0.00058 -0.00325 -0.00384 -2.77845 D24 -0.61200 -0.00013 -0.00033 -0.00412 -0.00445 -0.61645 D25 1.44936 -0.00021 -0.00044 -0.00426 -0.00470 1.44467 D26 0.77937 -0.00004 -0.00037 0.00039 0.00002 0.77939 D27 2.85661 0.00001 -0.00044 0.00079 0.00034 2.85696 D28 -1.30088 -0.00001 -0.00051 0.00099 0.00048 -1.30040 D29 2.83588 -0.00006 -0.00022 -0.00009 -0.00031 2.83558 D30 -1.37006 -0.00001 -0.00029 0.00030 0.00001 -1.37005 D31 0.75563 -0.00003 -0.00035 0.00051 0.00015 0.75578 D32 -1.37965 0.00001 -0.00041 0.00056 0.00015 -1.37950 D33 0.69759 0.00005 -0.00048 0.00095 0.00047 0.69806 D34 2.82328 0.00004 -0.00054 0.00115 0.00061 2.82389 D35 -0.75448 0.00003 -0.00021 0.00479 0.00457 -0.74991 D36 1.35905 -0.00001 -0.00014 0.00442 0.00427 1.36332 D37 -2.82759 0.00004 -0.00018 0.00440 0.00422 -2.82338 D38 -0.23081 0.00001 0.00061 -0.00227 -0.00166 -0.23247 D39 2.92652 0.00005 0.00020 0.00031 0.00052 2.92704 D40 -2.28670 -0.00008 0.00081 -0.00343 -0.00262 -2.28932 D41 0.87064 -0.00004 0.00040 -0.00085 -0.00045 0.87019 D42 1.89506 -0.00008 0.00077 -0.00313 -0.00236 1.89270 D43 -1.23079 -0.00004 0.00036 -0.00055 -0.00019 -1.23097 D44 -1.22343 0.00001 -0.00003 -0.00220 -0.00223 -1.22566 D45 2.94255 0.00001 -0.00012 -0.00197 -0.00210 2.94046 D46 0.86230 0.00002 -0.00019 -0.00146 -0.00165 0.86065 D47 2.37044 -0.00003 -0.00007 0.00238 0.00231 2.37275 D48 -1.83933 -0.00005 0.00022 0.00280 0.00302 -1.83632 D49 0.28573 -0.00003 -0.00009 0.00426 0.00417 0.28989 D50 -3.13380 0.00003 -0.00007 0.00124 0.00116 -3.13264 D51 0.00866 0.00000 -0.00018 0.00047 0.00029 0.00895 D52 -1.06529 -0.00001 -0.00001 0.00014 0.00013 -1.06516 D53 1.04037 0.00001 -0.00004 0.00037 0.00033 1.04070 D54 3.12821 0.00000 -0.00002 0.00023 0.00021 3.12842 D55 -2.76326 0.00002 0.00020 0.00114 0.00133 -2.76192 D56 1.43053 -0.00003 0.00015 -0.00110 -0.00095 1.42958 D57 -0.67631 -0.00005 0.00021 -0.00093 -0.00072 -0.67703 D58 1.49859 0.00004 0.00039 0.00023 0.00061 1.49920 D59 -0.59082 -0.00001 0.00034 -0.00201 -0.00167 -0.59248 D60 -2.69765 -0.00003 0.00040 -0.00184 -0.00144 -2.69909 D61 -0.73527 -0.00005 0.00011 0.00024 0.00035 -0.73493 D62 -2.82468 -0.00010 0.00006 -0.00199 -0.00193 -2.82661 D63 1.35167 -0.00012 0.00012 -0.00182 -0.00170 1.34997 D64 -0.53722 0.00000 -0.00001 0.00246 0.00245 -0.53477 D65 -2.58774 0.00003 0.00025 0.00153 0.00178 -2.58596 D66 1.67216 -0.00002 0.00009 0.00237 0.00247 1.67463 D67 2.33893 0.00014 0.00299 -0.00294 0.00005 2.33897 D68 -0.83039 -0.00003 0.00002 -0.00680 -0.00678 -0.83717 D69 -1.89983 0.00009 0.00272 -0.00309 -0.00037 -1.90020 D70 1.21404 -0.00008 -0.00024 -0.00696 -0.00720 1.20684 D71 0.11012 0.00017 0.00279 -0.00330 -0.00051 0.10960 D72 -3.05920 0.00001 -0.00018 -0.00716 -0.00734 -3.06654 D73 1.54289 -0.00003 -0.00025 0.00102 0.00077 1.54366 D74 -0.53195 0.00000 -0.00033 0.00130 0.00096 -0.53099 D75 -2.54627 -0.00008 -0.00029 0.00049 0.00019 -2.54608 D76 -0.54243 0.00001 -0.00037 0.00097 0.00060 -0.54183 D77 -2.61727 0.00005 -0.00045 0.00124 0.00079 -2.61648 D78 1.65160 -0.00004 -0.00041 0.00043 0.00002 1.65162 D79 -2.70069 -0.00010 -0.00011 0.00045 0.00033 -2.70035 D80 1.50766 -0.00007 -0.00019 0.00072 0.00053 1.50818 D81 -0.50666 -0.00015 -0.00015 -0.00009 -0.00025 -0.50690 D82 1.15231 -0.00001 0.00001 -0.00239 -0.00238 1.14993 D83 -0.92541 -0.00009 -0.00014 -0.00328 -0.00342 -0.92883 D84 -2.95711 -0.00026 -0.00047 -0.00363 -0.00409 -2.96120 D85 1.84221 0.00001 -0.00133 0.01140 0.01007 1.85228 D86 -2.37835 0.00005 -0.00127 0.01142 0.01015 -2.36820 D87 -0.31518 0.00018 -0.00107 0.01144 0.01037 -0.30481 D88 -0.53257 -0.00002 0.00073 -0.00081 -0.00008 -0.53264 D89 1.46571 -0.00006 0.00104 -0.00296 -0.00192 1.46380 D90 -2.79489 -0.00007 0.00064 -0.00142 -0.00078 -2.79568 D91 1.52366 0.00001 0.00071 -0.00080 -0.00009 1.52356 D92 -2.76125 -0.00003 0.00102 -0.00295 -0.00193 -2.76318 D93 -0.73867 -0.00004 0.00061 -0.00141 -0.00080 -0.73947 D94 -2.74509 0.00003 0.00059 0.00094 0.00153 -2.74356 D95 -0.74681 -0.00002 0.00090 -0.00121 -0.00031 -0.74712 D96 1.27577 -0.00002 0.00050 0.00033 0.00083 1.27659 D97 -1.46607 -0.00011 0.00032 -0.02405 -0.02372 -1.48979 D98 0.72088 -0.00009 0.00040 -0.02441 -0.02402 0.69686 D99 2.77877 -0.00016 0.00038 -0.02396 -0.02358 2.75519 D100 -0.94921 -0.00007 -0.00091 0.00022 -0.00069 -0.94990 D101 1.12032 0.00004 -0.00072 0.00088 0.00015 1.12047 D102 -3.06640 0.00003 -0.00069 -0.00021 -0.00090 -3.06730 D103 -2.95736 -0.00014 -0.00104 0.00064 -0.00040 -2.95776 D104 -0.88782 -0.00002 -0.00085 0.00130 0.00044 -0.88738 D105 1.20864 -0.00004 -0.00082 0.00021 -0.00060 1.20803 D106 1.30842 -0.00026 -0.00071 -0.00054 -0.00124 1.30717 D107 -2.90524 -0.00014 -0.00052 0.00012 -0.00040 -2.90564 D108 -0.80878 -0.00016 -0.00048 -0.00097 -0.00145 -0.81023 D109 1.36446 -0.00014 0.00033 -0.00966 -0.00933 1.35514 D110 -0.85150 -0.00016 0.00003 -0.00933 -0.00929 -0.86080 D111 -2.87805 -0.00016 0.00007 -0.00853 -0.00846 -2.88652 D112 2.25103 0.00042 0.00024 -0.00338 -0.00313 2.24789 D113 -1.92967 0.00045 0.00013 -0.00315 -0.00302 -1.93269 D114 0.19455 0.00022 0.00026 -0.00641 -0.00616 0.18839 D115 -0.02899 0.00018 -0.00168 -0.00182 -0.00351 -0.03250 D116 3.14121 0.00035 0.00137 0.00218 0.00356 -3.13842 D117 -2.76414 -0.00012 0.00058 -0.00001 0.00056 -2.76358 D118 1.41346 0.00014 0.00066 0.00272 0.00338 1.41684 D119 -0.68062 0.00008 0.00066 0.00201 0.00268 -0.67794 D120 1.42656 -0.00014 0.00049 -0.00031 0.00018 1.42674 D121 -0.67902 0.00012 0.00057 0.00242 0.00300 -0.67602 D122 -2.77310 0.00006 0.00058 0.00172 0.00230 -2.77080 D123 -0.72917 -0.00012 0.00052 0.00044 0.00096 -0.72822 D124 -2.83475 0.00014 0.00060 0.00317 0.00377 -2.83098 D125 1.35436 0.00008 0.00060 0.00246 0.00307 1.35742 D126 1.18169 -0.00011 -0.00056 0.00152 0.00096 1.18265 D127 -0.88725 -0.00004 -0.00074 0.00153 0.00078 -0.88647 D128 -2.92478 -0.00007 -0.00033 0.00069 0.00036 -2.92442 D129 2.45143 -0.00022 -0.00263 0.00906 0.00643 2.45786 D130 -0.76338 0.00026 0.00306 0.01065 0.01371 -0.74967 D131 -1.78568 -0.00023 -0.00256 0.00940 0.00684 -1.77883 D132 1.28270 0.00025 0.00313 0.01099 0.01412 1.29682 D133 0.28756 -0.00014 -0.00291 0.01039 0.00748 0.29505 D134 -2.92724 0.00035 0.00278 0.01198 0.01476 -2.91249 D135 1.44373 0.00005 -0.00018 0.00575 0.00557 1.44930 D136 -0.60562 -0.00003 -0.00014 0.00543 0.00529 -0.60033 D137 -2.74084 0.00001 -0.00012 0.00611 0.00599 -2.73486 D138 -0.60897 0.00015 -0.00037 0.00654 0.00617 -0.60280 D139 -2.65833 0.00007 -0.00033 0.00622 0.00589 -2.65244 D140 1.48964 0.00012 -0.00031 0.00690 0.00659 1.49622 D141 -2.74167 0.00006 -0.00009 0.00552 0.00543 -2.73624 D142 1.49216 -0.00003 -0.00005 0.00520 0.00515 1.49731 D143 -0.64306 0.00002 -0.00003 0.00588 0.00585 -0.63722 D144 -0.48137 -0.00005 0.00052 -0.00649 -0.00596 -0.48733 D145 -2.59241 0.00002 0.00051 -0.00618 -0.00567 -2.59808 D146 1.59949 -0.00021 0.00043 -0.00632 -0.00589 1.59360 D147 -2.67550 0.00021 0.00027 0.00189 0.00215 -2.67334 D148 -0.57727 0.00017 0.00027 0.00146 0.00173 -0.57554 D149 1.45319 0.00034 0.00043 0.00093 0.00136 1.45455 D150 1.02418 -0.00001 0.00043 -0.00268 -0.00225 1.02193 D151 3.08579 0.00001 0.00048 -0.00292 -0.00243 3.08335 D152 -1.11594 0.00007 0.00063 -0.00302 -0.00239 -1.11833 D153 3.06389 0.00001 0.00033 -0.00230 -0.00197 3.06192 D154 -1.15769 0.00003 0.00039 -0.00254 -0.00215 -1.15984 D155 0.92377 0.00009 0.00054 -0.00264 -0.00211 0.92166 D156 -1.11897 -0.00009 0.00046 -0.00312 -0.00266 -1.12163 D157 0.94263 -0.00006 0.00052 -0.00336 -0.00284 0.93979 D158 3.02409 -0.00001 0.00066 -0.00346 -0.00280 3.02129 D159 0.83440 0.00006 -0.00026 0.00211 0.00185 0.83625 D160 2.95112 0.00013 -0.00031 0.00281 0.00250 2.95363 D161 -1.26332 0.00010 -0.00018 0.00238 0.00220 -1.26113 D162 -2.45939 -0.00007 -0.00045 -0.00210 -0.00255 -2.46194 D163 -0.37543 0.00001 -0.00047 -0.00171 -0.00218 -0.37761 D164 1.69616 0.00011 -0.00057 0.00054 -0.00003 1.69614 D165 1.76742 -0.00012 -0.00054 -0.00252 -0.00306 1.76436 D166 -2.43180 -0.00005 -0.00056 -0.00213 -0.00269 -2.43449 D167 -0.36021 0.00006 -0.00066 0.00013 -0.00053 -0.36074 D168 -0.39264 -0.00002 -0.00067 -0.00103 -0.00169 -0.39433 D169 1.69133 0.00006 -0.00069 -0.00063 -0.00133 1.69000 D170 -2.52027 0.00017 -0.00079 0.00162 0.00083 -2.51944 D171 3.10456 -0.00003 -0.00095 -0.00687 -0.00783 3.09674 D172 0.98800 -0.00014 -0.00082 -0.00778 -0.00859 0.97940 D173 -1.14059 0.00002 -0.00087 -0.00623 -0.00710 -1.14769 D174 2.73801 0.00015 -0.00122 0.00544 0.00423 2.74223 D175 -1.49145 0.00011 -0.00139 0.00546 0.00407 -1.48738 D176 0.65747 0.00025 -0.00120 0.00512 0.00392 0.66139 D177 3.10327 0.00023 0.00258 0.00185 0.00443 3.10770 D178 0.03536 -0.00025 -0.00315 0.00023 -0.00292 0.03244 D179 3.12509 0.00000 -0.00018 0.00316 0.00298 3.12807 D180 -1.06948 0.00002 -0.00023 0.00348 0.00325 -1.06623 D181 1.03876 0.00004 -0.00021 0.00341 0.00320 1.04195 D182 -2.55581 0.00018 -0.00029 0.00223 0.00194 -2.55387 D183 1.61321 -0.00011 0.00008 0.00036 0.00045 1.61366 D184 -0.49137 0.00007 -0.00032 0.00261 0.00229 -0.48908 D185 1.69102 0.00011 -0.00024 0.00202 0.00177 1.69279 D186 -0.42314 -0.00018 0.00012 0.00015 0.00028 -0.42286 D187 -2.52772 0.00000 -0.00028 0.00240 0.00212 -2.52560 D188 -0.51346 0.00036 -0.00043 0.00288 0.00245 -0.51101 D189 -2.62762 0.00007 -0.00006 0.00101 0.00096 -2.62666 D190 1.55099 0.00024 -0.00046 0.00326 0.00280 1.55379 D191 -0.69578 0.00013 -0.00019 -0.00063 -0.00082 -0.69661 D192 -2.75573 0.00019 -0.00033 -0.00003 -0.00035 -2.75608 D193 1.47731 0.00025 -0.00041 0.00070 0.00029 1.47760 D194 -1.38193 -0.00004 0.00197 -0.00848 -0.00651 -1.38845 D195 1.73129 -0.00007 0.00161 -0.01366 -0.01205 1.71924 D196 0.66185 -0.00001 0.00197 -0.00828 -0.00630 0.65555 D197 -2.50811 -0.00003 0.00161 -0.01345 -0.01184 -2.51995 D198 2.68930 -0.00008 0.00202 -0.00864 -0.00661 2.68269 D199 -0.48066 -0.00011 0.00166 -0.01381 -0.01215 -0.49281 D200 1.72264 -0.00004 -0.00019 0.00435 0.00415 1.72679 D201 -0.37896 -0.00006 -0.00016 0.00399 0.00383 -0.37513 D202 -2.45909 -0.00007 -0.00027 0.00446 0.00419 -2.45491 D203 -0.35727 -0.00002 -0.00028 0.00475 0.00447 -0.35281 D204 -2.45886 -0.00004 -0.00025 0.00439 0.00414 -2.45472 D205 1.74418 -0.00005 -0.00036 0.00486 0.00450 1.74869 D206 -2.45458 0.00006 -0.00036 0.00578 0.00541 -2.44917 D207 1.72702 0.00004 -0.00033 0.00542 0.00509 1.73210 D208 -0.35312 0.00003 -0.00044 0.00589 0.00545 -0.34767 D209 1.12548 -0.00009 0.00027 -0.00181 -0.00154 1.12394 D210 -0.98327 -0.00002 0.00014 -0.00138 -0.00124 -0.98452 D211 -3.02210 0.00007 0.00022 -0.00169 -0.00147 -3.02357 D212 0.59801 -0.00018 0.00109 -0.00727 -0.00619 0.59182 D213 2.73332 -0.00008 0.00107 -0.00661 -0.00553 2.72779 D214 -1.50841 -0.00009 0.00111 -0.00707 -0.00596 -1.51437 D215 -0.70294 -0.00004 0.00032 -0.00578 -0.00546 -0.70839 D216 1.30457 0.00000 0.00044 -0.00690 -0.00646 1.29811 D217 -2.97853 0.00000 0.00025 -0.00630 -0.00604 -2.98458 D218 1.39354 -0.00002 0.00028 -0.00533 -0.00505 1.38849 D219 -2.88215 0.00002 0.00040 -0.00645 -0.00605 -2.88820 D220 -0.88206 0.00002 0.00022 -0.00585 -0.00563 -0.88770 D221 -2.79354 -0.00004 0.00027 -0.00544 -0.00516 -2.79870 D222 -0.78603 0.00000 0.00039 -0.00656 -0.00617 -0.79220 D223 1.21405 0.00000 0.00021 -0.00596 -0.00575 1.20830 D224 -2.80055 -0.00014 0.00103 0.00240 0.00343 -2.79712 D225 -0.68013 -0.00006 0.00103 0.00172 0.00275 -0.67738 D226 1.41204 -0.00011 0.00097 0.00219 0.00316 1.41519 D227 -0.94440 0.00022 0.00013 0.00219 0.00233 -0.94207 D228 1.11143 0.00011 -0.00023 0.00346 0.00323 1.11465 D229 -3.07359 0.00002 0.00006 0.00186 0.00192 -3.07167 D230 -2.95577 0.00017 0.00007 0.00295 0.00302 -2.95275 D231 -0.89995 0.00005 -0.00030 0.00422 0.00392 -0.89603 D232 1.19822 -0.00004 0.00000 0.00262 0.00262 1.20084 D233 1.28941 0.00032 0.00021 0.00240 0.00261 1.29202 D234 -2.93796 0.00020 -0.00015 0.00367 0.00351 -2.93444 D235 -0.83979 0.00011 0.00014 0.00207 0.00221 -0.83758 D236 1.16076 0.00006 0.00028 0.00129 0.00157 1.16233 D237 -1.06076 0.00006 0.00021 0.00152 0.00174 -1.05903 D238 -3.10817 0.00014 0.00021 0.00158 0.00178 -3.10638 D239 3.08914 0.00001 -0.00054 -0.00023 -0.00076 3.08838 D240 -0.02468 0.00004 -0.00018 0.00482 0.00464 -0.02004 D241 1.04238 0.00002 -0.00017 0.00160 0.00143 1.04381 D242 3.13218 0.00000 -0.00011 0.00121 0.00110 3.13328 D243 -1.06316 0.00000 -0.00011 0.00122 0.00111 -1.06205 Item Value Threshold Converged? Maximum Force 0.000889 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.071702 0.001800 NO RMS Displacement 0.013618 0.001200 NO Predicted change in Energy=-3.522736D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:42:25 2014, MaxMem= 1048576000 cpu: 3.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.389754 -0.184924 -0.766029 2 6 0 5.550269 0.753337 0.429643 3 6 0 5.794721 2.063132 -0.313527 4 6 0 7.326400 2.274383 -0.396394 5 6 0 8.019485 0.999003 -0.788440 6 1 0 5.341398 2.877839 0.259836 7 1 0 7.508919 3.037032 -1.168166 8 1 0 9.061868 1.022287 -1.083670 9 1 0 6.086695 0.761311 1.387184 10 8 0 6.080920 -0.337809 -0.374341 11 8 0 4.202128 0.506106 0.583640 12 8 0 5.187484 2.072815 -1.591740 13 1 0 5.350896 1.208268 -2.003314 14 8 0 7.867885 2.677300 0.862827 15 1 0 7.568102 3.584496 1.039047 16 6 0 8.060676 -1.451158 -1.192574 17 8 0 7.243158 -2.511690 -1.057278 18 8 0 9.198660 -1.506580 -1.607084 19 6 0 7.807253 -3.781587 -1.433751 20 1 0 8.090086 -3.773069 -2.489543 21 1 0 8.690266 -3.998150 -0.827412 22 1 0 7.020105 -4.511601 -1.247506 23 6 0 2.602817 0.194938 2.367255 24 6 0 1.432930 -0.275351 0.320503 25 6 0 2.297092 -1.523755 -0.043855 26 6 0 3.395220 -1.755982 1.021751 27 6 0 3.810636 -0.406429 1.624978 28 1 0 2.550292 -0.267155 3.360140 29 1 0 2.772110 -1.320970 -1.007942 30 1 0 2.932642 -2.326039 1.842517 31 1 0 4.639087 -0.540023 2.326599 32 1 0 1.906573 0.612948 -0.113016 33 8 0 1.355591 -0.118439 1.740748 34 8 0 0.149603 -0.346091 -0.237948 35 8 0 1.521455 -2.698856 -0.252711 36 1 0 1.362215 -3.128583 0.602810 37 8 0 4.463883 -2.550596 0.575882 38 1 0 5.055144 -2.014803 0.013866 39 6 0 2.805562 1.704451 2.598676 40 8 0 1.779359 2.503108 2.321125 41 8 0 3.853453 2.111473 3.050225 42 6 0 -2.069583 0.442797 0.273991 43 6 0 -3.615495 -1.011194 -0.821853 44 6 0 -3.095769 -2.049389 0.198774 45 6 0 -1.566081 -2.054785 0.201513 46 6 0 -1.004691 -0.633038 0.557921 47 1 0 -2.758483 0.458833 1.129558 48 1 0 -3.442188 -3.037969 -0.134586 49 1 0 -1.234415 -2.760142 0.980693 50 1 0 -0.755094 -0.587132 1.616422 51 1 0 -3.630415 -1.432867 -1.830622 52 8 0 -2.790370 0.141312 -0.918910 53 8 0 -4.917439 -0.673726 -0.402333 54 8 0 -3.536325 -1.773932 1.518446 55 1 0 -4.494134 -1.602198 1.472051 56 8 0 -1.181660 -2.487680 -1.079246 57 1 0 -0.204410 -2.452638 -1.095237 58 6 0 -1.467533 1.835720 0.181289 59 8 0 -2.018287 2.582088 -0.778593 60 8 0 -0.621942 2.247038 0.952888 61 6 0 -1.521306 3.933267 -0.891709 62 1 0 -2.072166 4.369847 -1.723970 63 1 0 -1.708784 4.483031 0.033404 64 1 0 -0.448580 3.922581 -1.096680 65 6 0 -7.289516 -0.479544 -0.824878 66 6 0 -6.958032 1.459426 0.575823 67 6 0 -5.866036 2.068171 -0.348735 68 6 0 -5.750711 1.282179 -1.663547 69 6 0 -5.860322 -0.219921 -1.390597 70 1 0 -7.944743 -0.728879 -1.665349 71 1 0 -4.901239 2.040701 0.176688 72 1 0 -6.625412 1.549871 -2.268120 73 1 0 -5.708357 -0.793736 -2.312605 74 1 0 -6.509358 0.816326 1.336672 75 8 0 -7.863413 0.655855 -0.217630 76 8 0 -7.691195 2.430837 1.218661 77 1 0 -7.756330 3.181342 0.599546 78 8 0 -6.218418 3.419811 -0.632025 79 1 0 -5.724734 3.667578 -1.431635 80 8 0 -4.630010 1.695933 -2.421107 81 1 0 -3.820487 1.445713 -1.930555 82 6 0 -7.250203 -1.691478 0.116595 83 8 0 -7.256661 -2.831497 -0.604999 84 8 0 -7.184803 -1.651492 1.324270 85 1 0 1.004175 2.013937 1.964331 86 6 0 -7.152952 -4.047906 0.158114 87 1 0 -7.987402 -4.130124 0.858831 88 1 0 -7.182186 -4.855569 -0.573434 89 1 0 -6.213766 -4.069265 0.718259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1244760 0.0232549 0.0213677 Leave Link 202 at Thu Mar 27 06:42:25 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7760.2565356419 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:42:26 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 716 716 716 722 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:42:28 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:42:28 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= 0.000706 0.000103 0.000618 Rot= 1.000000 -0.000239 0.000047 0.000005 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.87747632112 Leave Link 401 at Thu Mar 27 06:42:34 2014, MaxMem= 1048576000 cpu: 43.6 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.98093440707 DIIS: error= 5.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98093440707 IErMin= 1 ErrMin= 5.68D-04 ErrMax= 5.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-04 BMatP= 5.14D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.68D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.411 Goal= None Shift= 0.000 RMSDP=5.29D-05 MaxDP=4.08D-03 OVMax= 3.93D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 5.29D-05 CP: 1.00D+00 E= -2856.98183131255 Delta-E= -0.000896905474 Rises=F Damp=F DIIS: error= 6.89D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.98183131255 IErMin= 2 ErrMin= 6.89D-05 ErrMax= 6.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 5.14D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-01 0.106D+01 Coeff: -0.561D-01 0.106D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=8.53D-06 MaxDP=7.39D-04 DE=-8.97D-04 OVMax= 1.23D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.98172951635 Delta-E= 0.000101796202 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98172951635 IErMin= 1 ErrMin= 1.29D-04 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-05 BMatP= 2.34D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=8.53D-06 MaxDP=7.39D-04 DE= 1.02D-04 OVMax= 2.84D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.67D-05 CP: 1.00D+00 E= -2856.98170110371 Delta-E= 0.000028412638 Rises=F Damp=F DIIS: error= 2.94D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.98172951635 IErMin= 1 ErrMin= 1.29D-04 ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-05 BMatP= 2.34D-05 IDIUse=3 WtCom= 3.68D-01 WtEn= 6.32D-01 Coeff-Com: 0.633D+00 0.367D+00 Coeff-En: 0.701D+00 0.299D+00 Coeff: 0.676D+00 0.324D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=7.44D-06 MaxDP=1.28D-03 DE= 2.84D-05 OVMax= 2.03D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.83D-06 CP: 1.00D+00 8.90D-01 E= -2856.98174795939 Delta-E= -0.000046855679 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.98174795939 IErMin= 3 ErrMin= 2.63D-05 ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-07 BMatP= 2.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D+00 0.781D-01 0.787D+00 Coeff: 0.135D+00 0.781D-01 0.787D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=1.94D-04 DE=-4.69D-05 OVMax= 2.06D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.89D-06 CP: 1.00D+00 8.91D-01 1.00D+00 E= -2856.98174782430 Delta-E= 0.000000135087 Rises=F Damp=F DIIS: error= 3.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2856.98174795939 IErMin= 3 ErrMin= 2.63D-05 ErrMax= 3.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-07 BMatP= 6.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-02 0.151D-02 0.533D+00 0.463D+00 Coeff: 0.292D-02 0.151D-02 0.533D+00 0.463D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=9.92D-07 MaxDP=1.20D-04 DE= 1.35D-07 OVMax= 1.18D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.10D-07 CP: 1.00D+00 8.95D-01 1.01D+00 5.06D-01 E= -2856.98174849379 Delta-E= -0.000000669490 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.98174849379 IErMin= 5 ErrMin= 2.12D-06 ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 6.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-02-0.134D-02 0.260D+00 0.244D+00 0.499D+00 Coeff: -0.209D-02-0.134D-02 0.260D+00 0.244D+00 0.499D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=1.20D-05 DE=-6.69D-07 OVMax= 1.66D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.13D-08 CP: 1.00D+00 8.95D-01 1.01D+00 5.01D-01 5.45D-01 E= -2856.98174850463 Delta-E= -0.000000010838 Rises=F Damp=F DIIS: error= 9.97D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.98174850463 IErMin= 6 ErrMin= 9.97D-07 ErrMax= 9.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 1.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-02-0.850D-03 0.110D+00 0.105D+00 0.281D+00 0.506D+00 Coeff: -0.136D-02-0.850D-03 0.110D+00 0.105D+00 0.281D+00 0.506D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.45D-08 MaxDP=5.90D-06 DE=-1.08D-08 OVMax= 9.12D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.26D-08 CP: 1.00D+00 8.95D-01 1.01D+00 5.01D-01 5.81D-01 CP: 6.93D-01 E= -2856.98174850570 Delta-E= -0.000000001075 Rises=F Damp=F DIIS: error= 5.33D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.98174850570 IErMin= 7 ErrMin= 5.33D-07 ErrMax= 5.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 1.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-03-0.376D-03 0.407D-01 0.395D-01 0.122D+00 0.320D+00 Coeff-Com: 0.479D+00 Coeff: -0.612D-03-0.376D-03 0.407D-01 0.395D-01 0.122D+00 0.320D+00 Coeff: 0.479D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=2.45D-06 DE=-1.08D-09 OVMax= 3.96D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.00D+00 8.95D-01 1.01D+00 5.02D-01 5.87D-01 CP: 7.43D-01 6.90D-01 E= -2856.98174850575 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.98174850575 IErMin= 8 ErrMin= 1.36D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 1.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-03-0.576D-04 0.354D-02 0.374D-02 0.197D-01 0.936D-01 Coeff-Com: 0.270D+00 0.609D+00 Coeff: -0.103D-03-0.576D-04 0.354D-02 0.374D-02 0.197D-01 0.936D-01 Coeff: 0.270D+00 0.609D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.52D-09 MaxDP=6.83D-07 DE=-5.09D-11 OVMax= 1.17D-06 SCF Done: E(RB3LYP) = -2856.98174851 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0086 KE= 2.832502339439D+03 PE=-2.221327057854D+04 EE= 8.763529954949D+03 Leave Link 502 at Thu Mar 27 06:45:29 2014, MaxMem= 1048576000 cpu: 1393.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 06:45:29 2014, MaxMem= 1048576000 cpu: 4.3 (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 Thu Mar 27 06:45:29 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 06:46:23 2014, MaxMem= 1048576000 cpu: 430.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.78556639D-01-1.17849623D+00-1.13023571D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050772 0.000149134 -0.000094029 2 6 0.000054983 0.000224010 0.000291519 3 6 -0.000173324 -0.000101462 -0.000131489 4 6 -0.000115540 -0.000077659 -0.000274266 5 6 0.000058676 -0.000153058 0.000077477 6 1 0.000007475 -0.000074364 0.000024907 7 1 -0.000016425 0.000010921 0.000057894 8 1 -0.000066274 0.000007782 0.000000502 9 1 0.000036500 0.000006783 -0.000021176 10 8 -0.000106615 -0.000113726 -0.000098280 11 8 0.000139984 -0.000024049 -0.000194105 12 8 0.000090419 0.000021328 0.000091654 13 1 0.000003825 -0.000040195 0.000032462 14 8 0.000079806 0.000018525 0.000149538 15 1 -0.000025810 0.000026072 0.000025294 16 6 0.000119672 0.000105781 0.000092256 17 8 -0.000002601 -0.000075890 -0.000010323 18 8 -0.000110891 -0.000029007 -0.000022743 19 6 0.000001636 -0.000038264 -0.000021237 20 1 -0.000009877 -0.000017953 0.000067568 21 1 -0.000051479 0.000007452 -0.000035538 22 1 0.000063650 0.000050231 -0.000011017 23 6 -0.000260407 0.000098602 -0.000032967 24 6 -0.000134776 -0.000164812 -0.000276851 25 6 0.000084974 0.000294939 -0.000059040 26 6 -0.000081467 0.000199838 -0.000015552 27 6 0.000270066 -0.000107795 0.000015470 28 1 -0.000002222 0.000041233 -0.000137080 29 1 0.000025295 -0.000020468 0.000106474 30 1 0.000146605 -0.000024846 -0.000074055 31 1 -0.000047490 0.000042298 -0.000008023 32 1 0.000013314 0.000050637 0.000099354 33 8 0.000082836 -0.000117337 0.000044317 34 8 0.000137092 0.000277790 0.000056063 35 8 -0.000086934 -0.000189952 -0.000057704 36 1 0.000014703 -0.000084141 -0.000028708 37 8 -0.000061251 -0.000051306 0.000102505 38 1 0.000000693 0.000043060 -0.000016425 39 6 -0.000137359 -0.000104551 0.000514400 40 8 0.000082459 0.000109394 -0.000261856 41 8 0.000007167 0.000037925 -0.000168161 42 6 0.000194196 -0.000002432 0.000252674 43 6 -0.000473293 -0.000038255 0.000040114 44 6 0.000095809 -0.000032786 0.000246514 45 6 -0.000154747 -0.000284994 0.000108178 46 6 0.000128906 0.000072601 0.000085613 47 1 0.000037953 -0.000048122 -0.000071136 48 1 -0.000052648 0.000037269 -0.000006024 49 1 0.000019024 0.000064632 0.000004544 50 1 -0.000009711 0.000051730 -0.000057482 51 1 0.000048343 0.000120102 -0.000051864 52 8 0.000020258 -0.000016757 -0.000384670 53 8 -0.000262699 -0.000095466 -0.000534216 54 8 0.000339572 0.000051113 -0.000194408 55 1 0.000027869 -0.000032616 -0.000043189 56 8 -0.000164248 0.000129039 0.000030490 57 1 -0.000118021 -0.000054619 0.000186932 58 6 -0.000156601 0.000222281 0.000290663 59 8 0.000127848 -0.000183518 -0.000051167 60 8 -0.000021720 -0.000024581 -0.000160609 61 6 0.000040747 0.000062638 0.000071512 62 1 0.000057855 -0.000039618 0.000049385 63 1 0.000003830 -0.000053194 -0.000035901 64 1 -0.000088783 0.000003510 -0.000028011 65 6 0.000122919 -0.000481093 -0.000231241 66 6 0.000247797 0.000374362 0.000168332 67 6 0.000012290 -0.000026039 0.000169987 68 6 -0.000120051 0.000466489 -0.000042940 69 6 0.000402020 -0.000200061 0.000528040 70 1 0.000129591 0.000066180 -0.000081247 71 1 -0.000073008 -0.000028139 -0.000104836 72 1 0.000137522 -0.000007939 0.000006020 73 1 -0.000087834 0.000014890 -0.000058669 74 1 -0.000040369 0.000009615 -0.000027969 75 8 -0.000322767 -0.000047821 0.000389568 76 8 -0.000134129 -0.000165883 -0.000135452 77 1 0.000117763 0.000023512 0.000114156 78 8 -0.000181989 -0.000136190 -0.000230490 79 1 0.000158872 0.000032629 0.000059057 80 8 -0.000021000 -0.000186504 -0.000006999 81 1 -0.000075250 -0.000015750 0.000036901 82 6 0.000535590 -0.000141664 -0.000591171 83 8 -0.000261916 0.000196223 0.000159072 84 8 -0.000161985 0.000196289 0.000293276 85 1 -0.000016918 -0.000083425 0.000059869 86 6 0.000039608 -0.000102971 0.000032122 87 1 0.000057596 0.000014725 -0.000048193 88 1 -0.000004657 0.000069942 0.000044230 89 1 -0.000079750 0.000037768 -0.000048397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591171 RMS 0.000152284 Leave Link 716 at Thu Mar 27 06:46:23 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 0.000539746 RMS 0.000094221 Search for a local minimum. Step number 20 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .94221D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 DE= -2.88D-05 DEPred=-3.52D-05 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 7.66D-02 DXNew= 9.7488D-01 2.2972D-01 Trust test= 8.18D-01 RLast= 7.66D-02 DXMaxT set to 5.80D-01 ITU= 1 1 0 1 0 1 0 -1 1 1 1 1 0 -1 1 0 0 -1 1 0 Eigenvalues --- 0.00118 0.00247 0.00328 0.00396 0.00427 Eigenvalues --- 0.00556 0.00568 0.00622 0.00727 0.00745 Eigenvalues --- 0.00879 0.00962 0.01041 0.01087 0.01143 Eigenvalues --- 0.01265 0.01282 0.01303 0.01348 0.01367 Eigenvalues --- 0.01385 0.01430 0.01432 0.01469 0.01502 Eigenvalues --- 0.01522 0.01530 0.01559 0.01577 0.01666 Eigenvalues --- 0.01693 0.01870 0.01891 0.02008 0.02089 Eigenvalues --- 0.02155 0.02167 0.02233 0.02308 0.02820 Eigenvalues --- 0.03004 0.03059 0.03116 0.03256 0.03555 Eigenvalues --- 0.03735 0.03787 0.04092 0.04277 0.04310 Eigenvalues --- 0.04337 0.04485 0.04534 0.04624 0.04673 Eigenvalues --- 0.04691 0.04790 0.04830 0.04917 0.04991 Eigenvalues --- 0.05023 0.05079 0.05152 0.05241 0.05320 Eigenvalues --- 0.05462 0.05484 0.05676 0.05730 0.05772 Eigenvalues --- 0.05851 0.05880 0.06014 0.06132 0.06229 Eigenvalues --- 0.06373 0.06447 0.06563 0.06655 0.06696 Eigenvalues --- 0.06825 0.06910 0.06953 0.07073 0.07116 Eigenvalues --- 0.07194 0.07234 0.07548 0.07718 0.07860 Eigenvalues --- 0.07937 0.08051 0.08580 0.08921 0.09406 Eigenvalues --- 0.09556 0.09730 0.10237 0.10256 0.10259 Eigenvalues --- 0.10326 0.10670 0.10703 0.10722 0.11305 Eigenvalues --- 0.11560 0.11630 0.11981 0.12727 0.12998 Eigenvalues --- 0.13360 0.14546 0.15842 0.15890 0.15938 Eigenvalues --- 0.15962 0.15996 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16008 Eigenvalues --- 0.16017 0.16031 0.16061 0.16127 0.16140 Eigenvalues --- 0.16274 0.16363 0.16691 0.16762 0.17054 Eigenvalues --- 0.17224 0.17616 0.18093 0.18226 0.18523 Eigenvalues --- 0.19337 0.19419 0.19737 0.19913 0.19929 Eigenvalues --- 0.20139 0.20521 0.21008 0.21422 0.21602 Eigenvalues --- 0.22026 0.22591 0.23493 0.23869 0.24871 Eigenvalues --- 0.24963 0.24992 0.24998 0.25000 0.25021 Eigenvalues --- 0.25052 0.25104 0.25279 0.25417 0.25765 Eigenvalues --- 0.26099 0.26191 0.26543 0.26729 0.26923 Eigenvalues --- 0.27273 0.27458 0.27673 0.27747 0.28029 Eigenvalues --- 0.28304 0.28385 0.28690 0.29160 0.29799 Eigenvalues --- 0.30338 0.30359 0.30517 0.30553 0.30631 Eigenvalues --- 0.30636 0.30673 0.30725 0.30770 0.30851 Eigenvalues --- 0.30921 0.31033 0.31059 0.31138 0.31182 Eigenvalues --- 0.31236 0.31343 0.31434 0.31579 0.31746 Eigenvalues --- 0.31778 0.31783 0.31807 0.31878 0.31923 Eigenvalues --- 0.31931 0.31939 0.31955 0.32329 0.33277 Eigenvalues --- 0.33458 0.34331 0.35500 0.36432 0.37705 Eigenvalues --- 0.38175 0.38677 0.39414 0.39760 0.40302 Eigenvalues --- 0.40698 0.40847 0.40988 0.41127 0.41437 Eigenvalues --- 0.41644 0.42149 0.42494 0.42662 0.42987 Eigenvalues --- 0.43363 0.43785 0.44017 0.44426 0.44578 Eigenvalues --- 0.45171 0.46026 0.46973 0.47767 0.51343 Eigenvalues --- 0.52002 0.52158 0.52680 0.53136 0.53308 Eigenvalues --- 0.53334 0.53568 0.53619 0.54055 0.54116 Eigenvalues --- 0.54142 0.54189 0.54467 0.54828 0.60932 Eigenvalues --- 0.64111 0.85223 0.88562 0.89874 0.90374 Eigenvalues --- 0.91307 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-9.40165108D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.19D-04 SmlDif= 1.00D-05 RMS Error= 0.2690769684D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.90181 0.16746 -0.05983 -0.04577 0.03633 Iteration 1 RMS(Cart)= 0.01157221 RMS(Int)= 0.00002779 Iteration 2 RMS(Cart)= 0.00006404 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 ITry= 1 IFail=0 DXMaxC= 1.05D-01 DCOld= 1.00D+10 DXMaxT= 5.80D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53445 -0.00011 0.00000 -0.00010 -0.00010 2.53435 R2 2.59783 -0.00005 -0.00003 0.00017 0.00014 2.59797 R3 2.82539 -0.00001 0.00003 -0.00024 -0.00020 2.82519 R4 2.88307 -0.00023 -0.00002 -0.00022 -0.00025 2.88282 R5 2.07414 0.00000 -0.00003 0.00005 0.00002 2.07416 R6 2.75056 0.00005 0.00000 0.00051 0.00051 2.75107 R7 2.60640 -0.00025 -0.00002 -0.00030 -0.00032 2.60608 R8 2.92605 -0.00008 -0.00002 0.00018 0.00015 2.92620 R9 2.06836 -0.00005 -0.00003 0.00014 0.00011 2.06847 R10 2.67425 -0.00015 0.00001 -0.00022 -0.00021 2.67404 R11 2.84130 0.00002 -0.00001 0.00023 0.00022 2.84152 R12 2.07920 -0.00004 -0.00003 -0.00008 -0.00010 2.07909 R13 2.69985 0.00019 0.00003 -0.00006 -0.00002 2.69983 R14 2.04777 -0.00006 -0.00002 0.00005 0.00003 2.04780 R15 2.71909 -0.00010 0.00000 -0.00008 -0.00008 2.71901 R16 1.83560 0.00002 0.00000 0.00001 0.00002 1.83562 R17 1.83598 0.00004 0.00001 0.00000 0.00001 1.83599 R18 2.54333 0.00006 -0.00003 0.00025 0.00022 2.54354 R19 2.29109 -0.00009 -0.00002 0.00007 0.00005 2.29114 R20 2.72053 0.00000 0.00000 0.00007 0.00006 2.72060 R21 2.06557 -0.00007 -0.00002 0.00001 -0.00001 2.06556 R22 2.06513 -0.00006 -0.00002 0.00003 0.00002 2.06515 R23 2.05903 -0.00008 -0.00003 0.00004 0.00001 2.05904 R24 2.91008 0.00015 0.00001 0.00072 0.00073 2.91081 R25 2.07191 -0.00014 -0.00004 0.00002 -0.00002 2.07189 R26 2.70323 -0.00018 -0.00001 -0.00041 -0.00041 2.70281 R27 2.91122 -0.00003 0.00002 -0.00007 -0.00005 2.91116 R28 2.95066 0.00002 -0.00008 0.00022 0.00013 2.95080 R29 2.07126 0.00001 -0.00003 0.00007 0.00004 2.07130 R30 2.70416 -0.00002 0.00005 -0.00011 -0.00007 2.70409 R31 2.64818 -0.00025 -0.00006 -0.00017 -0.00023 2.64795 R32 2.92470 0.00003 0.00005 -0.00018 -0.00012 2.92458 R33 2.06683 -0.00009 -0.00004 0.00018 0.00014 2.06698 R34 2.68985 0.00028 0.00001 0.00065 0.00066 2.69051 R35 2.90166 -0.00012 -0.00006 -0.00015 -0.00022 2.90145 R36 2.08093 -0.00010 -0.00004 0.00010 0.00006 2.08099 R37 2.65387 -0.00007 0.00001 -0.00014 -0.00012 2.65375 R38 2.06703 -0.00005 -0.00003 0.00009 0.00006 2.06709 R39 2.70445 0.00007 0.00004 0.00002 0.00006 2.70451 R40 1.83405 0.00001 0.00002 -0.00012 -0.00010 1.83394 R41 1.84432 0.00003 0.00000 0.00011 0.00010 1.84443 R42 2.51268 0.00001 0.00001 -0.00012 -0.00011 2.51257 R43 2.28933 -0.00004 -0.00003 0.00027 0.00024 2.28957 R44 1.85876 0.00003 0.00001 0.00018 0.00018 1.85895 R45 2.91044 -0.00014 0.00001 -0.00033 -0.00032 2.91012 R46 2.07598 -0.00008 -0.00003 -0.00013 -0.00015 2.07583 R47 2.69473 0.00033 -0.00002 0.00085 0.00083 2.69555 R48 2.87294 -0.00003 0.00004 -0.00021 -0.00016 2.87277 R49 2.92123 0.00020 0.00001 0.00062 0.00064 2.92186 R50 2.06633 0.00000 -0.00003 0.00021 0.00018 2.06651 R51 2.68482 0.00011 -0.00003 0.00074 0.00072 2.68554 R52 2.66240 -0.00019 -0.00003 -0.00050 -0.00052 2.66187 R53 2.89071 -0.00025 -0.00003 -0.00034 -0.00037 2.89034 R54 2.07735 -0.00002 -0.00002 0.00016 0.00014 2.07749 R55 2.68015 -0.00033 0.00000 -0.00057 -0.00057 2.67958 R56 2.96606 0.00014 0.00002 0.00113 0.00115 2.96721 R57 2.08269 -0.00003 -0.00002 -0.00014 -0.00015 2.08254 R58 2.65607 -0.00030 -0.00001 -0.00032 -0.00033 2.65574 R59 2.05696 -0.00006 -0.00001 0.00001 0.00000 2.05696 R60 2.71991 -0.00054 -0.00002 -0.00110 -0.00111 2.71880 R61 1.84095 -0.00003 0.00000 0.00016 0.00016 1.84110 R62 1.84817 -0.00012 -0.00001 -0.00014 -0.00016 1.84801 R63 2.52246 -0.00018 -0.00003 -0.00003 -0.00007 2.52240 R64 2.29862 -0.00012 -0.00003 0.00034 0.00031 2.29893 R65 2.72898 -0.00002 0.00000 0.00019 0.00019 2.72918 R66 2.05859 -0.00008 -0.00002 -0.00002 -0.00004 2.05855 R67 2.06424 -0.00006 -0.00002 0.00001 -0.00001 2.06423 R68 2.06393 -0.00008 -0.00002 0.00000 -0.00002 2.06391 R69 2.94582 -0.00022 0.00001 -0.00047 -0.00046 2.94535 R70 2.06826 -0.00003 -0.00003 0.00000 -0.00002 2.06824 R71 2.66393 0.00034 -0.00001 0.00109 0.00109 2.66502 R72 2.90102 -0.00031 0.00000 -0.00046 -0.00046 2.90056 R73 2.93841 0.00004 -0.00003 -0.00002 -0.00005 2.93836 R74 2.06471 -0.00004 -0.00003 0.00010 0.00007 2.06478 R75 2.73522 0.00016 -0.00004 0.00092 0.00089 2.73611 R76 2.60097 -0.00010 -0.00002 -0.00004 -0.00006 2.60091 R77 2.90294 0.00001 0.00001 -0.00007 -0.00006 2.90288 R78 2.07669 -0.00011 -0.00002 -0.00009 -0.00011 2.07658 R79 2.69335 -0.00006 -0.00001 0.00009 0.00009 2.69343 R80 2.89247 0.00013 -0.00001 0.00040 0.00039 2.89286 R81 2.07205 -0.00012 -0.00003 0.00000 -0.00003 2.07202 R82 2.67318 -0.00015 0.00003 -0.00053 -0.00050 2.67269 R83 2.07221 0.00003 -0.00002 0.00043 0.00040 2.07261 R84 1.84266 -0.00006 0.00000 0.00004 0.00003 1.84269 R85 1.83652 0.00004 0.00000 -0.00011 -0.00011 1.83642 R86 1.85018 -0.00004 0.00000 0.00001 0.00002 1.85019 R87 2.54965 -0.00026 -0.00003 -0.00039 -0.00042 2.54923 R88 2.28677 0.00029 -0.00002 0.00059 0.00056 2.28733 R89 2.72065 -0.00003 0.00001 0.00004 0.00004 2.72069 R90 2.06497 -0.00008 -0.00002 0.00003 0.00001 2.06498 R91 2.06001 -0.00008 -0.00003 0.00002 0.00000 2.06000 R92 2.06689 -0.00009 -0.00002 -0.00009 -0.00011 2.06678 A1 2.15312 0.00002 0.00001 0.00004 0.00004 2.15317 A2 2.13192 -0.00002 -0.00003 0.00014 0.00011 2.13203 A3 1.99801 0.00000 0.00003 -0.00017 -0.00014 1.99787 A4 1.91816 0.00003 -0.00001 -0.00006 -0.00007 1.91809 A5 1.89242 0.00004 -0.00002 0.00005 0.00003 1.89245 A6 1.94431 -0.00008 0.00000 0.00026 0.00025 1.94457 A7 1.88510 0.00003 0.00005 -0.00012 -0.00007 1.88503 A8 1.96233 0.00011 0.00000 0.00078 0.00077 1.96310 A9 1.85839 -0.00013 -0.00001 -0.00096 -0.00098 1.85742 A10 1.87727 -0.00003 -0.00001 -0.00030 -0.00032 1.87695 A11 1.89388 -0.00004 -0.00001 -0.00024 -0.00025 1.89363 A12 1.95746 0.00003 -0.00002 0.00018 0.00017 1.95763 A13 1.91366 0.00003 0.00000 -0.00019 -0.00019 1.91347 A14 1.95540 -0.00001 0.00002 0.00008 0.00009 1.95549 A15 1.86538 0.00002 0.00002 0.00046 0.00048 1.86586 A16 1.93287 0.00000 -0.00003 0.00005 0.00001 1.93289 A17 1.87151 0.00000 -0.00001 0.00054 0.00053 1.87204 A18 1.94574 -0.00003 0.00002 -0.00050 -0.00048 1.94526 A19 1.90561 0.00002 0.00002 0.00020 0.00022 1.90583 A20 1.86955 0.00001 0.00000 -0.00023 -0.00023 1.86932 A21 1.93894 0.00000 0.00001 -0.00005 -0.00005 1.93889 A22 2.12703 -0.00001 -0.00002 -0.00010 -0.00011 2.12692 A23 2.06597 0.00001 -0.00001 -0.00003 -0.00004 2.06593 A24 2.09005 0.00000 0.00003 0.00011 0.00014 2.09019 A25 2.00547 -0.00008 0.00004 -0.00023 -0.00020 2.00527 A26 2.04928 -0.00009 0.00005 -0.00062 -0.00057 2.04871 A27 1.88014 -0.00007 0.00000 -0.00001 -0.00001 1.88013 A28 1.88205 0.00002 -0.00001 0.00017 0.00016 1.88221 A29 1.94561 0.00005 0.00000 -0.00003 -0.00003 1.94558 A30 2.16211 0.00002 -0.00004 0.00017 0.00013 2.16224 A31 2.17547 -0.00007 0.00004 -0.00014 -0.00010 2.17537 A32 2.01616 0.00000 -0.00002 -0.00001 -0.00003 2.01613 A33 1.92528 0.00003 0.00001 0.00002 0.00003 1.92531 A34 1.92443 0.00000 0.00000 0.00000 0.00000 1.92444 A35 1.83716 0.00000 0.00001 -0.00010 -0.00009 1.83707 A36 1.90540 -0.00001 -0.00001 0.00004 0.00003 1.90543 A37 1.93613 -0.00001 -0.00001 0.00007 0.00006 1.93618 A38 1.93491 -0.00001 0.00000 -0.00004 -0.00004 1.93486 A39 1.88545 -0.00001 0.00005 -0.00033 -0.00027 1.88518 A40 1.96838 -0.00001 -0.00010 0.00050 0.00040 1.96877 A41 1.93032 0.00007 0.00005 -0.00020 -0.00016 1.93016 A42 1.83643 0.00003 0.00002 0.00052 0.00054 1.83697 A43 1.85797 0.00001 0.00002 0.00028 0.00030 1.85827 A44 1.97708 -0.00009 -0.00002 -0.00074 -0.00076 1.97632 A45 1.89285 -0.00006 -0.00013 0.00006 -0.00006 1.89279 A46 1.92749 0.00006 0.00000 -0.00029 -0.00029 1.92721 A47 1.95355 0.00033 0.00027 0.00127 0.00153 1.95509 A48 1.90397 -0.00001 0.00002 -0.00074 -0.00072 1.90325 A49 1.85358 -0.00003 -0.00007 -0.00042 -0.00049 1.85308 A50 1.93003 -0.00030 -0.00010 0.00006 -0.00004 1.92999 A51 1.93049 -0.00007 -0.00009 0.00050 0.00041 1.93090 A52 1.87320 0.00001 0.00004 -0.00008 -0.00003 1.87317 A53 1.97438 0.00011 0.00009 -0.00014 -0.00006 1.97432 A54 1.90347 0.00001 0.00001 -0.00077 -0.00076 1.90271 A55 1.94313 -0.00002 0.00006 -0.00020 -0.00014 1.94299 A56 1.83422 -0.00004 -0.00011 0.00065 0.00054 1.83476 A57 1.90770 0.00002 -0.00011 0.00076 0.00065 1.90835 A58 1.86796 0.00002 -0.00001 0.00056 0.00054 1.86850 A59 1.98912 0.00003 0.00008 -0.00073 -0.00065 1.98847 A60 1.85024 0.00003 0.00010 -0.00054 -0.00044 1.84980 A61 2.00001 -0.00005 -0.00008 -0.00002 -0.00010 1.99991 A62 1.83733 -0.00005 0.00004 -0.00002 0.00002 1.83735 A63 1.89081 0.00010 -0.00002 0.00066 0.00064 1.89145 A64 1.92484 -0.00017 -0.00018 0.00026 0.00008 1.92492 A65 1.91304 0.00003 0.00013 -0.00107 -0.00094 1.91210 A66 1.89694 0.00001 -0.00005 0.00043 0.00038 1.89732 A67 1.90980 -0.00001 0.00011 -0.00054 -0.00044 1.90937 A68 1.92789 0.00004 0.00001 0.00028 0.00029 1.92818 A69 1.99499 0.00000 -0.00007 0.00006 -0.00001 1.99498 A70 2.12602 -0.00034 -0.00020 0.00023 0.00003 2.12605 A71 1.90244 0.00012 -0.00003 0.00016 0.00013 1.90257 A72 1.91049 -0.00006 0.00002 -0.00036 -0.00034 1.91015 A73 2.04387 -0.00011 -0.00004 0.00016 0.00012 2.04399 A74 2.09328 0.00010 0.00003 -0.00035 -0.00031 2.09297 A75 2.14549 0.00002 0.00006 0.00031 0.00036 2.14585 A76 1.96626 -0.00013 0.00001 0.00004 0.00005 1.96632 A77 1.87571 0.00002 -0.00006 0.00048 0.00042 1.87613 A78 1.93481 0.00007 -0.00001 -0.00122 -0.00124 1.93357 A79 1.95782 -0.00008 -0.00010 0.00014 0.00004 1.95787 A80 1.91518 -0.00004 -0.00001 0.00004 0.00003 1.91521 A81 1.85714 0.00001 0.00005 0.00021 0.00026 1.85741 A82 1.92077 0.00002 0.00013 0.00041 0.00054 1.92130 A83 1.93339 0.00013 0.00003 0.00129 0.00132 1.93470 A84 1.97648 -0.00011 -0.00005 -0.00064 -0.00069 1.97579 A85 1.84934 0.00002 0.00003 -0.00073 -0.00069 1.84865 A86 1.83146 -0.00005 -0.00002 -0.00085 -0.00087 1.83059 A87 1.93314 -0.00004 -0.00005 0.00029 0.00024 1.93338 A88 1.94199 0.00004 0.00006 0.00071 0.00077 1.94276 A89 1.91745 0.00013 -0.00006 0.00053 0.00047 1.91793 A90 1.87318 -0.00008 0.00003 0.00004 0.00006 1.87325 A91 1.96001 0.00007 0.00002 -0.00024 -0.00022 1.95979 A92 1.88862 0.00002 0.00000 0.00038 0.00038 1.88900 A93 1.88562 -0.00022 -0.00005 -0.00102 -0.00106 1.88455 A94 1.93793 0.00008 0.00006 0.00036 0.00042 1.93835 A95 1.93358 0.00000 -0.00009 -0.00032 -0.00041 1.93317 A96 1.88017 0.00006 -0.00007 0.00043 0.00036 1.88053 A97 1.84726 -0.00012 -0.00002 0.00009 0.00008 1.84734 A98 1.88762 -0.00005 0.00006 -0.00037 -0.00031 1.88731 A99 1.96934 0.00010 0.00010 -0.00013 -0.00003 1.96931 A100 1.94422 0.00002 0.00000 0.00034 0.00034 1.94456 A101 1.89136 -0.00020 -0.00015 0.00007 -0.00008 1.89128 A102 1.92178 0.00030 0.00038 -0.00058 -0.00020 1.92159 A103 1.92557 -0.00003 -0.00009 0.00034 0.00025 1.92582 A104 1.92152 -0.00005 -0.00005 -0.00047 -0.00053 1.92099 A105 1.88426 0.00004 -0.00013 0.00080 0.00066 1.88493 A106 1.91881 -0.00006 0.00003 -0.00013 -0.00010 1.91871 A107 1.99097 -0.00012 -0.00003 -0.00146 -0.00149 1.98947 A108 2.06739 0.00012 -0.00001 0.00074 0.00073 2.06812 A109 1.87060 -0.00009 0.00004 0.00007 0.00012 1.87072 A110 1.85163 -0.00029 -0.00010 -0.00004 -0.00015 1.85148 A111 1.97442 -0.00004 0.00002 -0.00014 -0.00012 1.97431 A112 2.14890 0.00009 -0.00017 0.00011 -0.00005 2.14884 A113 2.15785 -0.00004 -0.00003 0.00040 0.00037 2.15822 A114 2.02361 -0.00017 -0.00007 0.00033 0.00025 2.02386 A115 1.83464 0.00000 0.00003 -0.00024 -0.00022 1.83442 A116 1.92356 -0.00003 0.00001 0.00009 0.00010 1.92366 A117 1.92150 0.00001 -0.00001 0.00003 0.00001 1.92151 A118 1.93750 0.00002 -0.00002 0.00030 0.00028 1.93777 A119 1.93607 -0.00003 0.00000 -0.00012 -0.00012 1.93595 A120 1.90968 0.00003 0.00000 -0.00005 -0.00005 1.90963 A121 1.88402 -0.00006 -0.00001 -0.00073 -0.00074 1.88328 A122 1.97733 0.00006 0.00003 0.00031 0.00033 1.97767 A123 1.90770 0.00002 -0.00006 0.00139 0.00133 1.90903 A124 1.84477 0.00003 -0.00001 0.00047 0.00046 1.84523 A125 1.88224 0.00011 0.00002 0.00062 0.00064 1.88288 A126 1.96285 -0.00014 0.00003 -0.00204 -0.00201 1.96085 A127 1.93488 -0.00001 -0.00002 -0.00014 -0.00017 1.93472 A128 1.90782 -0.00007 0.00001 0.00018 0.00019 1.90801 A129 1.95572 0.00018 -0.00003 0.00068 0.00066 1.95638 A130 1.88792 0.00000 0.00001 -0.00058 -0.00057 1.88734 A131 1.88485 -0.00006 -0.00001 0.00047 0.00046 1.88532 A132 1.89090 -0.00004 0.00005 -0.00067 -0.00062 1.89028 A133 1.94049 0.00009 0.00005 0.00031 0.00036 1.94085 A134 1.89915 -0.00008 -0.00004 0.00007 0.00003 1.89918 A135 1.89212 0.00012 -0.00002 0.00013 0.00011 1.89223 A136 1.90766 0.00000 -0.00002 -0.00016 -0.00018 1.90748 A137 1.91099 -0.00019 0.00000 -0.00040 -0.00039 1.91060 A138 1.91325 0.00006 0.00002 0.00005 0.00007 1.91332 A139 1.92209 0.00002 0.00006 0.00003 0.00009 1.92218 A140 1.86202 -0.00001 0.00000 0.00010 0.00010 1.86212 A141 1.94785 0.00012 -0.00004 0.00028 0.00024 1.94810 A142 1.85541 0.00004 0.00000 -0.00002 -0.00002 1.85539 A143 2.02559 -0.00017 -0.00005 -0.00075 -0.00080 2.02479 A144 1.83933 0.00001 0.00003 0.00042 0.00046 1.83978 A145 1.87435 -0.00004 0.00002 0.00041 0.00043 1.87477 A146 1.96595 0.00002 -0.00002 0.00083 0.00081 1.96676 A147 1.89816 0.00003 -0.00003 0.00041 0.00039 1.89855 A148 1.86901 0.00000 0.00005 -0.00013 -0.00007 1.86894 A149 1.92308 -0.00003 -0.00003 -0.00050 -0.00053 1.92254 A150 1.93229 0.00001 0.00001 -0.00102 -0.00101 1.93127 A151 2.01378 0.00000 0.00000 0.00029 0.00029 2.01407 A152 1.85694 0.00005 0.00001 0.00015 0.00016 1.85710 A153 1.85430 -0.00006 0.00001 -0.00015 -0.00014 1.85416 A154 1.88807 -0.00014 -0.00004 -0.00028 -0.00032 1.88775 A155 1.91658 0.00012 0.00000 0.00090 0.00089 1.91747 A156 2.19857 -0.00027 -0.00003 -0.00063 -0.00067 2.19790 A157 2.16751 0.00016 0.00006 -0.00008 -0.00002 2.16749 A158 2.01537 0.00000 -0.00001 0.00018 0.00017 2.01553 A159 1.92672 0.00000 0.00001 -0.00024 -0.00022 1.92650 A160 1.84248 -0.00001 0.00002 -0.00022 -0.00021 1.84227 A161 1.92816 -0.00005 -0.00001 -0.00006 -0.00007 1.92810 A162 1.93275 0.00001 -0.00001 0.00011 0.00011 1.93286 A163 1.90270 0.00001 -0.00001 0.00017 0.00016 1.90286 A164 1.93076 0.00003 -0.00001 0.00023 0.00022 1.93098 D1 -0.01345 -0.00002 -0.00010 0.00177 0.00167 -0.01178 D2 3.11046 0.00000 -0.00005 0.00073 0.00068 3.11114 D3 3.10973 0.00001 -0.00006 0.00230 0.00224 3.11197 D4 -0.04954 0.00002 -0.00001 0.00126 0.00125 -0.04829 D5 -0.34474 0.00001 0.00018 -0.00108 -0.00090 -0.34564 D6 2.81397 -0.00001 0.00015 -0.00158 -0.00143 2.81254 D7 3.11891 -0.00002 0.00002 -0.00102 -0.00100 3.11790 D8 -0.02268 -0.00005 -0.00014 -0.00228 -0.00241 -0.02509 D9 -0.03958 0.00000 0.00005 -0.00053 -0.00048 -0.04006 D10 3.10202 -0.00003 -0.00010 -0.00179 -0.00189 3.10013 D11 0.92369 0.00000 -0.00002 -0.00041 -0.00042 0.92327 D12 -1.14526 0.00000 0.00000 0.00012 0.00011 -1.14514 D13 3.08133 -0.00002 -0.00002 -0.00040 -0.00042 3.08092 D14 -1.13321 -0.00008 -0.00006 -0.00025 -0.00032 -1.13353 D15 3.08102 -0.00008 -0.00005 0.00027 0.00022 3.08124 D16 1.02443 -0.00010 -0.00006 -0.00025 -0.00031 1.02412 D17 3.11050 0.00010 -0.00003 0.00074 0.00071 3.11121 D18 1.04155 0.00010 -0.00002 0.00126 0.00125 1.04280 D19 -1.01504 0.00008 -0.00003 0.00074 0.00071 -1.01433 D20 0.92201 0.00007 -0.00010 0.00047 0.00037 0.92237 D21 -1.15585 -0.00001 -0.00011 0.00058 0.00047 -1.15538 D22 3.01599 -0.00008 -0.00013 0.00027 0.00014 3.01613 D23 -2.77845 -0.00007 0.00053 -0.00378 -0.00325 -2.78170 D24 -0.61645 -0.00001 0.00052 -0.00309 -0.00257 -0.61902 D25 1.44467 0.00000 0.00057 -0.00341 -0.00284 1.44183 D26 0.77939 0.00002 0.00015 0.00073 0.00088 0.78028 D27 2.85696 0.00004 0.00014 0.00133 0.00148 2.85843 D28 -1.30040 0.00003 0.00016 0.00132 0.00148 -1.29892 D29 2.83558 -0.00003 0.00013 0.00017 0.00030 2.83587 D30 -1.37005 0.00000 0.00012 0.00077 0.00089 -1.36916 D31 0.75578 -0.00002 0.00014 0.00075 0.00089 0.75667 D32 -1.37950 0.00002 0.00017 0.00067 0.00083 -1.37867 D33 0.69806 0.00004 0.00016 0.00126 0.00143 0.69949 D34 2.82389 0.00003 0.00018 0.00125 0.00143 2.82531 D35 -0.74991 0.00002 -0.00032 0.00257 0.00225 -0.74766 D36 1.36332 -0.00001 -0.00034 0.00236 0.00202 1.36534 D37 -2.82338 0.00003 -0.00031 0.00247 0.00216 -2.82122 D38 -0.23247 0.00002 -0.00007 -0.00147 -0.00154 -0.23401 D39 2.92704 0.00001 -0.00012 -0.00042 -0.00054 2.92650 D40 -2.28932 0.00001 -0.00005 -0.00229 -0.00233 -2.29166 D41 0.87019 0.00000 -0.00010 -0.00123 -0.00133 0.86886 D42 1.89270 -0.00001 -0.00006 -0.00221 -0.00227 1.89043 D43 -1.23097 -0.00002 -0.00012 -0.00115 -0.00127 -1.23224 D44 -1.22566 0.00001 0.00019 -0.00007 0.00011 -1.22554 D45 2.94046 0.00003 0.00022 0.00032 0.00054 2.94099 D46 0.86065 0.00000 0.00019 0.00024 0.00044 0.86109 D47 2.37275 0.00012 0.00011 0.00590 0.00600 2.37876 D48 -1.83632 0.00009 -0.00007 0.00697 0.00690 -1.82942 D49 0.28989 0.00006 -0.00009 0.00679 0.00670 0.29659 D50 -3.13264 -0.00001 -0.00010 -0.00005 -0.00015 -3.13279 D51 0.00895 0.00002 0.00006 0.00122 0.00127 0.01022 D52 -1.06516 0.00000 -0.00001 0.00011 0.00010 -1.06506 D53 1.04070 0.00000 -0.00002 0.00018 0.00016 1.04086 D54 3.12842 -0.00001 -0.00001 0.00007 0.00006 3.12848 D55 -2.76192 -0.00010 -0.00033 0.00526 0.00493 -2.75699 D56 1.42958 0.00005 -0.00007 0.00432 0.00424 1.43382 D57 -0.67703 -0.00001 -0.00012 0.00404 0.00392 -0.67310 D58 1.49920 -0.00011 -0.00033 0.00454 0.00422 1.50342 D59 -0.59248 0.00003 -0.00007 0.00360 0.00353 -0.58895 D60 -2.69909 -0.00003 -0.00012 0.00332 0.00321 -2.69588 D61 -0.73493 -0.00005 -0.00025 0.00530 0.00505 -0.72988 D62 -2.82661 0.00010 0.00000 0.00436 0.00436 -2.82225 D63 1.34997 0.00004 -0.00004 0.00408 0.00404 1.35401 D64 -0.53477 -0.00002 -0.00013 -0.00287 -0.00299 -0.53777 D65 -2.58596 -0.00002 -0.00015 -0.00306 -0.00321 -2.58916 D66 1.67463 0.00000 -0.00017 -0.00334 -0.00351 1.67112 D67 2.33897 -0.00013 -0.00090 -0.00274 -0.00364 2.33533 D68 -0.83717 0.00007 0.00123 0.00109 0.00233 -0.83484 D69 -1.90020 -0.00010 -0.00080 -0.00307 -0.00388 -1.90407 D70 1.20684 0.00010 0.00133 0.00076 0.00209 1.20894 D71 0.10960 -0.00011 -0.00078 -0.00266 -0.00344 0.10617 D72 -3.06654 0.00010 0.00135 0.00118 0.00253 -3.06401 D73 1.54366 -0.00002 0.00006 -0.00012 -0.00006 1.54360 D74 -0.53099 0.00000 0.00007 0.00058 0.00064 -0.53034 D75 -2.54608 -0.00002 0.00013 -0.00009 0.00004 -2.54604 D76 -0.54183 -0.00001 0.00011 0.00092 0.00103 -0.54081 D77 -2.61648 0.00001 0.00012 0.00161 0.00173 -2.61475 D78 1.65162 -0.00001 0.00018 0.00094 0.00112 1.65274 D79 -2.70035 0.00009 0.00004 0.00014 0.00019 -2.70017 D80 1.50818 0.00011 0.00005 0.00083 0.00089 1.50907 D81 -0.50690 0.00009 0.00011 0.00017 0.00028 -0.50662 D82 1.14993 0.00003 0.00016 0.00033 0.00049 1.15041 D83 -0.92883 0.00008 0.00030 0.00088 0.00118 -0.92765 D84 -2.96120 0.00029 0.00043 0.00179 0.00222 -2.95898 D85 1.85228 0.00017 -0.00026 0.00650 0.00624 1.85852 D86 -2.36820 0.00025 -0.00031 0.00701 0.00670 -2.36150 D87 -0.30481 0.00007 -0.00039 0.00592 0.00554 -0.29928 D88 -0.53264 -0.00001 -0.00030 -0.00007 -0.00037 -0.53302 D89 1.46380 0.00005 -0.00024 -0.00004 -0.00028 1.46351 D90 -2.79568 0.00001 -0.00016 -0.00011 -0.00027 -2.79595 D91 1.52356 -0.00003 -0.00029 -0.00034 -0.00063 1.52293 D92 -2.76318 0.00003 -0.00024 -0.00030 -0.00054 -2.76372 D93 -0.73947 -0.00001 -0.00015 -0.00038 -0.00053 -0.74000 D94 -2.74356 -0.00009 -0.00039 -0.00012 -0.00051 -2.74407 D95 -0.74712 -0.00003 -0.00033 -0.00009 -0.00042 -0.74754 D96 1.27659 -0.00007 -0.00025 -0.00016 -0.00040 1.27619 D97 -1.48979 -0.00001 0.00200 -0.01116 -0.00916 -1.49896 D98 0.69686 -0.00004 0.00199 -0.01076 -0.00877 0.68809 D99 2.75519 -0.00006 0.00197 -0.01140 -0.00943 2.74576 D100 -0.94990 -0.00003 0.00049 -0.00366 -0.00317 -0.95307 D101 1.12047 -0.00001 0.00034 -0.00245 -0.00211 1.11836 D102 -3.06730 0.00001 0.00044 -0.00267 -0.00223 -3.06953 D103 -2.95776 -0.00008 0.00051 -0.00439 -0.00388 -2.96164 D104 -0.88738 -0.00006 0.00035 -0.00318 -0.00283 -0.89021 D105 1.20803 -0.00003 0.00046 -0.00341 -0.00295 1.20508 D106 1.30717 -0.00001 0.00044 -0.00401 -0.00357 1.30360 D107 -2.90564 0.00001 0.00028 -0.00280 -0.00251 -2.90815 D108 -0.81023 0.00004 0.00039 -0.00302 -0.00264 -0.81286 D109 1.35514 0.00000 0.00076 -0.00383 -0.00306 1.35207 D110 -0.86080 -0.00001 0.00092 -0.00423 -0.00331 -0.86410 D111 -2.88652 0.00000 0.00082 -0.00355 -0.00273 -2.88925 D112 2.24789 0.00000 0.00018 -0.00095 -0.00076 2.24713 D113 -1.93269 -0.00001 0.00026 -0.00183 -0.00157 -1.93426 D114 0.18839 0.00009 0.00048 -0.00215 -0.00166 0.18673 D115 -0.03250 0.00017 0.00125 0.00508 0.00634 -0.02616 D116 -3.13842 -0.00004 -0.00094 0.00113 0.00019 -3.13823 D117 -2.76358 0.00010 0.00009 -0.00695 -0.00686 -2.77044 D118 1.41684 -0.00011 -0.00025 -0.00600 -0.00625 1.41059 D119 -0.67794 -0.00003 -0.00017 -0.00606 -0.00623 -0.68417 D120 1.42674 0.00010 0.00015 -0.00658 -0.00644 1.42031 D121 -0.67602 -0.00011 -0.00020 -0.00564 -0.00583 -0.68185 D122 -2.77080 -0.00003 -0.00011 -0.00569 -0.00581 -2.77661 D123 -0.72822 0.00008 0.00006 -0.00631 -0.00625 -0.73447 D124 -2.83098 -0.00013 -0.00028 -0.00536 -0.00565 -2.83663 D125 1.35742 -0.00005 -0.00020 -0.00542 -0.00562 1.35180 D126 1.18265 0.00009 0.00003 0.00385 0.00388 1.18653 D127 -0.88647 0.00006 0.00012 0.00398 0.00410 -0.88237 D128 -2.92442 0.00006 -0.00001 0.00346 0.00344 -2.92097 D129 2.45786 -0.00005 0.00062 -0.00297 -0.00235 2.45551 D130 -0.74967 0.00005 -0.00228 0.00322 0.00093 -0.74874 D131 -1.77883 -0.00007 0.00053 -0.00217 -0.00165 -1.78048 D132 1.29682 0.00004 -0.00238 0.00401 0.00163 1.29845 D133 0.29505 -0.00010 0.00061 -0.00179 -0.00117 0.29387 D134 -2.91249 0.00000 -0.00229 0.00440 0.00211 -2.91038 D135 1.44930 -0.00002 -0.00044 -0.00165 -0.00210 1.44721 D136 -0.60033 -0.00007 -0.00043 -0.00241 -0.00284 -0.60317 D137 -2.73486 -0.00016 -0.00053 -0.00274 -0.00326 -2.73812 D138 -0.60280 0.00002 -0.00040 -0.00104 -0.00144 -0.60424 D139 -2.65244 -0.00003 -0.00039 -0.00180 -0.00218 -2.65462 D140 1.49622 -0.00012 -0.00049 -0.00212 -0.00261 1.49362 D141 -2.73624 0.00002 -0.00047 -0.00104 -0.00151 -2.73775 D142 1.49731 -0.00003 -0.00045 -0.00180 -0.00225 1.49506 D143 -0.63722 -0.00012 -0.00055 -0.00212 -0.00268 -0.63989 D144 -0.48733 -0.00003 0.00028 -0.00036 -0.00008 -0.48741 D145 -2.59808 -0.00010 0.00029 -0.00101 -0.00073 -2.59881 D146 1.59360 -0.00005 0.00033 -0.00122 -0.00089 1.59271 D147 -2.67334 -0.00019 -0.00026 -0.00526 -0.00553 -2.67887 D148 -0.57554 -0.00004 -0.00024 -0.00400 -0.00423 -0.57977 D149 1.45455 -0.00010 -0.00026 -0.00443 -0.00469 1.44986 D150 1.02193 0.00005 0.00023 -0.00088 -0.00065 1.02128 D151 3.08335 0.00002 0.00021 -0.00125 -0.00104 3.08231 D152 -1.11833 0.00001 0.00017 -0.00059 -0.00042 -1.11875 D153 3.06192 0.00003 0.00023 -0.00032 -0.00009 3.06183 D154 -1.15984 0.00001 0.00020 -0.00069 -0.00049 -1.16033 D155 0.92166 -0.00001 0.00017 -0.00004 0.00013 0.92179 D156 -1.12163 0.00002 0.00027 -0.00025 0.00002 -1.12162 D157 0.93979 -0.00001 0.00025 -0.00062 -0.00038 0.93941 D158 3.02129 -0.00002 0.00021 0.00004 0.00024 3.02153 D159 0.83625 -0.00001 -0.00015 0.00272 0.00256 0.83882 D160 2.95363 0.00005 -0.00024 0.00253 0.00229 2.95592 D161 -1.26113 -0.00001 -0.00024 0.00258 0.00234 -1.25878 D162 -2.46194 0.00014 0.00004 0.00474 0.00478 -2.45716 D163 -0.37761 0.00004 0.00006 0.00417 0.00423 -0.37338 D164 1.69614 0.00002 -0.00012 0.00478 0.00466 1.70079 D165 1.76436 0.00010 0.00014 0.00462 0.00476 1.76913 D166 -2.43449 0.00000 0.00016 0.00405 0.00421 -2.43028 D167 -0.36074 -0.00002 -0.00002 0.00467 0.00464 -0.35610 D168 -0.39433 0.00005 0.00002 0.00455 0.00457 -0.38976 D169 1.69000 -0.00005 0.00004 0.00398 0.00402 1.69402 D170 -2.51944 -0.00008 -0.00014 0.00459 0.00445 -2.51499 D171 3.09674 0.00005 0.00105 -0.00109 -0.00004 3.09669 D172 0.97940 0.00008 0.00112 -0.00068 0.00043 0.97983 D173 -1.14769 0.00006 0.00096 -0.00035 0.00061 -1.14709 D174 2.74223 -0.00003 0.00003 0.00135 0.00138 2.74362 D175 -1.48738 -0.00004 0.00009 0.00193 0.00203 -1.48535 D176 0.66139 0.00001 0.00007 0.00149 0.00156 0.66295 D177 3.10770 0.00003 -0.00144 0.00326 0.00182 3.10952 D178 0.03244 -0.00008 0.00149 -0.00295 -0.00146 0.03098 D179 3.12807 0.00000 -0.00022 0.00239 0.00217 3.13024 D180 -1.06623 0.00002 -0.00022 0.00265 0.00242 -1.06381 D181 1.04195 0.00004 -0.00023 0.00266 0.00243 1.04438 D182 -2.55387 0.00000 -0.00005 -0.00098 -0.00104 -2.55491 D183 1.61366 0.00000 -0.00007 -0.00212 -0.00219 1.61147 D184 -0.48908 0.00000 -0.00009 -0.00053 -0.00062 -0.48969 D185 1.69279 -0.00003 -0.00005 -0.00127 -0.00132 1.69147 D186 -0.42286 -0.00003 -0.00007 -0.00241 -0.00248 -0.42534 D187 -2.52560 -0.00003 -0.00009 -0.00081 -0.00090 -2.52650 D188 -0.51101 0.00010 -0.00007 0.00010 0.00003 -0.51097 D189 -2.62666 0.00010 -0.00008 -0.00104 -0.00112 -2.62778 D190 1.55379 0.00011 -0.00010 0.00056 0.00045 1.55424 D191 -0.69661 0.00009 0.00013 0.00300 0.00313 -0.69347 D192 -2.75608 0.00012 0.00014 0.00342 0.00356 -2.75252 D193 1.47760 0.00005 0.00010 0.00347 0.00357 1.48117 D194 -1.38845 -0.00015 -0.00015 -0.01712 -0.01727 -1.40572 D195 1.71924 0.00006 0.00098 -0.01105 -0.01007 1.70917 D196 0.65555 -0.00016 -0.00019 -0.01689 -0.01708 0.63847 D197 -2.51995 0.00006 0.00095 -0.01082 -0.00988 -2.52983 D198 2.68269 -0.00014 -0.00016 -0.01708 -0.01724 2.66544 D199 -0.49281 0.00008 0.00097 -0.01101 -0.01004 -0.50286 D200 1.72679 -0.00002 -0.00028 -0.00135 -0.00163 1.72515 D201 -0.37513 -0.00002 -0.00026 -0.00139 -0.00165 -0.37678 D202 -2.45491 -0.00011 -0.00026 -0.00156 -0.00182 -2.45673 D203 -0.35281 0.00004 -0.00028 -0.00066 -0.00094 -0.35375 D204 -2.45472 0.00003 -0.00026 -0.00070 -0.00096 -2.45569 D205 1.74869 -0.00006 -0.00026 -0.00087 -0.00113 1.74756 D206 -2.44917 0.00002 -0.00033 -0.00038 -0.00071 -2.44987 D207 1.73210 0.00002 -0.00031 -0.00042 -0.00073 1.73137 D208 -0.34767 -0.00007 -0.00031 -0.00059 -0.00090 -0.34857 D209 1.12394 -0.00014 0.00004 -0.00143 -0.00139 1.12255 D210 -0.98452 -0.00009 0.00006 -0.00101 -0.00095 -0.98547 D211 -3.02357 0.00001 0.00005 -0.00090 -0.00086 -3.02443 D212 0.59182 -0.00011 0.00014 -0.00653 -0.00639 0.58543 D213 2.72779 -0.00005 0.00009 -0.00595 -0.00586 2.72193 D214 -1.51437 -0.00011 0.00012 -0.00674 -0.00662 -1.52099 D215 -0.70839 0.00002 0.00034 0.00083 0.00117 -0.70722 D216 1.29811 0.00007 0.00037 0.00088 0.00125 1.29936 D217 -2.98458 0.00013 0.00039 0.00159 0.00197 -2.98260 D218 1.38849 -0.00003 0.00031 0.00101 0.00132 1.38981 D219 -2.88820 0.00002 0.00034 0.00106 0.00140 -2.88680 D220 -0.88770 0.00009 0.00036 0.00176 0.00212 -0.88557 D221 -2.79870 -0.00007 0.00033 0.00073 0.00106 -2.79764 D222 -0.79220 -0.00002 0.00036 0.00078 0.00114 -0.79107 D223 1.20830 0.00004 0.00038 0.00148 0.00186 1.21016 D224 -2.79712 -0.00012 -0.00057 -0.00559 -0.00616 -2.80328 D225 -0.67738 -0.00004 -0.00052 -0.00536 -0.00589 -0.68326 D226 1.41519 -0.00013 -0.00053 -0.00577 -0.00630 1.40889 D227 -0.94207 0.00002 -0.00023 -0.00013 -0.00036 -0.94243 D228 1.11465 -0.00001 -0.00019 0.00076 0.00058 1.11523 D229 -3.07167 -0.00004 -0.00018 -0.00052 -0.00070 -3.07237 D230 -2.95275 0.00000 -0.00025 -0.00026 -0.00051 -2.95326 D231 -0.89603 -0.00004 -0.00021 0.00064 0.00042 -0.89560 D232 1.20084 -0.00006 -0.00021 -0.00064 -0.00085 1.19999 D233 1.29202 0.00006 -0.00027 -0.00034 -0.00061 1.29141 D234 -2.93444 0.00002 -0.00023 0.00055 0.00032 -2.93412 D235 -0.83758 0.00000 -0.00022 -0.00072 -0.00095 -0.83853 D236 1.16233 -0.00002 -0.00032 0.00091 0.00059 1.16292 D237 -1.05903 -0.00001 -0.00032 0.00125 0.00093 -1.05810 D238 -3.10638 0.00003 -0.00032 0.00140 0.00109 -3.10530 D239 3.08838 0.00007 0.00048 0.00342 0.00390 3.09228 D240 -0.02004 -0.00013 -0.00063 -0.00251 -0.00313 -0.02317 D241 1.04381 -0.00001 -0.00007 0.00075 0.00068 1.04449 D242 3.13328 0.00000 -0.00005 0.00063 0.00057 3.13385 D243 -1.06205 0.00001 -0.00006 0.00074 0.00068 -1.06137 Item Value Threshold Converged? Maximum Force 0.000540 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.105041 0.001800 NO RMS Displacement 0.011561 0.001200 NO Predicted change in Energy=-1.806668D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:46:24 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.386994 -0.183039 -0.770856 2 6 0 5.553103 0.760743 0.429339 3 6 0 5.799429 2.069762 -0.314313 4 6 0 7.331642 2.276339 -0.400539 5 6 0 8.019924 0.999079 -0.795366 6 1 0 5.350090 2.885641 0.260633 7 1 0 7.515279 3.039483 -1.171479 8 1 0 9.061562 1.019332 -1.093489 9 1 0 6.092179 0.767091 1.385416 10 8 0 6.078524 -0.332122 -0.376235 11 8 0 4.204874 0.516542 0.585854 12 8 0 5.189344 2.081389 -1.591029 13 1 0 5.347593 1.215716 -2.002275 14 8 0 7.876764 2.675647 0.858247 15 1 0 7.580055 3.583432 1.036641 16 6 0 8.053535 -1.451487 -1.197319 17 8 0 7.233541 -2.509792 -1.058476 18 8 0 9.189855 -1.510365 -1.615971 19 6 0 7.793369 -3.781654 -1.434812 20 1 0 8.073534 -3.775221 -2.491323 21 1 0 8.677331 -3.999805 -0.830413 22 1 0 7.004749 -4.509316 -1.245580 23 6 0 2.604249 0.198821 2.368271 24 6 0 1.433162 -0.275683 0.323438 25 6 0 2.303171 -1.519307 -0.043639 26 6 0 3.403606 -1.748209 1.020211 27 6 0 3.814363 -0.398282 1.625494 28 1 0 2.555501 -0.261643 3.362093 29 1 0 2.776855 -1.312378 -1.007586 30 1 0 2.945136 -2.321653 1.840965 31 1 0 4.642796 -0.529922 2.327557 32 1 0 1.902093 0.615584 -0.109166 33 8 0 1.357758 -0.120839 1.743979 34 8 0 0.149208 -0.350132 -0.232773 35 8 0 1.532882 -2.698127 -0.253702 36 1 0 1.383502 -3.134465 0.600187 37 8 0 4.474866 -2.537302 0.570989 38 1 0 5.061143 -1.998341 0.006693 39 6 0 2.800008 1.709778 2.596077 40 8 0 1.771146 2.503375 2.314170 41 8 0 3.847653 2.122768 3.043097 42 6 0 -2.069628 0.438514 0.280203 43 6 0 -3.611483 -1.016849 -0.818504 44 6 0 -3.094566 -2.052044 0.207095 45 6 0 -1.565093 -2.058918 0.213735 46 6 0 -1.003595 -0.635482 0.565887 47 1 0 -2.761502 0.452186 1.133306 48 1 0 -3.441531 -3.041563 -0.123139 49 1 0 -1.235739 -2.760936 0.996786 50 1 0 -0.752372 -0.586955 1.623885 51 1 0 -3.622959 -1.440125 -1.826750 52 8 0 -2.785589 0.135558 -0.915751 53 8 0 -4.914551 -0.679284 -0.403503 54 8 0 -3.536664 -1.770662 1.524678 55 1 0 -4.494666 -1.600019 1.476564 56 8 0 -1.177800 -2.497117 -1.064160 57 1 0 -0.200562 -2.462981 -1.077612 58 6 0 -1.470080 1.832631 0.190718 59 8 0 -2.017728 2.577880 -0.771760 60 8 0 -0.626650 2.244412 0.964689 61 6 0 -1.521663 3.929567 -0.884122 62 1 0 -2.071526 4.365392 -1.717408 63 1 0 -1.710971 4.479258 0.040656 64 1 0 -0.448626 3.919788 -1.087450 65 6 0 -7.284705 -0.480170 -0.832832 66 6 0 -6.952931 1.457054 0.572115 67 6 0 -5.858613 2.065307 -0.349976 68 6 0 -5.740681 1.279973 -1.664911 69 6 0 -5.853389 -0.222355 -1.393317 70 1 0 -7.937235 -0.725692 -1.676502 71 1 0 -4.894972 2.037066 0.177406 72 1 0 -6.613125 1.549371 -2.271956 73 1 0 -5.700147 -0.794883 -2.316167 74 1 0 -6.506241 0.812140 1.332646 75 8 0 -7.858382 0.655040 -0.223689 76 8 0 -7.686659 2.428110 1.214781 77 1 0 -7.745271 3.181778 0.598838 78 8 0 -6.209493 3.417251 -0.633917 79 1 0 -5.709516 3.666447 -1.429091 80 8 0 -4.616852 1.691445 -2.418577 81 1 0 -3.809623 1.438464 -1.925648 82 6 0 -7.252794 -1.693347 0.106921 83 8 0 -7.281494 -2.832855 -0.614524 84 8 0 -7.182350 -1.654586 1.314651 85 1 0 0.996692 2.009328 1.962276 86 6 0 -7.191973 -4.050968 0.147712 87 1 0 -8.023677 -4.120498 0.853059 88 1 0 -7.237772 -4.857706 -0.584004 89 1 0 -6.250085 -4.086725 0.702451 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1244822 0.0232586 0.0213688 Leave Link 202 at Thu Mar 27 06:46:24 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7760.8230414342 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:46:24 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 716 716 716 728 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:46:26 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:46:26 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= 0.000670 0.000148 -0.000491 Rot= 1.000000 0.000087 -0.000005 -0.000094 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.87749247774 Leave Link 401 at Thu Mar 27 06:46:32 2014, MaxMem= 1048576000 cpu: 43.6 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.98133664722 DIIS: error= 3.53D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98133664722 IErMin= 1 ErrMin= 3.53D-04 ErrMax= 3.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-04 BMatP= 2.91D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.53D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.412 Goal= None Shift= 0.000 RMSDP=4.33D-05 MaxDP=3.79D-03 OVMax= 3.73D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.33D-05 CP: 1.00D+00 E= -2856.98184455679 Delta-E= -0.000507909575 Rises=F Damp=F DIIS: error= 5.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.98184455679 IErMin= 2 ErrMin= 5.71D-05 ErrMax= 5.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-06 BMatP= 2.91D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-01 0.105D+01 Coeff: -0.518D-01 0.105D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=6.95D-06 MaxDP=5.26D-04 DE=-5.08D-04 OVMax= 8.80D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.98174019858 Delta-E= 0.000104358212 Rises=F Damp=F DIIS: error= 8.94D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98174019858 IErMin= 1 ErrMin= 8.94D-05 ErrMax= 8.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-05 BMatP= 2.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=6.95D-06 MaxDP=5.26D-04 DE= 1.04D-04 OVMax= 1.92D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.65D-05 CP: 1.00D+00 E= -2856.98171347694 Delta-E= 0.000026721642 Rises=F Damp=F DIIS: error= 2.02D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.98174019858 IErMin= 1 ErrMin= 8.94D-05 ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-05 BMatP= 2.05D-05 IDIUse=3 WtCom= 4.13D-01 WtEn= 5.87D-01 Coeff-Com: 0.640D+00 0.360D+00 Coeff-En: 0.710D+00 0.290D+00 Coeff: 0.681D+00 0.319D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=7.41D-06 MaxDP=8.80D-04 DE= 2.67D-05 OVMax= 1.41D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.82D-06 CP: 1.00D+00 8.91D-01 E= -2856.98175646184 Delta-E= -0.000042984899 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.98175646184 IErMin= 3 ErrMin= 1.49D-05 ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-07 BMatP= 2.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D+00 0.667D-01 0.830D+00 Coeff: 0.104D+00 0.667D-01 0.830D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=1.47D-04 DE=-4.30D-05 OVMax= 1.97D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 1.00D+00 8.96D-01 9.80D-01 E= -2856.98175622777 Delta-E= 0.000000234064 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2856.98175646184 IErMin= 3 ErrMin= 1.49D-05 ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-07 BMatP= 5.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-02 0.473D-02 0.564D+00 0.433D+00 Coeff: -0.137D-02 0.473D-02 0.564D+00 0.433D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=9.42D-07 MaxDP=8.70D-05 DE= 2.34D-07 OVMax= 1.34D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.38D-07 CP: 1.00D+00 8.99D-01 9.98D-01 4.68D-01 E= -2856.98175684121 Delta-E= -0.000000613431 Rises=F Damp=F DIIS: error= 3.56D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.98175684121 IErMin= 5 ErrMin= 3.56D-06 ErrMax= 3.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 5.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-02 0.148D-02 0.298D+00 0.240D+00 0.463D+00 Coeff: -0.264D-02 0.148D-02 0.298D+00 0.240D+00 0.463D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=1.85D-05 DE=-6.13D-07 OVMax= 2.73D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.87D-08 CP: 1.00D+00 8.99D-01 9.97D-01 4.64D-01 5.95D-01 E= -2856.98175684881 Delta-E= -0.000000007605 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.98175684881 IErMin= 6 ErrMin= 1.51D-06 ErrMax= 1.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-02 0.455D-03 0.128D+00 0.105D+00 0.291D+00 0.477D+00 Coeff: -0.150D-02 0.455D-03 0.128D+00 0.105D+00 0.291D+00 0.477D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.25D-08 MaxDP=7.09D-06 DE=-7.61D-09 OVMax= 1.07D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.19D-08 CP: 1.00D+00 8.99D-01 9.97D-01 4.64D-01 6.36D-01 CP: 7.04D-01 E= -2856.98175684944 Delta-E= -0.000000000633 Rises=F Damp=F DIIS: error= 3.21D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.98175684944 IErMin= 7 ErrMin= 3.21D-07 ErrMax= 3.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-03 0.619D-04 0.350D-01 0.294D-01 0.106D+00 0.276D+00 Coeff-Com: 0.554D+00 Coeff: -0.513D-03 0.619D-04 0.350D-01 0.294D-01 0.106D+00 0.276D+00 Coeff: 0.554D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=1.54D-06 DE=-6.33D-10 OVMax= 2.72D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.01D-08 CP: 1.00D+00 8.99D-01 9.97D-01 4.65D-01 6.47D-01 CP: 7.51D-01 7.27D-01 E= -2856.98175684948 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 6.92D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.98175684948 IErMin= 8 ErrMin= 6.92D-08 ErrMax= 6.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-04-0.423D-04-0.689D-03-0.288D-03 0.120D-01 0.727D-01 Coeff-Com: 0.290D+00 0.627D+00 Coeff: -0.458D-04-0.423D-04-0.689D-03-0.288D-03 0.120D-01 0.727D-01 Coeff: 0.290D+00 0.627D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.15D-09 MaxDP=4.80D-07 DE=-3.27D-11 OVMax= 9.68D-07 SCF Done: E(RB3LYP) = -2856.98175685 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0086 KE= 2.832503361981D+03 PE=-2.221442238778D+04 EE= 8.764114227518D+03 Leave Link 502 at Thu Mar 27 06:49:26 2014, MaxMem= 1048576000 cpu: 1389.8 (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 Thu Mar 27 06:49:27 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 06:49:27 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 06:50:21 2014, MaxMem= 1048576000 cpu: 431.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.81833774D-01-1.18204250D+00-1.11695241D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019236 0.000092217 -0.000074327 2 6 -0.000129028 0.000089015 0.000206966 3 6 -0.000102716 -0.000068027 -0.000112227 4 6 -0.000149984 -0.000116402 -0.000301119 5 6 0.000041568 -0.000093173 0.000119684 6 1 -0.000016175 -0.000092663 -0.000022628 7 1 -0.000042231 0.000014629 0.000031896 8 1 -0.000069583 0.000005225 0.000031086 9 1 -0.000006012 -0.000033614 -0.000010126 10 8 0.000223634 0.000192352 -0.000171483 11 8 -0.000024563 0.000055619 -0.000161869 12 8 0.000085380 0.000030084 0.000072470 13 1 0.000003370 -0.000023557 0.000029098 14 8 0.000129644 0.000027002 0.000194329 15 1 -0.000024067 0.000030628 0.000003002 16 6 0.000098017 -0.000001683 -0.000187802 17 8 0.000118819 0.000015089 0.000011758 18 8 -0.000122942 -0.000012628 0.000086083 19 6 -0.000035671 -0.000050675 -0.000004783 20 1 -0.000011291 -0.000009408 0.000066655 21 1 -0.000055794 0.000018108 -0.000038017 22 1 0.000063696 0.000063850 -0.000009238 23 6 -0.000215349 0.000219474 0.000041008 24 6 0.000060016 0.000072433 -0.000094690 25 6 -0.000135651 0.000251419 -0.000176796 26 6 -0.000063538 0.000037408 0.000066560 27 6 0.000298479 0.000060628 0.000035909 28 1 -0.000057074 -0.000021186 -0.000176145 29 1 -0.000054761 -0.000051324 0.000100355 30 1 0.000075487 -0.000016831 -0.000088575 31 1 -0.000075486 -0.000037897 -0.000007055 32 1 0.000160988 0.000038682 0.000066460 33 8 -0.000012813 -0.000290222 0.000069817 34 8 0.000081182 0.000126869 0.000096282 35 8 -0.000146661 -0.000082171 -0.000045454 36 1 0.000042209 -0.000062793 0.000016588 37 8 -0.000275843 -0.000134743 0.000196174 38 1 0.000042817 -0.000098583 0.000059006 39 6 0.000379907 0.000092162 0.000010846 40 8 0.000238953 -0.000034399 0.000028418 41 8 -0.000260585 0.000007843 0.000077161 42 6 0.000230576 0.000086848 0.000140472 43 6 -0.000255947 -0.000073223 -0.000040663 44 6 0.000108058 -0.000080743 0.000079653 45 6 -0.000090248 -0.000071936 0.000046338 46 6 0.000032836 -0.000077356 0.000050285 47 1 0.000074981 -0.000068616 -0.000061105 48 1 -0.000042254 0.000070961 0.000015991 49 1 0.000006426 0.000017917 0.000021053 50 1 -0.000026166 0.000080626 -0.000079253 51 1 0.000026592 0.000024016 0.000042708 52 8 -0.000024335 -0.000024293 -0.000001752 53 8 -0.000149308 -0.000045579 -0.000328767 54 8 0.000036634 0.000056489 -0.000048754 55 1 0.000046390 -0.000114557 -0.000025061 56 8 -0.000158944 0.000024014 0.000084282 57 1 0.000103412 0.000023417 -0.000039143 58 6 0.000159580 0.000027585 -0.000018349 59 8 0.000139302 -0.000091192 0.000151980 60 8 -0.000428106 -0.000036984 -0.000365244 61 6 0.000034396 0.000043358 0.000076130 62 1 0.000050502 -0.000018893 0.000050251 63 1 -0.000011100 -0.000056278 -0.000047276 64 1 -0.000076435 -0.000019987 -0.000022203 65 6 0.000250954 -0.000249496 -0.000053515 66 6 0.000101714 0.000124434 0.000012431 67 6 -0.000067034 0.000012955 0.000142168 68 6 -0.000130028 0.000234477 0.000021934 69 6 0.000195690 -0.000132757 0.000199567 70 1 0.000057522 0.000078907 0.000019766 71 1 -0.000057301 -0.000026531 -0.000055559 72 1 0.000131933 -0.000001186 0.000017407 73 1 -0.000058374 0.000018959 0.000032610 74 1 -0.000046820 0.000039220 -0.000035279 75 8 -0.000077307 -0.000007847 0.000218160 76 8 0.000032660 -0.000024475 -0.000144242 77 1 0.000020474 -0.000022583 0.000085140 78 8 -0.000161821 -0.000153027 -0.000074690 79 1 0.000135632 0.000047332 0.000001063 80 8 -0.000050616 -0.000023136 -0.000091669 81 1 -0.000038518 0.000007828 -0.000021217 82 6 -0.000287037 -0.000181896 -0.000183959 83 8 0.000073585 0.000171358 0.000115705 84 8 0.000125321 0.000139591 -0.000044825 85 1 0.000013491 0.000059514 0.000143788 86 6 0.000010236 -0.000082806 0.000001704 87 1 0.000066433 0.000016171 -0.000045085 88 1 0.000007936 0.000055049 0.000064058 89 1 -0.000072678 0.000015593 -0.000042312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428106 RMS 0.000111933 Leave Link 716 at Thu Mar 27 06:50:21 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 0.000947294 RMS 0.000132880 Search for a local minimum. Step number 21 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13288D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 DE= -8.34D-06 DEPred=-1.81D-05 R= 4.62D-01 Trust test= 4.62D-01 RLast= 5.78D-02 DXMaxT set to 5.80D-01 ITU= 0 1 1 0 1 0 1 0 -1 1 1 1 1 0 -1 1 0 0 -1 1 ITU= 0 Eigenvalues --- 0.00088 0.00241 0.00325 0.00394 0.00401 Eigenvalues --- 0.00553 0.00573 0.00633 0.00741 0.00814 Eigenvalues --- 0.00945 0.00947 0.01044 0.01086 0.01134 Eigenvalues --- 0.01242 0.01282 0.01288 0.01304 0.01368 Eigenvalues --- 0.01383 0.01430 0.01432 0.01490 0.01504 Eigenvalues --- 0.01522 0.01533 0.01559 0.01598 0.01683 Eigenvalues --- 0.01865 0.01877 0.01903 0.02072 0.02105 Eigenvalues --- 0.02158 0.02168 0.02234 0.02355 0.02856 Eigenvalues --- 0.02997 0.03072 0.03238 0.03467 0.03573 Eigenvalues --- 0.03771 0.03966 0.04094 0.04276 0.04329 Eigenvalues --- 0.04392 0.04518 0.04533 0.04632 0.04665 Eigenvalues --- 0.04678 0.04779 0.04842 0.04917 0.04990 Eigenvalues --- 0.05038 0.05116 0.05187 0.05251 0.05317 Eigenvalues --- 0.05444 0.05509 0.05690 0.05737 0.05767 Eigenvalues --- 0.05840 0.05962 0.06016 0.06142 0.06218 Eigenvalues --- 0.06372 0.06453 0.06571 0.06655 0.06681 Eigenvalues --- 0.06827 0.06947 0.06981 0.07046 0.07108 Eigenvalues --- 0.07171 0.07339 0.07558 0.07734 0.07867 Eigenvalues --- 0.07911 0.08061 0.08538 0.08992 0.09393 Eigenvalues --- 0.09561 0.09733 0.10239 0.10256 0.10262 Eigenvalues --- 0.10331 0.10672 0.10703 0.10722 0.11404 Eigenvalues --- 0.11565 0.11670 0.11952 0.12729 0.13109 Eigenvalues --- 0.13296 0.14710 0.15840 0.15880 0.15942 Eigenvalues --- 0.15971 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16029 0.16038 0.16064 0.16115 0.16149 Eigenvalues --- 0.16298 0.16504 0.16711 0.16776 0.17047 Eigenvalues --- 0.17307 0.17647 0.18104 0.18153 0.18552 Eigenvalues --- 0.19352 0.19436 0.19770 0.19885 0.20097 Eigenvalues --- 0.20285 0.20514 0.20997 0.21449 0.21608 Eigenvalues --- 0.22011 0.22592 0.23490 0.23872 0.24807 Eigenvalues --- 0.24956 0.24991 0.25000 0.25000 0.25025 Eigenvalues --- 0.25035 0.25113 0.25294 0.25527 0.25847 Eigenvalues --- 0.26132 0.26212 0.26708 0.26771 0.27088 Eigenvalues --- 0.27460 0.27608 0.27686 0.27753 0.28148 Eigenvalues --- 0.28314 0.28366 0.28992 0.29386 0.29999 Eigenvalues --- 0.30346 0.30461 0.30521 0.30555 0.30631 Eigenvalues --- 0.30638 0.30673 0.30728 0.30772 0.30859 Eigenvalues --- 0.30920 0.31037 0.31106 0.31151 0.31185 Eigenvalues --- 0.31235 0.31341 0.31467 0.31589 0.31762 Eigenvalues --- 0.31783 0.31793 0.31862 0.31917 0.31928 Eigenvalues --- 0.31938 0.31941 0.32094 0.32404 0.33437 Eigenvalues --- 0.33894 0.34679 0.35969 0.36539 0.37765 Eigenvalues --- 0.38245 0.38548 0.39149 0.39647 0.40304 Eigenvalues --- 0.40810 0.40850 0.40950 0.41068 0.41410 Eigenvalues --- 0.41740 0.42187 0.42549 0.42890 0.43042 Eigenvalues --- 0.43401 0.43804 0.44038 0.44469 0.44529 Eigenvalues --- 0.44774 0.46520 0.47128 0.47551 0.51278 Eigenvalues --- 0.51956 0.52314 0.52657 0.53137 0.53267 Eigenvalues --- 0.53356 0.53557 0.53623 0.54056 0.54118 Eigenvalues --- 0.54137 0.54188 0.54667 0.54819 0.61031 Eigenvalues --- 0.64165 0.87785 0.89388 0.89946 0.90318 Eigenvalues --- 1.01853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.29380933D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.20D-05 SmlDif= 1.00D-05 RMS Error= 0.2432919666D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.65159 0.42093 -0.03436 -0.05463 0.01647 Iteration 1 RMS(Cart)= 0.00933120 RMS(Int)= 0.00001188 Iteration 2 RMS(Cart)= 0.00002571 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 ITry= 1 IFail=0 DXMaxC= 3.79D-02 DCOld= 1.00D+10 DXMaxT= 5.80D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53435 -0.00017 0.00003 -0.00013 -0.00010 2.53425 R2 2.59797 0.00001 0.00000 0.00012 0.00013 2.59810 R3 2.82519 0.00003 0.00001 -0.00005 -0.00004 2.82515 R4 2.88282 -0.00011 0.00010 -0.00038 -0.00028 2.88255 R5 2.07416 -0.00001 0.00001 0.00006 0.00008 2.07424 R6 2.75107 0.00012 -0.00011 0.00051 0.00040 2.75147 R7 2.60608 0.00000 0.00014 -0.00035 -0.00021 2.60587 R8 2.92620 -0.00007 0.00000 -0.00009 -0.00010 2.92611 R9 2.06847 -0.00007 0.00001 0.00003 0.00005 2.06852 R10 2.67404 -0.00013 0.00008 -0.00035 -0.00027 2.67377 R11 2.84152 -0.00008 -0.00006 0.00007 0.00001 2.84153 R12 2.07909 -0.00002 0.00005 -0.00007 -0.00002 2.07907 R13 2.69983 0.00023 -0.00004 0.00022 0.00017 2.70000 R14 2.04780 -0.00008 0.00002 -0.00006 -0.00003 2.04777 R15 2.71901 0.00024 0.00006 0.00014 0.00020 2.71921 R16 1.83562 0.00001 0.00000 0.00000 0.00000 1.83562 R17 1.83599 0.00004 -0.00001 0.00003 0.00002 1.83601 R18 2.54354 -0.00007 -0.00004 0.00010 0.00006 2.54361 R19 2.29114 -0.00014 0.00001 -0.00003 -0.00001 2.29113 R20 2.72060 -0.00004 -0.00002 0.00003 0.00001 2.72060 R21 2.06556 -0.00007 0.00003 -0.00007 -0.00003 2.06552 R22 2.06515 -0.00007 0.00003 -0.00005 -0.00003 2.06512 R23 2.05904 -0.00009 0.00003 -0.00008 -0.00004 2.05900 R24 2.91081 0.00011 -0.00018 0.00044 0.00026 2.91107 R25 2.07189 -0.00015 0.00006 -0.00019 -0.00012 2.07177 R26 2.70281 0.00020 0.00010 -0.00016 -0.00006 2.70275 R27 2.91116 0.00020 0.00001 0.00014 0.00015 2.91131 R28 2.95080 -0.00029 0.00002 -0.00019 -0.00017 2.95063 R29 2.07130 0.00007 0.00003 0.00014 0.00017 2.07147 R30 2.70409 0.00013 -0.00001 0.00022 0.00021 2.70430 R31 2.64795 0.00001 0.00010 -0.00044 -0.00034 2.64760 R32 2.92458 -0.00003 -0.00003 -0.00021 -0.00024 2.92434 R33 2.06698 -0.00012 0.00003 -0.00004 -0.00002 2.06696 R34 2.69051 0.00018 -0.00021 0.00069 0.00048 2.69100 R35 2.90145 0.00021 0.00008 -0.00019 -0.00010 2.90134 R36 2.08099 -0.00009 0.00005 -0.00006 -0.00001 2.08098 R37 2.65375 -0.00013 0.00003 -0.00023 -0.00020 2.65354 R38 2.06709 -0.00006 0.00003 -0.00001 0.00001 2.06710 R39 2.70451 -0.00001 -0.00006 -0.00010 -0.00016 2.70435 R40 1.83394 0.00004 0.00001 -0.00005 -0.00003 1.83391 R41 1.84443 -0.00006 -0.00003 0.00002 0.00000 1.84442 R42 2.51257 -0.00022 0.00005 -0.00018 -0.00014 2.51243 R43 2.28957 -0.00019 -0.00002 0.00007 0.00004 2.28962 R44 1.85895 -0.00009 -0.00005 0.00002 -0.00003 1.85892 R45 2.91012 -0.00005 0.00008 -0.00057 -0.00049 2.90963 R46 2.07583 -0.00010 0.00007 -0.00020 -0.00013 2.07570 R47 2.69555 0.00019 -0.00021 0.00089 0.00068 2.69623 R48 2.87277 -0.00018 0.00005 -0.00029 -0.00023 2.87254 R49 2.92186 0.00006 -0.00017 0.00050 0.00033 2.92219 R50 2.06651 -0.00005 -0.00002 0.00012 0.00010 2.06661 R51 2.68554 0.00011 -0.00017 0.00063 0.00047 2.68601 R52 2.66187 -0.00006 0.00018 -0.00060 -0.00041 2.66146 R53 2.89034 -0.00012 0.00015 -0.00051 -0.00036 2.88999 R54 2.07749 -0.00006 0.00000 0.00007 0.00007 2.07755 R55 2.67958 -0.00011 0.00016 -0.00048 -0.00032 2.67926 R56 2.96721 0.00008 -0.00030 0.00077 0.00047 2.96768 R57 2.08254 0.00000 0.00006 -0.00002 0.00003 2.08257 R58 2.65574 -0.00007 0.00012 -0.00029 -0.00017 2.65557 R59 2.05696 -0.00008 0.00003 -0.00009 -0.00005 2.05691 R60 2.71880 -0.00018 0.00037 -0.00111 -0.00074 2.71806 R61 1.84110 -0.00006 -0.00003 0.00006 0.00003 1.84114 R62 1.84801 0.00010 0.00004 0.00005 0.00009 1.84810 R63 2.52240 -0.00029 0.00008 -0.00031 -0.00024 2.52216 R64 2.29893 -0.00054 -0.00004 0.00003 -0.00001 2.29891 R65 2.72918 -0.00005 -0.00004 0.00008 0.00004 2.72921 R66 2.05855 -0.00007 0.00005 -0.00009 -0.00004 2.05851 R67 2.06423 -0.00007 0.00003 -0.00007 -0.00004 2.06419 R68 2.06391 -0.00007 0.00004 -0.00007 -0.00003 2.06388 R69 2.94535 -0.00014 0.00016 -0.00057 -0.00041 2.94494 R70 2.06824 -0.00007 0.00005 -0.00009 -0.00004 2.06820 R71 2.66502 0.00012 -0.00031 0.00097 0.00066 2.66568 R72 2.90056 -0.00020 0.00015 -0.00055 -0.00040 2.90017 R73 2.93836 -0.00011 0.00003 -0.00030 -0.00027 2.93809 R74 2.06478 -0.00007 0.00002 0.00001 0.00003 2.06481 R75 2.73611 -0.00004 -0.00022 0.00069 0.00047 2.73658 R76 2.60091 -0.00009 0.00003 -0.00012 -0.00009 2.60082 R77 2.90288 0.00001 0.00001 -0.00015 -0.00014 2.90274 R78 2.07658 -0.00008 0.00006 -0.00013 -0.00007 2.07651 R79 2.69343 -0.00008 -0.00001 -0.00001 -0.00002 2.69342 R80 2.89286 0.00018 -0.00012 0.00042 0.00030 2.89316 R81 2.07202 -0.00012 0.00006 -0.00014 -0.00008 2.07194 R82 2.67269 -0.00001 0.00011 -0.00037 -0.00025 2.67243 R83 2.07261 -0.00005 -0.00008 0.00029 0.00021 2.07282 R84 1.84269 -0.00007 0.00000 -0.00002 -0.00003 1.84266 R85 1.83642 0.00008 0.00001 -0.00002 0.00000 1.83642 R86 1.85019 -0.00004 -0.00001 0.00000 -0.00001 1.85019 R87 2.54923 -0.00020 0.00015 -0.00051 -0.00036 2.54887 R88 2.28733 -0.00003 -0.00013 0.00041 0.00028 2.28761 R89 2.72069 -0.00002 -0.00002 0.00004 0.00002 2.72071 R90 2.06498 -0.00008 0.00003 -0.00007 -0.00004 2.06494 R91 2.06000 -0.00008 0.00004 -0.00008 -0.00004 2.05996 R92 2.06678 -0.00009 0.00006 -0.00016 -0.00010 2.06668 A1 2.15317 -0.00005 -0.00001 0.00002 0.00001 2.15318 A2 2.13203 -0.00005 0.00000 -0.00003 -0.00003 2.13200 A3 1.99787 0.00010 0.00001 0.00002 0.00002 1.99789 A4 1.91809 0.00009 -0.00010 0.00010 0.00000 1.91809 A5 1.89245 -0.00020 -0.00001 -0.00063 -0.00064 1.89181 A6 1.94457 -0.00038 -0.00004 -0.00065 -0.00070 1.94387 A7 1.88503 0.00004 -0.00004 0.00038 0.00035 1.88538 A8 1.96310 0.00005 -0.00024 0.00083 0.00060 1.96370 A9 1.85742 0.00041 0.00045 -0.00006 0.00039 1.85781 A10 1.87695 0.00006 0.00010 -0.00030 -0.00021 1.87674 A11 1.89363 -0.00008 0.00007 -0.00025 -0.00017 1.89345 A12 1.95763 0.00003 -0.00006 0.00020 0.00015 1.95777 A13 1.91347 -0.00001 0.00003 0.00004 0.00007 1.91355 A14 1.95549 -0.00003 -0.00003 -0.00001 -0.00004 1.95545 A15 1.86586 0.00003 -0.00011 0.00031 0.00020 1.86606 A16 1.93289 0.00004 0.00002 -0.00022 -0.00020 1.93269 A17 1.87204 -0.00001 -0.00011 0.00035 0.00024 1.87229 A18 1.94526 -0.00003 0.00012 -0.00033 -0.00021 1.94504 A19 1.90583 0.00000 -0.00010 0.00041 0.00031 1.90614 A20 1.86932 0.00000 0.00006 -0.00015 -0.00009 1.86923 A21 1.93889 0.00000 0.00002 -0.00007 -0.00005 1.93884 A22 2.12692 -0.00002 0.00003 -0.00020 -0.00017 2.12675 A23 2.06593 0.00002 0.00002 0.00005 0.00006 2.06599 A24 2.09019 0.00000 -0.00004 0.00016 0.00011 2.09030 A25 2.00527 0.00011 0.00005 -0.00014 -0.00010 2.00517 A26 2.04871 0.00095 0.00025 0.00080 0.00105 2.04976 A27 1.88013 -0.00006 0.00008 -0.00030 -0.00023 1.87990 A28 1.88221 -0.00002 -0.00005 0.00009 0.00004 1.88224 A29 1.94558 -0.00003 -0.00004 0.00003 -0.00001 1.94556 A30 2.16224 0.00003 -0.00001 0.00017 0.00016 2.16239 A31 2.17537 0.00000 0.00005 -0.00020 -0.00014 2.17523 A32 2.01613 0.00009 0.00002 0.00013 0.00015 2.01627 A33 1.92531 0.00002 -0.00003 0.00008 0.00005 1.92536 A34 1.92444 -0.00001 0.00000 -0.00005 -0.00005 1.92439 A35 1.83707 -0.00001 -0.00001 -0.00009 -0.00011 1.83697 A36 1.90543 0.00000 0.00001 0.00003 0.00004 1.90547 A37 1.93618 0.00000 0.00000 0.00006 0.00006 1.93625 A38 1.93486 0.00000 0.00003 -0.00002 0.00000 1.93486 A39 1.88518 0.00007 0.00015 -0.00027 -0.00013 1.88506 A40 1.96877 -0.00015 -0.00009 -0.00036 -0.00045 1.96832 A41 1.93016 -0.00030 0.00008 -0.00047 -0.00038 1.92978 A42 1.83697 -0.00012 -0.00017 0.00017 0.00000 1.83696 A43 1.85827 -0.00007 -0.00015 0.00025 0.00010 1.85837 A44 1.97632 0.00057 0.00017 0.00071 0.00087 1.97719 A45 1.89279 0.00014 0.00008 0.00038 0.00046 1.89325 A46 1.92721 -0.00001 0.00009 -0.00043 -0.00034 1.92687 A47 1.95509 -0.00089 -0.00057 -0.00009 -0.00067 1.95442 A48 1.90325 -0.00005 0.00022 -0.00048 -0.00026 1.90299 A49 1.85308 0.00036 0.00013 0.00097 0.00110 1.85418 A50 1.92999 0.00048 0.00007 -0.00030 -0.00022 1.92977 A51 1.93090 0.00005 -0.00010 -0.00048 -0.00059 1.93031 A52 1.87317 0.00003 0.00001 0.00040 0.00041 1.87358 A53 1.97432 -0.00006 -0.00011 -0.00002 -0.00013 1.97419 A54 1.90271 -0.00002 0.00021 -0.00005 0.00016 1.90288 A55 1.94299 0.00000 0.00008 -0.00031 -0.00023 1.94276 A56 1.83476 0.00000 -0.00007 0.00055 0.00047 1.83524 A57 1.90835 -0.00002 -0.00025 -0.00022 -0.00047 1.90788 A58 1.86850 0.00008 -0.00015 0.00015 0.00000 1.86850 A59 1.98847 -0.00006 0.00014 0.00041 0.00055 1.98902 A60 1.84980 -0.00001 -0.00002 -0.00042 -0.00044 1.84937 A61 1.99991 0.00018 0.00017 0.00102 0.00119 2.00110 A62 1.83735 -0.00017 0.00009 -0.00109 -0.00100 1.83634 A63 1.89145 -0.00035 -0.00026 -0.00072 -0.00099 1.89046 A64 1.92492 0.00033 0.00018 0.00074 0.00092 1.92584 A65 1.91210 0.00014 0.00024 0.00038 0.00062 1.91272 A66 1.89732 -0.00001 -0.00021 -0.00121 -0.00142 1.89589 A67 1.90937 -0.00001 0.00007 -0.00007 0.00000 1.90937 A68 1.92818 -0.00010 -0.00003 0.00084 0.00081 1.92899 A69 1.99498 0.00003 0.00003 -0.00001 0.00001 1.99499 A70 2.12605 0.00008 0.00006 -0.00056 -0.00050 2.12555 A71 1.90257 0.00003 -0.00005 0.00015 0.00010 1.90267 A72 1.91015 0.00018 0.00014 0.00010 0.00024 1.91039 A73 2.04399 0.00030 -0.00002 0.00053 0.00051 2.04450 A74 2.09297 -0.00004 0.00006 -0.00033 -0.00027 2.09270 A75 2.14585 -0.00026 -0.00010 -0.00018 -0.00028 2.14557 A76 1.96632 0.00006 0.00004 0.00017 0.00021 1.96653 A77 1.87613 -0.00008 -0.00013 -0.00001 -0.00015 1.87599 A78 1.93357 0.00001 0.00032 -0.00036 -0.00004 1.93353 A79 1.95787 0.00018 -0.00001 -0.00044 -0.00046 1.95741 A80 1.91521 0.00000 0.00003 -0.00004 -0.00001 1.91520 A81 1.85741 0.00003 -0.00006 0.00065 0.00059 1.85799 A82 1.92130 -0.00015 -0.00016 0.00026 0.00009 1.92139 A83 1.93470 0.00003 -0.00045 0.00098 0.00053 1.93523 A84 1.97579 -0.00012 0.00032 -0.00087 -0.00056 1.97524 A85 1.84865 -0.00002 0.00018 -0.00052 -0.00034 1.84831 A86 1.83059 0.00002 0.00023 -0.00072 -0.00050 1.83010 A87 1.93338 -0.00001 -0.00007 0.00040 0.00034 1.93371 A88 1.94276 0.00011 -0.00023 0.00080 0.00058 1.94333 A89 1.91793 0.00000 -0.00008 -0.00004 -0.00013 1.91780 A90 1.87325 -0.00004 -0.00002 -0.00002 -0.00004 1.87321 A91 1.95979 0.00006 0.00009 -0.00005 0.00004 1.95983 A92 1.88900 0.00003 -0.00015 0.00057 0.00042 1.88942 A93 1.88455 -0.00004 0.00037 -0.00085 -0.00048 1.88407 A94 1.93835 -0.00002 -0.00022 0.00043 0.00021 1.93856 A95 1.93317 0.00020 0.00022 -0.00071 -0.00048 1.93269 A96 1.88053 -0.00003 -0.00009 0.00037 0.00028 1.88080 A97 1.84734 -0.00012 0.00003 -0.00004 0.00000 1.84734 A98 1.88731 -0.00007 0.00006 -0.00037 -0.00031 1.88700 A99 1.96931 -0.00004 -0.00003 0.00007 0.00004 1.96935 A100 1.94456 0.00006 -0.00020 0.00069 0.00049 1.94505 A101 1.89128 0.00013 0.00011 -0.00011 0.00000 1.89128 A102 1.92159 -0.00004 -0.00021 0.00043 0.00022 1.92181 A103 1.92582 -0.00006 -0.00005 -0.00022 -0.00027 1.92555 A104 1.92099 -0.00013 0.00027 -0.00030 -0.00003 1.92097 A105 1.88493 0.00010 -0.00010 0.00023 0.00013 1.88505 A106 1.91871 0.00000 -0.00002 -0.00004 -0.00006 1.91866 A107 1.98947 0.00014 0.00045 -0.00057 -0.00011 1.98936 A108 2.06812 0.00049 -0.00024 0.00128 0.00104 2.06916 A109 1.87072 -0.00008 -0.00004 0.00018 0.00014 1.87085 A110 1.85148 0.00005 0.00014 0.00034 0.00049 1.85197 A111 1.97431 0.00008 0.00000 0.00008 0.00008 1.97438 A112 2.14884 0.00011 0.00004 0.00005 0.00009 2.14893 A113 2.15822 -0.00020 -0.00013 -0.00012 -0.00025 2.15797 A114 2.02386 -0.00021 0.00002 -0.00029 -0.00027 2.02360 A115 1.83442 0.00003 0.00002 -0.00009 -0.00007 1.83436 A116 1.92366 -0.00004 0.00000 -0.00005 -0.00004 1.92362 A117 1.92151 -0.00003 -0.00001 -0.00014 -0.00015 1.92136 A118 1.93777 0.00001 -0.00007 0.00027 0.00020 1.93797 A119 1.93595 -0.00002 0.00005 -0.00010 -0.00005 1.93590 A120 1.90963 0.00004 0.00000 0.00011 0.00010 1.90973 A121 1.88328 0.00000 0.00020 -0.00052 -0.00033 1.88295 A122 1.97767 0.00005 -0.00012 0.00035 0.00022 1.97789 A123 1.90903 -0.00006 -0.00027 0.00084 0.00056 1.90959 A124 1.84523 -0.00003 -0.00010 0.00021 0.00011 1.84534 A125 1.88288 0.00007 -0.00023 0.00074 0.00051 1.88339 A126 1.96085 -0.00002 0.00052 -0.00158 -0.00106 1.95979 A127 1.93472 0.00001 0.00003 -0.00011 -0.00008 1.93464 A128 1.90801 -0.00004 -0.00005 0.00024 0.00019 1.90820 A129 1.95638 0.00003 -0.00017 0.00037 0.00019 1.95657 A130 1.88734 0.00001 0.00017 -0.00045 -0.00028 1.88706 A131 1.88532 -0.00002 -0.00010 0.00051 0.00041 1.88573 A132 1.89028 0.00001 0.00013 -0.00060 -0.00047 1.88981 A133 1.94085 0.00008 -0.00017 0.00028 0.00011 1.94096 A134 1.89918 -0.00005 0.00003 -0.00008 -0.00005 1.89913 A135 1.89223 0.00002 -0.00006 0.00009 0.00004 1.89227 A136 1.90748 -0.00001 0.00008 -0.00007 0.00001 1.90749 A137 1.91060 -0.00009 0.00018 -0.00048 -0.00030 1.91030 A138 1.91332 0.00004 -0.00007 0.00026 0.00019 1.91351 A139 1.92218 -0.00001 -0.00008 0.00003 -0.00005 1.92213 A140 1.86212 0.00001 -0.00004 0.00001 -0.00002 1.86209 A141 1.94810 0.00006 -0.00007 0.00059 0.00052 1.94862 A142 1.85539 0.00001 -0.00002 -0.00015 -0.00017 1.85521 A143 2.02479 -0.00001 0.00030 -0.00047 -0.00017 2.02462 A144 1.83978 -0.00006 -0.00011 -0.00002 -0.00013 1.83965 A145 1.87477 -0.00020 -0.00006 -0.00037 -0.00042 1.87435 A146 1.96676 0.00025 -0.00018 0.00119 0.00102 1.96777 A147 1.89855 0.00000 -0.00014 0.00066 0.00051 1.89906 A148 1.86894 -0.00005 -0.00005 -0.00032 -0.00037 1.86856 A149 1.92254 0.00002 0.00018 -0.00054 -0.00035 1.92219 A150 1.93127 -0.00002 0.00024 -0.00067 -0.00043 1.93085 A151 2.01407 0.00004 -0.00009 0.00036 0.00027 2.01434 A152 1.85710 0.00007 -0.00011 0.00049 0.00038 1.85748 A153 1.85416 -0.00002 0.00003 -0.00014 -0.00011 1.85405 A154 1.88775 -0.00001 0.00013 -0.00017 -0.00004 1.88771 A155 1.91747 0.00008 -0.00028 0.00086 0.00058 1.91805 A156 2.19790 -0.00020 0.00024 -0.00088 -0.00064 2.19725 A157 2.16749 0.00012 -0.00005 -0.00001 -0.00006 2.16743 A158 2.01553 0.00000 -0.00004 0.00016 0.00012 2.01566 A159 1.92650 -0.00001 0.00006 -0.00022 -0.00017 1.92633 A160 1.84227 0.00002 0.00002 -0.00007 -0.00006 1.84222 A161 1.92810 -0.00002 0.00004 -0.00015 -0.00011 1.92799 A162 1.93286 0.00001 -0.00003 0.00014 0.00011 1.93297 A163 1.90286 0.00000 -0.00003 0.00011 0.00009 1.90295 A164 1.93098 0.00000 -0.00005 0.00018 0.00013 1.93111 D1 -0.01178 -0.00005 -0.00028 0.00007 -0.00021 -0.01199 D2 3.11114 0.00001 -0.00014 0.00020 0.00006 3.11120 D3 3.11197 -0.00007 -0.00048 0.00075 0.00028 3.11225 D4 -0.04829 -0.00001 -0.00034 0.00088 0.00054 -0.04775 D5 -0.34564 -0.00006 0.00008 0.00002 0.00010 -0.34554 D6 2.81254 -0.00003 0.00027 -0.00061 -0.00035 2.81220 D7 3.11790 -0.00002 0.00030 -0.00192 -0.00162 3.11628 D8 -0.02509 0.00004 0.00086 -0.00177 -0.00092 -0.02601 D9 -0.04006 -0.00005 0.00012 -0.00130 -0.00118 -0.04124 D10 3.10013 0.00001 0.00067 -0.00115 -0.00047 3.09966 D11 0.92327 -0.00001 0.00003 -0.00113 -0.00110 0.92217 D12 -1.14514 0.00001 -0.00009 -0.00089 -0.00098 -1.14612 D13 3.08092 0.00002 0.00003 -0.00123 -0.00120 3.07972 D14 -1.13353 0.00001 0.00014 -0.00128 -0.00114 -1.13467 D15 3.08124 0.00003 0.00001 -0.00104 -0.00102 3.08022 D16 1.02412 0.00004 0.00013 -0.00138 -0.00124 1.02288 D17 3.11121 -0.00015 -0.00038 -0.00046 -0.00083 3.11038 D18 1.04280 -0.00013 -0.00050 -0.00021 -0.00071 1.04209 D19 -1.01433 -0.00012 -0.00038 -0.00055 -0.00093 -1.01526 D20 0.92237 0.00004 -0.00005 0.00054 0.00048 0.92286 D21 -1.15538 0.00003 0.00009 0.00056 0.00065 -1.15473 D22 3.01613 -0.00029 0.00014 -0.00060 -0.00046 3.01567 D23 -2.78170 0.00019 0.00096 0.00250 0.00346 -2.77824 D24 -0.61902 0.00005 0.00062 0.00276 0.00338 -0.61564 D25 1.44183 0.00039 0.00073 0.00365 0.00438 1.44621 D26 0.78028 0.00007 -0.00027 0.00148 0.00121 0.78148 D27 2.85843 0.00008 -0.00045 0.00207 0.00162 2.86005 D28 -1.29892 0.00006 -0.00043 0.00202 0.00159 -1.29734 D29 2.83587 0.00000 -0.00012 0.00104 0.00092 2.83679 D30 -1.36916 0.00001 -0.00029 0.00162 0.00133 -1.36783 D31 0.75667 -0.00001 -0.00028 0.00158 0.00130 0.75797 D32 -1.37867 0.00001 -0.00025 0.00144 0.00119 -1.37748 D33 0.69949 0.00002 -0.00043 0.00203 0.00160 0.70109 D34 2.82531 0.00000 -0.00041 0.00198 0.00157 2.82689 D35 -0.74766 -0.00004 -0.00043 0.00196 0.00153 -0.74613 D36 1.36534 0.00004 -0.00037 0.00170 0.00134 1.36668 D37 -2.82122 0.00003 -0.00042 0.00195 0.00153 -2.81969 D38 -0.23401 0.00007 0.00035 -0.00074 -0.00039 -0.23440 D39 2.92650 0.00001 0.00021 -0.00087 -0.00066 2.92585 D40 -2.29166 0.00006 0.00054 -0.00130 -0.00076 -2.29242 D41 0.86886 0.00000 0.00039 -0.00142 -0.00103 0.86783 D42 1.89043 0.00007 0.00054 -0.00136 -0.00082 1.88961 D43 -1.23224 0.00000 0.00040 -0.00149 -0.00109 -1.23333 D44 -1.22554 0.00003 -0.00019 0.00021 0.00002 -1.22552 D45 2.94099 -0.00001 -0.00032 0.00077 0.00045 2.94144 D46 0.86109 0.00000 -0.00025 0.00040 0.00016 0.86125 D47 2.37876 -0.00021 -0.00224 0.00253 0.00029 2.37904 D48 -1.82942 -0.00024 -0.00255 0.00105 -0.00150 -1.83092 D49 0.29659 -0.00006 -0.00231 0.00282 0.00051 0.29710 D50 -3.13279 0.00003 0.00015 0.00049 0.00065 -3.13214 D51 0.01022 -0.00003 -0.00041 0.00034 -0.00007 0.01016 D52 -1.06506 0.00000 -0.00002 0.00000 -0.00002 -1.06508 D53 1.04086 0.00000 -0.00003 0.00005 0.00003 1.04088 D54 3.12848 -0.00001 0.00000 -0.00006 -0.00006 3.12842 D55 -2.75699 0.00000 -0.00154 -0.00122 -0.00276 -2.75975 D56 1.43382 -0.00018 -0.00148 -0.00099 -0.00247 1.43135 D57 -0.67310 -0.00004 -0.00136 -0.00123 -0.00259 -0.67570 D58 1.50342 0.00019 -0.00137 -0.00105 -0.00242 1.50100 D59 -0.58895 0.00001 -0.00131 -0.00082 -0.00214 -0.59109 D60 -2.69588 0.00015 -0.00119 -0.00106 -0.00225 -2.69813 D61 -0.72988 -0.00021 -0.00159 -0.00133 -0.00292 -0.73280 D62 -2.82225 -0.00040 -0.00153 -0.00110 -0.00264 -2.82488 D63 1.35401 -0.00026 -0.00141 -0.00134 -0.00275 1.35126 D64 -0.53777 -0.00001 0.00113 -0.00032 0.00081 -0.53696 D65 -2.58916 0.00005 0.00111 0.00010 0.00120 -2.58796 D66 1.67112 -0.00007 0.00131 -0.00067 0.00064 1.67175 D67 2.33533 0.00010 0.00052 -0.00179 -0.00127 2.33407 D68 -0.83484 -0.00001 -0.00173 -0.00124 -0.00296 -0.83781 D69 -1.90407 -0.00002 0.00066 -0.00222 -0.00156 -1.90563 D70 1.20894 -0.00013 -0.00160 -0.00166 -0.00326 1.20568 D71 0.10617 0.00009 0.00045 -0.00149 -0.00104 0.10512 D72 -3.06401 -0.00002 -0.00181 -0.00093 -0.00274 -3.06675 D73 1.54360 -0.00001 0.00011 0.00017 0.00028 1.54389 D74 -0.53034 -0.00003 -0.00009 0.00026 0.00017 -0.53018 D75 -2.54604 -0.00001 0.00005 -0.00065 -0.00059 -2.54663 D76 -0.54081 -0.00002 -0.00026 0.00077 0.00052 -0.54029 D77 -2.61475 -0.00005 -0.00046 0.00086 0.00040 -2.61435 D78 1.65274 -0.00002 -0.00032 -0.00004 -0.00036 1.65238 D79 -2.70017 0.00000 -0.00001 0.00154 0.00153 -2.69864 D80 1.50907 -0.00002 -0.00021 0.00163 0.00142 1.51049 D81 -0.50662 0.00000 -0.00007 0.00072 0.00065 -0.50597 D82 1.15041 0.00011 -0.00029 0.00064 0.00035 1.15076 D83 -0.92765 -0.00002 -0.00058 0.00073 0.00014 -0.92751 D84 -2.95898 -0.00069 -0.00091 0.00000 -0.00091 -2.95989 D85 1.85852 -0.00007 -0.00132 0.00325 0.00193 1.86045 D86 -2.36150 -0.00017 -0.00145 0.00425 0.00280 -2.35870 D87 -0.29928 0.00023 -0.00108 0.00409 0.00301 -0.29627 D88 -0.53302 -0.00002 0.00002 -0.00215 -0.00213 -0.53515 D89 1.46351 0.00000 -0.00020 -0.00267 -0.00288 1.46064 D90 -2.79595 -0.00019 -0.00011 -0.00369 -0.00380 -2.79975 D91 1.52293 0.00004 0.00010 -0.00197 -0.00188 1.52105 D92 -2.76372 0.00006 -0.00012 -0.00250 -0.00262 -2.76634 D93 -0.74000 -0.00014 -0.00003 -0.00351 -0.00355 -0.74355 D94 -2.74407 0.00002 0.00018 -0.00151 -0.00133 -2.74540 D95 -0.74754 0.00004 -0.00004 -0.00204 -0.00208 -0.74961 D96 1.27619 -0.00016 0.00005 -0.00305 -0.00300 1.27319 D97 -1.49896 -0.00005 0.00140 -0.00695 -0.00555 -1.50451 D98 0.68809 -0.00002 0.00124 -0.00787 -0.00663 0.68146 D99 2.74576 -0.00005 0.00149 -0.00776 -0.00627 2.73949 D100 -0.95307 0.00031 0.00114 0.00350 0.00465 -0.94842 D101 1.11836 0.00007 0.00080 0.00232 0.00313 1.12149 D102 -3.06953 -0.00002 0.00074 0.00199 0.00273 -3.06680 D103 -2.96164 0.00024 0.00144 0.00366 0.00510 -2.95653 D104 -0.89021 0.00000 0.00110 0.00248 0.00358 -0.88663 D105 1.20508 -0.00009 0.00104 0.00214 0.00318 1.20827 D106 1.30360 0.00035 0.00125 0.00472 0.00597 1.30958 D107 -2.90815 0.00011 0.00092 0.00354 0.00445 -2.90370 D108 -0.81286 0.00003 0.00085 0.00320 0.00406 -0.80881 D109 1.35207 0.00007 0.00028 -0.00059 -0.00032 1.35176 D110 -0.86410 -0.00001 0.00035 -0.00157 -0.00122 -0.86532 D111 -2.88925 0.00002 0.00022 -0.00089 -0.00067 -2.88992 D112 2.24713 0.00058 -0.00001 0.00094 0.00092 2.24805 D113 -1.93426 0.00048 0.00026 0.00076 0.00102 -1.93324 D114 0.18673 0.00041 0.00007 0.00085 0.00092 0.18766 D115 -0.02616 0.00005 -0.00242 0.00401 0.00159 -0.02457 D116 -3.13823 0.00016 -0.00010 0.00344 0.00334 -3.13489 D117 -2.77044 -0.00003 0.00206 -0.00019 0.00187 -2.76857 D118 1.41059 0.00001 0.00208 -0.00047 0.00161 1.41220 D119 -0.68417 0.00003 0.00201 -0.00039 0.00162 -0.68255 D120 1.42031 0.00001 0.00192 0.00008 0.00200 1.42231 D121 -0.68185 0.00005 0.00194 -0.00020 0.00174 -0.68011 D122 -2.77661 0.00007 0.00186 -0.00011 0.00175 -2.77486 D123 -0.73447 0.00006 0.00190 0.00034 0.00224 -0.73223 D124 -2.83663 0.00010 0.00192 0.00006 0.00198 -2.83464 D125 1.35180 0.00012 0.00185 0.00014 0.00199 1.35379 D126 1.18653 -0.00003 -0.00115 0.00162 0.00046 1.18699 D127 -0.88237 0.00006 -0.00121 0.00188 0.00068 -0.88170 D128 -2.92097 0.00011 -0.00106 0.00097 -0.00008 -2.92106 D129 2.45551 0.00002 0.00162 0.00058 0.00220 2.45771 D130 -0.74874 -0.00004 -0.00003 0.00072 0.00069 -0.74805 D131 -1.78048 0.00004 0.00142 0.00072 0.00214 -1.77835 D132 1.29845 -0.00002 -0.00023 0.00086 0.00062 1.29908 D133 0.29387 -0.00002 0.00133 0.00118 0.00251 0.29638 D134 -2.91038 -0.00008 -0.00032 0.00132 0.00100 -2.90938 D135 1.44721 0.00000 0.00119 -0.00134 -0.00015 1.44705 D136 -0.60317 -0.00001 0.00142 -0.00198 -0.00057 -0.60374 D137 -2.73812 -0.00001 0.00165 -0.00247 -0.00082 -2.73894 D138 -0.60424 0.00004 0.00100 -0.00052 0.00048 -0.60376 D139 -2.65462 0.00002 0.00123 -0.00116 0.00007 -2.65455 D140 1.49362 0.00003 0.00147 -0.00166 -0.00019 1.49343 D141 -2.73775 -0.00001 0.00097 -0.00063 0.00034 -2.73741 D142 1.49506 -0.00003 0.00120 -0.00127 -0.00008 1.49498 D143 -0.63989 -0.00002 0.00143 -0.00177 -0.00033 -0.64023 D144 -0.48741 0.00006 -0.00042 -0.00105 -0.00147 -0.48888 D145 -2.59881 0.00008 -0.00019 -0.00128 -0.00147 -2.60028 D146 1.59271 0.00002 -0.00012 -0.00175 -0.00188 1.59083 D147 -2.67887 0.00002 0.00201 -0.00405 -0.00204 -2.68091 D148 -0.57977 0.00004 0.00154 -0.00296 -0.00143 -0.58120 D149 1.44986 0.00012 0.00164 -0.00311 -0.00148 1.44839 D150 1.02128 0.00003 -0.00018 0.00191 0.00173 1.02301 D151 3.08231 0.00003 -0.00004 0.00129 0.00125 3.08356 D152 -1.11875 0.00003 -0.00030 0.00226 0.00196 -1.11679 D153 3.06183 0.00000 -0.00033 0.00219 0.00186 3.06369 D154 -1.16033 0.00001 -0.00019 0.00157 0.00138 -1.15895 D155 0.92179 0.00001 -0.00045 0.00254 0.00209 0.92388 D156 -1.12162 -0.00003 -0.00047 0.00254 0.00207 -1.11955 D157 0.93941 -0.00002 -0.00033 0.00192 0.00159 0.94100 D158 3.02153 -0.00002 -0.00059 0.00289 0.00230 3.02384 D159 0.83882 0.00005 -0.00067 0.00305 0.00239 0.84120 D160 2.95592 0.00006 -0.00047 0.00239 0.00193 2.95784 D161 -1.25878 0.00006 -0.00055 0.00281 0.00226 -1.25652 D162 -2.45716 -0.00004 -0.00147 -0.00113 -0.00260 -2.45976 D163 -0.37338 0.00001 -0.00129 -0.00118 -0.00247 -0.37585 D164 1.70079 0.00006 -0.00126 -0.00111 -0.00237 1.69843 D165 1.76913 -0.00007 -0.00152 -0.00095 -0.00247 1.76665 D166 -2.43028 -0.00002 -0.00134 -0.00101 -0.00235 -2.43262 D167 -0.35610 0.00003 -0.00131 -0.00093 -0.00224 -0.35834 D168 -0.38976 -0.00008 -0.00130 -0.00161 -0.00291 -0.39267 D169 1.69402 -0.00002 -0.00112 -0.00166 -0.00278 1.69124 D170 -2.51499 0.00003 -0.00109 -0.00159 -0.00268 -2.51766 D171 3.09669 0.00006 -0.00045 -0.00023 -0.00068 3.09601 D172 0.97983 -0.00010 -0.00073 0.00062 -0.00011 0.97973 D173 -1.14709 -0.00002 -0.00064 0.00055 -0.00010 -1.14718 D174 2.74362 -0.00004 0.00007 0.00118 0.00125 2.74487 D175 -1.48535 -0.00008 -0.00013 0.00124 0.00111 -1.48424 D176 0.66295 0.00005 -0.00004 0.00167 0.00163 0.66458 D177 3.10952 -0.00005 -0.00080 -0.00015 -0.00095 3.10857 D178 0.03098 -0.00001 0.00085 -0.00030 0.00056 0.03153 D179 3.13024 0.00000 -0.00050 0.00192 0.00142 3.13166 D180 -1.06381 0.00001 -0.00057 0.00216 0.00159 -1.06221 D181 1.04438 0.00002 -0.00057 0.00217 0.00160 1.04598 D182 -2.55491 0.00009 0.00057 -0.00238 -0.00181 -2.55672 D183 1.61147 -0.00007 0.00084 -0.00342 -0.00258 1.60889 D184 -0.48969 -0.00002 0.00047 -0.00211 -0.00164 -0.49133 D185 1.69147 0.00010 0.00064 -0.00251 -0.00187 1.68960 D186 -0.42534 -0.00005 0.00091 -0.00354 -0.00263 -0.42797 D187 -2.52650 -0.00001 0.00054 -0.00223 -0.00169 -2.52819 D188 -0.51097 0.00013 0.00026 -0.00134 -0.00108 -0.51205 D189 -2.62778 -0.00002 0.00053 -0.00238 -0.00185 -2.62963 D190 1.55424 0.00003 0.00016 -0.00106 -0.00091 1.55334 D191 -0.69347 0.00008 -0.00116 0.00408 0.00293 -0.69054 D192 -2.75252 0.00008 -0.00126 0.00440 0.00314 -2.74938 D193 1.48117 0.00003 -0.00120 0.00422 0.00301 1.48418 D194 -1.40572 0.00005 0.00538 -0.00988 -0.00451 -1.41022 D195 1.70917 -0.00007 0.00221 -0.01140 -0.00919 1.69998 D196 0.63847 0.00006 0.00534 -0.00964 -0.00430 0.63417 D197 -2.52983 -0.00006 0.00217 -0.01115 -0.00898 -2.53881 D198 2.66544 0.00005 0.00536 -0.00981 -0.00445 2.66100 D199 -0.50286 -0.00007 0.00220 -0.01133 -0.00913 -0.51198 D200 1.72515 0.00000 0.00090 -0.00199 -0.00109 1.72406 D201 -0.37678 -0.00001 0.00088 -0.00203 -0.00115 -0.37793 D202 -2.45673 -0.00004 0.00098 -0.00235 -0.00137 -2.45810 D203 -0.35375 0.00001 0.00070 -0.00152 -0.00082 -0.35457 D204 -2.45569 0.00000 0.00068 -0.00156 -0.00088 -2.45656 D205 1.74756 -0.00003 0.00078 -0.00188 -0.00110 1.74646 D206 -2.44987 0.00000 0.00068 -0.00117 -0.00049 -2.45036 D207 1.73137 0.00000 0.00066 -0.00121 -0.00054 1.73083 D208 -0.34857 -0.00004 0.00076 -0.00153 -0.00077 -0.34934 D209 1.12255 -0.00006 0.00033 -0.00138 -0.00105 1.12150 D210 -0.98547 -0.00006 0.00022 -0.00112 -0.00090 -0.98637 D211 -3.02443 -0.00005 0.00017 -0.00115 -0.00098 -3.02541 D212 0.58543 -0.00004 0.00168 -0.00583 -0.00415 0.58128 D213 2.72193 -0.00002 0.00154 -0.00538 -0.00384 2.71809 D214 -1.52099 -0.00002 0.00176 -0.00596 -0.00420 -1.52519 D215 -0.70722 0.00003 -0.00083 0.00149 0.00066 -0.70656 D216 1.29936 0.00004 -0.00091 0.00133 0.00042 1.29977 D217 -2.98260 0.00000 -0.00111 0.00162 0.00051 -2.98209 D218 1.38981 0.00001 -0.00085 0.00153 0.00068 1.39049 D219 -2.88680 0.00002 -0.00093 0.00137 0.00044 -2.88636 D220 -0.88557 -0.00002 -0.00112 0.00165 0.00053 -0.88504 D221 -2.79764 0.00001 -0.00077 0.00151 0.00074 -2.79690 D222 -0.79107 0.00001 -0.00085 0.00135 0.00050 -0.79057 D223 1.21016 -0.00002 -0.00105 0.00163 0.00059 1.21075 D224 -2.80328 -0.00010 0.00224 -0.00703 -0.00479 -2.80807 D225 -0.68326 -0.00004 0.00211 -0.00692 -0.00481 -0.68808 D226 1.40889 -0.00008 0.00228 -0.00714 -0.00486 1.40403 D227 -0.94243 0.00010 0.00022 0.00105 0.00127 -0.94116 D228 1.11523 -0.00004 0.00002 0.00107 0.00109 1.11632 D229 -3.07237 -0.00005 0.00035 -0.00016 0.00019 -3.07217 D230 -2.95326 0.00009 0.00031 0.00110 0.00142 -2.95185 D231 -0.89560 -0.00004 0.00011 0.00113 0.00124 -0.89436 D232 1.19999 -0.00006 0.00045 -0.00010 0.00034 1.20033 D233 1.29141 0.00017 0.00030 0.00150 0.00180 1.29321 D234 -2.93412 0.00003 0.00010 0.00153 0.00163 -2.93249 D235 -0.83853 0.00001 0.00043 0.00030 0.00073 -0.83780 D236 1.16292 0.00001 -0.00006 0.00062 0.00056 1.16348 D237 -1.05810 -0.00002 -0.00014 0.00045 0.00031 -1.05779 D238 -3.10530 0.00002 -0.00020 0.00091 0.00071 -3.10458 D239 3.09228 -0.00008 -0.00148 -0.00111 -0.00259 3.08968 D240 -0.02317 0.00004 0.00161 0.00039 0.00200 -0.02117 D241 1.04449 -0.00002 -0.00011 0.00037 0.00026 1.04475 D242 3.13385 0.00000 -0.00011 0.00037 0.00027 3.13412 D243 -1.06137 0.00001 -0.00014 0.00047 0.00033 -1.06104 Item Value Threshold Converged? Maximum Force 0.000947 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.037946 0.001800 NO RMS Displacement 0.009336 0.001200 NO Predicted change in Energy=-1.467560D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:50:22 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.383277 -0.176574 -0.773469 2 6 0 5.549683 0.758425 0.434356 3 6 0 5.792314 2.070693 -0.304467 4 6 0 7.323971 2.280736 -0.391290 5 6 0 8.014097 1.006700 -0.793269 6 1 0 5.341784 2.883275 0.274250 7 1 0 7.505502 3.048377 -1.158236 8 1 0 9.055170 1.030284 -1.093052 9 1 0 6.090643 0.761871 1.389431 10 8 0 6.075662 -0.329871 -0.377399 11 8 0 4.202079 0.511984 0.591760 12 8 0 5.181148 2.085973 -1.580469 13 1 0 5.339868 1.221714 -1.994501 14 8 0 7.869491 2.674336 0.869224 15 1 0 7.571124 3.580544 1.052852 16 6 0 8.051519 -1.441823 -1.206636 17 8 0 7.234219 -2.502514 -1.069808 18 8 0 9.187089 -1.496803 -1.627827 19 6 0 7.795978 -3.771855 -1.451751 20 1 0 8.073880 -3.761203 -2.508807 21 1 0 8.681653 -3.990164 -0.849948 22 1 0 7.009294 -4.501776 -1.263296 23 6 0 2.601346 0.192662 2.372900 24 6 0 1.434324 -0.278716 0.324931 25 6 0 2.303792 -1.522915 -0.041107 26 6 0 3.400592 -1.753611 1.025922 27 6 0 3.812368 -0.403919 1.630895 28 1 0 2.550617 -0.269900 3.365576 29 1 0 2.780515 -1.315931 -1.003533 30 1 0 2.938252 -2.324669 1.846158 31 1 0 4.640354 -0.535251 2.333552 32 1 0 1.905054 0.612790 -0.105450 33 8 0 1.355989 -0.125361 1.745586 34 8 0 0.151559 -0.352723 -0.233623 35 8 0 1.532455 -2.700935 -0.253534 36 1 0 1.385056 -3.140389 0.599079 37 8 0 4.470462 -2.547222 0.581708 38 1 0 5.060229 -2.011739 0.017738 39 6 0 2.798577 1.702980 2.604169 40 8 0 1.772101 2.499065 2.320927 41 8 0 3.844964 2.113164 3.056748 42 6 0 -2.067502 0.438113 0.273661 43 6 0 -3.610985 -1.020218 -0.819724 44 6 0 -3.093790 -2.052198 0.209232 45 6 0 -1.564504 -2.059783 0.214555 46 6 0 -1.002647 -0.635492 0.563776 47 1 0 -2.759548 0.455494 1.126471 48 1 0 -3.441969 -3.042644 -0.117044 49 1 0 -1.234502 -2.760123 0.998861 50 1 0 -0.752895 -0.584355 1.621970 51 1 0 -3.623552 -1.446518 -1.826741 52 8 0 -2.783544 0.130985 -0.921607 53 8 0 -4.913122 -0.680459 -0.404334 54 8 0 -3.533894 -1.765502 1.526155 55 1 0 -4.492204 -1.596205 1.479074 56 8 0 -1.178556 -2.500136 -1.062905 57 1 0 -0.201292 -2.466039 -1.077924 58 6 0 -1.466109 1.830938 0.178705 59 8 0 -2.014327 2.573988 -0.784974 60 8 0 -0.621747 2.244518 0.950687 61 6 0 -1.517022 3.924902 -0.901324 62 1 0 -2.068534 4.359597 -1.734081 63 1 0 -1.703217 4.476567 0.022888 64 1 0 -0.444570 3.913332 -1.107530 65 6 0 -7.283096 -0.478087 -0.828258 66 6 0 -6.942574 1.461631 0.572377 67 6 0 -5.851527 2.066475 -0.355575 68 6 0 -5.739259 1.277632 -1.668818 69 6 0 -5.852963 -0.223984 -1.392837 70 1 0 -7.938306 -0.722411 -1.670168 71 1 0 -4.885905 2.038943 0.168132 72 1 0 -6.613599 1.546407 -2.273328 73 1 0 -5.703455 -0.798809 -2.315003 74 1 0 -6.493403 0.817562 1.332186 75 8 0 -7.852715 0.658871 -0.217762 76 8 0 -7.672731 2.434764 1.215859 77 1 0 -7.730125 3.188755 0.600218 78 8 0 -6.202630 3.417799 -0.642129 79 1 0 -5.702112 3.665670 -1.437377 80 8 0 -4.617960 1.685305 -2.428048 81 1 0 -3.809159 1.432134 -1.937808 82 6 0 -7.252054 -1.689995 0.112819 83 8 0 -7.291054 -2.830555 -0.606125 84 8 0 -7.169635 -1.649329 1.319875 85 1 0 0.997147 2.007230 1.967085 86 6 0 -7.200100 -4.047701 0.157507 87 1 0 -8.026499 -4.112711 0.869454 88 1 0 -7.254725 -4.855453 -0.572449 89 1 0 -6.254042 -4.085932 0.704827 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1243721 0.0232743 0.0213920 Leave Link 202 at Thu Mar 27 06:50:22 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7761.4558948608 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:50:22 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 717 717 717 717 728 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:50:24 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:50:24 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= 0.000259 -0.000099 0.000242 Rot= 1.000000 -0.000077 0.000010 -0.000002 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.87744533890 Leave Link 401 at Thu Mar 27 06:50:30 2014, MaxMem= 1048576000 cpu: 43.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.98154297542 DIIS: error= 3.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98154297542 IErMin= 1 ErrMin= 3.55D-04 ErrMax= 3.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-04 BMatP= 1.93D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.55D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.410 Goal= None Shift= 0.000 RMSDP=3.67D-05 MaxDP=3.02D-03 OVMax= 2.87D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.67D-05 CP: 1.00D+00 E= -2856.98186058123 Delta-E= -0.000317605813 Rises=F Damp=F DIIS: error= 4.09D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.98186058123 IErMin= 2 ErrMin= 4.09D-05 ErrMax= 4.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-06 BMatP= 1.93D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-01 0.106D+01 Coeff: -0.551D-01 0.106D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.06D-06 MaxDP=3.49D-04 DE=-3.18D-04 OVMax= 5.66D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.98175835397 Delta-E= 0.000102227263 Rises=F Damp=F DIIS: error= 7.32D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98175835397 IErMin= 1 ErrMin= 7.32D-05 ErrMax= 7.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 1.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.06D-06 MaxDP=3.49D-04 DE= 1.02D-04 OVMax= 1.37D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.54D-05 CP: 1.00D+00 E= -2856.98175125124 Delta-E= 0.000007102728 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.98175835397 IErMin= 1 ErrMin= 7.32D-05 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-05 BMatP= 1.40D-05 IDIUse=3 WtCom= 4.67D-01 WtEn= 5.33D-01 Coeff-Com: 0.586D+00 0.414D+00 Coeff-En: 0.627D+00 0.373D+00 Coeff: 0.608D+00 0.392D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.68D-06 MaxDP=7.65D-04 DE= 7.10D-06 OVMax= 1.19D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.49D-06 CP: 1.00D+00 9.43D-01 E= -2856.98176894013 Delta-E= -0.000017688893 Rises=F Damp=F DIIS: error= 3.82D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.98176894013 IErMin= 3 ErrMin= 3.82D-05 ErrMax= 3.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 1.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.627D-01 0.192D+00 0.745D+00 Coeff: 0.627D-01 0.192D+00 0.745D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=2.59D-04 DE=-1.77D-05 OVMax= 3.59D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.40D-06 CP: 1.00D+00 9.57D-01 8.48D-01 E= -2856.98176951861 Delta-E= -0.000000578475 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.98176951861 IErMin= 4 ErrMin= 2.09D-05 ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-07 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-02 0.988D-01 0.509D+00 0.395D+00 Coeff: -0.343D-02 0.988D-01 0.509D+00 0.395D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=8.39D-07 MaxDP=8.49D-05 DE=-5.78D-07 OVMax= 1.01D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.87D-07 CP: 1.00D+00 9.59D-01 8.50D-01 4.18D-01 E= -2856.98177001131 Delta-E= -0.000000492702 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.98177001131 IErMin= 5 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-09 BMatP= 6.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-02 0.474D-01 0.247D+00 0.201D+00 0.508D+00 Coeff: -0.262D-02 0.474D-01 0.247D+00 0.201D+00 0.508D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=9.46D-08 MaxDP=7.66D-06 DE=-4.93D-07 OVMax= 6.25D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.74D-08 CP: 1.00D+00 9.60D-01 8.49D-01 4.19D-01 6.47D-01 E= -2856.98177001471 Delta-E= -0.000000003403 Rises=F Damp=F DIIS: error= 4.15D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.98177001471 IErMin= 6 ErrMin= 4.15D-07 ErrMax= 4.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-10 BMatP= 4.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-02 0.146D-01 0.767D-01 0.643D-01 0.273D+00 0.572D+00 Coeff: -0.103D-02 0.146D-01 0.767D-01 0.643D-01 0.273D+00 0.572D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.66D-08 MaxDP=2.21D-06 DE=-3.40D-09 OVMax= 3.04D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.94D-08 CP: 1.00D+00 9.60D-01 8.49D-01 4.18D-01 7.00D-01 CP: 7.75D-01 E= -2856.98177001504 Delta-E= -0.000000000329 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.98177001504 IErMin= 7 ErrMin= 2.17D-07 ErrMax= 2.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-11 BMatP= 4.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-03 0.411D-02 0.217D-01 0.188D-01 0.115D+00 0.342D+00 Coeff-Com: 0.499D+00 Coeff: -0.356D-03 0.411D-02 0.217D-01 0.188D-01 0.115D+00 0.342D+00 Coeff: 0.499D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=1.26D-06 DE=-3.29D-10 OVMax= 2.12D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.94D-09 CP: 1.00D+00 9.60D-01 8.49D-01 4.19D-01 7.09D-01 CP: 8.09D-01 6.21D-01 E= -2856.98177001504 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.98177001504 IErMin= 8 ErrMin= 1.09D-07 ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-12 BMatP= 6.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-04-0.112D-03-0.500D-03-0.129D-04 0.222D-01 0.111D+00 Coeff-Com: 0.310D+00 0.558D+00 Coeff: -0.329D-04-0.112D-03-0.500D-03-0.129D-04 0.222D-01 0.111D+00 Coeff: 0.310D+00 0.558D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.95D-09 MaxDP=4.43D-07 DE= 1.82D-12 OVMax= 8.64D-07 SCF Done: E(RB3LYP) = -2856.98177002 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0086 KE= 2.832502333798D+03 PE=-2.221569825494D+04 EE= 8.764758256265D+03 Leave Link 502 at Thu Mar 27 06:53:23 2014, MaxMem= 1048576000 cpu: 1377.8 (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 Thu Mar 27 06:53:23 2014, MaxMem= 1048576000 cpu: 4.3 (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 Thu Mar 27 06:53:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 06:54:17 2014, MaxMem= 1048576000 cpu: 430.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.77166747D-01-1.18679119D+00-1.11789966D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136053 0.000053214 0.000003074 2 6 0.000009736 0.000034500 0.000011457 3 6 -0.000002043 0.000070143 -0.000021839 4 6 -0.000138511 -0.000105229 -0.000250912 5 6 0.000072423 -0.000021396 0.000073859 6 1 -0.000000229 -0.000072311 -0.000041509 7 1 -0.000035031 -0.000003588 0.000020440 8 1 -0.000055367 0.000010139 0.000031802 9 1 -0.000053658 -0.000073566 -0.000024633 10 8 0.000046826 -0.000037601 0.000053692 11 8 0.000008620 -0.000111211 -0.000026065 12 8 0.000038391 0.000016789 0.000033132 13 1 -0.000007473 -0.000026191 0.000009056 14 8 0.000129821 0.000042005 0.000175705 15 1 -0.000023433 0.000025863 -0.000002276 16 6 0.000111425 -0.000006634 -0.000122339 17 8 0.000040931 -0.000034719 0.000033196 18 8 -0.000134937 -0.000006916 0.000060621 19 6 -0.000014883 -0.000008563 0.000003822 20 1 -0.000011817 -0.000012444 0.000057405 21 1 -0.000043901 0.000007473 -0.000036961 22 1 0.000063165 0.000030650 -0.000021668 23 6 -0.000123440 0.000210816 -0.000037822 24 6 0.000039775 0.000081710 -0.000055915 25 6 -0.000117939 0.000036857 -0.000124590 26 6 -0.000127730 0.000058845 0.000139773 27 6 0.000167527 0.000160218 0.000061915 28 1 -0.000052228 0.000006831 -0.000120493 29 1 -0.000068667 -0.000053410 0.000080089 30 1 0.000042214 0.000004720 -0.000089789 31 1 -0.000053992 -0.000035912 -0.000051042 32 1 0.000057363 -0.000044670 0.000041112 33 8 0.000065076 -0.000146041 0.000118047 34 8 0.000052497 0.000098576 0.000014185 35 8 -0.000023881 0.000045886 -0.000070995 36 1 0.000023993 -0.000045120 0.000004264 37 8 0.000120609 0.000002432 -0.000002202 38 1 -0.000007162 0.000014751 -0.000044229 39 6 0.000334173 -0.000039311 0.000283621 40 8 -0.000013509 0.000013425 -0.000021660 41 8 -0.000234706 -0.000006115 -0.000098817 42 6 0.000180148 -0.000006219 -0.000078321 43 6 -0.000035247 0.000000835 -0.000038286 44 6 0.000071689 -0.000097618 -0.000008303 45 6 0.000029302 0.000093940 0.000086765 46 6 -0.000022746 -0.000255130 0.000026791 47 1 0.000041118 -0.000014612 -0.000065093 48 1 -0.000029140 0.000068596 0.000026615 49 1 0.000013410 -0.000001992 -0.000023978 50 1 -0.000068162 0.000050260 -0.000084141 51 1 0.000002970 -0.000000734 0.000083036 52 8 -0.000141441 0.000050389 0.000086322 53 8 -0.000044456 0.000055450 -0.000256468 54 8 -0.000056369 0.000054696 0.000011307 55 1 0.000025285 -0.000120577 -0.000005840 56 8 -0.000052112 -0.000023251 0.000020328 57 1 0.000045726 0.000041847 0.000036623 58 6 0.000048646 0.000102994 0.000228125 59 8 0.000111870 -0.000017920 -0.000014155 60 8 -0.000249808 -0.000060141 -0.000255708 61 6 0.000020827 -0.000004265 0.000056583 62 1 0.000043960 0.000002074 0.000040935 63 1 -0.000007808 -0.000039477 -0.000049498 64 1 -0.000061793 -0.000002465 -0.000019122 65 6 -0.000112107 -0.000142021 0.000045693 66 6 -0.000022938 -0.000013192 -0.000086880 67 6 -0.000060192 0.000026936 0.000113939 68 6 -0.000160603 0.000067983 0.000060108 69 6 0.000115963 -0.000178924 0.000067911 70 1 0.000020896 0.000086300 0.000020852 71 1 -0.000039444 -0.000012382 -0.000040280 72 1 0.000109063 0.000010963 0.000019779 73 1 -0.000025735 0.000022207 0.000083502 74 1 -0.000051736 0.000057761 -0.000038609 75 8 0.000068391 0.000030213 0.000115202 76 8 0.000103404 0.000051577 -0.000058795 77 1 -0.000030679 -0.000058162 0.000043307 78 8 -0.000110117 -0.000125019 -0.000017184 79 1 0.000094916 0.000052344 -0.000012256 80 8 0.000102691 -0.000000507 -0.000055752 81 1 -0.000031081 0.000013552 0.000023643 82 6 0.000331124 -0.000151107 -0.000036914 83 8 -0.000065200 0.000129760 0.000060212 84 8 -0.000133743 0.000092784 -0.000116748 85 1 0.000089764 0.000032716 -0.000030752 86 6 -0.000021065 -0.000052624 -0.000013565 87 1 0.000064224 -0.000002600 -0.000032602 88 1 0.000005317 0.000040275 0.000063753 89 1 -0.000050957 0.000009589 -0.000026591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334173 RMS 0.000084931 Leave Link 716 at Thu Mar 27 06:54:17 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000445247 RMS 0.000064940 Search for a local minimum. Step number 22 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .64940D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 DE= -1.32D-05 DEPred=-1.47D-05 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 9.7488D-01 1.0855D-01 Trust test= 8.97D-01 RLast= 3.62D-02 DXMaxT set to 5.80D-01 ITU= 1 0 1 1 0 1 0 1 0 -1 1 1 1 1 0 -1 1 0 0 -1 ITU= 1 0 Eigenvalues --- 0.00111 0.00238 0.00314 0.00375 0.00402 Eigenvalues --- 0.00555 0.00586 0.00656 0.00734 0.00776 Eigenvalues --- 0.00939 0.00974 0.01041 0.01086 0.01152 Eigenvalues --- 0.01230 0.01279 0.01283 0.01303 0.01372 Eigenvalues --- 0.01382 0.01432 0.01447 0.01487 0.01515 Eigenvalues --- 0.01524 0.01539 0.01559 0.01660 0.01686 Eigenvalues --- 0.01859 0.01890 0.01934 0.02038 0.02154 Eigenvalues --- 0.02168 0.02212 0.02232 0.02359 0.02856 Eigenvalues --- 0.03020 0.03087 0.03234 0.03531 0.03661 Eigenvalues --- 0.03795 0.04073 0.04105 0.04272 0.04328 Eigenvalues --- 0.04407 0.04489 0.04553 0.04656 0.04662 Eigenvalues --- 0.04680 0.04821 0.04850 0.04956 0.05000 Eigenvalues --- 0.05096 0.05167 0.05187 0.05312 0.05358 Eigenvalues --- 0.05427 0.05555 0.05694 0.05718 0.05757 Eigenvalues --- 0.05903 0.05983 0.06021 0.06146 0.06191 Eigenvalues --- 0.06388 0.06448 0.06595 0.06657 0.06673 Eigenvalues --- 0.06831 0.06959 0.06983 0.07038 0.07113 Eigenvalues --- 0.07225 0.07471 0.07605 0.07735 0.07875 Eigenvalues --- 0.07888 0.08083 0.08655 0.08993 0.09379 Eigenvalues --- 0.09609 0.09733 0.10240 0.10257 0.10267 Eigenvalues --- 0.10360 0.10674 0.10704 0.10722 0.11367 Eigenvalues --- 0.11598 0.11742 0.11955 0.12732 0.13271 Eigenvalues --- 0.13540 0.14693 0.15842 0.15888 0.15942 Eigenvalues --- 0.15965 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16012 0.16015 Eigenvalues --- 0.16029 0.16042 0.16066 0.16103 0.16150 Eigenvalues --- 0.16351 0.16532 0.16723 0.16823 0.17039 Eigenvalues --- 0.17296 0.17638 0.18074 0.18266 0.18548 Eigenvalues --- 0.19368 0.19460 0.19733 0.20017 0.20101 Eigenvalues --- 0.20351 0.20491 0.21007 0.21440 0.21561 Eigenvalues --- 0.22056 0.22629 0.23483 0.23883 0.24704 Eigenvalues --- 0.24949 0.24997 0.24999 0.25000 0.25032 Eigenvalues --- 0.25047 0.25202 0.25349 0.25608 0.25921 Eigenvalues --- 0.26176 0.26238 0.26720 0.26837 0.27152 Eigenvalues --- 0.27472 0.27624 0.27715 0.27736 0.28075 Eigenvalues --- 0.28315 0.28383 0.28936 0.29360 0.29979 Eigenvalues --- 0.30341 0.30479 0.30522 0.30555 0.30634 Eigenvalues --- 0.30639 0.30677 0.30729 0.30795 0.30857 Eigenvalues --- 0.30918 0.31024 0.31081 0.31141 0.31186 Eigenvalues --- 0.31241 0.31329 0.31506 0.31554 0.31747 Eigenvalues --- 0.31766 0.31784 0.31839 0.31899 0.31920 Eigenvalues --- 0.31931 0.31938 0.31949 0.32263 0.33473 Eigenvalues --- 0.34569 0.35299 0.36042 0.36789 0.37255 Eigenvalues --- 0.38192 0.38295 0.38946 0.39541 0.40419 Eigenvalues --- 0.40756 0.40849 0.40944 0.41052 0.41396 Eigenvalues --- 0.41949 0.42376 0.42619 0.42774 0.43004 Eigenvalues --- 0.43472 0.43808 0.44043 0.44098 0.44568 Eigenvalues --- 0.44709 0.46548 0.47343 0.49980 0.51250 Eigenvalues --- 0.52001 0.52301 0.52665 0.53131 0.53266 Eigenvalues --- 0.53413 0.53543 0.53622 0.54066 0.54128 Eigenvalues --- 0.54165 0.54209 0.54594 0.55124 0.60756 Eigenvalues --- 0.65089 0.87725 0.89741 0.90013 0.90295 Eigenvalues --- 0.98633 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.81705461D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.48D-05 SmlDif= 1.00D-05 RMS Error= 0.1586215513D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.96040 0.07308 -0.04256 -0.03424 0.04333 Iteration 1 RMS(Cart)= 0.00711637 RMS(Int)= 0.00000833 Iteration 2 RMS(Cart)= 0.00002104 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 ITry= 1 IFail=0 DXMaxC= 3.41D-02 DCOld= 1.00D+10 DXMaxT= 5.80D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53425 0.00000 0.00000 -0.00009 -0.00009 2.53416 R2 2.59810 -0.00010 -0.00002 -0.00003 -0.00005 2.59805 R3 2.82515 0.00004 0.00002 -0.00007 -0.00005 2.82509 R4 2.88255 -0.00004 -0.00002 -0.00016 -0.00018 2.88237 R5 2.07424 -0.00005 0.00000 -0.00005 -0.00005 2.07419 R6 2.75147 -0.00003 -0.00003 0.00030 0.00028 2.75175 R7 2.60587 -0.00017 -0.00002 -0.00010 -0.00012 2.60574 R8 2.92611 -0.00008 -0.00002 -0.00016 -0.00017 2.92593 R9 2.06852 -0.00008 -0.00001 -0.00002 -0.00003 2.06849 R10 2.67377 -0.00005 -0.00001 -0.00021 -0.00021 2.67356 R11 2.84153 -0.00003 0.00000 -0.00004 -0.00004 2.84149 R12 2.07907 -0.00002 0.00000 0.00000 0.00000 2.07907 R13 2.70000 0.00021 0.00002 0.00043 0.00045 2.70045 R14 2.04777 -0.00006 -0.00001 -0.00008 -0.00009 2.04768 R15 2.71921 -0.00020 -0.00003 -0.00019 -0.00022 2.71899 R16 1.83562 0.00002 0.00000 0.00002 0.00002 1.83564 R17 1.83601 0.00003 0.00000 0.00004 0.00004 1.83605 R18 2.54361 0.00000 -0.00001 0.00012 0.00012 2.54372 R19 2.29113 -0.00015 -0.00001 -0.00003 -0.00004 2.29109 R20 2.72060 -0.00002 0.00000 -0.00007 -0.00007 2.72053 R21 2.06552 -0.00006 -0.00001 -0.00007 -0.00008 2.06544 R22 2.06512 -0.00006 -0.00001 -0.00007 -0.00007 2.06505 R23 2.05900 -0.00007 -0.00001 -0.00008 -0.00009 2.05891 R24 2.91107 0.00006 0.00000 0.00046 0.00046 2.91153 R25 2.07177 -0.00011 -0.00002 -0.00016 -0.00018 2.07159 R26 2.70275 0.00005 0.00001 -0.00018 -0.00017 2.70258 R27 2.91131 0.00004 0.00000 -0.00013 -0.00013 2.91118 R28 2.95063 -0.00010 -0.00002 -0.00024 -0.00026 2.95037 R29 2.07147 -0.00003 -0.00001 0.00011 0.00010 2.07157 R30 2.70430 0.00007 0.00001 0.00027 0.00028 2.70457 R31 2.64760 -0.00002 0.00000 -0.00005 -0.00005 2.64756 R32 2.92434 0.00001 0.00004 0.00010 0.00014 2.92449 R33 2.06696 -0.00011 -0.00003 -0.00009 -0.00012 2.06684 R34 2.69100 0.00001 0.00001 0.00027 0.00028 2.69127 R35 2.90134 -0.00006 0.00000 -0.00030 -0.00030 2.90104 R36 2.08098 -0.00009 -0.00002 -0.00009 -0.00011 2.08086 R37 2.65354 0.00009 0.00001 0.00007 0.00008 2.65363 R38 2.06710 -0.00007 -0.00001 -0.00006 -0.00007 2.06703 R39 2.70435 0.00005 0.00003 0.00006 0.00009 2.70444 R40 1.83391 0.00002 0.00001 -0.00001 0.00000 1.83391 R41 1.84442 0.00003 0.00000 0.00003 0.00003 1.84445 R42 2.51243 -0.00002 0.00000 0.00011 0.00010 2.51254 R43 2.28962 -0.00024 -0.00001 -0.00005 -0.00006 2.28956 R44 1.85892 -0.00008 0.00000 -0.00009 -0.00009 1.85883 R45 2.90963 0.00000 0.00002 -0.00032 -0.00030 2.90933 R46 2.07570 -0.00008 -0.00001 -0.00016 -0.00017 2.07553 R47 2.69623 -0.00003 -0.00002 0.00046 0.00045 2.69668 R48 2.87254 -0.00005 -0.00001 -0.00021 -0.00022 2.87232 R49 2.92219 0.00005 -0.00001 0.00037 0.00036 2.92256 R50 2.06661 -0.00008 -0.00001 0.00000 -0.00001 2.06661 R51 2.68601 0.00000 -0.00002 0.00048 0.00046 2.68647 R52 2.66146 -0.00007 0.00000 -0.00035 -0.00035 2.66111 R53 2.88999 -0.00001 -0.00001 -0.00018 -0.00019 2.88980 R54 2.07755 -0.00006 -0.00001 0.00002 0.00001 2.07756 R55 2.67926 0.00000 -0.00001 -0.00021 -0.00022 2.67905 R56 2.96768 -0.00010 -0.00003 0.00027 0.00025 2.96792 R57 2.08257 -0.00001 0.00000 -0.00001 0.00000 2.08257 R58 2.65557 -0.00006 -0.00001 -0.00011 -0.00012 2.65544 R59 2.05691 -0.00010 -0.00001 -0.00017 -0.00017 2.05673 R60 2.71806 -0.00020 -0.00001 -0.00086 -0.00087 2.71719 R61 1.84114 -0.00005 -0.00001 0.00001 0.00000 1.84114 R62 1.84810 0.00005 0.00000 -0.00001 -0.00001 1.84809 R63 2.52216 -0.00009 -0.00002 -0.00002 -0.00004 2.52212 R64 2.29891 -0.00036 -0.00001 -0.00012 -0.00013 2.29878 R65 2.72921 -0.00004 -0.00001 -0.00003 -0.00003 2.72918 R66 2.05851 -0.00005 -0.00001 -0.00005 -0.00006 2.05845 R67 2.06419 -0.00006 -0.00001 -0.00008 -0.00009 2.06411 R68 2.06388 -0.00006 -0.00001 -0.00009 -0.00010 2.06378 R69 2.94494 -0.00003 -0.00001 -0.00021 -0.00023 2.94471 R70 2.06820 -0.00005 -0.00001 -0.00003 -0.00004 2.06816 R71 2.66568 0.00004 -0.00001 0.00065 0.00064 2.66632 R72 2.90017 -0.00012 -0.00002 -0.00052 -0.00053 2.89963 R73 2.93809 -0.00011 0.00000 -0.00062 -0.00062 2.93747 R74 2.06481 -0.00008 -0.00001 -0.00005 -0.00006 2.06476 R75 2.73658 -0.00009 -0.00003 0.00020 0.00017 2.73675 R76 2.60082 -0.00005 0.00000 -0.00002 -0.00002 2.60080 R77 2.90274 -0.00002 0.00000 -0.00004 -0.00003 2.90270 R78 2.07651 -0.00005 -0.00001 -0.00002 -0.00003 2.07648 R79 2.69342 -0.00006 -0.00001 -0.00011 -0.00012 2.69329 R80 2.89316 0.00008 0.00001 0.00035 0.00035 2.89351 R81 2.07194 -0.00010 -0.00002 -0.00013 -0.00015 2.07179 R82 2.67243 0.00008 0.00001 -0.00005 -0.00004 2.67239 R83 2.07282 -0.00009 -0.00001 0.00006 0.00005 2.07287 R84 1.84266 -0.00007 -0.00001 -0.00013 -0.00013 1.84253 R85 1.83642 0.00007 0.00000 0.00005 0.00005 1.83647 R86 1.85019 -0.00002 0.00000 -0.00004 -0.00005 1.85014 R87 2.54887 -0.00013 -0.00001 -0.00036 -0.00037 2.54851 R88 2.28761 -0.00012 -0.00001 0.00022 0.00021 2.28781 R89 2.72071 0.00000 0.00000 -0.00001 -0.00001 2.72071 R90 2.06494 -0.00007 -0.00001 -0.00010 -0.00011 2.06483 R91 2.05996 -0.00007 -0.00001 -0.00009 -0.00010 2.05986 R92 2.06668 -0.00006 -0.00001 -0.00012 -0.00013 2.06655 A1 2.15318 0.00000 0.00000 0.00008 0.00009 2.15327 A2 2.13200 -0.00003 -0.00001 -0.00007 -0.00008 2.13192 A3 1.99789 0.00002 0.00001 -0.00001 -0.00001 1.99788 A4 1.91809 0.00008 0.00006 0.00059 0.00065 1.91874 A5 1.89181 0.00003 0.00003 -0.00009 -0.00006 1.89175 A6 1.94387 0.00000 0.00001 -0.00044 -0.00043 1.94344 A7 1.88538 -0.00004 0.00000 -0.00011 -0.00011 1.88526 A8 1.96370 -0.00002 0.00001 0.00029 0.00030 1.96400 A9 1.85781 -0.00005 -0.00012 -0.00027 -0.00039 1.85742 A10 1.87674 -0.00002 0.00000 0.00004 0.00004 1.87678 A11 1.89345 0.00000 0.00000 -0.00013 -0.00013 1.89332 A12 1.95777 -0.00001 0.00000 -0.00012 -0.00012 1.95765 A13 1.91355 0.00002 0.00002 0.00023 0.00025 1.91379 A14 1.95545 0.00000 0.00000 -0.00011 -0.00011 1.95534 A15 1.86606 0.00000 -0.00002 0.00010 0.00008 1.86615 A16 1.93269 0.00000 0.00000 0.00008 0.00008 1.93277 A17 1.87229 -0.00002 -0.00002 0.00009 0.00007 1.87236 A18 1.94504 0.00002 0.00000 -0.00008 -0.00008 1.94497 A19 1.90614 0.00002 0.00001 0.00026 0.00028 1.90642 A20 1.86923 -0.00001 0.00000 -0.00014 -0.00013 1.86910 A21 1.93884 -0.00001 0.00000 -0.00021 -0.00021 1.93863 A22 2.12675 0.00000 0.00000 -0.00006 -0.00006 2.12669 A23 2.06599 0.00001 0.00000 0.00015 0.00015 2.06614 A24 2.09030 -0.00002 0.00000 -0.00008 -0.00008 2.09022 A25 2.00517 -0.00003 0.00000 -0.00007 -0.00007 2.00510 A26 2.04976 -0.00024 -0.00010 0.00002 -0.00008 2.04967 A27 1.87990 -0.00002 -0.00003 -0.00008 -0.00010 1.87980 A28 1.88224 -0.00002 0.00000 -0.00012 -0.00012 1.88213 A29 1.94556 0.00005 0.00002 0.00004 0.00006 1.94563 A30 2.16239 -0.00001 -0.00001 0.00012 0.00011 2.16250 A31 2.17523 -0.00004 -0.00002 -0.00016 -0.00017 2.17505 A32 2.01627 -0.00003 -0.00001 -0.00001 -0.00002 2.01625 A33 1.92536 0.00001 0.00001 0.00006 0.00007 1.92543 A34 1.92439 0.00000 0.00000 0.00000 0.00000 1.92439 A35 1.83697 0.00003 0.00001 -0.00002 0.00000 1.83696 A36 1.90547 -0.00001 -0.00001 -0.00002 -0.00003 1.90544 A37 1.93625 -0.00002 -0.00001 -0.00001 -0.00002 1.93622 A38 1.93486 -0.00001 0.00000 -0.00001 -0.00001 1.93485 A39 1.88506 0.00004 -0.00004 0.00000 -0.00004 1.88502 A40 1.96832 -0.00011 0.00003 -0.00042 -0.00039 1.96793 A41 1.92978 -0.00006 -0.00003 0.00040 0.00037 1.93015 A42 1.83696 -0.00008 -0.00001 -0.00075 -0.00076 1.83620 A43 1.85837 -0.00003 0.00003 -0.00007 -0.00004 1.85833 A44 1.97719 0.00024 0.00002 0.00076 0.00078 1.97798 A45 1.89325 0.00006 -0.00003 0.00010 0.00007 1.89332 A46 1.92687 0.00010 -0.00001 -0.00037 -0.00039 1.92649 A47 1.95442 -0.00045 0.00009 -0.00024 -0.00014 1.95428 A48 1.90299 -0.00010 -0.00002 -0.00017 -0.00019 1.90281 A49 1.85418 0.00018 -0.00004 0.00073 0.00069 1.85487 A50 1.92977 0.00022 0.00001 0.00000 0.00000 1.92977 A51 1.93031 -0.00007 0.00004 -0.00016 -0.00011 1.93020 A52 1.87358 0.00001 -0.00002 0.00021 0.00019 1.87377 A53 1.97419 0.00003 0.00009 0.00016 0.00025 1.97444 A54 1.90288 0.00004 -0.00001 0.00010 0.00009 1.90297 A55 1.94276 0.00003 -0.00006 -0.00015 -0.00021 1.94255 A56 1.83524 -0.00005 -0.00005 -0.00015 -0.00020 1.83504 A57 1.90788 0.00003 0.00009 -0.00024 -0.00016 1.90772 A58 1.86850 -0.00002 0.00001 0.00046 0.00047 1.86898 A59 1.98902 0.00002 -0.00005 -0.00007 -0.00013 1.98889 A60 1.84937 0.00004 0.00007 0.00044 0.00051 1.84988 A61 2.00110 -0.00009 -0.00010 -0.00031 -0.00041 2.00069 A62 1.83634 0.00002 0.00000 -0.00017 -0.00017 1.83617 A63 1.89046 0.00014 0.00010 0.00052 0.00062 1.89108 A64 1.92584 -0.00026 -0.00013 -0.00123 -0.00136 1.92449 A65 1.91272 0.00006 -0.00005 0.00063 0.00058 1.91331 A66 1.89589 0.00011 0.00013 -0.00059 -0.00046 1.89544 A67 1.90937 -0.00003 -0.00001 0.00048 0.00047 1.90984 A68 1.92899 -0.00002 -0.00005 0.00020 0.00015 1.92914 A69 1.99499 -0.00002 -0.00002 0.00024 0.00022 1.99521 A70 2.12555 0.00012 0.00000 0.00052 0.00051 2.12606 A71 1.90267 0.00003 -0.00001 0.00002 0.00001 1.90268 A72 1.91039 -0.00002 -0.00003 0.00000 -0.00003 1.91036 A73 2.04450 0.00003 0.00000 -0.00013 -0.00013 2.04437 A74 2.09270 0.00008 0.00002 0.00041 0.00043 2.09312 A75 2.14557 -0.00010 -0.00002 -0.00023 -0.00024 2.14533 A76 1.96653 -0.00003 -0.00002 -0.00027 -0.00029 1.96624 A77 1.87599 -0.00002 0.00001 -0.00033 -0.00033 1.87566 A78 1.93353 -0.00002 0.00003 0.00040 0.00043 1.93396 A79 1.95741 0.00010 0.00001 -0.00015 -0.00014 1.95727 A80 1.91520 -0.00001 -0.00001 -0.00028 -0.00028 1.91492 A81 1.85799 -0.00002 -0.00004 0.00051 0.00048 1.85847 A82 1.92139 -0.00003 0.00000 -0.00017 -0.00017 1.92123 A83 1.93523 0.00000 0.00001 0.00006 0.00007 1.93530 A84 1.97524 -0.00001 -0.00003 0.00015 0.00011 1.97535 A85 1.84831 0.00004 0.00001 -0.00015 -0.00014 1.84817 A86 1.83010 -0.00001 0.00002 -0.00042 -0.00040 1.82969 A87 1.93371 -0.00002 0.00001 0.00019 0.00020 1.93392 A88 1.94333 0.00000 -0.00001 0.00019 0.00018 1.94351 A89 1.91780 -0.00005 0.00000 0.00019 0.00019 1.91799 A90 1.87321 0.00002 0.00000 -0.00023 -0.00023 1.87298 A91 1.95983 0.00003 0.00000 0.00024 0.00024 1.96007 A92 1.88942 0.00003 0.00001 0.00013 0.00014 1.88956 A93 1.88407 0.00003 -0.00002 0.00009 0.00007 1.88414 A94 1.93856 -0.00005 0.00002 -0.00042 -0.00041 1.93815 A95 1.93269 0.00010 0.00000 0.00044 0.00044 1.93312 A96 1.88080 -0.00003 -0.00001 0.00010 0.00009 1.88090 A97 1.84734 0.00001 -0.00004 -0.00010 -0.00014 1.84720 A98 1.88700 0.00001 0.00002 -0.00025 -0.00024 1.88676 A99 1.96935 -0.00008 -0.00001 -0.00005 -0.00005 1.96930 A100 1.94505 0.00001 0.00004 -0.00012 -0.00008 1.94497 A101 1.89128 0.00006 -0.00003 -0.00031 -0.00034 1.89093 A102 1.92181 -0.00009 0.00008 0.00039 0.00047 1.92228 A103 1.92555 0.00003 0.00000 -0.00014 -0.00014 1.92541 A104 1.92097 0.00001 -0.00005 0.00025 0.00021 1.92117 A105 1.88505 0.00000 -0.00003 -0.00023 -0.00026 1.88479 A106 1.91866 0.00000 0.00003 0.00002 0.00005 1.91870 A107 1.98936 0.00009 0.00001 0.00030 0.00031 1.98967 A108 2.06916 0.00002 0.00001 0.00086 0.00087 2.07004 A109 1.87085 -0.00005 -0.00003 0.00008 0.00005 1.87090 A110 1.85197 -0.00009 -0.00005 0.00014 0.00009 1.85206 A111 1.97438 0.00008 0.00004 -0.00001 0.00003 1.97441 A112 2.14893 0.00004 0.00000 0.00021 0.00021 2.14914 A113 2.15797 -0.00012 0.00003 -0.00028 -0.00025 2.15772 A114 2.02360 -0.00014 -0.00003 -0.00011 -0.00014 2.02345 A115 1.83436 0.00004 0.00001 0.00001 0.00002 1.83438 A116 1.92362 -0.00003 -0.00002 -0.00002 -0.00004 1.92358 A117 1.92136 0.00000 0.00001 -0.00003 -0.00002 1.92134 A118 1.93797 -0.00001 -0.00001 0.00008 0.00007 1.93805 A119 1.93590 -0.00003 -0.00001 -0.00021 -0.00022 1.93568 A120 1.90973 0.00002 0.00001 0.00016 0.00016 1.90989 A121 1.88295 0.00001 0.00001 -0.00033 -0.00031 1.88264 A122 1.97789 0.00001 0.00001 0.00029 0.00030 1.97819 A123 1.90959 -0.00008 -0.00006 0.00049 0.00043 1.91002 A124 1.84534 -0.00003 0.00001 -0.00028 -0.00027 1.84507 A125 1.88339 0.00006 0.00003 0.00072 0.00075 1.88414 A126 1.95979 0.00004 0.00001 -0.00087 -0.00087 1.95892 A127 1.93464 0.00000 0.00001 -0.00019 -0.00018 1.93446 A128 1.90820 0.00002 -0.00001 0.00034 0.00034 1.90854 A129 1.95657 -0.00003 0.00001 -0.00008 -0.00006 1.95650 A130 1.88706 -0.00001 0.00000 -0.00004 -0.00004 1.88702 A131 1.88573 -0.00001 -0.00004 0.00021 0.00017 1.88590 A132 1.88981 0.00003 0.00003 -0.00025 -0.00022 1.88959 A133 1.94096 0.00002 0.00003 0.00043 0.00045 1.94142 A134 1.89913 -0.00002 -0.00001 -0.00021 -0.00022 1.89891 A135 1.89227 0.00000 0.00001 -0.00028 -0.00027 1.89200 A136 1.90749 0.00000 -0.00001 -0.00003 -0.00004 1.90745 A137 1.91030 -0.00003 -0.00004 -0.00010 -0.00013 1.91016 A138 1.91351 0.00002 0.00002 0.00018 0.00020 1.91372 A139 1.92213 0.00002 0.00003 0.00024 0.00027 1.92240 A140 1.86209 -0.00003 0.00000 0.00005 0.00006 1.86215 A141 1.94862 0.00001 0.00001 0.00026 0.00027 1.94889 A142 1.85521 0.00002 0.00001 0.00020 0.00022 1.85543 A143 2.02462 -0.00002 -0.00003 -0.00063 -0.00066 2.02396 A144 1.83965 0.00000 -0.00002 -0.00010 -0.00013 1.83952 A145 1.87435 0.00002 -0.00004 0.00011 0.00007 1.87442 A146 1.96777 0.00000 -0.00001 0.00032 0.00031 1.96809 A147 1.89906 -0.00002 0.00001 0.00036 0.00036 1.89942 A148 1.86856 -0.00004 0.00003 -0.00002 0.00001 1.86858 A149 1.92219 0.00001 -0.00002 -0.00031 -0.00032 1.92187 A150 1.93085 0.00003 0.00002 -0.00046 -0.00044 1.93041 A151 2.01434 0.00004 -0.00001 0.00051 0.00050 2.01485 A152 1.85748 0.00003 0.00002 0.00040 0.00041 1.85789 A153 1.85405 0.00002 0.00001 0.00006 0.00006 1.85411 A154 1.88771 -0.00005 -0.00002 0.00004 0.00002 1.88773 A155 1.91805 0.00002 0.00000 0.00061 0.00061 1.91866 A156 2.19725 -0.00012 -0.00001 -0.00064 -0.00065 2.19660 A157 2.16743 0.00010 0.00003 0.00009 0.00012 2.16755 A158 2.01566 -0.00001 -0.00001 0.00014 0.00014 2.01579 A159 1.92633 0.00002 0.00001 -0.00006 -0.00005 1.92628 A160 1.84222 0.00003 0.00001 0.00003 0.00004 1.84225 A161 1.92799 -0.00002 -0.00001 -0.00014 -0.00015 1.92783 A162 1.93297 -0.00001 0.00000 0.00009 0.00009 1.93306 A163 1.90295 -0.00001 -0.00001 0.00000 0.00000 1.90294 A164 1.93111 0.00000 0.00000 0.00008 0.00008 1.93119 D1 -0.01199 -0.00001 -0.00006 -0.00065 -0.00070 -0.01269 D2 3.11120 0.00000 -0.00002 0.00000 -0.00002 3.11118 D3 3.11225 -0.00002 -0.00003 -0.00029 -0.00032 3.11193 D4 -0.04775 0.00000 0.00001 0.00036 0.00037 -0.04738 D5 -0.34554 0.00001 0.00007 0.00038 0.00045 -0.34509 D6 2.81220 0.00001 0.00005 0.00004 0.00009 2.81229 D7 3.11628 -0.00003 -0.00005 -0.00300 -0.00305 3.11323 D8 -0.02601 0.00000 -0.00013 -0.00096 -0.00109 -0.02710 D9 -0.04124 -0.00004 -0.00003 -0.00267 -0.00270 -0.04393 D10 3.09966 0.00000 -0.00010 -0.00063 -0.00073 3.09892 D11 0.92217 0.00000 0.00006 0.00009 0.00015 0.92232 D12 -1.14612 -0.00002 0.00004 -0.00014 -0.00010 -1.14622 D13 3.07972 -0.00001 0.00006 -0.00010 -0.00004 3.07967 D14 -1.13467 -0.00002 0.00001 -0.00006 -0.00005 -1.13472 D15 3.08022 -0.00003 -0.00001 -0.00028 -0.00029 3.07993 D16 1.02288 -0.00003 0.00001 -0.00025 -0.00024 1.02263 D17 3.11038 0.00003 0.00013 0.00058 0.00070 3.11109 D18 1.04209 0.00001 0.00011 0.00035 0.00046 1.04255 D19 -1.01526 0.00002 0.00013 0.00039 0.00051 -1.01475 D20 0.92286 0.00002 -0.00004 -0.00005 -0.00009 0.92277 D21 -1.15473 -0.00008 -0.00013 -0.00064 -0.00077 -1.15550 D22 3.01567 0.00000 -0.00007 -0.00077 -0.00084 3.01482 D23 -2.77824 -0.00010 -0.00034 -0.00141 -0.00175 -2.77998 D24 -0.61564 -0.00001 -0.00024 -0.00075 -0.00099 -0.61663 D25 1.44621 -0.00011 -0.00031 -0.00089 -0.00121 1.44500 D26 0.78148 -0.00002 -0.00002 -0.00011 -0.00012 0.78136 D27 2.86005 0.00000 -0.00001 0.00031 0.00030 2.86035 D28 -1.29734 -0.00001 -0.00002 0.00006 0.00004 -1.29730 D29 2.83679 -0.00001 -0.00001 -0.00011 -0.00012 2.83667 D30 -1.36783 0.00000 0.00000 0.00030 0.00030 -1.36753 D31 0.75797 -0.00001 -0.00002 0.00005 0.00004 0.75801 D32 -1.37748 0.00000 -0.00001 0.00009 0.00007 -1.37741 D33 0.70109 0.00002 -0.00001 0.00050 0.00050 0.70158 D34 2.82689 0.00001 -0.00002 0.00026 0.00024 2.82712 D35 -0.74613 0.00002 -0.00018 0.00126 0.00108 -0.74505 D36 1.36668 -0.00001 -0.00018 0.00115 0.00097 1.36765 D37 -2.81969 0.00002 -0.00017 0.00143 0.00126 -2.81843 D38 -0.23440 0.00002 0.00002 0.00053 0.00056 -0.23385 D39 2.92585 0.00000 -0.00002 -0.00012 -0.00014 2.92571 D40 -2.29242 0.00003 0.00004 0.00021 0.00025 -2.29217 D41 0.86783 0.00001 0.00000 -0.00044 -0.00044 0.86738 D42 1.88961 0.00003 0.00003 0.00039 0.00042 1.89003 D43 -1.23333 0.00001 -0.00001 -0.00026 -0.00027 -1.23360 D44 -1.22552 0.00001 0.00011 0.00082 0.00093 -1.22460 D45 2.94144 0.00001 0.00011 0.00085 0.00096 2.94240 D46 0.86125 -0.00001 0.00009 0.00073 0.00083 0.86207 D47 2.37904 0.00006 0.00005 0.00403 0.00409 2.38313 D48 -1.83092 0.00012 0.00020 0.00291 0.00312 -1.82780 D49 0.29710 -0.00003 0.00002 0.00278 0.00281 0.29991 D50 -3.13214 0.00001 -0.00006 0.00098 0.00093 -3.13122 D51 0.01016 -0.00003 0.00002 -0.00107 -0.00105 0.00910 D52 -1.06508 0.00000 0.00000 -0.00004 -0.00004 -1.06512 D53 1.04088 -0.00001 -0.00001 -0.00002 -0.00003 1.04085 D54 3.12842 0.00000 0.00000 -0.00005 -0.00005 3.12837 D55 -2.75975 -0.00016 0.00021 -0.00319 -0.00298 -2.76273 D56 1.43135 0.00001 0.00022 -0.00167 -0.00145 1.42990 D57 -0.67570 -0.00002 0.00021 -0.00185 -0.00164 -0.67733 D58 1.50100 -0.00003 0.00023 -0.00204 -0.00181 1.49919 D59 -0.59109 0.00014 0.00025 -0.00052 -0.00027 -0.59136 D60 -2.69813 0.00011 0.00023 -0.00069 -0.00046 -2.69859 D61 -0.73280 -0.00021 0.00020 -0.00305 -0.00285 -0.73565 D62 -2.82488 -0.00005 0.00022 -0.00153 -0.00132 -2.82620 D63 1.35126 -0.00007 0.00020 -0.00171 -0.00151 1.34975 D64 -0.53696 -0.00010 -0.00014 -0.00028 -0.00042 -0.53737 D65 -2.58796 -0.00004 -0.00010 0.00040 0.00030 -2.58766 D66 1.67175 -0.00008 -0.00014 0.00055 0.00042 1.67217 D67 2.33407 -0.00006 0.00049 -0.00810 -0.00761 2.32646 D68 -0.83781 -0.00002 0.00052 -0.00624 -0.00572 -0.84353 D69 -1.90563 -0.00007 0.00044 -0.00792 -0.00749 -1.91312 D70 1.20568 -0.00003 0.00047 -0.00607 -0.00560 1.20008 D71 0.10512 -0.00005 0.00045 -0.00847 -0.00802 0.09711 D72 -3.06675 -0.00001 0.00049 -0.00661 -0.00613 -3.07287 D73 1.54389 0.00002 -0.00025 0.00032 0.00006 1.54395 D74 -0.53018 -0.00001 -0.00026 0.00016 -0.00010 -0.53027 D75 -2.54663 0.00003 -0.00023 0.00012 -0.00011 -2.54674 D76 -0.54029 0.00004 -0.00020 0.00068 0.00048 -0.53981 D77 -2.61435 0.00002 -0.00021 0.00053 0.00032 -2.61403 D78 1.65238 0.00006 -0.00018 0.00049 0.00031 1.65269 D79 -2.69864 0.00001 -0.00027 0.00113 0.00086 -2.69777 D80 1.51049 -0.00001 -0.00027 0.00098 0.00070 1.51119 D81 -0.50597 0.00003 -0.00025 0.00094 0.00069 -0.50528 D82 1.15076 0.00006 0.00010 0.00031 0.00041 1.15117 D83 -0.92751 0.00000 0.00015 0.00052 0.00067 -0.92683 D84 -2.95989 -0.00028 0.00022 -0.00026 -0.00005 -2.95993 D85 1.86045 -0.00007 -0.00049 -0.00197 -0.00247 1.85798 D86 -2.35870 -0.00014 -0.00050 -0.00154 -0.00204 -2.36074 D87 -0.29627 -0.00004 -0.00055 -0.00131 -0.00186 -0.29813 D88 -0.53515 -0.00004 0.00033 -0.00133 -0.00101 -0.53616 D89 1.46064 0.00001 0.00046 -0.00070 -0.00024 1.46040 D90 -2.79975 0.00003 0.00043 -0.00064 -0.00021 -2.79996 D91 1.52105 -0.00004 0.00032 -0.00111 -0.00079 1.52027 D92 -2.76634 0.00002 0.00046 -0.00048 -0.00002 -2.76636 D93 -0.74355 0.00003 0.00043 -0.00042 0.00001 -0.74354 D94 -2.74540 -0.00006 0.00022 -0.00132 -0.00109 -2.74649 D95 -0.74961 0.00000 0.00036 -0.00068 -0.00032 -0.74994 D96 1.27319 0.00002 0.00033 -0.00063 -0.00030 1.27289 D97 -1.50451 -0.00001 0.00091 -0.00360 -0.00268 -1.50719 D98 0.68146 -0.00005 0.00099 -0.00380 -0.00281 0.67866 D99 2.73949 -0.00001 0.00092 -0.00384 -0.00292 2.73657 D100 -0.94842 -0.00008 -0.00050 0.00186 0.00136 -0.94706 D101 1.12149 0.00001 -0.00036 0.00141 0.00104 1.12253 D102 -3.06680 0.00003 -0.00032 0.00174 0.00142 -3.06538 D103 -2.95653 -0.00009 -0.00059 0.00121 0.00062 -2.95592 D104 -0.88663 0.00000 -0.00046 0.00076 0.00030 -0.88633 D105 1.20827 0.00002 -0.00041 0.00109 0.00068 1.20895 D106 1.30958 -0.00009 -0.00058 0.00129 0.00071 1.31029 D107 -2.90370 -0.00001 -0.00044 0.00084 0.00039 -2.90331 D108 -0.80881 0.00002 -0.00040 0.00118 0.00077 -0.80803 D109 1.35176 -0.00002 0.00019 -0.00144 -0.00124 1.35051 D110 -0.86532 -0.00001 0.00021 -0.00075 -0.00054 -0.86586 D111 -2.88992 -0.00003 0.00018 -0.00102 -0.00084 -2.89076 D112 2.24805 0.00021 0.00025 0.00259 0.00284 2.25089 D113 -1.93324 0.00020 0.00022 0.00294 0.00316 -1.93008 D114 0.18766 0.00016 0.00031 0.00313 0.00344 0.19109 D115 -0.02457 -0.00003 0.00025 0.00152 0.00177 -0.02280 D116 -3.13489 -0.00008 0.00021 -0.00041 -0.00019 -3.13509 D117 -2.76857 -0.00007 0.00002 0.00203 0.00204 -2.76652 D118 1.41220 0.00000 -0.00003 0.00159 0.00156 1.41376 D119 -0.68255 0.00000 -0.00002 0.00156 0.00153 -0.68101 D120 1.42231 -0.00003 0.00001 0.00233 0.00234 1.42465 D121 -0.68011 0.00004 -0.00004 0.00189 0.00185 -0.67826 D122 -2.77486 0.00004 -0.00003 0.00186 0.00183 -2.77303 D123 -0.73223 -0.00005 -0.00002 0.00236 0.00234 -0.72988 D124 -2.83464 0.00002 -0.00007 0.00192 0.00185 -2.83279 D125 1.35379 0.00002 -0.00006 0.00189 0.00183 1.35563 D126 1.18699 -0.00007 -0.00002 -0.00084 -0.00086 1.18613 D127 -0.88170 -0.00002 -0.00004 -0.00051 -0.00055 -0.88224 D128 -2.92106 0.00002 0.00001 -0.00087 -0.00086 -2.92192 D129 2.45771 -0.00004 -0.00089 -0.00007 -0.00096 2.45675 D130 -0.74805 -0.00001 0.00026 -0.00146 -0.00121 -0.74925 D131 -1.77835 -0.00003 -0.00090 -0.00024 -0.00114 -1.77949 D132 1.29908 0.00000 0.00024 -0.00163 -0.00139 1.29769 D133 0.29638 -0.00006 -0.00093 -0.00036 -0.00129 0.29509 D134 -2.90938 -0.00003 0.00021 -0.00175 -0.00154 -2.91092 D135 1.44705 0.00001 -0.00013 0.00143 0.00130 1.44836 D136 -0.60374 -0.00001 -0.00013 0.00130 0.00117 -0.60257 D137 -2.73894 0.00003 -0.00015 0.00184 0.00168 -2.73726 D138 -0.60376 0.00003 -0.00013 0.00183 0.00169 -0.60207 D139 -2.65455 0.00001 -0.00014 0.00169 0.00156 -2.65299 D140 1.49343 0.00005 -0.00016 0.00223 0.00207 1.49550 D141 -2.73741 0.00001 -0.00011 0.00161 0.00150 -2.73591 D142 1.49498 0.00000 -0.00011 0.00147 0.00136 1.49634 D143 -0.64023 0.00003 -0.00013 0.00201 0.00188 -0.63835 D144 -0.48888 0.00004 0.00013 -0.00106 -0.00094 -0.48982 D145 -2.60028 0.00006 0.00012 -0.00094 -0.00082 -2.60110 D146 1.59083 0.00009 0.00011 -0.00103 -0.00092 1.58991 D147 -2.68091 -0.00004 -0.00005 -0.00154 -0.00158 -2.68249 D148 -0.58120 -0.00003 -0.00002 -0.00145 -0.00147 -0.58267 D149 1.44839 -0.00005 -0.00001 -0.00173 -0.00173 1.44665 D150 1.02301 -0.00004 0.00008 -0.00057 -0.00049 1.02252 D151 3.08356 0.00000 0.00009 -0.00057 -0.00048 3.08308 D152 -1.11679 0.00000 0.00011 -0.00071 -0.00060 -1.11739 D153 3.06369 -0.00003 0.00008 -0.00067 -0.00059 3.06310 D154 -1.15895 0.00001 0.00009 -0.00066 -0.00057 -1.15952 D155 0.92388 0.00001 0.00011 -0.00080 -0.00069 0.92319 D156 -1.11955 -0.00006 0.00009 -0.00105 -0.00096 -1.12050 D157 0.94100 -0.00002 0.00010 -0.00104 -0.00094 0.94006 D158 3.02384 -0.00002 0.00012 -0.00118 -0.00106 3.02278 D159 0.84120 0.00008 -0.00003 0.00503 0.00500 0.84621 D160 2.95784 0.00005 -0.00005 0.00549 0.00544 2.96328 D161 -1.25652 0.00007 -0.00004 0.00546 0.00542 -1.25110 D162 -2.45976 -0.00002 0.00004 -0.00124 -0.00120 -2.46096 D163 -0.37585 0.00000 0.00002 -0.00122 -0.00120 -0.37705 D164 1.69843 0.00001 -0.00003 -0.00134 -0.00136 1.69706 D165 1.76665 -0.00004 0.00004 -0.00146 -0.00142 1.76523 D166 -2.43262 -0.00002 0.00002 -0.00144 -0.00142 -2.43404 D167 -0.35834 -0.00002 -0.00002 -0.00156 -0.00158 -0.35993 D168 -0.39267 0.00000 -0.00001 -0.00110 -0.00111 -0.39378 D169 1.69124 0.00002 -0.00003 -0.00108 -0.00111 1.69013 D170 -2.51766 0.00003 -0.00008 -0.00120 -0.00127 -2.51894 D171 3.09601 0.00002 0.00028 0.00002 0.00030 3.09631 D172 0.97973 -0.00006 0.00031 -0.00043 -0.00012 0.97961 D173 -1.14718 -0.00001 0.00027 0.00002 0.00028 -1.14690 D174 2.74487 -0.00002 -0.00014 0.00121 0.00107 2.74593 D175 -1.48424 -0.00005 -0.00013 0.00144 0.00130 -1.48294 D176 0.66458 -0.00003 -0.00010 0.00132 0.00121 0.66579 D177 3.10857 0.00000 0.00054 -0.00097 -0.00044 3.10813 D178 0.03153 -0.00003 -0.00061 0.00040 -0.00021 0.03132 D179 3.13166 0.00001 -0.00011 0.00149 0.00138 3.13304 D180 -1.06221 0.00000 -0.00012 0.00158 0.00146 -1.06075 D181 1.04598 0.00002 -0.00012 0.00175 0.00163 1.04761 D182 -2.55672 -0.00002 -0.00005 -0.00170 -0.00174 -2.55847 D183 1.60889 -0.00001 -0.00004 -0.00212 -0.00216 1.60673 D184 -0.49133 -0.00003 -0.00007 -0.00137 -0.00145 -0.49278 D185 1.68960 0.00001 -0.00007 -0.00130 -0.00138 1.68823 D186 -0.42797 0.00002 -0.00006 -0.00173 -0.00179 -0.42976 D187 -2.52819 -0.00001 -0.00010 -0.00098 -0.00108 -2.52927 D188 -0.51205 0.00001 -0.00004 -0.00075 -0.00079 -0.51285 D189 -2.62963 0.00002 -0.00003 -0.00118 -0.00121 -2.63083 D190 1.55334 -0.00001 -0.00007 -0.00043 -0.00050 1.55284 D191 -0.69054 0.00003 0.00008 0.00264 0.00272 -0.68782 D192 -2.74938 0.00003 0.00005 0.00306 0.00312 -2.74627 D193 1.48418 -0.00004 0.00001 0.00283 0.00284 1.48702 D194 -1.41022 -0.00004 -0.00021 -0.00575 -0.00595 -1.41618 D195 1.69998 0.00005 0.00043 -0.00344 -0.00300 1.69698 D196 0.63417 -0.00005 -0.00021 -0.00546 -0.00567 0.62850 D197 -2.53881 0.00005 0.00043 -0.00315 -0.00272 -2.54154 D198 2.66100 -0.00003 -0.00018 -0.00585 -0.00603 2.65497 D199 -0.51198 0.00007 0.00046 -0.00354 -0.00308 -0.51507 D200 1.72406 0.00002 -0.00022 -0.00066 -0.00088 1.72318 D201 -0.37793 0.00001 -0.00022 -0.00076 -0.00097 -0.37891 D202 -2.45810 0.00000 -0.00024 -0.00070 -0.00094 -2.45904 D203 -0.35457 0.00002 -0.00022 -0.00071 -0.00093 -0.35549 D204 -2.45656 0.00001 -0.00021 -0.00081 -0.00102 -2.45758 D205 1.74646 0.00000 -0.00024 -0.00075 -0.00099 1.74547 D206 -2.45036 -0.00002 -0.00025 -0.00058 -0.00083 -2.45119 D207 1.73083 -0.00002 -0.00025 -0.00068 -0.00092 1.72991 D208 -0.34934 -0.00003 -0.00027 -0.00061 -0.00089 -0.35023 D209 1.12150 -0.00003 0.00006 -0.00135 -0.00129 1.12021 D210 -0.98637 -0.00003 0.00006 -0.00129 -0.00124 -0.98760 D211 -3.02541 -0.00004 0.00009 -0.00139 -0.00130 -3.02671 D212 0.58128 0.00003 0.00012 -0.00114 -0.00102 0.58027 D213 2.71809 0.00001 0.00011 -0.00128 -0.00117 2.71692 D214 -1.52519 0.00001 0.00010 -0.00135 -0.00125 -1.52644 D215 -0.70656 0.00000 0.00024 0.00126 0.00150 -0.70505 D216 1.29977 0.00002 0.00028 0.00165 0.00193 1.30170 D217 -2.98209 0.00001 0.00025 0.00169 0.00195 -2.98015 D218 1.39049 0.00000 0.00024 0.00126 0.00149 1.39198 D219 -2.88636 0.00001 0.00027 0.00164 0.00192 -2.88445 D220 -0.88504 0.00000 0.00025 0.00169 0.00194 -0.88311 D221 -2.79690 0.00000 0.00024 0.00140 0.00164 -2.79526 D222 -0.79057 0.00002 0.00027 0.00179 0.00206 -0.78851 D223 1.21075 0.00001 0.00025 0.00184 0.00208 1.21283 D224 -2.80807 -0.00006 -0.00024 -0.00727 -0.00751 -2.81558 D225 -0.68808 -0.00004 -0.00023 -0.00698 -0.00721 -0.69528 D226 1.40403 -0.00005 -0.00025 -0.00696 -0.00721 1.39682 D227 -0.94116 -0.00005 -0.00007 -0.00047 -0.00054 -0.94171 D228 1.11632 -0.00005 -0.00011 -0.00017 -0.00028 1.11605 D229 -3.07217 -0.00004 -0.00009 -0.00082 -0.00091 -3.07308 D230 -2.95185 -0.00003 -0.00010 -0.00076 -0.00086 -2.95271 D231 -0.89436 -0.00003 -0.00013 -0.00046 -0.00059 -0.89496 D232 1.20033 -0.00003 -0.00012 -0.00111 -0.00123 1.19910 D233 1.29321 -0.00003 -0.00006 -0.00042 -0.00048 1.29273 D234 -2.93249 -0.00003 -0.00009 -0.00011 -0.00021 -2.93270 D235 -0.83780 -0.00002 -0.00008 -0.00076 -0.00084 -0.83864 D236 1.16348 0.00000 -0.00005 0.00099 0.00095 1.16442 D237 -1.05779 -0.00002 -0.00007 0.00096 0.00089 -1.05690 D238 -3.10458 -0.00003 -0.00005 0.00113 0.00107 -3.10351 D239 3.08968 0.00003 0.00025 0.00079 0.00105 3.09073 D240 -0.02117 -0.00006 -0.00037 -0.00145 -0.00183 -0.02300 D241 1.04475 -0.00002 -0.00004 -0.00014 -0.00019 1.04456 D242 3.13412 0.00000 -0.00003 -0.00005 -0.00009 3.13403 D243 -1.06104 0.00000 -0.00003 -0.00001 -0.00005 -1.06109 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.034086 0.001800 NO RMS Displacement 0.007113 0.001200 NO Predicted change in Energy=-6.272697D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:54:18 2014, MaxMem= 1048576000 cpu: 3.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.379012 -0.181479 -0.775321 2 6 0 5.551064 0.759472 0.436521 3 6 0 5.795318 2.070303 -0.304124 4 6 0 7.327207 2.276196 -0.395060 5 6 0 8.013041 0.999986 -0.797406 6 1 0 5.348184 2.884501 0.274923 7 1 0 7.508863 3.042843 -1.162968 8 1 0 9.053330 1.020684 -1.099936 9 1 0 6.094069 0.761779 1.390405 10 8 0 6.072076 -0.331058 -0.375700 11 8 0 4.203132 0.516873 0.596501 12 8 0 5.181153 2.085756 -1.578558 13 1 0 5.335880 1.220264 -1.991552 14 8 0 7.876991 2.669560 0.863946 15 1 0 7.580707 3.576429 1.047799 16 6 0 8.042811 -1.448789 -1.209197 17 8 0 7.224296 -2.507812 -1.066239 18 8 0 9.176840 -1.507090 -1.634018 19 6 0 7.782363 -3.779014 -1.447268 20 1 0 8.055842 -3.771596 -2.505460 21 1 0 8.670169 -3.997228 -0.848651 22 1 0 6.995327 -4.507129 -1.253631 23 6 0 2.601344 0.197663 2.377591 24 6 0 1.436472 -0.270378 0.327383 25 6 0 2.305791 -1.514341 -0.039231 26 6 0 3.400772 -1.747190 1.029308 27 6 0 3.813007 -0.398496 1.635791 28 1 0 2.548850 -0.267066 3.369059 29 1 0 2.784085 -1.306336 -1.000585 30 1 0 2.937226 -2.319035 1.848232 31 1 0 4.640715 -0.530828 2.338532 32 1 0 1.908282 0.621643 -0.100873 33 8 0 1.356797 -0.119313 1.748355 34 8 0 0.154256 -0.343525 -0.232480 35 8 0 1.534414 -2.691970 -0.254632 36 1 0 1.387689 -3.133991 0.596771 37 8 0 4.470831 -2.540883 0.585562 38 1 0 5.061185 -2.005242 0.022331 39 6 0 2.799099 1.707264 2.612617 40 8 0 1.776400 2.505390 2.321310 41 8 0 3.842669 2.115702 3.073126 42 6 0 -2.067156 0.441818 0.271157 43 6 0 -3.607939 -1.019815 -0.823038 44 6 0 -3.088311 -2.051921 0.204853 45 6 0 -1.559113 -2.055205 0.211380 46 6 0 -1.000856 -0.629806 0.562432 47 1 0 -2.759562 0.458181 1.123581 48 1 0 -3.433586 -3.042783 -0.123252 49 1 0 -1.227665 -2.755384 0.995218 50 1 0 -0.753255 -0.578644 1.621036 51 1 0 -3.619857 -1.445016 -1.830523 52 8 0 -2.782607 0.133247 -0.924376 53 8 0 -4.910406 -0.683182 -0.406769 54 8 0 -3.530326 -1.769065 1.521841 55 1 0 -4.489954 -1.607315 1.475069 56 8 0 -1.171121 -2.493327 -1.066156 57 1 0 -0.193939 -2.456801 -1.080487 58 6 0 -1.467766 1.835341 0.175628 59 8 0 -2.015748 2.576615 -0.789524 60 8 0 -0.625305 2.251244 0.948326 61 6 0 -1.520561 3.928278 -0.906001 62 1 0 -2.072426 4.361909 -1.739038 63 1 0 -1.707919 4.479779 0.018020 64 1 0 -0.448116 3.918350 -1.112046 65 6 0 -7.280724 -0.482327 -0.827174 66 6 0 -6.939572 1.455529 0.577163 67 6 0 -5.851840 2.063537 -0.352060 68 6 0 -5.739815 1.276651 -1.666477 69 6 0 -5.851604 -0.225731 -1.392856 70 1 0 -7.936809 -0.723733 -1.669220 71 1 0 -4.885309 2.037611 0.170020 72 1 0 -6.614650 1.545580 -2.270057 73 1 0 -5.703063 -0.798423 -2.316535 74 1 0 -6.487464 0.811069 1.334851 75 8 0 -7.850477 0.652392 -0.211874 76 8 0 -7.669904 2.426475 1.223717 77 1 0 -7.729313 3.181805 0.610024 78 8 0 -6.206791 3.414240 -0.636477 79 1 0 -5.703163 3.666479 -1.428413 80 8 0 -4.619387 1.685949 -2.426077 81 1 0 -3.810048 1.431875 -1.937244 82 6 0 -7.248318 -1.696540 0.110418 83 8 0 -7.295204 -2.835376 -0.610420 84 8 0 -7.161691 -1.658395 1.317372 85 1 0 1.003441 2.014843 1.961502 86 6 0 -7.205241 -4.054448 0.150245 87 1 0 -8.028281 -4.117610 0.866153 88 1 0 -7.266625 -4.860450 -0.581024 89 1 0 -6.256680 -4.097338 0.692732 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1242465 0.0232842 0.0214007 Leave Link 202 at Thu Mar 27 06:54:18 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7761.6481650297 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:54:18 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 717 717 717 717 728 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:54:21 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:54:21 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= 0.000208 0.000142 0.000632 Rot= 1.000000 -0.000028 -0.000010 -0.000036 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.87763816116 Leave Link 401 at Thu Mar 27 06:54:26 2014, MaxMem= 1048576000 cpu: 43.6 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.98164637826 DIIS: error= 2.81D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98164637826 IErMin= 1 ErrMin= 2.81D-04 ErrMax= 2.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 1.39D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.81D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.406 Goal= None Shift= 0.000 RMSDP=3.35D-05 MaxDP=1.62D-03 OVMax= 2.30D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.35D-05 CP: 1.00D+00 E= -2856.98186495999 Delta-E= -0.000218581727 Rises=F Damp=F DIIS: error= 3.62D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.98186495999 IErMin= 2 ErrMin= 3.62D-05 ErrMax= 3.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-06 BMatP= 1.39D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-01 0.106D+01 Coeff: -0.553D-01 0.106D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.36D-06 MaxDP=2.65D-04 DE=-2.19D-04 OVMax= 4.07D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.98176166554 Delta-E= 0.000103294456 Rises=F Damp=F DIIS: error= 6.97D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98176166554 IErMin= 1 ErrMin= 6.97D-05 ErrMax= 6.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 1.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.36D-06 MaxDP=2.65D-04 DE= 1.03D-04 OVMax= 9.61D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.51D-05 CP: 1.00D+00 E= -2856.98175728827 Delta-E= 0.000004377263 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.98176166554 IErMin= 1 ErrMin= 6.97D-05 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 1.19D-05 IDIUse=3 WtCom= 4.88D-01 WtEn= 5.12D-01 Coeff-Com: 0.573D+00 0.427D+00 Coeff-En: 0.604D+00 0.396D+00 Coeff: 0.589D+00 0.411D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.63D-06 MaxDP=5.43D-04 DE= 4.38D-06 OVMax= 9.69D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.47D-06 CP: 1.00D+00 9.47D-01 E= -2856.98177007715 Delta-E= -0.000012788876 Rises=F Damp=F DIIS: error= 4.84D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.98177007715 IErMin= 3 ErrMin= 4.84D-05 ErrMax= 4.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 1.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.389D-01 0.247D+00 0.714D+00 Coeff: 0.389D-01 0.247D+00 0.714D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=2.24D-04 DE=-1.28D-05 OVMax= 3.95D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 1.00D+00 9.66D-01 7.72D-01 E= -2856.98177138313 Delta-E= -0.000001305987 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.98177138313 IErMin= 4 ErrMin= 2.07D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-07 BMatP= 2.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-02 0.141D+00 0.470D+00 0.393D+00 Coeff: -0.365D-02 0.141D+00 0.470D+00 0.393D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=6.60D-07 MaxDP=7.90D-05 DE=-1.31D-06 OVMax= 1.23D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.78D-07 CP: 1.00D+00 9.68D-01 7.79D-01 4.22D-01 E= -2856.98177169319 Delta-E= -0.000000310056 Rises=F Damp=F DIIS: error= 2.51D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.98177169319 IErMin= 5 ErrMin= 2.51D-06 ErrMax= 2.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-09 BMatP= 4.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-02 0.728D-01 0.245D+00 0.217D+00 0.467D+00 Coeff: -0.278D-02 0.728D-01 0.245D+00 0.217D+00 0.467D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=9.55D-08 MaxDP=1.31D-05 DE=-3.10D-07 OVMax= 1.95D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.18D-08 CP: 1.00D+00 9.68D-01 7.77D-01 4.22D-01 6.54D-01 E= -2856.98177169639 Delta-E= -0.000000003196 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.98177169639 IErMin= 6 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-10 BMatP= 4.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-02 0.258D-01 0.876D-01 0.812D-01 0.304D+00 0.503D+00 Coeff: -0.123D-02 0.258D-01 0.876D-01 0.812D-01 0.304D+00 0.503D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.24D-08 MaxDP=4.48D-06 DE=-3.20D-09 OVMax= 6.82D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.31D-08 CP: 1.00D+00 9.68D-01 7.77D-01 4.22D-01 7.07D-01 CP: 7.13D-01 E= -2856.98177169687 Delta-E= -0.000000000484 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.98177169687 IErMin= 7 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-11 BMatP= 8.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-03 0.556D-02 0.192D-01 0.189D-01 0.111D+00 0.272D+00 Coeff-Com: 0.574D+00 Coeff: -0.339D-03 0.556D-02 0.192D-01 0.189D-01 0.111D+00 0.272D+00 Coeff: 0.574D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=7.40D-07 DE=-4.84D-10 OVMax= 1.20D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.52D-09 CP: 1.00D+00 9.68D-01 7.77D-01 4.24D-01 7.22D-01 CP: 7.45D-01 7.00D-01 E= -2856.98177169692 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 3.99D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.98177169692 IErMin= 8 ErrMin= 3.99D-08 ErrMax= 3.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-12 BMatP= 5.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-04-0.523D-03-0.164D-02-0.900D-03 0.170D-01 0.726D-01 Coeff-Com: 0.287D+00 0.626D+00 Coeff: -0.154D-04-0.523D-03-0.164D-02-0.900D-03 0.170D-01 0.726D-01 Coeff: 0.287D+00 0.626D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.20D-09 MaxDP=2.68D-07 DE=-5.09D-11 OVMax= 4.70D-07 SCF Done: E(RB3LYP) = -2856.98177170 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0086 KE= 2.832505912697D+03 PE=-2.221608138837D+04 EE= 8.764945538950D+03 Leave Link 502 at Thu Mar 27 06:57:19 2014, MaxMem= 1048576000 cpu: 1376.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 06:57:20 2014, MaxMem= 1048576000 cpu: 4.3 (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 Thu Mar 27 06:57:20 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 06:58:14 2014, MaxMem= 1048576000 cpu: 430.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.89541492D-01-1.18581567D+00-1.12691493D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050622 0.000007603 -0.000061138 2 6 -0.000095143 -0.000053196 -0.000075993 3 6 0.000072387 0.000059192 -0.000004044 4 6 -0.000054142 -0.000020037 -0.000090967 5 6 0.000011225 0.000046248 0.000021415 6 1 0.000008231 -0.000035850 -0.000039959 7 1 -0.000028631 -0.000031028 0.000008312 8 1 -0.000027582 -0.000005608 0.000023162 9 1 -0.000035915 -0.000058465 -0.000014986 10 8 0.000123680 0.000131718 0.000032710 11 8 0.000058645 0.000203815 0.000208605 12 8 0.000005087 -0.000003280 -0.000001217 13 1 -0.000016337 -0.000005720 -0.000011084 14 8 0.000053963 0.000017015 0.000093627 15 1 0.000000628 0.000022430 -0.000011080 16 6 0.000189057 -0.000165185 0.000092843 17 8 0.000030755 0.000086138 -0.000040175 18 8 -0.000144613 0.000055907 -0.000022845 19 6 -0.000022869 -0.000030527 0.000009233 20 1 -0.000008400 -0.000005043 0.000031299 21 1 -0.000022825 0.000009974 -0.000019383 22 1 0.000035549 0.000019345 -0.000015554 23 6 -0.000007130 0.000076186 0.000011695 24 6 -0.000045253 -0.000085572 0.000030202 25 6 -0.000048574 -0.000082102 -0.000074142 26 6 -0.000011400 -0.000125209 0.000076231 27 6 -0.000082526 0.000025113 0.000058649 28 1 0.000052743 0.000009754 -0.000064053 29 1 -0.000034178 -0.000028904 0.000062513 30 1 -0.000013762 0.000012200 -0.000075544 31 1 -0.000040876 0.000019122 -0.000026117 32 1 -0.000037502 -0.000082762 -0.000009889 33 8 -0.000035734 0.000034678 -0.000019059 34 8 0.000114972 0.000144852 -0.000071293 35 8 0.000112426 0.000129484 -0.000005724 36 1 -0.000001509 -0.000049934 -0.000018129 37 8 0.000012212 -0.000065880 0.000062550 38 1 -0.000031761 -0.000062325 -0.000068919 39 6 0.000366772 0.000034814 0.000059341 40 8 -0.000172800 0.000059819 -0.000147374 41 8 -0.000242780 -0.000142344 -0.000139837 42 6 0.000018491 -0.000146247 -0.000184900 43 6 0.000073175 0.000064555 -0.000025259 44 6 -0.000008454 -0.000071079 0.000000778 45 6 0.000133158 0.000092971 0.000059044 46 6 0.000011715 -0.000307106 -0.000021761 47 1 -0.000016866 0.000020487 -0.000015546 48 1 0.000026224 0.000055056 -0.000006741 49 1 -0.000005060 -0.000003430 -0.000012218 50 1 -0.000031036 0.000036619 -0.000009679 51 1 -0.000008636 -0.000006057 0.000069214 52 8 -0.000083735 -0.000022969 0.000188939 53 8 0.000005455 0.000014659 -0.000066813 54 8 -0.000045663 0.000099269 0.000031968 55 1 0.000052191 -0.000017639 0.000017124 56 8 -0.000138535 0.000020761 -0.000066404 57 1 0.000025807 0.000007908 0.000076513 58 6 0.000036197 0.000237153 0.000262248 59 8 0.000050146 0.000016801 -0.000077937 60 8 0.000002282 -0.000116416 -0.000115009 61 6 -0.000011761 -0.000049182 0.000031847 62 1 0.000020659 0.000008826 0.000023152 63 1 0.000001682 -0.000017796 -0.000029611 64 1 -0.000019501 0.000001748 -0.000006851 65 6 -0.000092204 0.000074641 0.000064966 66 6 -0.000142072 -0.000104164 -0.000108483 67 6 0.000008617 0.000037922 0.000037079 68 6 -0.000089880 -0.000078558 0.000024631 69 6 -0.000011199 -0.000039951 -0.000093264 70 1 0.000003418 0.000028004 0.000049297 71 1 -0.000016392 -0.000004061 -0.000032529 72 1 0.000047810 0.000005654 0.000026534 73 1 -0.000002549 0.000005687 0.000076668 74 1 -0.000050288 0.000037655 -0.000018200 75 8 0.000174704 0.000016570 0.000009402 76 8 0.000091371 0.000023582 0.000058789 77 1 -0.000036678 -0.000055820 -0.000007076 78 8 -0.000026336 -0.000046674 -0.000033352 79 1 0.000036843 0.000024660 -0.000007968 80 8 0.000059970 0.000076043 -0.000077317 81 1 -0.000004111 0.000028056 0.000034533 82 6 -0.000038908 -0.000096911 0.000162027 83 8 0.000072708 0.000062886 -0.000012562 84 8 0.000020173 0.000017093 -0.000191689 85 1 -0.000023201 0.000016573 0.000152427 86 6 -0.000032864 -0.000010995 -0.000014675 87 1 0.000035899 -0.000004604 -0.000011723 88 1 0.000008181 0.000015812 0.000042474 89 1 -0.000016414 -0.000014428 -0.000005966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366772 RMS 0.000076120 Leave Link 716 at Thu Mar 27 06:58:14 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 0.000418051 RMS 0.000071724 Search for a local minimum. Step number 23 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .71724D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 DE= -1.68D-06 DEPred=-6.27D-06 R= 2.68D-01 Trust test= 2.68D-01 RLast= 3.28D-02 DXMaxT set to 5.80D-01 ITU= 0 1 0 1 1 0 1 0 1 0 -1 1 1 1 1 0 -1 1 0 0 ITU= -1 1 0 Eigenvalues --- 0.00109 0.00211 0.00312 0.00396 0.00439 Eigenvalues --- 0.00557 0.00598 0.00684 0.00732 0.00786 Eigenvalues --- 0.00911 0.00966 0.01044 0.01083 0.01105 Eigenvalues --- 0.01210 0.01277 0.01282 0.01304 0.01376 Eigenvalues --- 0.01385 0.01433 0.01475 0.01485 0.01513 Eigenvalues --- 0.01527 0.01546 0.01559 0.01658 0.01766 Eigenvalues --- 0.01859 0.01914 0.02007 0.02020 0.02156 Eigenvalues --- 0.02168 0.02209 0.02231 0.02363 0.02915 Eigenvalues --- 0.03016 0.03090 0.03304 0.03520 0.03666 Eigenvalues --- 0.03783 0.04077 0.04132 0.04299 0.04336 Eigenvalues --- 0.04422 0.04543 0.04569 0.04651 0.04667 Eigenvalues --- 0.04740 0.04817 0.04852 0.04969 0.04997 Eigenvalues --- 0.05115 0.05164 0.05218 0.05302 0.05413 Eigenvalues --- 0.05441 0.05557 0.05707 0.05757 0.05787 Eigenvalues --- 0.05889 0.05994 0.06033 0.06146 0.06332 Eigenvalues --- 0.06392 0.06504 0.06653 0.06662 0.06729 Eigenvalues --- 0.06840 0.06974 0.07016 0.07043 0.07127 Eigenvalues --- 0.07277 0.07552 0.07698 0.07785 0.07866 Eigenvalues --- 0.07912 0.08334 0.08627 0.09024 0.09406 Eigenvalues --- 0.09631 0.09752 0.10240 0.10256 0.10266 Eigenvalues --- 0.10355 0.10673 0.10705 0.10722 0.11346 Eigenvalues --- 0.11594 0.11794 0.12040 0.12810 0.13294 Eigenvalues --- 0.13506 0.14681 0.15840 0.15898 0.15945 Eigenvalues --- 0.15963 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.16012 0.16015 Eigenvalues --- 0.16030 0.16039 0.16100 0.16111 0.16240 Eigenvalues --- 0.16330 0.16587 0.16703 0.16796 0.17038 Eigenvalues --- 0.17362 0.17666 0.18218 0.18477 0.18530 Eigenvalues --- 0.19364 0.19456 0.19705 0.19963 0.20130 Eigenvalues --- 0.20427 0.20538 0.21084 0.21470 0.21706 Eigenvalues --- 0.22067 0.22650 0.23474 0.23989 0.24674 Eigenvalues --- 0.24954 0.24997 0.24998 0.25000 0.25035 Eigenvalues --- 0.25053 0.25196 0.25393 0.25648 0.25852 Eigenvalues --- 0.26168 0.26366 0.26719 0.27026 0.27162 Eigenvalues --- 0.27465 0.27649 0.27702 0.27797 0.28138 Eigenvalues --- 0.28313 0.28471 0.29291 0.29562 0.30059 Eigenvalues --- 0.30407 0.30487 0.30521 0.30551 0.30634 Eigenvalues --- 0.30640 0.30677 0.30728 0.30797 0.30853 Eigenvalues --- 0.30918 0.31005 0.31070 0.31139 0.31185 Eigenvalues --- 0.31241 0.31304 0.31502 0.31566 0.31764 Eigenvalues --- 0.31768 0.31789 0.31850 0.31912 0.31925 Eigenvalues --- 0.31930 0.31938 0.31961 0.32247 0.33465 Eigenvalues --- 0.34330 0.35518 0.36334 0.36616 0.37512 Eigenvalues --- 0.38069 0.38802 0.38926 0.39592 0.40419 Eigenvalues --- 0.40745 0.40857 0.41017 0.41085 0.41412 Eigenvalues --- 0.42171 0.42393 0.42613 0.42773 0.43015 Eigenvalues --- 0.43399 0.43926 0.44041 0.44171 0.44554 Eigenvalues --- 0.44926 0.46553 0.47366 0.50540 0.51310 Eigenvalues --- 0.52121 0.52360 0.52673 0.53140 0.53238 Eigenvalues --- 0.53483 0.53515 0.53631 0.54069 0.54130 Eigenvalues --- 0.54135 0.54193 0.54659 0.55611 0.61027 Eigenvalues --- 0.65795 0.88439 0.89405 0.89814 0.90038 Eigenvalues --- 1.05451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.07306359D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.88D-05 SmlDif= 1.00D-05 RMS Error= 0.1401870568D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.57927 0.48603 -0.04117 -0.08245 0.05831 Iteration 1 RMS(Cart)= 0.00557270 RMS(Int)= 0.00000403 Iteration 2 RMS(Cart)= 0.00001116 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 ITry= 1 IFail=0 DXMaxC= 2.28D-02 DCOld= 1.00D+10 DXMaxT= 5.80D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53416 -0.00001 0.00003 -0.00002 0.00001 2.53417 R2 2.59805 0.00000 0.00000 -0.00006 -0.00006 2.59799 R3 2.82509 0.00004 0.00005 0.00005 0.00010 2.82520 R4 2.88237 0.00006 0.00004 0.00000 0.00004 2.88241 R5 2.07419 -0.00003 0.00000 -0.00009 -0.00009 2.07410 R6 2.75175 -0.00004 -0.00011 0.00001 -0.00010 2.75165 R7 2.60574 0.00004 0.00002 -0.00004 -0.00002 2.60572 R8 2.92593 -0.00004 0.00004 -0.00020 -0.00016 2.92577 R9 2.06849 -0.00005 -0.00002 -0.00009 -0.00011 2.06837 R10 2.67356 0.00002 0.00007 -0.00006 0.00000 2.67356 R11 2.84149 -0.00006 0.00001 -0.00011 -0.00010 2.84139 R12 2.07907 -0.00003 -0.00002 -0.00005 -0.00006 2.07900 R13 2.70045 0.00011 -0.00014 0.00039 0.00025 2.70070 R14 2.04768 -0.00003 0.00001 -0.00009 -0.00008 2.04760 R15 2.71899 0.00009 0.00009 -0.00014 -0.00005 2.71894 R16 1.83564 0.00001 -0.00001 0.00003 0.00002 1.83566 R17 1.83605 0.00002 -0.00001 0.00004 0.00003 1.83608 R18 2.54372 -0.00007 -0.00007 0.00000 -0.00007 2.54365 R19 2.29109 -0.00013 -0.00001 -0.00010 -0.00010 2.29099 R20 2.72053 0.00000 0.00003 -0.00005 -0.00002 2.72051 R21 2.06544 -0.00003 0.00001 -0.00008 -0.00007 2.06537 R22 2.06505 -0.00003 0.00000 -0.00008 -0.00007 2.06497 R23 2.05891 -0.00004 0.00000 -0.00010 -0.00009 2.05882 R24 2.91153 -0.00014 -0.00019 0.00006 -0.00013 2.91140 R25 2.07159 -0.00006 0.00003 -0.00018 -0.00016 2.07143 R26 2.70258 -0.00014 0.00007 -0.00016 -0.00009 2.70249 R27 2.91118 -0.00005 0.00006 -0.00005 0.00001 2.91119 R28 2.95037 0.00003 0.00005 -0.00019 -0.00014 2.95024 R29 2.07157 -0.00008 -0.00006 -0.00006 -0.00012 2.07145 R30 2.70457 -0.00004 -0.00009 0.00013 0.00005 2.70462 R31 2.64756 -0.00020 -0.00002 -0.00017 -0.00019 2.64736 R32 2.92449 0.00005 -0.00002 0.00006 0.00004 2.92453 R33 2.06684 -0.00008 0.00000 -0.00016 -0.00017 2.06667 R34 2.69127 -0.00012 -0.00008 -0.00004 -0.00012 2.69116 R35 2.90104 0.00029 0.00012 0.00024 0.00036 2.90140 R36 2.08086 -0.00006 0.00000 -0.00014 -0.00014 2.08072 R37 2.65363 0.00006 -0.00004 0.00018 0.00014 2.65377 R38 2.06703 -0.00005 0.00000 -0.00010 -0.00011 2.06692 R39 2.70444 0.00000 -0.00002 0.00010 0.00008 2.70452 R40 1.83391 0.00001 0.00001 0.00001 0.00002 1.83393 R41 1.84445 -0.00001 -0.00002 0.00002 0.00000 1.84445 R42 2.51254 0.00019 -0.00005 0.00022 0.00017 2.51271 R43 2.28956 -0.00031 -0.00001 -0.00021 -0.00022 2.28934 R44 1.85883 -0.00005 0.00003 -0.00009 -0.00006 1.85877 R45 2.90933 -0.00008 0.00010 -0.00013 -0.00003 2.90930 R46 2.07553 0.00000 0.00004 -0.00009 -0.00005 2.07548 R47 2.69668 -0.00015 -0.00018 0.00004 -0.00014 2.69654 R48 2.87232 0.00010 0.00009 0.00004 0.00012 2.87244 R49 2.92256 0.00004 -0.00013 0.00025 0.00012 2.92267 R50 2.06661 -0.00006 -0.00002 -0.00011 -0.00013 2.06648 R51 2.68647 -0.00011 -0.00019 0.00010 -0.00010 2.68637 R52 2.66111 -0.00002 0.00011 -0.00020 -0.00010 2.66101 R53 2.88980 0.00000 0.00004 -0.00010 -0.00006 2.88974 R54 2.07756 -0.00006 -0.00003 -0.00008 -0.00011 2.07745 R55 2.67905 0.00006 0.00007 -0.00002 0.00005 2.67910 R56 2.96792 -0.00022 -0.00009 -0.00035 -0.00044 2.96748 R57 2.08257 -0.00001 -0.00001 -0.00001 -0.00002 2.08255 R58 2.65544 -0.00005 0.00003 -0.00006 -0.00003 2.65541 R59 2.05673 -0.00001 0.00005 -0.00013 -0.00008 2.05665 R60 2.71719 0.00002 0.00029 -0.00043 -0.00014 2.71705 R61 1.84114 -0.00006 -0.00001 -0.00005 -0.00006 1.84108 R62 1.84809 0.00002 0.00001 0.00002 0.00002 1.84812 R63 2.52212 0.00000 -0.00003 0.00001 -0.00003 2.52210 R64 2.29878 -0.00011 0.00002 -0.00018 -0.00016 2.29862 R65 2.72918 -0.00006 0.00001 -0.00008 -0.00007 2.72911 R66 2.05845 -0.00003 0.00000 -0.00005 -0.00006 2.05839 R67 2.06411 -0.00003 0.00001 -0.00009 -0.00007 2.06403 R68 2.06378 -0.00002 0.00001 -0.00007 -0.00006 2.06372 R69 2.94471 -0.00002 0.00006 -0.00008 -0.00002 2.94469 R70 2.06816 -0.00005 -0.00002 -0.00007 -0.00009 2.06807 R71 2.66632 -0.00010 -0.00023 0.00018 -0.00005 2.66627 R72 2.89963 0.00000 0.00019 -0.00029 -0.00010 2.89953 R73 2.93747 0.00002 0.00023 -0.00035 -0.00012 2.93735 R74 2.06476 -0.00006 -0.00001 -0.00011 -0.00012 2.06463 R75 2.73675 -0.00015 -0.00008 -0.00021 -0.00028 2.73647 R76 2.60080 -0.00003 0.00000 -0.00005 -0.00006 2.60074 R77 2.90270 -0.00003 0.00001 -0.00002 -0.00001 2.90269 R78 2.07648 -0.00003 -0.00002 -0.00004 -0.00006 2.07642 R79 2.69329 -0.00001 0.00004 -0.00009 -0.00005 2.69324 R80 2.89351 0.00004 -0.00013 0.00021 0.00008 2.89359 R81 2.07179 -0.00005 0.00002 -0.00015 -0.00014 2.07165 R82 2.67239 0.00010 0.00003 0.00014 0.00017 2.67256 R83 2.07287 -0.00007 -0.00004 -0.00010 -0.00015 2.07272 R84 1.84253 -0.00004 0.00005 -0.00012 -0.00007 1.84246 R85 1.83647 0.00003 -0.00001 0.00006 0.00005 1.83652 R86 1.85014 0.00001 0.00002 -0.00003 -0.00001 1.85013 R87 2.54851 -0.00004 0.00011 -0.00024 -0.00012 2.54838 R88 2.28781 -0.00019 -0.00010 -0.00002 -0.00012 2.28770 R89 2.72071 0.00001 0.00001 0.00000 0.00001 2.72072 R90 2.06483 -0.00003 0.00001 -0.00010 -0.00009 2.06474 R91 2.05986 -0.00004 0.00001 -0.00011 -0.00010 2.05976 R92 2.06655 -0.00002 0.00002 -0.00008 -0.00006 2.06649 A1 2.15327 -0.00002 -0.00004 0.00006 0.00002 2.15329 A2 2.13192 -0.00002 0.00001 -0.00010 -0.00010 2.13183 A3 1.99788 0.00004 0.00003 0.00005 0.00008 1.99796 A4 1.91874 0.00007 -0.00021 0.00056 0.00035 1.91909 A5 1.89175 -0.00008 -0.00002 -0.00001 -0.00003 1.89172 A6 1.94344 -0.00008 0.00010 -0.00027 -0.00017 1.94327 A7 1.88526 -0.00004 0.00011 -0.00040 -0.00029 1.88497 A8 1.96400 -0.00005 -0.00010 -0.00021 -0.00031 1.96369 A9 1.85742 0.00018 0.00013 0.00032 0.00045 1.85787 A10 1.87678 0.00004 -0.00002 0.00022 0.00019 1.87697 A11 1.89332 0.00000 0.00004 -0.00005 -0.00001 1.89331 A12 1.95765 -0.00003 0.00006 -0.00022 -0.00016 1.95749 A13 1.91379 -0.00003 -0.00008 0.00016 0.00008 1.91387 A14 1.95534 0.00001 0.00005 -0.00012 -0.00007 1.95527 A15 1.86615 0.00000 -0.00004 0.00002 -0.00002 1.86612 A16 1.93277 0.00001 -0.00006 0.00009 0.00002 1.93279 A17 1.87236 -0.00001 -0.00005 -0.00013 -0.00017 1.87219 A18 1.94497 0.00001 0.00004 0.00009 0.00013 1.94510 A19 1.90642 0.00000 -0.00008 0.00008 0.00000 1.90642 A20 1.86910 0.00000 0.00006 -0.00001 0.00004 1.86914 A21 1.93863 0.00000 0.00008 -0.00011 -0.00003 1.93861 A22 2.12669 0.00000 0.00002 0.00002 0.00003 2.12672 A23 2.06614 0.00000 -0.00006 0.00008 0.00002 2.06615 A24 2.09022 0.00000 0.00004 -0.00009 -0.00004 2.09018 A25 2.00510 0.00006 0.00005 -0.00004 0.00001 2.00511 A26 2.04967 0.00024 0.00010 0.00015 0.00025 2.04992 A27 1.87980 0.00003 -0.00001 0.00007 0.00006 1.87986 A28 1.88213 -0.00002 0.00005 -0.00017 -0.00012 1.88201 A29 1.94563 -0.00003 0.00000 -0.00001 -0.00001 1.94561 A30 2.16250 -0.00003 -0.00006 0.00000 -0.00006 2.16244 A31 2.17505 0.00006 0.00007 0.00001 0.00008 2.17513 A32 2.01625 0.00003 0.00001 0.00000 0.00001 2.01626 A33 1.92543 0.00000 -0.00001 0.00002 0.00001 1.92544 A34 1.92439 0.00000 0.00000 0.00000 0.00000 1.92439 A35 1.83696 0.00002 0.00002 0.00008 0.00010 1.83706 A36 1.90544 0.00000 0.00000 -0.00004 -0.00004 1.90540 A37 1.93622 -0.00001 0.00000 -0.00006 -0.00006 1.93616 A38 1.93485 0.00000 0.00000 0.00000 0.00000 1.93485 A39 1.88502 -0.00005 -0.00001 -0.00025 -0.00026 1.88475 A40 1.96793 0.00008 0.00011 -0.00033 -0.00022 1.96771 A41 1.93015 -0.00004 -0.00016 0.00014 -0.00002 1.93013 A42 1.83620 0.00003 0.00032 -0.00027 0.00005 1.83626 A43 1.85833 0.00007 0.00007 0.00017 0.00025 1.85857 A44 1.97798 -0.00008 -0.00030 0.00051 0.00022 1.97819 A45 1.89332 -0.00010 -0.00006 -0.00031 -0.00036 1.89296 A46 1.92649 0.00009 0.00012 0.00017 0.00029 1.92677 A47 1.95428 0.00038 0.00018 0.00032 0.00050 1.95478 A48 1.90281 0.00004 0.00007 -0.00024 -0.00016 1.90264 A49 1.85487 -0.00012 -0.00024 0.00002 -0.00022 1.85465 A50 1.92977 -0.00030 -0.00009 0.00001 -0.00008 1.92969 A51 1.93020 -0.00006 -0.00002 -0.00036 -0.00038 1.92981 A52 1.87377 0.00000 -0.00005 0.00004 -0.00001 1.87376 A53 1.97444 0.00007 -0.00002 0.00041 0.00039 1.97483 A54 1.90297 0.00001 -0.00002 -0.00002 -0.00004 1.90292 A55 1.94255 0.00002 0.00006 0.00032 0.00038 1.94293 A56 1.83504 -0.00004 0.00004 -0.00040 -0.00036 1.83468 A57 1.90772 -0.00006 0.00006 -0.00027 -0.00021 1.90751 A58 1.86898 0.00003 -0.00022 0.00013 -0.00009 1.86888 A59 1.98889 -0.00006 0.00014 -0.00018 -0.00004 1.98885 A60 1.84988 -0.00001 -0.00015 0.00038 0.00023 1.85010 A61 2.00069 0.00015 0.00017 0.00002 0.00020 2.00089 A62 1.83617 -0.00004 -0.00006 -0.00001 -0.00006 1.83611 A63 1.89108 -0.00020 -0.00030 -0.00001 -0.00031 1.89078 A64 1.92449 0.00025 0.00051 -0.00032 0.00019 1.92468 A65 1.91331 -0.00003 -0.00016 0.00026 0.00010 1.91341 A66 1.89544 -0.00001 0.00013 -0.00010 0.00003 1.89547 A67 1.90984 0.00000 -0.00016 0.00012 -0.00004 1.90980 A68 1.92914 -0.00001 -0.00003 0.00004 0.00001 1.92915 A69 1.99521 -0.00005 -0.00011 -0.00010 -0.00022 1.99499 A70 2.12606 -0.00042 -0.00030 -0.00019 -0.00050 2.12557 A71 1.90268 0.00008 0.00000 0.00024 0.00024 1.90292 A72 1.91036 0.00007 0.00001 0.00013 0.00015 1.91050 A73 2.04437 -0.00003 0.00003 -0.00006 -0.00002 2.04434 A74 2.09312 -0.00004 -0.00015 0.00021 0.00007 2.09319 A75 2.14533 0.00006 0.00011 -0.00014 -0.00004 2.14529 A76 1.96624 0.00002 0.00007 -0.00001 0.00006 1.96630 A77 1.87566 0.00005 0.00012 -0.00020 -0.00007 1.87559 A78 1.93396 0.00006 -0.00017 0.00038 0.00021 1.93417 A79 1.95727 -0.00022 0.00003 -0.00026 -0.00023 1.95704 A80 1.91492 -0.00006 0.00009 -0.00031 -0.00023 1.91469 A81 1.85847 0.00003 -0.00017 0.00003 -0.00013 1.85834 A82 1.92123 0.00014 0.00010 0.00032 0.00042 1.92164 A83 1.93530 -0.00002 0.00005 -0.00020 -0.00016 1.93514 A84 1.97535 -0.00003 -0.00014 0.00022 0.00008 1.97542 A85 1.84817 0.00001 0.00006 0.00009 0.00015 1.84832 A86 1.82969 0.00003 0.00016 -0.00003 0.00013 1.82982 A87 1.93392 -0.00004 -0.00007 -0.00020 -0.00028 1.93364 A88 1.94351 0.00005 -0.00006 0.00012 0.00007 1.94358 A89 1.91799 0.00004 -0.00010 0.00007 -0.00003 1.91796 A90 1.87298 -0.00001 0.00010 -0.00014 -0.00005 1.87293 A91 1.96007 -0.00003 -0.00011 0.00016 0.00005 1.96012 A92 1.88956 -0.00003 -0.00002 -0.00008 -0.00010 1.88946 A93 1.88414 0.00000 -0.00009 0.00018 0.00009 1.88424 A94 1.93815 0.00004 0.00023 -0.00020 0.00003 1.93818 A95 1.93312 -0.00010 -0.00025 0.00012 -0.00014 1.93299 A96 1.88090 0.00003 -0.00004 0.00015 0.00011 1.88101 A97 1.84720 0.00000 0.00002 -0.00010 -0.00008 1.84712 A98 1.88676 0.00002 0.00011 0.00007 0.00018 1.88694 A99 1.96930 0.00005 0.00005 -0.00011 -0.00006 1.96924 A100 1.94497 -0.00001 0.00010 -0.00011 -0.00001 1.94496 A101 1.89093 -0.00018 0.00005 -0.00029 -0.00024 1.89070 A102 1.92228 0.00020 0.00002 0.00049 0.00051 1.92279 A103 1.92541 -0.00001 0.00003 0.00001 0.00004 1.92545 A104 1.92117 0.00004 -0.00016 0.00025 0.00008 1.92126 A105 1.88479 -0.00005 0.00004 -0.00054 -0.00050 1.88429 A106 1.91870 -0.00001 0.00002 0.00006 0.00008 1.91878 A107 1.98967 -0.00007 -0.00016 0.00013 -0.00003 1.98965 A108 2.07004 0.00009 -0.00030 0.00050 0.00020 2.07024 A109 1.87090 0.00002 -0.00001 -0.00003 -0.00004 1.87086 A110 1.85206 -0.00014 -0.00010 -0.00037 -0.00047 1.85158 A111 1.97441 0.00008 0.00000 0.00027 0.00027 1.97467 A112 2.14914 -0.00009 -0.00012 -0.00004 -0.00016 2.14898 A113 2.15772 0.00002 0.00010 -0.00010 0.00000 2.15772 A114 2.02345 -0.00010 -0.00002 -0.00023 -0.00024 2.02321 A115 1.83438 0.00003 0.00002 0.00012 0.00014 1.83452 A116 1.92358 -0.00001 0.00000 -0.00004 -0.00004 1.92354 A117 1.92134 0.00000 0.00000 0.00000 0.00000 1.92134 A118 1.93805 -0.00001 -0.00003 -0.00003 -0.00007 1.93798 A119 1.93568 -0.00001 0.00008 -0.00016 -0.00008 1.93560 A120 1.90989 0.00000 -0.00005 0.00011 0.00005 1.90995 A121 1.88264 0.00003 0.00013 -0.00004 0.00009 1.88272 A122 1.97819 0.00002 -0.00010 0.00022 0.00013 1.97832 A123 1.91002 -0.00013 -0.00022 -0.00017 -0.00038 1.90963 A124 1.84507 -0.00003 0.00010 -0.00026 -0.00016 1.84491 A125 1.88414 0.00002 -0.00026 0.00050 0.00024 1.88438 A126 1.95892 0.00008 0.00034 -0.00023 0.00011 1.95903 A127 1.93446 0.00000 0.00008 -0.00011 -0.00003 1.93443 A128 1.90854 0.00001 -0.00013 0.00026 0.00013 1.90867 A129 1.95650 0.00001 0.00002 -0.00005 -0.00002 1.95648 A130 1.88702 0.00000 0.00000 0.00003 0.00003 1.88705 A131 1.88590 -0.00003 -0.00008 -0.00019 -0.00027 1.88563 A132 1.88959 0.00001 0.00011 0.00005 0.00016 1.88975 A133 1.94142 0.00000 -0.00013 0.00031 0.00018 1.94159 A134 1.89891 0.00000 0.00006 -0.00016 -0.00010 1.89880 A135 1.89200 0.00002 0.00012 -0.00011 0.00001 1.89201 A136 1.90745 -0.00001 -0.00001 -0.00008 -0.00008 1.90737 A137 1.91016 -0.00002 0.00000 -0.00009 -0.00009 1.91007 A138 1.91372 0.00000 -0.00004 0.00013 0.00009 1.91381 A139 1.92240 -0.00001 -0.00007 0.00024 0.00017 1.92257 A140 1.86215 0.00000 -0.00002 -0.00003 -0.00005 1.86210 A141 1.94889 -0.00005 -0.00009 -0.00006 -0.00014 1.94875 A142 1.85543 -0.00001 -0.00007 0.00019 0.00012 1.85555 A143 2.02396 0.00009 0.00020 -0.00019 0.00001 2.02397 A144 1.83952 -0.00001 0.00004 -0.00015 -0.00011 1.83941 A145 1.87442 -0.00009 -0.00008 -0.00009 -0.00018 1.87424 A146 1.96809 0.00009 -0.00013 0.00014 0.00000 1.96809 A147 1.89942 -0.00002 -0.00011 0.00003 -0.00008 1.89935 A148 1.86858 -0.00001 0.00004 0.00016 0.00020 1.86877 A149 1.92187 0.00002 0.00010 -0.00020 -0.00010 1.92178 A150 1.93041 0.00000 0.00019 -0.00005 0.00014 1.93055 A151 2.01485 0.00003 -0.00019 0.00027 0.00008 2.01492 A152 1.85789 -0.00002 -0.00012 0.00013 0.00001 1.85791 A153 1.85411 0.00001 -0.00002 0.00008 0.00005 1.85416 A154 1.88773 -0.00003 -0.00003 -0.00005 -0.00008 1.88764 A155 1.91866 -0.00003 -0.00022 0.00023 0.00001 1.91867 A156 2.19660 -0.00001 0.00020 -0.00038 -0.00018 2.19642 A157 2.16755 0.00004 -0.00001 0.00016 0.00015 2.16770 A158 2.01579 -0.00001 -0.00006 0.00003 -0.00003 2.01577 A159 1.92628 0.00001 0.00002 0.00003 0.00005 1.92633 A160 1.84225 0.00003 0.00001 0.00010 0.00011 1.84237 A161 1.92783 0.00001 0.00005 -0.00007 -0.00002 1.92781 A162 1.93306 -0.00001 -0.00003 0.00003 -0.00001 1.93305 A163 1.90294 -0.00002 -0.00001 -0.00006 -0.00007 1.90287 A164 1.93119 -0.00002 -0.00004 -0.00002 -0.00006 1.93113 D1 -0.01269 0.00000 0.00014 -0.00087 -0.00073 -0.01342 D2 3.11118 0.00001 -0.00003 -0.00024 -0.00027 3.11091 D3 3.11193 -0.00002 0.00003 -0.00060 -0.00058 3.11136 D4 -0.04738 -0.00001 -0.00014 0.00003 -0.00011 -0.04750 D5 -0.34509 -0.00004 -0.00004 0.00033 0.00028 -0.34481 D6 2.81229 -0.00002 0.00006 0.00008 0.00014 2.81243 D7 3.11323 0.00004 0.00118 -0.00113 0.00005 3.11328 D8 -0.02710 -0.00005 0.00031 -0.00209 -0.00178 -0.02888 D9 -0.04393 0.00003 0.00108 -0.00089 0.00019 -0.04374 D10 3.09892 -0.00006 0.00021 -0.00185 -0.00164 3.09729 D11 0.92232 -0.00002 -0.00007 0.00005 -0.00002 0.92230 D12 -1.14622 -0.00001 0.00002 -0.00023 -0.00021 -1.14643 D13 3.07967 0.00001 0.00001 -0.00009 -0.00008 3.07959 D14 -1.13472 0.00003 -0.00007 0.00022 0.00015 -1.13457 D15 3.07993 0.00004 0.00002 -0.00006 -0.00004 3.07988 D16 1.02263 0.00006 0.00001 0.00008 0.00009 1.02272 D17 3.11109 -0.00009 -0.00028 -0.00001 -0.00029 3.11080 D18 1.04255 -0.00008 -0.00019 -0.00029 -0.00048 1.04207 D19 -1.01475 -0.00007 -0.00020 -0.00015 -0.00034 -1.01509 D20 0.92277 -0.00001 0.00001 -0.00009 -0.00008 0.92269 D21 -1.15550 -0.00003 0.00021 -0.00053 -0.00032 -1.15582 D22 3.01482 -0.00004 0.00019 -0.00024 -0.00005 3.01477 D23 -2.77998 0.00001 0.00111 -0.00165 -0.00055 -2.78053 D24 -0.61663 0.00000 0.00084 -0.00128 -0.00044 -0.61708 D25 1.44500 0.00003 0.00100 -0.00169 -0.00069 1.44431 D26 0.78136 0.00000 0.00015 -0.00064 -0.00049 0.78087 D27 2.86035 0.00000 -0.00001 -0.00058 -0.00058 2.85977 D28 -1.29730 -0.00001 0.00009 -0.00074 -0.00065 -1.29794 D29 2.83667 0.00001 0.00014 -0.00049 -0.00035 2.83631 D30 -1.36753 0.00000 -0.00002 -0.00043 -0.00044 -1.36797 D31 0.75801 0.00000 0.00008 -0.00059 -0.00051 0.75750 D32 -1.37741 0.00000 0.00006 -0.00044 -0.00038 -1.37778 D33 0.70158 -0.00001 -0.00010 -0.00037 -0.00047 0.70112 D34 2.82712 -0.00001 0.00000 -0.00053 -0.00053 2.82659 D35 -0.74505 -0.00001 -0.00057 0.00078 0.00022 -0.74483 D36 1.36765 0.00003 -0.00052 0.00082 0.00030 1.36795 D37 -2.81843 0.00000 -0.00062 0.00096 0.00034 -2.81809 D38 -0.23385 0.00002 -0.00020 0.00101 0.00081 -0.23304 D39 2.92571 0.00000 -0.00003 0.00037 0.00034 2.92605 D40 -2.29217 0.00003 -0.00006 0.00106 0.00101 -2.29116 D41 0.86738 0.00001 0.00011 0.00042 0.00054 0.86792 D42 1.89003 0.00003 -0.00015 0.00116 0.00101 1.89105 D43 -1.23360 0.00001 0.00002 0.00052 0.00054 -1.23306 D44 -1.22460 0.00000 -0.00026 0.00038 0.00012 -1.22447 D45 2.94240 -0.00001 -0.00024 0.00023 -0.00001 2.94238 D46 0.86207 -0.00001 -0.00023 0.00020 -0.00003 0.86204 D47 2.38313 -0.00015 -0.00169 -0.00116 -0.00285 2.38028 D48 -1.82780 -0.00015 -0.00142 -0.00147 -0.00289 -1.83069 D49 0.29991 -0.00001 -0.00123 -0.00145 -0.00268 0.29723 D50 -3.13122 -0.00005 -0.00042 -0.00074 -0.00116 -3.13237 D51 0.00910 0.00004 0.00045 0.00023 0.00069 0.00979 D52 -1.06512 0.00000 0.00001 -0.00005 -0.00004 -1.06516 D53 1.04085 -0.00001 0.00000 -0.00008 -0.00008 1.04077 D54 3.12837 0.00000 0.00001 -0.00003 -0.00003 3.12835 D55 -2.76273 0.00016 0.00112 -0.00080 0.00032 -2.76241 D56 1.42990 -0.00001 0.00060 -0.00036 0.00025 1.43015 D57 -0.67733 0.00000 0.00066 -0.00042 0.00024 -0.67710 D58 1.49919 0.00011 0.00067 -0.00013 0.00054 1.49973 D59 -0.59136 -0.00007 0.00016 0.00031 0.00047 -0.59089 D60 -2.69859 -0.00006 0.00021 0.00025 0.00046 -2.69814 D61 -0.73565 0.00019 0.00111 -0.00066 0.00045 -0.73520 D62 -2.82620 0.00001 0.00060 -0.00022 0.00038 -2.82582 D63 1.34975 0.00003 0.00065 -0.00028 0.00037 1.35012 D64 -0.53737 0.00010 0.00001 -0.00073 -0.00072 -0.53809 D65 -2.58766 0.00010 -0.00023 -0.00009 -0.00032 -2.58798 D66 1.67217 0.00004 -0.00036 -0.00040 -0.00076 1.67141 D67 2.32646 0.00009 0.00303 0.00103 0.00406 2.33052 D68 -0.84353 0.00008 0.00267 0.00157 0.00424 -0.83929 D69 -1.91312 0.00005 0.00298 0.00090 0.00387 -1.90924 D70 1.20008 0.00004 0.00261 0.00144 0.00406 1.20414 D71 0.09711 0.00008 0.00325 0.00096 0.00421 0.10132 D72 -3.07287 0.00007 0.00289 0.00150 0.00439 -3.06849 D73 1.54395 -0.00001 -0.00005 0.00041 0.00036 1.54430 D74 -0.53027 0.00001 0.00001 0.00062 0.00063 -0.52964 D75 -2.54674 0.00002 0.00000 0.00086 0.00086 -2.54588 D76 -0.53981 -0.00005 -0.00018 0.00079 0.00061 -0.53920 D77 -2.61403 -0.00003 -0.00011 0.00100 0.00088 -2.61315 D78 1.65269 -0.00002 -0.00013 0.00124 0.00111 1.65380 D79 -2.69777 0.00000 -0.00028 0.00042 0.00014 -2.69763 D80 1.51119 0.00002 -0.00021 0.00063 0.00042 1.51161 D81 -0.50528 0.00004 -0.00023 0.00087 0.00064 -0.50463 D82 1.15117 0.00003 0.00000 0.00047 0.00047 1.15164 D83 -0.92683 0.00007 -0.00005 0.00089 0.00084 -0.92599 D84 -2.95993 0.00037 0.00025 0.00100 0.00125 -2.95868 D85 1.85798 0.00007 0.00073 -0.00143 -0.00070 1.85728 D86 -2.36074 0.00008 0.00061 -0.00162 -0.00101 -2.36175 D87 -0.29813 -0.00010 0.00051 -0.00188 -0.00137 -0.29950 D88 -0.53616 0.00007 0.00028 -0.00119 -0.00091 -0.53707 D89 1.46040 0.00004 0.00002 -0.00082 -0.00080 1.45960 D90 -2.79996 -0.00003 -0.00012 -0.00084 -0.00096 -2.80092 D91 1.52027 0.00004 0.00020 -0.00137 -0.00117 1.51909 D92 -2.76636 0.00001 -0.00006 -0.00100 -0.00106 -2.76743 D93 -0.74354 -0.00006 -0.00020 -0.00103 -0.00123 -0.74476 D94 -2.74649 0.00001 0.00027 -0.00169 -0.00142 -2.74792 D95 -0.74994 -0.00002 0.00001 -0.00132 -0.00131 -0.75125 D96 1.27289 -0.00009 -0.00013 -0.00134 -0.00147 1.27142 D97 -1.50719 -0.00001 0.00193 -0.00236 -0.00043 -1.50762 D98 0.67866 -0.00002 0.00194 -0.00227 -0.00033 0.67833 D99 2.73657 -0.00002 0.00197 -0.00237 -0.00040 2.73617 D100 -0.94706 0.00010 -0.00030 0.00114 0.00083 -0.94623 D101 1.12253 -0.00001 -0.00029 0.00088 0.00059 1.12312 D102 -3.06538 -0.00002 -0.00042 0.00099 0.00057 -3.06481 D103 -2.95592 0.00011 0.00000 0.00092 0.00093 -2.95499 D104 -0.88633 0.00000 0.00001 0.00067 0.00068 -0.88564 D105 1.20895 -0.00001 -0.00011 0.00078 0.00066 1.20961 D106 1.31029 0.00009 0.00008 0.00067 0.00075 1.31104 D107 -2.90331 -0.00002 0.00009 0.00042 0.00051 -2.90280 D108 -0.80803 -0.00003 -0.00004 0.00053 0.00049 -0.80754 D109 1.35051 -0.00005 0.00097 -0.00247 -0.00150 1.34901 D110 -0.86586 -0.00004 0.00061 -0.00195 -0.00134 -0.86720 D111 -2.89076 -0.00007 0.00074 -0.00241 -0.00168 -2.89243 D112 2.25089 -0.00029 -0.00097 0.00021 -0.00076 2.25013 D113 -1.93008 -0.00023 -0.00112 0.00062 -0.00050 -1.93058 D114 0.19109 -0.00012 -0.00107 0.00102 -0.00004 0.19105 D115 -0.02280 0.00012 -0.00028 0.00229 0.00201 -0.02079 D116 -3.13509 0.00013 0.00010 0.00173 0.00182 -3.13326 D117 -2.76652 0.00011 -0.00094 0.00001 -0.00092 -2.76745 D118 1.41376 -0.00005 -0.00090 -0.00055 -0.00145 1.41231 D119 -0.68101 -0.00003 -0.00085 -0.00044 -0.00129 -0.68230 D120 1.42465 0.00012 -0.00102 0.00029 -0.00073 1.42392 D121 -0.67826 -0.00004 -0.00098 -0.00027 -0.00125 -0.67951 D122 -2.77303 -0.00003 -0.00093 -0.00016 -0.00109 -2.77412 D123 -0.72988 0.00005 -0.00105 -0.00021 -0.00126 -0.73114 D124 -2.83279 -0.00011 -0.00101 -0.00078 -0.00179 -2.83457 D125 1.35563 -0.00009 -0.00096 -0.00067 -0.00162 1.35400 D126 1.18613 0.00003 0.00043 -0.00115 -0.00072 1.18541 D127 -0.88224 -0.00003 0.00033 -0.00095 -0.00062 -0.88286 D128 -2.92192 -0.00011 0.00042 -0.00099 -0.00057 -2.92248 D129 2.45675 -0.00001 0.00012 -0.00205 -0.00193 2.45482 D130 -0.74925 0.00008 -0.00022 0.00008 -0.00014 -0.74940 D131 -1.77949 -0.00006 0.00018 -0.00240 -0.00222 -1.78171 D132 1.29769 0.00003 -0.00016 -0.00028 -0.00044 1.29725 D133 0.29509 -0.00004 0.00024 -0.00259 -0.00234 0.29274 D134 -2.91092 0.00005 -0.00010 -0.00046 -0.00056 -2.91148 D135 1.44836 -0.00001 -0.00093 -0.00077 -0.00171 1.44665 D136 -0.60257 0.00001 -0.00090 -0.00064 -0.00155 -0.60412 D137 -2.73726 -0.00001 -0.00119 -0.00039 -0.00158 -2.73884 D138 -0.60207 -0.00002 -0.00108 -0.00073 -0.00181 -0.60387 D139 -2.65299 0.00001 -0.00105 -0.00060 -0.00165 -2.65464 D140 1.49550 -0.00002 -0.00133 -0.00035 -0.00168 1.49382 D141 -2.73591 -0.00007 -0.00096 -0.00108 -0.00204 -2.73795 D142 1.49634 -0.00004 -0.00093 -0.00094 -0.00188 1.49447 D143 -0.63835 -0.00007 -0.00122 -0.00069 -0.00191 -0.64026 D144 -0.48982 0.00001 0.00064 0.00153 0.00218 -0.48764 D145 -2.60110 0.00003 0.00056 0.00168 0.00224 -2.59886 D146 1.58991 0.00004 0.00059 0.00188 0.00247 1.59238 D147 -2.68249 0.00003 0.00027 0.00093 0.00120 -2.68129 D148 -0.58267 -0.00001 0.00032 0.00063 0.00095 -0.58172 D149 1.44665 0.00003 0.00044 0.00053 0.00097 1.44762 D150 1.02252 0.00001 0.00044 -0.00045 -0.00001 1.02250 D151 3.08308 0.00000 0.00040 -0.00021 0.00019 3.08327 D152 -1.11739 0.00001 0.00051 -0.00032 0.00019 -1.11720 D153 3.06310 0.00000 0.00048 -0.00063 -0.00014 3.06295 D154 -1.15952 -0.00001 0.00044 -0.00039 0.00006 -1.15946 D155 0.92319 0.00000 0.00055 -0.00050 0.00006 0.92325 D156 -1.12050 0.00003 0.00069 -0.00081 -0.00011 -1.12061 D157 0.94006 0.00002 0.00066 -0.00057 0.00009 0.94015 D158 3.02278 0.00002 0.00077 -0.00067 0.00009 3.02287 D159 0.84621 -0.00001 -0.00199 0.00387 0.00187 0.84808 D160 2.96328 0.00002 -0.00225 0.00418 0.00193 2.96521 D161 -1.25110 0.00000 -0.00220 0.00408 0.00188 -1.24922 D162 -2.46096 0.00006 0.00060 0.00063 0.00123 -2.45974 D163 -0.37705 -0.00001 0.00057 0.00073 0.00131 -0.37575 D164 1.69706 -0.00005 0.00053 0.00026 0.00079 1.69785 D165 1.76523 0.00007 0.00073 0.00034 0.00107 1.76630 D166 -2.43404 0.00000 0.00070 0.00044 0.00115 -2.43290 D167 -0.35993 -0.00004 0.00066 -0.00003 0.00063 -0.35930 D168 -0.39378 0.00003 0.00049 0.00051 0.00099 -0.39278 D169 1.69013 -0.00004 0.00046 0.00061 0.00107 1.69121 D170 -2.51894 -0.00008 0.00042 0.00014 0.00056 -2.51838 D171 3.09631 -0.00003 0.00029 -0.00025 0.00004 3.09634 D172 0.97961 0.00006 0.00056 -0.00026 0.00029 0.97990 D173 -1.14690 0.00000 0.00030 -0.00019 0.00012 -1.14678 D174 2.74593 -0.00008 -0.00058 -0.00155 -0.00213 2.74380 D175 -1.48294 -0.00010 -0.00067 -0.00134 -0.00200 -1.48494 D176 0.66579 -0.00004 -0.00060 -0.00128 -0.00188 0.66392 D177 3.10813 0.00004 -0.00009 0.00075 0.00066 3.10879 D178 0.03132 -0.00005 0.00026 -0.00139 -0.00113 0.03019 D179 3.13304 0.00001 -0.00061 0.00100 0.00039 3.13344 D180 -1.06075 0.00001 -0.00064 0.00101 0.00037 -1.06038 D181 1.04761 0.00000 -0.00071 0.00112 0.00041 1.04802 D182 -2.55847 0.00004 0.00048 -0.00082 -0.00034 -2.55881 D183 1.60673 -0.00002 0.00066 -0.00101 -0.00035 1.60638 D184 -0.49278 -0.00003 0.00035 -0.00094 -0.00059 -0.49337 D185 1.68823 0.00003 0.00032 -0.00060 -0.00027 1.68795 D186 -0.42976 -0.00002 0.00051 -0.00079 -0.00029 -0.43005 D187 -2.52927 -0.00003 0.00020 -0.00072 -0.00052 -2.52979 D188 -0.51285 0.00001 0.00012 -0.00033 -0.00021 -0.51306 D189 -2.63083 -0.00005 0.00030 -0.00053 -0.00022 -2.63106 D190 1.55284 -0.00005 0.00000 -0.00046 -0.00046 1.55238 D191 -0.68782 0.00002 -0.00083 0.00146 0.00063 -0.68719 D192 -2.74627 -0.00001 -0.00100 0.00155 0.00055 -2.74572 D193 1.48702 -0.00006 -0.00093 0.00123 0.00030 1.48732 D194 -1.41618 0.00004 0.00217 -0.00052 0.00165 -1.41452 D195 1.69698 -0.00001 0.00112 -0.00044 0.00068 1.69766 D196 0.62850 0.00002 0.00206 -0.00037 0.00169 0.63018 D197 -2.54154 -0.00002 0.00101 -0.00030 0.00071 -2.54082 D198 2.65497 0.00005 0.00222 -0.00051 0.00170 2.65667 D199 -0.51507 0.00000 0.00117 -0.00044 0.00073 -0.51434 D200 1.72318 0.00000 0.00002 -0.00073 -0.00071 1.72247 D201 -0.37891 0.00001 0.00007 -0.00072 -0.00065 -0.37955 D202 -2.45904 -0.00001 0.00002 -0.00072 -0.00070 -2.45974 D203 -0.35549 0.00000 0.00005 -0.00087 -0.00081 -0.35631 D204 -2.45758 0.00001 0.00011 -0.00086 -0.00075 -2.45833 D205 1.74547 -0.00001 0.00005 -0.00086 -0.00081 1.74466 D206 -2.45119 -0.00003 -0.00002 -0.00108 -0.00109 -2.45228 D207 1.72991 -0.00002 0.00004 -0.00107 -0.00103 1.72888 D208 -0.35023 -0.00004 -0.00002 -0.00107 -0.00108 -0.35131 D209 1.12021 -0.00001 0.00053 -0.00059 -0.00006 1.12015 D210 -0.98760 -0.00002 0.00051 -0.00063 -0.00012 -0.98773 D211 -3.02671 0.00002 0.00055 -0.00046 0.00009 -3.02662 D212 0.58027 0.00005 0.00036 0.00133 0.00170 0.58196 D213 2.71692 0.00003 0.00042 0.00104 0.00146 2.71838 D214 -1.52644 0.00002 0.00044 0.00100 0.00144 -1.52500 D215 -0.70505 0.00003 -0.00024 0.00138 0.00114 -0.70392 D216 1.30170 0.00001 -0.00038 0.00170 0.00133 1.30303 D217 -2.98015 -0.00003 -0.00039 0.00148 0.00110 -2.97905 D218 1.39198 0.00003 -0.00026 0.00132 0.00106 1.39305 D219 -2.88445 0.00001 -0.00039 0.00165 0.00125 -2.88319 D220 -0.88311 -0.00003 -0.00040 0.00142 0.00102 -0.88208 D221 -2.79526 0.00002 -0.00031 0.00138 0.00107 -2.79420 D222 -0.78851 -0.00001 -0.00045 0.00171 0.00126 -0.78725 D223 1.21283 -0.00005 -0.00046 0.00148 0.00103 1.21386 D224 -2.81558 -0.00002 0.00250 -0.00448 -0.00198 -2.81757 D225 -0.69528 -0.00001 0.00242 -0.00423 -0.00181 -0.69710 D226 1.39682 -0.00003 0.00238 -0.00430 -0.00192 1.39490 D227 -0.94171 0.00002 0.00017 -0.00074 -0.00057 -0.94228 D228 1.11605 -0.00004 0.00001 -0.00068 -0.00066 1.11538 D229 -3.07308 -0.00003 0.00027 -0.00085 -0.00058 -3.07366 D230 -2.95271 0.00003 0.00027 -0.00092 -0.00066 -2.95337 D231 -0.89496 -0.00003 0.00011 -0.00086 -0.00075 -0.89571 D232 1.19910 -0.00001 0.00037 -0.00103 -0.00066 1.19844 D233 1.29273 0.00001 0.00015 -0.00076 -0.00061 1.29212 D234 -2.93270 -0.00005 0.00000 -0.00070 -0.00070 -2.93340 D235 -0.83864 -0.00004 0.00025 -0.00087 -0.00062 -0.83926 D236 1.16442 -0.00001 -0.00044 0.00052 0.00008 1.16450 D237 -1.05690 -0.00002 -0.00043 0.00040 -0.00004 -1.05694 D238 -3.10351 -0.00004 -0.00048 0.00037 -0.00011 -3.10362 D239 3.09073 -0.00002 -0.00047 -0.00006 -0.00054 3.09019 D240 -0.02300 0.00003 0.00055 -0.00013 0.00042 -0.02257 D241 1.04456 -0.00001 0.00003 -0.00040 -0.00037 1.04419 D242 3.13403 0.00000 0.00000 -0.00029 -0.00029 3.13374 D243 -1.06109 -0.00001 -0.00001 -0.00029 -0.00030 -1.06139 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.022761 0.001800 NO RMS Displacement 0.005572 0.001200 NO Predicted change in Energy=-4.902533D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 06:58:14 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.381339 -0.181776 -0.774441 2 6 0 5.550023 0.758148 0.432969 3 6 0 5.792330 2.067653 -0.310701 4 6 0 7.323756 2.276751 -0.400693 5 6 0 8.012908 1.000972 -0.798518 6 1 0 5.342749 2.882281 0.265726 7 1 0 7.504262 3.041440 -1.170773 8 1 0 9.053508 1.023160 -1.099725 9 1 0 6.091882 0.763600 1.387439 10 8 0 6.074325 -0.333229 -0.375893 11 8 0 4.202398 0.513526 0.592352 12 8 0 5.179453 2.078409 -1.585805 13 1 0 5.336288 1.212110 -1.996327 14 8 0 7.871554 2.675359 0.857679 15 1 0 7.572905 3.582107 1.038355 16 6 0 8.048471 -1.448664 -1.204607 17 8 0 7.232098 -2.509104 -1.060263 18 8 0 9.182490 -1.505126 -1.629549 19 6 0 7.792881 -3.779758 -1.439082 20 1 0 8.066676 -3.773480 -2.497162 21 1 0 8.680938 -3.995169 -0.839892 22 1 0 7.007371 -4.509216 -1.244582 23 6 0 2.602018 0.197484 2.374805 24 6 0 1.435697 -0.272818 0.326158 25 6 0 2.304154 -1.517400 -0.040089 26 6 0 3.399141 -1.749887 1.028555 27 6 0 3.812700 -0.400459 1.632981 28 1 0 2.550325 -0.265785 3.366906 29 1 0 2.782461 -1.310032 -1.001475 30 1 0 2.935163 -2.320201 1.848203 31 1 0 4.640766 -0.532335 2.335297 32 1 0 1.907959 0.618399 -0.103112 33 8 0 1.356964 -0.120206 1.747043 34 8 0 0.153144 -0.344972 -0.232805 35 8 0 1.532487 -2.694779 -0.255418 36 1 0 1.385669 -3.136980 0.595887 37 8 0 4.468308 -2.545369 0.585621 38 1 0 5.058438 -2.011614 0.020367 39 6 0 2.800723 1.707384 2.607122 40 8 0 1.776437 2.505078 2.319829 41 8 0 3.846406 2.116531 3.061868 42 6 0 -2.066607 0.442354 0.274175 43 6 0 -3.609158 -1.016500 -0.820962 44 6 0 -3.090833 -2.049357 0.206925 45 6 0 -1.561671 -2.055131 0.212855 46 6 0 -1.001240 -0.630724 0.563430 47 1 0 -2.758474 0.458214 1.127009 48 1 0 -3.437728 -3.039639 -0.121025 49 1 0 -1.230944 -2.755852 0.996496 50 1 0 -0.752417 -0.579945 1.621721 51 1 0 -3.620459 -1.441383 -1.828515 52 8 0 -2.783322 0.136238 -0.921144 53 8 0 -4.911908 -0.679588 -0.405980 54 8 0 -3.532004 -1.765726 1.524060 55 1 0 -4.491660 -1.604189 1.477800 56 8 0 -1.175004 -2.493830 -1.064867 57 1 0 -0.197757 -2.458797 -1.079205 58 6 0 -1.465586 1.835385 0.180711 59 8 0 -2.011132 2.578310 -0.784532 60 8 0 -0.622590 2.248917 0.953966 61 6 0 -1.513303 3.929124 -0.899114 62 1 0 -2.063493 4.364797 -1.732153 63 1 0 -1.700503 4.479945 0.025298 64 1 0 -0.440725 3.917393 -1.104197 65 6 0 -7.281802 -0.481998 -0.829023 66 6 0 -6.945238 1.455211 0.577156 67 6 0 -5.857949 2.066067 -0.350606 68 6 0 -5.742391 1.280050 -1.665231 69 6 0 -5.852448 -0.222727 -1.392859 70 1 0 -7.936678 -0.723376 -1.671955 71 1 0 -4.892012 2.042147 0.172603 72 1 0 -6.616383 1.548190 -2.270251 73 1 0 -5.701991 -0.794618 -2.316633 74 1 0 -6.492519 0.811050 1.334639 75 8 0 -7.854003 0.651115 -0.213096 76 8 0 -7.677647 2.424202 1.224231 77 1 0 -7.739250 3.179467 0.610730 78 8 0 -6.215743 3.415998 -0.634981 79 1 0 -5.710441 3.670325 -1.425214 80 8 0 -4.621102 1.691590 -2.422509 81 1 0 -3.812341 1.438383 -1.932279 82 6 0 -7.248069 -1.697139 0.107233 83 8 0 -7.290219 -2.835234 -0.614945 84 8 0 -7.163227 -1.659930 1.314281 85 1 0 1.001171 2.013853 1.966047 86 6 0 -7.197834 -4.054880 0.144523 87 1 0 -8.021646 -4.121229 0.859183 88 1 0 -7.255769 -4.860299 -0.587593 89 1 0 -6.249973 -4.095588 0.688339 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1243064 0.0232765 0.0213908 Leave Link 202 at Thu Mar 27 06:58:14 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7761.2122480663 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 06:58:14 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 716 716 716 728 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 06:58:17 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 06:58:17 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= -0.000347 -0.000126 -0.000341 Rot= 1.000000 0.000028 -0.000018 0.000013 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.87768434416 Leave Link 401 at Thu Mar 27 06:58:22 2014, MaxMem= 1048576000 cpu: 43.7 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.98177776430 DIIS: error= 1.78D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98177776430 IErMin= 1 ErrMin= 1.78D-04 ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-05 BMatP= 6.96D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.406 Goal= None Shift= 0.000 RMSDP=2.90D-05 MaxDP=1.14D-03 OVMax= 1.51D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.90D-05 CP: 1.00D+00 E= -2856.98186986302 Delta-E= -0.000092098719 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.98186986302 IErMin= 2 ErrMin= 2.84D-05 ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 6.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.434D-01 0.104D+01 Coeff: -0.434D-01 0.104D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.56D-06 MaxDP=3.14D-04 DE=-9.21D-05 OVMax= 3.91D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.98176702789 Delta-E= 0.000102835133 Rises=F Damp=F DIIS: error= 6.80D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98176702789 IErMin= 1 ErrMin= 6.80D-05 ErrMax= 6.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 1.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.56D-06 MaxDP=3.14D-04 DE= 1.03D-04 OVMax= 9.69D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.50D-05 CP: 1.00D+00 E= -2856.98176228636 Delta-E= 0.000004741525 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.98176702789 IErMin= 1 ErrMin= 6.80D-05 ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-05 BMatP= 1.15D-05 IDIUse=3 WtCom= 4.60D-01 WtEn= 5.40D-01 Coeff-Com: 0.578D+00 0.422D+00 Coeff-En: 0.613D+00 0.387D+00 Coeff: 0.597D+00 0.403D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.46D-06 MaxDP=6.61D-04 DE= 4.74D-06 OVMax= 8.65D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.32D-06 CP: 1.00D+00 9.52D-01 E= -2856.98177533870 Delta-E= -0.000013052333 Rises=F Damp=F DIIS: error= 4.64D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.98177533870 IErMin= 3 ErrMin= 4.64D-05 ErrMax= 4.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 1.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-01 0.239D+00 0.741D+00 Coeff: 0.198D-01 0.239D+00 0.741D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=1.81D-04 DE=-1.31D-05 OVMax= 2.70D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.67D-07 CP: 1.00D+00 9.70D-01 7.83D-01 E= -2856.98177662051 Delta-E= -0.000001281813 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.98177662051 IErMin= 4 ErrMin= 1.41D-05 ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-07 BMatP= 1.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-02 0.142D+00 0.478D+00 0.385D+00 Coeff: -0.465D-02 0.142D+00 0.478D+00 0.385D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.19D-07 MaxDP=6.01D-05 DE=-1.28D-06 OVMax= 8.79D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.00D+00 9.71D-01 7.86D-01 4.32D-01 E= -2856.98177680464 Delta-E= -0.000000184133 Rises=F Damp=F DIIS: error= 2.33D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.98177680464 IErMin= 5 ErrMin= 2.33D-06 ErrMax= 2.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-09 BMatP= 2.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-02 0.770D-01 0.260D+00 0.222D+00 0.444D+00 Coeff: -0.309D-02 0.770D-01 0.260D+00 0.222D+00 0.444D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=7.93D-08 MaxDP=1.28D-05 DE=-1.84D-07 OVMax= 1.88D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.16D-08 CP: 1.00D+00 9.71D-01 7.85D-01 4.34D-01 6.92D-01 E= -2856.98177680720 Delta-E= -0.000000002556 Rises=F Damp=F DIIS: error= 7.70D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.98177680720 IErMin= 6 ErrMin= 7.70D-07 ErrMax= 7.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-10 BMatP= 3.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-02 0.232D-01 0.782D-01 0.702D-01 0.277D+00 0.552D+00 Coeff: -0.109D-02 0.232D-01 0.782D-01 0.702D-01 0.277D+00 0.552D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.69D-08 MaxDP=3.65D-06 DE=-2.56D-09 OVMax= 6.03D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.96D-08 CP: 1.00D+00 9.71D-01 7.85D-01 4.33D-01 7.48D-01 CP: 7.39D-01 E= -2856.98177680753 Delta-E= -0.000000000337 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.98177680753 IErMin= 7 ErrMin= 1.37D-07 ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-11 BMatP= 4.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-03 0.315D-02 0.105D-01 0.108D-01 0.969D-01 0.302D+00 Coeff-Com: 0.577D+00 Coeff: -0.217D-03 0.315D-02 0.105D-01 0.108D-01 0.969D-01 0.302D+00 Coeff: 0.577D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=8.74D-09 MaxDP=6.41D-07 DE=-3.37D-10 OVMax= 1.33D-06 SCF Done: E(RB3LYP) = -2856.98177681 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0086 KE= 2.832509583995D+03 PE=-2.221521824511D+04 EE= 8.764514636241D+03 Leave Link 502 at Thu Mar 27 07:00:59 2014, MaxMem= 1048576000 cpu: 1250.2 (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 Thu Mar 27 07:01:00 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 07:01:00 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 07:01:54 2014, MaxMem= 1048576000 cpu: 432.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.84442249D-01-1.18610268D+00-1.11886150D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050853 -0.000016320 0.000028728 2 6 -0.000013429 -0.000054020 -0.000019967 3 6 0.000047748 0.000027778 0.000029490 4 6 -0.000015991 -0.000008893 -0.000005954 5 6 -0.000000242 0.000044674 0.000004131 6 1 0.000003041 -0.000008345 -0.000018998 7 1 -0.000009607 -0.000012209 -0.000003822 8 1 -0.000001564 -0.000003099 0.000009961 9 1 -0.000017474 -0.000009113 0.000003037 10 8 0.000022396 0.000030799 0.000003603 11 8 0.000057270 0.000063009 0.000071279 12 8 -0.000010193 -0.000001835 -0.000039006 13 1 -0.000009957 0.000000075 0.000004727 14 8 0.000016715 0.000008097 0.000021773 15 1 -0.000000657 0.000003532 -0.000007282 16 6 0.000015059 -0.000047795 -0.000073128 17 8 0.000012624 0.000018555 0.000020826 18 8 -0.000024383 0.000012066 0.000032544 19 6 -0.000005180 0.000003352 0.000008542 20 1 -0.000000593 -0.000002881 0.000003197 21 1 -0.000002360 -0.000000517 -0.000004621 22 1 0.000008272 -0.000002181 -0.000004608 23 6 -0.000002531 0.000022565 -0.000014222 24 6 -0.000021706 0.000054231 0.000033286 25 6 -0.000018563 -0.000105136 -0.000024017 26 6 -0.000008145 -0.000045985 -0.000008748 27 6 -0.000042679 0.000046539 0.000032840 28 1 0.000016780 -0.000001562 0.000010939 29 1 -0.000004508 0.000017474 0.000018187 30 1 -0.000003618 -0.000000145 -0.000035576 31 1 -0.000002565 0.000001089 -0.000026566 32 1 -0.000025609 -0.000050431 -0.000015063 33 8 -0.000020255 -0.000003339 0.000017730 34 8 0.000036081 0.000044509 -0.000044452 35 8 0.000018525 0.000087127 0.000037381 36 1 0.000019356 -0.000038428 -0.000011836 37 8 0.000051386 -0.000012571 0.000017736 38 1 -0.000023413 -0.000002616 0.000002433 39 6 0.000137276 0.000034484 -0.000048637 40 8 -0.000029416 -0.000016996 0.000029403 41 8 -0.000065975 -0.000052199 -0.000020360 42 6 -0.000068268 -0.000056582 -0.000109045 43 6 0.000073373 0.000019258 -0.000028631 44 6 -0.000028669 -0.000033580 -0.000018694 45 6 0.000090518 0.000082611 0.000040930 46 6 -0.000008461 -0.000155112 -0.000011108 47 1 -0.000009244 0.000017292 0.000014558 48 1 0.000005917 0.000029168 -0.000017441 49 1 -0.000010895 -0.000008490 -0.000004149 50 1 -0.000001921 0.000014884 0.000011772 51 1 0.000006937 -0.000035783 0.000026346 52 8 -0.000067463 0.000038203 0.000148616 53 8 0.000044232 0.000049339 0.000041616 54 8 -0.000047494 0.000071797 0.000015057 55 1 0.000020110 -0.000012026 0.000007283 56 8 -0.000051648 -0.000003601 -0.000043473 57 1 0.000045331 0.000008430 -0.000004697 58 6 0.000041486 0.000037071 -0.000025846 59 8 -0.000010012 0.000000382 -0.000013615 60 8 -0.000083795 -0.000011531 -0.000002748 61 6 -0.000013998 -0.000029253 0.000008729 62 1 0.000001357 0.000007957 0.000005497 63 1 0.000006671 0.000002285 -0.000008387 64 1 0.000002764 0.000000393 -0.000001245 65 6 -0.000119460 0.000101481 0.000039790 66 6 -0.000116180 -0.000097144 -0.000077699 67 6 0.000014243 0.000029250 -0.000009636 68 6 -0.000057807 -0.000106669 0.000040357 69 6 -0.000009247 -0.000011460 -0.000075448 70 1 -0.000006733 -0.000001190 0.000017905 71 1 0.000027038 -0.000007959 -0.000009814 72 1 0.000005583 0.000001116 0.000006912 73 1 0.000000225 -0.000003009 0.000025774 74 1 -0.000013357 0.000008651 0.000003809 75 8 0.000140651 0.000023408 -0.000019332 76 8 0.000045650 0.000035095 0.000065219 77 1 -0.000028116 -0.000027998 -0.000012903 78 8 -0.000018875 -0.000022519 -0.000033858 79 1 0.000016451 0.000014421 0.000015019 80 8 0.000076024 0.000042214 -0.000008821 81 1 0.000009471 -0.000003000 0.000001043 82 6 0.000049548 -0.000029328 0.000108351 83 8 0.000028324 0.000004984 -0.000026983 84 8 -0.000017806 -0.000007396 -0.000084863 85 1 0.000010911 0.000008872 -0.000021100 86 6 -0.000020872 0.000008582 -0.000007631 87 1 0.000008155 -0.000003424 0.000002946 88 1 0.000003308 -0.000000532 0.000010216 89 1 0.000004981 -0.000012894 0.000004511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155112 RMS 0.000039122 Leave Link 716 at Thu Mar 27 07:01:54 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 0.000135500 RMS 0.000025620 Search for a local minimum. Step number 24 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25620D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 DE= -5.11D-06 DEPred=-4.90D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 9.7488D-01 5.6905D-02 Trust test= 1.04D+00 RLast= 1.90D-02 DXMaxT set to 5.80D-01 ITU= 1 0 1 0 1 1 0 1 0 1 0 -1 1 1 1 1 0 -1 1 0 ITU= 0 -1 1 0 Eigenvalues --- 0.00129 0.00237 0.00295 0.00395 0.00442 Eigenvalues --- 0.00557 0.00599 0.00654 0.00733 0.00820 Eigenvalues --- 0.00861 0.00988 0.01042 0.01075 0.01092 Eigenvalues --- 0.01208 0.01278 0.01282 0.01303 0.01373 Eigenvalues --- 0.01386 0.01432 0.01469 0.01490 0.01512 Eigenvalues --- 0.01528 0.01556 0.01563 0.01634 0.01754 Eigenvalues --- 0.01867 0.01916 0.02016 0.02080 0.02157 Eigenvalues --- 0.02168 0.02216 0.02247 0.02364 0.02967 Eigenvalues --- 0.02980 0.03095 0.03454 0.03559 0.03676 Eigenvalues --- 0.03807 0.04099 0.04138 0.04293 0.04337 Eigenvalues --- 0.04423 0.04540 0.04569 0.04668 0.04676 Eigenvalues --- 0.04760 0.04831 0.04851 0.04969 0.04997 Eigenvalues --- 0.05113 0.05164 0.05267 0.05329 0.05425 Eigenvalues --- 0.05465 0.05582 0.05706 0.05765 0.05809 Eigenvalues --- 0.05884 0.05989 0.06030 0.06186 0.06336 Eigenvalues --- 0.06390 0.06491 0.06653 0.06682 0.06732 Eigenvalues --- 0.06815 0.06995 0.07011 0.07054 0.07128 Eigenvalues --- 0.07308 0.07562 0.07705 0.07851 0.07873 Eigenvalues --- 0.07929 0.08413 0.08656 0.09029 0.09431 Eigenvalues --- 0.09575 0.09752 0.10241 0.10256 0.10272 Eigenvalues --- 0.10377 0.10672 0.10703 0.10722 0.11383 Eigenvalues --- 0.11568 0.11828 0.12017 0.12809 0.13354 Eigenvalues --- 0.13545 0.14679 0.15849 0.15905 0.15936 Eigenvalues --- 0.15972 0.15989 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16011 0.16021 Eigenvalues --- 0.16033 0.16046 0.16108 0.16138 0.16212 Eigenvalues --- 0.16294 0.16576 0.16733 0.16812 0.17033 Eigenvalues --- 0.17314 0.17677 0.18220 0.18515 0.18631 Eigenvalues --- 0.19453 0.19629 0.19731 0.19974 0.20103 Eigenvalues --- 0.20445 0.20672 0.21042 0.21430 0.21599 Eigenvalues --- 0.22091 0.22717 0.23480 0.23937 0.24826 Eigenvalues --- 0.24957 0.24993 0.24998 0.25000 0.25034 Eigenvalues --- 0.25121 0.25172 0.25318 0.25672 0.25994 Eigenvalues --- 0.26298 0.26621 0.26725 0.27026 0.27185 Eigenvalues --- 0.27459 0.27679 0.27798 0.27840 0.28113 Eigenvalues --- 0.28302 0.28462 0.29195 0.29548 0.30037 Eigenvalues --- 0.30377 0.30493 0.30520 0.30562 0.30632 Eigenvalues --- 0.30640 0.30677 0.30726 0.30774 0.30859 Eigenvalues --- 0.30924 0.31014 0.31107 0.31152 0.31189 Eigenvalues --- 0.31241 0.31386 0.31476 0.31592 0.31764 Eigenvalues --- 0.31784 0.31803 0.31863 0.31917 0.31930 Eigenvalues --- 0.31938 0.31941 0.32238 0.32437 0.33460 Eigenvalues --- 0.34158 0.35509 0.36441 0.36984 0.37478 Eigenvalues --- 0.38069 0.38775 0.39036 0.39534 0.40411 Eigenvalues --- 0.40756 0.40859 0.41013 0.41085 0.41415 Eigenvalues --- 0.42086 0.42290 0.42640 0.42780 0.42998 Eigenvalues --- 0.43411 0.43820 0.44076 0.44298 0.44596 Eigenvalues --- 0.44990 0.46552 0.47449 0.50861 0.51483 Eigenvalues --- 0.52125 0.52373 0.52736 0.53140 0.53204 Eigenvalues --- 0.53474 0.53501 0.53633 0.54071 0.54122 Eigenvalues --- 0.54141 0.54190 0.54803 0.56114 0.62176 Eigenvalues --- 0.66154 0.88266 0.88726 0.89842 0.90069 Eigenvalues --- 1.08113 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-6.95543725D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.34D-06 SmlDif= 1.00D-05 RMS Error= 0.7917839648D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.06845 -0.03621 -0.02979 -0.01753 0.01508 Iteration 1 RMS(Cart)= 0.00592913 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 ITry= 1 IFail=0 DXMaxC= 2.97D-02 DCOld= 1.00D+10 DXMaxT= 5.80D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53417 0.00003 0.00000 0.00001 0.00001 2.53419 R2 2.59799 -0.00004 -0.00001 -0.00007 -0.00008 2.59791 R3 2.82520 0.00003 0.00001 0.00007 0.00008 2.82527 R4 2.88241 0.00002 0.00000 -0.00001 -0.00001 2.88240 R5 2.07410 -0.00001 -0.00001 -0.00005 -0.00005 2.07405 R6 2.75165 -0.00003 0.00000 -0.00001 -0.00001 2.75163 R7 2.60572 -0.00004 0.00000 -0.00014 -0.00014 2.60558 R8 2.92577 -0.00002 -0.00002 -0.00015 -0.00017 2.92560 R9 2.06837 -0.00002 -0.00001 -0.00009 -0.00010 2.06827 R10 2.67356 0.00004 0.00000 0.00004 0.00004 2.67360 R11 2.84139 -0.00002 -0.00001 -0.00009 -0.00010 2.84128 R12 2.07900 -0.00001 0.00000 -0.00006 -0.00007 2.07894 R13 2.70070 0.00002 0.00003 0.00023 0.00026 2.70097 R14 2.04760 0.00000 -0.00001 -0.00005 -0.00006 2.04754 R15 2.71894 -0.00002 -0.00001 -0.00005 -0.00006 2.71888 R16 1.83566 0.00000 0.00000 0.00001 0.00002 1.83568 R17 1.83608 0.00000 0.00000 0.00002 0.00002 1.83610 R18 2.54365 -0.00002 0.00000 -0.00002 -0.00002 2.54363 R19 2.29099 -0.00003 -0.00001 -0.00009 -0.00009 2.29089 R20 2.72051 0.00000 0.00000 -0.00001 -0.00001 2.72050 R21 2.06537 0.00000 -0.00001 -0.00005 -0.00006 2.06531 R22 2.06497 -0.00001 -0.00001 -0.00006 -0.00007 2.06491 R23 2.05882 -0.00001 -0.00001 -0.00007 -0.00008 2.05874 R24 2.91140 -0.00005 0.00000 -0.00008 -0.00008 2.91131 R25 2.07143 0.00001 -0.00002 -0.00007 -0.00009 2.07134 R26 2.70249 0.00004 -0.00001 -0.00008 -0.00008 2.70240 R27 2.91119 -0.00003 0.00000 -0.00014 -0.00014 2.91105 R28 2.95024 0.00006 -0.00002 0.00025 0.00023 2.95047 R29 2.07145 -0.00005 -0.00001 -0.00014 -0.00015 2.07130 R30 2.70462 0.00001 0.00001 0.00001 0.00002 2.70465 R31 2.64736 0.00002 -0.00001 -0.00010 -0.00012 2.64725 R32 2.92453 0.00000 0.00001 -0.00008 -0.00008 2.92445 R33 2.06667 -0.00001 -0.00002 -0.00010 -0.00011 2.06656 R34 2.69116 -0.00006 -0.00001 -0.00014 -0.00015 2.69101 R35 2.90140 0.00005 0.00002 0.00032 0.00034 2.90174 R36 2.08072 -0.00002 -0.00001 -0.00012 -0.00014 2.08059 R37 2.65377 0.00002 0.00001 0.00009 0.00010 2.65387 R38 2.06692 -0.00002 -0.00001 -0.00010 -0.00011 2.06682 R39 2.70452 0.00004 0.00001 0.00003 0.00003 2.70455 R40 1.83393 0.00000 0.00000 -0.00001 0.00000 1.83392 R41 1.84445 -0.00002 0.00000 -0.00001 -0.00001 1.84444 R42 2.51271 0.00001 0.00002 0.00012 0.00014 2.51285 R43 2.28934 -0.00008 -0.00002 -0.00018 -0.00020 2.28913 R44 1.85877 -0.00001 -0.00001 -0.00006 -0.00007 1.85870 R45 2.90930 0.00010 -0.00001 0.00014 0.00014 2.90944 R46 2.07548 0.00002 -0.00001 0.00000 -0.00001 2.07547 R47 2.69654 -0.00014 -0.00001 -0.00013 -0.00014 2.69640 R48 2.87244 -0.00001 0.00000 0.00005 0.00005 2.87250 R49 2.92267 -0.00009 0.00001 -0.00013 -0.00012 2.92255 R50 2.06648 -0.00001 -0.00001 -0.00007 -0.00008 2.06640 R51 2.68637 -0.00010 0.00000 -0.00010 -0.00010 2.68627 R52 2.66101 -0.00005 -0.00001 -0.00018 -0.00019 2.66082 R53 2.88974 0.00001 -0.00001 -0.00013 -0.00014 2.88960 R54 2.07745 -0.00002 -0.00001 -0.00010 -0.00011 2.07734 R55 2.67910 0.00004 0.00000 0.00001 0.00002 2.67912 R56 2.96748 -0.00009 -0.00004 -0.00043 -0.00046 2.96702 R57 2.08255 0.00000 0.00000 -0.00002 -0.00002 2.08252 R58 2.65541 0.00004 0.00000 0.00003 0.00002 2.65544 R59 2.05665 0.00001 -0.00001 -0.00003 -0.00004 2.05661 R60 2.71705 -0.00001 -0.00002 -0.00018 -0.00020 2.71685 R61 1.84108 -0.00002 -0.00001 -0.00007 -0.00008 1.84100 R62 1.84812 0.00005 0.00000 0.00007 0.00007 1.84819 R63 2.52210 0.00000 0.00000 0.00001 0.00001 2.52211 R64 2.29862 -0.00006 -0.00002 -0.00015 -0.00017 2.29845 R65 2.72911 -0.00002 -0.00001 -0.00008 -0.00009 2.72902 R66 2.05839 0.00000 -0.00001 -0.00005 -0.00005 2.05834 R67 2.06403 -0.00001 -0.00001 -0.00006 -0.00007 2.06396 R68 2.06372 0.00000 -0.00001 -0.00003 -0.00004 2.06368 R69 2.94469 0.00000 0.00000 -0.00003 -0.00004 2.94465 R70 2.06807 -0.00001 -0.00001 -0.00005 -0.00006 2.06801 R71 2.66627 -0.00007 0.00000 -0.00009 -0.00009 2.66618 R72 2.89953 0.00003 -0.00002 -0.00010 -0.00012 2.89941 R73 2.93735 0.00004 -0.00003 0.00007 0.00004 2.93738 R74 2.06463 -0.00001 -0.00001 -0.00007 -0.00008 2.06456 R75 2.73647 -0.00008 -0.00003 -0.00029 -0.00032 2.73615 R76 2.60074 0.00002 0.00000 -0.00001 -0.00002 2.60072 R77 2.90269 -0.00004 0.00000 -0.00007 -0.00007 2.90262 R78 2.07642 0.00002 0.00000 0.00001 0.00001 2.07643 R79 2.69324 0.00000 -0.00001 -0.00004 -0.00005 2.69319 R80 2.89359 -0.00007 0.00001 -0.00008 -0.00007 2.89352 R81 2.07165 -0.00001 -0.00001 -0.00010 -0.00011 2.07154 R82 2.67256 0.00008 0.00002 0.00018 0.00020 2.67276 R83 2.07272 -0.00002 -0.00001 -0.00009 -0.00011 2.07262 R84 1.84246 -0.00001 -0.00001 -0.00007 -0.00008 1.84238 R85 1.83652 0.00000 0.00001 0.00003 0.00004 1.83656 R86 1.85013 0.00001 0.00000 0.00000 0.00000 1.85013 R87 2.54838 0.00001 -0.00001 -0.00009 -0.00010 2.54828 R88 2.28770 -0.00009 -0.00001 -0.00009 -0.00010 2.28760 R89 2.72072 0.00001 0.00000 0.00000 0.00000 2.72072 R90 2.06474 0.00000 -0.00001 -0.00006 -0.00007 2.06467 R91 2.05976 -0.00001 -0.00001 -0.00008 -0.00009 2.05967 R92 2.06649 0.00001 -0.00001 -0.00003 -0.00004 2.06645 A1 2.15329 0.00000 0.00000 -0.00002 -0.00002 2.15327 A2 2.13183 0.00000 -0.00001 -0.00002 -0.00003 2.13179 A3 1.99796 0.00001 0.00001 0.00005 0.00005 1.99801 A4 1.91909 0.00001 0.00005 0.00032 0.00037 1.91946 A5 1.89172 0.00000 -0.00001 -0.00022 -0.00023 1.89149 A6 1.94327 0.00003 -0.00003 -0.00007 -0.00010 1.94316 A7 1.88497 0.00000 -0.00002 -0.00013 -0.00016 1.88481 A8 1.96369 -0.00002 -0.00002 -0.00013 -0.00015 1.96353 A9 1.85787 -0.00002 0.00003 0.00022 0.00026 1.85813 A10 1.87697 0.00000 0.00002 0.00004 0.00005 1.87703 A11 1.89331 0.00001 0.00000 0.00006 0.00006 1.89337 A12 1.95749 -0.00001 -0.00002 -0.00019 -0.00021 1.95728 A13 1.91387 0.00000 0.00002 0.00008 0.00010 1.91397 A14 1.95527 0.00001 -0.00001 -0.00006 -0.00007 1.95520 A15 1.86612 0.00000 -0.00001 0.00008 0.00007 1.86619 A16 1.93279 -0.00001 0.00000 0.00000 0.00000 1.93280 A17 1.87219 0.00000 -0.00002 -0.00012 -0.00014 1.87205 A18 1.94510 0.00001 0.00001 0.00010 0.00012 1.94522 A19 1.90642 0.00000 0.00001 -0.00003 -0.00002 1.90640 A20 1.86914 0.00000 0.00000 0.00005 0.00005 1.86919 A21 1.93861 0.00000 -0.00001 0.00000 -0.00001 1.93859 A22 2.12672 0.00001 0.00000 0.00001 0.00001 2.12673 A23 2.06615 0.00000 0.00001 0.00002 0.00002 2.06617 A24 2.09018 0.00000 -0.00001 -0.00002 -0.00002 2.09016 A25 2.00511 0.00001 0.00000 -0.00010 -0.00010 2.00500 A26 2.04992 -0.00008 0.00003 -0.00001 0.00002 2.04994 A27 1.87986 0.00000 0.00000 0.00005 0.00005 1.87991 A28 1.88201 -0.00001 -0.00001 -0.00013 -0.00014 1.88186 A29 1.94561 0.00000 0.00000 -0.00005 -0.00005 1.94556 A30 2.16244 -0.00002 0.00000 -0.00004 -0.00004 2.16239 A31 2.17513 0.00001 0.00000 0.00009 0.00010 2.17523 A32 2.01626 -0.00001 0.00000 0.00000 0.00001 2.01627 A33 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A34 1.92439 0.00000 0.00000 0.00003 0.00003 1.92442 A35 1.83706 0.00001 0.00001 0.00008 0.00009 1.83715 A36 1.90540 0.00000 0.00000 -0.00004 -0.00004 1.90535 A37 1.93616 -0.00001 -0.00001 -0.00006 -0.00006 1.93610 A38 1.93485 0.00000 0.00000 0.00000 0.00000 1.93485 A39 1.88475 0.00000 -0.00002 -0.00029 -0.00030 1.88445 A40 1.96771 0.00003 -0.00004 0.00015 0.00011 1.96782 A41 1.93013 -0.00009 0.00001 -0.00009 -0.00008 1.93005 A42 1.83626 -0.00003 -0.00003 -0.00017 -0.00020 1.83606 A43 1.85857 0.00003 0.00001 0.00007 0.00008 1.85865 A44 1.97819 0.00006 0.00005 0.00029 0.00034 1.97854 A45 1.89296 -0.00001 -0.00002 -0.00021 -0.00023 1.89273 A46 1.92677 0.00000 0.00001 0.00036 0.00037 1.92714 A47 1.95478 -0.00005 0.00000 0.00004 0.00005 1.95482 A48 1.90264 0.00000 -0.00001 0.00003 0.00003 1.90267 A49 1.85465 0.00001 0.00002 0.00006 0.00008 1.85473 A50 1.92969 0.00004 -0.00001 -0.00031 -0.00031 1.92938 A51 1.92981 0.00001 -0.00004 -0.00002 -0.00006 1.92976 A52 1.87376 -0.00002 0.00001 -0.00027 -0.00026 1.87350 A53 1.97483 0.00002 0.00004 0.00025 0.00029 1.97512 A54 1.90292 0.00001 0.00001 -0.00001 0.00000 1.90292 A55 1.94293 -0.00002 0.00002 0.00007 0.00009 1.94302 A56 1.83468 0.00001 -0.00004 -0.00004 -0.00008 1.83460 A57 1.90751 0.00000 -0.00003 0.00002 -0.00001 1.90749 A58 1.86888 -0.00003 0.00000 -0.00018 -0.00018 1.86870 A59 1.98885 0.00003 0.00000 0.00012 0.00013 1.98898 A60 1.85010 0.00002 0.00004 0.00008 0.00012 1.85023 A61 2.00089 -0.00002 0.00000 0.00016 0.00017 2.00106 A62 1.83611 0.00000 -0.00001 -0.00025 -0.00026 1.83585 A63 1.89078 -0.00001 -0.00001 -0.00011 -0.00012 1.89065 A64 1.92468 0.00003 -0.00003 0.00047 0.00044 1.92512 A65 1.91341 -0.00003 0.00004 -0.00029 -0.00025 1.91316 A66 1.89547 0.00001 -0.00002 0.00008 0.00006 1.89552 A67 1.90980 0.00001 0.00002 0.00003 0.00005 1.90985 A68 1.92915 -0.00002 0.00000 -0.00017 -0.00017 1.92898 A69 1.99499 -0.00001 -0.00001 0.00024 0.00023 1.99522 A70 2.12557 -0.00006 -0.00002 -0.00051 -0.00053 2.12504 A71 1.90292 0.00004 0.00002 0.00050 0.00051 1.90343 A72 1.91050 -0.00002 0.00001 -0.00002 0.00000 1.91050 A73 2.04434 0.00000 -0.00001 -0.00017 -0.00018 2.04416 A74 2.09319 -0.00003 0.00002 0.00000 0.00002 2.09321 A75 2.14529 0.00003 -0.00002 0.00015 0.00014 2.14543 A76 1.96630 0.00001 -0.00001 -0.00007 -0.00008 1.96622 A77 1.87559 -0.00001 -0.00002 -0.00014 -0.00017 1.87543 A78 1.93417 0.00001 0.00005 0.00041 0.00046 1.93463 A79 1.95704 0.00008 -0.00002 0.00016 0.00014 1.95718 A80 1.91469 0.00001 -0.00003 -0.00022 -0.00025 1.91444 A81 1.85834 -0.00003 0.00000 -0.00012 -0.00011 1.85822 A82 1.92164 -0.00006 0.00002 -0.00012 -0.00010 1.92154 A83 1.93514 -0.00002 -0.00003 -0.00018 -0.00021 1.93493 A84 1.97542 0.00003 0.00002 -0.00010 -0.00008 1.97534 A85 1.84832 0.00002 0.00002 0.00007 0.00008 1.84840 A86 1.82982 0.00002 0.00001 0.00028 0.00029 1.83011 A87 1.93364 0.00002 -0.00002 0.00009 0.00008 1.93371 A88 1.94358 -0.00006 0.00000 -0.00016 -0.00016 1.94342 A89 1.91796 -0.00001 0.00000 -0.00044 -0.00044 1.91752 A90 1.87293 0.00000 -0.00001 -0.00008 -0.00009 1.87284 A91 1.96012 -0.00003 0.00001 -0.00012 -0.00010 1.96002 A92 1.88946 0.00000 -0.00001 0.00020 0.00019 1.88966 A93 1.88424 0.00003 0.00002 0.00010 0.00013 1.88436 A94 1.93818 0.00002 -0.00002 0.00033 0.00031 1.93849 A95 1.93299 0.00000 0.00001 -0.00050 -0.00049 1.93250 A96 1.88101 -0.00001 0.00001 0.00020 0.00021 1.88122 A97 1.84712 0.00000 -0.00001 -0.00025 -0.00026 1.84686 A98 1.88694 0.00001 0.00001 0.00026 0.00027 1.88721 A99 1.96924 0.00000 -0.00001 0.00007 0.00007 1.96931 A100 1.94496 0.00001 -0.00001 0.00020 0.00019 1.94515 A101 1.89070 0.00007 -0.00003 0.00021 0.00019 1.89089 A102 1.92279 -0.00004 0.00005 0.00038 0.00043 1.92322 A103 1.92545 -0.00001 -0.00001 -0.00020 -0.00020 1.92525 A104 1.92126 -0.00003 0.00002 -0.00006 -0.00004 1.92122 A105 1.88429 0.00000 -0.00005 -0.00034 -0.00039 1.88390 A106 1.91878 0.00001 0.00001 0.00000 0.00000 1.91878 A107 1.98965 0.00000 0.00003 0.00008 0.00011 1.98976 A108 2.07024 -0.00010 0.00003 0.00007 0.00010 2.07034 A109 1.87086 0.00001 0.00000 -0.00010 -0.00010 1.87076 A110 1.85158 0.00000 -0.00003 -0.00020 -0.00023 1.85136 A111 1.97467 0.00000 0.00002 -0.00003 -0.00001 1.97466 A112 2.14898 -0.00001 0.00000 0.00008 0.00008 2.14906 A113 2.15772 0.00001 -0.00001 -0.00006 -0.00007 2.15765 A114 2.02321 -0.00004 -0.00003 -0.00024 -0.00027 2.02294 A115 1.83452 0.00001 0.00001 0.00010 0.00012 1.83464 A116 1.92354 0.00001 -0.00001 0.00005 0.00004 1.92358 A117 1.92134 0.00000 0.00000 -0.00003 -0.00003 1.92131 A118 1.93798 -0.00001 -0.00001 -0.00003 -0.00004 1.93794 A119 1.93560 0.00000 -0.00001 -0.00009 -0.00010 1.93550 A120 1.90995 -0.00001 0.00001 0.00001 0.00002 1.90997 A121 1.88272 0.00002 0.00001 0.00015 0.00015 1.88288 A122 1.97832 0.00000 0.00001 0.00002 0.00003 1.97835 A123 1.90963 -0.00006 -0.00003 -0.00058 -0.00061 1.90903 A124 1.84491 0.00000 -0.00003 0.00012 0.00009 1.84500 A125 1.88438 0.00000 0.00003 0.00023 0.00027 1.88465 A126 1.95903 0.00005 0.00001 0.00011 0.00012 1.95915 A127 1.93443 -0.00001 -0.00001 -0.00005 -0.00005 1.93437 A128 1.90867 0.00001 0.00002 0.00002 0.00003 1.90870 A129 1.95648 0.00000 -0.00001 0.00015 0.00014 1.95662 A130 1.88705 -0.00001 0.00001 -0.00002 -0.00002 1.88704 A131 1.88563 -0.00002 -0.00002 -0.00036 -0.00038 1.88525 A132 1.88975 0.00001 0.00001 0.00027 0.00028 1.89003 A133 1.94159 -0.00001 0.00002 0.00008 0.00010 1.94169 A134 1.89880 0.00001 -0.00001 -0.00004 -0.00005 1.89875 A135 1.89201 0.00001 -0.00001 0.00014 0.00013 1.89215 A136 1.90737 -0.00001 0.00000 -0.00017 -0.00017 1.90720 A137 1.91007 0.00000 -0.00001 -0.00016 -0.00016 1.90991 A138 1.91381 0.00000 0.00001 0.00015 0.00016 1.91397 A139 1.92257 -0.00001 0.00002 -0.00003 -0.00002 1.92256 A140 1.86210 0.00000 0.00000 0.00004 0.00004 1.86214 A141 1.94875 -0.00002 0.00000 -0.00017 -0.00018 1.94857 A142 1.85555 0.00000 0.00001 0.00013 0.00014 1.85569 A143 2.02397 0.00002 -0.00001 0.00006 0.00005 2.02402 A144 1.83941 0.00001 -0.00002 0.00000 -0.00002 1.83940 A145 1.87424 0.00001 -0.00002 -0.00027 -0.00028 1.87396 A146 1.96809 -0.00006 0.00000 -0.00022 -0.00022 1.96787 A147 1.89935 0.00002 0.00000 0.00016 0.00017 1.89952 A148 1.86877 0.00002 0.00001 0.00006 0.00007 1.86885 A149 1.92178 0.00000 -0.00001 0.00006 0.00005 1.92182 A150 1.93055 0.00000 0.00001 0.00019 0.00020 1.93075 A151 2.01492 0.00000 0.00002 0.00004 0.00006 2.01498 A152 1.85791 -0.00001 0.00001 -0.00008 -0.00007 1.85784 A153 1.85416 0.00001 0.00001 0.00001 0.00002 1.85418 A154 1.88764 0.00001 0.00000 0.00000 0.00000 1.88764 A155 1.91867 -0.00003 0.00001 -0.00007 -0.00006 1.91861 A156 2.19642 0.00002 -0.00003 -0.00014 -0.00017 2.19625 A157 2.16770 0.00001 0.00001 0.00021 0.00023 2.16792 A158 2.01577 0.00000 0.00000 0.00000 0.00000 2.01577 A159 1.92633 0.00001 0.00000 0.00005 0.00006 1.92639 A160 1.84237 0.00001 0.00001 0.00005 0.00006 1.84243 A161 1.92781 0.00001 -0.00001 0.00004 0.00003 1.92785 A162 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A163 1.90287 -0.00001 -0.00001 -0.00006 -0.00007 1.90280 A164 1.93113 -0.00001 0.00000 -0.00007 -0.00007 1.93106 D1 -0.01342 -0.00001 -0.00010 -0.00070 -0.00080 -0.01422 D2 3.11091 0.00000 -0.00003 -0.00027 -0.00030 3.11061 D3 3.11136 -0.00001 -0.00008 -0.00056 -0.00065 3.11071 D4 -0.04750 -0.00001 -0.00001 -0.00013 -0.00015 -0.04764 D5 -0.34481 0.00000 0.00005 0.00000 0.00005 -0.34475 D6 2.81243 0.00000 0.00003 -0.00013 -0.00009 2.81234 D7 3.11328 -0.00001 -0.00008 -0.00146 -0.00155 3.11173 D8 -0.02888 0.00001 -0.00012 -0.00047 -0.00060 -0.02947 D9 -0.04374 -0.00001 -0.00007 -0.00134 -0.00141 -0.04515 D10 3.09729 0.00001 -0.00011 -0.00035 -0.00045 3.09683 D11 0.92230 0.00000 0.00001 -0.00041 -0.00041 0.92189 D12 -1.14643 0.00000 -0.00002 -0.00057 -0.00059 -1.14702 D13 3.07959 0.00000 0.00000 -0.00059 -0.00059 3.07900 D14 -1.13457 -0.00001 0.00001 -0.00030 -0.00029 -1.13487 D15 3.07988 -0.00001 -0.00002 -0.00045 -0.00047 3.07941 D16 1.02272 0.00000 0.00000 -0.00047 -0.00047 1.02225 D17 3.11080 0.00000 -0.00001 -0.00040 -0.00041 3.11039 D18 1.04207 0.00000 -0.00004 -0.00055 -0.00059 1.04149 D19 -1.01509 0.00000 -0.00002 -0.00057 -0.00059 -1.01568 D20 0.92269 0.00000 -0.00001 0.00042 0.00040 0.92309 D21 -1.15582 -0.00001 -0.00005 0.00024 0.00018 -1.15564 D22 3.01477 0.00002 -0.00003 0.00034 0.00030 3.01508 D23 -2.78053 -0.00001 -0.00004 -0.00098 -0.00102 -2.78155 D24 -0.61708 0.00001 -0.00002 -0.00071 -0.00073 -0.61781 D25 1.44431 -0.00001 -0.00003 -0.00081 -0.00084 1.44347 D26 0.78087 0.00000 -0.00005 -0.00027 -0.00031 0.78055 D27 2.85977 -0.00001 -0.00005 -0.00037 -0.00042 2.85935 D28 -1.29794 -0.00001 -0.00006 -0.00039 -0.00045 -1.29840 D29 2.83631 0.00001 -0.00003 -0.00013 -0.00016 2.83616 D30 -1.36797 0.00000 -0.00003 -0.00023 -0.00026 -1.36823 D31 0.75750 0.00000 -0.00004 -0.00025 -0.00030 0.75720 D32 -1.37778 0.00001 -0.00003 -0.00001 -0.00004 -1.37783 D33 0.70112 0.00000 -0.00003 -0.00012 -0.00015 0.70097 D34 2.82659 0.00000 -0.00005 -0.00014 -0.00018 2.82641 D35 -0.74483 0.00001 0.00002 0.00126 0.00127 -0.74356 D36 1.36795 0.00001 0.00002 0.00112 0.00115 1.36909 D37 -2.81809 0.00000 0.00004 0.00124 0.00128 -2.81681 D38 -0.23304 0.00000 0.00010 0.00081 0.00090 -0.23214 D39 2.92605 0.00000 0.00003 0.00037 0.00040 2.92644 D40 -2.29116 0.00001 0.00011 0.00097 0.00108 -2.29008 D41 0.86792 0.00001 0.00004 0.00054 0.00058 0.86850 D42 1.89105 0.00001 0.00012 0.00097 0.00108 1.89213 D43 -1.23306 0.00001 0.00004 0.00053 0.00057 -1.23248 D44 -1.22447 0.00000 0.00004 -0.00026 -0.00023 -1.22470 D45 2.94238 0.00000 0.00002 -0.00036 -0.00033 2.94205 D46 0.86204 0.00000 0.00002 -0.00035 -0.00033 0.86171 D47 2.38028 0.00001 -0.00015 0.00113 0.00098 2.38126 D48 -1.83069 0.00004 -0.00020 0.00143 0.00123 -1.82946 D49 0.29723 0.00002 -0.00019 0.00133 0.00114 0.29836 D50 -3.13237 0.00001 -0.00005 0.00019 0.00014 -3.13223 D51 0.00979 -0.00002 -0.00001 -0.00081 -0.00082 0.00897 D52 -1.06516 0.00000 -0.00001 -0.00005 -0.00006 -1.06522 D53 1.04077 0.00000 -0.00001 -0.00009 -0.00009 1.04068 D54 3.12835 0.00000 0.00000 -0.00003 -0.00004 3.12831 D55 -2.76241 0.00004 -0.00016 0.00226 0.00211 -2.76031 D56 1.43015 0.00000 -0.00010 0.00172 0.00162 1.43177 D57 -0.67710 0.00001 -0.00010 0.00186 0.00176 -0.67534 D58 1.49973 0.00005 -0.00009 0.00256 0.00247 1.50220 D59 -0.59089 0.00002 -0.00004 0.00202 0.00198 -0.58891 D60 -2.69814 0.00002 -0.00004 0.00216 0.00212 -2.69601 D61 -0.73520 0.00002 -0.00014 0.00213 0.00199 -0.73322 D62 -2.82582 -0.00001 -0.00009 0.00159 0.00150 -2.82433 D63 1.35012 -0.00001 -0.00009 0.00173 0.00164 1.35175 D64 -0.53809 0.00000 -0.00002 -0.00169 -0.00171 -0.53980 D65 -2.58798 0.00000 0.00004 -0.00132 -0.00128 -2.58926 D66 1.67141 -0.00005 0.00002 -0.00145 -0.00143 1.66998 D67 2.33052 0.00002 0.00008 -0.00007 0.00001 2.33053 D68 -0.83929 0.00000 0.00006 -0.00088 -0.00082 -0.84011 D69 -1.90924 -0.00001 0.00008 -0.00042 -0.00034 -1.90959 D70 1.20414 -0.00003 0.00006 -0.00123 -0.00117 1.20296 D71 0.10132 0.00001 0.00008 -0.00043 -0.00035 0.10097 D72 -3.06849 -0.00001 0.00006 -0.00124 -0.00118 -3.06967 D73 1.54430 0.00002 0.00003 0.00296 0.00298 1.54729 D74 -0.52964 0.00001 0.00003 0.00314 0.00318 -0.52647 D75 -2.54588 0.00001 0.00005 0.00323 0.00328 -2.54260 D76 -0.53920 0.00002 0.00004 0.00283 0.00287 -0.53633 D77 -2.61315 0.00001 0.00005 0.00301 0.00306 -2.61009 D78 1.65380 0.00001 0.00007 0.00310 0.00317 1.65696 D79 -2.69763 0.00000 0.00004 0.00293 0.00297 -2.69466 D80 1.51161 -0.00001 0.00004 0.00312 0.00316 1.51477 D81 -0.50463 -0.00001 0.00006 0.00320 0.00327 -0.50136 D82 1.15164 -0.00004 0.00004 -0.00074 -0.00070 1.15093 D83 -0.92599 -0.00003 0.00006 -0.00073 -0.00067 -0.92666 D84 -2.95868 -0.00007 0.00005 -0.00065 -0.00060 -2.95928 D85 1.85728 -0.00003 -0.00022 0.00107 0.00085 1.85814 D86 -2.36175 -0.00005 -0.00023 0.00089 0.00066 -2.36109 D87 -0.29950 -0.00002 -0.00023 0.00080 0.00057 -0.29893 D88 -0.53707 0.00001 -0.00009 -0.00237 -0.00247 -0.53954 D89 1.45960 0.00001 -0.00007 -0.00236 -0.00242 1.45717 D90 -2.80092 0.00001 -0.00008 -0.00271 -0.00279 -2.80371 D91 1.51909 -0.00001 -0.00010 -0.00272 -0.00282 1.51627 D92 -2.76743 0.00000 -0.00007 -0.00271 -0.00278 -2.77021 D93 -0.74476 0.00000 -0.00008 -0.00306 -0.00314 -0.74791 D94 -2.74792 -0.00001 -0.00013 -0.00274 -0.00287 -2.75078 D95 -0.75125 0.00000 -0.00010 -0.00273 -0.00283 -0.75408 D96 1.27142 0.00000 -0.00011 -0.00308 -0.00319 1.26822 D97 -1.50762 -0.00003 0.00001 -0.00519 -0.00518 -1.51280 D98 0.67833 -0.00002 0.00000 -0.00496 -0.00496 0.67337 D99 2.73617 -0.00001 0.00001 -0.00496 -0.00496 2.73122 D100 -0.94623 -0.00003 0.00016 -0.00011 0.00005 -0.94618 D101 1.12312 -0.00002 0.00011 0.00008 0.00019 1.12332 D102 -3.06481 -0.00001 0.00013 0.00006 0.00019 -3.06462 D103 -2.95499 -0.00001 0.00015 0.00005 0.00021 -2.95479 D104 -0.88564 0.00000 0.00011 0.00024 0.00035 -0.88530 D105 1.20961 0.00001 0.00012 0.00022 0.00034 1.20995 D106 1.31104 -0.00001 0.00014 0.00021 0.00036 1.31139 D107 -2.90280 0.00000 0.00010 0.00040 0.00050 -2.90230 D108 -0.80754 0.00002 0.00011 0.00039 0.00049 -0.80705 D109 1.34901 0.00000 -0.00010 -0.00202 -0.00211 1.34690 D110 -0.86720 -0.00001 -0.00006 -0.00230 -0.00236 -0.86956 D111 -2.89243 -0.00001 -0.00010 -0.00233 -0.00243 -2.89487 D112 2.25013 0.00006 0.00005 0.00039 0.00045 2.25057 D113 -1.93058 0.00004 0.00009 0.00068 0.00077 -1.92981 D114 0.19105 0.00002 0.00014 0.00079 0.00093 0.19198 D115 -0.02079 -0.00003 0.00010 -0.00033 -0.00022 -0.02102 D116 -3.13326 -0.00001 0.00012 0.00051 0.00064 -3.13263 D117 -2.76745 -0.00002 0.00011 0.00177 0.00188 -2.76556 D118 1.41231 0.00000 0.00005 0.00121 0.00126 1.41357 D119 -0.68230 0.00001 0.00006 0.00146 0.00152 -0.68078 D120 1.42392 -0.00003 0.00013 0.00190 0.00202 1.42594 D121 -0.67951 -0.00001 0.00007 0.00134 0.00140 -0.67811 D122 -2.77412 0.00000 0.00008 0.00159 0.00166 -2.77245 D123 -0.73114 -0.00001 0.00009 0.00163 0.00172 -0.72942 D124 -2.83457 0.00001 0.00003 0.00108 0.00110 -2.83347 D125 1.35400 0.00001 0.00004 0.00133 0.00136 1.35537 D126 1.18541 -0.00001 -0.00013 -0.00102 -0.00116 1.18425 D127 -0.88286 -0.00001 -0.00012 -0.00096 -0.00108 -0.88394 D128 -2.92248 0.00005 -0.00012 -0.00062 -0.00073 -2.92322 D129 2.45482 0.00000 -0.00012 -0.00032 -0.00044 2.45438 D130 -0.74940 -0.00003 -0.00006 -0.00050 -0.00056 -0.74996 D131 -1.78171 0.00002 -0.00016 -0.00048 -0.00064 -1.78235 D132 1.29725 -0.00001 -0.00010 -0.00066 -0.00075 1.29650 D133 0.29274 -0.00002 -0.00018 -0.00088 -0.00106 0.29169 D134 -2.91148 -0.00005 -0.00012 -0.00106 -0.00117 -2.91265 D135 1.44665 0.00000 -0.00004 -0.00129 -0.00134 1.44531 D136 -0.60412 0.00001 -0.00003 -0.00125 -0.00128 -0.60540 D137 -2.73884 0.00001 -0.00001 -0.00154 -0.00155 -2.74039 D138 -0.60387 -0.00003 -0.00005 -0.00146 -0.00150 -0.60538 D139 -2.65464 -0.00003 -0.00003 -0.00142 -0.00145 -2.65609 D140 1.49382 -0.00003 -0.00001 -0.00170 -0.00171 1.49211 D141 -2.73795 0.00001 -0.00007 -0.00124 -0.00131 -2.73926 D142 1.49447 0.00002 -0.00005 -0.00120 -0.00125 1.49321 D143 -0.64026 0.00002 -0.00003 -0.00149 -0.00152 -0.64178 D144 -0.48764 0.00002 0.00012 0.00108 0.00119 -0.48645 D145 -2.59886 0.00002 0.00013 0.00118 0.00131 -2.59755 D146 1.59238 0.00002 0.00015 0.00098 0.00113 1.59351 D147 -2.68129 -0.00002 0.00011 -0.00031 -0.00020 -2.68149 D148 -0.58172 -0.00003 0.00008 -0.00044 -0.00036 -0.58208 D149 1.44762 -0.00002 0.00008 -0.00013 -0.00006 1.44757 D150 1.02250 0.00000 0.00000 0.00191 0.00191 1.02441 D151 3.08327 0.00000 0.00002 0.00206 0.00208 3.08535 D152 -1.11720 0.00000 0.00000 0.00227 0.00228 -1.11492 D153 3.06295 -0.00001 -0.00002 0.00169 0.00167 3.06462 D154 -1.15946 -0.00001 0.00000 0.00184 0.00184 -1.15762 D155 0.92325 -0.00001 -0.00002 0.00205 0.00204 0.92529 D156 -1.12061 0.00003 -0.00003 0.00226 0.00223 -1.11839 D157 0.94015 0.00003 -0.00001 0.00241 0.00239 0.94255 D158 3.02287 0.00003 -0.00003 0.00262 0.00259 3.02546 D159 0.84808 0.00000 0.00026 0.00200 0.00225 0.85033 D160 2.96521 -0.00001 0.00028 0.00145 0.00173 2.96694 D161 -1.24922 0.00002 0.00027 0.00195 0.00222 -1.24700 D162 -2.45974 -0.00004 -0.00003 -0.00227 -0.00230 -2.46204 D163 -0.37575 0.00001 -0.00002 -0.00181 -0.00182 -0.37757 D164 1.69785 0.00000 -0.00007 -0.00227 -0.00233 1.69552 D165 1.76630 -0.00003 -0.00005 -0.00238 -0.00243 1.76387 D166 -2.43290 0.00002 -0.00004 -0.00192 -0.00196 -2.43486 D167 -0.35930 0.00001 -0.00008 -0.00238 -0.00247 -0.36176 D168 -0.39278 -0.00004 -0.00004 -0.00287 -0.00292 -0.39570 D169 1.69121 0.00000 -0.00003 -0.00241 -0.00244 1.68876 D170 -2.51838 -0.00001 -0.00008 -0.00288 -0.00295 -2.52133 D171 3.09634 0.00000 0.00001 -0.00123 -0.00122 3.09513 D172 0.97990 0.00000 0.00001 -0.00049 -0.00048 0.97942 D173 -1.14678 -0.00001 0.00001 -0.00102 -0.00102 -1.14780 D174 2.74380 0.00001 -0.00013 0.00049 0.00036 2.74417 D175 -1.48494 0.00001 -0.00012 0.00027 0.00015 -1.48479 D176 0.66392 -0.00001 -0.00011 0.00048 0.00038 0.66429 D177 3.10879 -0.00001 0.00000 -0.00013 -0.00013 3.10866 D178 0.03019 0.00002 -0.00006 0.00004 -0.00002 0.03017 D179 3.13344 0.00001 0.00004 0.00115 0.00119 3.13463 D180 -1.06038 0.00001 0.00004 0.00120 0.00124 -1.05914 D181 1.04802 0.00000 0.00005 0.00122 0.00127 1.04929 D182 -2.55881 -0.00003 -0.00007 -0.00141 -0.00147 -2.56028 D183 1.60638 0.00002 -0.00007 -0.00104 -0.00110 1.60528 D184 -0.49337 0.00000 -0.00008 -0.00133 -0.00142 -0.49478 D185 1.68795 -0.00004 -0.00005 -0.00165 -0.00170 1.68625 D186 -0.43005 0.00000 -0.00005 -0.00128 -0.00133 -0.43138 D187 -2.52979 -0.00001 -0.00006 -0.00158 -0.00164 -2.53144 D188 -0.51306 -0.00006 -0.00004 -0.00136 -0.00140 -0.51446 D189 -2.63106 -0.00001 -0.00004 -0.00099 -0.00103 -2.63209 D190 1.55238 -0.00003 -0.00006 -0.00129 -0.00134 1.55104 D191 -0.68719 -0.00001 0.00009 0.00122 0.00131 -0.68589 D192 -2.74572 -0.00003 0.00009 0.00095 0.00105 -2.74467 D193 1.48732 -0.00006 0.00007 0.00054 0.00061 1.48793 D194 -1.41452 0.00001 0.00017 0.00185 0.00202 -1.41251 D195 1.69766 0.00001 0.00008 0.00178 0.00186 1.69952 D196 0.63018 0.00000 0.00018 0.00184 0.00202 0.63220 D197 -2.54082 0.00000 0.00009 0.00178 0.00186 -2.53896 D198 2.65667 0.00003 0.00017 0.00219 0.00236 2.65903 D199 -0.51434 0.00002 0.00008 0.00213 0.00221 -0.51213 D200 1.72247 0.00000 -0.00006 -0.00135 -0.00140 1.72107 D201 -0.37955 0.00001 -0.00005 -0.00117 -0.00122 -0.38077 D202 -2.45974 0.00000 -0.00005 -0.00140 -0.00146 -2.46120 D203 -0.35631 0.00000 -0.00007 -0.00130 -0.00137 -0.35768 D204 -2.45833 0.00001 -0.00007 -0.00112 -0.00119 -2.45952 D205 1.74466 0.00000 -0.00007 -0.00135 -0.00143 1.74324 D206 -2.45228 -0.00002 -0.00009 -0.00174 -0.00183 -2.45412 D207 1.72888 -0.00001 -0.00009 -0.00156 -0.00165 1.72723 D208 -0.35131 -0.00002 -0.00009 -0.00180 -0.00189 -0.35320 D209 1.12015 0.00000 -0.00003 0.00014 0.00011 1.12026 D210 -0.98773 0.00000 -0.00004 0.00020 0.00016 -0.98756 D211 -3.02662 0.00002 -0.00003 0.00050 0.00047 -3.02615 D212 0.58196 0.00004 0.00017 0.00102 0.00119 0.58315 D213 2.71838 0.00002 0.00014 0.00081 0.00095 2.71933 D214 -1.52500 0.00001 0.00015 0.00073 0.00087 -1.52412 D215 -0.70392 0.00001 0.00011 0.00124 0.00135 -0.70257 D216 1.30303 0.00000 0.00014 0.00139 0.00153 1.30455 D217 -2.97905 0.00000 0.00011 0.00133 0.00144 -2.97761 D218 1.39305 0.00000 0.00010 0.00113 0.00123 1.39428 D219 -2.88319 0.00000 0.00013 0.00129 0.00141 -2.88178 D220 -0.88208 0.00000 0.00010 0.00122 0.00132 -0.88076 D221 -2.79420 0.00000 0.00011 0.00111 0.00122 -2.79297 D222 -0.78725 0.00000 0.00014 0.00127 0.00140 -0.78585 D223 1.21386 0.00000 0.00011 0.00120 0.00131 1.21517 D224 -2.81757 -0.00001 -0.00030 -0.00215 -0.00244 -2.82001 D225 -0.69710 -0.00002 -0.00028 -0.00206 -0.00234 -0.69943 D226 1.39490 -0.00002 -0.00028 -0.00227 -0.00255 1.39235 D227 -0.94228 -0.00001 -0.00005 0.00046 0.00041 -0.94187 D228 1.11538 -0.00001 -0.00006 0.00005 -0.00001 1.11537 D229 -3.07366 0.00000 -0.00006 0.00026 0.00020 -3.07346 D230 -2.95337 0.00000 -0.00006 0.00035 0.00029 -2.95307 D231 -0.89571 -0.00001 -0.00007 -0.00006 -0.00013 -0.89584 D232 1.19844 0.00001 -0.00007 0.00016 0.00009 1.19852 D233 1.29212 -0.00003 -0.00004 0.00023 0.00019 1.29231 D234 -2.93340 -0.00003 -0.00006 -0.00018 -0.00023 -2.93363 D235 -0.83926 -0.00001 -0.00005 0.00004 -0.00002 -0.83928 D236 1.16450 0.00000 0.00003 0.00026 0.00029 1.16479 D237 -1.05694 0.00001 0.00001 0.00042 0.00043 -1.05651 D238 -3.10362 -0.00001 0.00001 0.00023 0.00024 -3.10338 D239 3.09019 0.00001 -0.00007 0.00013 0.00007 3.09026 D240 -0.02257 0.00001 0.00002 0.00020 0.00022 -0.02235 D241 1.04419 0.00000 -0.00004 -0.00038 -0.00042 1.04377 D242 3.13374 0.00000 -0.00003 -0.00033 -0.00036 3.13339 D243 -1.06139 -0.00001 -0.00003 -0.00036 -0.00039 -1.06178 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.029665 0.001800 NO RMS Displacement 0.005928 0.001200 NO Predicted change in Energy=-1.564262D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 07:01:55 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.384437 -0.184911 -0.769449 2 6 0 5.553067 0.757320 0.435842 3 6 0 5.799458 2.067150 -0.305904 4 6 0 7.331376 2.273244 -0.392853 5 6 0 8.018702 0.996461 -0.790406 6 1 0 5.350370 2.882041 0.270432 7 1 0 7.514704 3.038099 -1.162051 8 1 0 9.059978 1.016783 -1.089279 9 1 0 6.093338 0.760048 1.391191 10 8 0 6.076356 -0.334041 -0.373681 11 8 0 4.204696 0.515696 0.592825 12 8 0 5.189063 2.080231 -1.582199 13 1 0 5.344028 1.213616 -1.992783 14 8 0 7.877791 2.669964 0.866875 15 1 0 7.580749 3.577282 1.047397 16 6 0 8.049685 -1.452641 -1.200194 17 8 0 7.231293 -2.511712 -1.057355 18 8 0 9.184211 -1.510815 -1.623404 19 6 0 7.790117 -3.783085 -1.436632 20 1 0 8.064782 -3.776538 -2.494452 21 1 0 8.677292 -4.000513 -0.836929 22 1 0 7.003227 -4.511317 -1.243361 23 6 0 2.600215 0.199236 2.371284 24 6 0 1.434938 -0.268301 0.321232 25 6 0 2.304373 -1.511786 -0.046938 26 6 0 3.396723 -1.747609 1.023615 27 6 0 3.811290 -0.399567 1.630890 28 1 0 2.547161 -0.264333 3.363121 29 1 0 2.784996 -1.300997 -1.006354 30 1 0 2.929968 -2.318325 1.841308 31 1 0 4.637760 -0.533950 2.334522 32 1 0 1.906722 0.623715 -0.106702 33 8 0 1.355610 -0.117603 1.742302 34 8 0 0.152505 -0.340442 -0.237854 35 8 0 1.533610 -2.688534 -0.268351 36 1 0 1.388314 -3.136509 0.580189 37 8 0 4.465411 -2.544584 0.582036 38 1 0 5.056689 -2.011788 0.017089 39 6 0 2.800068 1.708813 2.604217 40 8 0 1.776730 2.507417 2.315733 41 8 0 3.845141 2.116749 3.061161 42 6 0 -2.067835 0.445124 0.270393 43 6 0 -3.611256 -1.015525 -0.821076 44 6 0 -3.090241 -2.046927 0.206815 45 6 0 -1.561139 -2.051809 0.208657 46 6 0 -1.001413 -0.627264 0.558701 47 1 0 -2.758094 0.461278 1.124516 48 1 0 -3.437620 -3.037623 -0.119179 49 1 0 -1.227694 -2.752940 0.990761 50 1 0 -0.752159 -0.576176 1.616851 51 1 0 -3.623469 -1.441398 -1.828154 52 8 0 -2.786978 0.138098 -0.923144 53 8 0 -4.913687 -0.679718 -0.404536 54 8 0 -3.528221 -1.761512 1.524641 55 1 0 -4.488319 -1.602213 1.480740 56 8 0 -1.177974 -2.488990 -1.070654 57 1 0 -0.200798 -2.452298 -1.087976 58 6 0 -1.467829 1.838481 0.174833 59 8 0 -2.015099 2.580121 -0.790430 60 8 0 -0.624264 2.253389 0.946588 61 6 0 -1.518200 3.931095 -0.906538 62 1 0 -2.070386 4.366343 -1.738441 63 1 0 -1.703530 4.482115 0.018088 64 1 0 -0.446112 3.919781 -1.114086 65 6 0 -7.284145 -0.484586 -0.823532 66 6 0 -6.945007 1.452579 0.581851 67 6 0 -5.861276 2.064788 -0.349209 68 6 0 -5.747638 1.278186 -1.663608 69 6 0 -5.856096 -0.224486 -1.390229 70 1 0 -7.940804 -0.725805 -1.665079 71 1 0 -4.893907 2.042801 0.171441 72 1 0 -6.622806 1.545483 -2.267192 73 1 0 -5.706805 -0.796929 -2.313781 74 1 0 -6.489198 0.808685 1.337649 75 8 0 -7.855387 0.647857 -0.205592 76 8 0 -7.676046 2.420510 1.232035 77 1 0 -7.741240 3.175650 0.618817 78 8 0 -6.222166 3.413836 -0.633729 79 1 0 -5.717638 3.669172 -1.424159 80 8 0 -4.627869 1.690253 -2.423045 81 1 0 -3.818082 1.437597 -1.934231 82 6 0 -7.247049 -1.700163 0.111926 83 8 0 -7.287414 -2.837820 -0.610941 84 8 0 -7.161104 -1.663300 1.318853 85 1 0 1.001671 2.016851 1.960691 86 6 0 -7.191896 -4.057776 0.147642 87 1 0 -8.014705 -4.126157 0.863204 88 1 0 -7.249110 -4.862845 -0.584849 89 1 0 -6.243374 -4.097092 0.690365 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1243790 0.0232673 0.0213814 Leave Link 202 at Thu Mar 27 07:01:55 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7760.9505892118 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 07:01:55 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 716 716 716 728 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 07:01:57 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 07:01:57 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= -0.000032 0.000199 0.000151 Rot= 1.000000 0.000011 -0.000002 -0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.87772063273 Leave Link 401 at Thu Mar 27 07:02:03 2014, MaxMem= 1048576000 cpu: 43.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.98179892463 DIIS: error= 1.25D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98179892463 IErMin= 1 ErrMin= 1.25D-04 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-05 BMatP= 6.31D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.409 Goal= None Shift= 0.000 RMSDP=2.83D-05 MaxDP=9.73D-04 OVMax= 1.03D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.83D-05 CP: 1.00D+00 E= -2856.98187702595 Delta-E= -0.000078101315 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.98187702595 IErMin= 2 ErrMin= 1.30D-05 ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-07 BMatP= 6.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-01 0.105D+01 Coeff: -0.529D-01 0.105D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.79D-06 MaxDP=1.90D-04 DE=-7.81D-05 OVMax= 2.14D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.98176990142 Delta-E= 0.000107124531 Rises=F Damp=F DIIS: error= 7.16D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98176990142 IErMin= 1 ErrMin= 7.16D-05 ErrMax= 7.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-06 BMatP= 9.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.79D-06 MaxDP=1.90D-04 DE= 1.07D-04 OVMax= 5.05D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.45D-05 CP: 1.00D+00 E= -2856.98177354849 Delta-E= -0.000003647074 Rises=F Damp=F DIIS: error= 5.48D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.98177354849 IErMin= 2 ErrMin= 5.48D-05 ErrMax= 5.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-06 BMatP= 9.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D+00 0.584D+00 Coeff: 0.416D+00 0.584D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.95D-06 MaxDP=4.03D-04 DE=-3.65D-06 OVMax= 6.36D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.93D-06 CP: 1.00D+00 9.84D-01 E= -2856.98177517720 Delta-E= -0.000001628716 Rises=F Damp=F DIIS: error= 5.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.98177517720 IErMin= 3 ErrMin= 5.09D-05 ErrMax= 5.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-06 BMatP= 5.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-01 0.434D+00 0.550D+00 Coeff: 0.153D-01 0.434D+00 0.550D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=2.50D-04 DE=-1.63D-06 OVMax= 3.65D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.13D-07 CP: 1.00D+00 9.99D-01 5.63D-01 E= -2856.98177758689 Delta-E= -0.000002409681 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.98177758689 IErMin= 4 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-07 BMatP= 3.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-02 0.270D+00 0.370D+00 0.365D+00 Coeff: -0.495D-02 0.270D+00 0.370D+00 0.365D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.12D-07 MaxDP=5.07D-05 DE=-2.41D-06 OVMax= 6.49D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 1.00D+00 5.77D-01 3.99D-01 E= -2856.98177778138 Delta-E= -0.000000194492 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.98177778138 IErMin= 5 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 2.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-02 0.119D+00 0.165D+00 0.173D+00 0.546D+00 Coeff: -0.260D-02 0.119D+00 0.165D+00 0.173D+00 0.546D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.67D-08 MaxDP=6.88D-06 DE=-1.94D-07 OVMax= 1.01D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.92D-08 CP: 1.00D+00 1.00D+00 5.77D-01 4.05D-01 8.06D-01 E= -2856.98177778215 Delta-E= -0.000000000771 Rises=F Damp=F DIIS: error= 6.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.98177778215 IErMin= 6 ErrMin= 6.82D-07 ErrMax= 6.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-10 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.866D-03 0.343D-01 0.476D-01 0.529D-01 0.331D+00 0.535D+00 Coeff: -0.866D-03 0.343D-01 0.476D-01 0.529D-01 0.331D+00 0.535D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=3.87D-06 DE=-7.71D-10 OVMax= 5.78D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.63D-08 CP: 1.00D+00 1.00D+00 5.77D-01 4.05D-01 8.47D-01 CP: 7.23D-01 E= -2856.98177778189 Delta-E= 0.000000000262 Rises=F Damp=F DIIS: error= 2.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.98177778215 IErMin= 7 ErrMin= 2.91D-07 ErrMax= 2.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-11 BMatP= 2.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-03 0.415D-02 0.594D-02 0.824D-02 0.132D+00 0.344D+00 Coeff-Com: 0.506D+00 Coeff: -0.167D-03 0.415D-02 0.594D-02 0.824D-02 0.132D+00 0.344D+00 Coeff: 0.506D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=8.87D-09 MaxDP=1.32D-06 DE= 2.62D-10 OVMax= 2.06D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.33D-09 CP: 1.00D+00 1.00D+00 5.77D-01 4.06D-01 8.59D-01 CP: 7.59D-01 5.97D-01 E= -2856.98177778217 Delta-E= -0.000000000280 Rises=F Damp=F DIIS: error= 6.21D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.98177778217 IErMin= 8 ErrMin= 6.21D-08 ErrMax= 6.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-12 BMatP= 5.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-04-0.191D-02-0.256D-02-0.187D-02 0.327D-01 0.126D+00 Coeff-Com: 0.284D+00 0.563D+00 Coeff: 0.114D-04-0.191D-02-0.256D-02-0.187D-02 0.327D-01 0.126D+00 Coeff: 0.284D+00 0.563D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.69D-09 MaxDP=2.25D-07 DE=-2.80D-10 OVMax= 4.53D-07 SCF Done: E(RB3LYP) = -2856.98177778 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0086 KE= 2.832513104814D+03 PE=-2.221469858166D+04 EE= 8.764253109853D+03 Leave Link 502 at Thu Mar 27 07:04:54 2014, MaxMem= 1048576000 cpu: 1366.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 07:04:55 2014, MaxMem= 1048576000 cpu: 4.3 (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 Thu Mar 27 07:04:55 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 07:05:49 2014, MaxMem= 1048576000 cpu: 432.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.84910397D-01-1.19184646D+00-1.12116915D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013430 -0.000018675 0.000005402 2 6 -0.000007808 -0.000057387 -0.000018306 3 6 0.000022125 -0.000003988 0.000031796 4 6 0.000030656 0.000005050 0.000072846 5 6 -0.000019033 0.000029800 -0.000020887 6 1 -0.000007557 0.000020443 -0.000002177 7 1 0.000009569 0.000004727 -0.000014080 8 1 0.000018327 -0.000002666 -0.000004668 9 1 0.000009051 0.000024432 0.000012416 10 8 -0.000015053 -0.000000107 -0.000020490 11 8 -0.000039411 -0.000006055 -0.000006034 12 8 -0.000009335 0.000012638 -0.000042774 13 1 -0.000004888 0.000008098 0.000015489 14 8 -0.000030260 0.000002281 -0.000050357 15 1 0.000004029 -0.000006625 -0.000001265 16 6 -0.000011779 -0.000003500 0.000085905 17 8 -0.000013208 -0.000001778 -0.000028258 18 8 0.000025207 -0.000004014 -0.000037179 19 6 0.000004717 0.000013415 0.000004920 20 1 0.000004544 0.000000327 -0.000019263 21 1 0.000014379 -0.000001515 0.000012248 22 1 -0.000017846 -0.000014503 0.000005514 23 6 0.000028625 -0.000062184 -0.000019427 24 6 -0.000004468 -0.000007028 0.000089407 25 6 0.000020525 -0.000152454 0.000016787 26 6 -0.000000143 0.000004512 -0.000042606 27 6 -0.000021721 0.000008211 -0.000038146 28 1 -0.000005601 0.000014459 0.000044700 29 1 0.000028787 0.000035089 -0.000024765 30 1 -0.000016861 0.000011884 0.000020865 31 1 0.000023971 -0.000020082 0.000010193 32 1 0.000022207 0.000022885 -0.000019470 33 8 0.000027093 0.000038579 -0.000027946 34 8 -0.000016289 -0.000012181 -0.000076951 35 8 -0.000079047 0.000048327 0.000040491 36 1 0.000043641 -0.000008098 -0.000012683 37 8 0.000004436 0.000026440 -0.000001429 38 1 -0.000004121 0.000004837 0.000030245 39 6 -0.000053025 -0.000023844 0.000006494 40 8 -0.000029788 0.000022628 -0.000012818 41 8 0.000033166 0.000018054 -0.000006817 42 6 -0.000084366 0.000016382 -0.000085444 43 6 0.000069642 0.000009803 -0.000012281 44 6 -0.000039297 0.000027200 -0.000029026 45 6 0.000036843 0.000106477 0.000058763 46 6 -0.000042582 -0.000062494 0.000017519 47 1 0.000008579 0.000023318 0.000017903 48 1 -0.000014560 -0.000009711 0.000001565 49 1 0.000020685 -0.000008780 -0.000008492 50 1 -0.000011939 -0.000015662 0.000009197 51 1 0.000005468 -0.000024537 -0.000008119 52 8 -0.000013739 0.000007403 0.000073943 53 8 0.000051546 -0.000001433 0.000105263 54 8 -0.000039600 -0.000011827 0.000007427 55 1 -0.000013430 -0.000000823 0.000006737 56 8 0.000109923 -0.000023721 -0.000021816 57 1 0.000042829 0.000008410 -0.000034194 58 6 -0.000034869 -0.000026588 -0.000077051 59 8 -0.000020742 0.000010585 -0.000030066 60 8 0.000086995 0.000002458 0.000128005 61 6 -0.000017803 -0.000018907 -0.000010461 62 1 -0.000015109 0.000006683 -0.000014000 63 1 0.000007588 0.000014865 0.000011425 64 1 0.000021515 0.000004972 0.000000996 65 6 -0.000053668 0.000115040 0.000034800 66 6 -0.000036233 -0.000099519 -0.000046825 67 6 -0.000007409 0.000014927 0.000000710 68 6 0.000022126 -0.000100678 0.000012198 69 6 -0.000043523 0.000053299 -0.000082280 70 1 -0.000015508 -0.000018300 -0.000003208 71 1 0.000020523 0.000002297 0.000004181 72 1 -0.000026298 0.000007597 -0.000011631 73 1 0.000004400 -0.000020903 -0.000005663 74 1 0.000029671 -0.000012740 0.000004334 75 8 0.000068844 0.000029442 -0.000057535 76 8 0.000024829 0.000061050 0.000025880 77 1 -0.000040797 0.000009265 -0.000021737 78 8 -0.000023379 -0.000001068 0.000004733 79 1 -0.000005008 -0.000000466 0.000035546 80 8 0.000020731 0.000014067 -0.000012816 81 1 0.000000113 0.000007409 0.000015478 82 6 0.000010876 0.000044552 0.000091079 83 8 0.000012210 -0.000061613 -0.000026467 84 8 -0.000013890 -0.000048417 -0.000015517 85 1 -0.000013222 0.000002835 -0.000014888 86 6 -0.000006916 0.000025095 -0.000005951 87 1 -0.000016377 -0.000000417 0.000015394 88 1 -0.000001362 -0.000019100 -0.000014915 89 1 0.000021306 -0.000008158 0.000010385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152454 RMS 0.000035295 Leave Link 716 at Thu Mar 27 07:05:49 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000169743 RMS 0.000029358 Search for a local minimum. Step number 25 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29358D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 DE= -9.75D-07 DEPred=-1.56D-06 R= 6.23D-01 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 9.7488D-01 7.3801D-02 Trust test= 6.23D-01 RLast= 2.46D-02 DXMaxT set to 5.80D-01 ITU= 1 1 0 1 0 1 1 0 1 0 1 0 -1 1 1 1 1 0 -1 1 ITU= 0 0 -1 1 0 Eigenvalues --- 0.00121 0.00192 0.00307 0.00405 0.00457 Eigenvalues --- 0.00558 0.00580 0.00602 0.00726 0.00812 Eigenvalues --- 0.00865 0.00988 0.01048 0.01072 0.01093 Eigenvalues --- 0.01217 0.01278 0.01282 0.01303 0.01381 Eigenvalues --- 0.01406 0.01432 0.01466 0.01506 0.01527 Eigenvalues --- 0.01539 0.01560 0.01601 0.01621 0.01749 Eigenvalues --- 0.01867 0.02001 0.02026 0.02124 0.02157 Eigenvalues --- 0.02168 0.02234 0.02273 0.02387 0.02971 Eigenvalues --- 0.03073 0.03162 0.03448 0.03542 0.03681 Eigenvalues --- 0.03789 0.04136 0.04145 0.04291 0.04347 Eigenvalues --- 0.04436 0.04543 0.04629 0.04676 0.04695 Eigenvalues --- 0.04788 0.04835 0.04940 0.04986 0.05007 Eigenvalues --- 0.05111 0.05177 0.05319 0.05385 0.05438 Eigenvalues --- 0.05495 0.05575 0.05726 0.05766 0.05809 Eigenvalues --- 0.05877 0.05993 0.06048 0.06197 0.06385 Eigenvalues --- 0.06427 0.06495 0.06663 0.06707 0.06720 Eigenvalues --- 0.06837 0.07003 0.07009 0.07090 0.07138 Eigenvalues --- 0.07384 0.07560 0.07709 0.07861 0.07879 Eigenvalues --- 0.07952 0.08406 0.08634 0.09072 0.09400 Eigenvalues --- 0.09609 0.09810 0.10242 0.10257 0.10272 Eigenvalues --- 0.10428 0.10671 0.10703 0.10721 0.11507 Eigenvalues --- 0.11616 0.11851 0.12055 0.12770 0.13286 Eigenvalues --- 0.13513 0.14694 0.15848 0.15898 0.15921 Eigenvalues --- 0.15966 0.15986 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16008 0.16011 0.16031 Eigenvalues --- 0.16036 0.16051 0.16110 0.16137 0.16206 Eigenvalues --- 0.16305 0.16583 0.16718 0.16805 0.17059 Eigenvalues --- 0.17464 0.17787 0.18245 0.18578 0.18788 Eigenvalues --- 0.19452 0.19663 0.19942 0.20095 0.20215 Eigenvalues --- 0.20618 0.20706 0.21078 0.21534 0.21961 Eigenvalues --- 0.22140 0.22885 0.23478 0.23913 0.24871 Eigenvalues --- 0.24955 0.24994 0.24998 0.25015 0.25042 Eigenvalues --- 0.25131 0.25269 0.25351 0.25682 0.26065 Eigenvalues --- 0.26287 0.26726 0.26772 0.27057 0.27398 Eigenvalues --- 0.27459 0.27769 0.27865 0.27877 0.28234 Eigenvalues --- 0.28381 0.28482 0.29323 0.29679 0.30125 Eigenvalues --- 0.30465 0.30498 0.30561 0.30605 0.30631 Eigenvalues --- 0.30641 0.30682 0.30727 0.30789 0.30875 Eigenvalues --- 0.30922 0.31058 0.31114 0.31162 0.31191 Eigenvalues --- 0.31246 0.31438 0.31509 0.31603 0.31764 Eigenvalues --- 0.31784 0.31799 0.31868 0.31918 0.31930 Eigenvalues --- 0.31938 0.31942 0.32237 0.32754 0.33475 Eigenvalues --- 0.34676 0.35781 0.36416 0.37278 0.37473 Eigenvalues --- 0.38059 0.38745 0.39133 0.39603 0.40501 Eigenvalues --- 0.40857 0.41007 0.41046 0.41304 0.41477 Eigenvalues --- 0.42183 0.42366 0.42717 0.42803 0.42995 Eigenvalues --- 0.43578 0.43941 0.44080 0.44452 0.44773 Eigenvalues --- 0.45093 0.46580 0.47732 0.50836 0.51695 Eigenvalues --- 0.52128 0.52451 0.52803 0.53141 0.53290 Eigenvalues --- 0.53468 0.53548 0.53632 0.54076 0.54131 Eigenvalues --- 0.54173 0.54190 0.55155 0.56244 0.61942 Eigenvalues --- 0.64825 0.88347 0.89655 0.89976 0.91195 Eigenvalues --- 1.07895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-7.97857844D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.32D-05 SmlDif= 1.00D-05 RMS Error= 0.7123154198D-04 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.71035 0.50687 -0.10764 -0.13191 0.02233 Iteration 1 RMS(Cart)= 0.00490567 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000720 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 ITry= 1 IFail=0 DXMaxC= 2.25D-02 DCOld= 1.00D+10 DXMaxT= 5.80D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53419 0.00003 -0.00001 0.00002 0.00001 2.53420 R2 2.59791 -0.00001 0.00000 -0.00004 -0.00004 2.59787 R3 2.82527 0.00001 0.00000 0.00003 0.00002 2.82530 R4 2.88240 0.00003 0.00000 0.00003 0.00002 2.88243 R5 2.07405 0.00002 -0.00001 0.00001 0.00000 2.07405 R6 2.75163 0.00000 0.00000 -0.00003 -0.00003 2.75161 R7 2.60558 -0.00001 0.00003 -0.00007 -0.00004 2.60554 R8 2.92560 0.00001 0.00000 -0.00008 -0.00008 2.92553 R9 2.06827 0.00002 0.00000 -0.00003 -0.00003 2.06824 R10 2.67360 0.00003 -0.00003 0.00007 0.00004 2.67364 R11 2.84128 0.00000 0.00000 -0.00006 -0.00006 2.84123 R12 2.07894 0.00001 0.00001 0.00000 0.00000 2.07894 R13 2.70097 -0.00006 0.00002 0.00006 0.00008 2.70105 R14 2.04754 0.00002 -0.00001 0.00000 -0.00001 2.04753 R15 2.71888 0.00000 -0.00002 -0.00002 -0.00004 2.71883 R16 1.83568 -0.00001 0.00000 -0.00001 -0.00001 1.83567 R17 1.83610 -0.00001 0.00000 0.00000 0.00000 1.83610 R18 2.54363 0.00001 0.00000 0.00001 0.00002 2.54365 R19 2.29089 0.00004 0.00000 -0.00002 -0.00002 2.29087 R20 2.72050 0.00001 -0.00001 0.00000 -0.00001 2.72049 R21 2.06531 0.00002 -0.00001 0.00000 0.00000 2.06531 R22 2.06491 0.00002 0.00000 -0.00001 -0.00001 2.06490 R23 2.05874 0.00002 -0.00001 0.00000 -0.00001 2.05873 R24 2.91131 0.00000 0.00004 -0.00007 -0.00003 2.91129 R25 2.07134 0.00004 -0.00002 0.00003 0.00000 2.07134 R26 2.70240 -0.00007 -0.00001 -0.00009 -0.00011 2.70230 R27 2.91105 0.00000 0.00003 -0.00011 -0.00008 2.91097 R28 2.95047 0.00003 -0.00012 0.00030 0.00018 2.95065 R29 2.07130 0.00004 0.00002 -0.00001 0.00001 2.07131 R30 2.70465 -0.00006 0.00003 -0.00006 -0.00003 2.70462 R31 2.64725 -0.00004 -0.00001 -0.00006 -0.00007 2.64718 R32 2.92445 -0.00005 0.00005 -0.00023 -0.00017 2.92428 R33 2.06656 0.00004 -0.00002 0.00002 0.00001 2.06657 R34 2.69101 -0.00002 0.00004 -0.00012 -0.00008 2.69093 R35 2.90174 -0.00004 -0.00005 0.00015 0.00010 2.90184 R36 2.08059 0.00002 0.00000 -0.00005 -0.00005 2.08054 R37 2.65387 -0.00003 0.00001 0.00001 0.00002 2.65390 R38 2.06682 0.00003 0.00000 -0.00001 -0.00001 2.06681 R39 2.70455 -0.00002 0.00002 -0.00002 0.00000 2.70455 R40 1.83392 -0.00001 0.00001 -0.00003 -0.00003 1.83390 R41 1.84444 -0.00002 0.00001 -0.00004 -0.00003 1.84441 R42 2.51285 0.00005 0.00001 0.00012 0.00013 2.51297 R43 2.28913 0.00003 0.00000 -0.00008 -0.00008 2.28906 R44 1.85870 0.00001 0.00000 -0.00002 -0.00003 1.85867 R45 2.90944 0.00002 -0.00007 0.00013 0.00006 2.90950 R46 2.07547 0.00001 -0.00002 0.00003 0.00001 2.07548 R47 2.69640 -0.00008 0.00004 -0.00018 -0.00014 2.69626 R48 2.87250 0.00001 -0.00001 0.00001 0.00000 2.87250 R49 2.92255 -0.00002 0.00009 -0.00015 -0.00006 2.92249 R50 2.06640 0.00002 -0.00001 0.00000 -0.00001 2.06639 R51 2.68627 -0.00002 0.00005 -0.00009 -0.00004 2.68623 R52 2.66082 0.00002 0.00000 -0.00005 -0.00004 2.66078 R53 2.88960 0.00010 0.00001 0.00008 0.00009 2.88969 R54 2.07734 0.00001 0.00001 -0.00004 -0.00003 2.07731 R55 2.67912 0.00003 -0.00001 0.00001 0.00000 2.67911 R56 2.96702 -0.00013 0.00006 -0.00043 -0.00037 2.96665 R57 2.08252 0.00001 0.00000 -0.00002 -0.00002 2.08251 R58 2.65544 0.00010 -0.00002 0.00012 0.00010 2.65554 R59 2.05661 0.00001 -0.00002 0.00001 -0.00001 2.05660 R60 2.71685 0.00007 -0.00005 -0.00002 -0.00007 2.71677 R61 1.84100 0.00001 0.00001 -0.00004 -0.00003 1.84097 R62 1.84819 0.00004 -0.00002 0.00006 0.00004 1.84823 R63 2.52211 0.00005 -0.00001 0.00006 0.00005 2.52216 R64 2.29845 0.00014 0.00000 -0.00001 -0.00001 2.29844 R65 2.72902 0.00001 0.00001 -0.00007 -0.00006 2.72896 R66 2.05834 0.00002 0.00000 0.00000 0.00000 2.05834 R67 2.06396 0.00002 0.00000 -0.00001 -0.00001 2.06395 R68 2.06368 0.00002 -0.00001 0.00002 0.00001 2.06369 R69 2.94465 0.00004 -0.00001 0.00000 -0.00001 2.94465 R70 2.06801 0.00002 0.00000 0.00000 -0.00001 2.06800 R71 2.66618 -0.00005 0.00007 -0.00013 -0.00006 2.66613 R72 2.89941 0.00008 -0.00004 0.00004 0.00000 2.89941 R73 2.93738 -0.00004 -0.00010 0.00004 -0.00006 2.93732 R74 2.06456 0.00002 -0.00001 0.00001 0.00000 2.06455 R75 2.73615 -0.00005 0.00004 -0.00026 -0.00023 2.73592 R76 2.60072 0.00006 -0.00001 0.00007 0.00007 2.60079 R77 2.90262 0.00002 0.00002 0.00004 0.00006 2.90268 R78 2.07643 0.00002 -0.00002 0.00004 0.00002 2.07645 R79 2.69319 0.00000 -0.00001 -0.00003 -0.00004 2.69315 R80 2.89352 -0.00003 0.00007 -0.00007 0.00000 2.89351 R81 2.07154 0.00003 -0.00001 -0.00001 -0.00002 2.07152 R82 2.67276 0.00002 -0.00002 0.00012 0.00010 2.67286 R83 2.07262 0.00002 0.00000 -0.00002 -0.00002 2.07259 R84 1.84238 0.00002 -0.00001 -0.00002 -0.00003 1.84235 R85 1.83656 -0.00003 0.00000 -0.00001 -0.00001 1.83655 R86 1.85013 0.00001 -0.00001 0.00000 -0.00001 1.85012 R87 2.54828 0.00007 -0.00003 0.00003 0.00000 2.54828 R88 2.28760 -0.00002 0.00002 -0.00004 -0.00002 2.28758 R89 2.72072 0.00000 0.00000 -0.00001 -0.00001 2.72071 R90 2.06467 0.00002 -0.00001 0.00000 -0.00001 2.06466 R91 2.05967 0.00002 -0.00001 0.00000 -0.00001 2.05966 R92 2.06645 0.00002 -0.00001 0.00002 0.00000 2.06646 A1 2.15327 0.00000 0.00002 -0.00004 -0.00002 2.15325 A2 2.13179 0.00000 -0.00002 0.00002 0.00000 2.13179 A3 1.99801 -0.00001 0.00000 0.00002 0.00002 1.99804 A4 1.91946 -0.00003 0.00004 0.00007 0.00011 1.91957 A5 1.89149 0.00001 0.00007 -0.00017 -0.00010 1.89139 A6 1.94316 0.00004 -0.00004 -0.00002 -0.00006 1.94310 A7 1.88481 0.00002 -0.00004 0.00010 0.00007 1.88488 A8 1.96353 0.00000 0.00000 -0.00004 -0.00005 1.96349 A9 1.85813 -0.00004 -0.00003 0.00006 0.00003 1.85816 A10 1.87703 -0.00001 0.00003 -0.00001 0.00002 1.87705 A11 1.89337 0.00001 -0.00003 0.00008 0.00005 1.89342 A12 1.95728 0.00001 0.00001 -0.00008 -0.00007 1.95721 A13 1.91397 0.00000 0.00001 0.00004 0.00006 1.91402 A14 1.95520 0.00000 -0.00001 -0.00006 -0.00007 1.95514 A15 1.86619 -0.00001 -0.00002 0.00004 0.00002 1.86621 A16 1.93280 0.00000 0.00002 0.00000 0.00002 1.93281 A17 1.87205 0.00000 0.00000 -0.00009 -0.00009 1.87196 A18 1.94522 0.00000 -0.00001 0.00008 0.00007 1.94529 A19 1.90640 -0.00001 0.00003 -0.00008 -0.00005 1.90634 A20 1.86919 0.00001 -0.00002 0.00008 0.00006 1.86925 A21 1.93859 0.00000 -0.00002 0.00001 -0.00001 1.93858 A22 2.12673 0.00001 0.00000 0.00001 0.00002 2.12675 A23 2.06617 -0.00001 0.00001 0.00001 0.00002 2.06620 A24 2.09016 0.00000 -0.00001 -0.00002 -0.00004 2.09012 A25 2.00500 0.00000 0.00002 -0.00008 -0.00005 2.00495 A26 2.04994 -0.00003 0.00002 0.00003 0.00005 2.04999 A27 1.87991 -0.00001 -0.00001 -0.00002 -0.00003 1.87988 A28 1.88186 0.00000 0.00000 -0.00006 -0.00006 1.88181 A29 1.94556 0.00001 0.00002 0.00000 0.00002 1.94558 A30 2.16239 0.00000 0.00001 -0.00001 0.00000 2.16239 A31 2.17523 -0.00001 -0.00003 0.00001 -0.00002 2.17521 A32 2.01627 -0.00001 -0.00001 0.00000 0.00000 2.01627 A33 1.92544 0.00000 0.00001 0.00001 0.00001 1.92546 A34 1.92442 0.00000 -0.00001 0.00001 0.00001 1.92443 A35 1.83715 0.00000 0.00000 0.00004 0.00004 1.83718 A36 1.90535 0.00000 0.00000 -0.00002 -0.00002 1.90533 A37 1.93610 0.00000 0.00000 -0.00004 -0.00003 1.93607 A38 1.93485 0.00000 0.00000 0.00000 0.00000 1.93484 A39 1.88445 0.00000 0.00003 0.00008 0.00011 1.88456 A40 1.96782 0.00000 -0.00011 -0.00019 -0.00030 1.96752 A41 1.93005 0.00007 0.00007 0.00009 0.00016 1.93020 A42 1.83606 0.00002 -0.00001 0.00015 0.00014 1.83620 A43 1.85865 0.00000 0.00002 0.00003 0.00005 1.85870 A44 1.97854 -0.00008 0.00001 -0.00014 -0.00013 1.97841 A45 1.89273 0.00003 -0.00002 0.00002 0.00000 1.89273 A46 1.92714 0.00003 -0.00008 0.00014 0.00006 1.92720 A47 1.95482 -0.00005 0.00009 -0.00004 0.00005 1.95487 A48 1.90267 -0.00003 -0.00006 0.00000 -0.00006 1.90261 A49 1.85473 -0.00001 -0.00002 0.00000 -0.00003 1.85470 A50 1.92938 0.00002 0.00008 -0.00011 -0.00003 1.92935 A51 1.92976 -0.00002 -0.00007 -0.00035 -0.00042 1.92934 A52 1.87350 0.00000 0.00009 -0.00025 -0.00016 1.87334 A53 1.97512 -0.00003 0.00003 0.00010 0.00013 1.97525 A54 1.90292 -0.00001 0.00000 0.00001 0.00001 1.90294 A55 1.94302 0.00005 0.00004 0.00015 0.00019 1.94321 A56 1.83460 0.00002 -0.00009 0.00035 0.00027 1.83486 A57 1.90749 -0.00004 -0.00005 -0.00023 -0.00028 1.90722 A58 1.86870 0.00002 0.00008 -0.00013 -0.00004 1.86866 A59 1.98898 0.00003 -0.00007 0.00034 0.00027 1.98925 A60 1.85023 0.00001 0.00008 -0.00003 0.00005 1.85028 A61 2.00106 -0.00001 -0.00008 0.00017 0.00009 2.00115 A62 1.83585 0.00000 0.00007 -0.00017 -0.00011 1.83574 A63 1.89065 0.00001 0.00006 -0.00022 -0.00016 1.89049 A64 1.92512 -0.00004 -0.00025 0.00028 0.00002 1.92514 A65 1.91316 0.00002 0.00015 0.00002 0.00016 1.91332 A66 1.89552 0.00002 -0.00003 -0.00018 -0.00021 1.89532 A67 1.90985 -0.00001 0.00003 0.00025 0.00028 1.91014 A68 1.92898 -0.00001 0.00005 -0.00015 -0.00010 1.92888 A69 1.99522 -0.00006 -0.00009 -0.00012 -0.00021 1.99501 A70 2.12504 0.00003 0.00011 -0.00022 -0.00011 2.12493 A71 1.90343 -0.00002 -0.00010 0.00037 0.00027 1.90371 A72 1.91050 -0.00002 0.00002 -0.00009 -0.00006 1.91044 A73 2.04416 -0.00001 0.00002 -0.00016 -0.00014 2.04402 A74 2.09321 0.00001 0.00006 0.00006 0.00012 2.09333 A75 2.14543 0.00000 -0.00007 0.00009 0.00002 2.14545 A76 1.96622 0.00002 0.00000 -0.00009 -0.00009 1.96613 A77 1.87543 0.00000 0.00000 -0.00003 -0.00003 1.87540 A78 1.93463 -0.00003 -0.00004 0.00022 0.00018 1.93481 A79 1.95718 -0.00003 -0.00010 0.00004 -0.00005 1.95712 A80 1.91444 0.00002 -0.00001 0.00002 0.00001 1.91445 A81 1.85822 -0.00001 0.00004 -0.00013 -0.00009 1.85814 A82 1.92154 0.00005 0.00010 -0.00013 -0.00003 1.92151 A83 1.93493 -0.00001 0.00002 -0.00019 -0.00016 1.93477 A84 1.97534 0.00002 0.00006 0.00011 0.00018 1.97552 A85 1.84840 -0.00003 0.00000 -0.00009 -0.00009 1.84831 A86 1.83011 -0.00001 -0.00009 0.00022 0.00013 1.83023 A87 1.93371 0.00002 -0.00007 0.00017 0.00010 1.93382 A88 1.94342 0.00000 0.00007 -0.00022 -0.00015 1.94327 A89 1.91752 -0.00001 0.00014 -0.00003 0.00011 1.91763 A90 1.87284 0.00001 -0.00001 -0.00012 -0.00013 1.87271 A91 1.96002 -0.00002 0.00007 -0.00018 -0.00011 1.95990 A92 1.88966 0.00001 -0.00007 0.00013 0.00006 1.88971 A93 1.88436 0.00003 0.00000 0.00012 0.00013 1.88449 A94 1.93849 -0.00002 -0.00013 0.00009 -0.00004 1.93845 A95 1.93250 -0.00003 0.00017 -0.00007 0.00010 1.93260 A96 1.88122 0.00000 -0.00003 0.00017 0.00013 1.88135 A97 1.84686 0.00010 0.00004 0.00003 0.00007 1.84693 A98 1.88721 0.00003 -0.00006 0.00011 0.00005 1.88726 A99 1.96931 -0.00008 -0.00004 -0.00018 -0.00022 1.96909 A100 1.94515 -0.00002 -0.00008 -0.00005 -0.00012 1.94503 A101 1.89089 0.00006 -0.00014 0.00019 0.00005 1.89093 A102 1.92322 -0.00017 0.00003 -0.00042 -0.00038 1.92284 A103 1.92525 0.00006 0.00006 0.00008 0.00014 1.92539 A104 1.92122 0.00009 0.00005 0.00019 0.00024 1.92146 A105 1.88390 -0.00005 -0.00003 -0.00009 -0.00012 1.88378 A106 1.91878 0.00001 0.00002 0.00006 0.00008 1.91886 A107 1.98976 0.00003 0.00000 0.00020 0.00020 1.98996 A108 2.07034 -0.00005 0.00009 0.00005 0.00014 2.07048 A109 1.87076 0.00001 0.00002 -0.00013 -0.00011 1.87065 A110 1.85136 0.00006 -0.00004 0.00000 -0.00004 1.85132 A111 1.97466 0.00001 0.00006 -0.00008 -0.00002 1.97464 A112 2.14906 -0.00007 -0.00003 0.00001 -0.00002 2.14903 A113 2.15765 0.00006 0.00000 0.00006 0.00005 2.15770 A114 2.02294 0.00004 0.00002 -0.00008 -0.00007 2.02287 A115 1.83464 0.00000 0.00000 0.00004 0.00004 1.83468 A116 1.92358 0.00001 -0.00002 0.00008 0.00006 1.92364 A117 1.92131 0.00001 0.00001 0.00000 0.00001 1.92132 A118 1.93794 0.00000 0.00000 -0.00002 -0.00002 1.93793 A119 1.93550 0.00000 -0.00001 -0.00005 -0.00006 1.93543 A120 1.90997 -0.00001 0.00002 -0.00005 -0.00003 1.90994 A121 1.88288 0.00000 -0.00005 0.00010 0.00005 1.88292 A122 1.97835 0.00000 0.00005 -0.00002 0.00002 1.97837 A123 1.90903 0.00001 0.00013 -0.00031 -0.00019 1.90884 A124 1.84500 0.00001 -0.00009 0.00014 0.00005 1.84505 A125 1.88465 -0.00002 0.00005 0.00002 0.00006 1.88471 A126 1.95915 0.00001 -0.00008 0.00011 0.00002 1.95917 A127 1.93437 -0.00001 -0.00001 -0.00004 -0.00005 1.93433 A128 1.90870 0.00001 0.00005 -0.00011 -0.00006 1.90864 A129 1.95662 -0.00004 -0.00006 0.00008 0.00002 1.95664 A130 1.88704 0.00001 0.00001 0.00009 0.00010 1.88714 A131 1.88525 0.00002 0.00006 -0.00022 -0.00016 1.88509 A132 1.89003 0.00001 -0.00006 0.00021 0.00015 1.89018 A133 1.94169 -0.00001 0.00006 0.00003 0.00008 1.94178 A134 1.89875 0.00002 -0.00003 0.00002 -0.00001 1.89874 A135 1.89215 -0.00005 -0.00007 -0.00002 -0.00008 1.89206 A136 1.90720 -0.00001 0.00003 -0.00013 -0.00010 1.90710 A137 1.90991 0.00005 0.00002 -0.00001 0.00001 1.90992 A138 1.91397 0.00000 -0.00001 0.00012 0.00011 1.91408 A139 1.92256 -0.00001 0.00007 -0.00005 0.00003 1.92258 A140 1.86214 0.00000 -0.00002 0.00002 0.00001 1.86214 A141 1.94857 -0.00001 0.00004 -0.00014 -0.00010 1.94847 A142 1.85569 0.00000 0.00001 0.00008 0.00010 1.85578 A143 2.02402 0.00002 -0.00008 0.00012 0.00004 2.02406 A144 1.83940 0.00000 -0.00003 -0.00003 -0.00006 1.83933 A145 1.87396 0.00003 0.00006 -0.00015 -0.00009 1.87387 A146 1.96787 -0.00003 0.00007 -0.00023 -0.00015 1.96772 A147 1.89952 0.00000 -0.00004 0.00014 0.00010 1.89962 A148 1.86885 -0.00001 0.00003 -0.00001 0.00002 1.86886 A149 1.92182 0.00000 -0.00006 0.00002 -0.00004 1.92178 A150 1.93075 0.00002 -0.00007 0.00022 0.00015 1.93090 A151 2.01498 0.00000 0.00005 -0.00005 -0.00001 2.01497 A152 1.85784 0.00002 0.00006 -0.00002 0.00004 1.85788 A153 1.85418 0.00001 0.00002 0.00000 0.00002 1.85420 A154 1.88764 -0.00002 -0.00002 -0.00004 -0.00005 1.88759 A155 1.91861 -0.00002 0.00007 -0.00011 -0.00003 1.91858 A156 2.19625 0.00007 -0.00005 0.00006 0.00002 2.19626 A157 2.16792 -0.00004 -0.00002 0.00005 0.00003 2.16796 A158 2.01577 0.00001 0.00001 0.00002 0.00003 2.01580 A159 1.92639 0.00000 -0.00001 0.00002 0.00001 1.92640 A160 1.84243 0.00000 0.00001 0.00001 0.00002 1.84245 A161 1.92785 0.00001 -0.00003 0.00007 0.00004 1.92788 A162 1.93305 0.00000 0.00001 0.00000 0.00000 1.93306 A163 1.90280 0.00000 0.00000 -0.00003 -0.00003 1.90277 A164 1.93106 0.00000 0.00001 -0.00006 -0.00004 1.93102 D1 -0.01422 0.00000 0.00000 -0.00043 -0.00043 -0.01465 D2 3.11061 0.00000 0.00003 -0.00021 -0.00018 3.11043 D3 3.11071 0.00000 0.00002 -0.00043 -0.00041 3.11030 D4 -0.04764 0.00000 0.00005 -0.00022 -0.00017 -0.04781 D5 -0.34475 0.00000 0.00009 -0.00009 0.00001 -0.34475 D6 2.81234 0.00000 0.00008 -0.00008 -0.00001 2.81233 D7 3.11173 0.00003 0.00016 0.00031 0.00047 3.11220 D8 -0.02947 -0.00001 -0.00031 -0.00037 -0.00068 -0.03015 D9 -0.04515 0.00003 0.00018 0.00030 0.00048 -0.04467 D10 3.09683 -0.00001 -0.00029 -0.00037 -0.00067 3.09616 D11 0.92189 0.00001 0.00015 -0.00019 -0.00004 0.92185 D12 -1.14702 0.00000 0.00014 -0.00028 -0.00014 -1.14716 D13 3.07900 0.00000 0.00018 -0.00033 -0.00015 3.07885 D14 -1.13487 0.00000 0.00014 -0.00026 -0.00012 -1.13499 D15 3.07941 -0.00001 0.00012 -0.00034 -0.00023 3.07919 D16 1.02225 -0.00001 0.00016 -0.00039 -0.00023 1.02202 D17 3.11039 0.00001 0.00015 -0.00022 -0.00007 3.11033 D18 1.04149 0.00001 0.00013 -0.00031 -0.00017 1.04131 D19 -1.01568 0.00001 0.00017 -0.00035 -0.00018 -1.01586 D20 0.92309 0.00000 -0.00016 0.00038 0.00023 0.92332 D21 -1.15564 0.00002 -0.00022 0.00034 0.00012 -1.15552 D22 3.01508 0.00003 -0.00018 0.00030 0.00012 3.01520 D23 -2.78155 0.00002 -0.00009 0.00029 0.00020 -2.78136 D24 -0.61781 0.00001 -0.00007 0.00032 0.00025 -0.61755 D25 1.44347 0.00001 -0.00014 0.00046 0.00033 1.44380 D26 0.78055 0.00000 -0.00006 -0.00017 -0.00023 0.78033 D27 2.85935 -0.00001 -0.00001 -0.00033 -0.00034 2.85901 D28 -1.29840 -0.00001 -0.00004 -0.00033 -0.00037 -1.29876 D29 2.83616 0.00001 -0.00007 -0.00006 -0.00013 2.83603 D30 -1.36823 0.00000 -0.00002 -0.00022 -0.00024 -1.36847 D31 0.75720 0.00000 -0.00005 -0.00022 -0.00027 0.75694 D32 -1.37783 0.00000 -0.00009 -0.00003 -0.00011 -1.37794 D33 0.70097 -0.00001 -0.00004 -0.00019 -0.00023 0.70074 D34 2.82641 -0.00001 -0.00007 -0.00018 -0.00025 2.82615 D35 -0.74356 0.00001 -0.00024 0.00120 0.00096 -0.74259 D36 1.36909 0.00000 -0.00019 0.00109 0.00090 1.36999 D37 -2.81681 0.00000 -0.00019 0.00113 0.00094 -2.81587 D38 -0.23214 -0.00001 -0.00002 0.00053 0.00051 -0.23162 D39 2.92644 0.00000 -0.00004 0.00031 0.00027 2.92671 D40 -2.29008 -0.00001 -0.00005 0.00070 0.00065 -2.28943 D41 0.86850 0.00000 -0.00008 0.00048 0.00040 0.86890 D42 1.89213 -0.00001 -0.00003 0.00068 0.00065 1.89278 D43 -1.23248 0.00000 -0.00005 0.00046 0.00041 -1.23207 D44 -1.22470 0.00000 0.00019 -0.00026 -0.00007 -1.22476 D45 2.94205 0.00000 0.00019 -0.00036 -0.00017 2.94188 D46 0.86171 0.00000 0.00018 -0.00032 -0.00014 0.86158 D47 2.38126 0.00004 -0.00046 0.00245 0.00198 2.38324 D48 -1.82946 0.00005 -0.00061 0.00226 0.00165 -1.82781 D49 0.29836 0.00002 -0.00062 0.00226 0.00165 0.30001 D50 -3.13223 -0.00002 -0.00021 -0.00051 -0.00072 -3.13295 D51 0.00897 0.00002 0.00027 0.00017 0.00044 0.00941 D52 -1.06522 0.00000 0.00001 -0.00004 -0.00003 -1.06525 D53 1.04068 0.00000 0.00001 -0.00005 -0.00004 1.04064 D54 3.12831 0.00000 0.00000 -0.00002 -0.00002 3.12829 D55 -2.76031 -0.00001 -0.00081 0.00029 -0.00052 -2.76083 D56 1.43177 0.00002 -0.00052 0.00019 -0.00033 1.43144 D57 -0.67534 0.00002 -0.00058 0.00032 -0.00025 -0.67559 D58 1.50220 -0.00004 -0.00074 0.00015 -0.00059 1.50161 D59 -0.58891 -0.00001 -0.00046 0.00005 -0.00040 -0.58931 D60 -2.69601 -0.00001 -0.00052 0.00019 -0.00033 -2.69634 D61 -0.73322 0.00002 -0.00073 0.00042 -0.00031 -0.73352 D62 -2.82433 0.00004 -0.00044 0.00032 -0.00012 -2.82445 D63 1.35175 0.00004 -0.00050 0.00045 -0.00004 1.35171 D64 -0.53980 -0.00002 0.00027 -0.00045 -0.00018 -0.53998 D65 -2.58926 -0.00003 0.00031 -0.00055 -0.00024 -2.58950 D66 1.66998 0.00000 0.00028 -0.00060 -0.00032 1.66965 D67 2.33053 -0.00002 0.00007 0.00020 0.00027 2.33080 D68 -0.84011 -0.00001 0.00060 -0.00022 0.00038 -0.83973 D69 -1.90959 0.00001 0.00016 0.00036 0.00052 -1.90907 D70 1.20296 0.00002 0.00068 -0.00005 0.00063 1.20359 D71 0.10097 -0.00001 0.00016 0.00049 0.00065 0.10162 D72 -3.06967 0.00001 0.00068 0.00007 0.00076 -3.06891 D73 1.54729 -0.00002 -0.00079 0.00091 0.00012 1.54741 D74 -0.52647 0.00000 -0.00080 0.00124 0.00044 -0.52603 D75 -2.54260 0.00000 -0.00076 0.00091 0.00014 -2.54246 D76 -0.53633 -0.00003 -0.00066 0.00081 0.00015 -0.53618 D77 -2.61009 0.00000 -0.00067 0.00114 0.00047 -2.60961 D78 1.65696 -0.00001 -0.00063 0.00081 0.00018 1.65714 D79 -2.69466 -0.00004 -0.00077 0.00089 0.00012 -2.69454 D80 1.51477 -0.00002 -0.00078 0.00122 0.00044 1.51521 D81 -0.50136 -0.00002 -0.00075 0.00089 0.00014 -0.50122 D82 1.15093 0.00005 0.00034 0.00018 0.00052 1.15145 D83 -0.92666 0.00000 0.00045 0.00007 0.00052 -0.92614 D84 -2.95928 0.00002 0.00046 0.00014 0.00060 -2.95868 D85 1.85814 -0.00008 -0.00071 -0.00074 -0.00145 1.85669 D86 -2.36109 -0.00008 -0.00069 -0.00074 -0.00144 -2.36253 D87 -0.29893 -0.00011 -0.00073 -0.00080 -0.00154 -0.30047 D88 -0.53954 -0.00001 0.00045 -0.00123 -0.00078 -0.54031 D89 1.45717 -0.00001 0.00057 -0.00144 -0.00088 1.45630 D90 -2.80371 0.00002 0.00066 -0.00155 -0.00089 -2.80460 D91 1.51627 -0.00003 0.00052 -0.00173 -0.00122 1.51505 D92 -2.77021 -0.00003 0.00063 -0.00194 -0.00131 -2.77152 D93 -0.74791 0.00000 0.00072 -0.00205 -0.00133 -0.74923 D94 -2.75078 0.00001 0.00043 -0.00121 -0.00078 -2.75156 D95 -0.75408 0.00001 0.00054 -0.00142 -0.00088 -0.75495 D96 1.26822 0.00004 0.00064 -0.00153 -0.00089 1.26733 D97 -1.51280 -0.00002 0.00124 -0.00542 -0.00419 -1.51698 D98 0.67337 -0.00004 0.00120 -0.00569 -0.00449 0.66888 D99 2.73122 -0.00002 0.00117 -0.00539 -0.00422 2.72699 D100 -0.94618 0.00002 0.00021 0.00120 0.00142 -0.94476 D101 1.12332 0.00003 0.00012 0.00099 0.00110 1.12442 D102 -3.06462 0.00003 0.00016 0.00110 0.00126 -3.06336 D103 -2.95479 0.00002 0.00009 0.00148 0.00157 -2.95322 D104 -0.88530 0.00002 0.00000 0.00126 0.00126 -0.88404 D105 1.20995 0.00002 0.00005 0.00137 0.00142 1.21137 D106 1.31139 0.00002 0.00000 0.00162 0.00162 1.31301 D107 -2.90230 0.00002 -0.00009 0.00140 0.00131 -2.90099 D108 -0.80705 0.00002 -0.00004 0.00151 0.00146 -0.80558 D109 1.34690 -0.00002 0.00016 -0.00115 -0.00099 1.34590 D110 -0.86956 0.00003 0.00036 -0.00129 -0.00093 -0.87049 D111 -2.89487 0.00002 0.00026 -0.00124 -0.00097 -2.89584 D112 2.25057 -0.00004 0.00000 -0.00008 -0.00009 2.25048 D113 -1.92981 0.00000 -0.00001 0.00002 0.00001 -1.92980 D114 0.19198 -0.00005 0.00008 -0.00013 -0.00006 0.19192 D115 -0.02102 0.00000 0.00066 -0.00019 0.00047 -0.02055 D116 -3.13263 -0.00002 0.00011 0.00024 0.00036 -3.13227 D117 -2.76556 -0.00007 -0.00056 0.00043 -0.00013 -2.76570 D118 1.41357 0.00005 -0.00055 0.00071 0.00016 1.41373 D119 -0.68078 0.00001 -0.00059 0.00058 0.00000 -0.68078 D120 1.42594 -0.00007 -0.00053 0.00030 -0.00023 1.42571 D121 -0.67811 0.00005 -0.00052 0.00057 0.00006 -0.67805 D122 -2.77245 0.00001 -0.00056 0.00045 -0.00011 -2.77256 D123 -0.72942 -0.00010 -0.00057 0.00028 -0.00028 -0.72971 D124 -2.83347 0.00002 -0.00055 0.00056 0.00001 -2.83346 D125 1.35537 -0.00002 -0.00059 0.00043 -0.00016 1.35521 D126 1.18425 -0.00006 0.00007 -0.00087 -0.00080 1.18346 D127 -0.88394 -0.00005 0.00010 -0.00098 -0.00088 -0.88482 D128 -2.92322 -0.00008 0.00000 -0.00076 -0.00076 -2.92398 D129 2.45438 0.00000 -0.00044 -0.00010 -0.00054 2.45384 D130 -0.74996 -0.00001 -0.00002 -0.00032 -0.00034 -0.75029 D131 -1.78235 -0.00002 -0.00047 -0.00019 -0.00066 -1.78301 D132 1.29650 -0.00003 -0.00004 -0.00041 -0.00045 1.29604 D133 0.29169 0.00002 -0.00040 -0.00031 -0.00071 0.29097 D134 -2.91265 0.00001 0.00003 -0.00053 -0.00051 -2.91316 D135 1.44531 0.00001 0.00016 -0.00017 -0.00001 1.44531 D136 -0.60540 -0.00001 0.00018 -0.00024 -0.00006 -0.60545 D137 -2.74039 0.00002 0.00031 -0.00015 0.00016 -2.74023 D138 -0.60538 0.00002 0.00022 -0.00039 -0.00017 -0.60555 D139 -2.65609 0.00000 0.00023 -0.00046 -0.00023 -2.65631 D140 1.49211 0.00003 0.00036 -0.00037 -0.00001 1.49210 D141 -2.73926 0.00002 0.00009 -0.00012 -0.00003 -2.73929 D142 1.49321 0.00000 0.00011 -0.00019 -0.00008 1.49313 D143 -0.64178 0.00003 0.00024 -0.00010 0.00013 -0.64164 D144 -0.48645 0.00000 0.00006 0.00068 0.00073 -0.48571 D145 -2.59755 0.00000 0.00005 0.00070 0.00075 -2.59680 D146 1.59351 -0.00002 0.00015 0.00048 0.00063 1.59414 D147 -2.68149 -0.00001 0.00019 -0.00011 0.00008 -2.68141 D148 -0.58208 -0.00003 0.00018 -0.00030 -0.00012 -0.58220 D149 1.44757 -0.00003 0.00007 -0.00006 0.00001 1.44758 D150 1.02441 -0.00004 -0.00065 0.00016 -0.00049 1.02393 D151 3.08535 -0.00002 -0.00064 0.00036 -0.00028 3.08507 D152 -1.11492 0.00000 -0.00073 0.00040 -0.00032 -1.11525 D153 3.06462 -0.00003 -0.00062 0.00007 -0.00055 3.06407 D154 -1.15762 -0.00001 -0.00061 0.00027 -0.00035 -1.15797 D155 0.92529 0.00002 -0.00070 0.00031 -0.00039 0.92490 D156 -1.11839 -0.00003 -0.00082 0.00032 -0.00050 -1.11889 D157 0.94255 0.00000 -0.00081 0.00052 -0.00029 0.94226 D158 3.02546 0.00002 -0.00090 0.00056 -0.00033 3.02513 D159 0.85033 0.00000 0.00025 0.00145 0.00169 0.85203 D160 2.96694 -0.00001 0.00047 0.00138 0.00185 2.96878 D161 -1.24700 0.00001 0.00031 0.00166 0.00197 -1.24503 D162 -2.46204 -0.00002 0.00086 -0.00039 0.00047 -2.46157 D163 -0.37757 0.00000 0.00074 -0.00030 0.00044 -0.37713 D164 1.69552 0.00000 0.00075 -0.00026 0.00049 1.69602 D165 1.76387 -0.00003 0.00084 -0.00062 0.00022 1.76408 D166 -2.43486 -0.00001 0.00071 -0.00053 0.00019 -2.43467 D167 -0.36176 0.00000 0.00073 -0.00049 0.00024 -0.36152 D168 -0.39570 0.00003 0.00100 -0.00052 0.00048 -0.39522 D169 1.68876 0.00005 0.00088 -0.00043 0.00045 1.68921 D170 -2.52133 0.00005 0.00090 -0.00039 0.00051 -2.52082 D171 3.09513 -0.00003 0.00041 -0.00155 -0.00114 3.09399 D172 0.97942 -0.00001 0.00019 -0.00137 -0.00118 0.97824 D173 -1.14780 0.00002 0.00035 -0.00135 -0.00100 -1.14880 D174 2.74417 0.00000 -0.00048 -0.00056 -0.00104 2.74313 D175 -1.48479 -0.00001 -0.00036 -0.00080 -0.00116 -1.48595 D176 0.66429 -0.00001 -0.00042 -0.00057 -0.00099 0.66330 D177 3.10866 0.00000 0.00015 -0.00007 0.00008 3.10874 D178 0.03017 0.00001 -0.00028 0.00015 -0.00012 0.03005 D179 3.13463 0.00000 -0.00014 0.00113 0.00099 3.13562 D180 -1.05914 0.00001 -0.00015 0.00117 0.00102 -1.05812 D181 1.04929 0.00000 -0.00013 0.00117 0.00103 1.05032 D182 -2.56028 -0.00001 0.00020 -0.00110 -0.00090 -2.56118 D183 1.60528 0.00001 0.00006 -0.00075 -0.00068 1.60459 D184 -0.49478 0.00000 0.00016 -0.00101 -0.00085 -0.49564 D185 1.68625 -0.00002 0.00032 -0.00133 -0.00100 1.68525 D186 -0.43138 0.00001 0.00019 -0.00097 -0.00078 -0.43216 D187 -2.53144 0.00000 0.00028 -0.00124 -0.00096 -2.53239 D188 -0.51446 -0.00003 0.00030 -0.00120 -0.00090 -0.51536 D189 -2.63209 -0.00001 0.00016 -0.00084 -0.00068 -2.63277 D190 1.55104 -0.00002 0.00026 -0.00111 -0.00086 1.55018 D191 -0.68589 -0.00002 -0.00001 0.00070 0.00069 -0.68520 D192 -2.74467 -0.00002 0.00009 0.00051 0.00059 -2.74408 D193 1.48793 0.00000 0.00013 0.00034 0.00048 1.48840 D194 -1.41251 0.00001 -0.00078 0.00069 -0.00009 -1.41259 D195 1.69952 0.00001 -0.00052 0.00106 0.00054 1.70007 D196 0.63220 0.00000 -0.00074 0.00064 -0.00010 0.63210 D197 -2.53896 0.00001 -0.00048 0.00102 0.00053 -2.53843 D198 2.65903 0.00000 -0.00087 0.00088 0.00001 2.65904 D199 -0.51213 0.00001 -0.00061 0.00126 0.00064 -0.51149 D200 1.72107 0.00000 0.00018 -0.00126 -0.00108 1.71999 D201 -0.38077 0.00000 0.00013 -0.00113 -0.00100 -0.38177 D202 -2.46120 0.00002 0.00020 -0.00127 -0.00107 -2.46227 D203 -0.35768 -0.00001 0.00014 -0.00128 -0.00114 -0.35882 D204 -2.45952 -0.00001 0.00009 -0.00115 -0.00106 -2.46058 D205 1.74324 0.00001 0.00015 -0.00129 -0.00113 1.74210 D206 -2.45412 -0.00001 0.00021 -0.00152 -0.00130 -2.45542 D207 1.72723 0.00000 0.00017 -0.00138 -0.00122 1.72601 D208 -0.35320 0.00002 0.00023 -0.00153 -0.00129 -0.35449 D209 1.12026 0.00003 -0.00016 0.00048 0.00032 1.12058 D210 -0.98756 0.00003 -0.00019 0.00054 0.00035 -0.98721 D211 -3.02615 -0.00001 -0.00024 0.00064 0.00040 -3.02574 D212 0.58315 0.00003 0.00001 0.00130 0.00131 0.58446 D213 2.71933 0.00001 0.00000 0.00115 0.00115 2.72048 D214 -1.52412 0.00003 0.00002 0.00125 0.00127 -1.52285 D215 -0.70257 -0.00001 0.00001 0.00106 0.00107 -0.70151 D216 1.30455 -0.00002 0.00005 0.00115 0.00120 1.30575 D217 -2.97761 -0.00002 0.00002 0.00105 0.00108 -2.97654 D218 1.39428 0.00000 0.00002 0.00101 0.00103 1.39531 D219 -2.88178 -0.00001 0.00006 0.00110 0.00116 -2.88062 D220 -0.88076 -0.00001 0.00004 0.00100 0.00104 -0.87972 D221 -2.79297 0.00003 0.00004 0.00107 0.00111 -2.79186 D222 -0.78585 0.00002 0.00008 0.00116 0.00124 -0.78460 D223 1.21517 0.00001 0.00006 0.00106 0.00112 1.21629 D224 -2.82001 -0.00001 -0.00044 -0.00161 -0.00205 -2.82206 D225 -0.69943 -0.00002 -0.00040 -0.00159 -0.00199 -0.70143 D226 1.39235 0.00000 -0.00036 -0.00169 -0.00204 1.39031 D227 -0.94187 -0.00002 -0.00033 0.00037 0.00004 -0.94183 D228 1.11537 0.00000 -0.00019 0.00006 -0.00014 1.11523 D229 -3.07346 0.00000 -0.00029 0.00020 -0.00009 -3.07355 D230 -2.95307 -0.00001 -0.00035 0.00032 -0.00003 -2.95310 D231 -0.89584 0.00000 -0.00022 0.00001 -0.00021 -0.89605 D232 1.19852 0.00000 -0.00031 0.00015 -0.00017 1.19836 D233 1.29231 -0.00003 -0.00028 0.00024 -0.00004 1.29227 D234 -2.93363 -0.00001 -0.00014 -0.00008 -0.00022 -2.93386 D235 -0.83928 -0.00001 -0.00024 0.00006 -0.00018 -0.83946 D236 1.16479 -0.00001 0.00002 0.00025 0.00028 1.16507 D237 -1.05651 0.00000 -0.00004 0.00034 0.00030 -1.05621 D238 -3.10338 -0.00001 0.00001 0.00019 0.00020 -3.10318 D239 3.09026 0.00001 0.00004 0.00056 0.00060 3.09086 D240 -0.02235 0.00000 -0.00022 0.00020 -0.00002 -0.02237 D241 1.04377 0.00000 0.00002 -0.00038 -0.00037 1.04340 D242 3.13339 0.00000 0.00003 -0.00037 -0.00035 3.13304 D243 -1.06178 -0.00001 0.00004 -0.00040 -0.00037 -1.06215 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.022452 0.001800 NO RMS Displacement 0.004908 0.001200 NO Predicted change in Energy=-1.225966D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 07:05:50 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.381026 -0.188194 -0.771858 2 6 0 5.552636 0.757532 0.435081 3 6 0 5.799335 2.066165 -0.308697 4 6 0 7.331299 2.270481 -0.398274 5 6 0 8.016659 0.992410 -0.794965 6 1 0 5.351960 2.882284 0.267206 7 1 0 7.514185 3.033922 -1.168981 8 1 0 9.057568 1.011189 -1.095197 9 1 0 6.094369 0.760738 1.389600 10 8 0 6.073363 -0.335334 -0.374039 11 8 0 4.204247 0.517714 0.594471 12 8 0 5.187072 2.078170 -1.584133 13 1 0 5.339806 1.210541 -1.993402 14 8 0 7.880137 2.668674 0.859983 15 1 0 7.584382 3.576629 1.039415 16 6 0 8.044162 -1.457170 -1.202235 17 8 0 7.224540 -2.515064 -1.057662 18 8 0 9.177765 -1.517032 -1.627645 19 6 0 7.781006 -3.787348 -1.437329 20 1 0 8.053958 -3.781621 -2.495596 21 1 0 8.668863 -4.005747 -0.838999 22 1 0 6.993461 -4.514451 -1.242503 23 6 0 2.600276 0.204611 2.373749 24 6 0 1.435968 -0.265996 0.324114 25 6 0 2.305144 -1.510407 -0.041934 26 6 0 3.396431 -1.744807 1.029882 27 6 0 3.811301 -0.395570 1.634419 28 1 0 2.547021 -0.257227 3.366383 29 1 0 2.786652 -1.300764 -1.001162 30 1 0 2.928558 -2.313352 1.848414 31 1 0 4.637979 -0.528749 2.338028 32 1 0 1.908349 0.625255 -0.104769 33 8 0 1.355926 -0.113259 1.744911 34 8 0 0.153826 -0.338302 -0.235526 35 8 0 1.534188 -2.687156 -0.262388 36 1 0 1.391260 -3.136217 0.585964 37 8 0 4.464950 -2.543610 0.591168 38 1 0 5.056645 -2.012764 0.024850 39 6 0 2.799949 1.714578 2.604004 40 8 0 1.776254 2.512412 2.314351 41 8 0 3.845038 2.123607 3.059827 42 6 0 -2.066819 0.447009 0.272093 43 6 0 -3.608974 -1.013898 -0.820989 44 6 0 -3.088351 -2.045559 0.206794 45 6 0 -1.559201 -2.049810 0.210078 46 6 0 -1.000319 -0.625281 0.560643 47 1 0 -2.757395 0.462891 1.125970 48 1 0 -3.435066 -3.036172 -0.120097 49 1 0 -1.226065 -2.750955 0.992289 50 1 0 -0.751561 -0.574230 1.618906 51 1 0 -3.620036 -1.439402 -1.828231 52 8 0 -2.785466 0.140364 -0.921754 53 8 0 -4.911912 -0.679065 -0.405330 54 8 0 -3.527862 -1.761039 1.524301 55 1 0 -4.488253 -1.603834 1.479620 56 8 0 -1.174540 -2.486587 -1.068979 57 1 0 -0.197387 -2.448446 -1.085629 58 6 0 -1.466949 1.840471 0.177219 59 8 0 -2.013406 2.582076 -0.788568 60 8 0 -0.624075 2.255371 0.949724 61 6 0 -1.516508 3.933066 -0.904106 62 1 0 -2.068634 4.368690 -1.735851 63 1 0 -1.701817 4.483750 0.020716 64 1 0 -0.444415 3.921845 -1.111659 65 6 0 -7.282124 -0.486612 -0.826306 66 6 0 -6.945866 1.448286 0.582662 67 6 0 -5.863091 2.063967 -0.347168 68 6 0 -5.747111 1.279296 -1.662553 69 6 0 -5.853916 -0.223891 -1.391380 70 1 0 -7.937931 -0.726795 -1.668809 71 1 0 -4.895876 2.043341 0.173847 72 1 0 -6.621926 1.546395 -2.266714 73 1 0 -5.703068 -0.794986 -2.315501 74 1 0 -6.489031 0.803595 1.337156 75 8 0 -7.854964 0.643905 -0.206389 76 8 0 -7.678213 2.413818 1.235014 77 1 0 -7.745570 3.169724 0.623000 78 8 0 -6.226861 3.412553 -0.630099 79 1 0 -5.721178 3.670654 -1.418886 80 8 0 -4.627019 1.693937 -2.420209 81 1 0 -3.817463 1.441403 -1.930959 82 6 0 -7.244208 -1.704085 0.106652 83 8 0 -7.282883 -2.840261 -0.618629 84 8 0 -7.159621 -1.669633 1.313735 85 1 0 1.001151 2.020871 1.960793 86 6 0 -7.187216 -4.061738 0.137471 87 1 0 -8.010526 -4.132120 0.852254 88 1 0 -7.243359 -4.865316 -0.596731 89 1 0 -6.239098 -4.101658 0.680859 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1242968 0.0232793 0.0213896 Leave Link 202 at Thu Mar 27 07:05:50 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7761.4156506643 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 07:05:50 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 716 716 722 729 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 07:05:52 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 07:05:52 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= -0.000167 0.000069 0.000172 Rot= 1.000000 0.000068 -0.000010 -0.000016 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.87772280639 Leave Link 401 at Thu Mar 27 07:05:58 2014, MaxMem= 1048576000 cpu: 43.5 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.98183283787 DIIS: error= 1.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98183283787 IErMin= 1 ErrMin= 1.09D-04 ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-05 BMatP= 4.19D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.407 Goal= None Shift= 0.000 RMSDP=2.68D-05 MaxDP=9.83D-04 OVMax= 6.95D-04 Cycle 2 Pass 0 IDiag 1: RMSU= 2.68D-05 CP: 1.00D+00 E= -2856.98187142827 Delta-E= -0.000038590402 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.98187142827 IErMin= 2 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-07 BMatP= 4.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-01 0.105D+01 Coeff: -0.487D-01 0.105D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=1.16D-04 DE=-3.86D-05 OVMax= 2.13D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.98177124667 Delta-E= 0.000100181602 Rises=F Damp=F DIIS: error= 6.94D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98177124667 IErMin= 1 ErrMin= 6.94D-05 ErrMax= 6.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-06 BMatP= 8.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=1.16D-04 DE= 1.00D-04 OVMax= 5.17D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.44D-05 CP: 1.00D+00 E= -2856.98177562465 Delta-E= -0.000004377978 Rises=F Damp=F DIIS: error= 5.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.98177562465 IErMin= 2 ErrMin= 5.39D-05 ErrMax= 5.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-06 BMatP= 8.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D+00 0.633D+00 Coeff: 0.367D+00 0.633D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.89D-06 MaxDP=4.24D-04 DE=-4.38D-06 OVMax= 7.87D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.88D-06 CP: 1.00D+00 9.89D-01 E= -2856.98177571881 Delta-E= -0.000000094164 Rises=F Damp=F DIIS: error= 6.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.98177571881 IErMin= 2 ErrMin= 5.39D-05 ErrMax= 6.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-06 BMatP= 4.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.727D-02 0.494D+00 0.499D+00 Coeff: 0.727D-02 0.494D+00 0.499D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=2.81D-04 DE=-9.42D-08 OVMax= 4.95D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.93D-07 CP: 1.00D+00 1.00D+00 5.14D-01 E= -2856.98177862427 Delta-E= -0.000002905459 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.98177862427 IErMin= 4 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 4.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-02 0.311D+00 0.332D+00 0.362D+00 Coeff: -0.528D-02 0.311D+00 0.332D+00 0.362D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.23D-07 MaxDP=5.17D-05 DE=-2.91D-06 OVMax= 7.89D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.33D-07 CP: 1.00D+00 1.00D+00 5.22D-01 4.22D-01 E= -2856.98177875585 Delta-E= -0.000000131580 Rises=F Damp=F DIIS: error= 7.58D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.98177875585 IErMin= 5 ErrMin= 7.58D-07 ErrMax= 7.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-10 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-02 0.126D+00 0.135D+00 0.158D+00 0.583D+00 Coeff: -0.246D-02 0.126D+00 0.135D+00 0.158D+00 0.583D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.94D-08 MaxDP=3.73D-06 DE=-1.32D-07 OVMax= 6.55D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.42D-08 CP: 1.00D+00 1.00D+00 5.21D-01 4.24D-01 8.41D-01 E= -2856.98177875616 Delta-E= -0.000000000313 Rises=F Damp=F DIIS: error= 4.98D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.98177875616 IErMin= 6 ErrMin= 4.98D-07 ErrMax= 4.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-10 BMatP= 8.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.643D-03 0.275D-01 0.295D-01 0.383D-01 0.368D+00 0.538D+00 Coeff: -0.643D-03 0.275D-01 0.295D-01 0.383D-01 0.368D+00 0.538D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=2.58D-06 DE=-3.13D-10 OVMax= 3.81D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 1.00D+00 1.00D+00 5.21D-01 4.25D-01 8.92D-01 CP: 6.94D-01 E= -2856.98177875633 Delta-E= -0.000000000169 Rises=F Damp=F DIIS: error= 2.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.98177875633 IErMin= 7 ErrMin= 2.24D-07 ErrMax= 2.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-11 BMatP= 2.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03 0.183D-02 0.204D-02 0.478D-02 0.163D+00 0.348D+00 Coeff-Com: 0.480D+00 Coeff: -0.107D-03 0.183D-02 0.204D-02 0.478D-02 0.163D+00 0.348D+00 Coeff: 0.480D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=7.72D-09 MaxDP=1.19D-06 DE=-1.69D-10 OVMax= 1.48D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.71D-09 CP: 1.00D+00 1.00D+00 5.21D-01 4.26D-01 9.05D-01 CP: 7.16D-01 5.98D-01 E= -2856.98177875671 Delta-E= -0.000000000384 Rises=F Damp=F DIIS: error= 4.20D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.98177875671 IErMin= 8 ErrMin= 4.20D-08 ErrMax= 4.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-12 BMatP= 4.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-04-0.250D-02-0.262D-02-0.219D-02 0.450D-01 0.129D+00 Coeff-Com: 0.268D+00 0.565D+00 Coeff: 0.187D-04-0.250D-02-0.262D-02-0.219D-02 0.450D-01 0.129D+00 Coeff: 0.268D+00 0.565D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.30D-09 MaxDP=2.10D-07 DE=-3.84D-10 OVMax= 2.72D-07 SCF Done: E(RB3LYP) = -2856.98177876 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0086 KE= 2.832514964613D+03 PE=-2.221563266435D+04 EE= 8.764720270315D+03 Leave Link 502 at Thu Mar 27 07:08:49 2014, MaxMem= 1048576000 cpu: 1363.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 07:08:50 2014, MaxMem= 1048576000 cpu: 4.3 (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 Thu Mar 27 07:08:50 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 07:09:44 2014, MaxMem= 1048576000 cpu: 431.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.89059485D-01-1.19085052D+00-1.12224395D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038723 -0.000024404 0.000045533 2 6 -0.000034207 -0.000033123 -0.000026498 3 6 0.000013201 -0.000013026 0.000030282 4 6 0.000047389 0.000030556 0.000085180 5 6 -0.000016708 0.000015006 -0.000026832 6 1 -0.000009451 0.000026575 0.000005965 7 1 0.000015774 0.000007134 -0.000012048 8 1 0.000020152 -0.000004614 -0.000012118 9 1 0.000023159 0.000024071 0.000009541 10 8 -0.000026371 -0.000022999 -0.000004924 11 8 0.000011006 0.000011845 0.000020376 12 8 -0.000008830 0.000011264 -0.000027979 13 1 -0.000004086 0.000006542 0.000008795 14 8 -0.000048266 -0.000010393 -0.000072238 15 1 0.000006732 -0.000007763 -0.000000529 16 6 -0.000064272 0.000033900 -0.000041400 17 8 -0.000008292 -0.000004966 0.000016782 18 8 0.000053158 -0.000013157 0.000012197 19 6 0.000011724 0.000002088 0.000003169 20 1 0.000003137 0.000006767 -0.000019638 21 1 0.000015783 -0.000003195 0.000015270 22 1 -0.000021474 -0.000013833 0.000009683 23 6 0.000051652 -0.000062197 -0.000024424 24 6 -0.000031954 -0.000031575 0.000069304 25 6 0.000070596 -0.000118561 0.000055049 26 6 0.000013127 0.000001464 -0.000028219 27 6 -0.000039101 -0.000035303 -0.000032239 28 1 -0.000003937 0.000005932 0.000041990 29 1 0.000028603 0.000028226 -0.000034541 30 1 -0.000022066 0.000006486 0.000042086 31 1 0.000026440 0.000004739 0.000018973 32 1 0.000006893 0.000000771 -0.000029248 33 8 0.000007511 0.000019880 -0.000021321 34 8 -0.000009765 0.000054623 -0.000067543 35 8 -0.000028698 0.000080155 0.000019783 36 1 0.000019750 0.000008892 -0.000024087 37 8 -0.000001014 0.000029820 0.000001899 38 1 -0.000010071 0.000006119 -0.000017696 39 6 -0.000126862 0.000037471 -0.000032727 40 8 0.000072721 -0.000016513 0.000036774 41 8 0.000090849 0.000025842 0.000021764 42 6 -0.000094346 0.000005632 -0.000048973 43 6 0.000069163 0.000015965 0.000001948 44 6 -0.000023009 0.000029806 -0.000017231 45 6 0.000000417 0.000034094 0.000013253 46 6 -0.000029562 -0.000038236 0.000015970 47 1 0.000003406 0.000011288 0.000026597 48 1 -0.000003622 -0.000027647 -0.000000863 49 1 0.000004653 -0.000004022 -0.000005510 50 1 0.000006485 -0.000011475 0.000009820 51 1 -0.000002287 -0.000006382 -0.000022322 52 8 0.000013100 0.000002991 0.000031078 53 8 0.000034189 -0.000024823 0.000099948 54 8 0.000000985 -0.000028462 0.000007193 55 1 -0.000018589 0.000020184 0.000014499 56 8 0.000049072 -0.000000147 -0.000036305 57 1 -0.000026214 -0.000047408 0.000021190 58 6 -0.000046955 -0.000051747 -0.000128326 59 8 -0.000008833 0.000000224 0.000015579 60 8 0.000032859 0.000020038 0.000097335 61 6 -0.000011410 0.000006768 -0.000023778 62 1 -0.000018303 0.000002851 -0.000016891 63 1 0.000006380 0.000014141 0.000016201 64 1 0.000021634 0.000001223 0.000004254 65 6 -0.000003693 0.000105809 0.000022961 66 6 -0.000009021 -0.000070335 -0.000013843 67 6 -0.000011457 0.000006314 -0.000015454 68 6 0.000038238 -0.000088001 -0.000004914 69 6 -0.000052257 0.000078965 -0.000080439 70 1 -0.000015468 -0.000024372 -0.000003561 71 1 0.000022183 0.000004376 0.000014272 72 1 -0.000036391 0.000004013 -0.000009459 73 1 0.000009278 -0.000019671 -0.000014591 74 1 0.000037213 -0.000012409 0.000001439 75 8 0.000024241 0.000020392 -0.000064730 76 8 0.000014550 0.000043933 0.000010119 77 1 -0.000030342 0.000015241 -0.000024880 78 8 -0.000011821 0.000006986 0.000014730 79 1 -0.000014200 -0.000001471 0.000034278 80 8 0.000005925 -0.000004324 0.000009961 81 1 0.000005873 -0.000002835 -0.000002386 82 6 -0.000082207 0.000055070 0.000083174 83 8 0.000030032 -0.000068033 -0.000028804 84 8 0.000019388 -0.000050365 0.000000563 85 1 -0.000031560 0.000007832 -0.000023129 86 6 0.000001582 0.000022487 0.000000102 87 1 -0.000021130 0.000001131 0.000015720 88 1 -0.000002034 -0.000020266 -0.000019204 89 1 0.000021206 -0.000005868 0.000009264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128326 RMS 0.000034587 Leave Link 716 at Thu Mar 27 07:09:44 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 0.000122614 RMS 0.000024297 Search for a local minimum. Step number 26 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24297D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -9.75D-07 DEPred=-1.23D-06 R= 7.95D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 9.7488D-01 4.1959D-02 Trust test= 7.95D-01 RLast= 1.40D-02 DXMaxT set to 5.80D-01 ITU= 1 1 1 0 1 0 1 1 0 1 0 1 0 -1 1 1 1 1 0 -1 ITU= 1 0 0 -1 1 0 Eigenvalues --- 0.00100 0.00199 0.00300 0.00409 0.00477 Eigenvalues --- 0.00562 0.00571 0.00603 0.00721 0.00814 Eigenvalues --- 0.00854 0.01000 0.01056 0.01091 0.01106 Eigenvalues --- 0.01236 0.01279 0.01282 0.01301 0.01374 Eigenvalues --- 0.01398 0.01432 0.01457 0.01504 0.01527 Eigenvalues --- 0.01550 0.01560 0.01609 0.01726 0.01741 Eigenvalues --- 0.01863 0.02012 0.02051 0.02122 0.02157 Eigenvalues --- 0.02172 0.02231 0.02288 0.02503 0.03057 Eigenvalues --- 0.03077 0.03165 0.03483 0.03590 0.03699 Eigenvalues --- 0.03799 0.04138 0.04158 0.04283 0.04353 Eigenvalues --- 0.04481 0.04544 0.04640 0.04668 0.04700 Eigenvalues --- 0.04797 0.04841 0.04939 0.04972 0.05001 Eigenvalues --- 0.05112 0.05221 0.05321 0.05390 0.05460 Eigenvalues --- 0.05537 0.05577 0.05743 0.05757 0.05794 Eigenvalues --- 0.05888 0.05997 0.06072 0.06193 0.06384 Eigenvalues --- 0.06421 0.06571 0.06665 0.06682 0.06751 Eigenvalues --- 0.06869 0.07003 0.07010 0.07134 0.07373 Eigenvalues --- 0.07416 0.07555 0.07708 0.07857 0.07913 Eigenvalues --- 0.07957 0.08418 0.08632 0.09078 0.09450 Eigenvalues --- 0.09613 0.09861 0.10241 0.10258 0.10277 Eigenvalues --- 0.10478 0.10672 0.10703 0.10721 0.11528 Eigenvalues --- 0.11646 0.11819 0.12069 0.12726 0.13343 Eigenvalues --- 0.13516 0.14764 0.15856 0.15917 0.15928 Eigenvalues --- 0.15961 0.15986 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16007 0.16010 0.16020 0.16028 Eigenvalues --- 0.16038 0.16076 0.16105 0.16147 0.16210 Eigenvalues --- 0.16303 0.16603 0.16752 0.16844 0.17130 Eigenvalues --- 0.17634 0.17798 0.18495 0.18757 0.19203 Eigenvalues --- 0.19454 0.19825 0.19967 0.20111 0.20179 Eigenvalues --- 0.20613 0.20702 0.21115 0.21684 0.22001 Eigenvalues --- 0.22356 0.22883 0.23488 0.23954 0.24787 Eigenvalues --- 0.24961 0.24992 0.24998 0.25014 0.25045 Eigenvalues --- 0.25124 0.25263 0.25384 0.25702 0.26043 Eigenvalues --- 0.26304 0.26721 0.26983 0.27217 0.27430 Eigenvalues --- 0.27517 0.27733 0.27867 0.27933 0.28244 Eigenvalues --- 0.28367 0.28523 0.29497 0.29646 0.30240 Eigenvalues --- 0.30499 0.30526 0.30559 0.30618 0.30641 Eigenvalues --- 0.30652 0.30683 0.30733 0.30823 0.30881 Eigenvalues --- 0.30946 0.31056 0.31119 0.31156 0.31199 Eigenvalues --- 0.31253 0.31443 0.31549 0.31600 0.31764 Eigenvalues --- 0.31785 0.31791 0.31867 0.31918 0.31930 Eigenvalues --- 0.31938 0.31942 0.32177 0.32284 0.33481 Eigenvalues --- 0.34727 0.35941 0.36420 0.37448 0.37762 Eigenvalues --- 0.38048 0.38319 0.39013 0.39637 0.40503 Eigenvalues --- 0.40854 0.40966 0.41027 0.41057 0.41426 Eigenvalues --- 0.42199 0.42561 0.42750 0.42920 0.43008 Eigenvalues --- 0.43601 0.44069 0.44092 0.44321 0.44528 Eigenvalues --- 0.44881 0.46660 0.47441 0.50840 0.51539 Eigenvalues --- 0.52187 0.52436 0.52760 0.53144 0.53305 Eigenvalues --- 0.53497 0.53542 0.53692 0.54072 0.54134 Eigenvalues --- 0.54187 0.54320 0.54701 0.56137 0.64435 Eigenvalues --- 0.67185 0.88290 0.89686 0.89994 0.91141 Eigenvalues --- 1.12457 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-4.61493950D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.68D-06 SmlDif= 1.00D-05 RMS Error= 0.4984771231D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.90939 0.12693 -0.02031 -0.01406 -0.00195 Iteration 1 RMS(Cart)= 0.00318415 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 ITry= 1 IFail=0 DXMaxC= 1.30D-02 DCOld= 1.00D+10 DXMaxT= 5.80D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53420 0.00002 0.00000 0.00001 0.00001 2.53421 R2 2.59787 0.00002 0.00000 0.00000 0.00000 2.59787 R3 2.82530 -0.00001 0.00000 0.00000 0.00000 2.82530 R4 2.88243 0.00003 0.00000 0.00009 0.00008 2.88251 R5 2.07405 0.00002 0.00000 0.00002 0.00002 2.07407 R6 2.75161 0.00001 0.00000 -0.00001 -0.00001 2.75160 R7 2.60554 0.00001 0.00000 -0.00001 -0.00001 2.60553 R8 2.92553 0.00003 0.00000 0.00002 0.00002 2.92554 R9 2.06824 0.00003 0.00000 0.00001 0.00000 2.06825 R10 2.67364 0.00002 0.00000 0.00006 0.00005 2.67370 R11 2.84123 0.00002 0.00000 0.00000 0.00000 2.84122 R12 2.07894 0.00002 0.00000 0.00002 0.00002 2.07895 R13 2.70105 -0.00008 0.00001 -0.00005 -0.00004 2.70100 R14 2.04753 0.00002 0.00000 0.00002 0.00001 2.04754 R15 2.71883 0.00000 0.00000 -0.00001 -0.00001 2.71882 R16 1.83567 -0.00001 0.00000 -0.00002 -0.00001 1.83566 R17 1.83610 -0.00001 0.00000 -0.00001 0.00000 1.83610 R18 2.54365 0.00001 0.00000 0.00002 0.00002 2.54367 R19 2.29087 0.00005 0.00000 0.00000 0.00000 2.29087 R20 2.72049 0.00001 0.00000 0.00001 0.00001 2.72050 R21 2.06531 0.00002 0.00000 0.00002 0.00002 2.06533 R22 2.06490 0.00002 0.00000 0.00001 0.00001 2.06491 R23 2.05873 0.00003 0.00000 0.00002 0.00002 2.05875 R24 2.91129 0.00000 0.00000 -0.00004 -0.00004 2.91125 R25 2.07134 0.00004 -0.00001 0.00004 0.00003 2.07137 R26 2.70230 0.00008 0.00000 0.00003 0.00004 2.70234 R27 2.91097 0.00005 0.00000 0.00002 0.00003 2.91100 R28 2.95065 0.00003 -0.00001 0.00021 0.00020 2.95085 R29 2.07131 0.00001 -0.00001 0.00002 0.00001 2.07132 R30 2.70462 0.00001 0.00000 0.00001 0.00002 2.70464 R31 2.64718 0.00012 0.00000 0.00013 0.00013 2.64731 R32 2.92428 -0.00003 0.00001 -0.00017 -0.00016 2.92412 R33 2.06657 0.00005 -0.00001 0.00007 0.00006 2.06663 R34 2.69093 -0.00007 0.00000 -0.00017 -0.00017 2.69076 R35 2.90184 -0.00003 0.00001 0.00003 0.00004 2.90188 R36 2.08054 0.00004 0.00000 0.00001 0.00001 2.08055 R37 2.65390 -0.00002 0.00000 -0.00003 -0.00002 2.65387 R38 2.06681 0.00003 -0.00001 0.00004 0.00003 2.06684 R39 2.70455 0.00010 0.00000 0.00016 0.00016 2.70471 R40 1.83390 -0.00003 0.00000 -0.00005 -0.00004 1.83385 R41 1.84441 0.00001 0.00000 -0.00001 -0.00001 1.84440 R42 2.51297 -0.00004 0.00000 0.00004 0.00004 2.51301 R43 2.28906 0.00010 0.00000 -0.00001 -0.00001 2.28905 R44 1.85867 0.00003 0.00000 0.00000 0.00000 1.85867 R45 2.90950 0.00008 0.00000 0.00014 0.00014 2.90964 R46 2.07548 0.00002 0.00000 0.00002 0.00002 2.07550 R47 2.69626 -0.00005 0.00001 -0.00020 -0.00019 2.69607 R48 2.87250 -0.00001 0.00000 -0.00001 0.00000 2.87249 R49 2.92249 -0.00002 0.00000 -0.00007 -0.00007 2.92242 R50 2.06639 0.00002 0.00000 0.00001 0.00001 2.06640 R51 2.68623 -0.00002 0.00000 -0.00008 -0.00008 2.68615 R52 2.66078 0.00003 -0.00001 0.00006 0.00005 2.66083 R53 2.88969 0.00003 -0.00001 0.00014 0.00012 2.88982 R54 2.07731 0.00003 0.00000 0.00000 0.00000 2.07731 R55 2.67911 0.00002 0.00000 0.00003 0.00003 2.67914 R56 2.96665 0.00003 0.00001 -0.00014 -0.00013 2.96652 R57 2.08251 0.00000 0.00000 -0.00003 -0.00003 2.08248 R58 2.65554 0.00004 -0.00001 0.00009 0.00008 2.65561 R59 2.05660 0.00001 0.00000 0.00000 -0.00001 2.05659 R60 2.71677 0.00009 0.00000 0.00012 0.00011 2.71689 R61 1.84097 0.00002 0.00000 -0.00001 -0.00001 1.84096 R62 1.84823 -0.00003 0.00000 -0.00003 -0.00003 1.84820 R63 2.52216 0.00002 0.00000 0.00004 0.00004 2.52220 R64 2.29844 0.00009 -0.00001 0.00003 0.00002 2.29846 R65 2.72896 0.00003 0.00000 -0.00002 -0.00002 2.72894 R66 2.05834 0.00002 0.00000 0.00002 0.00002 2.05835 R67 2.06395 0.00002 0.00000 0.00001 0.00001 2.06396 R68 2.06369 0.00002 0.00000 0.00003 0.00003 2.06371 R69 2.94465 0.00004 0.00000 0.00007 0.00007 2.94472 R70 2.06800 0.00002 0.00000 0.00001 0.00000 2.06801 R71 2.66613 -0.00004 0.00000 -0.00014 -0.00013 2.66599 R72 2.89941 0.00008 -0.00001 0.00015 0.00014 2.89955 R73 2.93732 -0.00005 0.00000 -0.00012 -0.00012 2.93720 R74 2.06455 0.00002 0.00000 0.00002 0.00001 2.06456 R75 2.73592 -0.00001 0.00000 -0.00021 -0.00020 2.73572 R76 2.60079 0.00004 -0.00001 0.00010 0.00010 2.60089 R77 2.90268 0.00002 -0.00001 0.00013 0.00012 2.90280 R78 2.07645 0.00003 0.00000 0.00004 0.00004 2.07649 R79 2.69315 0.00000 0.00000 -0.00003 -0.00003 2.69312 R80 2.89351 -0.00005 0.00000 -0.00007 -0.00007 2.89344 R81 2.07152 0.00004 0.00000 0.00003 0.00002 2.07154 R82 2.67286 0.00000 0.00000 0.00007 0.00007 2.67293 R83 2.07259 0.00002 0.00000 0.00000 0.00000 2.07259 R84 1.84235 0.00003 0.00000 0.00001 0.00001 1.84236 R85 1.83655 -0.00004 0.00000 -0.00004 -0.00004 1.83652 R86 1.85012 0.00000 0.00000 -0.00001 -0.00001 1.85011 R87 2.54828 0.00007 -0.00001 0.00010 0.00009 2.54837 R88 2.28758 0.00000 0.00000 -0.00004 -0.00004 2.28753 R89 2.72071 0.00000 0.00000 -0.00002 -0.00002 2.72070 R90 2.06466 0.00003 0.00000 0.00002 0.00002 2.06468 R91 2.05966 0.00003 0.00000 0.00003 0.00002 2.05969 R92 2.06646 0.00002 0.00000 0.00003 0.00002 2.06648 A1 2.15325 0.00001 0.00000 -0.00003 -0.00003 2.15322 A2 2.13179 0.00001 0.00000 0.00002 0.00002 2.13181 A3 1.99804 -0.00001 0.00000 0.00001 0.00001 1.99804 A4 1.91957 -0.00003 0.00001 -0.00007 -0.00006 1.91951 A5 1.89139 0.00002 0.00000 0.00002 0.00002 1.89141 A6 1.94310 0.00004 0.00000 0.00006 0.00006 1.94316 A7 1.88488 0.00000 -0.00002 0.00000 -0.00002 1.88486 A8 1.96349 0.00000 -0.00001 -0.00003 -0.00004 1.96345 A9 1.85816 -0.00003 0.00001 0.00003 0.00004 1.85820 A10 1.87705 0.00000 0.00000 0.00005 0.00006 1.87711 A11 1.89342 0.00001 0.00000 0.00005 0.00005 1.89347 A12 1.95721 0.00000 0.00000 0.00002 0.00002 1.95723 A13 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A14 1.95514 0.00000 0.00000 -0.00004 -0.00003 1.95510 A15 1.86621 -0.00001 0.00000 -0.00009 -0.00009 1.86612 A16 1.93281 0.00000 0.00000 0.00007 0.00007 1.93288 A17 1.87196 0.00001 0.00000 -0.00001 -0.00001 1.87195 A18 1.94529 0.00000 0.00000 0.00000 0.00000 1.94530 A19 1.90634 0.00000 0.00000 -0.00008 -0.00007 1.90627 A20 1.86925 0.00000 0.00000 0.00004 0.00004 1.86929 A21 1.93858 0.00000 0.00000 -0.00002 -0.00002 1.93856 A22 2.12675 0.00000 0.00000 0.00004 0.00004 2.12679 A23 2.06620 -0.00001 0.00000 -0.00002 -0.00002 2.06617 A24 2.09012 0.00000 0.00000 -0.00002 -0.00002 2.09011 A25 2.00495 -0.00001 0.00000 -0.00003 -0.00003 2.00492 A26 2.04999 -0.00005 0.00000 -0.00002 -0.00002 2.04997 A27 1.87988 -0.00001 0.00001 -0.00006 -0.00006 1.87983 A28 1.88181 0.00001 0.00000 0.00000 0.00000 1.88181 A29 1.94558 0.00000 0.00000 0.00001 0.00001 1.94559 A30 2.16239 0.00001 0.00000 0.00002 0.00001 2.16241 A31 2.17521 -0.00001 0.00001 -0.00003 -0.00002 2.17519 A32 2.01627 0.00000 0.00000 0.00001 0.00001 2.01627 A33 1.92546 -0.00001 0.00000 -0.00002 -0.00002 1.92544 A34 1.92443 0.00000 0.00000 0.00001 0.00001 1.92444 A35 1.83718 -0.00001 0.00000 0.00001 0.00001 1.83720 A36 1.90533 0.00001 0.00000 0.00000 0.00000 1.90534 A37 1.93607 0.00001 0.00000 -0.00001 -0.00001 1.93606 A38 1.93484 0.00000 0.00000 0.00000 0.00000 1.93484 A39 1.88456 0.00001 -0.00003 -0.00001 -0.00004 1.88453 A40 1.96752 0.00000 0.00003 -0.00002 0.00001 1.96752 A41 1.93020 -0.00004 -0.00002 0.00011 0.00009 1.93029 A42 1.83620 -0.00001 -0.00002 0.00000 -0.00002 1.83618 A43 1.85870 -0.00001 0.00000 -0.00015 -0.00015 1.85856 A44 1.97841 0.00004 0.00003 0.00005 0.00008 1.97849 A45 1.89273 -0.00001 -0.00001 -0.00021 -0.00023 1.89250 A46 1.92720 -0.00002 0.00001 0.00016 0.00017 1.92737 A47 1.95487 -0.00006 0.00001 0.00009 0.00009 1.95496 A48 1.90261 -0.00001 0.00000 0.00002 0.00003 1.90264 A49 1.85470 0.00001 0.00000 -0.00009 -0.00008 1.85462 A50 1.92935 0.00008 -0.00001 0.00002 0.00001 1.92935 A51 1.92934 0.00002 0.00003 -0.00007 -0.00004 1.92930 A52 1.87334 0.00000 0.00001 -0.00024 -0.00023 1.87311 A53 1.97525 -0.00006 0.00001 -0.00007 -0.00006 1.97519 A54 1.90294 -0.00001 0.00000 -0.00004 -0.00004 1.90290 A55 1.94321 0.00003 -0.00001 0.00024 0.00023 1.94344 A56 1.83486 0.00001 -0.00003 0.00016 0.00013 1.83499 A57 1.90722 0.00002 0.00002 -0.00011 -0.00009 1.90713 A58 1.86866 0.00000 0.00000 0.00004 0.00004 1.86870 A59 1.98925 -0.00002 -0.00002 0.00004 0.00002 1.98926 A60 1.85028 -0.00001 0.00000 -0.00004 -0.00004 1.85024 A61 2.00115 -0.00001 0.00000 0.00004 0.00004 2.00119 A62 1.83574 0.00002 0.00000 0.00004 0.00004 1.83578 A63 1.89049 0.00001 0.00001 -0.00005 -0.00004 1.89045 A64 1.92514 0.00000 0.00001 0.00016 0.00017 1.92531 A65 1.91332 -0.00002 -0.00002 -0.00001 -0.00003 1.91329 A66 1.89532 0.00000 0.00002 -0.00011 -0.00009 1.89523 A67 1.91014 0.00000 -0.00002 0.00010 0.00008 1.91021 A68 1.92888 0.00000 0.00000 -0.00009 -0.00009 1.92880 A69 1.99501 0.00001 0.00002 0.00013 0.00016 1.99516 A70 2.12493 0.00012 -0.00002 0.00015 0.00013 2.12506 A71 1.90371 -0.00001 0.00000 0.00018 0.00018 1.90388 A72 1.91044 -0.00002 0.00001 -0.00008 -0.00007 1.91037 A73 2.04402 0.00007 0.00001 0.00001 0.00002 2.04404 A74 2.09333 -0.00005 -0.00001 0.00003 0.00002 2.09336 A75 2.14545 -0.00002 0.00000 -0.00003 -0.00003 2.14542 A76 1.96613 0.00004 0.00001 0.00002 0.00002 1.96615 A77 1.87540 0.00000 -0.00001 -0.00002 -0.00002 1.87537 A78 1.93481 0.00000 0.00000 0.00015 0.00016 1.93497 A79 1.95712 0.00002 0.00001 -0.00008 -0.00008 1.95704 A80 1.91445 0.00001 -0.00001 0.00015 0.00013 1.91459 A81 1.85814 -0.00001 0.00000 -0.00010 -0.00010 1.85804 A82 1.92151 -0.00002 0.00001 -0.00010 -0.00010 1.92141 A83 1.93477 0.00000 0.00000 -0.00008 -0.00008 1.93469 A84 1.97552 0.00002 -0.00002 0.00013 0.00011 1.97563 A85 1.84831 0.00001 0.00001 -0.00003 -0.00002 1.84829 A86 1.83023 0.00000 0.00000 0.00009 0.00009 1.83033 A87 1.93382 0.00000 -0.00001 0.00005 0.00004 1.93386 A88 1.94327 -0.00003 0.00001 -0.00016 -0.00015 1.94311 A89 1.91763 -0.00001 -0.00003 0.00013 0.00011 1.91774 A90 1.87271 0.00001 0.00001 -0.00008 -0.00008 1.87263 A91 1.95990 0.00000 0.00001 -0.00002 -0.00001 1.95989 A92 1.88971 0.00000 0.00000 0.00002 0.00002 1.88973 A93 1.88449 0.00000 -0.00001 0.00004 0.00003 1.88452 A94 1.93845 -0.00001 0.00002 -0.00008 -0.00007 1.93838 A95 1.93260 -0.00001 -0.00003 0.00011 0.00008 1.93268 A96 1.88135 0.00000 0.00000 -0.00008 -0.00008 1.88127 A97 1.84693 0.00000 -0.00002 0.00005 0.00004 1.84697 A98 1.88726 0.00001 0.00001 0.00002 0.00003 1.88729 A99 1.96909 0.00002 0.00002 0.00014 0.00016 1.96924 A100 1.94503 -0.00002 0.00002 -0.00026 -0.00024 1.94479 A101 1.89093 0.00002 0.00000 -0.00013 -0.00013 1.89080 A102 1.92284 0.00001 0.00006 0.00018 0.00024 1.92308 A103 1.92539 0.00000 -0.00002 0.00001 -0.00001 1.92538 A104 1.92146 -0.00002 -0.00002 0.00008 0.00006 1.92152 A105 1.88378 0.00002 -0.00001 -0.00013 -0.00014 1.88364 A106 1.91886 -0.00001 -0.00001 -0.00002 -0.00003 1.91883 A107 1.98996 0.00000 -0.00001 0.00016 0.00014 1.99010 A108 2.07048 -0.00008 0.00000 -0.00003 -0.00003 2.07045 A109 1.87065 0.00003 0.00001 0.00000 0.00001 1.87066 A110 1.85132 -0.00001 -0.00001 -0.00017 -0.00019 1.85113 A111 1.97464 0.00001 0.00001 0.00001 0.00002 1.97466 A112 2.14903 -0.00004 0.00000 -0.00008 -0.00007 2.14896 A113 2.15770 0.00003 -0.00001 0.00007 0.00006 2.15776 A114 2.02287 0.00006 -0.00001 0.00003 0.00003 2.02290 A115 1.83468 -0.00001 0.00000 0.00002 0.00002 1.83470 A116 1.92364 0.00001 0.00000 0.00006 0.00006 1.92369 A117 1.92132 0.00000 0.00000 0.00001 0.00001 1.92133 A118 1.93793 0.00000 0.00000 0.00000 0.00000 1.93793 A119 1.93543 0.00001 0.00000 -0.00001 -0.00001 1.93542 A120 1.90994 -0.00001 0.00000 -0.00007 -0.00007 1.90987 A121 1.88292 -0.00001 0.00000 0.00001 0.00001 1.88294 A122 1.97837 -0.00001 0.00000 -0.00003 -0.00003 1.97834 A123 1.90884 0.00003 -0.00001 -0.00003 -0.00004 1.90880 A124 1.84505 0.00001 0.00000 0.00002 0.00002 1.84506 A125 1.88471 -0.00003 0.00001 -0.00015 -0.00014 1.88457 A126 1.95917 0.00000 0.00000 0.00017 0.00018 1.95935 A127 1.93433 -0.00001 0.00000 -0.00009 -0.00009 1.93424 A128 1.90864 0.00001 0.00001 -0.00012 -0.00011 1.90853 A129 1.95664 -0.00005 0.00000 -0.00014 -0.00014 1.95650 A130 1.88714 0.00001 -0.00001 0.00024 0.00023 1.88737 A131 1.88509 0.00003 0.00000 0.00003 0.00003 1.88512 A132 1.89018 0.00001 0.00000 0.00010 0.00010 1.89027 A133 1.94178 -0.00001 0.00000 0.00003 0.00003 1.94180 A134 1.89874 0.00002 0.00000 0.00000 0.00000 1.89873 A135 1.89206 -0.00005 0.00001 -0.00027 -0.00025 1.89181 A136 1.90710 0.00000 0.00000 -0.00003 -0.00003 1.90707 A137 1.90992 0.00006 -0.00001 0.00021 0.00020 1.91012 A138 1.91408 -0.00001 0.00000 0.00007 0.00006 1.91414 A139 1.92258 -0.00001 0.00000 -0.00001 -0.00001 1.92258 A140 1.86214 0.00000 0.00000 -0.00003 -0.00003 1.86211 A141 1.94847 0.00000 0.00000 -0.00004 -0.00004 1.94843 A142 1.85578 0.00000 0.00000 0.00005 0.00005 1.85583 A143 2.02406 0.00000 0.00000 0.00005 0.00004 2.02410 A144 1.83933 0.00001 0.00000 -0.00002 -0.00001 1.83932 A145 1.87387 0.00004 0.00000 -0.00001 -0.00001 1.87386 A146 1.96772 -0.00004 0.00001 -0.00016 -0.00015 1.96757 A147 1.89962 0.00000 0.00000 0.00002 0.00001 1.89963 A148 1.86886 -0.00001 0.00000 -0.00003 -0.00003 1.86884 A149 1.92178 0.00000 0.00000 0.00003 0.00003 1.92181 A150 1.93090 0.00001 -0.00001 0.00015 0.00014 1.93104 A151 2.01497 -0.00001 0.00000 -0.00008 -0.00008 2.01490 A152 1.85788 0.00001 -0.00001 0.00008 0.00007 1.85795 A153 1.85420 0.00001 0.00000 0.00006 0.00006 1.85426 A154 1.88759 0.00001 0.00000 -0.00004 -0.00003 1.88756 A155 1.91858 -0.00002 0.00000 -0.00012 -0.00012 1.91846 A156 2.19626 0.00007 -0.00001 0.00016 0.00014 2.19641 A157 2.16796 -0.00005 0.00001 -0.00007 -0.00006 2.16790 A158 2.01580 0.00001 0.00000 0.00002 0.00002 2.01582 A159 1.92640 -0.00001 0.00000 -0.00001 -0.00001 1.92639 A160 1.84245 0.00000 0.00000 0.00001 0.00002 1.84246 A161 1.92788 0.00001 0.00000 0.00006 0.00005 1.92794 A162 1.93306 0.00000 0.00000 -0.00001 -0.00001 1.93305 A163 1.90277 0.00000 0.00000 -0.00001 -0.00001 1.90276 A164 1.93102 0.00000 0.00000 -0.00005 -0.00005 1.93097 D1 -0.01465 0.00001 0.00000 0.00009 0.00008 -0.01456 D2 3.11043 0.00000 0.00000 0.00007 0.00008 3.11050 D3 3.11030 0.00001 0.00000 -0.00007 -0.00006 3.11024 D4 -0.04781 0.00000 0.00001 -0.00008 -0.00007 -0.04788 D5 -0.34475 0.00000 0.00001 -0.00033 -0.00032 -0.34507 D6 2.81233 0.00000 0.00000 -0.00019 -0.00019 2.81214 D7 3.11220 -0.00002 -0.00010 -0.00025 -0.00035 3.11184 D8 -0.03015 0.00002 0.00001 0.00058 0.00059 -0.02956 D9 -0.04467 -0.00001 -0.00010 -0.00039 -0.00049 -0.04516 D10 3.09616 0.00002 0.00002 0.00044 0.00046 3.09662 D11 0.92185 0.00000 -0.00001 0.00013 0.00012 0.92197 D12 -1.14716 0.00000 -0.00001 0.00007 0.00006 -1.14710 D13 3.07885 0.00000 -0.00001 0.00014 0.00013 3.07898 D14 -1.13499 0.00001 0.00000 0.00016 0.00016 -1.13482 D15 3.07919 0.00000 0.00000 0.00010 0.00010 3.07929 D16 1.02202 0.00000 0.00000 0.00017 0.00017 1.02219 D17 3.11033 0.00001 -0.00001 0.00008 0.00007 3.11040 D18 1.04131 0.00001 -0.00001 0.00002 0.00001 1.04133 D19 -1.01586 0.00001 -0.00001 0.00009 0.00008 -1.01578 D20 0.92332 -0.00001 -0.00001 0.00019 0.00019 0.92351 D21 -1.15552 0.00002 -0.00001 0.00027 0.00026 -1.15527 D22 3.01520 0.00003 0.00000 0.00029 0.00029 3.01548 D23 -2.78136 0.00000 -0.00007 -0.00014 -0.00020 -2.78156 D24 -0.61755 -0.00001 -0.00006 -0.00021 -0.00027 -0.61782 D25 1.44380 -0.00003 -0.00007 -0.00021 -0.00028 1.44352 D26 0.78033 -0.00001 0.00000 -0.00037 -0.00036 0.77996 D27 2.85901 -0.00001 0.00001 -0.00043 -0.00042 2.85859 D28 -1.29876 -0.00001 0.00001 -0.00046 -0.00046 -1.29922 D29 2.83603 0.00000 0.00000 -0.00027 -0.00027 2.83576 D30 -1.36847 0.00000 0.00001 -0.00033 -0.00033 -1.36880 D31 0.75694 0.00000 0.00001 -0.00037 -0.00036 0.75657 D32 -1.37794 -0.00001 0.00000 -0.00041 -0.00041 -1.37835 D33 0.70074 -0.00001 0.00001 -0.00047 -0.00046 0.70028 D34 2.82615 -0.00001 0.00001 -0.00051 -0.00050 2.82566 D35 -0.74259 0.00001 -0.00004 0.00066 0.00062 -0.74197 D36 1.36999 0.00000 -0.00003 0.00072 0.00068 1.37068 D37 -2.81587 0.00000 -0.00003 0.00064 0.00061 -2.81527 D38 -0.23162 -0.00001 0.00000 0.00026 0.00026 -0.23136 D39 2.92671 0.00000 0.00000 0.00027 0.00026 2.92697 D40 -2.28943 -0.00002 0.00000 0.00027 0.00027 -2.28916 D41 0.86890 0.00000 -0.00001 0.00029 0.00028 0.86918 D42 1.89278 -0.00001 0.00000 0.00032 0.00032 1.89310 D43 -1.23207 0.00000 -0.00001 0.00034 0.00033 -1.23174 D44 -1.22476 0.00000 0.00000 -0.00010 -0.00009 -1.22486 D45 2.94188 0.00000 0.00001 -0.00021 -0.00020 2.94168 D46 0.86158 0.00000 0.00000 -0.00012 -0.00012 0.86145 D47 2.38324 0.00001 -0.00018 0.00118 0.00100 2.38424 D48 -1.82781 0.00002 -0.00014 0.00111 0.00097 -1.82685 D49 0.30001 0.00001 -0.00015 0.00109 0.00095 0.30096 D50 -3.13295 0.00002 0.00005 0.00043 0.00049 -3.13246 D51 0.00941 -0.00001 -0.00006 -0.00041 -0.00047 0.00894 D52 -1.06525 0.00000 0.00000 -0.00002 -0.00002 -1.06527 D53 1.04064 0.00000 0.00000 -0.00002 -0.00002 1.04062 D54 3.12829 0.00000 0.00000 -0.00001 -0.00001 3.12828 D55 -2.76083 0.00001 0.00012 0.00059 0.00071 -2.76011 D56 1.43144 0.00001 0.00009 0.00049 0.00058 1.43202 D57 -0.67559 0.00001 0.00009 0.00061 0.00070 -0.67489 D58 1.50161 0.00002 0.00015 0.00060 0.00075 1.50236 D59 -0.58931 0.00001 0.00012 0.00051 0.00062 -0.58869 D60 -2.69634 0.00001 0.00011 0.00062 0.00074 -2.69560 D61 -0.73352 -0.00001 0.00010 0.00046 0.00057 -0.73296 D62 -2.82445 -0.00002 0.00007 0.00037 0.00044 -2.82401 D63 1.35171 -0.00002 0.00007 0.00048 0.00055 1.35226 D64 -0.53998 0.00000 -0.00006 -0.00053 -0.00059 -0.54057 D65 -2.58950 -0.00001 -0.00003 -0.00051 -0.00054 -2.59004 D66 1.66965 -0.00002 -0.00003 -0.00036 -0.00039 1.66926 D67 2.33080 0.00000 0.00003 0.00068 0.00071 2.33151 D68 -0.83973 0.00001 -0.00001 0.00128 0.00128 -0.83845 D69 -1.90907 0.00000 -0.00001 0.00064 0.00063 -1.90844 D70 1.20359 0.00000 -0.00005 0.00124 0.00120 1.20478 D71 0.10162 0.00000 -0.00002 0.00058 0.00056 0.10218 D72 -3.06891 0.00001 -0.00005 0.00118 0.00113 -3.06778 D73 1.54741 0.00000 0.00010 0.00152 0.00163 1.54904 D74 -0.52603 0.00000 0.00009 0.00175 0.00183 -0.52420 D75 -2.54246 0.00002 0.00012 0.00174 0.00186 -2.54060 D76 -0.53618 0.00003 0.00010 0.00153 0.00163 -0.53454 D77 -2.60961 0.00003 0.00008 0.00175 0.00184 -2.60777 D78 1.65714 0.00005 0.00012 0.00174 0.00186 1.65900 D79 -2.69454 -0.00002 0.00010 0.00133 0.00143 -2.69311 D80 1.51521 -0.00003 0.00008 0.00156 0.00164 1.51685 D81 -0.50122 -0.00001 0.00012 0.00155 0.00166 -0.49956 D82 1.15145 -0.00004 -0.00006 -0.00050 -0.00056 1.15089 D83 -0.92614 -0.00001 -0.00006 -0.00035 -0.00040 -0.92655 D84 -2.95868 -0.00007 -0.00006 -0.00026 -0.00032 -2.95900 D85 1.85669 -0.00001 0.00015 -0.00118 -0.00103 1.85566 D86 -2.36253 -0.00004 0.00013 -0.00144 -0.00131 -2.36384 D87 -0.30047 0.00000 0.00013 -0.00146 -0.00132 -0.30180 D88 -0.54031 -0.00002 -0.00004 -0.00151 -0.00155 -0.54186 D89 1.45630 -0.00003 -0.00002 -0.00159 -0.00161 1.45468 D90 -2.80460 -0.00001 -0.00004 -0.00150 -0.00153 -2.80614 D91 1.51505 -0.00001 -0.00001 -0.00186 -0.00187 1.51318 D92 -2.77152 -0.00002 0.00000 -0.00194 -0.00194 -2.77346 D93 -0.74923 0.00000 -0.00001 -0.00185 -0.00186 -0.75110 D94 -2.75156 0.00001 -0.00006 -0.00155 -0.00161 -2.75317 D95 -0.75495 0.00001 -0.00004 -0.00163 -0.00168 -0.75663 D96 1.26733 0.00003 -0.00006 -0.00154 -0.00160 1.26574 D97 -1.51698 -0.00002 0.00018 -0.00296 -0.00278 -1.51976 D98 0.66888 -0.00001 0.00022 -0.00291 -0.00269 0.66619 D99 2.72699 0.00000 0.00019 -0.00273 -0.00254 2.72445 D100 -0.94476 -0.00001 -0.00011 0.00063 0.00052 -0.94424 D101 1.12442 0.00000 -0.00008 0.00060 0.00051 1.12494 D102 -3.06336 0.00000 -0.00010 0.00060 0.00050 -3.06286 D103 -2.95322 -0.00002 -0.00012 0.00066 0.00054 -2.95268 D104 -0.88404 0.00000 -0.00009 0.00062 0.00053 -0.88350 D105 1.21137 0.00000 -0.00010 0.00062 0.00052 1.21189 D106 1.31301 -0.00003 -0.00012 0.00062 0.00050 1.31351 D107 -2.90099 -0.00001 -0.00009 0.00058 0.00049 -2.90050 D108 -0.80558 -0.00001 -0.00011 0.00058 0.00048 -0.80511 D109 1.34590 -0.00001 -0.00001 -0.00122 -0.00123 1.34467 D110 -0.87049 -0.00002 -0.00002 -0.00113 -0.00115 -0.87165 D111 -2.89584 -0.00001 -0.00003 -0.00112 -0.00115 -2.89699 D112 2.25048 0.00005 0.00002 -0.00021 -0.00019 2.25030 D113 -1.92980 0.00003 0.00003 -0.00008 -0.00005 -1.92986 D114 0.19192 0.00002 0.00004 0.00002 0.00007 0.19199 D115 -0.02055 -0.00001 -0.00001 0.00052 0.00051 -0.02004 D116 -3.13227 -0.00001 0.00002 -0.00010 -0.00008 -3.13235 D117 -2.76570 0.00000 0.00007 0.00034 0.00041 -2.76528 D118 1.41373 0.00000 0.00001 0.00015 0.00016 1.41390 D119 -0.68078 0.00002 0.00004 0.00021 0.00025 -0.68053 D120 1.42571 -0.00001 0.00009 0.00008 0.00017 1.42588 D121 -0.67805 -0.00001 0.00003 -0.00011 -0.00008 -0.67813 D122 -2.77256 0.00000 0.00006 -0.00005 0.00001 -2.77255 D123 -0.72971 0.00000 0.00007 0.00016 0.00024 -0.72947 D124 -2.83346 0.00000 0.00001 -0.00003 -0.00002 -2.83348 D125 1.35521 0.00001 0.00004 0.00003 0.00007 1.35528 D126 1.18346 0.00001 0.00002 -0.00046 -0.00044 1.18302 D127 -0.88482 0.00001 0.00003 -0.00062 -0.00059 -0.88541 D128 -2.92398 0.00003 0.00003 -0.00053 -0.00050 -2.92448 D129 2.45384 0.00001 0.00000 -0.00049 -0.00049 2.45335 D130 -0.75029 -0.00002 0.00001 -0.00039 -0.00038 -0.75068 D131 -1.78301 0.00001 0.00000 -0.00061 -0.00062 -1.78363 D132 1.29604 -0.00002 0.00000 -0.00051 -0.00051 1.29553 D133 0.29097 0.00000 -0.00001 -0.00055 -0.00057 0.29041 D134 -2.91316 -0.00002 -0.00001 -0.00045 -0.00046 -2.91362 D135 1.44531 0.00000 -0.00007 0.00007 0.00000 1.44531 D136 -0.60545 0.00000 -0.00006 0.00002 -0.00004 -0.60549 D137 -2.74023 0.00000 -0.00009 0.00020 0.00010 -2.74013 D138 -0.60555 -0.00002 -0.00006 -0.00007 -0.00014 -0.60569 D139 -2.65631 -0.00001 -0.00006 -0.00012 -0.00017 -2.65649 D140 1.49210 -0.00001 -0.00008 0.00005 -0.00003 1.49206 D141 -2.73929 0.00001 -0.00007 0.00007 0.00000 -2.73929 D142 1.49313 0.00001 -0.00007 0.00002 -0.00004 1.49309 D143 -0.64164 0.00001 -0.00009 0.00020 0.00010 -0.64154 D144 -0.48571 0.00000 0.00001 0.00049 0.00050 -0.48521 D145 -2.59680 -0.00001 0.00001 0.00046 0.00048 -2.59632 D146 1.59414 0.00000 0.00002 0.00043 0.00045 1.59459 D147 -2.68141 -0.00001 0.00000 -0.00011 -0.00010 -2.68151 D148 -0.58220 0.00000 0.00001 -0.00019 -0.00018 -0.58238 D149 1.44758 -0.00002 0.00001 -0.00015 -0.00014 1.44744 D150 1.02393 0.00000 0.00011 -0.00050 -0.00038 1.02354 D151 3.08507 0.00000 0.00010 -0.00045 -0.00035 3.08472 D152 -1.11525 -0.00002 0.00011 -0.00076 -0.00064 -1.11589 D153 3.06407 0.00000 0.00011 -0.00051 -0.00040 3.06367 D154 -1.15797 0.00001 0.00010 -0.00047 -0.00037 -1.15834 D155 0.92490 -0.00002 0.00011 -0.00077 -0.00067 0.92423 D156 -1.11889 0.00000 0.00012 -0.00058 -0.00046 -1.11934 D157 0.94226 0.00000 0.00011 -0.00053 -0.00042 0.94183 D158 3.02513 -0.00002 0.00012 -0.00084 -0.00072 3.02441 D159 0.85203 0.00000 -0.00003 0.00066 0.00063 0.85265 D160 2.96878 -0.00001 -0.00006 0.00084 0.00077 2.96956 D161 -1.24503 -0.00001 -0.00006 0.00083 0.00078 -1.24425 D162 -2.46157 0.00000 -0.00011 0.00050 0.00039 -2.46118 D163 -0.37713 0.00000 -0.00009 0.00050 0.00042 -0.37672 D164 1.69602 0.00000 -0.00012 0.00038 0.00026 1.69628 D165 1.76408 0.00000 -0.00009 0.00051 0.00042 1.76450 D166 -2.43467 0.00001 -0.00007 0.00052 0.00044 -2.43423 D167 -0.36152 0.00001 -0.00010 0.00039 0.00029 -0.36123 D168 -0.39522 0.00001 -0.00014 0.00073 0.00059 -0.39463 D169 1.68921 0.00002 -0.00011 0.00074 0.00062 1.68984 D170 -2.52082 0.00002 -0.00015 0.00061 0.00047 -2.52036 D171 3.09399 0.00004 0.00006 0.00093 0.00099 3.09498 D172 0.97824 0.00003 0.00009 0.00068 0.00077 0.97902 D173 -1.14880 0.00002 0.00006 0.00074 0.00080 -1.14800 D174 2.74313 0.00003 0.00008 0.00009 0.00017 2.74330 D175 -1.48595 0.00003 0.00008 -0.00004 0.00004 -1.48591 D176 0.66330 0.00001 0.00008 0.00005 0.00013 0.66343 D177 3.10874 -0.00001 0.00000 0.00016 0.00015 3.10890 D178 0.03005 0.00002 -0.00001 0.00006 0.00005 0.03010 D179 3.13562 0.00000 -0.00004 0.00066 0.00063 3.13624 D180 -1.05812 0.00000 -0.00004 0.00070 0.00066 -1.05745 D181 1.05032 0.00000 -0.00004 0.00066 0.00062 1.05094 D182 -2.56118 -0.00001 0.00002 -0.00065 -0.00063 -2.56181 D183 1.60459 0.00001 0.00001 -0.00044 -0.00043 1.60416 D184 -0.49564 0.00001 0.00001 -0.00062 -0.00061 -0.49624 D185 1.68525 -0.00001 0.00002 -0.00067 -0.00064 1.68461 D186 -0.43216 0.00001 0.00001 -0.00046 -0.00044 -0.43260 D187 -2.53239 0.00001 0.00002 -0.00063 -0.00062 -2.53301 D188 -0.51536 -0.00003 0.00003 -0.00084 -0.00082 -0.51618 D189 -2.63277 -0.00001 0.00002 -0.00064 -0.00062 -2.63339 D190 1.55018 -0.00001 0.00002 -0.00081 -0.00079 1.54939 D191 -0.68520 -0.00002 0.00000 0.00022 0.00022 -0.68498 D192 -2.74408 -0.00002 0.00000 0.00021 0.00021 -2.74387 D193 1.48840 0.00001 -0.00001 0.00029 0.00028 1.48868 D194 -1.41259 0.00002 0.00010 0.00152 0.00162 -1.41098 D195 1.70007 0.00000 0.00002 0.00039 0.00042 1.70048 D196 0.63210 0.00002 0.00010 0.00143 0.00153 0.63363 D197 -2.53843 -0.00001 0.00003 0.00030 0.00033 -2.53810 D198 2.65904 0.00001 0.00010 0.00146 0.00156 2.66059 D199 -0.51149 -0.00001 0.00003 0.00033 0.00036 -0.51113 D200 1.71999 0.00000 0.00003 -0.00080 -0.00076 1.71922 D201 -0.38177 0.00000 0.00003 -0.00077 -0.00074 -0.38251 D202 -2.46227 0.00003 0.00003 -0.00069 -0.00066 -2.46293 D203 -0.35882 -0.00001 0.00004 -0.00096 -0.00093 -0.35975 D204 -2.46058 -0.00001 0.00004 -0.00094 -0.00090 -2.46148 D205 1.74210 0.00001 0.00004 -0.00086 -0.00083 1.74128 D206 -2.45542 0.00000 0.00003 -0.00092 -0.00088 -2.45630 D207 1.72601 0.00000 0.00003 -0.00089 -0.00086 1.72515 D208 -0.35449 0.00003 0.00003 -0.00081 -0.00078 -0.35528 D209 1.12058 0.00003 -0.00003 0.00054 0.00051 1.12109 D210 -0.98721 0.00003 -0.00003 0.00058 0.00055 -0.98667 D211 -3.02574 -0.00001 -0.00002 0.00035 0.00033 -3.02541 D212 0.58446 0.00002 -0.00005 0.00152 0.00147 0.58593 D213 2.72048 0.00000 -0.00005 0.00133 0.00128 2.72177 D214 -1.52285 0.00003 -0.00006 0.00169 0.00163 -1.52123 D215 -0.70151 -0.00001 -0.00003 0.00077 0.00074 -0.70076 D216 1.30575 -0.00002 -0.00003 0.00080 0.00078 1.30653 D217 -2.97654 -0.00001 -0.00002 0.00074 0.00072 -2.97581 D218 1.39531 0.00000 -0.00003 0.00076 0.00073 1.39604 D219 -2.88062 -0.00001 -0.00003 0.00079 0.00076 -2.87985 D220 -0.87972 0.00000 -0.00003 0.00074 0.00071 -0.87901 D221 -2.79186 0.00002 -0.00004 0.00095 0.00091 -2.79095 D222 -0.78460 0.00002 -0.00004 0.00098 0.00094 -0.78366 D223 1.21629 0.00002 -0.00003 0.00092 0.00089 1.21718 D224 -2.82206 -0.00001 0.00005 -0.00166 -0.00161 -2.82367 D225 -0.70143 -0.00002 0.00005 -0.00167 -0.00161 -0.70304 D226 1.39031 0.00001 0.00005 -0.00154 -0.00149 1.38882 D227 -0.94183 -0.00002 0.00000 0.00002 0.00002 -0.94180 D228 1.11523 0.00001 0.00000 -0.00009 -0.00009 1.11514 D229 -3.07355 0.00000 0.00000 0.00001 0.00001 -3.07354 D230 -2.95310 -0.00001 0.00000 0.00004 0.00004 -2.95306 D231 -0.89605 0.00001 0.00000 -0.00008 -0.00008 -0.89612 D232 1.19836 0.00001 0.00001 0.00002 0.00003 1.19839 D233 1.29227 -0.00002 0.00000 0.00000 0.00000 1.29227 D234 -2.93386 0.00001 0.00000 -0.00012 -0.00012 -2.93398 D235 -0.83946 0.00000 0.00000 -0.00002 -0.00001 -0.83947 D236 1.16507 0.00000 -0.00001 0.00009 0.00008 1.16515 D237 -1.05621 0.00000 -0.00001 0.00009 0.00008 -1.05612 D238 -3.10318 0.00000 -0.00001 0.00002 0.00001 -3.10317 D239 3.09086 0.00000 -0.00006 -0.00027 -0.00033 3.09053 D240 -0.02237 0.00002 0.00001 0.00083 0.00084 -0.02153 D241 1.04340 0.00000 0.00001 -0.00042 -0.00041 1.04299 D242 3.13304 0.00000 0.00001 -0.00042 -0.00041 3.13263 D243 -1.06215 -0.00001 0.00001 -0.00044 -0.00043 -1.06257 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.012951 0.001800 NO RMS Displacement 0.003184 0.001200 NO Predicted change in Energy=-6.193796D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 07:09:44 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.381033 -0.191027 -0.771827 2 6 0 5.553977 0.757913 0.434556 3 6 0 5.802443 2.065889 -0.309879 4 6 0 7.334682 2.267997 -0.399913 5 6 0 8.018274 0.988700 -0.795698 6 1 0 5.356349 2.882949 0.265686 7 1 0 7.518480 3.030525 -1.171319 8 1 0 9.059231 1.005836 -1.095888 9 1 0 6.095845 0.760862 1.389012 10 8 0 6.073123 -0.336072 -0.374060 11 8 0 4.205293 0.520032 0.594295 12 8 0 5.189917 2.078254 -1.585217 13 1 0 5.340820 1.210020 -1.993864 14 8 0 7.884292 2.666549 0.857867 15 1 0 7.589903 3.575104 1.036498 16 6 0 8.042419 -1.461195 -1.201385 17 8 0 7.221496 -2.517943 -1.055710 18 8 0 9.176137 -1.522993 -1.626212 19 6 0 7.776441 -3.791325 -1.433936 20 1 0 8.049454 -3.787082 -2.492204 21 1 0 8.664005 -4.010147 -0.835317 22 1 0 6.988003 -4.517271 -1.238364 23 6 0 2.600401 0.208998 2.373029 24 6 0 1.435822 -0.262869 0.323668 25 6 0 2.305514 -1.507171 -0.041979 26 6 0 3.395676 -1.741806 1.030808 27 6 0 3.811309 -0.392431 1.634566 28 1 0 2.546863 -0.251739 3.366177 29 1 0 2.788025 -1.296835 -1.000588 30 1 0 2.926627 -2.309210 1.849465 31 1 0 4.637658 -0.525812 2.338548 32 1 0 1.907852 0.628222 -0.105948 33 8 0 1.356009 -0.109177 1.744384 34 8 0 0.153534 -0.335843 -0.235721 35 8 0 1.534818 -2.683711 -0.263873 36 1 0 1.392943 -3.134615 0.583651 37 8 0 4.463767 -2.541963 0.593559 38 1 0 5.055779 -2.012370 0.026408 39 6 0 2.800545 1.719132 2.601877 40 8 0 1.776903 2.516991 2.312013 41 8 0 3.846150 2.128384 3.056299 42 6 0 -2.067514 0.447855 0.272689 43 6 0 -3.608929 -1.013228 -0.821179 44 6 0 -3.087778 -2.045264 0.205904 45 6 0 -1.558562 -2.048719 0.209413 46 6 0 -1.000377 -0.624113 0.560471 47 1 0 -2.757778 0.463100 1.126844 48 1 0 -3.433950 -3.035818 -0.121740 49 1 0 -1.225263 -2.749966 0.991440 50 1 0 -0.751540 -0.573391 1.618728 51 1 0 -3.619632 -1.438116 -1.828689 52 8 0 -2.786321 0.141699 -0.921066 53 8 0 -4.912122 -0.679470 -0.405362 54 8 0 -3.527679 -1.761980 1.523565 55 1 0 -4.488259 -1.605949 1.478953 56 8 0 -1.173425 -2.485245 -1.069632 57 1 0 -0.196265 -2.447401 -1.085618 58 6 0 -1.468234 1.841606 0.178365 59 8 0 -2.014806 2.583294 -0.787322 60 8 0 -0.625623 2.256528 0.951162 61 6 0 -1.518345 3.934465 -0.902482 62 1 0 -2.070971 4.370326 -1.733781 63 1 0 -1.703324 4.484724 0.022666 64 1 0 -0.446330 3.923648 -1.110534 65 6 0 -7.282463 -0.487814 -0.826371 66 6 0 -6.946404 1.445357 0.584656 67 6 0 -5.864591 2.062895 -0.344955 68 6 0 -5.748128 1.279387 -1.661064 69 6 0 -5.854312 -0.224043 -1.391207 70 1 0 -7.938271 -0.727096 -1.669132 71 1 0 -4.897183 2.042849 0.175769 72 1 0 -6.622996 1.546686 -2.265078 73 1 0 -5.703129 -0.794409 -2.315720 74 1 0 -6.488647 0.799955 1.337993 75 8 0 -7.855465 0.641751 -0.205032 76 8 0 -7.678767 2.409755 1.238772 77 1 0 -7.748027 3.165955 0.627327 78 8 0 -6.230088 3.411309 -0.626393 79 1 0 -5.723952 3.671338 -1.414232 80 8 0 -4.628106 1.695236 -2.418232 81 1 0 -3.818513 1.442569 -1.929121 82 6 0 -7.244196 -1.706674 0.104879 83 8 0 -7.280684 -2.841779 -0.622278 84 8 0 -7.159896 -1.674105 1.312012 85 1 0 1.001333 2.025310 1.959671 86 6 0 -7.184044 -4.064344 0.131922 87 1 0 -8.007675 -4.136796 0.846144 88 1 0 -7.238870 -4.866835 -0.603584 89 1 0 -6.236176 -4.104113 0.675782 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1242917 0.0232792 0.0213866 Leave Link 202 at Thu Mar 27 07:09:44 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7761.3293550641 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 07:09:44 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 716 716 716 728 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 07:09:47 2014, MaxMem= 1048576000 cpu: 19.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 07:09:47 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= -0.000067 0.000120 0.000009 Rot= 1.000000 0.000046 -0.000015 -0.000009 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 07:09:49 2014, MaxMem= 1048576000 cpu: 14.6 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.98175089107 DIIS: error= 7.86D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98175089107 IErMin= 1 ErrMin= 7.86D-05 ErrMax= 7.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-05 BMatP= 1.64D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.407 Goal= None Shift= 0.000 RMSDP=7.79D-06 MaxDP=4.00D-04 OVMax= 4.89D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.79D-06 CP: 1.00D+00 E= -2856.98177896307 Delta-E= -0.000028072009 Rises=F Damp=F DIIS: error= 8.20D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.98177896307 IErMin= 2 ErrMin= 8.20D-06 ErrMax= 8.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-07 BMatP= 1.64D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-01 0.105D+01 Coeff: -0.513D-01 0.105D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=1.23D-04 DE=-2.81D-05 OVMax= 1.54D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 1.00D+00 1.07D+00 E= -2856.98177887425 Delta-E= 0.000000088823 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.98177896307 IErMin= 2 ErrMin= 8.20D-06 ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-07 BMatP= 3.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-01 0.652D+00 0.394D+00 Coeff: -0.463D-01 0.652D+00 0.394D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=9.40D-07 MaxDP=8.06D-05 DE= 8.88D-08 OVMax= 1.31D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.07D-07 CP: 1.00D+00 1.08D+00 4.54D-01 E= -2856.98177935550 Delta-E= -0.000000481246 Rises=F Damp=F DIIS: error= 5.03D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.98177935550 IErMin= 4 ErrMin= 5.03D-06 ErrMax= 5.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-08 BMatP= 3.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-01 0.224D+00 0.192D+00 0.602D+00 Coeff: -0.175D-01 0.224D+00 0.192D+00 0.602D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=2.98D-05 DE=-4.81D-07 OVMax= 4.93D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 1.00D+00 1.09D+00 4.84D-01 7.59D-01 E= -2856.98177936454 Delta-E= -0.000000009039 Rises=F Damp=F DIIS: error= 3.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.98177936454 IErMin= 5 ErrMin= 3.40D-06 ErrMax= 3.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-09 BMatP= 2.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-02 0.643D-01 0.778D-01 0.419D+00 0.444D+00 Coeff: -0.561D-02 0.643D-01 0.778D-01 0.419D+00 0.444D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=1.47D-05 DE=-9.04D-09 OVMax= 2.29D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.20D-08 CP: 1.00D+00 1.09D+00 4.90D-01 8.38D-01 5.55D-01 E= -2856.98177937067 Delta-E= -0.000000006132 Rises=F Damp=F DIIS: error= 6.20D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.98177937067 IErMin= 6 ErrMin= 6.20D-07 ErrMax= 6.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 8.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.749D-03 0.570D-02 0.165D-01 0.133D+00 0.214D+00 0.632D+00 Coeff: -0.749D-03 0.570D-02 0.165D-01 0.133D+00 0.214D+00 0.632D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.69D-08 MaxDP=2.12D-06 DE=-6.13D-09 OVMax= 3.86D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 1.00D+00 1.09D+00 4.93D-01 8.55D-01 5.97D-01 CP: 6.87D-01 E= -2856.98177937095 Delta-E= -0.000000000280 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.98177937095 IErMin= 7 ErrMin= 1.54D-07 ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-11 BMatP= 2.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-03-0.543D-02-0.601D-03 0.220D-01 0.663D-01 0.365D+00 Coeff-Com: 0.552D+00 Coeff: 0.301D-03-0.543D-02-0.601D-03 0.220D-01 0.663D-01 0.365D+00 Coeff: 0.552D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=8.00D-07 DE=-2.80D-10 OVMax= 1.29D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.92D-09 CP: 1.00D+00 1.09D+00 4.94D-01 8.57D-01 6.06D-01 CP: 7.76D-01 6.44D-01 E= -2856.98177937132 Delta-E= -0.000000000373 Rises=F Damp=F DIIS: error= 7.66D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.98177937132 IErMin= 8 ErrMin= 7.66D-08 ErrMax= 7.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-12 BMatP= 5.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03-0.370D-02-0.160D-02 0.294D-02 0.233D-01 0.172D+00 Coeff-Com: 0.328D+00 0.479D+00 Coeff: 0.233D-03-0.370D-02-0.160D-02 0.294D-02 0.233D-01 0.172D+00 Coeff: 0.328D+00 0.479D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.36D-09 MaxDP=4.65D-07 DE=-3.73D-10 OVMax= 6.46D-07 SCF Done: E(RB3LYP) = -2856.98177937 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0086 KE= 2.832513979308D+03 PE=-2.221546184639D+04 EE= 8.764636732649D+03 Leave Link 502 at Thu Mar 27 07:12:17 2014, MaxMem= 1048576000 cpu: 1181.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 07:12:18 2014, MaxMem= 1048576000 cpu: 4.3 (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 Thu Mar 27 07:12:18 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 07:13:11 2014, MaxMem= 1048576000 cpu: 428.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.90077373D-01-1.19126300D+00-1.12207349D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025774 -0.000009828 -0.000002891 2 6 -0.000038022 -0.000010591 -0.000014485 3 6 -0.000009796 -0.000011717 0.000017324 4 6 0.000044282 0.000031346 0.000076749 5 6 -0.000010986 0.000003759 -0.000022604 6 1 -0.000004602 0.000019475 0.000016932 7 1 0.000009238 0.000005472 -0.000009769 8 1 0.000016073 -0.000003163 -0.000010266 9 1 0.000023963 0.000022824 0.000005864 10 8 -0.000025664 -0.000022082 -0.000009226 11 8 0.000002814 -0.000004014 -0.000001871 12 8 0.000000819 -0.000004496 -0.000014864 13 1 -0.000003044 0.000000536 -0.000002462 14 8 -0.000039466 -0.000014237 -0.000058988 15 1 0.000005389 -0.000007740 -0.000001101 16 6 -0.000015836 0.000017974 0.000072656 17 8 -0.000022362 0.000001354 -0.000015098 18 8 0.000032518 -0.000003648 -0.000031807 19 6 0.000011246 -0.000001622 -0.000003267 20 1 0.000002287 0.000004551 -0.000013269 21 1 0.000012530 0.000000159 0.000013961 22 1 -0.000018335 -0.000007308 0.000009344 23 6 0.000023828 -0.000059647 0.000008624 24 6 -0.000058758 -0.000039428 0.000068637 25 6 0.000070747 -0.000053121 0.000036153 26 6 0.000002731 -0.000001178 -0.000025492 27 6 -0.000025243 -0.000019486 -0.000036396 28 1 -0.000012576 -0.000006069 0.000030052 29 1 0.000023876 0.000011596 -0.000023692 30 1 -0.000018367 0.000002849 0.000040783 31 1 0.000019555 0.000007228 0.000015090 32 1 -0.000003877 0.000015453 -0.000021198 33 8 0.000002984 0.000019668 -0.000022193 34 8 0.000012423 0.000052037 -0.000043110 35 8 -0.000026201 0.000008003 0.000027925 36 1 0.000029125 0.000001707 -0.000008639 37 8 -0.000012517 0.000020007 0.000001118 38 1 -0.000000112 0.000002437 -0.000018761 39 6 -0.000095328 0.000053385 -0.000125825 40 8 0.000059143 -0.000023954 0.000051694 41 8 0.000071888 0.000023925 0.000068263 42 6 -0.000068376 0.000018051 0.000000264 43 6 0.000024591 0.000017596 0.000013242 44 6 -0.000013010 0.000031180 0.000002682 45 6 -0.000022348 -0.000030839 -0.000015405 46 6 0.000010767 0.000026655 0.000008212 47 1 -0.000006373 -0.000001235 0.000018676 48 1 0.000012146 -0.000029603 -0.000001516 49 1 -0.000001610 0.000002750 0.000014662 50 1 0.000021562 -0.000010132 0.000017850 51 1 -0.000006021 0.000002080 -0.000026107 52 8 0.000041901 -0.000026275 -0.000002884 53 8 0.000013824 -0.000048398 0.000071172 54 8 0.000020305 -0.000028545 0.000002610 55 1 -0.000014006 0.000030874 0.000008575 56 8 0.000007323 0.000028171 -0.000012974 57 1 0.000004748 -0.000020937 -0.000014989 58 6 -0.000013637 -0.000038235 -0.000117483 59 8 0.000000649 -0.000005432 0.000036005 60 8 0.000005540 0.000036052 0.000072694 61 6 -0.000003077 0.000017493 -0.000020714 62 1 -0.000014727 -0.000002084 -0.000014115 63 1 0.000002296 0.000008403 0.000014288 64 1 0.000014697 -0.000001786 0.000002615 65 6 -0.000021568 0.000045500 0.000007903 66 6 -0.000002180 0.000002000 0.000001485 67 6 -0.000000138 -0.000003539 -0.000012103 68 6 0.000044205 -0.000020832 -0.000022984 69 6 -0.000038006 0.000060665 -0.000038073 70 1 -0.000008828 -0.000020158 -0.000016449 71 1 0.000013887 0.000006344 0.000007826 72 1 -0.000031327 0.000000765 -0.000006532 73 1 0.000006111 -0.000015437 -0.000013484 74 1 0.000017104 -0.000010234 0.000006109 75 8 -0.000012511 0.000003622 -0.000034956 76 8 -0.000003788 -0.000006310 0.000021217 77 1 -0.000005143 0.000002219 -0.000017878 78 8 0.000011962 0.000008453 -0.000010065 79 1 -0.000014424 -0.000001805 0.000019280 80 8 -0.000024576 -0.000019442 0.000012862 81 1 0.000004531 0.000000924 -0.000005525 82 6 0.000079032 0.000050993 0.000040459 83 8 -0.000024061 -0.000050588 -0.000026496 84 8 -0.000036397 -0.000025752 0.000020614 85 1 -0.000031444 -0.000009286 -0.000020628 86 6 0.000001645 0.000018090 0.000004445 87 1 -0.000015765 -0.000001841 0.000012094 88 1 -0.000003418 -0.000013171 -0.000016239 89 1 0.000015788 0.000000599 0.000005861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125825 RMS 0.000027975 Leave Link 716 at Thu Mar 27 07:13:11 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 0.000095737 RMS 0.000015934 Search for a local minimum. Step number 27 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15934D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -6.15D-07 DEPred=-6.19D-07 R= 9.92D-01 Trust test= 9.92D-01 RLast= 1.26D-02 DXMaxT set to 5.80D-01 ITU= 0 1 1 1 0 1 0 1 1 0 1 0 1 0 -1 1 1 1 1 0 ITU= -1 1 0 0 -1 1 0 Eigenvalues --- 0.00078 0.00190 0.00290 0.00411 0.00479 Eigenvalues --- 0.00538 0.00563 0.00603 0.00725 0.00825 Eigenvalues --- 0.00871 0.01051 0.01069 0.01088 0.01227 Eigenvalues --- 0.01278 0.01282 0.01288 0.01324 0.01345 Eigenvalues --- 0.01395 0.01433 0.01495 0.01524 0.01545 Eigenvalues --- 0.01558 0.01598 0.01626 0.01704 0.01837 Eigenvalues --- 0.01870 0.02015 0.02094 0.02155 0.02172 Eigenvalues --- 0.02212 0.02232 0.02420 0.02589 0.03026 Eigenvalues --- 0.03085 0.03184 0.03485 0.03582 0.03699 Eigenvalues --- 0.03848 0.04140 0.04172 0.04309 0.04351 Eigenvalues --- 0.04452 0.04548 0.04651 0.04690 0.04730 Eigenvalues --- 0.04825 0.04840 0.04952 0.04979 0.05009 Eigenvalues --- 0.05113 0.05303 0.05327 0.05426 0.05466 Eigenvalues --- 0.05537 0.05576 0.05715 0.05752 0.05780 Eigenvalues --- 0.05905 0.06021 0.06066 0.06203 0.06380 Eigenvalues --- 0.06439 0.06567 0.06674 0.06689 0.06753 Eigenvalues --- 0.06859 0.07010 0.07020 0.07157 0.07323 Eigenvalues --- 0.07447 0.07578 0.07719 0.07856 0.07903 Eigenvalues --- 0.08029 0.08427 0.08665 0.09173 0.09501 Eigenvalues --- 0.09670 0.09818 0.10240 0.10257 0.10275 Eigenvalues --- 0.10465 0.10671 0.10704 0.10721 0.11516 Eigenvalues --- 0.11640 0.11944 0.12098 0.12840 0.13434 Eigenvalues --- 0.13529 0.14727 0.15864 0.15914 0.15938 Eigenvalues --- 0.15967 0.15996 0.15999 0.16000 0.16001 Eigenvalues --- 0.16003 0.16006 0.16013 0.16023 0.16030 Eigenvalues --- 0.16050 0.16065 0.16092 0.16176 0.16215 Eigenvalues --- 0.16471 0.16618 0.16811 0.16871 0.17125 Eigenvalues --- 0.17573 0.17886 0.18474 0.18730 0.19151 Eigenvalues --- 0.19440 0.19800 0.20014 0.20157 0.20237 Eigenvalues --- 0.20686 0.20802 0.21230 0.21644 0.22030 Eigenvalues --- 0.22718 0.23245 0.23483 0.23965 0.24644 Eigenvalues --- 0.24964 0.24991 0.24999 0.25013 0.25052 Eigenvalues --- 0.25101 0.25265 0.25349 0.25732 0.26032 Eigenvalues --- 0.26283 0.26876 0.27013 0.27224 0.27471 Eigenvalues --- 0.27519 0.27639 0.27827 0.27995 0.28226 Eigenvalues --- 0.28452 0.28952 0.29491 0.29992 0.30282 Eigenvalues --- 0.30500 0.30516 0.30558 0.30642 0.30650 Eigenvalues --- 0.30676 0.30709 0.30755 0.30838 0.30878 Eigenvalues --- 0.30944 0.31034 0.31129 0.31163 0.31199 Eigenvalues --- 0.31248 0.31494 0.31559 0.31712 0.31769 Eigenvalues --- 0.31783 0.31805 0.31863 0.31919 0.31930 Eigenvalues --- 0.31938 0.31941 0.32242 0.32330 0.33483 Eigenvalues --- 0.34502 0.35777 0.36514 0.37009 0.37609 Eigenvalues --- 0.38123 0.38211 0.39018 0.39654 0.40583 Eigenvalues --- 0.40799 0.40874 0.41021 0.41065 0.41425 Eigenvalues --- 0.42201 0.42521 0.42766 0.42798 0.42985 Eigenvalues --- 0.43444 0.44017 0.44088 0.44196 0.44582 Eigenvalues --- 0.45049 0.46589 0.47495 0.50833 0.51434 Eigenvalues --- 0.52332 0.52429 0.52899 0.53144 0.53250 Eigenvalues --- 0.53510 0.53538 0.53806 0.54076 0.54135 Eigenvalues --- 0.54158 0.54221 0.54880 0.55976 0.65469 Eigenvalues --- 0.68212 0.88498 0.89445 0.89997 0.90034 Eigenvalues --- 1.11042 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.61292808D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.11D-06 SmlDif= 1.00D-05 RMS Error= 0.4743365574D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.04076 0.18978 -0.12708 -0.14812 0.04467 Iteration 1 RMS(Cart)= 0.00314964 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 ITry= 1 IFail=0 DXMaxC= 1.24D-02 DCOld= 1.00D+10 DXMaxT= 5.80D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53421 0.00001 0.00000 0.00001 0.00002 2.53422 R2 2.59787 0.00002 -0.00001 0.00003 0.00002 2.59788 R3 2.82530 -0.00002 0.00001 -0.00002 -0.00001 2.82529 R4 2.88251 0.00000 0.00001 0.00007 0.00008 2.88259 R5 2.07407 0.00002 0.00000 0.00005 0.00005 2.07411 R6 2.75160 0.00001 0.00000 0.00003 0.00003 2.75162 R7 2.60553 0.00000 -0.00002 -0.00003 -0.00006 2.60547 R8 2.92554 0.00003 -0.00003 0.00007 0.00004 2.92559 R9 2.06825 0.00003 -0.00001 0.00005 0.00004 2.06828 R10 2.67370 0.00002 0.00002 0.00004 0.00005 2.67375 R11 2.84122 0.00001 -0.00002 0.00003 0.00001 2.84123 R12 2.07895 0.00001 0.00000 0.00003 0.00003 2.07898 R13 2.70100 -0.00007 0.00003 -0.00012 -0.00008 2.70092 R14 2.04754 0.00002 0.00000 0.00004 0.00003 2.04758 R15 2.71882 0.00000 -0.00001 0.00000 -0.00001 2.71881 R16 1.83566 0.00000 0.00000 -0.00001 -0.00001 1.83565 R17 1.83610 -0.00001 0.00000 -0.00001 -0.00001 1.83608 R18 2.54367 0.00001 0.00001 0.00003 0.00003 2.54370 R19 2.29087 0.00004 -0.00001 0.00002 0.00001 2.29088 R20 2.72050 0.00001 0.00000 0.00002 0.00001 2.72051 R21 2.06533 0.00001 0.00000 0.00003 0.00003 2.06536 R22 2.06491 0.00002 -0.00001 0.00003 0.00003 2.06494 R23 2.05875 0.00002 -0.00001 0.00004 0.00004 2.05878 R24 2.91125 0.00000 -0.00001 0.00001 0.00000 2.91125 R25 2.07137 0.00003 0.00000 0.00006 0.00006 2.07143 R26 2.70234 0.00002 -0.00003 0.00000 -0.00003 2.70231 R27 2.91100 0.00004 -0.00003 0.00009 0.00006 2.91105 R28 2.95085 0.00006 0.00008 0.00021 0.00029 2.95113 R29 2.07132 0.00002 -0.00001 0.00004 0.00004 2.07136 R30 2.70464 -0.00001 -0.00001 -0.00003 -0.00004 2.70460 R31 2.64731 0.00003 -0.00001 0.00003 0.00002 2.64732 R32 2.92412 -0.00004 -0.00006 -0.00020 -0.00025 2.92387 R33 2.06663 0.00003 0.00000 0.00010 0.00010 2.06673 R34 2.69076 -0.00001 -0.00004 -0.00013 -0.00017 2.69059 R35 2.90188 -0.00003 0.00004 0.00001 0.00006 2.90193 R36 2.08055 0.00004 -0.00002 0.00008 0.00006 2.08061 R37 2.65387 -0.00002 0.00001 -0.00004 -0.00003 2.65384 R38 2.06684 0.00002 -0.00001 0.00006 0.00006 2.06690 R39 2.70471 0.00002 0.00001 0.00012 0.00012 2.70483 R40 1.83385 -0.00001 -0.00001 -0.00005 -0.00006 1.83379 R41 1.84440 0.00001 -0.00001 0.00001 0.00000 1.84440 R42 2.51301 -0.00005 0.00004 -0.00002 0.00002 2.51303 R43 2.28905 0.00010 -0.00003 0.00004 0.00001 2.28906 R44 1.85867 0.00004 -0.00001 0.00003 0.00002 1.85870 R45 2.90964 0.00006 0.00003 0.00016 0.00019 2.90983 R46 2.07550 0.00002 0.00000 0.00004 0.00005 2.07554 R47 2.69607 0.00000 -0.00005 -0.00013 -0.00018 2.69589 R48 2.87249 0.00001 0.00000 0.00005 0.00005 2.87254 R49 2.92242 -0.00002 -0.00003 -0.00002 -0.00006 2.92237 R50 2.06640 0.00002 0.00000 0.00004 0.00004 2.06643 R51 2.68615 0.00000 -0.00002 -0.00005 -0.00006 2.68608 R52 2.66083 0.00003 -0.00002 0.00006 0.00003 2.66087 R53 2.88982 -0.00001 0.00001 0.00005 0.00006 2.88988 R54 2.07731 0.00002 -0.00001 0.00005 0.00003 2.07734 R55 2.67914 0.00001 0.00000 0.00003 0.00003 2.67918 R56 2.96652 0.00003 -0.00012 -0.00006 -0.00018 2.96634 R57 2.08248 0.00001 -0.00001 -0.00001 -0.00002 2.08246 R58 2.65561 0.00003 0.00003 0.00008 0.00011 2.65572 R59 2.05659 0.00002 0.00000 0.00003 0.00003 2.05662 R60 2.71689 0.00008 -0.00003 0.00016 0.00013 2.71702 R61 1.84096 0.00002 -0.00001 0.00001 0.00000 1.84096 R62 1.84820 0.00000 0.00001 -0.00003 -0.00001 1.84819 R63 2.52220 -0.00001 0.00002 0.00001 0.00002 2.52222 R64 2.29846 0.00006 -0.00001 0.00005 0.00004 2.29850 R65 2.72894 0.00002 -0.00002 0.00002 -0.00001 2.72893 R66 2.05835 0.00002 0.00000 0.00004 0.00004 2.05839 R67 2.06396 0.00002 -0.00001 0.00004 0.00003 2.06399 R68 2.06371 0.00001 0.00000 0.00005 0.00005 2.06376 R69 2.94472 0.00001 0.00000 0.00007 0.00007 2.94479 R70 2.06801 0.00002 0.00000 0.00004 0.00003 2.06804 R71 2.66599 -0.00002 -0.00003 -0.00011 -0.00013 2.66586 R72 2.89955 0.00003 0.00000 0.00016 0.00015 2.89971 R73 2.93720 0.00000 -0.00001 -0.00012 -0.00013 2.93707 R74 2.06456 0.00002 0.00000 0.00003 0.00003 2.06459 R75 2.73572 0.00001 -0.00008 -0.00013 -0.00021 2.73551 R76 2.60089 0.00000 0.00002 0.00006 0.00009 2.60097 R77 2.90280 0.00001 0.00001 0.00011 0.00012 2.90292 R78 2.07649 0.00002 0.00001 0.00005 0.00006 2.07656 R79 2.69312 0.00001 -0.00001 -0.00002 -0.00003 2.69309 R80 2.89344 -0.00002 -0.00001 -0.00006 -0.00008 2.89336 R81 2.07154 0.00003 -0.00001 0.00006 0.00005 2.07159 R82 2.67293 -0.00003 0.00004 0.00001 0.00005 2.67298 R83 2.07259 0.00002 -0.00001 0.00003 0.00002 2.07261 R84 1.84236 0.00001 -0.00001 0.00002 0.00001 1.84237 R85 1.83652 -0.00002 0.00000 -0.00005 -0.00005 1.83647 R86 1.85011 0.00000 0.00000 0.00000 -0.00001 1.85010 R87 2.54837 0.00005 0.00000 0.00011 0.00011 2.54847 R88 2.28753 0.00002 -0.00001 -0.00002 -0.00003 2.28750 R89 2.72070 0.00000 0.00000 -0.00002 -0.00002 2.72068 R90 2.06468 0.00002 -0.00001 0.00004 0.00004 2.06471 R91 2.05969 0.00002 -0.00001 0.00005 0.00004 2.05973 R92 2.06648 0.00002 0.00000 0.00004 0.00004 2.06652 A1 2.15322 0.00001 -0.00001 0.00000 -0.00001 2.15321 A2 2.13181 0.00001 0.00000 0.00002 0.00002 2.13183 A3 1.99804 -0.00001 0.00001 -0.00002 -0.00001 1.99803 A4 1.91951 -0.00003 0.00004 -0.00019 -0.00014 1.91936 A5 1.89141 0.00001 -0.00004 0.00004 0.00000 1.89140 A6 1.94316 0.00002 -0.00001 0.00012 0.00010 1.94326 A7 1.88486 0.00000 0.00001 -0.00008 -0.00007 1.88479 A8 1.96345 0.00001 -0.00001 0.00002 0.00000 1.96345 A9 1.85820 -0.00002 0.00002 0.00010 0.00012 1.85832 A10 1.87711 0.00000 0.00000 0.00002 0.00002 1.87713 A11 1.89347 0.00000 0.00002 0.00003 0.00005 1.89351 A12 1.95723 0.00000 -0.00003 0.00005 0.00002 1.95725 A13 1.91403 0.00000 0.00002 -0.00002 0.00000 1.91402 A14 1.95510 0.00000 -0.00002 -0.00003 -0.00005 1.95505 A15 1.86612 0.00000 0.00001 -0.00004 -0.00003 1.86609 A16 1.93288 0.00000 0.00001 0.00005 0.00006 1.93294 A17 1.87195 0.00000 -0.00003 0.00005 0.00002 1.87197 A18 1.94530 0.00000 0.00002 -0.00004 -0.00002 1.94528 A19 1.90627 0.00000 -0.00002 -0.00006 -0.00008 1.90619 A20 1.86929 0.00000 0.00002 0.00000 0.00002 1.86931 A21 1.93856 0.00000 0.00000 0.00000 0.00000 1.93855 A22 2.12679 0.00000 0.00000 0.00002 0.00002 2.12681 A23 2.06617 0.00000 0.00001 -0.00004 -0.00003 2.06614 A24 2.09011 0.00001 -0.00001 0.00001 0.00000 2.09011 A25 2.00492 -0.00001 -0.00002 -0.00005 -0.00007 2.00485 A26 2.04997 -0.00002 0.00000 0.00000 0.00000 2.04998 A27 1.87983 0.00001 -0.00001 -0.00002 -0.00003 1.87979 A28 1.88181 0.00001 -0.00002 0.00002 0.00000 1.88181 A29 1.94559 -0.00001 0.00000 -0.00001 -0.00001 1.94558 A30 2.16241 0.00001 0.00000 0.00004 0.00004 2.16245 A31 2.17519 0.00000 0.00000 -0.00003 -0.00003 2.17516 A32 2.01627 0.00000 0.00000 0.00001 0.00001 2.01629 A33 1.92544 0.00000 0.00000 -0.00003 -0.00003 1.92541 A34 1.92444 0.00000 0.00000 -0.00002 -0.00001 1.92442 A35 1.83720 -0.00001 0.00001 -0.00003 -0.00002 1.83718 A36 1.90534 0.00001 -0.00001 0.00003 0.00003 1.90536 A37 1.93606 0.00001 -0.00001 0.00002 0.00001 1.93607 A38 1.93484 0.00000 0.00000 0.00001 0.00001 1.93486 A39 1.88453 0.00001 0.00000 0.00006 0.00007 1.88459 A40 1.96752 0.00001 -0.00005 -0.00002 -0.00007 1.96745 A41 1.93029 0.00000 0.00003 0.00010 0.00014 1.93043 A42 1.83618 0.00000 0.00001 -0.00002 -0.00001 1.83617 A43 1.85856 0.00000 0.00000 -0.00006 -0.00006 1.85850 A44 1.97849 -0.00001 0.00000 -0.00006 -0.00006 1.97843 A45 1.89250 0.00001 -0.00002 -0.00018 -0.00020 1.89230 A46 1.92737 -0.00003 0.00005 0.00010 0.00015 1.92752 A47 1.95496 0.00002 0.00000 0.00023 0.00023 1.95519 A48 1.90264 0.00001 0.00000 0.00003 0.00003 1.90267 A49 1.85462 -0.00003 0.00001 -0.00018 -0.00017 1.85444 A50 1.92935 0.00003 -0.00004 -0.00002 -0.00005 1.92930 A51 1.92930 0.00002 -0.00009 -0.00009 -0.00017 1.92912 A52 1.87311 0.00000 -0.00007 -0.00017 -0.00025 1.87286 A53 1.97519 -0.00001 0.00004 -0.00007 -0.00002 1.97517 A54 1.90290 -0.00001 0.00000 -0.00003 -0.00003 1.90287 A55 1.94344 -0.00001 0.00005 0.00022 0.00026 1.94370 A56 1.83499 0.00001 0.00007 0.00013 0.00021 1.83520 A57 1.90713 0.00000 -0.00006 -0.00015 -0.00021 1.90692 A58 1.86870 0.00001 -0.00002 0.00012 0.00010 1.86880 A59 1.98926 -0.00002 0.00008 -0.00011 -0.00003 1.98923 A60 1.85024 -0.00001 0.00001 -0.00015 -0.00013 1.85011 A61 2.00119 0.00001 0.00003 0.00014 0.00017 2.00136 A62 1.83578 0.00001 -0.00005 0.00016 0.00011 1.83589 A63 1.89045 0.00001 -0.00004 -0.00006 -0.00010 1.89035 A64 1.92531 0.00000 0.00005 0.00018 0.00023 1.92554 A65 1.91329 0.00000 0.00001 -0.00001 -0.00001 1.91328 A66 1.89523 0.00000 -0.00005 -0.00017 -0.00021 1.89501 A67 1.91021 0.00000 0.00008 0.00002 0.00010 1.91031 A68 1.92880 0.00000 -0.00004 0.00004 -0.00001 1.92879 A69 1.99516 0.00000 -0.00001 0.00002 0.00001 1.99517 A70 2.12506 -0.00001 -0.00005 -0.00018 -0.00023 2.12483 A71 1.90388 -0.00002 0.00011 0.00003 0.00014 1.90403 A72 1.91037 0.00000 -0.00002 0.00000 -0.00003 1.91034 A73 2.04404 0.00001 -0.00005 0.00000 -0.00004 2.04400 A74 2.09336 -0.00001 0.00003 -0.00001 0.00002 2.09338 A75 2.14542 0.00000 0.00002 -0.00005 -0.00003 2.14539 A76 1.96615 0.00002 -0.00003 0.00004 0.00001 1.96616 A77 1.87537 0.00000 -0.00002 -0.00003 -0.00005 1.87532 A78 1.93497 -0.00001 0.00009 0.00001 0.00010 1.93507 A79 1.95704 0.00003 0.00001 -0.00006 -0.00005 1.95700 A80 1.91459 0.00001 -0.00001 0.00009 0.00008 1.91467 A81 1.85804 -0.00002 -0.00003 -0.00008 -0.00011 1.85793 A82 1.92141 -0.00001 -0.00004 0.00006 0.00002 1.92143 A83 1.93469 0.00000 -0.00006 0.00002 -0.00003 1.93466 A84 1.97563 0.00000 0.00003 0.00000 0.00003 1.97566 A85 1.84829 0.00000 -0.00002 0.00001 -0.00001 1.84829 A86 1.83033 0.00000 0.00006 0.00001 0.00006 1.83039 A87 1.93386 0.00000 0.00005 -0.00006 -0.00001 1.93385 A88 1.94311 0.00000 -0.00006 0.00002 -0.00005 1.94307 A89 1.91774 0.00000 -0.00001 -0.00003 -0.00005 1.91769 A90 1.87263 0.00000 -0.00004 0.00004 0.00000 1.87263 A91 1.95989 0.00001 -0.00004 0.00006 0.00002 1.95991 A92 1.88973 -0.00001 0.00004 -0.00002 0.00002 1.88975 A93 1.88452 -0.00001 0.00004 -0.00009 -0.00005 1.88447 A94 1.93838 0.00001 0.00002 0.00004 0.00006 1.93843 A95 1.93268 0.00001 -0.00002 -0.00008 -0.00010 1.93258 A96 1.88127 -0.00001 0.00004 -0.00007 -0.00002 1.88125 A97 1.84697 -0.00001 -0.00001 0.00010 0.00009 1.84706 A98 1.88729 -0.00001 0.00003 0.00002 0.00005 1.88734 A99 1.96924 0.00000 -0.00003 0.00009 0.00006 1.96930 A100 1.94479 0.00001 -0.00002 -0.00007 -0.00009 1.94470 A101 1.89080 0.00005 0.00004 -0.00002 0.00001 1.89082 A102 1.92308 -0.00003 -0.00006 0.00015 0.00009 1.92317 A103 1.92538 -0.00001 0.00001 -0.00007 -0.00006 1.92532 A104 1.92152 -0.00002 0.00005 -0.00001 0.00004 1.92156 A105 1.88364 0.00001 -0.00005 -0.00001 -0.00007 1.88358 A106 1.91883 0.00000 0.00001 -0.00003 -0.00002 1.91881 A107 1.99010 0.00001 0.00006 0.00002 0.00008 1.99019 A108 2.07045 -0.00002 0.00003 -0.00008 -0.00005 2.07040 A109 1.87066 0.00002 -0.00003 0.00016 0.00013 1.87079 A110 1.85113 0.00004 -0.00002 -0.00006 -0.00008 1.85105 A111 1.97466 0.00001 -0.00002 0.00009 0.00007 1.97473 A112 2.14896 -0.00001 0.00001 -0.00011 -0.00010 2.14886 A113 2.15776 0.00000 0.00001 -0.00001 0.00000 2.15776 A114 2.02290 0.00005 -0.00003 0.00008 0.00005 2.02295 A115 1.83470 -0.00001 0.00002 -0.00002 0.00000 1.83469 A116 1.92369 0.00000 0.00002 0.00004 0.00006 1.92375 A117 1.92133 0.00000 0.00000 -0.00001 -0.00001 1.92132 A118 1.93793 0.00001 0.00000 0.00003 0.00003 1.93795 A119 1.93542 0.00001 -0.00002 0.00003 0.00001 1.93543 A120 1.90987 0.00000 -0.00001 -0.00006 -0.00007 1.90980 A121 1.88294 -0.00001 0.00002 -0.00005 -0.00003 1.88291 A122 1.97834 0.00000 0.00000 -0.00003 -0.00003 1.97831 A123 1.90880 0.00002 -0.00009 0.00007 -0.00002 1.90877 A124 1.84506 0.00001 0.00003 0.00002 0.00005 1.84511 A125 1.88457 -0.00001 0.00003 -0.00017 -0.00014 1.88443 A126 1.95935 -0.00001 0.00002 0.00015 0.00017 1.95952 A127 1.93424 -0.00001 -0.00002 -0.00014 -0.00016 1.93408 A128 1.90853 0.00000 -0.00002 -0.00009 -0.00011 1.90843 A129 1.95650 0.00000 0.00001 -0.00008 -0.00007 1.95643 A130 1.88737 0.00001 0.00003 0.00021 0.00024 1.88762 A131 1.88512 0.00000 -0.00006 0.00009 0.00002 1.88514 A132 1.89027 -0.00001 0.00006 0.00002 0.00008 1.89036 A133 1.94180 -0.00001 0.00002 -0.00003 -0.00001 1.94179 A134 1.89873 0.00001 0.00000 0.00000 0.00000 1.89873 A135 1.89181 -0.00001 -0.00002 -0.00023 -0.00025 1.89156 A136 1.90707 0.00000 -0.00004 0.00000 -0.00003 1.90703 A137 1.91012 0.00002 0.00000 0.00023 0.00023 1.91035 A138 1.91414 -0.00001 0.00004 0.00002 0.00006 1.91420 A139 1.92258 0.00000 0.00000 -0.00003 -0.00004 1.92254 A140 1.86211 0.00000 0.00001 -0.00007 -0.00007 1.86204 A141 1.94843 0.00001 -0.00004 0.00003 -0.00001 1.94842 A142 1.85583 0.00000 0.00003 -0.00003 0.00001 1.85584 A143 2.02410 0.00000 0.00002 0.00004 0.00005 2.02415 A144 1.83932 0.00000 -0.00001 0.00006 0.00005 1.83937 A145 1.87386 0.00001 -0.00004 0.00004 0.00000 1.87386 A146 1.96757 0.00001 -0.00006 -0.00001 -0.00007 1.96750 A147 1.89963 0.00000 0.00004 -0.00005 -0.00001 1.89962 A148 1.86884 0.00000 0.00000 -0.00007 -0.00007 1.86877 A149 1.92181 0.00000 0.00000 0.00002 0.00002 1.92184 A150 1.93104 0.00000 0.00006 0.00007 0.00012 1.93117 A151 2.01490 -0.00001 0.00000 -0.00014 -0.00014 2.01475 A152 1.85795 -0.00001 0.00000 0.00003 0.00004 1.85799 A153 1.85426 0.00001 0.00001 0.00011 0.00012 1.85438 A154 1.88756 0.00001 -0.00001 -0.00001 -0.00002 1.88753 A155 1.91846 -0.00002 -0.00002 -0.00007 -0.00009 1.91837 A156 2.19641 0.00004 0.00000 0.00021 0.00021 2.19661 A157 2.16790 -0.00002 0.00002 -0.00008 -0.00006 2.16783 A158 2.01582 0.00000 0.00001 0.00002 0.00003 2.01585 A159 1.92639 0.00000 0.00001 0.00000 0.00000 1.92640 A160 1.84246 -0.00001 0.00001 -0.00001 0.00000 1.84246 A161 1.92794 0.00000 0.00002 0.00002 0.00003 1.92797 A162 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A163 1.90276 0.00000 -0.00001 0.00002 0.00000 1.90276 A164 1.93097 0.00000 -0.00002 -0.00002 -0.00004 1.93093 D1 -0.01456 0.00001 -0.00015 0.00040 0.00025 -0.01431 D2 3.11050 0.00000 -0.00006 0.00016 0.00011 3.11061 D3 3.11024 0.00001 -0.00014 0.00030 0.00017 3.11040 D4 -0.04788 0.00000 -0.00005 0.00007 0.00002 -0.04786 D5 -0.34507 0.00000 -0.00002 -0.00044 -0.00046 -0.34553 D6 2.81214 0.00000 -0.00003 -0.00035 -0.00038 2.81177 D7 3.11184 0.00001 -0.00007 0.00044 0.00037 3.11221 D8 -0.02956 -0.00001 -0.00011 -0.00034 -0.00045 -0.03001 D9 -0.04516 0.00002 -0.00006 0.00035 0.00029 -0.04487 D10 3.09662 -0.00001 -0.00011 -0.00042 -0.00053 3.09609 D11 0.92197 0.00000 -0.00005 -0.00005 -0.00010 0.92187 D12 -1.14710 0.00000 -0.00008 -0.00005 -0.00013 -1.14723 D13 3.07898 -0.00001 -0.00009 -0.00005 -0.00014 3.07885 D14 -1.13482 0.00000 -0.00006 0.00013 0.00007 -1.13475 D15 3.07929 0.00000 -0.00009 0.00013 0.00004 3.07933 D16 1.02219 0.00000 -0.00010 0.00013 0.00003 1.02222 D17 3.11040 0.00001 -0.00004 -0.00008 -0.00013 3.11027 D18 1.04133 0.00001 -0.00008 -0.00008 -0.00016 1.04117 D19 -1.01578 0.00000 -0.00008 -0.00008 -0.00016 -1.01594 D20 0.92351 -0.00001 0.00011 0.00018 0.00029 0.92379 D21 -1.15527 0.00002 0.00007 0.00043 0.00050 -1.15477 D22 3.01548 0.00001 0.00007 0.00040 0.00047 3.01595 D23 -2.78156 0.00001 -0.00004 -0.00024 -0.00028 -2.78184 D24 -0.61782 -0.00001 -0.00001 -0.00038 -0.00039 -0.61821 D25 1.44352 -0.00001 0.00001 -0.00041 -0.00040 1.44311 D26 0.77996 0.00000 -0.00008 -0.00019 -0.00026 0.77970 D27 2.85859 0.00000 -0.00011 -0.00020 -0.00031 2.85828 D28 -1.29922 0.00000 -0.00012 -0.00019 -0.00031 -1.29953 D29 2.83576 0.00000 -0.00004 -0.00015 -0.00020 2.83556 D30 -1.36880 0.00000 -0.00008 -0.00017 -0.00024 -1.36904 D31 0.75657 0.00000 -0.00008 -0.00016 -0.00024 0.75633 D32 -1.37835 0.00000 -0.00003 -0.00024 -0.00027 -1.37861 D33 0.70028 0.00000 -0.00007 -0.00025 -0.00031 0.69997 D34 2.82566 0.00000 -0.00007 -0.00024 -0.00031 2.82534 D35 -0.74197 0.00000 0.00037 0.00057 0.00094 -0.74103 D36 1.37068 0.00000 0.00034 0.00061 0.00095 1.37162 D37 -2.81527 0.00000 0.00036 0.00054 0.00089 -2.81437 D38 -0.23136 -0.00001 0.00019 -0.00007 0.00012 -0.23125 D39 2.92697 0.00000 0.00010 0.00017 0.00026 2.92724 D40 -2.28916 -0.00001 0.00023 -0.00013 0.00010 -2.28906 D41 0.86918 0.00000 0.00014 0.00011 0.00025 0.86943 D42 1.89310 -0.00001 0.00023 -0.00009 0.00014 1.89324 D43 -1.23174 0.00000 0.00014 0.00014 0.00029 -1.23146 D44 -1.22486 0.00000 -0.00005 -0.00014 -0.00019 -1.22504 D45 2.94168 0.00000 -0.00008 -0.00017 -0.00026 2.94142 D46 0.86145 0.00000 -0.00007 -0.00010 -0.00017 0.86128 D47 2.38424 0.00001 0.00073 0.00066 0.00138 2.38563 D48 -1.82685 0.00001 0.00068 0.00052 0.00120 -1.82565 D49 0.30096 0.00000 0.00066 0.00068 0.00133 0.30229 D50 -3.13246 -0.00001 -0.00008 -0.00026 -0.00034 -3.13280 D51 0.00894 0.00002 -0.00003 0.00052 0.00049 0.00943 D52 -1.06527 0.00000 -0.00001 -0.00003 -0.00004 -1.06531 D53 1.04062 0.00000 -0.00002 -0.00002 -0.00003 1.04058 D54 3.12828 0.00000 -0.00001 -0.00002 -0.00003 3.12825 D55 -2.76011 0.00000 0.00011 0.00024 0.00035 -2.75977 D56 1.43202 0.00000 0.00010 0.00015 0.00025 1.43227 D57 -0.67489 0.00000 0.00014 0.00020 0.00034 -0.67456 D58 1.50236 -0.00001 0.00013 0.00024 0.00036 1.50273 D59 -0.58869 -0.00001 0.00012 0.00015 0.00027 -0.58842 D60 -2.69560 -0.00001 0.00015 0.00020 0.00035 -2.69525 D61 -0.73296 0.00000 0.00014 0.00025 0.00039 -0.73257 D62 -2.82401 0.00000 0.00013 0.00017 0.00029 -2.82372 D63 1.35226 0.00000 0.00017 0.00021 0.00038 1.35264 D64 -0.54057 0.00000 -0.00021 -0.00029 -0.00050 -0.54106 D65 -2.59004 -0.00001 -0.00020 -0.00034 -0.00053 -2.59057 D66 1.66926 -0.00001 -0.00020 -0.00022 -0.00042 1.66884 D67 2.33151 0.00001 -0.00009 0.00132 0.00123 2.33274 D68 -0.83845 -0.00002 -0.00013 -0.00065 -0.00078 -0.83923 D69 -1.90844 0.00002 -0.00006 0.00141 0.00135 -1.90709 D70 1.20478 -0.00001 -0.00011 -0.00055 -0.00066 1.20412 D71 0.10218 0.00001 -0.00005 0.00132 0.00126 0.10345 D72 -3.06778 -0.00002 -0.00010 -0.00065 -0.00075 -3.06853 D73 1.54904 0.00000 0.00039 0.00100 0.00138 1.55042 D74 -0.52420 0.00000 0.00048 0.00119 0.00166 -0.52253 D75 -2.54060 -0.00001 0.00041 0.00117 0.00158 -2.53903 D76 -0.53454 0.00001 0.00037 0.00101 0.00138 -0.53316 D77 -2.60777 0.00001 0.00046 0.00120 0.00166 -2.60611 D78 1.65900 0.00000 0.00039 0.00118 0.00158 1.66058 D79 -2.69311 -0.00002 0.00039 0.00079 0.00118 -2.69193 D80 1.51685 -0.00002 0.00048 0.00098 0.00146 1.51830 D81 -0.49956 -0.00003 0.00041 0.00096 0.00137 -0.49819 D82 1.15089 -0.00002 0.00000 -0.00029 -0.00029 1.15060 D83 -0.92655 -0.00001 0.00000 -0.00014 -0.00015 -0.92669 D84 -2.95900 0.00000 0.00001 0.00007 0.00007 -2.95893 D85 1.85566 -0.00002 -0.00026 -0.00128 -0.00154 1.85412 D86 -2.36384 -0.00002 -0.00027 -0.00149 -0.00176 -2.36560 D87 -0.30180 -0.00002 -0.00029 -0.00156 -0.00185 -0.30365 D88 -0.54186 -0.00001 -0.00046 -0.00115 -0.00161 -0.54347 D89 1.45468 -0.00001 -0.00048 -0.00133 -0.00182 1.45286 D90 -2.80614 0.00000 -0.00051 -0.00112 -0.00163 -2.80777 D91 1.51318 0.00000 -0.00060 -0.00143 -0.00203 1.51115 D92 -2.77346 -0.00001 -0.00062 -0.00161 -0.00224 -2.77570 D93 -0.75110 0.00000 -0.00065 -0.00140 -0.00205 -0.75315 D94 -2.75317 0.00000 -0.00048 -0.00117 -0.00164 -2.75482 D95 -0.75663 -0.00001 -0.00050 -0.00135 -0.00185 -0.75848 D96 1.26574 0.00000 -0.00053 -0.00113 -0.00167 1.26407 D97 -1.51976 -0.00002 -0.00159 -0.00266 -0.00426 -1.52402 D98 0.66619 -0.00001 -0.00164 -0.00266 -0.00430 0.66189 D99 2.72445 -0.00002 -0.00157 -0.00250 -0.00408 2.72037 D100 -0.94424 0.00000 0.00032 0.00071 0.00102 -0.94322 D101 1.12494 0.00000 0.00027 0.00064 0.00091 1.12584 D102 -3.06286 0.00001 0.00031 0.00058 0.00089 -3.06197 D103 -2.95268 -0.00001 0.00036 0.00071 0.00108 -2.95160 D104 -0.88350 0.00000 0.00032 0.00064 0.00096 -0.88254 D105 1.21189 0.00000 0.00035 0.00059 0.00094 1.21283 D106 1.31351 -0.00002 0.00040 0.00053 0.00093 1.31444 D107 -2.90050 -0.00001 0.00035 0.00047 0.00082 -2.89968 D108 -0.80511 -0.00001 0.00039 0.00041 0.00079 -0.80431 D109 1.34467 -0.00001 -0.00043 -0.00156 -0.00200 1.34268 D110 -0.87165 -0.00001 -0.00045 -0.00137 -0.00182 -0.87346 D111 -2.89699 -0.00001 -0.00045 -0.00137 -0.00182 -2.89881 D112 2.25030 0.00004 0.00005 0.00004 0.00010 2.25039 D113 -1.92986 0.00002 0.00010 0.00011 0.00021 -1.92965 D114 0.19199 0.00000 0.00009 0.00011 0.00020 0.19219 D115 -0.02004 -0.00002 0.00002 -0.00059 -0.00057 -0.02061 D116 -3.13235 0.00001 0.00006 0.00144 0.00151 -3.13084 D117 -2.76528 -0.00002 0.00022 0.00023 0.00045 -2.76483 D118 1.41390 0.00000 0.00024 0.00007 0.00031 1.41420 D119 -0.68053 0.00001 0.00022 0.00012 0.00034 -0.68019 D120 1.42588 -0.00002 0.00019 0.00013 0.00032 1.42620 D121 -0.67813 0.00000 0.00021 -0.00003 0.00018 -0.67795 D122 -2.77255 0.00000 0.00020 0.00002 0.00022 -2.77233 D123 -0.72947 -0.00002 0.00018 0.00008 0.00026 -0.72921 D124 -2.83348 0.00000 0.00020 -0.00008 0.00012 -2.83336 D125 1.35528 0.00000 0.00018 -0.00002 0.00016 1.35544 D126 1.18302 0.00001 -0.00029 -0.00008 -0.00037 1.18265 D127 -0.88541 0.00001 -0.00031 -0.00011 -0.00042 -0.88583 D128 -2.92448 0.00003 -0.00025 -0.00010 -0.00035 -2.92483 D129 2.45335 0.00001 -0.00010 -0.00048 -0.00058 2.45277 D130 -0.75068 -0.00003 -0.00014 -0.00113 -0.00127 -0.75195 D131 -1.78363 0.00001 -0.00014 -0.00059 -0.00073 -1.78436 D132 1.29553 -0.00002 -0.00018 -0.00124 -0.00142 1.29411 D133 0.29041 0.00001 -0.00019 -0.00049 -0.00069 0.28972 D134 -2.91362 -0.00003 -0.00023 -0.00114 -0.00138 -2.91499 D135 1.44531 0.00000 -0.00006 -0.00026 -0.00033 1.44498 D136 -0.60549 0.00001 -0.00008 -0.00025 -0.00033 -0.60582 D137 -2.74013 -0.00001 -0.00005 -0.00036 -0.00041 -2.74053 D138 -0.60569 -0.00001 -0.00012 -0.00028 -0.00040 -0.60609 D139 -2.65649 0.00000 -0.00014 -0.00027 -0.00040 -2.65689 D140 1.49206 -0.00001 -0.00011 -0.00038 -0.00048 1.49158 D141 -2.73929 -0.00001 -0.00005 -0.00031 -0.00036 -2.73966 D142 1.49309 0.00000 -0.00007 -0.00029 -0.00036 1.49273 D143 -0.64154 -0.00001 -0.00004 -0.00040 -0.00044 -0.64198 D144 -0.48521 -0.00001 0.00022 0.00022 0.00043 -0.48478 D145 -2.59632 -0.00001 0.00023 0.00019 0.00042 -2.59591 D146 1.59459 -0.00001 0.00017 0.00024 0.00041 1.59500 D147 -2.68151 0.00001 -0.00006 0.00004 -0.00002 -2.68153 D148 -0.58238 0.00001 -0.00011 0.00005 -0.00007 -0.58245 D149 1.44744 0.00001 -0.00005 0.00003 -0.00002 1.44741 D150 1.02354 0.00001 0.00007 0.00015 0.00022 1.02376 D151 3.08472 0.00000 0.00013 0.00008 0.00021 3.08493 D152 -1.11589 0.00001 0.00013 0.00002 0.00014 -1.11575 D153 3.06367 0.00001 0.00004 0.00016 0.00020 3.06387 D154 -1.15834 0.00000 0.00009 0.00010 0.00019 -1.15815 D155 0.92423 0.00000 0.00009 0.00003 0.00013 0.92436 D156 -1.11934 0.00000 0.00010 0.00015 0.00025 -1.11909 D157 0.94183 0.00000 0.00016 0.00008 0.00024 0.94208 D158 3.02441 0.00000 0.00016 0.00002 0.00018 3.02459 D159 0.85265 -0.00001 0.00057 0.00002 0.00058 0.85323 D160 2.96956 -0.00001 0.00055 -0.00005 0.00050 2.97006 D161 -1.24425 -0.00002 0.00063 -0.00010 0.00053 -1.24372 D162 -2.46118 -0.00003 -0.00017 -0.00007 -0.00024 -2.46142 D163 -0.37672 0.00000 -0.00013 -0.00001 -0.00014 -0.37685 D164 1.69628 0.00000 -0.00015 -0.00005 -0.00021 1.69607 D165 1.76450 -0.00002 -0.00023 0.00005 -0.00018 1.76431 D166 -2.43423 0.00001 -0.00019 0.00011 -0.00008 -2.43431 D167 -0.36123 0.00001 -0.00022 0.00006 -0.00015 -0.36139 D168 -0.39463 -0.00003 -0.00021 0.00006 -0.00015 -0.39478 D169 1.68984 0.00000 -0.00017 0.00012 -0.00005 1.68979 D170 -2.52036 0.00000 -0.00019 0.00008 -0.00012 -2.52048 D171 3.09498 0.00002 -0.00035 0.00131 0.00096 3.09594 D172 0.97902 0.00000 -0.00030 0.00129 0.00098 0.98000 D173 -1.14800 0.00001 -0.00031 0.00125 0.00094 -1.14706 D174 2.74330 0.00002 -0.00010 0.00101 0.00091 2.74420 D175 -1.48591 0.00002 -0.00016 0.00094 0.00078 -1.48512 D176 0.66343 0.00002 -0.00010 0.00098 0.00088 0.66432 D177 3.10890 -0.00002 -0.00002 -0.00020 -0.00021 3.10868 D178 0.03010 0.00002 0.00002 0.00046 0.00048 0.03058 D179 3.13624 0.00000 0.00036 0.00054 0.00090 3.13714 D180 -1.05745 0.00000 0.00037 0.00059 0.00096 -1.05649 D181 1.05094 0.00000 0.00038 0.00052 0.00090 1.05184 D182 -2.56181 0.00001 -0.00037 -0.00056 -0.00093 -2.56275 D183 1.60416 0.00000 -0.00027 -0.00054 -0.00081 1.60335 D184 -0.49624 0.00001 -0.00034 -0.00059 -0.00093 -0.49718 D185 1.68461 0.00000 -0.00042 -0.00053 -0.00095 1.68365 D186 -0.43260 0.00000 -0.00032 -0.00051 -0.00083 -0.43344 D187 -2.53301 0.00000 -0.00039 -0.00056 -0.00095 -2.53396 D188 -0.51618 0.00000 -0.00038 -0.00076 -0.00113 -0.51731 D189 -2.63339 -0.00001 -0.00028 -0.00073 -0.00101 -2.63440 D190 1.54939 0.00000 -0.00035 -0.00078 -0.00113 1.54826 D191 -0.68498 -0.00001 0.00028 0.00024 0.00052 -0.68446 D192 -2.74387 0.00000 0.00023 0.00031 0.00054 -2.74333 D193 1.48868 0.00001 0.00017 0.00042 0.00060 1.48927 D194 -1.41098 -0.00001 0.00018 -0.00020 -0.00002 -1.41099 D195 1.70048 0.00002 0.00030 0.00157 0.00187 1.70236 D196 0.63363 -0.00002 0.00017 -0.00032 -0.00014 0.63348 D197 -2.53810 0.00002 0.00030 0.00145 0.00174 -2.53635 D198 2.66059 -0.00002 0.00023 -0.00031 -0.00008 2.66051 D199 -0.51113 0.00001 0.00036 0.00145 0.00181 -0.50932 D200 1.71922 0.00000 -0.00039 -0.00080 -0.00119 1.71803 D201 -0.38251 0.00000 -0.00036 -0.00079 -0.00114 -0.38365 D202 -2.46293 0.00001 -0.00039 -0.00068 -0.00107 -2.46401 D203 -0.35975 -0.00001 -0.00041 -0.00092 -0.00133 -0.36108 D204 -2.46148 -0.00001 -0.00037 -0.00091 -0.00128 -2.46276 D205 1.74128 0.00000 -0.00041 -0.00080 -0.00121 1.74007 D206 -2.45630 0.00000 -0.00048 -0.00084 -0.00132 -2.45762 D207 1.72515 0.00000 -0.00044 -0.00083 -0.00127 1.72389 D208 -0.35528 0.00001 -0.00048 -0.00072 -0.00120 -0.35647 D209 1.12109 0.00001 0.00011 0.00055 0.00066 1.12175 D210 -0.98667 0.00002 0.00013 0.00063 0.00076 -0.98591 D211 -3.02541 0.00001 0.00015 0.00041 0.00056 -3.02485 D212 0.58593 0.00001 0.00041 0.00113 0.00154 0.58747 D213 2.72177 0.00000 0.00035 0.00097 0.00132 2.72308 D214 -1.52123 0.00001 0.00038 0.00128 0.00166 -1.51957 D215 -0.70076 0.00000 0.00036 0.00064 0.00100 -0.69976 D216 1.30653 -0.00001 0.00041 0.00055 0.00095 1.30748 D217 -2.97581 0.00000 0.00038 0.00059 0.00097 -2.97485 D218 1.39604 0.00000 0.00035 0.00062 0.00097 1.39702 D219 -2.87985 0.00000 0.00039 0.00053 0.00092 -2.87893 D220 -0.87901 0.00000 0.00036 0.00058 0.00094 -0.87807 D221 -2.79095 0.00000 0.00037 0.00079 0.00116 -2.78979 D222 -0.78366 0.00000 0.00041 0.00070 0.00112 -0.78254 D223 1.21718 0.00001 0.00039 0.00075 0.00113 1.21831 D224 -2.82367 0.00000 -0.00070 -0.00160 -0.00230 -2.82597 D225 -0.70304 0.00000 -0.00069 -0.00164 -0.00233 -0.70537 D226 1.38882 0.00000 -0.00071 -0.00148 -0.00219 1.38663 D227 -0.94180 0.00000 0.00008 0.00006 0.00014 -0.94166 D228 1.11514 0.00001 -0.00001 0.00006 0.00005 1.11519 D229 -3.07354 0.00001 0.00003 0.00009 0.00011 -3.07343 D230 -2.95306 0.00000 0.00005 0.00018 0.00023 -2.95283 D231 -0.89612 0.00001 -0.00003 0.00018 0.00015 -0.89598 D232 1.19839 0.00001 0.00000 0.00020 0.00021 1.19859 D233 1.29227 0.00000 0.00004 0.00010 0.00014 1.29241 D234 -2.93398 0.00001 -0.00005 0.00010 0.00005 -2.93392 D235 -0.83947 0.00001 -0.00002 0.00013 0.00011 -0.83936 D236 1.16515 0.00000 0.00009 -0.00012 -0.00003 1.16512 D237 -1.05612 0.00000 0.00012 -0.00013 -0.00001 -1.05613 D238 -3.10317 0.00000 0.00008 -0.00016 -0.00008 -3.10325 D239 3.09053 0.00002 0.00016 0.00103 0.00119 3.09172 D240 -0.02153 -0.00002 0.00003 -0.00070 -0.00067 -0.02220 D241 1.04299 0.00000 -0.00013 -0.00041 -0.00054 1.04245 D242 3.13263 0.00000 -0.00012 -0.00042 -0.00054 3.13209 D243 -1.06257 0.00000 -0.00013 -0.00044 -0.00057 -1.06314 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.012373 0.001800 NO RMS Displacement 0.003150 0.001200 NO Predicted change in Energy=-5.474798D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 07:13:12 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.380660 -0.193706 -0.771617 2 6 0 5.554948 0.758491 0.434162 3 6 0 5.805042 2.065717 -0.311132 4 6 0 7.337553 2.265700 -0.401656 5 6 0 8.019427 0.985185 -0.796481 6 1 0 5.360179 2.883776 0.264003 7 1 0 7.522243 3.027292 -1.173794 8 1 0 9.060433 1.000687 -1.096654 9 1 0 6.097188 0.761372 1.388435 10 8 0 6.072502 -0.336687 -0.373885 11 8 0 4.206037 0.522521 0.594556 12 8 0 5.192277 2.078163 -1.586386 13 1 0 5.341195 1.209187 -1.994169 14 8 0 7.887905 2.664645 0.855624 15 1 0 7.594900 3.573807 1.033407 16 6 0 8.040398 -1.465112 -1.200020 17 8 0 7.217901 -2.520592 -1.053882 18 8 0 9.173903 -1.528761 -1.625164 19 6 0 7.771001 -3.794997 -1.431392 20 1 0 8.044079 -3.791697 -2.489663 21 1 0 8.658211 -4.014799 -0.832580 22 1 0 6.981455 -4.519677 -1.235479 23 6 0 2.600246 0.213425 2.372689 24 6 0 1.436269 -0.259655 0.323290 25 6 0 2.306447 -1.504021 -0.041626 26 6 0 3.395046 -1.738773 1.032529 27 6 0 3.811249 -0.389083 1.635265 28 1 0 2.546168 -0.246262 3.366329 29 1 0 2.790319 -1.293080 -0.999474 30 1 0 2.924487 -2.304705 1.851379 31 1 0 4.637280 -0.522338 2.339691 32 1 0 1.908299 0.631243 -0.106778 33 8 0 1.356052 -0.105112 1.743871 34 8 0 0.154102 -0.332850 -0.236370 35 8 0 1.535972 -2.680310 -0.265049 36 1 0 1.396051 -3.133650 0.581462 37 8 0 4.462718 -2.540524 0.597236 38 1 0 5.054950 -2.012608 0.028751 39 6 0 2.800513 1.723786 2.600125 40 8 0 1.776547 2.521316 2.310448 41 8 0 3.845703 2.133299 3.055287 42 6 0 -2.067634 0.448743 0.272987 43 6 0 -3.608090 -1.012625 -0.821757 44 6 0 -3.085971 -2.045028 0.204420 45 6 0 -1.556720 -2.047415 0.207443 46 6 0 -0.999597 -0.622778 0.559645 47 1 0 -2.757565 0.462899 1.127461 48 1 0 -3.431580 -3.035593 -0.123846 49 1 0 -1.222711 -2.749152 0.988716 50 1 0 -0.750688 -0.572798 1.617937 51 1 0 -3.618468 -1.436727 -1.829623 52 8 0 -2.786609 0.143144 -0.920694 53 8 0 -4.911583 -0.680398 -0.405596 54 8 0 -3.525595 -1.762943 1.522449 55 1 0 -4.486380 -1.607981 1.478488 56 8 0 -1.171541 -2.482576 -1.072115 57 1 0 -0.194380 -2.444829 -1.087917 58 6 0 -1.469284 1.842989 0.179659 59 8 0 -2.016044 2.584947 -0.785733 60 8 0 -0.627676 2.258180 0.953438 61 6 0 -1.520669 3.936610 -0.899754 62 1 0 -2.073997 4.372884 -1.730394 63 1 0 -1.705590 4.485842 0.026034 64 1 0 -0.448712 3.926807 -1.108282 65 6 0 -7.282176 -0.489274 -0.825920 66 6 0 -6.945027 1.442420 0.586419 67 6 0 -5.864782 2.061509 -0.343871 68 6 0 -5.748568 1.278562 -1.660410 69 6 0 -5.854223 -0.224962 -1.391108 70 1 0 -7.938357 -0.727584 -1.668689 71 1 0 -4.896861 2.042344 0.176002 72 1 0 -6.623805 1.545879 -2.263932 73 1 0 -5.703119 -0.795050 -2.315820 74 1 0 -6.485816 0.796353 1.338320 75 8 0 -7.854755 0.639599 -0.203095 76 8 0 -7.676803 2.405814 1.242763 77 1 0 -7.748387 3.162210 0.631824 78 8 0 -6.232276 3.409598 -0.624175 79 1 0 -5.725722 3.671514 -1.411085 80 8 0 -4.628944 1.695106 -2.417835 81 1 0 -3.819101 1.442504 -1.929109 82 6 0 -7.243593 -1.709407 0.103785 83 8 0 -7.280597 -2.843546 -0.624956 84 8 0 -7.160535 -1.678618 1.311034 85 1 0 1.000893 2.029330 1.958683 86 6 0 -7.185278 -4.067219 0.127593 87 1 0 -8.009027 -4.139769 0.841699 88 1 0 -7.240925 -4.868676 -0.609013 89 1 0 -6.237452 -4.108770 0.671436 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1242654 0.0232813 0.0213861 Leave Link 202 at Thu Mar 27 07:13:12 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7761.2705031337 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 07:13:12 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 716 716 722 729 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 07:13:14 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 07:13:15 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= 0.000068 0.000148 0.000097 Rot= 1.000000 0.000051 -0.000008 -0.000014 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 07:13:16 2014, MaxMem= 1048576000 cpu: 14.7 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.98174799351 DIIS: error= 7.51D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98174799351 IErMin= 1 ErrMin= 7.51D-05 ErrMax= 7.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 1.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.407 Goal= None Shift= 0.000 RMSDP=8.49D-06 MaxDP=4.42D-04 OVMax= 4.66D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.49D-06 CP: 1.00D+00 E= -2856.98177917729 Delta-E= -0.000031183785 Rises=F Damp=F DIIS: error= 9.05D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.98177917729 IErMin= 2 ErrMin= 9.05D-06 ErrMax= 9.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-07 BMatP= 1.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-01 0.105D+01 Coeff: -0.521D-01 0.105D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=1.20D-04 DE=-3.12D-05 OVMax= 1.76D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.56D-06 CP: 1.00D+00 1.07D+00 E= -2856.98177908786 Delta-E= 0.000000089429 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.98177917729 IErMin= 2 ErrMin= 9.05D-06 ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-07 BMatP= 3.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-01 0.652D+00 0.394D+00 Coeff: -0.460D-01 0.652D+00 0.394D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=9.59D-07 MaxDP=1.05D-04 DE= 8.94D-08 OVMax= 1.59D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.54D-07 CP: 1.00D+00 1.08D+00 4.64D-01 E= -2856.98177959278 Delta-E= -0.000000504913 Rises=F Damp=F DIIS: error= 6.31D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.98177959278 IErMin= 4 ErrMin= 6.31D-06 ErrMax= 6.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-08 BMatP= 3.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-01 0.237D+00 0.209D+00 0.573D+00 Coeff: -0.185D-01 0.237D+00 0.209D+00 0.573D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=3.34D-05 DE=-5.05D-07 OVMax= 5.35D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.91D-07 CP: 1.00D+00 1.09D+00 4.97D-01 7.21D-01 E= -2856.98177960914 Delta-E= -0.000000016358 Rises=F Damp=F DIIS: error= 3.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.98177960914 IErMin= 5 ErrMin= 3.14D-06 ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-09 BMatP= 3.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-02 0.688D-01 0.854D-01 0.386D+00 0.466D+00 Coeff: -0.598D-02 0.688D-01 0.854D-01 0.386D+00 0.466D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=1.35D-05 DE=-1.64D-08 OVMax= 2.07D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.74D-08 CP: 1.00D+00 1.09D+00 5.03D-01 7.92D-01 5.80D-01 E= -2856.98177961562 Delta-E= -0.000000006488 Rises=F Damp=F DIIS: error= 5.61D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.98177961562 IErMin= 6 ErrMin= 5.61D-07 ErrMax= 5.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-10 BMatP= 8.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.880D-03 0.745D-02 0.188D-01 0.122D+00 0.223D+00 0.629D+00 Coeff: -0.880D-03 0.745D-02 0.188D-01 0.122D+00 0.223D+00 0.629D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=2.33D-06 DE=-6.49D-09 OVMax= 3.71D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.86D-08 CP: 1.00D+00 1.09D+00 5.07D-01 8.07D-01 6.20D-01 CP: 6.80D-01 E= -2856.98177961608 Delta-E= -0.000000000453 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.98177961608 IErMin= 7 ErrMin= 1.82D-07 ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-11 BMatP= 3.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-03-0.405D-02 0.110D-02 0.271D-01 0.786D-01 0.370D+00 Coeff-Com: 0.526D+00 Coeff: 0.191D-03-0.405D-02 0.110D-02 0.271D-01 0.786D-01 0.370D+00 Coeff: 0.526D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=9.98D-07 DE=-4.53D-10 OVMax= 1.76D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.30D-09 CP: 1.00D+00 1.09D+00 5.07D-01 8.08D-01 6.28D-01 CP: 7.59D-01 5.81D-01 E= -2856.98177961605 Delta-E= 0.000000000031 Rises=F Damp=F DIIS: error= 7.95D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.98177961608 IErMin= 8 ErrMin= 7.95D-08 ErrMax= 7.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-12 BMatP= 6.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-03-0.323D-02-0.102D-02 0.571D-02 0.288D-01 0.175D+00 Coeff-Com: 0.327D+00 0.467D+00 Coeff: 0.194D-03-0.323D-02-0.102D-02 0.571D-02 0.288D-01 0.175D+00 Coeff: 0.327D+00 0.467D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.70D-09 MaxDP=4.70D-07 DE= 3.09D-11 OVMax= 6.26D-07 SCF Done: E(RB3LYP) = -2856.98177962 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0086 KE= 2.832512628507D+03 PE=-2.221534522389D+04 EE= 8.764580312635D+03 Leave Link 502 at Thu Mar 27 07:15:45 2014, MaxMem= 1048576000 cpu: 1186.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 07:15:46 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 07:15:46 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 07:16:40 2014, MaxMem= 1048576000 cpu: 430.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.92022144D-01-1.19296538D+00-1.12402891D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031618 0.000000796 0.000009147 2 6 -0.000002738 0.000008456 0.000002956 3 6 -0.000031760 -0.000013569 -0.000001781 4 6 0.000034236 0.000031534 0.000045354 5 6 -0.000004160 -0.000016441 -0.000009474 6 1 0.000003445 0.000008029 0.000017511 7 1 -0.000001284 0.000002997 -0.000002950 8 1 0.000005801 -0.000000338 -0.000004279 9 1 0.000016046 0.000016638 0.000002095 10 8 -0.000031062 -0.000015897 -0.000000295 11 8 0.000005257 0.000001316 -0.000015356 12 8 0.000004317 -0.000011838 0.000002987 13 1 0.000000871 -0.000005101 -0.000009889 14 8 -0.000025815 -0.000016552 -0.000037802 15 1 0.000005046 -0.000003661 -0.000000243 16 6 -0.000038147 0.000030951 -0.000038317 17 8 -0.000012321 -0.000003104 0.000017370 18 8 0.000031456 -0.000005906 0.000015822 19 6 0.000010491 -0.000006879 -0.000005983 20 1 0.000000633 0.000003401 -0.000001081 21 1 0.000003345 -0.000000162 0.000006371 22 1 -0.000006223 0.000000448 0.000007507 23 6 0.000044654 -0.000035961 -0.000043812 24 6 -0.000060777 -0.000039727 0.000037605 25 6 0.000054150 0.000019552 0.000020251 26 6 0.000002075 0.000008081 -0.000026069 27 6 -0.000017620 -0.000027321 -0.000004568 28 1 -0.000011374 0.000012018 0.000009746 29 1 0.000015347 -0.000002191 -0.000004919 30 1 -0.000001253 -0.000004136 0.000021306 31 1 0.000006816 0.000011258 0.000005683 32 1 -0.000010268 0.000012273 -0.000010780 33 8 0.000012008 0.000010818 -0.000028111 34 8 0.000003153 0.000066449 -0.000015637 35 8 -0.000015975 -0.000034236 0.000021358 36 1 0.000019307 -0.000006368 -0.000000531 37 8 -0.000008401 0.000003887 0.000004403 38 1 0.000002757 0.000004296 -0.000009525 39 6 -0.000162781 0.000039088 0.000122335 40 8 0.000080357 -0.000026250 -0.000009110 41 8 0.000097141 0.000015679 -0.000039702 42 6 -0.000002596 0.000028966 0.000037935 43 6 -0.000012657 -0.000006504 0.000008113 44 6 -0.000001568 0.000022706 -0.000011169 45 6 -0.000030893 -0.000066521 -0.000031836 46 6 0.000027908 0.000053808 0.000009273 47 1 0.000002625 -0.000001397 -0.000000053 48 1 0.000012375 -0.000017704 0.000007806 49 1 -0.000001141 0.000008758 0.000013882 50 1 0.000016343 -0.000005988 0.000006122 51 1 -0.000005339 0.000008427 -0.000015284 52 8 0.000050255 -0.000046636 -0.000040376 53 8 -0.000024542 -0.000068435 0.000063217 54 8 0.000020267 -0.000037457 0.000001914 55 1 -0.000000710 0.000028020 -0.000012829 56 8 -0.000018491 0.000037835 0.000008622 57 1 -0.000006983 -0.000010525 -0.000001100 58 6 -0.000057681 0.000008037 -0.000045566 59 8 0.000018155 -0.000027183 0.000025125 60 8 0.000006864 0.000015309 0.000015647 61 6 0.000007890 0.000023715 -0.000012722 62 1 -0.000004487 -0.000007416 -0.000005528 63 1 -0.000002123 -0.000000839 0.000005096 64 1 0.000000832 -0.000001436 0.000000856 65 6 0.000095922 -0.000009595 -0.000027631 66 6 0.000004968 0.000062815 0.000019019 67 6 0.000013465 -0.000010976 -0.000001006 68 6 0.000050955 0.000045188 -0.000035427 69 6 -0.000044059 0.000061593 -0.000021634 70 1 0.000000884 -0.000024058 -0.000007830 71 1 -0.000004433 0.000007246 -0.000001770 72 1 -0.000012254 -0.000000853 -0.000003604 73 1 0.000002171 -0.000009072 -0.000007501 74 1 -0.000006451 -0.000008372 0.000008905 75 8 -0.000037413 -0.000028995 -0.000004914 76 8 -0.000013031 -0.000042180 0.000024350 77 1 0.000015139 -0.000006384 -0.000007775 78 8 0.000027633 0.000008588 -0.000020485 79 1 -0.000014382 -0.000006726 -0.000002713 80 8 -0.000043087 -0.000030682 0.000004718 81 1 -0.000002574 0.000011309 0.000005713 82 6 -0.000151889 0.000034806 0.000046951 83 8 0.000039791 -0.000027969 -0.000029871 84 8 0.000060709 0.000005492 0.000005840 85 1 -0.000025465 -0.000012096 -0.000025948 86 6 0.000003824 0.000010536 0.000009060 87 1 -0.000005329 0.000000791 0.000003722 88 1 -0.000001287 -0.000001918 -0.000006672 89 1 0.000003521 0.000001643 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162781 RMS 0.000028947 Leave Link 716 at Thu Mar 27 07:16:40 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 0.000074190 RMS 0.000015928 Search for a local minimum. Step number 28 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15928D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -2.45D-07 DEPred=-5.47D-07 R= 4.47D-01 Trust test= 4.47D-01 RLast= 1.56D-02 DXMaxT set to 5.80D-01 ITU= 0 0 1 1 1 0 1 0 1 1 0 1 0 1 0 -1 1 1 1 1 ITU= 0 -1 1 0 0 -1 1 0 Eigenvalues --- 0.00055 0.00182 0.00285 0.00409 0.00521 Eigenvalues --- 0.00535 0.00566 0.00606 0.00735 0.00823 Eigenvalues --- 0.00888 0.01051 0.01076 0.01077 0.01179 Eigenvalues --- 0.01260 0.01282 0.01283 0.01321 0.01393 Eigenvalues --- 0.01406 0.01433 0.01497 0.01527 0.01549 Eigenvalues --- 0.01562 0.01591 0.01646 0.01720 0.01856 Eigenvalues --- 0.02014 0.02085 0.02102 0.02161 0.02172 Eigenvalues --- 0.02231 0.02296 0.02537 0.02959 0.03064 Eigenvalues --- 0.03189 0.03334 0.03535 0.03658 0.03834 Eigenvalues --- 0.03952 0.04143 0.04201 0.04303 0.04358 Eigenvalues --- 0.04472 0.04550 0.04652 0.04701 0.04757 Eigenvalues --- 0.04799 0.04840 0.04959 0.04987 0.05009 Eigenvalues --- 0.05124 0.05319 0.05348 0.05441 0.05473 Eigenvalues --- 0.05551 0.05578 0.05684 0.05767 0.05802 Eigenvalues --- 0.05887 0.06026 0.06065 0.06197 0.06364 Eigenvalues --- 0.06444 0.06558 0.06680 0.06712 0.06756 Eigenvalues --- 0.06855 0.07011 0.07020 0.07168 0.07250 Eigenvalues --- 0.07459 0.07599 0.07720 0.07851 0.07903 Eigenvalues --- 0.07989 0.08444 0.08655 0.09128 0.09499 Eigenvalues --- 0.09617 0.09878 0.10238 0.10256 0.10275 Eigenvalues --- 0.10488 0.10671 0.10704 0.10721 0.11480 Eigenvalues --- 0.11608 0.11951 0.12095 0.12870 0.13415 Eigenvalues --- 0.13536 0.14699 0.15861 0.15922 0.15944 Eigenvalues --- 0.15960 0.15993 0.15999 0.15999 0.16000 Eigenvalues --- 0.16002 0.16007 0.16011 0.16027 0.16037 Eigenvalues --- 0.16043 0.16077 0.16111 0.16177 0.16215 Eigenvalues --- 0.16402 0.16636 0.16811 0.16846 0.17127 Eigenvalues --- 0.17642 0.17888 0.18458 0.18715 0.19121 Eigenvalues --- 0.19445 0.19808 0.20048 0.20157 0.20235 Eigenvalues --- 0.20695 0.20811 0.21336 0.21667 0.22024 Eigenvalues --- 0.22693 0.23262 0.23499 0.23959 0.24438 Eigenvalues --- 0.24965 0.24996 0.25002 0.25012 0.25048 Eigenvalues --- 0.25082 0.25202 0.25357 0.25759 0.25851 Eigenvalues --- 0.26441 0.26870 0.26986 0.27231 0.27412 Eigenvalues --- 0.27521 0.27706 0.27849 0.28010 0.28265 Eigenvalues --- 0.28460 0.28810 0.29461 0.30018 0.30296 Eigenvalues --- 0.30498 0.30546 0.30567 0.30637 0.30643 Eigenvalues --- 0.30682 0.30691 0.30728 0.30835 0.30912 Eigenvalues --- 0.30969 0.31059 0.31138 0.31161 0.31203 Eigenvalues --- 0.31282 0.31494 0.31572 0.31698 0.31765 Eigenvalues --- 0.31784 0.31804 0.31870 0.31918 0.31930 Eigenvalues --- 0.31938 0.31942 0.32242 0.32951 0.33465 Eigenvalues --- 0.34108 0.35549 0.36477 0.37164 0.37704 Eigenvalues --- 0.38141 0.38475 0.39011 0.39660 0.40603 Eigenvalues --- 0.40807 0.40883 0.41027 0.41096 0.41440 Eigenvalues --- 0.42202 0.42303 0.42614 0.42803 0.42989 Eigenvalues --- 0.43465 0.44071 0.44165 0.44288 0.44665 Eigenvalues --- 0.45298 0.46547 0.47730 0.50847 0.51398 Eigenvalues --- 0.52296 0.52406 0.52965 0.53145 0.53286 Eigenvalues --- 0.53493 0.53536 0.53805 0.54089 0.54113 Eigenvalues --- 0.54167 0.54226 0.55273 0.55981 0.65828 Eigenvalues --- 0.68075 0.88386 0.88618 0.89784 0.89994 Eigenvalues --- 1.10742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.58400395D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.75D-07 SmlDif= 1.00D-05 RMS Error= 0.4162449007D-04 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.66407 0.49858 -0.13655 -0.06915 0.04305 Iteration 1 RMS(Cart)= 0.00122397 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 5.83D-03 DCOld= 1.00D+10 DXMaxT= 5.80D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53422 -0.00001 0.00000 0.00001 0.00000 2.53423 R2 2.59788 0.00002 0.00000 0.00004 0.00003 2.59791 R3 2.82529 -0.00002 0.00000 -0.00004 -0.00004 2.82525 R4 2.88259 -0.00002 -0.00001 0.00001 0.00000 2.88259 R5 2.07411 0.00001 -0.00001 0.00004 0.00003 2.07414 R6 2.75162 0.00000 -0.00001 0.00005 0.00004 2.75166 R7 2.60547 -0.00001 0.00002 -0.00004 -0.00002 2.60546 R8 2.92559 0.00002 -0.00001 0.00008 0.00007 2.92566 R9 2.06828 0.00001 -0.00001 0.00005 0.00004 2.06833 R10 2.67375 0.00000 -0.00001 0.00003 0.00002 2.67377 R11 2.84123 0.00001 0.00000 0.00004 0.00003 2.84127 R12 2.07898 0.00000 0.00000 0.00002 0.00002 2.07900 R13 2.70092 -0.00005 0.00001 -0.00012 -0.00011 2.70081 R14 2.04758 0.00001 -0.00001 0.00003 0.00003 2.04760 R15 2.71881 0.00000 0.00000 0.00001 0.00001 2.71883 R16 1.83565 0.00001 0.00000 0.00000 0.00000 1.83565 R17 1.83608 -0.00001 0.00000 -0.00001 -0.00001 1.83607 R18 2.54370 0.00001 -0.00001 0.00002 0.00002 2.54371 R19 2.29088 0.00002 0.00000 0.00003 0.00003 2.29091 R20 2.72051 0.00001 0.00000 0.00001 0.00001 2.72052 R21 2.06536 0.00000 -0.00001 0.00003 0.00002 2.06538 R22 2.06494 0.00001 -0.00001 0.00003 0.00002 2.06496 R23 2.05878 0.00001 -0.00001 0.00004 0.00003 2.05881 R24 2.91125 -0.00001 0.00000 0.00003 0.00003 2.91127 R25 2.07143 0.00000 -0.00001 0.00005 0.00004 2.07147 R26 2.70231 0.00003 0.00002 -0.00003 -0.00001 2.70230 R27 2.91105 0.00002 -0.00001 0.00004 0.00003 2.91108 R28 2.95113 0.00006 -0.00007 0.00020 0.00013 2.95127 R29 2.07136 0.00001 0.00000 0.00003 0.00003 2.07139 R30 2.70460 0.00000 0.00001 -0.00005 -0.00004 2.70456 R31 2.64732 0.00003 0.00002 -0.00003 -0.00001 2.64731 R32 2.92387 -0.00003 0.00006 -0.00014 -0.00008 2.92378 R33 2.06673 0.00001 -0.00002 0.00007 0.00006 2.06678 R34 2.69059 0.00003 0.00003 -0.00005 -0.00001 2.69058 R35 2.90193 -0.00003 -0.00002 -0.00001 -0.00004 2.90189 R36 2.08061 0.00002 -0.00001 0.00008 0.00006 2.08067 R37 2.65384 -0.00001 0.00000 -0.00003 -0.00003 2.65382 R38 2.06690 0.00001 -0.00001 0.00005 0.00004 2.06693 R39 2.70483 0.00001 -0.00002 0.00004 0.00002 2.70485 R40 1.83379 0.00000 0.00001 -0.00003 -0.00002 1.83377 R41 1.84440 0.00001 0.00000 0.00001 0.00001 1.84442 R42 2.51303 -0.00006 0.00000 -0.00004 -0.00005 2.51299 R43 2.28906 0.00007 0.00000 0.00006 0.00006 2.28912 R44 1.85870 0.00004 0.00000 0.00005 0.00005 1.85874 R45 2.90983 0.00003 -0.00005 0.00015 0.00011 2.90994 R46 2.07554 0.00000 -0.00001 0.00003 0.00002 2.07556 R47 2.69589 0.00004 0.00003 -0.00004 -0.00001 2.69587 R48 2.87254 0.00000 -0.00002 0.00006 0.00004 2.87259 R49 2.92237 -0.00002 0.00001 -0.00005 -0.00004 2.92233 R50 2.06643 0.00001 -0.00001 0.00004 0.00003 2.06647 R51 2.68608 0.00002 0.00001 0.00000 0.00001 2.68609 R52 2.66087 0.00004 0.00000 0.00006 0.00006 2.66093 R53 2.88988 -0.00003 0.00001 -0.00003 -0.00002 2.88985 R54 2.07734 0.00001 -0.00001 0.00004 0.00004 2.07738 R55 2.67918 -0.00002 -0.00001 0.00001 0.00001 2.67918 R56 2.96634 0.00006 0.00005 0.00000 0.00005 2.96639 R57 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 R58 2.65572 -0.00002 -0.00002 0.00004 0.00002 2.65574 R59 2.05662 0.00001 -0.00001 0.00004 0.00003 2.05665 R60 2.71702 0.00006 -0.00002 0.00016 0.00014 2.71716 R61 1.84096 0.00001 0.00000 0.00002 0.00002 1.84098 R62 1.84819 -0.00001 0.00000 -0.00001 -0.00001 1.84817 R63 2.52222 -0.00003 0.00000 -0.00001 -0.00001 2.52221 R64 2.29850 0.00002 0.00000 0.00005 0.00005 2.29855 R65 2.72893 0.00002 0.00000 0.00003 0.00003 2.72896 R66 2.05839 0.00000 -0.00001 0.00003 0.00002 2.05841 R67 2.06399 0.00001 -0.00001 0.00003 0.00003 2.06401 R68 2.06376 0.00000 -0.00001 0.00003 0.00002 2.06378 R69 2.94479 -0.00003 -0.00001 0.00002 0.00001 2.94480 R70 2.06804 0.00001 -0.00001 0.00004 0.00003 2.06807 R71 2.66586 0.00000 0.00002 -0.00008 -0.00005 2.66581 R72 2.89971 -0.00001 -0.00002 0.00009 0.00007 2.89977 R73 2.93707 0.00004 0.00002 -0.00001 0.00001 2.93708 R74 2.06459 0.00001 0.00000 0.00003 0.00003 2.06462 R75 2.73551 0.00003 0.00005 -0.00005 0.00000 2.73551 R76 2.60097 -0.00003 -0.00001 0.00001 0.00000 2.60097 R77 2.90292 0.00001 -0.00002 0.00006 0.00004 2.90296 R78 2.07656 0.00000 -0.00001 0.00004 0.00002 2.07658 R79 2.69309 0.00000 0.00001 0.00000 0.00000 2.69309 R80 2.89336 0.00002 0.00002 -0.00001 0.00000 2.89337 R81 2.07159 0.00001 -0.00001 0.00006 0.00005 2.07164 R82 2.67298 -0.00005 -0.00001 -0.00003 -0.00004 2.67294 R83 2.07261 0.00001 0.00000 0.00004 0.00003 2.07264 R84 1.84237 0.00000 0.00000 0.00001 0.00001 1.84237 R85 1.83647 -0.00001 0.00001 -0.00004 -0.00003 1.83644 R86 1.85010 0.00000 0.00000 0.00000 0.00000 1.85011 R87 2.54847 0.00003 -0.00002 0.00009 0.00008 2.54855 R88 2.28750 0.00001 0.00001 -0.00001 0.00000 2.28750 R89 2.72068 -0.00001 0.00000 -0.00002 -0.00001 2.72066 R90 2.06471 0.00001 -0.00001 0.00004 0.00003 2.06474 R91 2.05973 0.00001 -0.00001 0.00004 0.00003 2.05976 R92 2.06652 0.00000 -0.00001 0.00003 0.00002 2.06655 A1 2.15321 0.00001 0.00000 0.00001 0.00001 2.15322 A2 2.13183 0.00000 0.00000 0.00002 0.00002 2.13185 A3 1.99803 -0.00001 0.00000 -0.00003 -0.00003 1.99800 A4 1.91936 -0.00002 0.00003 -0.00019 -0.00016 1.91920 A5 1.89140 0.00001 0.00001 0.00000 0.00001 1.89141 A6 1.94326 0.00000 -0.00002 0.00011 0.00009 1.94335 A7 1.88479 0.00001 0.00003 -0.00004 -0.00001 1.88478 A8 1.96345 0.00001 0.00000 0.00007 0.00007 1.96352 A9 1.85832 -0.00002 -0.00004 0.00004 0.00000 1.85832 A10 1.87713 0.00000 0.00000 -0.00005 -0.00005 1.87708 A11 1.89351 0.00000 -0.00001 0.00001 0.00001 1.89352 A12 1.95725 0.00000 0.00000 0.00001 0.00002 1.95727 A13 1.91402 0.00000 0.00000 -0.00003 -0.00003 1.91399 A14 1.95505 0.00000 0.00001 -0.00001 0.00001 1.95506 A15 1.86609 0.00001 -0.00001 0.00006 0.00005 1.86614 A16 1.93294 0.00000 -0.00001 -0.00001 -0.00001 1.93292 A17 1.87197 0.00000 -0.00001 0.00006 0.00005 1.87202 A18 1.94528 0.00000 0.00000 -0.00003 -0.00003 1.94525 A19 1.90619 0.00000 0.00001 -0.00002 -0.00001 1.90618 A20 1.86931 0.00000 0.00000 -0.00003 -0.00003 1.86927 A21 1.93855 0.00000 0.00000 0.00004 0.00003 1.93859 A22 2.12681 0.00000 0.00000 -0.00001 -0.00001 2.12680 A23 2.06614 0.00000 0.00001 -0.00002 -0.00002 2.06613 A24 2.09011 0.00000 0.00000 0.00003 0.00002 2.09014 A25 2.00485 -0.00001 0.00002 -0.00004 -0.00002 2.00483 A26 2.04998 -0.00002 0.00000 -0.00003 -0.00003 2.04994 A27 1.87979 0.00001 0.00000 0.00004 0.00004 1.87983 A28 1.88181 0.00001 0.00000 0.00003 0.00003 1.88184 A29 1.94558 -0.00001 0.00001 -0.00004 -0.00003 1.94555 A30 2.16245 0.00001 -0.00001 0.00003 0.00002 2.16248 A31 2.17516 0.00000 0.00000 0.00001 0.00001 2.17516 A32 2.01629 0.00000 0.00000 0.00000 0.00000 2.01628 A33 1.92541 0.00000 0.00001 -0.00002 -0.00002 1.92540 A34 1.92442 0.00000 0.00000 -0.00002 -0.00001 1.92441 A35 1.83718 -0.00001 0.00001 -0.00005 -0.00004 1.83714 A36 1.90536 0.00000 -0.00001 0.00003 0.00003 1.90539 A37 1.93607 0.00001 0.00000 0.00003 0.00003 1.93610 A38 1.93486 0.00000 0.00000 0.00001 0.00001 1.93486 A39 1.88459 0.00001 -0.00001 0.00014 0.00013 1.88473 A40 1.96745 0.00000 0.00001 -0.00001 0.00000 1.96745 A41 1.93043 0.00000 -0.00002 0.00009 0.00007 1.93050 A42 1.83617 0.00000 0.00001 0.00003 0.00005 1.83622 A43 1.85850 -0.00001 -0.00001 -0.00004 -0.00004 1.85846 A44 1.97843 0.00001 0.00002 -0.00021 -0.00019 1.97823 A45 1.89230 0.00001 0.00004 -0.00010 -0.00006 1.89224 A46 1.92752 -0.00004 -0.00004 -0.00001 -0.00004 1.92747 A47 1.95519 0.00002 -0.00006 0.00031 0.00025 1.95544 A48 1.90267 0.00000 -0.00001 0.00004 0.00003 1.90270 A49 1.85444 -0.00003 0.00004 -0.00028 -0.00024 1.85421 A50 1.92930 0.00003 0.00003 0.00002 0.00005 1.92935 A51 1.92912 0.00003 0.00004 -0.00005 -0.00001 1.92912 A52 1.87286 -0.00001 0.00005 -0.00009 -0.00004 1.87282 A53 1.97517 0.00002 -0.00001 0.00003 0.00002 1.97518 A54 1.90287 -0.00001 0.00000 -0.00002 -0.00002 1.90285 A55 1.94370 -0.00004 -0.00005 0.00003 -0.00002 1.94369 A56 1.83520 0.00001 -0.00004 0.00011 0.00007 1.83527 A57 1.90692 0.00001 0.00005 -0.00010 -0.00005 1.90687 A58 1.86880 0.00000 -0.00002 0.00009 0.00007 1.86887 A59 1.98923 -0.00001 0.00002 -0.00009 -0.00007 1.98916 A60 1.85011 -0.00001 0.00003 -0.00014 -0.00010 1.85001 A61 2.00136 0.00000 -0.00006 0.00010 0.00005 2.00140 A62 1.83589 0.00000 -0.00002 0.00014 0.00012 1.83601 A63 1.89035 0.00000 0.00003 -0.00002 0.00000 1.89035 A64 1.92554 0.00000 -0.00007 0.00010 0.00004 1.92558 A65 1.91328 0.00000 0.00001 -0.00005 -0.00004 1.91324 A66 1.89501 0.00000 0.00005 -0.00009 -0.00005 1.89497 A67 1.91031 0.00000 -0.00001 0.00002 0.00000 1.91031 A68 1.92879 0.00000 -0.00001 0.00005 0.00004 1.92883 A69 1.99517 0.00002 0.00001 -0.00006 -0.00005 1.99512 A70 2.12483 0.00001 0.00012 -0.00030 -0.00018 2.12465 A71 1.90403 -0.00001 -0.00004 -0.00004 -0.00007 1.90395 A72 1.91034 0.00000 0.00000 0.00001 0.00001 1.91035 A73 2.04400 0.00000 0.00002 -0.00007 -0.00005 2.04395 A74 2.09338 -0.00002 0.00000 0.00000 0.00000 2.09337 A75 2.14539 0.00002 0.00000 0.00009 0.00009 2.14548 A76 1.96616 0.00001 0.00000 0.00001 0.00001 1.96617 A77 1.87532 0.00000 0.00002 -0.00002 0.00000 1.87532 A78 1.93507 -0.00002 -0.00002 -0.00005 -0.00007 1.93499 A79 1.95700 0.00005 0.00000 0.00005 0.00004 1.95704 A80 1.91467 0.00000 0.00000 0.00002 0.00003 1.91469 A81 1.85793 -0.00001 0.00002 -0.00005 -0.00003 1.85790 A82 1.92143 -0.00002 -0.00002 0.00006 0.00004 1.92147 A83 1.93466 0.00001 0.00000 0.00004 0.00004 1.93470 A84 1.97566 -0.00001 0.00002 -0.00008 -0.00006 1.97560 A85 1.84829 -0.00002 -0.00001 -0.00002 -0.00003 1.84826 A86 1.83039 -0.00001 -0.00002 -0.00004 -0.00005 1.83034 A87 1.93385 0.00000 0.00001 -0.00006 -0.00005 1.93380 A88 1.94307 0.00003 -0.00001 0.00015 0.00015 1.94321 A89 1.91769 0.00000 0.00005 -0.00013 -0.00007 1.91762 A90 1.87263 0.00000 -0.00001 0.00010 0.00009 1.87272 A91 1.95991 0.00001 -0.00001 0.00002 0.00002 1.95993 A92 1.88975 0.00000 -0.00001 -0.00001 -0.00002 1.88974 A93 1.88447 -0.00001 0.00002 -0.00009 -0.00007 1.88440 A94 1.93843 0.00000 -0.00004 0.00010 0.00005 1.93849 A95 1.93258 0.00004 0.00007 -0.00012 -0.00005 1.93253 A96 1.88125 -0.00001 -0.00001 -0.00002 -0.00003 1.88122 A97 1.84706 -0.00003 -0.00001 0.00007 0.00005 1.84711 A98 1.88734 -0.00002 -0.00002 0.00002 0.00000 1.88734 A99 1.96930 -0.00001 0.00000 -0.00004 -0.00004 1.96926 A100 1.94470 0.00002 -0.00002 0.00010 0.00007 1.94478 A101 1.89082 0.00004 -0.00003 0.00009 0.00006 1.89088 A102 1.92317 -0.00002 -0.00002 -0.00004 -0.00006 1.92311 A103 1.92532 -0.00001 0.00003 -0.00011 -0.00007 1.92524 A104 1.92156 -0.00003 0.00000 -0.00004 -0.00004 1.92152 A105 1.88358 0.00002 0.00001 0.00011 0.00012 1.88370 A106 1.91881 0.00001 0.00000 -0.00001 0.00000 1.91881 A107 1.99019 0.00003 0.00000 0.00002 0.00002 1.99021 A108 2.07040 0.00002 0.00001 -0.00010 -0.00009 2.07032 A109 1.87079 -0.00002 -0.00004 0.00013 0.00009 1.87088 A110 1.85105 0.00001 0.00001 0.00003 0.00003 1.85108 A111 1.97473 0.00000 -0.00002 0.00007 0.00005 1.97478 A112 2.14886 0.00001 0.00002 -0.00007 -0.00005 2.14881 A113 2.15776 0.00000 0.00002 -0.00001 0.00001 2.15777 A114 2.02295 0.00002 0.00000 0.00009 0.00009 2.02304 A115 1.83469 -0.00001 0.00000 -0.00004 -0.00004 1.83465 A116 1.92375 0.00000 -0.00001 0.00001 0.00000 1.92375 A117 1.92132 0.00000 0.00001 -0.00001 0.00000 1.92132 A118 1.93795 0.00001 -0.00001 0.00004 0.00003 1.93799 A119 1.93543 0.00001 0.00000 0.00003 0.00003 1.93546 A120 1.90980 0.00000 0.00001 -0.00004 -0.00002 1.90977 A121 1.88291 -0.00001 0.00001 -0.00002 -0.00002 1.88289 A122 1.97831 0.00001 0.00001 0.00000 0.00000 1.97831 A123 1.90877 0.00002 0.00002 0.00005 0.00007 1.90884 A124 1.84511 0.00001 -0.00002 0.00010 0.00008 1.84519 A125 1.88443 0.00000 0.00001 -0.00013 -0.00012 1.88431 A126 1.95952 -0.00003 -0.00003 0.00001 -0.00002 1.95949 A127 1.93408 0.00000 0.00004 -0.00010 -0.00006 1.93402 A128 1.90843 -0.00001 0.00002 -0.00006 -0.00005 1.90838 A129 1.95643 0.00004 -0.00001 0.00009 0.00008 1.95651 A130 1.88762 0.00000 -0.00004 0.00006 0.00002 1.88764 A131 1.88514 -0.00002 0.00001 -0.00002 -0.00001 1.88513 A132 1.89036 -0.00001 -0.00002 0.00004 0.00002 1.89037 A133 1.94179 0.00001 0.00001 -0.00003 -0.00003 1.94176 A134 1.89873 -0.00001 0.00000 0.00002 0.00002 1.89876 A135 1.89156 0.00002 0.00003 -0.00006 -0.00002 1.89154 A136 1.90703 0.00000 0.00001 0.00000 0.00001 1.90704 A137 1.91035 -0.00002 -0.00004 0.00009 0.00005 1.91041 A138 1.91420 0.00000 -0.00001 -0.00002 -0.00003 1.91416 A139 1.92254 -0.00001 0.00001 0.00000 0.00001 1.92255 A140 1.86204 0.00001 0.00002 -0.00006 -0.00005 1.86200 A141 1.94842 0.00000 0.00000 0.00001 0.00001 1.94843 A142 1.85584 0.00000 0.00000 -0.00009 -0.00009 1.85575 A143 2.02415 0.00001 -0.00001 0.00005 0.00004 2.02420 A144 1.83937 0.00000 -0.00002 0.00008 0.00006 1.83943 A145 1.87386 -0.00004 0.00001 -0.00006 -0.00005 1.87381 A146 1.96750 0.00004 0.00000 0.00015 0.00016 1.96765 A147 1.89962 -0.00001 0.00000 -0.00010 -0.00010 1.89952 A148 1.86877 0.00001 0.00002 0.00000 0.00002 1.86879 A149 1.92184 0.00000 -0.00001 -0.00002 -0.00002 1.92181 A150 1.93117 -0.00001 -0.00002 0.00002 0.00000 1.93117 A151 2.01475 0.00000 0.00003 -0.00016 -0.00013 2.01462 A152 1.85799 -0.00003 0.00000 -0.00008 -0.00008 1.85791 A153 1.85438 0.00000 -0.00003 0.00010 0.00007 1.85445 A154 1.88753 0.00000 0.00000 -0.00002 -0.00002 1.88752 A155 1.91837 -0.00002 0.00001 -0.00010 -0.00008 1.91829 A156 2.19661 0.00000 -0.00004 0.00012 0.00008 2.19670 A157 2.16783 0.00001 0.00000 -0.00004 -0.00004 2.16779 A158 2.01585 -0.00001 -0.00001 0.00000 -0.00001 2.01584 A159 1.92640 0.00000 0.00000 0.00001 0.00000 1.92640 A160 1.84246 -0.00001 0.00000 -0.00003 -0.00003 1.84243 A161 1.92797 0.00000 0.00000 0.00001 0.00001 1.92798 A162 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A163 1.90276 0.00000 0.00000 0.00002 0.00002 1.90278 A164 1.93093 0.00000 0.00001 -0.00001 0.00000 1.93093 D1 -0.01431 0.00000 -0.00005 0.00036 0.00031 -0.01400 D2 3.11061 0.00000 -0.00002 0.00009 0.00007 3.11068 D3 3.11040 0.00001 -0.00005 0.00037 0.00032 3.11072 D4 -0.04786 0.00000 -0.00002 0.00010 0.00008 -0.04778 D5 -0.34553 0.00000 0.00010 -0.00027 -0.00017 -0.34569 D6 2.81177 0.00000 0.00010 -0.00028 -0.00017 2.81159 D7 3.11221 -0.00001 -0.00010 0.00009 -0.00001 3.11220 D8 -0.03001 0.00002 0.00026 0.00001 0.00026 -0.02975 D9 -0.04487 -0.00001 -0.00010 0.00010 0.00000 -0.04487 D10 3.09609 0.00002 0.00025 0.00002 0.00027 3.09636 D11 0.92187 0.00000 0.00007 -0.00020 -0.00013 0.92174 D12 -1.14723 0.00000 0.00008 -0.00014 -0.00007 -1.14730 D13 3.07885 0.00000 0.00009 -0.00023 -0.00015 3.07870 D14 -1.13475 0.00000 0.00001 -0.00005 -0.00004 -1.13479 D15 3.07933 0.00000 0.00002 0.00001 0.00003 3.07935 D16 1.02222 -0.00001 0.00003 -0.00008 -0.00005 1.02217 D17 3.11027 0.00001 0.00007 -0.00017 -0.00010 3.11018 D18 1.04117 0.00001 0.00008 -0.00011 -0.00003 1.04113 D19 -1.01594 0.00000 0.00009 -0.00020 -0.00011 -1.01605 D20 0.92379 0.00000 -0.00008 0.00013 0.00005 0.92384 D21 -1.15477 0.00001 -0.00013 0.00037 0.00024 -1.15452 D22 3.01595 0.00000 -0.00012 0.00028 0.00016 3.01611 D23 -2.78184 0.00000 0.00011 -0.00015 -0.00004 -2.78188 D24 -0.61821 0.00000 0.00013 -0.00026 -0.00013 -0.61834 D25 1.44311 0.00000 0.00013 -0.00023 -0.00010 1.44301 D26 0.77970 0.00000 0.00004 0.00011 0.00015 0.77984 D27 2.85828 0.00000 0.00005 0.00011 0.00016 2.85844 D28 -1.29953 0.00001 0.00004 0.00018 0.00022 -1.29931 D29 2.83556 0.00000 0.00002 0.00008 0.00011 2.83567 D30 -1.36904 0.00000 0.00003 0.00008 0.00012 -1.36893 D31 0.75633 0.00000 0.00003 0.00015 0.00018 0.75651 D32 -1.37861 0.00000 0.00002 0.00013 0.00015 -1.37846 D33 0.69997 0.00001 0.00003 0.00013 0.00016 0.70013 D34 2.82534 0.00001 0.00003 0.00020 0.00022 2.82556 D35 -0.74103 0.00000 -0.00025 0.00033 0.00008 -0.74095 D36 1.37162 0.00000 -0.00023 0.00027 0.00004 1.37166 D37 -2.81437 0.00000 -0.00023 0.00026 0.00003 -2.81434 D38 -0.23125 0.00000 -0.00002 -0.00026 -0.00029 -0.23154 D39 2.92724 0.00000 -0.00006 0.00001 -0.00004 2.92720 D40 -2.28906 0.00000 -0.00002 -0.00032 -0.00034 -2.28940 D41 0.86943 0.00000 -0.00005 -0.00004 -0.00009 0.86933 D42 1.89324 -0.00001 -0.00002 -0.00033 -0.00035 1.89289 D43 -1.23146 0.00000 -0.00006 -0.00005 -0.00011 -1.23157 D44 -1.22504 0.00000 0.00006 -0.00016 -0.00011 -1.22515 D45 2.94142 0.00000 0.00006 -0.00011 -0.00005 2.94137 D46 0.86128 0.00000 0.00005 -0.00008 -0.00004 0.86125 D47 2.38563 0.00001 -0.00029 0.00096 0.00067 2.38630 D48 -1.82565 0.00001 -0.00026 0.00090 0.00064 -1.82501 D49 0.30229 0.00001 -0.00030 0.00099 0.00069 0.30298 D50 -3.13280 0.00002 0.00017 0.00009 0.00026 -3.13254 D51 0.00943 -0.00001 -0.00019 0.00018 -0.00001 0.00942 D52 -1.06531 0.00000 0.00001 -0.00004 -0.00003 -1.06533 D53 1.04058 0.00000 0.00001 -0.00002 -0.00001 1.04058 D54 3.12825 0.00000 0.00001 -0.00004 -0.00003 3.12822 D55 -2.75977 0.00000 -0.00011 0.00012 0.00002 -2.75975 D56 1.43227 0.00000 -0.00007 0.00006 0.00000 1.43227 D57 -0.67456 0.00000 -0.00008 0.00005 -0.00003 -0.67459 D58 1.50273 -0.00001 -0.00012 0.00000 -0.00012 1.50260 D59 -0.58842 -0.00001 -0.00008 -0.00006 -0.00015 -0.58857 D60 -2.69525 -0.00001 -0.00010 -0.00007 -0.00017 -2.69542 D61 -0.73257 -0.00001 -0.00013 0.00021 0.00008 -0.73249 D62 -2.82372 -0.00001 -0.00010 0.00016 0.00006 -2.82366 D63 1.35264 -0.00001 -0.00011 0.00015 0.00004 1.35268 D64 -0.54106 0.00000 0.00014 -0.00010 0.00004 -0.54102 D65 -2.59057 -0.00001 0.00014 -0.00029 -0.00015 -2.59072 D66 1.66884 -0.00001 0.00013 -0.00016 -0.00003 1.66881 D67 2.33274 -0.00003 -0.00029 -0.00034 -0.00063 2.33212 D68 -0.83923 0.00003 0.00052 0.00029 0.00081 -0.83842 D69 -1.90709 -0.00002 -0.00032 -0.00014 -0.00046 -1.90755 D70 1.20412 0.00003 0.00048 0.00049 0.00098 1.20510 D71 0.10345 -0.00003 -0.00030 -0.00023 -0.00053 0.10292 D72 -3.06853 0.00003 0.00051 0.00040 0.00091 -3.06762 D73 1.55042 0.00000 -0.00033 0.00023 -0.00010 1.55032 D74 -0.52253 0.00000 -0.00039 0.00034 -0.00005 -0.52258 D75 -2.53903 -0.00002 -0.00037 0.00025 -0.00011 -2.53914 D76 -0.53316 0.00002 -0.00032 0.00025 -0.00007 -0.53323 D77 -2.60611 0.00001 -0.00038 0.00036 -0.00002 -2.60613 D78 1.66058 0.00000 -0.00036 0.00027 -0.00009 1.66049 D79 -2.69193 -0.00002 -0.00029 0.00001 -0.00028 -2.69221 D80 1.51830 -0.00002 -0.00035 0.00012 -0.00023 1.51808 D81 -0.49819 -0.00004 -0.00033 0.00003 -0.00030 -0.49848 D82 1.15060 -0.00003 0.00005 -0.00001 0.00004 1.15064 D83 -0.92669 -0.00002 0.00003 0.00010 0.00012 -0.92657 D84 -2.95893 0.00000 -0.00004 0.00040 0.00037 -2.95856 D85 1.85412 -0.00001 0.00027 -0.00116 -0.00089 1.85323 D86 -2.36560 -0.00001 0.00031 -0.00128 -0.00097 -2.36657 D87 -0.30365 -0.00001 0.00034 -0.00139 -0.00104 -0.30469 D88 -0.54347 0.00000 0.00038 -0.00041 -0.00003 -0.54350 D89 1.45286 0.00000 0.00043 -0.00057 -0.00014 1.45272 D90 -2.80777 0.00000 0.00040 -0.00039 0.00001 -2.80776 D91 1.51115 0.00000 0.00047 -0.00057 -0.00010 1.51105 D92 -2.77570 0.00000 0.00052 -0.00073 -0.00021 -2.77591 D93 -0.75315 0.00000 0.00049 -0.00055 -0.00006 -0.75321 D94 -2.75482 -0.00001 0.00039 -0.00043 -0.00004 -2.75485 D95 -0.75848 -0.00001 0.00045 -0.00059 -0.00014 -0.75863 D96 1.26407 -0.00001 0.00041 -0.00041 0.00000 1.26407 D97 -1.52402 -0.00001 0.00109 -0.00175 -0.00066 -1.52467 D98 0.66189 0.00000 0.00110 -0.00177 -0.00067 0.66122 D99 2.72037 -0.00002 0.00106 -0.00172 -0.00066 2.71972 D100 -0.94322 -0.00001 -0.00022 0.00036 0.00013 -0.94308 D101 1.12584 0.00000 -0.00020 0.00033 0.00013 1.12598 D102 -3.06197 0.00000 -0.00019 0.00033 0.00013 -3.06184 D103 -2.95160 -0.00001 -0.00024 0.00037 0.00013 -2.95147 D104 -0.88254 -0.00001 -0.00022 0.00035 0.00013 -0.88242 D105 1.21283 0.00000 -0.00021 0.00034 0.00013 1.21295 D106 1.31444 -0.00001 -0.00021 0.00023 0.00003 1.31447 D107 -2.89968 -0.00001 -0.00018 0.00021 0.00003 -2.89966 D108 -0.80431 0.00000 -0.00017 0.00020 0.00003 -0.80429 D109 1.34268 0.00000 0.00053 -0.00098 -0.00045 1.34223 D110 -0.87346 -0.00001 0.00050 -0.00085 -0.00035 -0.87381 D111 -2.89881 0.00000 0.00050 -0.00083 -0.00032 -2.89913 D112 2.25039 0.00005 -0.00008 0.00073 0.00064 2.25104 D113 -1.92965 0.00003 -0.00011 0.00071 0.00060 -1.92905 D114 0.19219 0.00001 -0.00010 0.00060 0.00050 0.19269 D115 -0.02061 0.00002 0.00030 0.00045 0.00074 -0.01987 D116 -3.13084 -0.00004 -0.00054 -0.00020 -0.00074 -3.13158 D117 -2.76483 -0.00001 -0.00017 0.00053 0.00036 -2.76447 D118 1.41420 0.00001 -0.00013 0.00055 0.00043 1.41463 D119 -0.68019 0.00000 -0.00014 0.00052 0.00038 -0.67981 D120 1.42620 -0.00001 -0.00017 0.00055 0.00038 1.42658 D121 -0.67795 0.00001 -0.00013 0.00057 0.00044 -0.67751 D122 -2.77233 0.00001 -0.00015 0.00054 0.00039 -2.77194 D123 -0.72921 -0.00001 -0.00013 0.00048 0.00035 -0.72886 D124 -2.83336 0.00001 -0.00009 0.00050 0.00041 -2.83295 D125 1.35544 0.00001 -0.00010 0.00047 0.00036 1.35580 D126 1.18265 0.00001 0.00008 0.00005 0.00014 1.18278 D127 -0.88583 0.00001 0.00007 0.00010 0.00017 -0.88566 D128 -2.92483 0.00004 0.00005 0.00012 0.00017 -2.92466 D129 2.45277 -0.00001 0.00012 -0.00085 -0.00073 2.45204 D130 -0.75195 -0.00001 0.00038 -0.00093 -0.00055 -0.75250 D131 -1.78436 0.00000 0.00016 -0.00089 -0.00073 -1.78509 D132 1.29411 0.00000 0.00042 -0.00097 -0.00055 1.29356 D133 0.28972 -0.00001 0.00016 -0.00086 -0.00069 0.28903 D134 -2.91499 -0.00001 0.00042 -0.00094 -0.00052 -2.91551 D135 1.44498 0.00000 0.00017 -0.00003 0.00014 1.44512 D136 -0.60582 0.00000 0.00016 -0.00001 0.00015 -0.60567 D137 -2.74053 0.00000 0.00022 -0.00022 0.00001 -2.74053 D138 -0.60609 0.00001 0.00017 0.00004 0.00022 -0.60588 D139 -2.65689 0.00001 0.00016 0.00006 0.00022 -2.65667 D140 1.49158 0.00001 0.00023 -0.00015 0.00009 1.49167 D141 -2.73966 -0.00001 0.00018 -0.00009 0.00009 -2.73957 D142 1.49273 -0.00001 0.00017 -0.00007 0.00010 1.49283 D143 -0.64198 -0.00001 0.00023 -0.00027 -0.00004 -0.64202 D144 -0.48478 -0.00001 -0.00010 -0.00036 -0.00046 -0.48524 D145 -2.59591 -0.00001 -0.00010 -0.00034 -0.00044 -2.59635 D146 1.59500 -0.00002 -0.00010 -0.00034 -0.00043 1.59457 D147 -2.68153 0.00001 0.00000 -0.00018 -0.00018 -2.68171 D148 -0.58245 0.00001 0.00001 -0.00017 -0.00017 -0.58262 D149 1.44741 0.00002 -0.00001 -0.00016 -0.00017 1.44725 D150 1.02376 0.00001 -0.00023 0.00055 0.00032 1.02408 D151 3.08493 0.00000 -0.00022 0.00049 0.00027 3.08520 D152 -1.11575 0.00001 -0.00026 0.00063 0.00037 -1.11538 D153 3.06387 0.00001 -0.00022 0.00060 0.00038 3.06424 D154 -1.15815 0.00000 -0.00021 0.00054 0.00032 -1.15782 D155 0.92436 0.00001 -0.00025 0.00067 0.00042 0.92478 D156 -1.11909 0.00000 -0.00027 0.00066 0.00039 -1.11870 D157 0.94208 0.00000 -0.00026 0.00060 0.00034 0.94242 D158 3.02459 0.00000 -0.00030 0.00073 0.00044 3.02502 D159 0.85323 -0.00002 -0.00015 -0.00062 -0.00076 0.85247 D160 2.97006 -0.00001 -0.00007 -0.00082 -0.00089 2.96917 D161 -1.24372 -0.00002 -0.00010 -0.00083 -0.00092 -1.24465 D162 -2.46142 -0.00001 0.00025 -0.00084 -0.00058 -2.46200 D163 -0.37685 0.00001 0.00020 -0.00078 -0.00057 -0.37743 D164 1.69607 0.00001 0.00022 -0.00067 -0.00045 1.69562 D165 1.76431 -0.00002 0.00024 -0.00075 -0.00051 1.76380 D166 -2.43431 0.00000 0.00019 -0.00069 -0.00050 -2.43481 D167 -0.36139 0.00001 0.00021 -0.00059 -0.00038 -0.36176 D168 -0.39478 -0.00003 0.00028 -0.00086 -0.00057 -0.39535 D169 1.68979 -0.00001 0.00023 -0.00080 -0.00056 1.68922 D170 -2.52048 0.00000 0.00026 -0.00070 -0.00044 -2.52091 D171 3.09594 0.00002 -0.00014 0.00096 0.00083 3.09677 D172 0.98000 -0.00001 -0.00021 0.00109 0.00087 0.98088 D173 -1.14706 0.00000 -0.00017 0.00102 0.00086 -1.14620 D174 2.74420 -0.00001 -0.00032 0.00084 0.00052 2.74473 D175 -1.48512 0.00000 -0.00029 0.00089 0.00060 -1.48452 D176 0.66432 0.00001 -0.00032 0.00095 0.00063 0.66495 D177 3.10868 0.00000 0.00010 0.00005 0.00015 3.10883 D178 0.03058 0.00000 -0.00016 0.00013 -0.00002 0.03056 D179 3.13714 0.00000 -0.00023 0.00026 0.00003 3.13717 D180 -1.05649 0.00000 -0.00024 0.00029 0.00005 -1.05645 D181 1.05184 0.00000 -0.00023 0.00025 0.00002 1.05186 D182 -2.56275 0.00003 0.00025 -0.00004 0.00022 -2.56253 D183 1.60335 0.00000 0.00023 -0.00018 0.00005 1.60340 D184 -0.49718 0.00000 0.00025 -0.00020 0.00005 -0.49712 D185 1.68365 0.00002 0.00026 -0.00014 0.00013 1.68378 D186 -0.43344 -0.00001 0.00024 -0.00028 -0.00004 -0.43347 D187 -2.53396 -0.00001 0.00027 -0.00030 -0.00004 -2.53400 D188 -0.51731 0.00004 0.00028 -0.00018 0.00010 -0.51721 D189 -2.63440 0.00000 0.00027 -0.00033 -0.00006 -2.63446 D190 1.54826 0.00001 0.00029 -0.00035 -0.00006 1.54820 D191 -0.68446 0.00000 -0.00018 0.00011 -0.00007 -0.68453 D192 -2.74333 0.00000 -0.00018 0.00008 -0.00010 -2.74343 D193 1.48927 0.00001 -0.00017 0.00018 0.00001 1.48928 D194 -1.41099 0.00003 0.00018 0.00082 0.00100 -1.40999 D195 1.70236 -0.00003 -0.00063 0.00004 -0.00059 1.70177 D196 0.63348 0.00003 0.00021 0.00075 0.00095 0.63443 D197 -2.53635 -0.00003 -0.00060 -0.00004 -0.00064 -2.53699 D198 2.66051 0.00002 0.00018 0.00079 0.00097 2.66148 D199 -0.50932 -0.00004 -0.00063 0.00000 -0.00063 -0.50995 D200 1.71803 0.00000 0.00031 -0.00079 -0.00048 1.71755 D201 -0.38365 0.00000 0.00029 -0.00078 -0.00049 -0.38413 D202 -2.46401 -0.00001 0.00029 -0.00073 -0.00045 -2.46445 D203 -0.36108 0.00000 0.00033 -0.00076 -0.00044 -0.36152 D204 -2.46276 0.00000 0.00031 -0.00075 -0.00044 -2.46320 D205 1.74007 -0.00001 0.00030 -0.00071 -0.00040 1.73967 D206 -2.45762 0.00000 0.00034 -0.00083 -0.00048 -2.45810 D207 1.72389 0.00000 0.00033 -0.00081 -0.00049 1.72340 D208 -0.35647 -0.00001 0.00032 -0.00077 -0.00045 -0.35692 D209 1.12175 -0.00001 -0.00013 0.00047 0.00033 1.12208 D210 -0.98591 0.00000 -0.00016 0.00059 0.00042 -0.98548 D211 -3.02485 0.00002 -0.00014 0.00056 0.00042 -3.02443 D212 0.58747 -0.00001 -0.00030 0.00053 0.00023 0.58770 D213 2.72308 0.00001 -0.00025 0.00044 0.00020 2.72328 D214 -1.51957 -0.00001 -0.00030 0.00052 0.00022 -1.51934 D215 -0.69976 0.00001 -0.00025 0.00057 0.00033 -0.69943 D216 1.30748 0.00001 -0.00023 0.00043 0.00020 1.30768 D217 -2.97485 0.00001 -0.00024 0.00049 0.00025 -2.97459 D218 1.39702 0.00001 -0.00023 0.00058 0.00035 1.39736 D219 -2.87893 0.00000 -0.00022 0.00044 0.00022 -2.87871 D220 -0.87807 0.00000 -0.00023 0.00050 0.00027 -0.87780 D221 -2.78979 -0.00001 -0.00027 0.00061 0.00034 -2.78945 D222 -0.78254 -0.00001 -0.00025 0.00046 0.00021 -0.78233 D223 1.21831 -0.00001 -0.00026 0.00053 0.00026 1.21858 D224 -2.82597 0.00001 0.00056 -0.00089 -0.00032 -2.82629 D225 -0.70537 0.00001 0.00057 -0.00091 -0.00034 -0.70571 D226 1.38663 0.00000 0.00055 -0.00087 -0.00032 1.38631 D227 -0.94166 0.00002 -0.00006 -0.00006 -0.00012 -0.94178 D228 1.11519 0.00000 -0.00004 -0.00004 -0.00008 1.11511 D229 -3.07343 0.00000 -0.00005 -0.00005 -0.00010 -3.07353 D230 -2.95283 0.00002 -0.00008 0.00006 -0.00002 -2.95285 D231 -0.89598 0.00000 -0.00006 0.00008 0.00002 -0.89596 D232 1.19859 0.00000 -0.00007 0.00007 0.00000 1.19859 D233 1.29241 0.00002 -0.00006 0.00000 -0.00006 1.29235 D234 -2.93392 0.00000 -0.00003 0.00001 -0.00002 -2.93394 D235 -0.83936 0.00000 -0.00004 0.00000 -0.00004 -0.83940 D236 1.16512 -0.00001 0.00002 -0.00050 -0.00049 1.16464 D237 -1.05613 -0.00001 0.00001 -0.00056 -0.00055 -1.05668 D238 -3.10325 0.00000 0.00002 -0.00053 -0.00050 -3.10375 D239 3.09172 -0.00003 -0.00044 -0.00030 -0.00074 3.09098 D240 -0.02220 0.00002 0.00035 0.00047 0.00082 -0.02138 D241 1.04245 0.00000 0.00012 -0.00031 -0.00019 1.04226 D242 3.13209 0.00000 0.00012 -0.00032 -0.00020 3.13189 D243 -1.06314 0.00000 0.00013 -0.00035 -0.00022 -1.06336 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005827 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-4.287037D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 07:16:40 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.379984 -0.194568 -0.771638 2 6 0 5.554926 0.758552 0.434434 3 6 0 5.805634 2.065713 -0.310769 4 6 0 7.338289 2.264831 -0.401406 5 6 0 8.019367 0.983987 -0.796608 6 1 0 5.361318 2.883985 0.264530 7 1 0 7.523400 3.026507 -1.173372 8 1 0 9.060352 0.998920 -1.096936 9 1 0 6.097450 0.761163 1.388564 10 8 0 6.071767 -0.336857 -0.373795 11 8 0 4.205944 0.523238 0.595119 12 8 0 5.192756 2.078619 -1.585976 13 1 0 5.341094 1.209591 -1.993862 14 8 0 7.888957 2.663052 0.855901 15 1 0 7.596590 3.572356 1.033971 16 6 0 8.038990 -1.466340 -1.200008 17 8 0 7.215899 -2.521347 -1.053721 18 8 0 9.172531 -1.530697 -1.624992 19 6 0 7.768360 -3.796143 -1.430871 20 1 0 8.041540 -3.793228 -2.489128 21 1 0 8.655394 -4.016272 -0.831895 22 1 0 6.978371 -4.520333 -1.234840 23 6 0 2.599857 0.214204 2.373024 24 6 0 1.436366 -0.258723 0.323386 25 6 0 2.306557 -1.503240 -0.041287 26 6 0 3.394840 -1.738032 1.033114 27 6 0 3.810991 -0.388330 1.635806 28 1 0 2.545518 -0.245365 3.366728 29 1 0 2.790714 -1.292312 -0.999029 30 1 0 2.924047 -2.303778 1.852004 31 1 0 4.636944 -0.521518 2.340366 32 1 0 1.908690 0.632102 -0.106547 33 8 0 1.355780 -0.104226 1.743932 34 8 0 0.154372 -0.331340 -0.236732 35 8 0 1.536052 -2.679478 -0.264835 36 1 0 1.396444 -3.133028 0.581603 37 8 0 4.462500 -2.539890 0.598029 38 1 0 5.054686 -2.012154 0.029320 39 6 0 2.799939 1.724616 2.600383 40 8 0 1.776169 2.522028 2.309801 41 8 0 3.845364 2.134356 3.054885 42 6 0 -2.067898 0.449166 0.272473 43 6 0 -3.607921 -1.012510 -0.822500 44 6 0 -3.085143 -2.045118 0.203105 45 6 0 -1.555902 -2.046771 0.205718 46 6 0 -0.999431 -0.622082 0.558855 47 1 0 -2.757814 0.462868 1.126979 48 1 0 -3.430354 -3.035749 -0.125448 49 1 0 -1.221382 -2.748901 0.986419 50 1 0 -0.750700 -0.572625 1.617231 51 1 0 -3.618485 -1.436195 -1.830558 52 8 0 -2.786749 0.143499 -0.921258 53 8 0 -4.911448 -0.680949 -0.405805 54 8 0 -3.524452 -1.763714 1.521388 55 1 0 -4.485198 -1.608359 1.477765 56 8 0 -1.170780 -2.480722 -1.074278 57 1 0 -0.193617 -2.443216 -1.090030 58 6 0 -1.470101 1.843696 0.179471 59 8 0 -2.016528 2.585415 -0.786286 60 8 0 -0.629033 2.259191 0.953714 61 6 0 -1.521572 3.937256 -0.900215 62 1 0 -2.074651 4.373198 -1.731212 63 1 0 -1.707159 4.486539 0.025425 64 1 0 -0.449488 3.927814 -1.108172 65 6 0 -7.282199 -0.489653 -0.825269 66 6 0 -6.944462 1.441737 0.587134 67 6 0 -5.864818 2.061208 -0.343607 68 6 0 -5.748934 1.278293 -1.660221 69 6 0 -5.854453 -0.225250 -1.390953 70 1 0 -7.938654 -0.727997 -1.667837 71 1 0 -4.896647 2.042369 0.175838 72 1 0 -6.624452 1.545529 -2.263416 73 1 0 -5.703676 -0.795298 -2.315763 74 1 0 -6.484690 0.795428 1.338505 75 8 0 -7.854574 0.639126 -0.202148 76 8 0 -7.675932 2.404785 1.244327 77 1 0 -7.748115 3.161307 0.633608 78 8 0 -6.232883 3.409192 -0.623668 79 1 0 -5.726580 3.671475 -1.410599 80 8 0 -4.629613 1.694957 -2.417983 81 1 0 -3.819602 1.442819 -1.929296 82 6 0 -7.243353 -1.709906 0.104325 83 8 0 -7.279367 -2.843949 -0.624689 84 8 0 -7.159324 -1.679350 1.311511 85 1 0 1.000547 2.029862 1.958147 86 6 0 -7.182750 -4.067684 0.127579 87 1 0 -8.006227 -4.141100 0.841935 88 1 0 -7.237945 -4.869033 -0.609204 89 1 0 -6.234697 -4.108540 0.671104 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1242586 0.0232846 0.0213886 Leave Link 202 at Thu Mar 27 07:16:40 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7761.4626767354 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 07:16:40 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= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 716 716 722 729 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 07:16:43 2014, MaxMem= 1048576000 cpu: 20.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 07:16:43 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= -0.000091 0.000047 0.000028 Rot= 1.000000 0.000006 -0.000003 -0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 07:16:45 2014, MaxMem= 1048576000 cpu: 14.6 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.98177424621 DIIS: error= 2.28D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98177424621 IErMin= 1 ErrMin= 2.28D-05 ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-06 BMatP= 3.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.407 Goal= None Shift= 0.000 RMSDP=3.81D-06 MaxDP=2.51D-04 OVMax= 2.47D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.81D-06 CP: 1.00D+00 E= -2856.98177994753 Delta-E= -0.000005701311 Rises=F Damp=F DIIS: error= 4.87D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.98177994753 IErMin= 2 ErrMin= 4.87D-06 ErrMax= 4.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-08 BMatP= 3.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-01 0.105D+01 Coeff: -0.507D-01 0.105D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=7.60D-07 MaxDP=5.52D-05 DE=-5.70D-06 OVMax= 7.08D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 7.26D-07 CP: 1.00D+00 1.06D+00 E= -2856.98177992006 Delta-E= 0.000000027461 Rises=F Damp=F DIIS: error= 9.60D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.98177994753 IErMin= 2 ErrMin= 4.87D-06 ErrMax= 9.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 7.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-01 0.658D+00 0.391D+00 Coeff: -0.483D-01 0.658D+00 0.391D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.53D-07 MaxDP=4.31D-05 DE= 2.75D-08 OVMax= 6.17D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.08D-07 CP: 1.00D+00 1.08D+00 4.52D-01 E= -2856.98178003420 Delta-E= -0.000000114134 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.98178003420 IErMin= 4 ErrMin= 2.35D-06 ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-09 BMatP= 7.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-01 0.242D+00 0.208D+00 0.570D+00 Coeff: -0.195D-01 0.242D+00 0.208D+00 0.570D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=1.26D-05 DE=-1.14D-07 OVMax= 2.17D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 9.27D-08 CP: 1.00D+00 1.08D+00 4.83D-01 6.92D-01 E= -2856.98178003755 Delta-E= -0.000000003356 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.98178003755 IErMin= 5 ErrMin= 1.32D-06 ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 6.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.569D-02 0.637D-01 0.802D-01 0.385D+00 0.477D+00 Coeff: -0.569D-02 0.637D-01 0.802D-01 0.385D+00 0.477D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.94D-08 MaxDP=5.59D-06 DE=-3.36D-09 OVMax= 8.65D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.54D-08 CP: 1.00D+00 1.08D+00 4.91D-01 7.90D-01 6.07D-01 E= -2856.98178003915 Delta-E= -0.000000001593 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.98178003915 IErMin= 6 ErrMin= 2.47D-07 ErrMax= 2.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-11 BMatP= 1.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-03 0.466D-02 0.168D-01 0.121D+00 0.214D+00 0.644D+00 Coeff: -0.688D-03 0.466D-02 0.168D-01 0.121D+00 0.214D+00 0.644D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=1.34D-06 DE=-1.59D-09 OVMax= 2.03D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 8.97D-09 CP: 1.00D+00 1.08D+00 4.95D-01 8.04D-01 6.48D-01 CP: 7.38D-01 E= -2856.98178003917 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.98178003917 IErMin= 7 ErrMin= 1.36D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 5.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-03-0.607D-02-0.115D-03 0.253D-01 0.710D-01 0.399D+00 Coeff-Com: 0.511D+00 Coeff: 0.335D-03-0.607D-02-0.115D-03 0.253D-01 0.710D-01 0.399D+00 Coeff: 0.511D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.38D-09 MaxDP=6.79D-07 DE=-1.82D-11 OVMax= 1.03D-06 SCF Done: E(RB3LYP) = -2856.98178004 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0086 KE= 2.832511315592D+03 PE=-2.221573022592D+04 EE= 8.764774453554D+03 Leave Link 502 at Thu Mar 27 07:18:55 2014, MaxMem= 1048576000 cpu: 1039.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 07:18:56 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 07:18:56 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 07:19:50 2014, MaxMem= 1048576000 cpu: 427.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.92372488D-01-1.19264541D+00-1.12404020D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019371 0.000010220 -0.000004445 2 6 0.000006550 0.000014274 0.000013243 3 6 -0.000031011 -0.000012444 -0.000014275 4 6 0.000015219 0.000015628 0.000009893 5 6 -0.000000010 -0.000019552 -0.000000415 6 1 0.000003475 -0.000004078 0.000006361 7 1 -0.000007336 0.000000614 0.000001333 8 1 -0.000003396 0.000000794 0.000000500 9 1 0.000003779 0.000004681 0.000000364 10 8 -0.000014901 0.000002974 0.000001150 11 8 0.000017132 0.000003011 -0.000012201 12 8 0.000005953 -0.000003773 0.000011112 13 1 0.000003273 -0.000004311 -0.000004797 14 8 -0.000010220 -0.000007688 -0.000012250 15 1 0.000003478 0.000001979 0.000000585 16 6 -0.000006980 0.000017198 -0.000021092 17 8 -0.000002322 0.000000219 0.000006802 18 8 0.000002468 -0.000003417 0.000012264 19 6 0.000004078 -0.000011110 -0.000004574 20 1 -0.000000755 0.000000518 0.000007123 21 1 -0.000003343 0.000001186 0.000000168 22 1 0.000003980 0.000004645 0.000003302 23 6 0.000016891 -0.000006878 0.000014606 24 6 -0.000026762 -0.000029309 -0.000008222 25 6 0.000021988 0.000043444 0.000007226 26 6 0.000000481 0.000008738 -0.000017559 27 6 -0.000001100 -0.000006142 0.000012280 28 1 -0.000003022 -0.000004889 -0.000010349 29 1 0.000006121 -0.000006066 0.000009714 30 1 0.000010339 -0.000007345 -0.000000670 31 1 -0.000003848 0.000010467 0.000000848 32 1 -0.000002383 0.000000049 -0.000000741 33 8 -0.000001596 0.000003275 -0.000019885 34 8 -0.000000608 0.000061696 0.000006352 35 8 -0.000010485 -0.000020978 0.000008054 36 1 0.000005409 -0.000013466 -0.000003199 37 8 -0.000012548 -0.000010273 0.000021072 38 1 -0.000000856 -0.000000212 -0.000006280 39 6 -0.000026731 0.000044087 -0.000035433 40 8 0.000043925 -0.000017985 0.000020129 41 8 0.000014667 0.000004930 0.000016810 42 6 0.000012857 0.000022308 0.000048425 43 6 -0.000024592 -0.000018264 -0.000006327 44 6 0.000005561 0.000015839 -0.000017520 45 6 -0.000022472 -0.000046420 -0.000024021 46 6 0.000026643 0.000018531 0.000007479 47 1 0.000010311 -0.000004585 -0.000007519 48 1 0.000004837 -0.000003419 0.000011953 49 1 0.000006072 0.000009510 0.000003692 50 1 0.000000000 0.000000817 -0.000005345 51 1 -0.000001966 0.000011482 -0.000001823 52 8 0.000022502 -0.000032702 -0.000035911 53 8 -0.000014737 -0.000021099 0.000028451 54 8 0.000011198 -0.000036079 0.000005715 55 1 0.000004530 0.000014496 -0.000021830 56 8 -0.000021103 0.000026764 0.000011704 57 1 -0.000024127 -0.000014927 0.000026940 58 6 -0.000005562 0.000012905 -0.000027196 59 8 0.000005796 -0.000023658 0.000021573 60 8 -0.000015079 -0.000003707 -0.000006009 61 6 0.000009921 0.000016010 -0.000003286 62 1 0.000002445 -0.000007007 0.000001814 63 1 -0.000003388 -0.000004998 -0.000003050 64 1 -0.000007198 -0.000003106 0.000000027 65 6 0.000022957 -0.000045152 -0.000024314 66 6 0.000014413 0.000050548 0.000027355 67 6 0.000006499 -0.000006455 0.000002770 68 6 0.000029536 0.000056093 -0.000017443 69 6 -0.000019720 0.000008174 -0.000001744 70 1 0.000005426 -0.000007738 -0.000007112 71 1 -0.000010821 0.000001361 -0.000001166 72 1 0.000004123 -0.000001931 0.000000642 73 1 -0.000000946 0.000000644 0.000000651 74 1 -0.000011980 -0.000003741 0.000002213 75 8 -0.000036008 -0.000012755 0.000003681 76 8 -0.000002201 -0.000030148 0.000004072 77 1 0.000010204 -0.000002780 -0.000000233 78 8 0.000017218 0.000002441 -0.000007637 79 1 -0.000008737 -0.000007539 -0.000013200 80 8 -0.000041670 -0.000026860 0.000001868 81 1 -0.000002340 0.000002324 -0.000000963 82 6 0.000066130 0.000013295 0.000012379 83 8 -0.000025012 -0.000005385 -0.000014336 84 8 -0.000022433 0.000017749 0.000003333 85 1 -0.000015512 -0.000003326 0.000000940 86 6 0.000000986 0.000001549 0.000006301 87 1 0.000004167 -0.000001926 -0.000001603 88 1 -0.000001474 0.000003733 0.000003136 89 1 -0.000003620 0.000004428 -0.000002431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066130 RMS 0.000016280 Leave Link 716 at Thu Mar 27 07:19:50 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 0.000055706 RMS 0.000011339 Search for a local minimum. Step number 29 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11339D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -4.23D-07 DEPred=-4.29D-07 R= 9.87D-01 Trust test= 9.87D-01 RLast= 6.14D-03 DXMaxT set to 5.80D-01 ITU= 0 0 0 1 1 1 0 1 0 1 1 0 1 0 1 0 -1 1 1 1 ITU= 1 0 -1 1 0 0 -1 1 0 Eigenvalues --- 0.00073 0.00178 0.00278 0.00407 0.00520 Eigenvalues --- 0.00545 0.00591 0.00613 0.00715 0.00817 Eigenvalues --- 0.00888 0.00959 0.01057 0.01078 0.01118 Eigenvalues --- 0.01258 0.01282 0.01285 0.01318 0.01392 Eigenvalues --- 0.01427 0.01433 0.01499 0.01526 0.01551 Eigenvalues --- 0.01560 0.01587 0.01648 0.01815 0.01885 Eigenvalues --- 0.02013 0.02072 0.02096 0.02162 0.02171 Eigenvalues --- 0.02235 0.02299 0.02537 0.02974 0.03088 Eigenvalues --- 0.03187 0.03422 0.03544 0.03695 0.03821 Eigenvalues --- 0.04135 0.04173 0.04282 0.04355 0.04485 Eigenvalues --- 0.04543 0.04624 0.04682 0.04726 0.04759 Eigenvalues --- 0.04821 0.04873 0.04959 0.04992 0.05030 Eigenvalues --- 0.05141 0.05340 0.05399 0.05440 0.05491 Eigenvalues --- 0.05561 0.05619 0.05736 0.05783 0.05843 Eigenvalues --- 0.05953 0.06034 0.06060 0.06207 0.06369 Eigenvalues --- 0.06471 0.06565 0.06704 0.06719 0.06755 Eigenvalues --- 0.06889 0.07012 0.07027 0.07157 0.07307 Eigenvalues --- 0.07459 0.07585 0.07727 0.07869 0.07927 Eigenvalues --- 0.08075 0.08461 0.08657 0.09160 0.09502 Eigenvalues --- 0.09599 0.09898 0.10238 0.10255 0.10276 Eigenvalues --- 0.10509 0.10672 0.10704 0.10721 0.11521 Eigenvalues --- 0.11600 0.11961 0.12085 0.12806 0.13351 Eigenvalues --- 0.13549 0.14747 0.15850 0.15911 0.15948 Eigenvalues --- 0.15962 0.15990 0.15999 0.16000 0.16001 Eigenvalues --- 0.16002 0.16007 0.16016 0.16028 0.16037 Eigenvalues --- 0.16045 0.16086 0.16130 0.16181 0.16222 Eigenvalues --- 0.16475 0.16715 0.16831 0.16959 0.17128 Eigenvalues --- 0.17741 0.17865 0.18469 0.18729 0.19105 Eigenvalues --- 0.19460 0.19857 0.20021 0.20203 0.20290 Eigenvalues --- 0.20728 0.20886 0.21296 0.21715 0.22054 Eigenvalues --- 0.22786 0.23351 0.23525 0.23942 0.24592 Eigenvalues --- 0.24964 0.24996 0.24999 0.25013 0.25050 Eigenvalues --- 0.25148 0.25227 0.25373 0.25770 0.26111 Eigenvalues --- 0.26543 0.26817 0.27032 0.27263 0.27408 Eigenvalues --- 0.27535 0.27730 0.27957 0.28002 0.28269 Eigenvalues --- 0.28469 0.28689 0.29628 0.30028 0.30333 Eigenvalues --- 0.30497 0.30544 0.30569 0.30637 0.30643 Eigenvalues --- 0.30666 0.30683 0.30731 0.30846 0.30907 Eigenvalues --- 0.30969 0.31069 0.31137 0.31185 0.31210 Eigenvalues --- 0.31283 0.31505 0.31586 0.31764 0.31784 Eigenvalues --- 0.31802 0.31869 0.31918 0.31929 0.31936 Eigenvalues --- 0.31942 0.32055 0.32243 0.32938 0.33473 Eigenvalues --- 0.34435 0.35722 0.36774 0.37094 0.37724 Eigenvalues --- 0.38137 0.38675 0.38995 0.39645 0.40550 Eigenvalues --- 0.40844 0.40970 0.41027 0.41219 0.41454 Eigenvalues --- 0.42159 0.42242 0.42608 0.42815 0.42989 Eigenvalues --- 0.43532 0.44077 0.44251 0.44339 0.44756 Eigenvalues --- 0.45918 0.46600 0.47978 0.50891 0.51484 Eigenvalues --- 0.52180 0.52433 0.52950 0.53144 0.53348 Eigenvalues --- 0.53505 0.53556 0.53829 0.54080 0.54124 Eigenvalues --- 0.54172 0.54226 0.55412 0.56838 0.64455 Eigenvalues --- 0.67561 0.88410 0.89674 0.89776 0.90003 Eigenvalues --- 1.09126 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.07976124D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.75D-07 SmlDif= 1.00D-05 RMS Error= 0.2891389516D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.07212 0.03600 -0.07915 -0.09513 0.06616 Iteration 1 RMS(Cart)= 0.00166979 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 6.92D-03 DCOld= 1.00D+10 DXMaxT= 5.80D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53423 -0.00002 0.00000 -0.00001 -0.00001 2.53422 R2 2.59791 0.00001 0.00001 0.00002 0.00003 2.59795 R3 2.82525 -0.00001 -0.00001 -0.00003 -0.00004 2.82521 R4 2.88259 -0.00002 0.00001 -0.00004 -0.00003 2.88256 R5 2.07414 0.00000 0.00001 0.00002 0.00003 2.07417 R6 2.75166 0.00000 0.00001 0.00002 0.00003 2.75169 R7 2.60546 -0.00001 0.00000 -0.00003 -0.00004 2.60542 R8 2.92566 0.00000 0.00002 0.00004 0.00005 2.92571 R9 2.06833 0.00000 0.00001 0.00002 0.00003 2.06836 R10 2.67377 -0.00001 0.00001 0.00000 0.00001 2.67378 R11 2.84127 0.00001 0.00001 0.00002 0.00003 2.84130 R12 2.07900 0.00000 0.00000 0.00000 0.00001 2.07901 R13 2.70081 -0.00001 -0.00002 -0.00007 -0.00009 2.70072 R14 2.04760 0.00000 0.00001 0.00001 0.00002 2.04762 R15 2.71883 0.00000 0.00000 0.00000 0.00000 2.71883 R16 1.83565 0.00001 0.00000 0.00001 0.00001 1.83565 R17 1.83607 0.00000 0.00000 -0.00001 -0.00001 1.83606 R18 2.54371 0.00000 0.00000 0.00002 0.00002 2.54374 R19 2.29091 0.00000 0.00000 0.00001 0.00002 2.29093 R20 2.72052 0.00001 0.00000 0.00001 0.00002 2.72054 R21 2.06538 -0.00001 0.00001 0.00000 0.00001 2.06539 R22 2.06496 0.00000 0.00001 0.00001 0.00002 2.06498 R23 2.05881 -0.00001 0.00001 0.00001 0.00002 2.05883 R24 2.91127 -0.00001 0.00000 -0.00001 -0.00001 2.91126 R25 2.07147 -0.00001 0.00001 0.00002 0.00003 2.07150 R26 2.70230 0.00004 0.00000 0.00002 0.00002 2.70232 R27 2.91108 0.00003 0.00001 0.00005 0.00007 2.91115 R28 2.95127 0.00002 0.00003 0.00010 0.00013 2.95140 R29 2.07139 0.00000 0.00001 0.00001 0.00002 2.07140 R30 2.70456 0.00000 0.00000 0.00000 0.00000 2.70456 R31 2.64731 0.00002 0.00001 -0.00002 -0.00001 2.64731 R32 2.92378 0.00000 -0.00003 -0.00006 -0.00009 2.92369 R33 2.06678 -0.00001 0.00002 0.00003 0.00004 2.06683 R34 2.69058 0.00003 -0.00002 0.00003 0.00002 2.69059 R35 2.90189 0.00001 0.00000 -0.00001 -0.00001 2.90188 R36 2.08067 0.00000 0.00001 0.00003 0.00004 2.08071 R37 2.65382 -0.00001 -0.00001 -0.00002 -0.00002 2.65379 R38 2.06693 0.00000 0.00001 0.00001 0.00002 2.06696 R39 2.70485 0.00002 0.00002 0.00005 0.00007 2.70493 R40 1.83377 0.00000 -0.00001 -0.00001 -0.00002 1.83375 R41 1.84442 0.00000 0.00000 0.00000 0.00001 1.84442 R42 2.51299 -0.00004 -0.00001 -0.00004 -0.00005 2.51294 R43 2.28912 0.00002 0.00001 0.00004 0.00005 2.28917 R44 1.85874 0.00001 0.00001 0.00004 0.00005 1.85879 R45 2.90994 -0.00001 0.00003 0.00001 0.00004 2.90998 R46 2.07556 -0.00001 0.00001 -0.00001 -0.00001 2.07555 R47 2.69587 0.00005 -0.00002 0.00004 0.00002 2.69589 R48 2.87259 -0.00001 0.00001 0.00000 0.00001 2.87259 R49 2.92233 0.00000 -0.00001 -0.00003 -0.00003 2.92229 R50 2.06647 0.00000 0.00001 0.00002 0.00002 2.06649 R51 2.68609 0.00001 -0.00001 0.00001 0.00000 2.68610 R52 2.66093 0.00002 0.00001 0.00003 0.00004 2.66097 R53 2.88985 -0.00002 0.00000 0.00001 0.00001 2.88986 R54 2.07738 0.00000 0.00001 0.00002 0.00003 2.07741 R55 2.67918 -0.00003 0.00001 -0.00003 -0.00003 2.67916 R56 2.96639 0.00006 0.00001 0.00011 0.00012 2.96651 R57 2.08246 0.00000 0.00000 -0.00001 -0.00001 2.08246 R58 2.65574 -0.00005 0.00001 -0.00006 -0.00005 2.65568 R59 2.05665 -0.00001 0.00001 0.00001 0.00001 2.05667 R60 2.71716 0.00003 0.00003 0.00007 0.00010 2.71726 R61 1.84098 0.00000 0.00000 0.00001 0.00001 1.84099 R62 1.84817 -0.00003 -0.00001 -0.00004 -0.00005 1.84812 R63 2.52221 -0.00003 0.00000 -0.00003 -0.00003 2.52218 R64 2.29855 -0.00001 0.00001 0.00003 0.00004 2.29859 R65 2.72896 0.00000 0.00000 0.00002 0.00002 2.72898 R66 2.05841 -0.00001 0.00001 0.00001 0.00001 2.05842 R67 2.06401 0.00000 0.00001 0.00001 0.00002 2.06403 R68 2.06378 -0.00001 0.00001 0.00001 0.00001 2.06380 R69 2.94480 -0.00003 0.00001 -0.00007 -0.00006 2.94474 R70 2.06807 0.00000 0.00001 0.00003 0.00003 2.06811 R71 2.66581 0.00002 -0.00002 0.00002 0.00000 2.66582 R72 2.89977 -0.00003 0.00003 -0.00002 0.00001 2.89978 R73 2.93708 0.00002 -0.00001 0.00001 -0.00001 2.93708 R74 2.06462 0.00000 0.00001 0.00002 0.00002 2.06464 R75 2.73551 0.00003 -0.00001 0.00003 0.00002 2.73553 R76 2.60097 -0.00002 0.00001 -0.00002 -0.00001 2.60096 R77 2.90296 0.00000 0.00002 0.00001 0.00003 2.90299 R78 2.07658 -0.00001 0.00001 0.00001 0.00002 2.07660 R79 2.69309 0.00000 0.00000 -0.00001 -0.00001 2.69308 R80 2.89337 0.00002 -0.00001 0.00003 0.00002 2.89339 R81 2.07164 0.00000 0.00001 0.00002 0.00003 2.07167 R82 2.67294 -0.00004 0.00000 -0.00007 -0.00008 2.67286 R83 2.07264 0.00000 0.00001 0.00002 0.00003 2.07267 R84 1.84237 0.00000 0.00000 -0.00001 0.00000 1.84237 R85 1.83644 0.00000 -0.00001 -0.00002 -0.00003 1.83641 R86 1.85011 0.00000 0.00000 0.00000 0.00000 1.85010 R87 2.54855 0.00000 0.00002 0.00004 0.00006 2.54861 R88 2.28750 0.00000 0.00000 0.00000 0.00000 2.28750 R89 2.72066 -0.00001 0.00000 -0.00002 -0.00002 2.72064 R90 2.06474 0.00000 0.00001 0.00001 0.00002 2.06476 R91 2.05976 0.00000 0.00001 0.00001 0.00002 2.05979 R92 2.06655 -0.00001 0.00001 0.00001 0.00002 2.06656 A1 2.15322 0.00000 0.00000 0.00001 0.00001 2.15323 A2 2.13185 0.00000 0.00000 0.00001 0.00001 2.13187 A3 1.99800 0.00000 0.00000 -0.00002 -0.00002 1.99798 A4 1.91920 0.00000 -0.00004 -0.00007 -0.00010 1.91910 A5 1.89141 0.00000 0.00001 -0.00003 -0.00002 1.89139 A6 1.94335 -0.00002 0.00002 -0.00002 0.00000 1.94335 A7 1.88478 0.00000 -0.00001 0.00007 0.00006 1.88484 A8 1.96352 0.00001 0.00001 0.00009 0.00009 1.96362 A9 1.85832 0.00001 0.00001 -0.00003 -0.00002 1.85830 A10 1.87708 0.00000 0.00000 -0.00005 -0.00005 1.87703 A11 1.89352 -0.00001 0.00000 -0.00002 -0.00002 1.89350 A12 1.95727 0.00000 0.00001 0.00000 0.00001 1.95728 A13 1.91399 0.00000 -0.00001 -0.00002 -0.00002 1.91397 A14 1.95506 0.00000 0.00000 -0.00001 -0.00001 1.95505 A15 1.86614 0.00001 0.00000 0.00009 0.00009 1.86623 A16 1.93292 0.00000 0.00001 -0.00005 -0.00004 1.93288 A17 1.87202 0.00000 0.00001 0.00001 0.00002 1.87205 A18 1.94525 0.00000 -0.00001 0.00000 -0.00001 1.94524 A19 1.90618 0.00000 -0.00001 0.00002 0.00002 1.90620 A20 1.86927 0.00000 0.00000 -0.00003 -0.00004 1.86924 A21 1.93859 0.00000 0.00000 0.00005 0.00005 1.93864 A22 2.12680 0.00000 0.00000 -0.00002 -0.00002 2.12678 A23 2.06613 0.00000 -0.00001 0.00000 0.00000 2.06612 A24 2.09014 0.00000 0.00000 0.00001 0.00002 2.09015 A25 2.00483 0.00000 -0.00001 -0.00002 -0.00003 2.00480 A26 2.04994 0.00003 -0.00001 0.00004 0.00004 2.04998 A27 1.87983 0.00000 0.00000 0.00003 0.00003 1.87986 A28 1.88184 0.00001 0.00001 0.00003 0.00004 1.88188 A29 1.94555 0.00000 0.00000 -0.00001 -0.00002 1.94553 A30 2.16248 0.00000 0.00001 0.00002 0.00003 2.16251 A31 2.17516 0.00000 0.00000 -0.00001 -0.00001 2.17515 A32 2.01628 0.00000 0.00000 0.00000 0.00000 2.01628 A33 1.92540 0.00000 -0.00001 -0.00001 -0.00001 1.92538 A34 1.92441 0.00000 0.00000 -0.00001 -0.00001 1.92440 A35 1.83714 0.00000 -0.00001 -0.00003 -0.00004 1.83710 A36 1.90539 0.00000 0.00001 0.00002 0.00003 1.90542 A37 1.93610 0.00000 0.00001 0.00003 0.00003 1.93613 A38 1.93486 0.00000 0.00000 0.00000 0.00000 1.93487 A39 1.88473 0.00000 0.00001 0.00002 0.00003 1.88475 A40 1.96745 0.00000 0.00001 0.00000 0.00001 1.96746 A41 1.93050 -0.00002 0.00001 0.00005 0.00006 1.93056 A42 1.83622 0.00000 -0.00001 0.00001 0.00000 1.83622 A43 1.85846 0.00000 -0.00002 0.00003 0.00001 1.85847 A44 1.97823 0.00002 -0.00001 -0.00010 -0.00011 1.97813 A45 1.89224 0.00000 -0.00003 -0.00012 -0.00015 1.89209 A46 1.92747 -0.00002 0.00001 0.00001 0.00002 1.92749 A47 1.95544 0.00002 0.00004 0.00033 0.00037 1.95581 A48 1.90270 0.00000 0.00001 -0.00005 -0.00004 1.90266 A49 1.85421 -0.00001 -0.00004 -0.00023 -0.00027 1.85394 A50 1.92935 0.00001 0.00000 0.00005 0.00005 1.92940 A51 1.92912 0.00002 0.00001 -0.00001 0.00000 1.92911 A52 1.87282 0.00000 -0.00003 -0.00002 -0.00005 1.87277 A53 1.97518 0.00001 -0.00001 0.00005 0.00004 1.97522 A54 1.90285 -0.00001 -0.00001 -0.00006 -0.00007 1.90278 A55 1.94369 -0.00002 0.00002 0.00001 0.00003 1.94372 A56 1.83527 0.00000 0.00001 0.00003 0.00004 1.83531 A57 1.90687 0.00001 -0.00001 -0.00006 -0.00007 1.90680 A58 1.86887 0.00000 0.00002 0.00005 0.00007 1.86894 A59 1.98916 0.00000 -0.00003 0.00003 0.00001 1.98917 A60 1.85001 0.00000 -0.00003 -0.00003 -0.00006 1.84995 A61 2.00140 0.00000 0.00002 0.00005 0.00007 2.00147 A62 1.83601 -0.00001 0.00003 -0.00005 -0.00002 1.83598 A63 1.89035 -0.00001 0.00000 -0.00003 -0.00003 1.89032 A64 1.92558 0.00002 0.00003 0.00005 0.00008 1.92566 A65 1.91324 0.00000 -0.00002 -0.00002 -0.00003 1.91321 A66 1.89497 0.00000 -0.00002 -0.00007 -0.00009 1.89488 A67 1.91031 0.00000 -0.00001 0.00001 0.00001 1.91032 A68 1.92883 0.00000 0.00001 0.00006 0.00007 1.92889 A69 1.99512 0.00002 0.00002 0.00004 0.00005 1.99517 A70 2.12465 0.00003 -0.00003 -0.00010 -0.00012 2.12453 A71 1.90395 0.00002 0.00000 0.00007 0.00007 1.90402 A72 1.91035 0.00000 0.00000 -0.00001 -0.00001 1.91033 A73 2.04395 0.00001 0.00000 -0.00004 -0.00003 2.04392 A74 2.09337 -0.00001 -0.00001 -0.00001 -0.00001 2.09336 A75 2.14548 0.00000 0.00000 0.00003 0.00004 2.14551 A76 1.96617 0.00001 0.00001 0.00005 0.00005 1.96622 A77 1.87532 0.00000 0.00000 0.00000 0.00000 1.87531 A78 1.93499 0.00000 0.00000 -0.00006 -0.00007 1.93493 A79 1.95704 0.00001 0.00000 -0.00006 -0.00006 1.95698 A80 1.91469 0.00000 0.00001 0.00005 0.00006 1.91476 A81 1.85790 0.00000 -0.00001 0.00000 -0.00001 1.85789 A82 1.92147 0.00000 0.00000 0.00007 0.00007 1.92154 A83 1.93470 0.00001 0.00001 0.00006 0.00007 1.93477 A84 1.97560 -0.00001 -0.00001 -0.00002 -0.00003 1.97557 A85 1.84826 -0.00001 0.00000 -0.00008 -0.00008 1.84818 A86 1.83034 0.00000 0.00000 -0.00003 -0.00004 1.83030 A87 1.93380 0.00000 -0.00001 0.00004 0.00003 1.93383 A88 1.94321 0.00002 0.00001 0.00004 0.00005 1.94327 A89 1.91762 0.00001 -0.00001 0.00012 0.00010 1.91772 A90 1.87272 0.00000 0.00001 0.00004 0.00005 1.87277 A91 1.95993 0.00000 0.00001 -0.00002 -0.00001 1.95992 A92 1.88974 0.00000 0.00000 -0.00003 -0.00003 1.88971 A93 1.88440 0.00000 -0.00002 -0.00001 -0.00003 1.88437 A94 1.93849 -0.00001 0.00001 -0.00009 -0.00008 1.93841 A95 1.93253 0.00002 -0.00002 0.00011 0.00010 1.93263 A96 1.88122 0.00000 -0.00002 -0.00002 -0.00004 1.88118 A97 1.84711 -0.00003 0.00001 0.00001 0.00002 1.84713 A98 1.88734 -0.00001 0.00000 -0.00005 -0.00005 1.88729 A99 1.96926 0.00001 0.00002 -0.00002 0.00000 1.96926 A100 1.94478 0.00001 0.00000 -0.00002 -0.00002 1.94475 A101 1.89088 -0.00001 0.00000 -0.00010 -0.00010 1.89077 A102 1.92311 0.00003 0.00004 0.00011 0.00015 1.92326 A103 1.92524 -0.00001 -0.00002 -0.00002 -0.00004 1.92520 A104 1.92152 -0.00003 -0.00001 -0.00003 -0.00005 1.92147 A105 1.88370 0.00001 0.00001 0.00004 0.00004 1.88374 A106 1.91881 0.00000 -0.00001 0.00001 0.00000 1.91881 A107 1.99021 0.00001 0.00000 0.00000 0.00000 1.99021 A108 2.07032 0.00004 -0.00002 -0.00001 -0.00003 2.07029 A109 1.87088 -0.00004 0.00003 -0.00008 -0.00006 1.87082 A110 1.85108 -0.00004 -0.00001 -0.00017 -0.00018 1.85090 A111 1.97478 0.00000 0.00001 0.00006 0.00007 1.97485 A112 2.14881 0.00000 -0.00002 -0.00010 -0.00012 2.14869 A113 2.15777 0.00000 0.00000 0.00004 0.00004 2.15780 A114 2.02304 -0.00001 0.00002 0.00001 0.00003 2.02306 A115 1.83465 0.00000 -0.00001 -0.00003 -0.00004 1.83461 A116 1.92375 -0.00001 0.00000 -0.00001 -0.00001 1.92375 A117 1.92132 0.00000 0.00000 -0.00001 -0.00001 1.92131 A118 1.93799 0.00000 0.00001 0.00003 0.00004 1.93803 A119 1.93546 0.00000 0.00001 0.00002 0.00003 1.93549 A120 1.90977 0.00000 -0.00001 0.00000 -0.00001 1.90976 A121 1.88289 0.00000 -0.00001 0.00001 0.00000 1.88289 A122 1.97831 0.00001 -0.00001 0.00000 -0.00001 1.97830 A123 1.90884 0.00000 0.00001 0.00004 0.00005 1.90889 A124 1.84519 0.00000 0.00001 0.00013 0.00014 1.84533 A125 1.88431 0.00001 -0.00003 0.00002 -0.00001 1.88430 A126 1.95949 -0.00002 0.00002 -0.00019 -0.00017 1.95933 A127 1.93402 0.00001 -0.00002 -0.00002 -0.00004 1.93398 A128 1.90838 -0.00001 -0.00001 -0.00004 -0.00005 1.90832 A129 1.95651 0.00002 -0.00001 0.00014 0.00013 1.95664 A130 1.88764 0.00000 0.00003 -0.00005 -0.00002 1.88761 A131 1.88513 -0.00001 0.00001 -0.00007 -0.00005 1.88508 A132 1.89037 0.00000 0.00000 0.00004 0.00004 1.89042 A133 1.94176 0.00001 -0.00001 -0.00002 -0.00003 1.94174 A134 1.89876 -0.00001 0.00000 0.00003 0.00003 1.89879 A135 1.89154 0.00002 -0.00003 0.00001 -0.00002 1.89152 A136 1.90704 0.00000 0.00000 0.00001 0.00001 1.90705 A137 1.91041 -0.00002 0.00003 -0.00004 -0.00001 1.91040 A138 1.91416 0.00000 0.00000 0.00001 0.00001 1.91417 A139 1.92255 0.00000 0.00000 0.00004 0.00004 1.92259 A140 1.86200 0.00000 -0.00001 -0.00004 -0.00006 1.86194 A141 1.94843 0.00001 0.00001 0.00006 0.00007 1.94849 A142 1.85575 0.00000 -0.00001 -0.00006 -0.00007 1.85567 A143 2.02420 -0.00001 0.00001 -0.00003 -0.00002 2.02417 A144 1.83943 -0.00001 0.00001 0.00002 0.00003 1.83947 A145 1.87381 -0.00003 0.00000 -0.00011 -0.00011 1.87370 A146 1.96765 0.00003 0.00001 0.00017 0.00018 1.96783 A147 1.89952 0.00000 -0.00001 -0.00005 -0.00007 1.89945 A148 1.86879 0.00000 -0.00001 0.00005 0.00004 1.86883 A149 1.92181 0.00000 0.00000 -0.00002 -0.00002 1.92179 A150 1.93117 0.00000 0.00001 -0.00003 -0.00002 1.93115 A151 2.01462 0.00000 -0.00003 -0.00013 -0.00016 2.01447 A152 1.85791 -0.00001 0.00000 -0.00006 -0.00006 1.85785 A153 1.85445 -0.00001 0.00002 0.00004 0.00006 1.85451 A154 1.88752 0.00000 0.00000 -0.00002 -0.00002 1.88749 A155 1.91829 -0.00001 -0.00002 -0.00003 -0.00005 1.91824 A156 2.19670 -0.00002 0.00003 0.00001 0.00004 2.19674 A157 2.16779 0.00002 -0.00001 0.00003 0.00002 2.16781 A158 2.01584 -0.00001 0.00000 -0.00003 -0.00002 2.01582 A159 1.92640 0.00000 0.00000 0.00002 0.00002 1.92642 A160 1.84243 0.00000 0.00000 -0.00003 -0.00003 1.84240 A161 1.92798 -0.00001 0.00000 -0.00002 -0.00002 1.92796 A162 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A163 1.90278 0.00000 0.00000 0.00002 0.00002 1.90281 A164 1.93093 0.00000 0.00000 0.00001 0.00000 1.93093 D1 -0.01400 0.00000 0.00008 0.00009 0.00017 -0.01382 D2 3.11068 0.00000 0.00003 -0.00003 0.00000 3.11068 D3 3.11072 0.00000 0.00007 0.00017 0.00024 3.11096 D4 -0.04778 0.00000 0.00002 0.00005 0.00007 -0.04771 D5 -0.34569 0.00000 -0.00007 0.00000 -0.00007 -0.34576 D6 2.81159 0.00000 -0.00006 -0.00007 -0.00013 2.81146 D7 3.11220 -0.00001 0.00000 -0.00031 -0.00031 3.11189 D8 -0.02975 0.00001 0.00003 0.00062 0.00065 -0.02910 D9 -0.04487 0.00000 -0.00001 -0.00023 -0.00025 -0.04512 D10 3.09636 0.00001 0.00002 0.00069 0.00071 3.09707 D11 0.92174 0.00000 -0.00001 -0.00011 -0.00012 0.92162 D12 -1.14730 0.00000 -0.00001 -0.00005 -0.00006 -1.14736 D13 3.07870 0.00000 -0.00001 -0.00015 -0.00017 3.07854 D14 -1.13479 -0.00001 0.00002 -0.00014 -0.00012 -1.13491 D15 3.07935 0.00000 0.00002 -0.00008 -0.00006 3.07930 D16 1.02217 -0.00001 0.00002 -0.00018 -0.00016 1.02201 D17 3.11018 0.00000 -0.00001 -0.00006 -0.00008 3.11010 D18 1.04113 0.00000 -0.00001 -0.00001 -0.00002 1.04112 D19 -1.01605 0.00000 -0.00001 -0.00011 -0.00012 -1.01617 D20 0.92384 0.00000 0.00003 0.00003 0.00005 0.92390 D21 -1.15452 0.00000 0.00007 0.00008 0.00016 -1.15437 D22 3.01611 -0.00002 0.00006 -0.00004 0.00003 3.01614 D23 -2.78188 0.00001 -0.00005 0.00029 0.00024 -2.78164 D24 -0.61834 0.00000 -0.00008 0.00025 0.00017 -0.61817 D25 1.44301 0.00001 -0.00008 0.00036 0.00028 1.44329 D26 0.77984 0.00000 -0.00001 0.00020 0.00019 0.78003 D27 2.85844 0.00000 -0.00001 0.00021 0.00020 2.85864 D28 -1.29931 0.00001 -0.00001 0.00027 0.00027 -1.29905 D29 2.83567 0.00000 -0.00001 0.00014 0.00013 2.83580 D30 -1.36893 0.00000 -0.00001 0.00015 0.00014 -1.36878 D31 0.75651 0.00000 -0.00001 0.00021 0.00021 0.75672 D32 -1.37846 0.00000 -0.00002 0.00024 0.00022 -1.37825 D33 0.70013 0.00000 -0.00002 0.00025 0.00023 0.70036 D34 2.82556 0.00001 -0.00002 0.00031 0.00029 2.82586 D35 -0.74095 0.00000 0.00006 0.00011 0.00017 -0.74078 D36 1.37166 0.00000 0.00007 0.00004 0.00010 1.37176 D37 -2.81434 0.00000 0.00005 0.00007 0.00013 -2.81422 D38 -0.23154 0.00000 -0.00003 -0.00018 -0.00022 -0.23176 D39 2.92720 0.00000 0.00002 -0.00006 -0.00005 2.92715 D40 -2.28940 0.00000 -0.00005 -0.00019 -0.00023 -2.28963 D41 0.86933 0.00000 0.00000 -0.00006 -0.00006 0.86928 D42 1.89289 0.00000 -0.00004 -0.00023 -0.00028 1.89261 D43 -1.23157 0.00000 0.00001 -0.00011 -0.00010 -1.23167 D44 -1.22515 0.00000 -0.00003 -0.00012 -0.00015 -1.22530 D45 2.94137 0.00000 -0.00003 -0.00004 -0.00007 2.94131 D46 0.86125 0.00000 -0.00002 -0.00008 -0.00009 0.86116 D47 2.38630 -0.00001 0.00010 0.00065 0.00074 2.38704 D48 -1.82501 -0.00001 0.00009 0.00057 0.00066 -1.82435 D49 0.30298 0.00000 0.00011 0.00066 0.00077 0.30375 D50 -3.13254 0.00001 0.00004 0.00057 0.00061 -3.13193 D51 0.00942 -0.00001 0.00001 -0.00037 -0.00036 0.00906 D52 -1.06533 0.00000 0.00000 -0.00005 -0.00005 -1.06539 D53 1.04058 0.00000 0.00000 -0.00004 -0.00004 1.04054 D54 3.12822 0.00000 0.00000 -0.00006 -0.00006 3.12816 D55 -2.75975 0.00000 0.00009 0.00009 0.00019 -2.75956 D56 1.43227 -0.00001 0.00007 0.00009 0.00016 1.43242 D57 -0.67459 -0.00001 0.00007 0.00006 0.00013 -0.67446 D58 1.50260 0.00001 0.00009 0.00007 0.00016 1.50277 D59 -0.58857 0.00000 0.00006 0.00007 0.00014 -0.58843 D60 -2.69542 0.00000 0.00007 0.00004 0.00011 -2.69531 D61 -0.73249 -0.00001 0.00008 0.00017 0.00025 -0.73224 D62 -2.82366 -0.00002 0.00006 0.00017 0.00023 -2.82343 D63 1.35268 -0.00001 0.00006 0.00013 0.00020 1.35287 D64 -0.54102 0.00000 -0.00006 -0.00013 -0.00019 -0.54121 D65 -2.59072 0.00001 -0.00007 -0.00016 -0.00023 -2.59094 D66 1.66881 0.00000 -0.00004 -0.00015 -0.00019 1.66862 D67 2.33212 0.00001 0.00009 0.00063 0.00072 2.33284 D68 -0.83842 0.00000 -0.00001 0.00034 0.00032 -0.83810 D69 -1.90755 0.00000 0.00010 0.00070 0.00080 -1.90675 D70 1.20510 -0.00001 -0.00001 0.00040 0.00040 1.20550 D71 0.10292 0.00001 0.00007 0.00068 0.00075 0.10367 D72 -3.06762 0.00000 -0.00003 0.00038 0.00035 -3.06727 D73 1.55032 0.00000 0.00018 0.00032 0.00051 1.55083 D74 -0.52258 0.00000 0.00020 0.00042 0.00062 -0.52196 D75 -2.53914 -0.00001 0.00021 0.00037 0.00057 -2.53856 D76 -0.53323 0.00001 0.00018 0.00046 0.00064 -0.53259 D77 -2.60613 0.00001 0.00020 0.00055 0.00075 -2.60538 D78 1.66049 0.00001 0.00021 0.00050 0.00071 1.66120 D79 -2.69221 0.00000 0.00014 0.00016 0.00030 -2.69191 D80 1.51808 0.00000 0.00016 0.00025 0.00041 1.51848 D81 -0.49848 -0.00001 0.00017 0.00020 0.00037 -0.49812 D82 1.15064 -0.00002 -0.00008 -0.00015 -0.00023 1.15041 D83 -0.92657 0.00000 -0.00005 0.00002 -0.00003 -0.92660 D84 -2.95856 0.00000 -0.00001 0.00031 0.00029 -2.95827 D85 1.85323 0.00000 -0.00016 -0.00125 -0.00141 1.85182 D86 -2.36657 0.00000 -0.00020 -0.00136 -0.00156 -2.36813 D87 -0.30469 0.00000 -0.00021 -0.00153 -0.00174 -0.30643 D88 -0.54350 0.00000 -0.00017 -0.00049 -0.00066 -0.54416 D89 1.45272 0.00000 -0.00020 -0.00053 -0.00072 1.45200 D90 -2.80776 -0.00001 -0.00016 -0.00054 -0.00070 -2.80846 D91 1.51105 0.00001 -0.00020 -0.00056 -0.00076 1.51029 D92 -2.77591 0.00001 -0.00023 -0.00060 -0.00082 -2.77673 D93 -0.75321 -0.00001 -0.00019 -0.00061 -0.00080 -0.75401 D94 -2.75485 -0.00001 -0.00018 -0.00056 -0.00073 -2.75559 D95 -0.75863 0.00000 -0.00020 -0.00060 -0.00080 -0.75942 D96 1.26407 -0.00002 -0.00017 -0.00061 -0.00078 1.26330 D97 -1.52467 -0.00001 -0.00031 -0.00114 -0.00145 -1.52612 D98 0.66122 0.00000 -0.00029 -0.00110 -0.00139 0.65983 D99 2.71972 -0.00001 -0.00028 -0.00115 -0.00144 2.71828 D100 -0.94308 0.00000 0.00004 0.00031 0.00035 -0.94273 D101 1.12598 -0.00001 0.00005 0.00025 0.00030 1.12628 D102 -3.06184 -0.00001 0.00004 0.00026 0.00030 -3.06154 D103 -2.95147 0.00000 0.00004 0.00029 0.00033 -2.95114 D104 -0.88242 -0.00001 0.00005 0.00024 0.00028 -0.88213 D105 1.21295 -0.00001 0.00003 0.00024 0.00028 1.21323 D106 1.31447 0.00001 0.00001 0.00035 0.00036 1.31483 D107 -2.89966 0.00000 0.00002 0.00029 0.00031 -2.89935 D108 -0.80429 0.00000 0.00000 0.00030 0.00030 -0.80398 D109 1.34223 0.00000 -0.00022 -0.00041 -0.00063 1.34160 D110 -0.87381 -0.00001 -0.00019 -0.00041 -0.00060 -0.87441 D111 -2.89913 0.00000 -0.00019 -0.00036 -0.00055 -2.89969 D112 2.25104 0.00002 0.00006 0.00033 0.00039 2.25142 D113 -1.92905 0.00000 0.00006 0.00029 0.00036 -1.92870 D114 0.19269 0.00002 0.00006 0.00036 0.00042 0.19311 D115 -0.01987 0.00000 -0.00002 0.00015 0.00013 -0.01974 D116 -3.13158 0.00001 0.00008 0.00046 0.00054 -3.13104 D117 -2.76447 0.00001 0.00010 0.00020 0.00030 -2.76417 D118 1.41463 -0.00001 0.00006 0.00015 0.00021 1.41484 D119 -0.67981 0.00000 0.00007 0.00014 0.00021 -0.67960 D120 1.42658 0.00001 0.00008 0.00018 0.00026 1.42684 D121 -0.67751 0.00000 0.00004 0.00013 0.00017 -0.67734 D122 -2.77194 0.00000 0.00006 0.00011 0.00017 -2.77177 D123 -0.72886 0.00001 0.00008 0.00018 0.00026 -0.72861 D124 -2.83295 0.00000 0.00004 0.00012 0.00017 -2.83278 D125 1.35580 0.00001 0.00006 0.00011 0.00017 1.35597 D126 1.18278 0.00001 0.00001 0.00029 0.00029 1.18308 D127 -0.88566 0.00001 0.00001 0.00029 0.00030 -0.88536 D128 -2.92466 0.00002 0.00001 0.00022 0.00023 -2.92443 D129 2.45204 0.00000 -0.00009 -0.00067 -0.00076 2.45127 D130 -0.75250 0.00000 -0.00017 -0.00074 -0.00091 -0.75341 D131 -1.78509 0.00000 -0.00011 -0.00070 -0.00080 -1.78589 D132 1.29356 0.00000 -0.00018 -0.00077 -0.00095 1.29261 D133 0.28903 0.00000 -0.00009 -0.00060 -0.00069 0.28833 D134 -2.91551 -0.00001 -0.00017 -0.00067 -0.00084 -2.91635 D135 1.44512 0.00000 -0.00003 0.00063 0.00060 1.44572 D136 -0.60567 0.00000 -0.00002 0.00058 0.00056 -0.60511 D137 -2.74053 0.00000 -0.00005 0.00068 0.00063 -2.73989 D138 -0.60588 0.00001 -0.00002 0.00065 0.00062 -0.60525 D139 -2.65667 0.00000 -0.00002 0.00060 0.00058 -2.65608 D140 1.49167 0.00001 -0.00005 0.00070 0.00065 1.49232 D141 -2.73957 0.00000 -0.00003 0.00066 0.00063 -2.73893 D142 1.49283 0.00000 -0.00003 0.00062 0.00059 1.49342 D143 -0.64202 0.00000 -0.00006 0.00071 0.00066 -0.64137 D144 -0.48524 0.00000 -0.00002 -0.00065 -0.00067 -0.48590 D145 -2.59635 0.00000 -0.00002 -0.00069 -0.00071 -2.59706 D146 1.59457 -0.00001 -0.00002 -0.00073 -0.00075 1.59382 D147 -2.68171 0.00001 -0.00002 0.00014 0.00011 -2.68159 D148 -0.58262 0.00001 -0.00002 0.00018 0.00017 -0.58245 D149 1.44725 0.00002 -0.00002 0.00019 0.00017 1.44742 D150 1.02408 0.00001 0.00007 -0.00028 -0.00021 1.02387 D151 3.08520 0.00000 0.00005 -0.00029 -0.00024 3.08496 D152 -1.11538 0.00000 0.00004 -0.00032 -0.00028 -1.11566 D153 3.06424 0.00001 0.00007 -0.00019 -0.00011 3.06413 D154 -1.15782 0.00001 0.00006 -0.00020 -0.00014 -1.15797 D155 0.92478 0.00000 0.00005 -0.00023 -0.00018 0.92460 D156 -1.11870 0.00000 0.00007 -0.00032 -0.00024 -1.11895 D157 0.94242 0.00000 0.00006 -0.00033 -0.00027 0.94214 D158 3.02502 -0.00001 0.00005 -0.00036 -0.00031 3.02472 D159 0.85247 -0.00001 -0.00009 -0.00066 -0.00075 0.85172 D160 2.96917 -0.00001 -0.00011 -0.00054 -0.00065 2.96852 D161 -1.24465 -0.00001 -0.00012 -0.00063 -0.00075 -1.24539 D162 -2.46200 0.00001 -0.00009 0.00003 -0.00005 -2.46205 D163 -0.37743 0.00001 -0.00007 -0.00004 -0.00012 -0.37754 D164 1.69562 0.00001 -0.00008 -0.00001 -0.00009 1.69553 D165 1.76380 0.00001 -0.00006 0.00003 -0.00003 1.76377 D166 -2.43481 0.00000 -0.00004 -0.00005 -0.00010 -2.43491 D167 -0.36176 0.00000 -0.00005 -0.00002 -0.00007 -0.36184 D168 -0.39535 0.00000 -0.00007 0.00011 0.00004 -0.39532 D169 1.68922 -0.00001 -0.00006 0.00003 -0.00003 1.68919 D170 -2.52091 -0.00001 -0.00006 0.00006 0.00000 -2.52092 D171 3.09677 0.00002 0.00027 0.00131 0.00158 3.09835 D172 0.98088 0.00001 0.00027 0.00118 0.00145 0.98232 D173 -1.14620 0.00001 0.00025 0.00128 0.00153 -1.14467 D174 2.74473 0.00000 0.00021 0.00040 0.00061 2.74534 D175 -1.48452 0.00000 0.00021 0.00048 0.00069 -1.48383 D176 0.66495 0.00001 0.00021 0.00053 0.00074 0.66569 D177 3.10883 -0.00001 -0.00001 -0.00003 -0.00004 3.10879 D178 0.03056 0.00000 0.00006 0.00005 0.00011 0.03067 D179 3.13717 0.00000 0.00005 0.00004 0.00009 3.13726 D180 -1.05645 0.00000 0.00006 0.00005 0.00011 -1.05634 D181 1.05186 0.00000 0.00005 0.00004 0.00009 1.05195 D182 -2.56253 0.00002 -0.00004 0.00028 0.00024 -2.56229 D183 1.60340 0.00000 -0.00005 0.00012 0.00007 1.60347 D184 -0.49712 0.00000 -0.00006 0.00014 0.00008 -0.49704 D185 1.68378 0.00002 -0.00005 0.00011 0.00007 1.68385 D186 -0.43347 -0.00001 -0.00005 -0.00005 -0.00010 -0.43358 D187 -2.53400 0.00000 -0.00006 -0.00003 -0.00009 -2.53409 D188 -0.51721 0.00003 -0.00008 0.00034 0.00026 -0.51695 D189 -2.63446 0.00001 -0.00009 0.00017 0.00009 -2.63437 D190 1.54820 0.00001 -0.00009 0.00019 0.00010 1.54830 D191 -0.68453 0.00001 0.00001 -0.00002 0.00000 -0.68453 D192 -2.74343 0.00000 0.00002 -0.00011 -0.00009 -2.74352 D193 1.48928 0.00000 0.00004 -0.00012 -0.00008 1.48920 D194 -1.40999 -0.00002 0.00012 -0.00081 -0.00068 -1.41068 D195 1.70177 0.00001 0.00014 -0.00041 -0.00027 1.70150 D196 0.63443 -0.00001 0.00010 -0.00076 -0.00066 0.63378 D197 -2.53699 0.00001 0.00012 -0.00036 -0.00024 -2.53724 D198 2.66148 -0.00002 0.00011 -0.00069 -0.00059 2.66089 D199 -0.50995 0.00001 0.00012 -0.00029 -0.00017 -0.51012 D200 1.71755 0.00000 -0.00011 -0.00058 -0.00069 1.71686 D201 -0.38413 0.00000 -0.00011 -0.00060 -0.00071 -0.38485 D202 -2.46445 -0.00001 -0.00010 -0.00064 -0.00073 -2.46518 D203 -0.36152 0.00000 -0.00013 -0.00048 -0.00061 -0.36212 D204 -2.46320 0.00000 -0.00013 -0.00050 -0.00062 -2.46383 D205 1.73967 -0.00001 -0.00011 -0.00053 -0.00064 1.73902 D206 -2.45810 0.00000 -0.00012 -0.00059 -0.00071 -2.45881 D207 1.72340 0.00000 -0.00012 -0.00061 -0.00072 1.72267 D208 -0.35692 -0.00001 -0.00010 -0.00064 -0.00074 -0.35766 D209 1.12208 -0.00001 0.00009 0.00032 0.00040 1.12249 D210 -0.98548 -0.00001 0.00011 0.00040 0.00050 -0.98498 D211 -3.02443 0.00001 0.00007 0.00048 0.00056 -3.02388 D212 0.58770 -0.00001 0.00014 0.00020 0.00034 0.58804 D213 2.72328 0.00000 0.00012 0.00022 0.00034 2.72362 D214 -1.51934 -0.00001 0.00016 0.00014 0.00030 -1.51904 D215 -0.69943 0.00000 0.00008 0.00040 0.00048 -0.69895 D216 1.30768 0.00001 0.00006 0.00032 0.00039 1.30807 D217 -2.97459 0.00001 0.00007 0.00036 0.00043 -2.97417 D218 1.39736 0.00000 0.00008 0.00043 0.00051 1.39787 D219 -2.87871 0.00000 0.00006 0.00035 0.00041 -2.87829 D220 -0.87780 0.00000 0.00007 0.00038 0.00046 -0.87734 D221 -2.78945 -0.00001 0.00010 0.00042 0.00053 -2.78892 D222 -0.78233 -0.00001 0.00008 0.00035 0.00043 -0.78190 D223 1.21858 -0.00001 0.00009 0.00038 0.00047 1.21905 D224 -2.82629 0.00001 -0.00018 -0.00040 -0.00058 -2.82687 D225 -0.70571 0.00002 -0.00019 -0.00044 -0.00063 -0.70634 D226 1.38631 0.00000 -0.00017 -0.00044 -0.00061 1.38569 D227 -0.94178 0.00002 0.00000 -0.00009 -0.00009 -0.94187 D228 1.11511 0.00000 0.00001 -0.00010 -0.00010 1.11501 D229 -3.07353 0.00000 0.00001 -0.00012 -0.00011 -3.07363 D230 -2.95285 0.00001 0.00003 -0.00003 0.00000 -2.95285 D231 -0.89596 0.00000 0.00003 -0.00004 -0.00001 -0.89597 D232 1.19859 0.00000 0.00003 -0.00006 -0.00002 1.19857 D233 1.29235 0.00002 0.00001 0.00001 0.00002 1.29237 D234 -2.93394 0.00001 0.00002 -0.00001 0.00001 -2.93394 D235 -0.83940 0.00001 0.00002 -0.00002 0.00000 -0.83940 D236 1.16464 0.00000 -0.00005 -0.00033 -0.00038 1.16426 D237 -1.05668 0.00000 -0.00006 -0.00042 -0.00047 -1.05716 D238 -3.10375 0.00000 -0.00006 -0.00034 -0.00040 -3.10415 D239 3.09098 0.00001 0.00003 0.00021 0.00023 3.09121 D240 -0.02138 -0.00001 0.00001 -0.00019 -0.00017 -0.02155 D241 1.04226 0.00000 -0.00006 -0.00022 -0.00028 1.04199 D242 3.13189 0.00000 -0.00006 -0.00022 -0.00028 3.13160 D243 -1.06336 0.00000 -0.00007 -0.00024 -0.00031 -1.06367 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006920 0.001800 NO RMS Displacement 0.001670 0.001200 NO Predicted change in Energy=-2.084691D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 07:19:50 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.379571 -0.195549 -0.771756 2 6 0 5.555349 0.758819 0.434607 3 6 0 5.806871 2.065804 -0.310599 4 6 0 7.339690 2.263847 -0.401298 5 6 0 8.019783 0.982552 -0.796796 6 1 0 5.363176 2.884376 0.264785 7 1 0 7.525319 3.025550 -1.173120 8 1 0 9.060754 0.996745 -1.097244 9 1 0 6.098083 0.761117 1.388634 10 8 0 6.071283 -0.336932 -0.373767 11 8 0 4.206242 0.524451 0.595461 12 8 0 5.193971 2.079113 -1.585793 13 1 0 5.341593 1.209946 -1.993649 14 8 0 7.890704 2.661319 0.856039 15 1 0 7.599130 3.570828 1.034342 16 6 0 8.037633 -1.467791 -1.200114 17 8 0 7.213900 -2.522251 -1.053376 18 8 0 9.171332 -1.533100 -1.624558 19 6 0 7.765685 -3.797582 -1.429742 20 1 0 8.038979 -3.795412 -2.487977 21 1 0 8.652526 -4.017870 -0.830522 22 1 0 6.975237 -4.521190 -1.233360 23 6 0 2.599386 0.216450 2.372806 24 6 0 1.436432 -0.257289 0.322991 25 6 0 2.306990 -1.501838 -0.040998 26 6 0 3.394467 -1.736509 1.034178 27 6 0 3.810719 -0.386623 1.636367 28 1 0 2.544630 -0.242525 3.366779 29 1 0 2.791913 -1.290841 -0.998363 30 1 0 2.922966 -2.301594 1.853147 31 1 0 4.636384 -0.519602 2.341324 32 1 0 1.908871 0.633385 -0.107152 33 8 0 1.355485 -0.102205 1.743451 34 8 0 0.154606 -0.329724 -0.237527 35 8 0 1.536745 -2.678142 -0.265145 36 1 0 1.397583 -3.132427 0.580959 37 8 0 4.462042 -2.539062 0.600211 38 1 0 5.054503 -2.012040 0.031120 39 6 0 2.799403 1.727034 2.599318 40 8 0 1.775440 2.524140 2.308699 41 8 0 3.844829 2.137072 3.053619 42 6 0 -2.068197 0.449042 0.271817 43 6 0 -3.607618 -1.012569 -0.824117 44 6 0 -3.084195 -2.045879 0.200425 45 6 0 -1.554948 -2.046613 0.203211 46 6 0 -0.999211 -0.621880 0.557592 47 1 0 -2.758162 0.461870 1.126290 48 1 0 -3.428741 -3.036430 -0.129110 49 1 0 -1.220133 -2.749171 0.983395 50 1 0 -0.750688 -0.573145 1.616058 51 1 0 -3.618458 -1.435353 -1.832564 52 8 0 -2.786752 0.143719 -0.922193 53 8 0 -4.911083 -0.681746 -0.406564 54 8 0 -3.523781 -1.766150 1.518956 55 1 0 -4.484522 -1.610744 1.475271 56 8 0 -1.169401 -2.479344 -1.077041 57 1 0 -0.192222 -2.442572 -1.091977 58 6 0 -1.471004 1.843898 0.179795 59 8 0 -2.016957 2.585768 -0.786090 60 8 0 -0.630846 2.259453 0.955028 61 6 0 -1.522557 3.937907 -0.899052 62 1 0 -2.075247 4.373917 -1.730280 63 1 0 -1.709084 4.486684 0.026709 64 1 0 -0.450306 3.929054 -1.106208 65 6 0 -7.282016 -0.490134 -0.824381 66 6 0 -6.943037 1.440723 0.588266 67 6 0 -5.864427 2.060748 -0.343300 68 6 0 -5.749338 1.277990 -1.660094 69 6 0 -5.854699 -0.225608 -1.391005 70 1 0 -7.939056 -0.728408 -1.666538 71 1 0 -4.895800 2.042291 0.175327 72 1 0 -6.625301 1.545272 -2.262654 73 1 0 -5.704581 -0.795492 -2.316039 74 1 0 -6.482386 0.793973 1.338735 75 8 0 -7.853913 0.638492 -0.200539 76 8 0 -7.673865 2.403247 1.246924 77 1 0 -7.747032 3.160024 0.636640 78 8 0 -6.233334 3.408586 -0.622933 79 1 0 -5.727426 3.671398 -1.409923 80 8 0 -4.630562 1.694717 -2.418554 81 1 0 -3.820235 1.442852 -1.930252 82 6 0 -7.242549 -1.710476 0.105075 83 8 0 -7.279900 -2.844439 -0.624053 84 8 0 -7.157467 -1.680092 1.312191 85 1 0 0.999666 2.031705 1.957686 86 6 0 -7.183179 -4.068287 0.127997 87 1 0 -8.005821 -4.141218 0.843377 88 1 0 -7.239837 -4.869527 -0.608810 89 1 0 -6.234458 -4.109822 0.670319 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1242491 0.0232871 0.0213898 Leave Link 202 at Thu Mar 27 07:19:50 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7761.5542999857 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 07:19:50 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 717 717 717 722 729 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 07:19:53 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 07:19:53 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= 0.000040 0.000094 -0.000053 Rot= 1.000000 0.000020 -0.000006 -0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 07:19:55 2014, MaxMem= 1048576000 cpu: 14.7 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.98176840864 DIIS: error= 4.63D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98176840864 IErMin= 1 ErrMin= 4.63D-05 ErrMax= 4.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-06 BMatP= 6.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.407 Goal= None Shift= 0.000 RMSDP=5.06D-06 MaxDP=3.21D-04 OVMax= 3.58D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.06D-06 CP: 1.00D+00 E= -2856.98178008371 Delta-E= -0.000011675065 Rises=F Damp=F DIIS: error= 5.44D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.98178008371 IErMin= 2 ErrMin= 5.44D-06 ErrMax= 5.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 6.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-01 0.106D+01 Coeff: -0.586D-01 0.106D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=9.44D-07 MaxDP=6.62D-05 DE=-1.17D-05 OVMax= 7.97D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 8.72D-07 CP: 1.00D+00 1.07D+00 E= -2856.98178010027 Delta-E= -0.000000016566 Rises=F Damp=F DIIS: error= 9.00D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.98178010027 IErMin= 2 ErrMin= 5.44D-06 ErrMax= 9.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-07 BMatP= 1.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-01 0.625D+00 0.421D+00 Coeff: -0.465D-01 0.625D+00 0.421D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.29D-07 MaxDP=4.44D-05 DE=-1.66D-08 OVMax= 7.51D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.53D-07 CP: 1.00D+00 1.09D+00 4.74D-01 E= -2856.98178023582 Delta-E= -0.000000135551 Rises=F Damp=F DIIS: error= 3.41D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.98178023582 IErMin= 4 ErrMin= 3.41D-06 ErrMax= 3.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-08 BMatP= 1.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-01 0.204D+00 0.219D+00 0.593D+00 Coeff: -0.165D-01 0.204D+00 0.219D+00 0.593D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=1.94D-05 DE=-1.36D-07 OVMax= 3.39D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 1.09D+00 5.13D-01 7.02D-01 E= -2856.98178024099 Delta-E= -0.000000005168 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.98178024099 IErMin= 5 ErrMin= 2.28D-06 ErrMax= 2.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-09 BMatP= 1.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.565D-02 0.640D-01 0.999D-01 0.413D+00 0.429D+00 Coeff: -0.565D-02 0.640D-01 0.999D-01 0.413D+00 0.429D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=6.52D-08 MaxDP=9.28D-06 DE=-5.17D-09 OVMax= 1.47D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.10D-08 CP: 1.00D+00 1.09D+00 5.24D-01 7.86D-01 5.34D-01 E= -2856.98178024341 Delta-E= -0.000000002425 Rises=F Damp=F DIIS: error= 3.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.98178024341 IErMin= 6 ErrMin= 3.43D-07 ErrMax= 3.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-11 BMatP= 3.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-03 0.391D-02 0.197D-01 0.119D+00 0.192D+00 0.666D+00 Coeff: -0.580D-03 0.391D-02 0.197D-01 0.119D+00 0.192D+00 0.666D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=1.36D-06 DE=-2.42D-09 OVMax= 2.29D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.91D-09 CP: 1.00D+00 1.09D+00 5.27D-01 7.97D-01 5.76D-01 CP: 7.15D-01 E= -2856.98178024355 Delta-E= -0.000000000140 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.98178024355 IErMin= 7 ErrMin= 1.10D-07 ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 9.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-03-0.512D-02 0.623D-03 0.255D-01 0.650D-01 0.380D+00 Coeff-Com: 0.533D+00 Coeff: 0.283D-03-0.512D-02 0.623D-03 0.255D-01 0.650D-01 0.380D+00 Coeff: 0.533D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.50D-09 MaxDP=4.95D-07 DE=-1.40D-10 OVMax= 7.54D-07 SCF Done: E(RB3LYP) = -2856.98178024 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0086 KE= 2.832510527761D+03 PE=-2.221591507911D+04 EE= 8.764868471123D+03 Leave Link 502 at Thu Mar 27 07:22:06 2014, MaxMem= 1048576000 cpu: 1048.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 07:22:07 2014, MaxMem= 1048576000 cpu: 4.2 (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 Thu Mar 27 07:22:07 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 07:23:01 2014, MaxMem= 1048576000 cpu: 430.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.91191719D-01-1.19290406D+00-1.12444237D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003128 0.000015405 -0.000032042 2 6 0.000004437 0.000016049 0.000005415 3 6 -0.000016804 -0.000004238 -0.000020089 4 6 -0.000002908 -0.000001430 -0.000017207 5 6 0.000005354 -0.000014636 0.000001189 6 1 0.000001937 -0.000011586 -0.000005997 7 1 -0.000007521 -0.000001775 0.000003907 8 1 -0.000009930 0.000001178 0.000002015 9 1 -0.000006151 -0.000008667 -0.000003694 10 8 0.000000725 0.000007461 0.000009086 11 8 0.000009873 -0.000001704 -0.000000683 12 8 0.000004946 0.000004885 0.000016720 13 1 0.000004165 -0.000001778 0.000000981 14 8 0.000002857 0.000003317 0.000010718 15 1 0.000001568 0.000006414 0.000000751 16 6 0.000048922 -0.000010275 0.000082839 17 8 -0.000005896 0.000004689 -0.000025730 18 8 -0.000031563 0.000005243 -0.000027861 19 6 -0.000001286 -0.000010168 -0.000002044 20 1 -0.000001843 -0.000003034 0.000012082 21 1 -0.000007155 0.000003019 -0.000004074 22 1 0.000010741 0.000006397 -0.000001392 23 6 0.000005979 0.000017507 -0.000002337 24 6 0.000007504 0.000000312 -0.000029220 25 6 0.000000971 0.000043535 -0.000007675 26 6 -0.000007107 0.000003767 0.000005941 27 6 0.000003073 0.000007608 0.000015734 28 1 -0.000003470 0.000000057 -0.000020379 29 1 -0.000003979 -0.000007709 0.000018469 30 1 0.000011503 -0.000003366 -0.000013450 31 1 -0.000009206 0.000005855 -0.000003500 32 1 0.000003355 -0.000005407 0.000002181 33 8 -0.000011845 -0.000011169 -0.000008214 34 8 0.000000922 0.000035408 0.000030649 35 8 -0.000014254 -0.000021480 0.000002190 36 1 0.000005344 -0.000014487 0.000001593 37 8 -0.000002870 -0.000012754 0.000015759 38 1 -0.000003250 -0.000001095 -0.000012672 39 6 0.000007806 0.000020658 0.000028561 40 8 0.000024681 -0.000006846 0.000004795 41 8 -0.000015652 -0.000000212 -0.000013391 42 6 0.000025405 0.000000577 0.000042309 43 6 -0.000013282 -0.000008204 -0.000003990 44 6 0.000014448 -0.000002948 0.000001459 45 6 -0.000018713 -0.000032843 -0.000012861 46 6 0.000022871 -0.000004600 0.000001722 47 1 0.000003267 -0.000004041 -0.000010665 48 1 0.000010937 0.000003912 0.000006481 49 1 0.000001198 0.000009922 0.000002988 50 1 -0.000002539 0.000004209 -0.000007280 51 1 -0.000002707 0.000016186 0.000006082 52 8 0.000002365 -0.000019967 -0.000037392 53 8 -0.000016243 0.000008929 -0.000019522 54 8 0.000009572 -0.000023176 0.000009819 55 1 0.000007420 0.000017369 -0.000006323 56 8 -0.000014424 0.000016312 0.000007445 57 1 -0.000009348 -0.000005397 0.000010413 58 6 0.000001640 0.000025708 0.000018840 59 8 0.000004480 -0.000020222 0.000010625 60 8 -0.000035632 -0.000009569 -0.000042288 61 6 0.000011358 0.000008965 0.000001537 62 1 0.000008015 -0.000003767 0.000006534 63 1 -0.000004502 -0.000007038 -0.000009550 64 1 -0.000012160 -0.000001743 -0.000000846 65 6 0.000022729 -0.000047729 -0.000012875 66 6 0.000027833 0.000022145 0.000038814 67 6 -0.000004905 -0.000003112 0.000003040 68 6 0.000009841 0.000040102 0.000000015 69 6 -0.000006230 -0.000019893 0.000001690 70 1 0.000005144 0.000004241 0.000009652 71 1 -0.000016749 -0.000002183 0.000000693 72 1 0.000013886 -0.000004579 0.000004857 73 1 -0.000000957 0.000008389 0.000005358 74 1 -0.000011899 0.000003393 -0.000008059 75 8 -0.000034790 -0.000001194 -0.000002244 76 8 0.000007103 -0.000010005 -0.000020816 77 1 0.000003601 0.000004066 0.000004648 78 8 0.000008979 0.000004004 0.000012274 79 1 -0.000005759 -0.000006801 -0.000021444 80 8 -0.000017529 -0.000018908 -0.000003250 81 1 -0.000001871 0.000000174 0.000001256 82 6 0.000016069 -0.000016312 -0.000019677 83 8 -0.000010962 0.000016008 0.000007515 84 8 -0.000006225 0.000012883 -0.000004103 85 1 0.000004299 -0.000004104 0.000000842 86 6 0.000002054 -0.000011850 0.000003457 87 1 0.000009818 -0.000000237 -0.000005390 88 1 0.000000651 0.000005911 0.000011346 89 1 -0.000008397 0.000002072 -0.000003065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082839 RMS 0.000014719 Leave Link 716 at Thu Mar 27 07:23:01 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 0.000054223 RMS 0.000009350 Search for a local minimum. Step number 30 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .93504D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -2.04D-07 DEPred=-2.08D-07 R= 9.80D-01 Trust test= 9.80D-01 RLast= 7.94D-03 DXMaxT set to 5.80D-01 ITU= 0 0 0 0 1 1 1 0 1 0 1 1 0 1 0 1 0 -1 1 1 ITU= 1 1 0 -1 1 0 0 -1 1 0 Eigenvalues --- 0.00064 0.00174 0.00278 0.00390 0.00514 Eigenvalues --- 0.00541 0.00588 0.00612 0.00644 0.00806 Eigenvalues --- 0.00874 0.00892 0.01057 0.01079 0.01108 Eigenvalues --- 0.01269 0.01283 0.01289 0.01326 0.01394 Eigenvalues --- 0.01432 0.01478 0.01501 0.01530 0.01548 Eigenvalues --- 0.01563 0.01635 0.01695 0.01867 0.01955 Eigenvalues --- 0.02026 0.02092 0.02160 0.02172 0.02232 Eigenvalues --- 0.02279 0.02537 0.02738 0.03049 0.03087 Eigenvalues --- 0.03182 0.03456 0.03597 0.03692 0.03845 Eigenvalues --- 0.04142 0.04177 0.04294 0.04362 0.04501 Eigenvalues --- 0.04541 0.04633 0.04686 0.04719 0.04778 Eigenvalues --- 0.04843 0.04898 0.04962 0.04991 0.05024 Eigenvalues --- 0.05142 0.05343 0.05399 0.05488 0.05511 Eigenvalues --- 0.05583 0.05630 0.05765 0.05808 0.05829 Eigenvalues --- 0.05958 0.06040 0.06074 0.06208 0.06414 Eigenvalues --- 0.06476 0.06593 0.06693 0.06741 0.06798 Eigenvalues --- 0.06887 0.07015 0.07061 0.07189 0.07332 Eigenvalues --- 0.07471 0.07597 0.07730 0.07869 0.07940 Eigenvalues --- 0.08103 0.08468 0.08660 0.09165 0.09505 Eigenvalues --- 0.09728 0.09884 0.10243 0.10259 0.10277 Eigenvalues --- 0.10501 0.10672 0.10704 0.10721 0.11575 Eigenvalues --- 0.11601 0.12045 0.12077 0.12774 0.13333 Eigenvalues --- 0.13542 0.14762 0.15863 0.15916 0.15957 Eigenvalues --- 0.15981 0.15987 0.15999 0.16000 0.16002 Eigenvalues --- 0.16007 0.16013 0.16016 0.16030 0.16043 Eigenvalues --- 0.16050 0.16106 0.16132 0.16180 0.16235 Eigenvalues --- 0.16563 0.16762 0.16839 0.17027 0.17139 Eigenvalues --- 0.17746 0.17996 0.18574 0.18758 0.19096 Eigenvalues --- 0.19456 0.19944 0.20154 0.20187 0.20368 Eigenvalues --- 0.20739 0.20831 0.21344 0.21706 0.22059 Eigenvalues --- 0.22824 0.23360 0.23528 0.23963 0.24772 Eigenvalues --- 0.24965 0.24997 0.25001 0.25017 0.25052 Eigenvalues --- 0.25146 0.25333 0.25381 0.25829 0.26198 Eigenvalues --- 0.26518 0.26818 0.27103 0.27271 0.27441 Eigenvalues --- 0.27590 0.27808 0.27948 0.28027 0.28293 Eigenvalues --- 0.28601 0.28770 0.29612 0.29995 0.30348 Eigenvalues --- 0.30503 0.30557 0.30567 0.30642 0.30650 Eigenvalues --- 0.30681 0.30731 0.30741 0.30857 0.30905 Eigenvalues --- 0.30996 0.31059 0.31140 0.31184 0.31222 Eigenvalues --- 0.31290 0.31534 0.31588 0.31764 0.31784 Eigenvalues --- 0.31798 0.31867 0.31917 0.31930 0.31935 Eigenvalues --- 0.31942 0.32053 0.32242 0.32648 0.33480 Eigenvalues --- 0.34679 0.35927 0.36929 0.37165 0.37624 Eigenvalues --- 0.38202 0.38741 0.39043 0.39638 0.40489 Eigenvalues --- 0.40843 0.40948 0.41044 0.41256 0.41495 Eigenvalues --- 0.42129 0.42343 0.42740 0.42868 0.42996 Eigenvalues --- 0.43685 0.44164 0.44252 0.44423 0.44897 Eigenvalues --- 0.45330 0.46637 0.47576 0.50898 0.51607 Eigenvalues --- 0.52156 0.52448 0.52873 0.53145 0.53325 Eigenvalues --- 0.53514 0.53563 0.53851 0.54083 0.54138 Eigenvalues --- 0.54195 0.54212 0.55084 0.56601 0.65324 Eigenvalues --- 0.66288 0.88509 0.89763 0.89996 0.91194 Eigenvalues --- 1.08679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-7.83080592D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.15D-07 SmlDif= 1.00D-05 RMS Error= 0.2630010194D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.96441 0.28424 -0.14071 -0.18126 0.07332 Iteration 1 RMS(Cart)= 0.00138871 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000003 ITry= 1 IFail=0 DXMaxC= 5.86D-03 DCOld= 1.00D+10 DXMaxT= 5.80D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53422 -0.00001 0.00000 -0.00001 -0.00001 2.53421 R2 2.59795 0.00000 0.00001 0.00002 0.00002 2.59797 R3 2.82521 0.00000 -0.00001 -0.00002 -0.00003 2.82518 R4 2.88256 -0.00001 0.00000 -0.00003 -0.00003 2.88253 R5 2.07417 -0.00001 0.00001 0.00000 0.00001 2.07418 R6 2.75169 -0.00001 0.00001 0.00001 0.00002 2.75171 R7 2.60542 -0.00001 -0.00001 -0.00002 -0.00003 2.60539 R8 2.92571 0.00000 0.00002 0.00002 0.00003 2.92574 R9 2.06836 -0.00001 0.00001 -0.00001 0.00001 2.06837 R10 2.67378 -0.00002 0.00001 -0.00002 -0.00001 2.67376 R11 2.84130 0.00000 0.00001 0.00002 0.00003 2.84133 R12 2.07901 -0.00001 0.00001 -0.00001 0.00000 2.07901 R13 2.70072 0.00002 -0.00003 -0.00003 -0.00005 2.70067 R14 2.04762 -0.00001 0.00001 -0.00001 0.00000 2.04762 R15 2.71883 -0.00001 0.00000 -0.00001 -0.00001 2.71882 R16 1.83565 0.00000 0.00000 0.00000 0.00000 1.83566 R17 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R18 2.54374 0.00000 0.00001 0.00002 0.00002 2.54376 R19 2.29093 -0.00002 0.00001 0.00000 0.00001 2.29094 R20 2.72054 0.00000 0.00000 0.00002 0.00002 2.72056 R21 2.06539 -0.00001 0.00001 -0.00001 0.00000 2.06539 R22 2.06498 -0.00001 0.00001 -0.00001 0.00000 2.06498 R23 2.05883 -0.00001 0.00001 -0.00001 0.00000 2.05883 R24 2.91126 -0.00001 0.00001 -0.00002 -0.00001 2.91125 R25 2.07150 -0.00002 0.00001 -0.00001 0.00000 2.07151 R26 2.70232 0.00002 -0.00001 0.00003 0.00002 2.70234 R27 2.91115 0.00001 0.00001 0.00004 0.00005 2.91120 R28 2.95140 -0.00001 0.00004 0.00006 0.00010 2.95150 R29 2.07140 0.00000 0.00001 0.00000 0.00001 2.07141 R30 2.70456 0.00000 -0.00001 0.00000 -0.00001 2.70455 R31 2.64731 0.00000 -0.00001 0.00000 -0.00001 2.64729 R32 2.92369 0.00000 -0.00003 -0.00003 -0.00007 2.92363 R33 2.06683 -0.00002 0.00002 -0.00001 0.00001 2.06684 R34 2.69059 0.00003 -0.00001 0.00005 0.00004 2.69063 R35 2.90188 0.00001 -0.00001 0.00002 0.00001 2.90189 R36 2.08071 -0.00001 0.00002 0.00000 0.00002 2.08073 R37 2.65379 0.00000 -0.00001 0.00000 -0.00001 2.65378 R38 2.06696 -0.00001 0.00001 0.00000 0.00001 2.06697 R39 2.70493 0.00000 0.00000 0.00004 0.00005 2.70497 R40 1.83375 0.00001 -0.00001 -0.00001 -0.00001 1.83374 R41 1.84442 0.00000 0.00000 0.00001 0.00001 1.84443 R42 2.51294 -0.00003 -0.00001 -0.00004 -0.00005 2.51289 R43 2.28917 -0.00002 0.00002 0.00001 0.00003 2.28920 R44 1.85879 0.00000 0.00001 0.00002 0.00003 1.85882 R45 2.90998 0.00000 0.00004 -0.00001 0.00003 2.91000 R46 2.07555 -0.00001 0.00001 -0.00002 -0.00002 2.07554 R47 2.69589 0.00003 -0.00001 0.00005 0.00004 2.69593 R48 2.87259 -0.00001 0.00002 -0.00002 -0.00001 2.87258 R49 2.92229 0.00002 -0.00001 0.00001 0.00000 2.92230 R50 2.06649 -0.00001 0.00001 -0.00001 0.00000 2.06649 R51 2.68610 -0.00001 0.00000 -0.00002 -0.00002 2.68608 R52 2.66097 0.00001 0.00001 0.00004 0.00006 2.66103 R53 2.88986 -0.00003 -0.00001 -0.00001 -0.00002 2.88984 R54 2.07741 -0.00001 0.00001 0.00000 0.00001 2.07742 R55 2.67916 0.00000 0.00000 -0.00002 -0.00001 2.67914 R56 2.96651 0.00002 0.00000 0.00011 0.00011 2.96662 R57 2.08246 0.00000 0.00000 -0.00001 -0.00001 2.08244 R58 2.65568 -0.00002 0.00001 -0.00006 -0.00005 2.65564 R59 2.05667 -0.00001 0.00001 -0.00001 0.00000 2.05667 R60 2.71726 -0.00001 0.00004 0.00005 0.00009 2.71735 R61 1.84099 0.00000 0.00000 0.00000 0.00001 1.84099 R62 1.84812 -0.00001 0.00000 -0.00004 -0.00004 1.84808 R63 2.52218 -0.00003 0.00000 -0.00003 -0.00003 2.52215 R64 2.29859 -0.00005 0.00001 0.00000 0.00001 2.29860 R65 2.72898 0.00000 0.00001 0.00001 0.00002 2.72900 R66 2.05842 -0.00001 0.00001 -0.00001 0.00000 2.05842 R67 2.06403 -0.00001 0.00001 -0.00001 0.00000 2.06403 R68 2.06380 -0.00001 0.00001 -0.00001 0.00000 2.06379 R69 2.94474 -0.00001 0.00001 -0.00005 -0.00004 2.94470 R70 2.06811 -0.00001 0.00001 0.00000 0.00001 2.06812 R71 2.66582 0.00003 -0.00002 0.00005 0.00003 2.66585 R72 2.89978 -0.00002 0.00002 -0.00003 0.00000 2.89977 R73 2.93708 0.00000 0.00000 -0.00003 -0.00003 2.93705 R74 2.06464 -0.00001 0.00001 0.00000 0.00000 2.06464 R75 2.73553 0.00003 -0.00001 0.00006 0.00005 2.73558 R76 2.60096 -0.00002 0.00000 -0.00002 -0.00002 2.60095 R77 2.90299 0.00000 0.00001 0.00001 0.00002 2.90301 R78 2.07660 -0.00001 0.00001 -0.00001 0.00000 2.07659 R79 2.69308 0.00000 0.00000 -0.00001 -0.00001 2.69307 R80 2.89339 0.00001 0.00000 0.00001 0.00001 2.89340 R81 2.07167 -0.00002 0.00001 -0.00001 0.00001 2.07168 R82 2.67286 -0.00002 -0.00001 -0.00006 -0.00007 2.67279 R83 2.07267 -0.00001 0.00001 0.00000 0.00001 2.07268 R84 1.84237 0.00000 0.00000 0.00000 0.00000 1.84237 R85 1.83641 0.00001 -0.00001 0.00000 -0.00001 1.83639 R86 1.85010 0.00000 0.00000 0.00000 0.00000 1.85010 R87 2.54861 -0.00002 0.00002 0.00002 0.00004 2.54864 R88 2.28750 0.00000 0.00000 0.00000 0.00000 2.28750 R89 2.72064 0.00000 0.00000 -0.00001 -0.00001 2.72063 R90 2.06476 -0.00001 0.00001 -0.00001 0.00000 2.06476 R91 2.05979 -0.00001 0.00001 -0.00001 0.00000 2.05979 R92 2.06656 -0.00001 0.00001 -0.00001 0.00000 2.06656 A1 2.15323 0.00000 0.00000 0.00001 0.00001 2.15324 A2 2.13187 0.00000 0.00001 0.00000 0.00001 2.13188 A3 1.99798 0.00000 -0.00001 -0.00001 -0.00002 1.99796 A4 1.91910 0.00001 -0.00005 0.00002 -0.00003 1.91907 A5 1.89139 0.00000 0.00000 -0.00001 -0.00001 1.89138 A6 1.94335 -0.00002 0.00003 -0.00005 -0.00002 1.94333 A7 1.88484 -0.00001 -0.00001 0.00002 0.00001 1.88485 A8 1.96362 0.00000 0.00002 0.00004 0.00006 1.96368 A9 1.85830 0.00001 0.00001 -0.00002 -0.00001 1.85829 A10 1.87703 0.00000 -0.00001 -0.00001 -0.00002 1.87701 A11 1.89350 0.00000 0.00000 -0.00003 -0.00002 1.89348 A12 1.95728 0.00000 0.00000 0.00001 0.00001 1.95729 A13 1.91397 0.00000 -0.00001 0.00001 0.00000 1.91396 A14 1.95505 0.00000 0.00000 -0.00002 -0.00002 1.95503 A15 1.86623 0.00000 0.00001 0.00003 0.00005 1.86627 A16 1.93288 0.00000 0.00000 -0.00002 -0.00002 1.93286 A17 1.87205 0.00000 0.00002 -0.00002 0.00000 1.87204 A18 1.94524 0.00000 -0.00001 0.00000 0.00000 1.94523 A19 1.90620 0.00000 -0.00001 0.00002 0.00002 1.90622 A20 1.86924 0.00000 -0.00001 0.00000 -0.00001 1.86923 A21 1.93864 0.00000 0.00001 0.00002 0.00003 1.93866 A22 2.12678 0.00000 0.00000 0.00000 -0.00001 2.12678 A23 2.06612 0.00000 -0.00001 0.00000 0.00000 2.06612 A24 2.09015 0.00000 0.00001 0.00000 0.00001 2.09016 A25 2.00480 0.00000 -0.00001 -0.00001 -0.00002 2.00478 A26 2.04998 0.00001 -0.00001 0.00004 0.00003 2.05001 A27 1.87986 -0.00001 0.00001 -0.00001 0.00000 1.87986 A28 1.88188 0.00000 0.00001 0.00004 0.00004 1.88192 A29 1.94553 0.00000 -0.00001 0.00000 -0.00001 1.94552 A30 2.16251 0.00000 0.00001 0.00001 0.00002 2.16252 A31 2.17515 0.00000 0.00000 -0.00001 -0.00001 2.17514 A32 2.01628 0.00000 0.00000 0.00000 0.00000 2.01629 A33 1.92538 0.00000 0.00000 0.00001 0.00000 1.92539 A34 1.92440 0.00000 0.00000 -0.00001 -0.00001 1.92439 A35 1.83710 0.00000 -0.00001 -0.00001 -0.00002 1.83708 A36 1.90542 0.00000 0.00001 0.00000 0.00001 1.90543 A37 1.93613 0.00000 0.00001 0.00001 0.00001 1.93615 A38 1.93487 0.00000 0.00000 0.00000 0.00000 1.93487 A39 1.88475 0.00000 0.00004 -0.00005 0.00000 1.88475 A40 1.96746 -0.00001 -0.00001 0.00003 0.00002 1.96748 A41 1.93056 -0.00001 0.00002 0.00008 0.00011 1.93067 A42 1.83622 -0.00001 0.00001 -0.00008 -0.00007 1.83615 A43 1.85847 0.00000 -0.00001 -0.00002 -0.00003 1.85844 A44 1.97813 0.00003 -0.00006 0.00001 -0.00004 1.97808 A45 1.89209 0.00000 -0.00001 -0.00008 -0.00009 1.89200 A46 1.92749 -0.00001 -0.00001 0.00001 0.00000 1.92750 A47 1.95581 -0.00002 0.00007 0.00020 0.00026 1.95608 A48 1.90266 0.00000 0.00001 0.00001 0.00002 1.90268 A49 1.85394 0.00001 -0.00006 -0.00008 -0.00014 1.85379 A50 1.92940 0.00001 0.00000 -0.00007 -0.00006 1.92933 A51 1.92911 0.00001 -0.00002 0.00006 0.00004 1.92916 A52 1.87277 0.00000 -0.00002 -0.00005 -0.00007 1.87270 A53 1.97522 0.00001 0.00000 0.00005 0.00006 1.97528 A54 1.90278 0.00000 0.00000 -0.00007 -0.00007 1.90271 A55 1.94372 -0.00002 0.00001 -0.00001 0.00000 1.94371 A56 1.83531 0.00000 0.00003 0.00001 0.00004 1.83534 A57 1.90680 0.00000 -0.00003 0.00000 -0.00003 1.90677 A58 1.86894 0.00000 0.00002 0.00004 0.00007 1.86900 A59 1.98917 -0.00001 -0.00002 -0.00001 -0.00003 1.98914 A60 1.84995 0.00000 -0.00004 0.00000 -0.00003 1.84992 A61 2.00147 0.00001 0.00003 0.00005 0.00007 2.00154 A62 1.83598 -0.00001 0.00004 -0.00009 -0.00005 1.83593 A63 1.89032 -0.00001 -0.00001 0.00002 0.00001 1.89033 A64 1.92566 0.00001 0.00002 0.00003 0.00005 1.92570 A65 1.91321 0.00000 -0.00001 -0.00003 -0.00004 1.91317 A66 1.89488 0.00000 -0.00002 -0.00003 -0.00006 1.89482 A67 1.91032 0.00000 0.00001 -0.00002 -0.00001 1.91031 A68 1.92889 0.00000 0.00001 0.00004 0.00005 1.92894 A69 1.99517 0.00001 -0.00003 0.00012 0.00009 1.99527 A70 2.12453 0.00002 -0.00007 0.00000 -0.00007 2.12445 A71 1.90402 0.00001 -0.00002 0.00012 0.00010 1.90412 A72 1.91033 0.00000 0.00000 -0.00003 -0.00002 1.91031 A73 2.04392 0.00000 -0.00002 -0.00005 -0.00006 2.04385 A74 2.09336 0.00000 0.00000 0.00003 0.00003 2.09339 A75 2.14551 -0.00001 0.00002 0.00002 0.00004 2.14555 A76 1.96622 -0.00001 0.00000 -0.00002 -0.00002 1.96621 A77 1.87531 0.00000 0.00000 0.00001 0.00000 1.87532 A78 1.93493 0.00000 -0.00002 -0.00004 -0.00006 1.93487 A79 1.95698 0.00002 0.00001 -0.00002 0.00000 1.95698 A80 1.91476 0.00000 0.00000 0.00006 0.00006 1.91482 A81 1.85789 0.00000 -0.00001 0.00003 0.00002 1.85791 A82 1.92154 -0.00002 0.00002 -0.00003 -0.00002 1.92152 A83 1.93477 0.00001 0.00001 0.00008 0.00009 1.93486 A84 1.97557 -0.00001 -0.00002 -0.00006 -0.00008 1.97548 A85 1.84818 0.00001 0.00000 0.00002 0.00001 1.84820 A86 1.83030 0.00000 -0.00001 -0.00006 -0.00007 1.83023 A87 1.93383 -0.00001 -0.00002 0.00001 -0.00001 1.93382 A88 1.94327 0.00000 0.00004 0.00001 0.00005 1.94332 A89 1.91772 0.00001 -0.00003 0.00007 0.00004 1.91776 A90 1.87277 0.00000 0.00003 0.00003 0.00006 1.87283 A91 1.95992 0.00001 0.00001 0.00002 0.00002 1.95994 A92 1.88971 0.00000 0.00000 -0.00002 -0.00002 1.88968 A93 1.88437 -0.00001 -0.00002 -0.00005 -0.00008 1.88429 A94 1.93841 0.00000 0.00003 -0.00005 -0.00003 1.93839 A95 1.93263 0.00001 -0.00003 0.00006 0.00002 1.93265 A96 1.88118 0.00000 0.00000 -0.00002 -0.00002 1.88116 A97 1.84713 -0.00002 0.00002 -0.00001 0.00001 1.84714 A98 1.88729 -0.00001 0.00000 -0.00006 -0.00005 1.88723 A99 1.96926 0.00000 -0.00002 0.00005 0.00004 1.96929 A100 1.94475 0.00001 0.00003 -0.00002 0.00000 1.94476 A101 1.89077 0.00000 0.00003 -0.00013 -0.00010 1.89067 A102 1.92326 0.00001 -0.00003 0.00022 0.00019 1.92345 A103 1.92520 -0.00001 -0.00002 -0.00002 -0.00004 1.92516 A104 1.92147 -0.00002 -0.00001 -0.00008 -0.00009 1.92138 A105 1.88374 0.00001 0.00003 0.00000 0.00003 1.88378 A106 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A107 1.99021 0.00000 0.00000 -0.00003 -0.00002 1.99019 A108 2.07029 0.00001 -0.00002 0.00001 -0.00002 2.07027 A109 1.87082 -0.00001 0.00004 -0.00007 -0.00003 1.87079 A110 1.85090 -0.00001 0.00002 -0.00017 -0.00015 1.85075 A111 1.97485 0.00000 0.00002 0.00002 0.00003 1.97488 A112 2.14869 0.00001 -0.00001 -0.00004 -0.00006 2.14863 A113 2.15780 -0.00001 0.00000 0.00003 0.00002 2.15783 A114 2.02306 -0.00002 0.00002 -0.00004 -0.00002 2.02305 A115 1.83461 0.00000 -0.00001 -0.00001 -0.00002 1.83459 A116 1.92375 -0.00001 0.00000 -0.00002 -0.00001 1.92373 A117 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A118 1.93803 0.00000 0.00001 0.00001 0.00002 1.93805 A119 1.93549 0.00000 0.00001 0.00001 0.00002 1.93551 A120 1.90976 0.00001 -0.00001 0.00001 0.00000 1.90977 A121 1.88289 0.00000 -0.00001 0.00002 0.00002 1.88291 A122 1.97830 0.00000 0.00000 -0.00002 -0.00002 1.97828 A123 1.90889 0.00000 0.00002 0.00005 0.00006 1.90895 A124 1.84533 0.00000 0.00002 0.00005 0.00007 1.84539 A125 1.88430 0.00000 -0.00003 0.00000 -0.00003 1.88427 A126 1.95933 0.00000 0.00001 -0.00010 -0.00009 1.95923 A127 1.93398 0.00001 -0.00002 0.00002 0.00000 1.93398 A128 1.90832 -0.00001 -0.00001 -0.00004 -0.00005 1.90827 A129 1.95664 0.00000 0.00002 0.00001 0.00003 1.95667 A130 1.88761 0.00000 0.00002 -0.00003 -0.00002 1.88760 A131 1.88508 0.00000 0.00000 0.00000 0.00000 1.88508 A132 1.89042 0.00001 0.00000 0.00004 0.00004 1.89046 A133 1.94174 0.00001 -0.00001 -0.00001 -0.00001 1.94172 A134 1.89879 -0.00001 0.00001 0.00000 0.00000 1.89879 A135 1.89152 0.00001 -0.00001 -0.00002 -0.00003 1.89150 A136 1.90705 0.00000 0.00000 0.00003 0.00003 1.90708 A137 1.91040 -0.00001 0.00002 -0.00003 -0.00001 1.91039 A138 1.91417 0.00000 -0.00001 0.00002 0.00002 1.91419 A139 1.92259 0.00001 0.00000 0.00004 0.00004 1.92263 A140 1.86194 0.00000 -0.00001 -0.00003 -0.00004 1.86190 A141 1.94849 0.00001 0.00000 0.00009 0.00009 1.94859 A142 1.85567 0.00000 -0.00002 -0.00004 -0.00006 1.85561 A143 2.02417 -0.00001 0.00001 -0.00006 -0.00005 2.02413 A144 1.83947 0.00000 0.00002 -0.00001 0.00001 1.83947 A145 1.87370 0.00000 -0.00001 -0.00005 -0.00006 1.87364 A146 1.96783 0.00000 0.00004 0.00006 0.00010 1.96793 A147 1.89945 0.00000 -0.00002 -0.00001 -0.00003 1.89942 A148 1.86883 0.00000 0.00000 0.00003 0.00003 1.86885 A149 1.92179 0.00000 0.00000 0.00001 0.00000 1.92180 A150 1.93115 0.00000 0.00000 -0.00004 -0.00003 1.93112 A151 2.01447 0.00000 -0.00004 -0.00006 -0.00010 2.01437 A152 1.85785 0.00001 -0.00002 0.00001 -0.00001 1.85784 A153 1.85451 -0.00001 0.00002 0.00000 0.00002 1.85453 A154 1.88749 0.00000 0.00000 -0.00001 -0.00002 1.88748 A155 1.91824 0.00001 -0.00002 -0.00001 -0.00003 1.91821 A156 2.19674 -0.00002 0.00003 -0.00002 0.00001 2.19675 A157 2.16781 0.00001 -0.00001 0.00002 0.00001 2.16782 A158 2.01582 -0.00001 0.00000 -0.00002 -0.00002 2.01579 A159 1.92642 0.00000 0.00000 0.00001 0.00001 1.92643 A160 1.84240 0.00000 -0.00001 0.00000 -0.00001 1.84239 A161 1.92796 0.00000 0.00000 -0.00001 -0.00001 1.92795 A162 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A163 1.90281 0.00000 0.00001 0.00000 0.00001 1.90282 A164 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 D1 -0.01382 0.00000 0.00009 0.00005 0.00014 -0.01368 D2 3.11068 0.00000 0.00002 0.00000 0.00002 3.11071 D3 3.11096 0.00000 0.00009 0.00010 0.00019 3.11116 D4 -0.04771 0.00000 0.00003 0.00005 0.00008 -0.04764 D5 -0.34576 0.00000 -0.00006 -0.00001 -0.00008 -0.34584 D6 2.81146 0.00000 -0.00007 -0.00006 -0.00012 2.81134 D7 3.11189 0.00002 0.00007 0.00068 0.00076 3.11265 D8 -0.02910 -0.00002 -0.00005 -0.00062 -0.00067 -0.02977 D9 -0.04512 0.00002 0.00008 0.00073 0.00081 -0.04431 D10 3.09707 -0.00002 -0.00005 -0.00057 -0.00062 3.09645 D11 0.92162 0.00000 -0.00005 -0.00002 -0.00007 0.92155 D12 -1.14736 0.00000 -0.00003 -0.00001 -0.00004 -1.14740 D13 3.07854 0.00000 -0.00005 -0.00004 -0.00010 3.07844 D14 -1.13491 0.00000 -0.00001 -0.00005 -0.00006 -1.13496 D15 3.07930 0.00000 0.00000 -0.00004 -0.00003 3.07927 D16 1.02201 0.00000 -0.00002 -0.00007 -0.00008 1.02193 D17 3.11010 0.00000 -0.00004 0.00001 -0.00003 3.11007 D18 1.04112 0.00000 -0.00003 0.00002 0.00000 1.04111 D19 -1.01617 0.00000 -0.00005 -0.00001 -0.00006 -1.01623 D20 0.92390 0.00000 0.00003 0.00001 0.00004 0.92393 D21 -1.15437 -0.00001 0.00009 -0.00002 0.00007 -1.15430 D22 3.01614 -0.00001 0.00007 -0.00007 0.00000 3.01615 D23 -2.78164 0.00000 -0.00003 -0.00002 -0.00005 -2.78170 D24 -0.61817 0.00000 -0.00006 0.00000 -0.00007 -0.61823 D25 1.44329 0.00000 -0.00006 0.00003 -0.00003 1.44326 D26 0.78003 0.00000 0.00003 0.00007 0.00010 0.78013 D27 2.85864 0.00000 0.00003 0.00007 0.00010 2.85874 D28 -1.29905 0.00000 0.00004 0.00008 0.00013 -1.29892 D29 2.83580 0.00000 0.00002 0.00004 0.00006 2.83585 D30 -1.36878 0.00000 0.00002 0.00004 0.00006 -1.36872 D31 0.75672 0.00000 0.00004 0.00005 0.00009 0.75680 D32 -1.37825 0.00000 0.00003 0.00007 0.00010 -1.37814 D33 0.70036 0.00000 0.00003 0.00008 0.00011 0.70047 D34 2.82586 0.00000 0.00005 0.00009 0.00014 2.82599 D35 -0.74078 0.00000 0.00007 0.00002 0.00009 -0.74069 D36 1.37176 0.00000 0.00006 0.00000 0.00006 1.37182 D37 -2.81422 0.00000 0.00006 0.00002 0.00008 -2.81414 D38 -0.23176 0.00000 -0.00007 -0.00007 -0.00014 -0.23190 D39 2.92715 0.00000 0.00000 -0.00002 -0.00002 2.92713 D40 -2.28963 0.00000 -0.00008 -0.00005 -0.00013 -2.28976 D41 0.86928 0.00000 -0.00001 0.00000 -0.00001 0.86926 D42 1.89261 0.00000 -0.00009 -0.00008 -0.00017 1.89244 D43 -1.23167 0.00000 -0.00002 -0.00003 -0.00005 -1.23172 D44 -1.22530 0.00000 -0.00003 -0.00013 -0.00016 -1.22546 D45 2.94131 0.00000 -0.00002 -0.00010 -0.00012 2.94118 D46 0.86116 0.00000 -0.00002 -0.00013 -0.00015 0.86101 D47 2.38704 -0.00001 0.00022 0.00020 0.00042 2.38746 D48 -1.82435 -0.00001 0.00019 0.00019 0.00038 -1.82397 D49 0.30375 -0.00001 0.00022 0.00023 0.00045 0.30420 D50 -3.13193 -0.00002 -0.00003 -0.00060 -0.00063 -3.13256 D51 0.00906 0.00002 0.00010 0.00072 0.00081 0.00987 D52 -1.06539 0.00000 -0.00001 -0.00006 -0.00007 -1.06546 D53 1.04054 0.00000 0.00000 -0.00006 -0.00006 1.04048 D54 3.12816 0.00000 -0.00001 -0.00007 -0.00008 3.12808 D55 -2.75956 0.00000 -0.00002 0.00003 0.00001 -2.75955 D56 1.43242 -0.00001 -0.00002 0.00000 -0.00002 1.43241 D57 -0.67446 -0.00001 -0.00003 -0.00001 -0.00004 -0.67449 D58 1.50277 0.00001 -0.00005 0.00013 0.00008 1.50285 D59 -0.58843 0.00000 -0.00006 0.00011 0.00005 -0.58838 D60 -2.69531 0.00001 -0.00006 0.00010 0.00004 -2.69528 D61 -0.73224 -0.00001 0.00001 0.00002 0.00003 -0.73220 D62 -2.82343 -0.00002 0.00001 0.00000 0.00000 -2.82343 D63 1.35287 -0.00002 0.00000 -0.00002 -0.00001 1.35286 D64 -0.54121 0.00000 0.00001 -0.00004 -0.00004 -0.54125 D65 -2.59094 0.00001 -0.00005 0.00004 0.00000 -2.59095 D66 1.66862 0.00000 -0.00002 0.00011 0.00009 1.66872 D67 2.33284 0.00000 -0.00010 0.00032 0.00022 2.33306 D68 -0.83810 0.00001 0.00001 0.00045 0.00046 -0.83764 D69 -1.90675 0.00000 -0.00004 0.00029 0.00025 -1.90650 D70 1.20550 0.00000 0.00007 0.00042 0.00049 1.20599 D71 0.10367 0.00000 -0.00006 0.00019 0.00013 0.10379 D72 -3.06727 0.00000 0.00005 0.00032 0.00037 -3.06690 D73 1.55083 0.00000 -0.00001 0.00042 0.00041 1.55123 D74 -0.52196 0.00000 0.00001 0.00050 0.00051 -0.52145 D75 -2.53856 -0.00001 -0.00001 0.00049 0.00048 -2.53809 D76 -0.53259 0.00000 -0.00001 0.00045 0.00043 -0.53216 D77 -2.60538 0.00000 0.00001 0.00052 0.00054 -2.60484 D78 1.66120 0.00000 -0.00001 0.00052 0.00051 1.66171 D79 -2.69191 0.00001 -0.00006 0.00038 0.00033 -2.69159 D80 1.51848 0.00000 -0.00003 0.00046 0.00043 1.51891 D81 -0.49812 0.00000 -0.00006 0.00046 0.00040 -0.49772 D82 1.15041 0.00000 0.00003 -0.00028 -0.00025 1.15016 D83 -0.92660 0.00000 0.00005 -0.00020 -0.00015 -0.92675 D84 -2.95827 -0.00003 0.00011 -0.00007 0.00005 -2.95822 D85 1.85182 -0.00001 -0.00026 -0.00115 -0.00141 1.85041 D86 -2.36813 -0.00001 -0.00028 -0.00118 -0.00146 -2.36959 D87 -0.30643 0.00000 -0.00030 -0.00125 -0.00155 -0.30799 D88 -0.54416 0.00000 -0.00004 -0.00034 -0.00038 -0.54455 D89 1.45200 0.00001 -0.00009 -0.00031 -0.00040 1.45160 D90 -2.80846 -0.00001 -0.00004 -0.00039 -0.00043 -2.80889 D91 1.51029 0.00001 -0.00008 -0.00040 -0.00048 1.50981 D92 -2.77673 0.00001 -0.00012 -0.00038 -0.00050 -2.77723 D93 -0.75401 -0.00001 -0.00007 -0.00046 -0.00053 -0.75454 D94 -2.75559 0.00000 -0.00004 -0.00044 -0.00048 -2.75607 D95 -0.75942 0.00000 -0.00008 -0.00042 -0.00050 -0.75992 D96 1.26330 -0.00001 -0.00003 -0.00050 -0.00054 1.26276 D97 -1.52612 -0.00001 -0.00037 -0.00110 -0.00147 -1.52759 D98 0.65983 0.00000 -0.00038 -0.00099 -0.00138 0.65845 D99 2.71828 -0.00001 -0.00037 -0.00107 -0.00144 2.71684 D100 -0.94273 0.00000 0.00009 0.00005 0.00014 -0.94259 D101 1.12628 0.00000 0.00008 0.00006 0.00014 1.12642 D102 -3.06154 -0.00001 0.00008 0.00004 0.00012 -3.06142 D103 -2.95114 0.00000 0.00010 -0.00001 0.00009 -2.95105 D104 -0.88213 0.00000 0.00009 0.00001 0.00010 -0.88204 D105 1.21323 -0.00001 0.00009 -0.00001 0.00008 1.21331 D106 1.31483 0.00000 0.00006 0.00008 0.00013 1.31496 D107 -2.89935 0.00000 0.00005 0.00009 0.00014 -2.89921 D108 -0.80398 0.00000 0.00005 0.00007 0.00012 -0.80386 D109 1.34160 0.00000 -0.00021 -0.00054 -0.00076 1.34085 D110 -0.87441 -0.00001 -0.00018 -0.00058 -0.00076 -0.87517 D111 -2.89969 -0.00001 -0.00017 -0.00055 -0.00072 -2.90041 D112 2.25142 0.00003 0.00017 0.00040 0.00058 2.25200 D113 -1.92870 0.00002 0.00016 0.00036 0.00052 -1.92818 D114 0.19311 0.00002 0.00013 0.00050 0.00062 0.19374 D115 -0.01974 0.00000 0.00008 0.00017 0.00025 -0.01949 D116 -3.13104 0.00000 -0.00004 0.00003 0.00000 -3.13104 D117 -2.76417 0.00000 0.00010 0.00023 0.00033 -2.76385 D118 1.41484 0.00000 0.00012 0.00009 0.00021 1.41504 D119 -0.67960 0.00000 0.00011 0.00014 0.00024 -0.67936 D120 1.42684 0.00000 0.00011 0.00018 0.00029 1.42713 D121 -0.67734 -0.00001 0.00013 0.00004 0.00017 -0.67717 D122 -2.77177 0.00000 0.00011 0.00009 0.00020 -2.77157 D123 -0.72861 0.00001 0.00009 0.00026 0.00035 -0.72825 D124 -2.83278 0.00000 0.00011 0.00012 0.00023 -2.83255 D125 1.35597 0.00001 0.00010 0.00017 0.00026 1.35623 D126 1.18308 0.00001 0.00002 0.00030 0.00032 1.18339 D127 -0.88536 0.00001 0.00003 0.00028 0.00031 -0.88505 D128 -2.92443 0.00003 0.00003 0.00023 0.00026 -2.92417 D129 2.45127 -0.00001 -0.00018 -0.00041 -0.00059 2.45068 D130 -0.75341 0.00000 -0.00021 -0.00040 -0.00061 -0.75402 D131 -1.78589 0.00000 -0.00019 -0.00039 -0.00058 -1.78647 D132 1.29261 0.00001 -0.00022 -0.00038 -0.00060 1.29201 D133 0.28833 -0.00001 -0.00018 -0.00033 -0.00051 0.28783 D134 -2.91635 -0.00001 -0.00021 -0.00031 -0.00053 -2.91688 D135 1.44572 0.00000 -0.00002 0.00034 0.00031 1.44604 D136 -0.60511 0.00000 -0.00002 0.00030 0.00028 -0.60483 D137 -2.73989 -0.00001 -0.00007 0.00033 0.00026 -2.73963 D138 -0.60525 0.00000 0.00000 0.00039 0.00039 -0.60486 D139 -2.65608 0.00000 0.00000 0.00036 0.00036 -2.65572 D140 1.49232 0.00000 -0.00005 0.00039 0.00034 1.49266 D141 -2.73893 0.00000 -0.00004 0.00041 0.00037 -2.73857 D142 1.49342 0.00000 -0.00003 0.00037 0.00034 1.49376 D143 -0.64137 -0.00001 -0.00009 0.00040 0.00031 -0.64105 D144 -0.48590 0.00000 -0.00008 -0.00046 -0.00055 -0.48645 D145 -2.59706 -0.00001 -0.00008 -0.00049 -0.00057 -2.59763 D146 1.59382 0.00001 -0.00007 -0.00048 -0.00055 1.59327 D147 -2.68159 0.00000 -0.00004 0.00005 0.00001 -2.68158 D148 -0.58245 0.00001 -0.00004 0.00017 0.00012 -0.58233 D149 1.44742 0.00000 -0.00004 0.00011 0.00007 1.44749 D150 1.02387 0.00001 0.00014 -0.00009 0.00004 1.02391 D151 3.08496 0.00000 0.00012 -0.00014 -0.00002 3.08494 D152 -1.11566 0.00000 0.00016 -0.00018 -0.00002 -1.11568 D153 3.06413 0.00001 0.00015 -0.00002 0.00013 3.06425 D154 -1.15797 0.00000 0.00013 -0.00007 0.00006 -1.15791 D155 0.92460 0.00000 0.00017 -0.00011 0.00006 0.92466 D156 -1.11895 0.00000 0.00017 -0.00013 0.00004 -1.11891 D157 0.94214 0.00000 0.00015 -0.00017 -0.00002 0.94212 D158 3.02472 0.00000 0.00019 -0.00022 -0.00003 3.02469 D159 0.85172 -0.00001 -0.00015 -0.00083 -0.00098 0.85075 D160 2.96852 -0.00001 -0.00020 -0.00076 -0.00096 2.96756 D161 -1.24539 -0.00002 -0.00020 -0.00084 -0.00105 -1.24644 D162 -2.46205 0.00000 -0.00020 0.00002 -0.00018 -2.46223 D163 -0.37754 0.00000 -0.00018 -0.00006 -0.00024 -0.37779 D164 1.69553 0.00000 -0.00015 -0.00011 -0.00026 1.69527 D165 1.76377 0.00000 -0.00018 0.00004 -0.00014 1.76363 D166 -2.43491 0.00000 -0.00016 -0.00004 -0.00020 -2.43511 D167 -0.36184 0.00000 -0.00013 -0.00009 -0.00022 -0.36205 D168 -0.39532 -0.00001 -0.00020 0.00007 -0.00013 -0.39544 D169 1.68919 -0.00001 -0.00019 0.00000 -0.00019 1.68900 D170 -2.52092 0.00000 -0.00016 -0.00005 -0.00021 -2.52113 D171 3.09835 0.00001 0.00018 0.00120 0.00138 3.09973 D172 0.98232 0.00000 0.00022 0.00111 0.00133 0.98365 D173 -1.14467 0.00000 0.00020 0.00117 0.00137 -1.14330 D174 2.74534 0.00000 0.00019 0.00029 0.00049 2.74583 D175 -1.48383 0.00000 0.00021 0.00033 0.00054 -1.48330 D176 0.66569 0.00000 0.00022 0.00032 0.00054 0.66622 D177 3.10879 0.00000 0.00000 -0.00003 -0.00003 3.10877 D178 0.03067 -0.00001 0.00004 -0.00004 0.00000 0.03067 D179 3.13726 0.00000 0.00006 -0.00010 -0.00004 3.13722 D180 -1.05634 0.00000 0.00006 -0.00009 -0.00003 -1.05637 D181 1.05195 0.00000 0.00005 -0.00010 -0.00004 1.05190 D182 -2.56229 0.00000 -0.00001 0.00019 0.00018 -2.56212 D183 1.60347 0.00000 -0.00005 0.00013 0.00008 1.60355 D184 -0.49704 0.00000 -0.00005 0.00015 0.00010 -0.49694 D185 1.68385 0.00001 -0.00003 0.00012 0.00010 1.68394 D186 -0.43358 0.00001 -0.00006 0.00007 0.00000 -0.43357 D187 -2.53409 0.00001 -0.00006 0.00009 0.00002 -2.53407 D188 -0.51695 0.00000 -0.00005 0.00023 0.00018 -0.51677 D189 -2.63437 0.00000 -0.00008 0.00017 0.00009 -2.63429 D190 1.54830 0.00000 -0.00008 0.00019 0.00011 1.54841 D191 -0.68453 0.00000 0.00002 -0.00009 -0.00007 -0.68460 D192 -2.74352 0.00000 0.00002 -0.00014 -0.00012 -2.74364 D193 1.48920 0.00000 0.00005 -0.00012 -0.00007 1.48913 D194 -1.41068 -0.00001 0.00015 -0.00031 -0.00015 -1.41083 D195 1.70150 0.00000 0.00003 -0.00044 -0.00041 1.70109 D196 0.63378 0.00000 0.00013 -0.00025 -0.00012 0.63366 D197 -2.53724 0.00000 0.00001 -0.00038 -0.00037 -2.53761 D198 2.66089 0.00000 0.00014 -0.00025 -0.00011 2.66078 D199 -0.51012 0.00000 0.00002 -0.00038 -0.00036 -0.51048 D200 1.71686 0.00000 -0.00017 -0.00023 -0.00040 1.71646 D201 -0.38485 0.00000 -0.00016 -0.00026 -0.00043 -0.38528 D202 -2.46518 -0.00001 -0.00015 -0.00028 -0.00043 -2.46562 D203 -0.36212 0.00000 -0.00016 -0.00018 -0.00035 -0.36247 D204 -2.46383 0.00000 -0.00016 -0.00022 -0.00038 -2.46420 D205 1.73902 0.00000 -0.00015 -0.00023 -0.00038 1.73864 D206 -2.45881 0.00000 -0.00017 -0.00021 -0.00038 -2.45919 D207 1.72267 0.00000 -0.00017 -0.00024 -0.00041 1.72226 D208 -0.35766 0.00000 -0.00016 -0.00026 -0.00042 -0.35808 D209 1.12249 0.00000 0.00010 0.00017 0.00027 1.12276 D210 -0.98498 -0.00001 0.00013 0.00018 0.00031 -0.98467 D211 -3.02388 -0.00001 0.00012 0.00017 0.00029 -3.02358 D212 0.58804 -0.00001 0.00010 0.00012 0.00022 0.58826 D213 2.72362 0.00000 0.00009 0.00015 0.00024 2.72385 D214 -1.51904 0.00000 0.00011 0.00014 0.00024 -1.51880 D215 -0.69895 0.00000 0.00012 0.00015 0.00027 -0.69868 D216 1.30807 0.00000 0.00008 0.00011 0.00019 1.30826 D217 -2.97417 0.00001 0.00010 0.00013 0.00022 -2.97394 D218 1.39787 0.00000 0.00012 0.00016 0.00028 1.39815 D219 -2.87829 0.00000 0.00008 0.00012 0.00020 -2.87809 D220 -0.87734 0.00000 0.00010 0.00014 0.00024 -0.87711 D221 -2.78892 -0.00001 0.00012 0.00019 0.00032 -2.78860 D222 -0.78190 0.00000 0.00009 0.00015 0.00024 -0.78166 D223 1.21905 0.00000 0.00011 0.00017 0.00027 1.21932 D224 -2.82687 0.00001 -0.00019 0.00011 -0.00008 -2.82696 D225 -0.70634 0.00001 -0.00019 0.00007 -0.00012 -0.70646 D226 1.38569 0.00001 -0.00018 0.00011 -0.00008 1.38562 D227 -0.94187 0.00000 -0.00001 -0.00006 -0.00007 -0.94194 D228 1.11501 0.00000 0.00000 -0.00007 -0.00007 1.11494 D229 -3.07363 0.00000 -0.00001 -0.00006 -0.00007 -3.07371 D230 -2.95285 0.00000 0.00002 -0.00002 -0.00001 -2.95285 D231 -0.89597 0.00000 0.00003 -0.00004 -0.00001 -0.89598 D232 1.19857 0.00000 0.00002 -0.00003 -0.00001 1.19856 D233 1.29237 0.00001 0.00000 0.00006 0.00006 1.29243 D234 -2.93394 0.00001 0.00001 0.00005 0.00006 -2.93388 D235 -0.83940 0.00001 0.00000 0.00005 0.00006 -0.83934 D236 1.16426 0.00000 -0.00012 -0.00020 -0.00031 1.16394 D237 -1.05716 -0.00001 -0.00013 -0.00029 -0.00042 -1.05757 D238 -3.10415 0.00000 -0.00012 -0.00019 -0.00031 -3.10446 D239 3.09121 0.00000 -0.00004 -0.00015 -0.00019 3.09102 D240 -0.02155 -0.00001 0.00008 -0.00002 0.00006 -0.02149 D241 1.04199 0.00000 -0.00006 -0.00017 -0.00024 1.04175 D242 3.13160 0.00000 -0.00007 -0.00017 -0.00024 3.13137 D243 -1.06367 0.00000 -0.00007 -0.00017 -0.00025 -1.06392 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005862 0.001800 NO RMS Displacement 0.001389 0.001200 NO Predicted change in Energy=-1.673040D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 07:23:01 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.379717 -0.196633 -0.770939 2 6 0 5.555897 0.758932 0.435092 3 6 0 5.808224 2.065656 -0.310268 4 6 0 7.341185 2.262833 -0.400772 5 6 0 8.020582 0.981102 -0.796116 6 1 0 5.364907 2.884545 0.264966 7 1 0 7.527344 3.024392 -1.172609 8 1 0 9.061595 0.994662 -1.096452 9 1 0 6.098573 0.761080 1.389160 10 8 0 6.071286 -0.337226 -0.373094 11 8 0 4.206651 0.525366 0.595814 12 8 0 5.195544 2.079110 -1.585558 13 1 0 5.342701 1.209776 -1.993231 14 8 0 7.892244 2.660014 0.856604 15 1 0 7.601300 3.569741 1.034815 16 6 0 8.037130 -1.469327 -1.198900 17 8 0 7.212439 -2.523164 -1.052957 18 8 0 9.170638 -1.535299 -1.623758 19 6 0 7.763255 -3.798791 -1.429777 20 1 0 8.036836 -3.796356 -2.487935 21 1 0 8.649741 -4.020098 -0.830408 22 1 0 6.972135 -4.521810 -1.233934 23 6 0 2.599004 0.218195 2.372587 24 6 0 1.436474 -0.255752 0.322490 25 6 0 2.307124 -1.500451 -0.041003 26 6 0 3.393966 -1.735272 1.034730 27 6 0 3.810445 -0.385374 1.636748 28 1 0 2.543734 -0.240560 3.366636 29 1 0 2.792661 -1.289412 -0.998055 30 1 0 2.921903 -2.299946 1.853670 31 1 0 4.635806 -0.518404 2.342058 32 1 0 1.909108 0.634755 -0.107797 33 8 0 1.355223 -0.100298 1.742886 34 8 0 0.154736 -0.327924 -0.238242 35 8 0 1.536921 -2.676708 -0.265671 36 1 0 1.398275 -3.131777 0.580089 37 8 0 4.461374 -2.538418 0.601467 38 1 0 5.053945 -2.011988 0.031935 39 6 0 2.799207 1.728809 2.598914 40 8 0 1.775391 2.525941 2.307964 41 8 0 3.844703 2.138819 3.053118 42 6 0 -2.068574 0.449131 0.271227 43 6 0 -3.607471 -1.012612 -0.825248 44 6 0 -3.083330 -2.046298 0.198550 45 6 0 -1.554092 -2.046210 0.201181 46 6 0 -0.999032 -0.621385 0.556514 47 1 0 -2.758522 0.461239 1.125715 48 1 0 -3.427355 -3.036857 -0.131523 49 1 0 -1.218843 -2.749084 0.980884 50 1 0 -0.750667 -0.573178 1.615041 51 1 0 -3.618539 -1.434761 -1.833960 52 8 0 -2.786932 0.143926 -0.922957 53 8 0 -4.910917 -0.682414 -0.407039 54 8 0 -3.522829 -1.767672 1.517335 55 1 0 -4.483513 -1.611872 1.473753 56 8 0 -1.168436 -2.477911 -1.079359 57 1 0 -0.191249 -2.441779 -1.093794 58 6 0 -1.472080 1.844319 0.179771 59 8 0 -2.017908 2.586104 -0.786227 60 8 0 -0.632551 2.260124 0.955558 61 6 0 -1.524148 3.938535 -0.898610 62 1 0 -2.076600 4.374419 -1.730059 63 1 0 -1.711492 4.486997 0.027174 64 1 0 -0.451776 3.930279 -1.105149 65 6 0 -7.282029 -0.490695 -0.823582 66 6 0 -6.942227 1.439926 0.589131 67 6 0 -5.864351 2.060269 -0.343045 68 6 0 -5.749862 1.277579 -1.659945 69 6 0 -5.855052 -0.226054 -1.390945 70 1 0 -7.939515 -0.728991 -1.665390 71 1 0 -4.895414 2.042072 0.175010 72 1 0 -6.626175 1.544837 -2.262014 73 1 0 -5.705418 -0.795816 -2.316139 74 1 0 -6.480991 0.792946 1.339044 75 8 0 -7.853620 0.637871 -0.199308 76 8 0 -7.672608 2.402191 1.248648 77 1 0 -7.746444 3.159079 0.638583 78 8 0 -6.233838 3.408000 -0.622412 79 1 0 -5.728435 3.671035 -1.409643 80 8 0 -4.631550 1.694316 -2.419013 81 1 0 -3.820957 1.442720 -1.931014 82 6 0 -7.242076 -1.711048 0.105835 83 8 0 -7.279953 -2.844997 -0.623325 84 8 0 -7.156004 -1.680702 1.312880 85 1 0 0.999557 2.033469 1.957090 86 6 0 -7.182608 -4.068850 0.128623 87 1 0 -8.004555 -4.141724 0.844807 88 1 0 -7.240054 -4.870077 -0.608140 89 1 0 -6.233353 -4.110463 0.670008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1242446 0.0232881 0.0213900 Leave Link 202 at Thu Mar 27 07:23:01 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7761.5866043388 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 07:23:01 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 717 717 717 722 729 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 07:23:04 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 07:23:04 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= 0.000050 0.000079 0.000057 Rot= 1.000000 0.000021 0.000002 -0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 07:23:06 2014, MaxMem= 1048576000 cpu: 14.7 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.98177304637 DIIS: error= 3.62D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98177304637 IErMin= 1 ErrMin= 3.62D-05 ErrMax= 3.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-06 BMatP= 3.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.407 Goal= None Shift= 0.000 RMSDP=4.14D-06 MaxDP=2.55D-04 OVMax= 2.85D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.14D-06 CP: 1.00D+00 E= -2856.98178023365 Delta-E= -0.000007187280 Rises=F Damp=F DIIS: error= 4.20D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.98178023365 IErMin= 2 ErrMin= 4.20D-06 ErrMax= 4.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-08 BMatP= 3.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.574D-01 0.106D+01 Coeff: -0.574D-01 0.106D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=7.78D-07 MaxDP=4.49D-05 DE=-7.19D-06 OVMax= 5.55D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 7.22D-07 CP: 1.00D+00 1.07D+00 E= -2856.98178024259 Delta-E= -0.000000008944 Rises=F Damp=F DIIS: error= 6.73D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.98178024259 IErMin= 2 ErrMin= 4.20D-06 ErrMax= 6.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 7.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-01 0.625D+00 0.421D+00 Coeff: -0.464D-01 0.625D+00 0.421D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.34D-07 MaxDP=3.23D-05 DE=-8.94D-09 OVMax= 4.84D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.14D-07 CP: 1.00D+00 1.08D+00 4.82D-01 E= -2856.98178033022 Delta-E= -0.000000087628 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.98178033022 IErMin= 4 ErrMin= 2.32D-06 ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-09 BMatP= 7.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-01 0.213D+00 0.226D+00 0.579D+00 Coeff: -0.174D-01 0.213D+00 0.226D+00 0.579D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.24D-05 DE=-8.76D-08 OVMax= 1.89D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 9.04D-08 CP: 1.00D+00 1.09D+00 5.18D-01 7.06D-01 E= -2856.98178033413 Delta-E= -0.000000003913 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.98178033413 IErMin= 5 ErrMin= 1.21D-06 ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 7.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.574D-02 0.642D-01 0.990D-01 0.395D+00 0.448D+00 Coeff: -0.574D-02 0.642D-01 0.990D-01 0.395D+00 0.448D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.01D-08 MaxDP=5.12D-06 DE=-3.91D-09 OVMax= 7.61D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.64D-08 CP: 1.00D+00 1.09D+00 5.30D-01 7.82D-01 5.77D-01 E= -2856.98178033587 Delta-E= -0.000000001737 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.98178033587 IErMin= 6 ErrMin= 2.16D-07 ErrMax= 2.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-11 BMatP= 2.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-03 0.375D-02 0.195D-01 0.116D+00 0.204D+00 0.657D+00 Coeff: -0.586D-03 0.375D-02 0.195D-01 0.116D+00 0.204D+00 0.657D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=9.09D-07 DE=-1.74D-09 OVMax= 1.46D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 8.47D-09 CP: 1.00D+00 1.09D+00 5.33D-01 7.95D-01 6.16D-01 CP: 7.24D-01 E= -2856.98178033591 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 7.80D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.98178033591 IErMin= 7 ErrMin= 7.80D-08 ErrMax= 7.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 6.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-03-0.536D-02 0.397D-03 0.241D-01 0.694D-01 0.376D+00 Coeff-Com: 0.535D+00 Coeff: 0.302D-03-0.536D-02 0.397D-03 0.241D-01 0.694D-01 0.376D+00 Coeff: 0.535D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.80D-09 MaxDP=4.91D-07 DE=-3.82D-11 OVMax= 8.81D-07 SCF Done: E(RB3LYP) = -2856.98178034 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0086 KE= 2.832510138215D+03 PE=-2.221598106363D+04 EE= 8.764902540736D+03 Leave Link 502 at Thu Mar 27 07:25:17 2014, MaxMem= 1048576000 cpu: 1042.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 07:25:17 2014, MaxMem= 1048576000 cpu: 4.3 (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 Thu Mar 27 07:25:17 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 07:26:11 2014, MaxMem= 1048576000 cpu: 430.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.91022628D-01-1.19357973D+00-1.12491229D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001299 0.000005211 0.000020018 2 6 0.000003654 0.000010052 0.000001209 3 6 -0.000003561 0.000002152 -0.000019125 4 6 -0.000017758 -0.000006595 -0.000039497 5 6 0.000007982 -0.000007039 0.000010053 6 1 0.000001463 -0.000011604 -0.000011133 7 1 -0.000006764 -0.000001456 0.000005023 8 1 -0.000010194 0.000001485 0.000004157 9 1 -0.000011921 -0.000013416 -0.000004185 10 8 0.000016300 0.000011623 0.000013441 11 8 -0.000005851 -0.000002727 0.000004130 12 8 0.000002349 0.000006030 0.000015610 13 1 0.000003907 0.000000101 0.000002101 14 8 0.000013424 0.000005259 0.000024593 15 1 -0.000000360 0.000006730 -0.000002006 16 6 -0.000009913 0.000006270 -0.000098847 17 8 0.000017438 -0.000003298 0.000025188 18 8 -0.000011527 -0.000004445 0.000043594 19 6 -0.000003251 -0.000004145 0.000004093 20 1 -0.000001636 -0.000000967 0.000010924 21 1 -0.000007486 0.000000063 -0.000005884 22 1 0.000012453 0.000004725 -0.000001596 23 6 -0.000011951 0.000020631 0.000012074 24 6 0.000010142 -0.000008478 -0.000032706 25 6 -0.000011563 0.000040548 -0.000013405 26 6 -0.000012850 0.000000180 0.000018879 27 6 0.000010270 0.000020168 0.000014005 28 1 0.000002414 -0.000002202 -0.000019890 29 1 -0.000008113 -0.000009087 0.000017199 30 1 0.000008516 0.000000599 -0.000017892 31 1 -0.000011440 -0.000000014 -0.000004490 32 1 0.000004663 -0.000007985 0.000003327 33 8 -0.000006143 -0.000001800 0.000001637 34 8 0.000006769 0.000018541 0.000030245 35 8 -0.000008888 -0.000015988 -0.000001346 36 1 0.000006692 -0.000009805 0.000002606 37 8 0.000002390 -0.000010295 0.000008709 38 1 -0.000000969 -0.000002896 -0.000005471 39 6 0.000061792 -0.000002886 -0.000001945 40 8 -0.000018252 0.000010897 -0.000006460 41 8 -0.000049039 -0.000006811 -0.000008759 42 6 0.000034657 -0.000004423 0.000026808 43 6 -0.000006371 0.000000335 -0.000004497 44 6 0.000015818 -0.000010291 0.000009578 45 6 -0.000008485 -0.000014236 -0.000006143 46 6 0.000015313 -0.000021418 -0.000006100 47 1 -0.000001834 -0.000002756 -0.000014157 48 1 0.000010056 0.000007676 0.000003506 49 1 -0.000001099 0.000007433 0.000002477 50 1 -0.000004938 0.000005242 -0.000006571 51 1 -0.000003451 0.000009532 0.000011056 52 8 -0.000013746 -0.000011283 -0.000026064 53 8 -0.000007836 0.000023197 -0.000043865 54 8 -0.000004306 -0.000010514 0.000010280 55 1 0.000003782 0.000010501 0.000003066 56 8 -0.000010070 0.000008942 0.000004145 57 1 0.000004745 0.000002908 -0.000000368 58 6 0.000018092 0.000026522 0.000051516 59 8 -0.000001370 -0.000004436 -0.000002912 60 8 -0.000026143 -0.000010475 -0.000045901 61 6 0.000009397 -0.000000261 0.000003350 62 1 0.000008599 -0.000000224 0.000006203 63 1 -0.000004936 -0.000006088 -0.000011035 64 1 -0.000011346 -0.000000241 -0.000001616 65 6 -0.000003734 -0.000044923 0.000001427 66 6 0.000026161 0.000007468 0.000031567 67 6 -0.000007458 -0.000005020 0.000000584 68 6 -0.000007721 0.000025611 0.000008553 69 6 0.000008090 -0.000039978 0.000016409 70 1 0.000004355 0.000013639 0.000012511 71 1 -0.000016122 -0.000001755 0.000000312 72 1 0.000014805 -0.000004601 0.000006156 73 1 0.000000057 0.000010309 0.000008166 74 1 -0.000012550 0.000007304 -0.000010881 75 8 -0.000028158 0.000004436 0.000000316 76 8 0.000005537 -0.000006002 -0.000025977 77 1 0.000002633 0.000004513 0.000005626 78 8 0.000009929 0.000007297 0.000016581 79 1 -0.000004064 -0.000003773 -0.000024222 80 8 0.000001361 -0.000008277 -0.000005817 81 1 0.000000353 0.000000210 0.000003143 82 6 0.000052883 -0.000031673 -0.000041891 83 8 -0.000020002 0.000029142 0.000021594 84 8 -0.000021642 0.000009794 -0.000003998 85 1 0.000011546 -0.000006302 0.000011974 86 6 0.000001772 -0.000017459 0.000001407 87 1 0.000010450 -0.000000166 -0.000005431 88 1 0.000001390 0.000005447 0.000013162 89 1 -0.000008885 0.000001789 -0.000002200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098847 RMS 0.000016161 Leave Link 716 at Thu Mar 27 07:26:11 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 0.000050293 RMS 0.000009197 Search for a local minimum. Step number 31 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .91973D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -9.24D-08 DEPred=-1.67D-07 R= 5.52D-01 Trust test= 5.52D-01 RLast= 6.55D-03 DXMaxT set to 5.80D-01 ITU= 0 0 0 0 0 1 1 1 0 1 0 1 1 0 1 0 1 0 -1 1 ITU= 1 1 1 0 -1 1 0 0 -1 1 0 Eigenvalues --- 0.00051 0.00179 0.00279 0.00372 0.00466 Eigenvalues --- 0.00543 0.00598 0.00610 0.00632 0.00791 Eigenvalues --- 0.00852 0.00903 0.01057 0.01083 0.01109 Eigenvalues --- 0.01267 0.01283 0.01292 0.01326 0.01416 Eigenvalues --- 0.01432 0.01477 0.01502 0.01532 0.01553 Eigenvalues --- 0.01563 0.01631 0.01732 0.01859 0.01986 Eigenvalues --- 0.02043 0.02131 0.02158 0.02173 0.02234 Eigenvalues --- 0.02275 0.02543 0.03010 0.03089 0.03174 Eigenvalues --- 0.03425 0.03566 0.03689 0.03822 0.04137 Eigenvalues --- 0.04169 0.04288 0.04345 0.04469 0.04516 Eigenvalues --- 0.04544 0.04634 0.04696 0.04756 0.04784 Eigenvalues --- 0.04891 0.04941 0.04976 0.05026 0.05143 Eigenvalues --- 0.05299 0.05391 0.05414 0.05487 0.05563 Eigenvalues --- 0.05623 0.05640 0.05753 0.05787 0.05817 Eigenvalues --- 0.06010 0.06070 0.06078 0.06217 0.06398 Eigenvalues --- 0.06478 0.06600 0.06680 0.06748 0.06784 Eigenvalues --- 0.06887 0.07018 0.07048 0.07195 0.07307 Eigenvalues --- 0.07475 0.07607 0.07730 0.07865 0.07933 Eigenvalues --- 0.08072 0.08542 0.08660 0.09158 0.09507 Eigenvalues --- 0.09737 0.09895 0.10243 0.10261 0.10278 Eigenvalues --- 0.10484 0.10672 0.10705 0.10722 0.11538 Eigenvalues --- 0.11626 0.12025 0.12088 0.12773 0.13319 Eigenvalues --- 0.13553 0.14758 0.15863 0.15924 0.15960 Eigenvalues --- 0.15983 0.15992 0.15999 0.16000 0.16007 Eigenvalues --- 0.16013 0.16015 0.16027 0.16032 0.16046 Eigenvalues --- 0.16054 0.16090 0.16138 0.16180 0.16249 Eigenvalues --- 0.16544 0.16777 0.16839 0.17054 0.17176 Eigenvalues --- 0.17721 0.18016 0.18565 0.18758 0.19162 Eigenvalues --- 0.19447 0.19847 0.20135 0.20249 0.20372 Eigenvalues --- 0.20745 0.20951 0.21426 0.21750 0.22056 Eigenvalues --- 0.22836 0.23358 0.23543 0.23967 0.24789 Eigenvalues --- 0.24972 0.24997 0.25000 0.25015 0.25071 Eigenvalues --- 0.25137 0.25311 0.25387 0.25837 0.26143 Eigenvalues --- 0.26601 0.26828 0.27112 0.27312 0.27486 Eigenvalues --- 0.27585 0.27765 0.27887 0.28032 0.28325 Eigenvalues --- 0.28631 0.28944 0.29631 0.30051 0.30343 Eigenvalues --- 0.30506 0.30557 0.30567 0.30643 0.30655 Eigenvalues --- 0.30681 0.30732 0.30789 0.30852 0.30910 Eigenvalues --- 0.31020 0.31054 0.31143 0.31185 0.31226 Eigenvalues --- 0.31292 0.31573 0.31610 0.31764 0.31787 Eigenvalues --- 0.31792 0.31862 0.31917 0.31930 0.31936 Eigenvalues --- 0.31941 0.32052 0.32245 0.32300 0.33480 Eigenvalues --- 0.34641 0.35826 0.36734 0.37221 0.37511 Eigenvalues --- 0.38165 0.38288 0.38865 0.39640 0.40474 Eigenvalues --- 0.40833 0.40906 0.41048 0.41084 0.41488 Eigenvalues --- 0.42161 0.42392 0.42759 0.42870 0.43011 Eigenvalues --- 0.43616 0.44002 0.44238 0.44274 0.44572 Eigenvalues --- 0.45125 0.46597 0.47458 0.50906 0.51530 Eigenvalues --- 0.52276 0.52440 0.52856 0.53145 0.53274 Eigenvalues --- 0.53514 0.53556 0.53862 0.54090 0.54151 Eigenvalues --- 0.54175 0.54217 0.54715 0.56133 0.66531 Eigenvalues --- 0.68979 0.88560 0.89668 0.89993 0.91174 Eigenvalues --- 1.12178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-7.29814322D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.45D-07 SmlDif= 1.00D-05 RMS Error= 0.2215235661D-04 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.74622 0.40451 -0.14386 -0.05453 0.04767 Iteration 1 RMS(Cart)= 0.00069970 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 4.65D-03 DCOld= 1.00D+10 DXMaxT= 5.80D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53421 -0.00001 0.00000 -0.00001 -0.00001 2.53420 R2 2.59797 -0.00001 0.00000 0.00001 0.00000 2.59797 R3 2.82518 0.00001 0.00000 0.00000 0.00001 2.82519 R4 2.88253 0.00000 0.00000 -0.00002 -0.00002 2.88252 R5 2.07418 -0.00001 0.00000 -0.00001 -0.00001 2.07417 R6 2.75171 -0.00001 0.00000 -0.00001 -0.00001 2.75170 R7 2.60539 0.00000 0.00000 -0.00002 -0.00001 2.60537 R8 2.92574 -0.00001 0.00000 0.00000 0.00000 2.92574 R9 2.06837 -0.00002 0.00000 -0.00002 -0.00002 2.06835 R10 2.67376 -0.00002 0.00000 -0.00003 -0.00003 2.67373 R11 2.84133 0.00000 0.00000 0.00002 0.00001 2.84134 R12 2.07901 -0.00001 0.00000 -0.00001 -0.00001 2.07900 R13 2.70067 0.00003 0.00000 0.00000 0.00001 2.70067 R14 2.04762 -0.00001 0.00000 -0.00001 -0.00001 2.04761 R15 2.71882 -0.00001 0.00000 -0.00002 -0.00002 2.71880 R16 1.83566 0.00000 0.00000 0.00000 0.00000 1.83566 R17 1.83606 0.00001 0.00000 0.00000 0.00000 1.83606 R18 2.54376 0.00000 0.00000 0.00001 0.00000 2.54376 R19 2.29094 -0.00003 0.00000 -0.00001 -0.00001 2.29092 R20 2.72056 0.00000 0.00000 0.00001 0.00001 2.72057 R21 2.06539 -0.00001 0.00000 -0.00002 -0.00002 2.06537 R22 2.06498 -0.00001 0.00000 -0.00002 -0.00001 2.06496 R23 2.05883 -0.00001 0.00000 -0.00002 -0.00002 2.05881 R24 2.91125 -0.00001 0.00000 -0.00003 -0.00003 2.91122 R25 2.07151 -0.00002 0.00000 -0.00002 -0.00002 2.07149 R26 2.70234 -0.00002 0.00000 -0.00001 -0.00001 2.70234 R27 2.91120 -0.00001 0.00000 0.00002 0.00001 2.91121 R28 2.95150 -0.00002 -0.00002 0.00001 -0.00001 2.95150 R29 2.07141 -0.00001 0.00000 0.00000 0.00000 2.07141 R30 2.70455 0.00000 0.00000 -0.00003 -0.00002 2.70453 R31 2.64729 -0.00004 0.00000 -0.00006 -0.00005 2.64724 R32 2.92363 0.00001 0.00001 -0.00002 -0.00001 2.92362 R33 2.06684 -0.00002 0.00000 -0.00002 -0.00003 2.06681 R34 2.69063 0.00002 0.00000 0.00005 0.00005 2.69069 R35 2.90189 0.00002 -0.00001 0.00003 0.00003 2.90191 R36 2.08073 -0.00002 0.00000 -0.00002 -0.00002 2.08071 R37 2.65378 0.00001 0.00000 0.00000 0.00001 2.65379 R38 2.06697 -0.00001 0.00000 -0.00001 -0.00001 2.06695 R39 2.70497 -0.00002 -0.00001 -0.00002 -0.00002 2.70495 R40 1.83374 0.00001 0.00000 0.00000 0.00000 1.83374 R41 1.84443 0.00000 0.00000 0.00001 0.00001 1.84444 R42 2.51289 0.00000 0.00000 -0.00003 -0.00002 2.51287 R43 2.28920 -0.00005 0.00000 -0.00001 -0.00001 2.28919 R44 1.85882 -0.00001 0.00000 0.00001 0.00001 1.85883 R45 2.91000 -0.00001 -0.00001 -0.00001 -0.00002 2.90998 R46 2.07554 -0.00001 0.00000 -0.00002 -0.00002 2.07552 R47 2.69593 0.00002 0.00000 0.00005 0.00005 2.69599 R48 2.87258 0.00000 0.00000 0.00000 0.00000 2.87259 R49 2.92230 0.00002 0.00000 0.00004 0.00004 2.92234 R50 2.06649 -0.00001 0.00000 -0.00002 -0.00002 2.06647 R51 2.68608 -0.00001 0.00001 -0.00003 -0.00002 2.68605 R52 2.66103 0.00000 -0.00001 0.00004 0.00003 2.66106 R53 2.88984 -0.00001 0.00000 -0.00003 -0.00003 2.88981 R54 2.07742 -0.00001 0.00000 -0.00001 -0.00001 2.07741 R55 2.67914 0.00001 0.00000 0.00001 0.00001 2.67915 R56 2.96662 -0.00001 0.00000 0.00004 0.00004 2.96666 R57 2.08244 0.00000 0.00000 -0.00001 -0.00001 2.08243 R58 2.65564 -0.00001 0.00000 -0.00002 -0.00002 2.65562 R59 2.05667 -0.00001 0.00000 -0.00001 -0.00001 2.05666 R60 2.71735 -0.00003 -0.00001 0.00003 0.00002 2.71737 R61 1.84099 0.00000 0.00000 0.00000 0.00000 1.84099 R62 1.84808 0.00000 0.00000 -0.00002 -0.00001 1.84807 R63 2.52215 -0.00001 0.00000 -0.00002 -0.00002 2.52213 R64 2.29860 -0.00005 0.00000 -0.00003 -0.00003 2.29857 R65 2.72900 0.00000 0.00000 0.00001 0.00001 2.72901 R66 2.05842 -0.00001 0.00000 -0.00002 -0.00002 2.05840 R67 2.06403 -0.00001 0.00000 -0.00001 -0.00001 2.06402 R68 2.06379 -0.00001 0.00000 -0.00002 -0.00002 2.06377 R69 2.94470 0.00000 0.00000 -0.00001 -0.00001 2.94469 R70 2.06812 -0.00002 0.00000 -0.00002 -0.00002 2.06810 R71 2.66585 0.00003 0.00000 0.00005 0.00005 2.66590 R72 2.89977 -0.00002 0.00000 -0.00001 -0.00002 2.89975 R73 2.93705 -0.00001 0.00001 -0.00002 -0.00001 2.93704 R74 2.06464 -0.00002 0.00000 -0.00002 -0.00002 2.06462 R75 2.73558 0.00002 0.00000 0.00007 0.00007 2.73565 R76 2.60095 -0.00001 0.00000 -0.00002 -0.00003 2.60092 R77 2.90301 -0.00001 -0.00001 -0.00001 -0.00001 2.90300 R78 2.07659 -0.00001 0.00000 -0.00003 -0.00003 2.07657 R79 2.69307 0.00000 0.00000 0.00001 0.00001 2.69308 R80 2.89340 0.00001 0.00000 0.00000 0.00001 2.89341 R81 2.07168 -0.00002 0.00000 -0.00002 -0.00002 2.07166 R82 2.67279 0.00000 0.00000 -0.00004 -0.00003 2.67276 R83 2.07268 -0.00001 0.00000 -0.00002 -0.00002 2.07266 R84 1.84237 0.00000 0.00000 0.00001 0.00001 1.84238 R85 1.83639 0.00002 0.00000 0.00001 0.00001 1.83641 R86 1.85010 0.00000 0.00000 0.00000 0.00000 1.85011 R87 2.54864 -0.00003 -0.00001 -0.00001 -0.00001 2.54863 R88 2.28750 -0.00001 0.00000 -0.00001 -0.00001 2.28749 R89 2.72063 0.00001 0.00000 0.00001 0.00001 2.72063 R90 2.06476 -0.00001 0.00000 -0.00002 -0.00002 2.06474 R91 2.05979 -0.00001 0.00000 -0.00002 -0.00002 2.05977 R92 2.06656 -0.00001 0.00000 -0.00001 -0.00001 2.06655 A1 2.15324 -0.00001 0.00000 0.00000 0.00000 2.15324 A2 2.13188 0.00000 0.00000 0.00000 0.00000 2.13187 A3 1.99796 0.00001 0.00000 0.00000 0.00000 1.99797 A4 1.91907 0.00002 0.00000 0.00006 0.00006 1.91913 A5 1.89138 -0.00001 0.00000 0.00001 0.00001 1.89139 A6 1.94333 -0.00001 0.00000 -0.00004 -0.00004 1.94329 A7 1.88485 -0.00001 0.00001 -0.00004 -0.00003 1.88482 A8 1.96368 -0.00001 0.00000 -0.00001 -0.00001 1.96367 A9 1.85829 0.00002 -0.00001 0.00001 0.00001 1.85830 A10 1.87701 0.00000 0.00000 0.00001 0.00001 1.87702 A11 1.89348 0.00000 0.00000 -0.00002 -0.00002 1.89346 A12 1.95729 0.00000 0.00000 0.00001 0.00001 1.95730 A13 1.91396 0.00000 0.00000 0.00002 0.00001 1.91398 A14 1.95503 0.00000 0.00000 -0.00002 -0.00001 1.95502 A15 1.86627 0.00000 0.00000 -0.00001 0.00000 1.86627 A16 1.93286 0.00000 0.00000 -0.00001 -0.00001 1.93285 A17 1.87204 0.00000 0.00000 -0.00003 -0.00003 1.87202 A18 1.94523 0.00000 0.00000 0.00001 0.00001 1.94524 A19 1.90622 0.00000 0.00000 0.00002 0.00003 1.90624 A20 1.86923 0.00000 0.00000 0.00001 0.00000 1.86923 A21 1.93866 0.00000 0.00000 0.00000 0.00000 1.93866 A22 2.12678 0.00000 0.00000 0.00001 0.00000 2.12678 A23 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 A24 2.09016 0.00000 0.00000 0.00000 0.00000 2.09016 A25 2.00478 0.00001 0.00000 0.00000 0.00000 2.00478 A26 2.05001 0.00002 0.00000 0.00002 0.00001 2.05002 A27 1.87986 -0.00001 0.00001 -0.00003 -0.00003 1.87983 A28 1.88192 0.00000 0.00000 0.00002 0.00002 1.88194 A29 1.94552 0.00001 0.00000 0.00002 0.00002 1.94554 A30 2.16252 0.00000 0.00000 0.00000 0.00000 2.16252 A31 2.17514 -0.00001 0.00000 -0.00002 -0.00002 2.17512 A32 2.01629 0.00000 0.00000 0.00000 0.00000 2.01629 A33 1.92539 0.00000 0.00000 0.00000 0.00000 1.92538 A34 1.92439 0.00000 0.00000 0.00000 0.00001 1.92440 A35 1.83708 0.00001 0.00000 0.00002 0.00001 1.83709 A36 1.90543 0.00000 0.00000 0.00000 -0.00001 1.90542 A37 1.93615 0.00000 0.00000 0.00000 0.00000 1.93614 A38 1.93487 0.00000 0.00000 -0.00001 -0.00001 1.93486 A39 1.88475 -0.00001 0.00000 -0.00001 -0.00001 1.88474 A40 1.96748 0.00000 0.00000 -0.00002 -0.00002 1.96746 A41 1.93067 0.00001 -0.00002 0.00010 0.00007 1.93074 A42 1.83615 0.00000 0.00002 -0.00004 -0.00002 1.83613 A43 1.85844 0.00000 0.00001 0.00001 0.00003 1.85847 A44 1.97808 -0.00001 0.00000 -0.00004 -0.00004 1.97804 A45 1.89200 0.00000 0.00001 -0.00001 0.00000 1.89200 A46 1.92750 0.00001 0.00000 -0.00001 -0.00002 1.92748 A47 1.95608 0.00002 -0.00002 0.00012 0.00010 1.95618 A48 1.90268 0.00000 -0.00001 0.00004 0.00003 1.90270 A49 1.85379 0.00000 0.00000 -0.00001 0.00000 1.85379 A50 1.92933 -0.00003 0.00003 -0.00013 -0.00011 1.92923 A51 1.92916 -0.00001 0.00000 -0.00001 -0.00001 1.92914 A52 1.87270 0.00000 0.00002 -0.00005 -0.00002 1.87268 A53 1.97528 0.00002 -0.00001 0.00008 0.00007 1.97535 A54 1.90271 0.00000 0.00001 -0.00004 -0.00003 1.90268 A55 1.94371 -0.00001 -0.00001 -0.00001 -0.00002 1.94370 A56 1.83534 0.00000 -0.00001 0.00002 0.00001 1.83535 A57 1.90677 -0.00001 0.00001 -0.00002 -0.00001 1.90676 A58 1.86900 0.00000 -0.00001 0.00004 0.00003 1.86903 A59 1.98914 0.00000 0.00001 -0.00003 -0.00002 1.98911 A60 1.84992 0.00000 0.00001 0.00001 0.00001 1.84993 A61 2.00154 0.00001 -0.00002 0.00006 0.00005 2.00159 A62 1.83593 -0.00001 0.00000 -0.00005 -0.00005 1.83589 A63 1.89033 -0.00001 0.00000 0.00001 0.00000 1.89033 A64 1.92570 0.00000 -0.00001 -0.00003 -0.00004 1.92567 A65 1.91317 0.00001 0.00000 0.00002 0.00002 1.91319 A66 1.89482 0.00000 0.00001 -0.00002 -0.00001 1.89481 A67 1.91031 0.00000 0.00000 -0.00002 -0.00002 1.91030 A68 1.92894 0.00000 0.00000 0.00003 0.00003 1.92897 A69 1.99527 -0.00001 -0.00002 0.00001 -0.00001 1.99526 A70 2.12445 -0.00002 0.00001 -0.00008 -0.00007 2.12438 A71 1.90412 0.00001 -0.00002 0.00008 0.00005 1.90417 A72 1.91031 0.00001 0.00001 -0.00001 -0.00001 1.91031 A73 2.04385 -0.00002 0.00001 -0.00008 -0.00007 2.04378 A74 2.09339 0.00002 -0.00001 0.00006 0.00005 2.09344 A75 2.14555 0.00000 0.00000 0.00002 0.00002 2.14557 A76 1.96621 -0.00002 0.00001 -0.00009 -0.00008 1.96613 A77 1.87532 0.00000 0.00000 0.00002 0.00002 1.87533 A78 1.93487 0.00000 0.00000 -0.00006 -0.00006 1.93481 A79 1.95698 0.00001 -0.00001 0.00006 0.00006 1.95704 A80 1.91482 0.00000 -0.00001 -0.00001 -0.00002 1.91480 A81 1.85791 0.00000 0.00000 0.00002 0.00002 1.85793 A82 1.92152 0.00000 0.00001 -0.00002 -0.00001 1.92152 A83 1.93486 0.00000 -0.00001 0.00007 0.00006 1.93492 A84 1.97548 0.00000 0.00001 -0.00008 -0.00007 1.97541 A85 1.84820 0.00001 -0.00002 0.00009 0.00007 1.84827 A86 1.83023 0.00000 0.00001 -0.00006 -0.00005 1.83018 A87 1.93382 -0.00001 0.00001 -0.00005 -0.00005 1.93378 A88 1.94332 0.00000 0.00000 0.00004 0.00003 1.94335 A89 1.91776 0.00000 0.00001 -0.00002 -0.00001 1.91774 A90 1.87283 0.00000 -0.00001 0.00004 0.00003 1.87286 A91 1.95994 0.00001 -0.00001 0.00005 0.00004 1.95999 A92 1.88968 0.00000 0.00000 -0.00003 -0.00003 1.88965 A93 1.88429 0.00000 0.00002 -0.00006 -0.00004 1.88425 A94 1.93839 0.00000 -0.00001 0.00001 0.00001 1.93839 A95 1.93265 0.00000 0.00001 -0.00003 -0.00002 1.93263 A96 1.88116 0.00000 0.00000 0.00001 0.00001 1.88117 A97 1.84714 0.00000 0.00000 0.00001 0.00001 1.84715 A98 1.88723 0.00000 0.00000 -0.00004 -0.00003 1.88720 A99 1.96929 0.00000 -0.00001 0.00000 -0.00001 1.96928 A100 1.94476 0.00001 0.00000 0.00005 0.00005 1.94480 A101 1.89067 -0.00001 0.00001 -0.00005 -0.00004 1.89063 A102 1.92345 0.00001 -0.00003 0.00009 0.00006 1.92351 A103 1.92516 0.00000 0.00001 0.00001 0.00001 1.92517 A104 1.92138 0.00000 0.00001 -0.00007 -0.00006 1.92132 A105 1.88378 0.00000 0.00000 0.00001 0.00001 1.88379 A106 1.91881 0.00000 0.00000 0.00002 0.00002 1.91883 A107 1.99019 -0.00001 0.00000 -0.00006 -0.00006 1.99013 A108 2.07027 0.00000 0.00000 0.00000 0.00000 2.07027 A109 1.87079 0.00001 -0.00001 0.00000 0.00000 1.87079 A110 1.85075 0.00000 0.00001 -0.00005 -0.00004 1.85071 A111 1.97488 0.00000 0.00000 -0.00001 -0.00001 1.97488 A112 2.14863 0.00001 0.00000 0.00001 0.00002 2.14865 A113 2.15783 -0.00001 0.00000 -0.00001 -0.00001 2.15782 A114 2.02305 -0.00002 0.00001 -0.00006 -0.00005 2.02300 A115 1.83459 0.00001 0.00000 0.00001 0.00001 1.83461 A116 1.92373 -0.00001 0.00000 -0.00002 -0.00002 1.92371 A117 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A118 1.93805 0.00000 0.00000 -0.00001 -0.00001 1.93804 A119 1.93551 0.00000 0.00000 0.00000 0.00000 1.93551 A120 1.90977 0.00000 0.00000 0.00002 0.00002 1.90979 A121 1.88291 0.00000 0.00000 0.00001 0.00001 1.88292 A122 1.97828 -0.00001 0.00001 -0.00001 -0.00001 1.97827 A123 1.90895 0.00000 -0.00001 0.00005 0.00004 1.90899 A124 1.84539 -0.00001 0.00000 -0.00006 -0.00005 1.84534 A125 1.88427 0.00000 0.00001 -0.00003 -0.00001 1.88426 A126 1.95923 0.00001 -0.00001 0.00003 0.00002 1.95926 A127 1.93398 0.00001 0.00000 0.00005 0.00005 1.93403 A128 1.90827 0.00000 0.00001 -0.00002 -0.00001 1.90827 A129 1.95667 -0.00001 0.00002 -0.00006 -0.00005 1.95662 A130 1.88760 0.00000 -0.00001 -0.00002 -0.00004 1.88756 A131 1.88508 0.00000 -0.00001 0.00004 0.00003 1.88511 A132 1.89046 0.00000 -0.00001 0.00001 0.00000 1.89046 A133 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A134 1.89879 0.00000 0.00000 -0.00003 -0.00002 1.89876 A135 1.89150 0.00001 0.00002 0.00001 0.00003 1.89152 A136 1.90708 0.00000 0.00000 0.00004 0.00003 1.90711 A137 1.91039 -0.00001 -0.00001 -0.00002 -0.00003 1.91036 A138 1.91419 0.00000 -0.00001 0.00000 -0.00001 1.91418 A139 1.92263 0.00001 0.00000 0.00004 0.00004 1.92267 A140 1.86190 0.00000 0.00000 -0.00002 -0.00002 1.86188 A141 1.94859 0.00000 -0.00001 0.00008 0.00007 1.94866 A142 1.85561 0.00000 0.00000 -0.00004 -0.00003 1.85557 A143 2.02413 -0.00001 0.00001 -0.00004 -0.00004 2.02409 A144 1.83947 0.00000 0.00000 -0.00003 -0.00002 1.83945 A145 1.87364 0.00001 0.00000 0.00003 0.00003 1.87367 A146 1.96793 -0.00001 0.00001 0.00000 0.00000 1.96793 A147 1.89942 0.00000 0.00000 -0.00001 -0.00002 1.89940 A148 1.86885 0.00000 0.00000 0.00001 0.00002 1.86887 A149 1.92180 0.00000 -0.00001 0.00002 0.00001 1.92181 A150 1.93112 0.00000 0.00000 -0.00004 -0.00004 1.93107 A151 2.01437 0.00000 0.00001 0.00000 0.00000 2.01437 A152 1.85784 0.00001 -0.00001 0.00004 0.00003 1.85787 A153 1.85453 0.00000 0.00000 -0.00002 -0.00002 1.85451 A154 1.88748 0.00000 0.00000 -0.00001 -0.00001 1.88747 A155 1.91821 0.00002 0.00000 0.00002 0.00002 1.91823 A156 2.19675 -0.00002 -0.00001 -0.00002 -0.00003 2.19673 A157 2.16782 0.00000 0.00000 0.00001 0.00001 2.16783 A158 2.01579 0.00000 0.00000 -0.00002 -0.00002 2.01577 A159 1.92643 0.00000 0.00000 0.00000 0.00000 1.92643 A160 1.84239 0.00001 0.00000 0.00002 0.00002 1.84241 A161 1.92795 0.00000 0.00000 -0.00002 -0.00002 1.92793 A162 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A163 1.90282 0.00000 0.00000 -0.00001 0.00000 1.90281 A164 1.93093 0.00000 0.00000 0.00000 0.00000 1.93094 D1 -0.01368 0.00000 -0.00002 -0.00002 -0.00004 -0.01373 D2 3.11071 0.00000 -0.00001 0.00000 -0.00001 3.11070 D3 3.11116 -0.00001 -0.00002 -0.00002 -0.00004 3.11112 D4 -0.04764 0.00000 -0.00001 0.00001 0.00000 -0.04764 D5 -0.34584 0.00000 0.00003 0.00002 0.00005 -0.34579 D6 2.81134 0.00000 0.00003 0.00001 0.00004 2.81138 D7 3.11265 -0.00002 -0.00026 -0.00015 -0.00040 3.11225 D8 -0.02977 0.00002 0.00029 0.00022 0.00051 -0.02926 D9 -0.04431 -0.00002 -0.00026 -0.00014 -0.00040 -0.04471 D10 3.09645 0.00002 0.00029 0.00023 0.00052 3.09697 D11 0.92155 0.00000 0.00000 0.00000 0.00000 0.92155 D12 -1.14740 0.00000 0.00001 -0.00001 -0.00001 -1.14741 D13 3.07844 0.00000 0.00000 0.00000 0.00000 3.07844 D14 -1.13496 0.00000 -0.00001 0.00000 0.00000 -1.13497 D15 3.07927 0.00000 0.00000 -0.00001 -0.00001 3.07926 D16 1.02193 0.00000 -0.00001 0.00000 0.00000 1.02192 D17 3.11007 -0.00001 0.00000 0.00000 0.00001 3.11007 D18 1.04111 -0.00001 0.00001 -0.00001 0.00000 1.04111 D19 -1.01623 0.00000 0.00000 0.00000 0.00001 -1.01622 D20 0.92393 0.00000 -0.00002 -0.00001 -0.00003 0.92391 D21 -1.15430 -0.00001 -0.00002 -0.00007 -0.00008 -1.15438 D22 3.01615 -0.00001 -0.00002 -0.00004 -0.00006 3.01608 D23 -2.78170 0.00000 0.00006 -0.00025 -0.00019 -2.78188 D24 -0.61823 0.00000 0.00006 -0.00020 -0.00014 -0.61838 D25 1.44326 0.00000 0.00007 -0.00025 -0.00018 1.44308 D26 0.78013 0.00000 0.00002 -0.00002 0.00000 0.78013 D27 2.85874 0.00000 0.00002 -0.00001 0.00001 2.85874 D28 -1.29892 0.00000 0.00002 -0.00003 0.00000 -1.29892 D29 2.83585 0.00000 0.00002 -0.00003 -0.00001 2.83584 D30 -1.36872 0.00000 0.00002 -0.00002 -0.00001 -1.36873 D31 0.75680 0.00000 0.00002 -0.00003 -0.00001 0.75679 D32 -1.37814 0.00000 0.00002 -0.00004 -0.00002 -1.37816 D33 0.70047 0.00000 0.00002 -0.00003 -0.00001 0.70046 D34 2.82599 0.00000 0.00003 -0.00004 -0.00002 2.82598 D35 -0.74069 0.00000 -0.00004 -0.00006 -0.00010 -0.74079 D36 1.37182 0.00000 -0.00004 -0.00005 -0.00009 1.37173 D37 -2.81414 0.00000 -0.00004 -0.00004 -0.00008 -2.81422 D38 -0.23190 0.00000 0.00000 0.00003 0.00002 -0.23187 D39 2.92713 0.00000 -0.00001 0.00000 -0.00002 2.92711 D40 -2.28976 0.00000 -0.00001 0.00005 0.00004 -2.28972 D41 0.86926 0.00000 -0.00002 0.00002 0.00001 0.86927 D42 1.89244 0.00000 -0.00001 0.00003 0.00002 1.89247 D43 -1.23172 0.00000 -0.00002 0.00001 -0.00001 -1.23173 D44 -1.22546 0.00000 0.00003 -0.00015 -0.00012 -1.22558 D45 2.94118 0.00000 0.00003 -0.00015 -0.00011 2.94107 D46 0.86101 0.00000 0.00003 -0.00018 -0.00015 0.86086 D47 2.38746 -0.00001 -0.00006 -0.00011 -0.00017 2.38729 D48 -1.82397 -0.00001 -0.00005 -0.00015 -0.00020 -1.82416 D49 0.30420 -0.00001 -0.00006 -0.00011 -0.00017 0.30403 D50 -3.13256 0.00002 0.00027 0.00021 0.00048 -3.13208 D51 0.00987 -0.00002 -0.00028 -0.00017 -0.00045 0.00942 D52 -1.06546 0.00000 0.00001 -0.00005 -0.00004 -1.06550 D53 1.04048 0.00000 0.00001 -0.00006 -0.00005 1.04043 D54 3.12808 0.00000 0.00001 -0.00006 -0.00005 3.12804 D55 -2.75955 -0.00001 0.00001 -0.00031 -0.00031 -2.75986 D56 1.43241 0.00000 0.00002 -0.00028 -0.00026 1.43215 D57 -0.67449 0.00000 0.00001 -0.00030 -0.00028 -0.67478 D58 1.50285 0.00000 -0.00001 -0.00024 -0.00026 1.50259 D59 -0.58838 0.00000 -0.00001 -0.00021 -0.00021 -0.58859 D60 -2.69528 0.00000 -0.00001 -0.00023 -0.00024 -2.69552 D61 -0.73220 0.00000 0.00001 -0.00025 -0.00024 -0.73244 D62 -2.82343 0.00000 0.00002 -0.00022 -0.00020 -2.82362 D63 1.35286 0.00000 0.00002 -0.00024 -0.00022 1.35264 D64 -0.54125 0.00000 0.00001 0.00018 0.00018 -0.54107 D65 -2.59095 0.00001 -0.00001 0.00023 0.00022 -2.59073 D66 1.66872 0.00001 -0.00003 0.00026 0.00022 1.66894 D67 2.33306 0.00001 -0.00001 0.00027 0.00026 2.33332 D68 -0.83764 0.00000 -0.00002 0.00024 0.00021 -0.83743 D69 -1.90650 0.00001 -0.00001 0.00031 0.00030 -1.90620 D70 1.20599 0.00000 -0.00003 0.00028 0.00025 1.20624 D71 0.10379 0.00001 0.00002 0.00025 0.00027 0.10406 D72 -3.06690 0.00000 0.00000 0.00022 0.00022 -3.06668 D73 1.55123 0.00000 -0.00009 -0.00012 -0.00021 1.55102 D74 -0.52145 0.00000 -0.00012 -0.00004 -0.00015 -0.52161 D75 -2.53809 0.00000 -0.00011 -0.00008 -0.00019 -2.53828 D76 -0.53216 -0.00001 -0.00008 -0.00016 -0.00024 -0.53239 D77 -2.60484 -0.00001 -0.00010 -0.00007 -0.00018 -2.60502 D78 1.66171 -0.00001 -0.00010 -0.00012 -0.00021 1.66149 D79 -2.69159 0.00001 -0.00010 -0.00006 -0.00016 -2.69174 D80 1.51891 0.00001 -0.00012 0.00002 -0.00010 1.51881 D81 -0.49772 0.00000 -0.00011 -0.00002 -0.00014 -0.49786 D82 1.15016 0.00001 0.00004 0.00002 0.00006 1.15023 D83 -0.92675 0.00001 0.00004 0.00001 0.00005 -0.92670 D84 -2.95822 0.00002 0.00003 0.00007 0.00010 -2.95812 D85 1.85041 -0.00001 0.00021 -0.00086 -0.00065 1.84976 D86 -2.36959 0.00000 0.00021 -0.00080 -0.00059 -2.37018 D87 -0.30799 -0.00001 0.00021 -0.00083 -0.00062 -0.30861 D88 -0.54455 0.00001 0.00007 0.00013 0.00020 -0.54434 D89 1.45160 0.00001 0.00008 0.00014 0.00022 1.45183 D90 -2.80889 0.00000 0.00008 0.00009 0.00017 -2.80872 D91 1.50981 0.00000 0.00010 0.00004 0.00015 1.50995 D92 -2.77723 0.00000 0.00011 0.00006 0.00017 -2.77706 D93 -0.75454 0.00000 0.00011 0.00000 0.00011 -0.75443 D94 -2.75607 0.00000 0.00009 0.00004 0.00013 -2.75594 D95 -0.75992 0.00000 0.00009 0.00006 0.00015 -0.75977 D96 1.26276 -0.00001 0.00010 0.00000 0.00010 1.26286 D97 -1.52759 0.00000 0.00035 -0.00096 -0.00060 -1.52820 D98 0.65845 -0.00001 0.00034 -0.00092 -0.00058 0.65787 D99 2.71684 -0.00001 0.00034 -0.00096 -0.00062 2.71622 D100 -0.94259 0.00001 -0.00003 0.00008 0.00005 -0.94255 D101 1.12642 0.00000 -0.00003 0.00006 0.00003 1.12645 D102 -3.06142 0.00000 -0.00003 0.00005 0.00002 -3.06140 D103 -2.95105 0.00001 -0.00002 0.00004 0.00002 -2.95104 D104 -0.88204 0.00000 -0.00003 0.00002 0.00000 -0.88204 D105 1.21331 0.00000 -0.00002 0.00001 -0.00001 1.21330 D106 1.31496 0.00001 -0.00002 0.00006 0.00004 1.31500 D107 -2.89921 0.00000 -0.00003 0.00005 0.00002 -2.89919 D108 -0.80386 0.00000 -0.00002 0.00004 0.00001 -0.80385 D109 1.34085 0.00000 0.00019 -0.00053 -0.00034 1.34051 D110 -0.87517 0.00000 0.00019 -0.00052 -0.00034 -0.87551 D111 -2.90041 -0.00001 0.00018 -0.00053 -0.00035 -2.90076 D112 2.25200 -0.00001 -0.00009 0.00033 0.00024 2.25224 D113 -1.92818 -0.00001 -0.00008 0.00026 0.00018 -1.92800 D114 0.19374 -0.00001 -0.00010 0.00035 0.00025 0.19398 D115 -0.01949 0.00000 -0.00001 0.00000 -0.00001 -0.01950 D116 -3.13104 0.00001 0.00001 0.00004 0.00004 -3.13100 D117 -2.76385 0.00000 -0.00006 -0.00007 -0.00012 -2.76397 D118 1.41504 -0.00001 -0.00003 -0.00010 -0.00013 1.41491 D119 -0.67936 -0.00001 -0.00004 -0.00008 -0.00013 -0.67948 D120 1.42713 0.00000 -0.00005 -0.00003 -0.00008 1.42705 D121 -0.67717 0.00000 -0.00002 -0.00006 -0.00008 -0.67725 D122 -2.77157 0.00000 -0.00003 -0.00005 -0.00008 -2.77165 D123 -0.72825 0.00000 -0.00006 0.00000 -0.00006 -0.72831 D124 -2.83255 0.00000 -0.00004 -0.00003 -0.00007 -2.83262 D125 1.35623 0.00000 -0.00005 -0.00002 -0.00006 1.35617 D126 1.18339 0.00000 -0.00002 0.00026 0.00025 1.18364 D127 -0.88505 0.00000 -0.00001 0.00029 0.00028 -0.88478 D128 -2.92417 0.00001 -0.00001 0.00028 0.00027 -2.92390 D129 2.45068 0.00000 0.00006 -0.00015 -0.00009 2.45059 D130 -0.75402 0.00000 0.00008 -0.00022 -0.00014 -0.75417 D131 -1.78647 0.00000 0.00006 -0.00009 -0.00003 -1.78650 D132 1.29201 0.00001 0.00007 -0.00015 -0.00008 1.29193 D133 0.28783 -0.00001 0.00005 -0.00010 -0.00004 0.28778 D134 -2.91688 0.00000 0.00007 -0.00016 -0.00009 -2.91697 D135 1.44604 0.00000 0.00003 -0.00005 -0.00002 1.44601 D136 -0.60483 0.00000 0.00003 -0.00003 0.00000 -0.60483 D137 -2.73963 0.00000 0.00005 -0.00010 -0.00005 -2.73969 D138 -0.60486 0.00000 0.00002 0.00003 0.00004 -0.60482 D139 -2.65572 0.00000 0.00002 0.00005 0.00007 -2.65565 D140 1.49266 0.00000 0.00004 -0.00002 0.00001 1.49267 D141 -2.73857 0.00000 0.00002 -0.00003 -0.00001 -2.73857 D142 1.49376 0.00000 0.00002 0.00000 0.00002 1.49377 D143 -0.64105 0.00000 0.00004 -0.00008 -0.00004 -0.64109 D144 -0.48645 0.00000 0.00001 -0.00020 -0.00019 -0.48664 D145 -2.59763 0.00000 0.00001 -0.00020 -0.00019 -2.59782 D146 1.59327 0.00001 0.00000 -0.00012 -0.00012 1.59315 D147 -2.68158 0.00000 0.00001 0.00008 0.00009 -2.68149 D148 -0.58233 0.00000 0.00000 0.00018 0.00018 -0.58215 D149 1.44749 -0.00001 0.00001 0.00010 0.00011 1.44759 D150 1.02391 0.00000 -0.00005 0.00015 0.00010 1.02401 D151 3.08494 0.00000 -0.00004 0.00010 0.00006 3.08499 D152 -1.11568 0.00001 -0.00004 0.00016 0.00012 -1.11555 D153 3.06425 0.00000 -0.00006 0.00017 0.00011 3.06437 D154 -1.15791 0.00000 -0.00004 0.00011 0.00007 -1.15784 D155 0.92466 0.00000 -0.00005 0.00018 0.00014 0.92480 D156 -1.11891 0.00000 -0.00006 0.00013 0.00008 -1.11883 D157 0.94212 0.00000 -0.00004 0.00008 0.00004 0.94216 D158 3.02469 0.00000 -0.00005 0.00015 0.00010 3.02479 D159 0.85075 -0.00001 0.00010 -0.00089 -0.00079 0.84996 D160 2.96756 0.00000 0.00012 -0.00092 -0.00081 2.96675 D161 -1.24644 -0.00001 0.00012 -0.00099 -0.00087 -1.24731 D162 -2.46223 0.00000 0.00005 -0.00003 0.00001 -2.46222 D163 -0.37779 0.00000 0.00005 -0.00009 -0.00004 -0.37783 D164 1.69527 0.00000 0.00006 -0.00011 -0.00005 1.69522 D165 1.76363 0.00000 0.00004 -0.00001 0.00003 1.76366 D166 -2.43511 0.00000 0.00004 -0.00007 -0.00003 -2.43514 D167 -0.36205 0.00000 0.00005 -0.00009 -0.00004 -0.36209 D168 -0.39544 0.00000 0.00004 -0.00004 0.00000 -0.39544 D169 1.68900 -0.00001 0.00004 -0.00010 -0.00006 1.68895 D170 -2.52113 -0.00001 0.00005 -0.00012 -0.00006 -2.52119 D171 3.09973 0.00000 -0.00015 0.00053 0.00038 3.10011 D172 0.98365 0.00000 -0.00016 0.00057 0.00041 0.98406 D173 -1.14330 0.00000 -0.00015 0.00058 0.00043 -1.14288 D174 2.74583 -0.00001 -0.00007 0.00002 -0.00005 2.74577 D175 -1.48330 0.00000 -0.00007 0.00006 -0.00001 -1.48331 D176 0.66622 -0.00001 -0.00006 -0.00001 -0.00007 0.66615 D177 3.10877 0.00000 0.00001 -0.00011 -0.00010 3.10867 D178 0.03067 -0.00001 -0.00001 -0.00005 -0.00005 0.03062 D179 3.13722 0.00000 -0.00002 -0.00021 -0.00023 3.13699 D180 -1.05637 0.00000 -0.00002 -0.00022 -0.00024 -1.05661 D181 1.05190 0.00000 -0.00002 -0.00022 -0.00024 1.05167 D182 -2.56212 -0.00001 0.00004 0.00017 0.00021 -2.56191 D183 1.60355 0.00000 0.00003 0.00015 0.00017 1.60373 D184 -0.49694 0.00000 0.00003 0.00018 0.00021 -0.49673 D185 1.68394 0.00000 0.00003 0.00024 0.00027 1.68421 D186 -0.43357 0.00001 0.00002 0.00022 0.00024 -0.43334 D187 -2.53407 0.00001 0.00003 0.00025 0.00027 -2.53379 D188 -0.51677 -0.00001 0.00005 0.00017 0.00021 -0.51656 D189 -2.63429 0.00000 0.00004 0.00014 0.00018 -2.63411 D190 1.54841 0.00000 0.00004 0.00018 0.00022 1.54862 D191 -0.68460 0.00000 -0.00001 -0.00018 -0.00019 -0.68479 D192 -2.74364 0.00000 -0.00001 -0.00015 -0.00016 -2.74380 D193 1.48913 0.00000 -0.00002 -0.00011 -0.00013 1.48900 D194 -1.41083 -0.00001 -0.00006 -0.00012 -0.00017 -1.41100 D195 1.70109 0.00001 -0.00003 0.00016 0.00013 1.70122 D196 0.63366 -0.00001 -0.00006 -0.00010 -0.00015 0.63351 D197 -2.53761 0.00001 -0.00003 0.00018 0.00015 -2.53745 D198 2.66078 -0.00001 -0.00005 -0.00016 -0.00021 2.66057 D199 -0.51048 0.00001 -0.00002 0.00012 0.00009 -0.51039 D200 1.71646 0.00000 0.00005 0.00014 0.00019 1.71665 D201 -0.38528 0.00000 0.00005 0.00011 0.00016 -0.38511 D202 -2.46562 0.00000 0.00005 0.00012 0.00017 -2.46545 D203 -0.36247 0.00000 0.00006 0.00014 0.00020 -0.36227 D204 -2.46420 0.00000 0.00006 0.00012 0.00018 -2.46403 D205 1.73864 0.00000 0.00005 0.00013 0.00018 1.73882 D206 -2.45919 0.00000 0.00005 0.00018 0.00023 -2.45896 D207 1.72226 0.00000 0.00005 0.00015 0.00021 1.72247 D208 -0.35808 0.00000 0.00005 0.00016 0.00021 -0.35787 D209 1.12276 0.00000 -0.00004 0.00000 -0.00004 1.12271 D210 -0.98467 -0.00001 -0.00004 -0.00005 -0.00008 -0.98475 D211 -3.02358 -0.00001 -0.00001 -0.00009 -0.00010 -3.02368 D212 0.58826 -0.00001 -0.00008 -0.00005 -0.00013 0.58814 D213 2.72385 0.00000 -0.00007 0.00000 -0.00007 2.72379 D214 -1.51880 0.00000 -0.00009 0.00000 -0.00009 -1.51889 D215 -0.69868 0.00000 -0.00004 -0.00012 -0.00016 -0.69884 D216 1.30826 0.00000 -0.00003 -0.00016 -0.00019 1.30807 D217 -2.97394 0.00000 -0.00004 -0.00016 -0.00019 -2.97413 D218 1.39815 0.00000 -0.00004 -0.00013 -0.00017 1.39799 D219 -2.87809 0.00000 -0.00003 -0.00017 -0.00020 -2.87829 D220 -0.87711 0.00000 -0.00003 -0.00017 -0.00020 -0.87731 D221 -2.78860 -0.00001 -0.00005 -0.00012 -0.00017 -2.78877 D222 -0.78166 0.00000 -0.00005 -0.00016 -0.00020 -0.78186 D223 1.21932 0.00000 -0.00005 -0.00016 -0.00021 1.21912 D224 -2.82696 0.00001 0.00004 0.00070 0.00074 -2.82622 D225 -0.70646 0.00001 0.00004 0.00069 0.00073 -0.70572 D226 1.38562 0.00001 0.00003 0.00072 0.00075 1.38637 D227 -0.94194 -0.00001 0.00000 -0.00010 -0.00010 -0.94204 D228 1.11494 0.00000 0.00000 -0.00005 -0.00005 1.11489 D229 -3.07371 0.00000 0.00000 -0.00005 -0.00005 -3.07376 D230 -2.95285 -0.00001 -0.00001 -0.00007 -0.00008 -2.95294 D231 -0.89598 0.00000 -0.00001 -0.00003 -0.00003 -0.89601 D232 1.19856 0.00000 -0.00001 -0.00002 -0.00003 1.19853 D233 1.29243 -0.00001 -0.00002 0.00001 -0.00001 1.29242 D234 -2.93388 0.00000 -0.00002 0.00006 0.00004 -2.93384 D235 -0.83934 0.00000 -0.00002 0.00006 0.00004 -0.83930 D236 1.16394 0.00000 0.00002 -0.00015 -0.00013 1.16382 D237 -1.05757 -0.00001 0.00003 -0.00024 -0.00021 -1.05778 D238 -3.10446 0.00000 0.00002 -0.00015 -0.00013 -3.10459 D239 3.09102 0.00000 0.00002 -0.00003 -0.00001 3.09102 D240 -0.02149 -0.00001 0.00000 -0.00030 -0.00030 -0.02180 D241 1.04175 0.00000 0.00004 -0.00008 -0.00004 1.04171 D242 3.13137 0.00000 0.00004 -0.00007 -0.00003 3.13134 D243 -1.06392 0.00000 0.00004 -0.00007 -0.00002 -1.06394 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004646 0.001800 NO RMS Displacement 0.000700 0.001200 YES Predicted change in Energy=-1.216603D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 07:26:12 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.379703 -0.196660 -0.771088 2 6 0 5.555685 0.758880 0.434656 3 6 0 5.807741 2.065425 -0.311091 4 6 0 7.340656 2.262912 -0.401647 5 6 0 8.020324 0.981196 -0.796599 6 1 0 5.364234 2.884370 0.263895 7 1 0 7.526623 3.024281 -1.173708 8 1 0 9.061324 0.994886 -1.096948 9 1 0 6.098326 0.761375 1.388738 10 8 0 6.071306 -0.337414 -0.373183 11 8 0 4.206485 0.525117 0.595403 12 8 0 5.195083 2.078379 -1.586380 13 1 0 5.342521 1.208979 -1.993813 14 8 0 7.891632 2.660597 0.855610 15 1 0 7.600592 3.570357 1.033505 16 6 0 8.037380 -1.469337 -1.198708 17 8 0 7.213101 -2.523392 -1.052003 18 8 0 9.171068 -1.535255 -1.623079 19 6 0 7.764433 -3.799082 -1.427873 20 1 0 8.037992 -3.797330 -2.486030 21 1 0 8.651016 -4.019580 -0.828364 22 1 0 6.973629 -4.522283 -1.231475 23 6 0 2.599029 0.218025 2.372339 24 6 0 1.436571 -0.255791 0.322194 25 6 0 2.306982 -1.500689 -0.041175 26 6 0 3.393882 -1.735488 1.034498 27 6 0 3.810407 -0.385552 1.636435 28 1 0 2.543694 -0.240893 3.366296 29 1 0 2.792489 -1.289845 -0.998270 30 1 0 2.921894 -2.300139 1.853483 31 1 0 4.635818 -0.518517 2.341688 32 1 0 1.909421 0.634594 -0.108102 33 8 0 1.355241 -0.100288 1.742567 34 8 0 0.154828 -0.327628 -0.238499 35 8 0 1.536632 -2.676926 -0.265621 36 1 0 1.398435 -3.132181 0.580114 37 8 0 4.461221 -2.538702 0.601182 38 1 0 5.053599 -2.012403 0.031324 39 6 0 2.799259 1.728607 2.598895 40 8 0 1.775316 2.525692 2.308318 41 8 0 3.844812 2.138602 3.052963 42 6 0 -2.068482 0.448998 0.271349 43 6 0 -3.607355 -1.012423 -0.825522 44 6 0 -3.083090 -2.046374 0.197977 45 6 0 -1.553868 -2.046246 0.200448 46 6 0 -0.998834 -0.621502 0.556235 47 1 0 -2.758467 0.460689 1.125799 48 1 0 -3.427089 -3.036867 -0.132300 49 1 0 -1.218506 -2.749347 0.979891 50 1 0 -0.750411 -0.573622 1.614760 51 1 0 -3.618510 -1.434248 -1.834356 52 8 0 -2.786764 0.144084 -0.922988 53 8 0 -4.910795 -0.682295 -0.407181 54 8 0 -3.522407 -1.768119 1.516908 55 1 0 -4.482977 -1.611592 1.473391 56 8 0 -1.168324 -2.477448 -1.080279 57 1 0 -0.191131 -2.441607 -1.094642 58 6 0 -1.472213 1.844317 0.180383 59 8 0 -2.018096 2.586309 -0.785410 60 8 0 -0.632854 2.260041 0.956376 61 6 0 -1.524605 3.938891 -0.897189 62 1 0 -2.076849 4.374920 -1.728689 63 1 0 -1.712429 4.486998 0.028699 64 1 0 -0.452166 3.930946 -1.103339 65 6 0 -7.281955 -0.490584 -0.823640 66 6 0 -6.942479 1.440081 0.589190 67 6 0 -5.864428 2.060425 -0.342776 68 6 0 -5.749857 1.277885 -1.659750 69 6 0 -5.855002 -0.225795 -1.390972 70 1 0 -7.939396 -0.728953 -1.665447 71 1 0 -4.895584 2.042080 0.175420 72 1 0 -6.626168 1.545161 -2.261795 73 1 0 -5.705355 -0.795371 -2.316267 74 1 0 -6.481443 0.793107 1.339214 75 8 0 -7.853717 0.637974 -0.199447 76 8 0 -7.672995 2.402383 1.248474 77 1 0 -7.746616 3.159289 0.638400 78 8 0 -6.233726 3.408226 -0.622070 79 1 0 -5.728682 3.671037 -1.409614 80 8 0 -4.631589 1.694705 -2.418805 81 1 0 -3.820980 1.443204 -1.930781 82 6 0 -7.241948 -1.710905 0.105799 83 8 0 -7.279922 -2.844884 -0.623297 84 8 0 -7.156062 -1.680491 1.312852 85 1 0 0.999480 2.033140 1.957550 86 6 0 -7.182528 -4.068691 0.128728 87 1 0 -8.004377 -4.141484 0.845019 88 1 0 -7.240090 -4.869976 -0.607951 89 1 0 -6.233213 -4.110281 0.669994 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1242476 0.0232882 0.0213898 Leave Link 202 at Thu Mar 27 07:26:12 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7761.5951657703 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 07:26:12 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 717 717 717 722 729 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 07:26:14 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 07:26:15 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= -0.000015 0.000008 -0.000060 Rot= 1.000000 -0.000007 -0.000002 0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 07:26:16 2014, MaxMem= 1048576000 cpu: 14.7 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.98177858555 DIIS: error= 2.18D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98177858555 IErMin= 1 ErrMin= 2.18D-05 ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-07 BMatP= 9.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.407 Goal= None Shift= 0.000 RMSDP=2.20D-06 MaxDP=1.54D-04 OVMax= 2.47D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.20D-06 CP: 1.00D+00 E= -2856.98178043657 Delta-E= -0.000001851025 Rises=F Damp=F DIIS: error= 2.25D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.98178043657 IErMin= 2 ErrMin= 2.25D-06 ErrMax= 2.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 9.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-01 0.106D+01 Coeff: -0.572D-01 0.106D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.07D-07 MaxDP=1.99D-05 DE=-1.85D-06 OVMax= 3.83D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.70D-07 CP: 1.00D+00 1.08D+00 E= -2856.98178044279 Delta-E= -0.000000006215 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.98178044279 IErMin= 2 ErrMin= 2.25D-06 ErrMax= 3.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-08 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-01 0.622D+00 0.425D+00 Coeff: -0.468D-01 0.622D+00 0.425D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=1.73D-05 DE=-6.22D-09 OVMax= 3.40D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 1.00D+00 1.09D+00 5.23D-01 E= -2856.98178046355 Delta-E= -0.000000020764 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.98178046355 IErMin= 4 ErrMin= 1.38D-06 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-01 0.211D+00 0.229D+00 0.578D+00 Coeff: -0.181D-01 0.211D+00 0.229D+00 0.578D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=6.18D-08 MaxDP=6.86D-06 DE=-2.08D-08 OVMax= 1.27D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.80D-08 CP: 1.00D+00 1.09D+00 5.63D-01 7.04D-01 E= -2856.98178046480 Delta-E= -0.000000001251 Rises=F Damp=F DIIS: error= 7.97D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.98178046480 IErMin= 5 ErrMin= 7.97D-07 ErrMax= 7.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-10 BMatP= 1.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.605D-02 0.623D-01 0.977D-01 0.384D+00 0.462D+00 Coeff: -0.605D-02 0.623D-01 0.977D-01 0.384D+00 0.462D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=2.92D-06 DE=-1.25D-09 OVMax= 5.58D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.58D-08 CP: 1.00D+00 1.09D+00 5.70D-01 7.84D-01 6.14D-01 E= -2856.98178046506 Delta-E= -0.000000000256 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.98178046506 IErMin= 6 ErrMin= 2.23D-07 ErrMax= 2.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-11 BMatP= 4.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-03-0.285D-03 0.165D-01 0.116D+00 0.245D+00 0.622D+00 Coeff: -0.365D-03-0.285D-03 0.165D-01 0.116D+00 0.245D+00 0.622D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=7.89D-09 MaxDP=1.21D-06 DE=-2.56D-10 OVMax= 1.72D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.33D-09 CP: 1.00D+00 1.09D+00 5.74D-01 8.00D-01 6.65D-01 CP: 7.09D-01 E= -2856.98178046511 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 9.31D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.98178046511 IErMin= 7 ErrMin= 9.31D-08 ErrMax= 9.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-12 BMatP= 2.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.444D-03-0.735D-02-0.750D-03 0.285D-01 0.987D-01 0.380D+00 Coeff-Com: 0.501D+00 Coeff: 0.444D-03-0.735D-02-0.750D-03 0.285D-01 0.987D-01 0.380D+00 Coeff: 0.501D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.11D-09 MaxDP=4.05D-07 DE=-4.91D-11 OVMax= 6.30D-07 SCF Done: E(RB3LYP) = -2856.98178047 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0086 KE= 2.832510694992D+03 PE=-2.221599886174D+04 EE= 8.764911220513D+03 Leave Link 502 at Thu Mar 27 07:28:26 2014, MaxMem= 1048576000 cpu: 1031.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 07:28:27 2014, MaxMem= 1048576000 cpu: 4.2 (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 Thu Mar 27 07:28:27 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 07:29:20 2014, MaxMem= 1048576000 cpu: 429.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.91600068D-01-1.19396087D+00-1.12498618D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018094 0.000003431 -0.000008501 2 6 0.000007710 0.000001750 0.000000688 3 6 0.000005799 0.000005740 -0.000009535 4 6 -0.000017163 -0.000011043 -0.000029270 5 6 0.000005812 0.000003055 0.000006530 6 1 0.000000986 -0.000004548 -0.000007600 7 1 -0.000002625 -0.000001325 0.000001699 8 1 -0.000005368 0.000001700 0.000002548 9 1 -0.000010152 -0.000008110 -0.000002118 10 8 0.000018008 0.000007546 0.000002009 11 8 -0.000008895 0.000000585 0.000003680 12 8 -0.000002227 0.000000691 0.000007543 13 1 0.000002083 0.000001102 -0.000000565 14 8 0.000013543 0.000006713 0.000023400 15 1 -0.000001349 0.000004157 -0.000003164 16 6 0.000022918 -0.000013078 0.000016344 17 8 0.000002763 0.000000451 -0.000007329 18 8 -0.000017856 0.000003901 -0.000004281 19 6 -0.000003414 0.000002824 0.000003627 20 1 -0.000000408 -0.000002457 0.000005486 21 1 -0.000003080 0.000001743 -0.000002280 22 1 0.000005905 0.000002377 -0.000000926 23 6 -0.000013330 0.000016192 0.000009958 24 6 -0.000001964 -0.000021010 -0.000027975 25 6 -0.000012612 0.000029830 -0.000003043 26 6 -0.000010164 0.000001399 0.000016682 27 6 0.000012467 0.000017098 0.000013170 28 1 0.000005982 -0.000002501 -0.000008604 29 1 -0.000005285 -0.000006268 0.000006642 30 1 0.000003691 0.000000607 -0.000012226 31 1 -0.000007180 -0.000002274 -0.000004015 32 1 0.000002895 -0.000011332 0.000000227 33 8 0.000007519 0.000005048 0.000014506 34 8 0.000003573 0.000018383 0.000014020 35 8 -0.000002652 0.000003852 -0.000003605 36 1 0.000004236 -0.000002230 -0.000001770 37 8 0.000007428 -0.000004210 0.000001463 38 1 0.000002040 -0.000002318 0.000008175 39 6 0.000059385 -0.000014600 -0.000003458 40 8 -0.000024184 0.000012917 -0.000007776 41 8 -0.000036783 -0.000005473 -0.000007525 42 6 0.000034880 -0.000001745 0.000007437 43 6 -0.000000395 0.000001579 -0.000004755 44 6 0.000009340 -0.000010164 0.000002687 45 6 0.000001161 0.000003936 -0.000002120 46 6 -0.000000528 -0.000028268 -0.000009571 47 1 -0.000001628 0.000001032 -0.000010108 48 1 0.000002056 0.000005829 0.000002255 49 1 -0.000001560 0.000002239 -0.000001135 50 1 -0.000005709 0.000004159 -0.000005529 51 1 -0.000001921 -0.000002765 0.000009512 52 8 -0.000021066 0.000001865 -0.000012563 53 8 -0.000002398 0.000021848 -0.000031002 54 8 -0.000015969 -0.000001175 0.000005630 55 1 -0.000000216 -0.000000748 0.000002863 56 8 -0.000005162 0.000001567 0.000000547 57 1 0.000000315 -0.000001405 0.000005380 58 6 0.000004206 0.000010339 0.000050502 59 8 -0.000004706 0.000006784 -0.000012639 60 8 -0.000010781 -0.000009007 -0.000031653 61 6 0.000006064 -0.000004417 0.000001079 62 1 0.000004078 0.000001459 0.000001368 63 1 -0.000004089 -0.000002702 -0.000007133 64 1 -0.000005733 0.000000801 -0.000001568 65 6 -0.000001000 -0.000028288 0.000004842 66 6 0.000011022 0.000004975 0.000010806 67 6 -0.000001547 -0.000007760 -0.000006385 68 6 -0.000016772 0.000009015 0.000009739 69 6 0.000013627 -0.000033991 0.000023581 70 1 0.000001335 0.000010754 0.000006691 71 1 -0.000006375 -0.000000156 0.000000730 72 1 0.000006882 -0.000003030 0.000002672 73 1 0.000001055 0.000006487 0.000004604 74 1 -0.000007891 0.000004560 -0.000005310 75 8 -0.000014431 -0.000000298 0.000006338 76 8 -0.000002354 -0.000007166 -0.000015222 77 1 0.000004678 0.000000711 0.000003270 78 8 0.000010945 0.000007940 0.000010604 79 1 -0.000003275 -0.000001232 -0.000018168 80 8 0.000014494 -0.000000459 -0.000000308 81 1 0.000002642 -0.000001051 0.000001273 82 6 0.000015091 -0.000026401 -0.000035252 83 8 -0.000005145 0.000025988 0.000018972 84 8 -0.000005676 0.000007786 -0.000000102 85 1 0.000009136 -0.000000644 0.000006925 86 6 0.000001055 -0.000012982 0.000001895 87 1 0.000005479 0.000000126 -0.000002050 88 1 0.000001501 0.000002702 0.000007567 89 1 -0.000004671 0.000001056 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059385 RMS 0.000011490 Leave Link 716 at Thu Mar 27 07:29:20 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 0.000043516 RMS 0.000006459 Search for a local minimum. Step number 32 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .64589D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -1.29D-07 DEPred=-1.22D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.56D-03 DXMaxT set to 5.80D-01 ITU= 0 0 0 0 0 0 1 1 1 0 1 0 1 1 0 1 0 1 0 -1 ITU= 1 1 1 1 0 -1 1 0 0 -1 1 0 Eigenvalues --- 0.00061 0.00196 0.00248 0.00352 0.00469 Eigenvalues --- 0.00549 0.00599 0.00601 0.00634 0.00807 Eigenvalues --- 0.00876 0.00941 0.01056 0.01080 0.01109 Eigenvalues --- 0.01262 0.01283 0.01294 0.01325 0.01397 Eigenvalues --- 0.01432 0.01469 0.01527 0.01529 0.01552 Eigenvalues --- 0.01564 0.01631 0.01782 0.01836 0.01973 Eigenvalues --- 0.02032 0.02116 0.02159 0.02174 0.02229 Eigenvalues --- 0.02276 0.02584 0.03025 0.03103 0.03174 Eigenvalues --- 0.03454 0.03534 0.03693 0.03841 0.04135 Eigenvalues --- 0.04170 0.04280 0.04359 0.04440 0.04543 Eigenvalues --- 0.04579 0.04662 0.04701 0.04766 0.04841 Eigenvalues --- 0.04915 0.04949 0.05001 0.05027 0.05144 Eigenvalues --- 0.05331 0.05378 0.05471 0.05505 0.05557 Eigenvalues --- 0.05628 0.05732 0.05781 0.05811 0.05983 Eigenvalues --- 0.06053 0.06074 0.06203 0.06355 0.06439 Eigenvalues --- 0.06481 0.06590 0.06698 0.06751 0.06815 Eigenvalues --- 0.06892 0.07027 0.07071 0.07189 0.07315 Eigenvalues --- 0.07483 0.07610 0.07737 0.07868 0.07970 Eigenvalues --- 0.08075 0.08563 0.08724 0.09165 0.09584 Eigenvalues --- 0.09662 0.09928 0.10240 0.10258 0.10277 Eigenvalues --- 0.10468 0.10672 0.10705 0.10722 0.11498 Eigenvalues --- 0.11623 0.12087 0.12298 0.12768 0.13305 Eigenvalues --- 0.13564 0.14731 0.15863 0.15925 0.15960 Eigenvalues --- 0.15978 0.15998 0.16000 0.16005 0.16006 Eigenvalues --- 0.16011 0.16017 0.16032 0.16035 0.16044 Eigenvalues --- 0.16056 0.16074 0.16151 0.16194 0.16294 Eigenvalues --- 0.16492 0.16763 0.16840 0.17080 0.17185 Eigenvalues --- 0.17725 0.18246 0.18649 0.18761 0.19163 Eigenvalues --- 0.19447 0.19763 0.20092 0.20277 0.20556 Eigenvalues --- 0.20943 0.21007 0.21409 0.21784 0.22055 Eigenvalues --- 0.22850 0.23379 0.23561 0.23969 0.24621 Eigenvalues --- 0.24984 0.24994 0.25002 0.25019 0.25066 Eigenvalues --- 0.25147 0.25305 0.25396 0.25709 0.26183 Eigenvalues --- 0.26666 0.26830 0.27096 0.27377 0.27449 Eigenvalues --- 0.27579 0.27656 0.27892 0.28042 0.28438 Eigenvalues --- 0.28689 0.29027 0.29669 0.30174 0.30380 Eigenvalues --- 0.30503 0.30562 0.30572 0.30644 0.30656 Eigenvalues --- 0.30683 0.30733 0.30766 0.30849 0.30915 Eigenvalues --- 0.31005 0.31076 0.31144 0.31190 0.31222 Eigenvalues --- 0.31310 0.31488 0.31603 0.31764 0.31779 Eigenvalues --- 0.31800 0.31864 0.31919 0.31928 0.31935 Eigenvalues --- 0.31940 0.32155 0.32200 0.32267 0.33477 Eigenvalues --- 0.34174 0.35601 0.36283 0.37098 0.37555 Eigenvalues --- 0.38032 0.38254 0.38996 0.39646 0.40497 Eigenvalues --- 0.40820 0.40894 0.41060 0.41073 0.41572 Eigenvalues --- 0.42155 0.42337 0.42677 0.42791 0.42991 Eigenvalues --- 0.43370 0.44063 0.44264 0.44385 0.44607 Eigenvalues --- 0.45380 0.46608 0.47451 0.50902 0.51383 Eigenvalues --- 0.52300 0.52423 0.52997 0.53146 0.53307 Eigenvalues --- 0.53532 0.53564 0.53886 0.54093 0.54115 Eigenvalues --- 0.54186 0.54274 0.55292 0.56038 0.67395 Eigenvalues --- 0.70235 0.88570 0.88825 0.89971 0.90076 Eigenvalues --- 1.12505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-3.48949154D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.23D-07 SmlDif= 1.00D-05 RMS Error= 0.1604206117D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.15766 -0.00111 -0.15765 -0.11044 0.11155 Iteration 1 RMS(Cart)= 0.00071486 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 2.64D-03 DCOld= 1.00D+10 DXMaxT= 5.80D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R2 2.59797 -0.00001 0.00000 -0.00001 -0.00001 2.59797 R3 2.82519 0.00001 0.00000 0.00001 0.00001 2.82520 R4 2.88252 0.00000 -0.00001 0.00000 -0.00001 2.88251 R5 2.07417 -0.00001 0.00000 -0.00001 -0.00001 2.07417 R6 2.75170 0.00000 0.00000 0.00000 0.00000 2.75169 R7 2.60537 0.00000 -0.00001 -0.00001 -0.00002 2.60536 R8 2.92574 -0.00001 0.00000 -0.00001 -0.00002 2.92572 R9 2.06835 -0.00001 -0.00001 -0.00001 -0.00002 2.06833 R10 2.67373 -0.00001 -0.00001 -0.00002 -0.00003 2.67370 R11 2.84134 -0.00001 0.00000 -0.00001 0.00000 2.84134 R12 2.07900 0.00000 0.00000 -0.00001 -0.00001 2.07899 R13 2.70067 0.00003 0.00000 0.00003 0.00004 2.70071 R14 2.04761 -0.00001 0.00000 -0.00001 -0.00001 2.04760 R15 2.71880 0.00000 -0.00001 -0.00001 -0.00002 2.71879 R16 1.83566 0.00000 0.00000 0.00000 0.00000 1.83566 R17 1.83606 0.00000 0.00000 0.00000 0.00000 1.83607 R18 2.54376 0.00000 0.00000 0.00000 0.00001 2.54377 R19 2.29092 -0.00002 0.00000 -0.00001 -0.00002 2.29091 R20 2.72057 0.00000 0.00000 0.00000 0.00000 2.72057 R21 2.06537 0.00000 -0.00001 -0.00001 -0.00001 2.06536 R22 2.06496 -0.00001 -0.00001 -0.00001 -0.00002 2.06495 R23 2.05881 -0.00001 -0.00001 -0.00001 -0.00002 2.05880 R24 2.91122 -0.00001 -0.00001 -0.00005 -0.00006 2.91116 R25 2.07149 -0.00001 -0.00001 -0.00001 -0.00002 2.07147 R26 2.70234 -0.00001 0.00000 -0.00001 0.00000 2.70233 R27 2.91121 -0.00001 0.00001 -0.00002 -0.00002 2.91119 R28 2.95150 -0.00002 0.00000 0.00000 0.00000 2.95150 R29 2.07141 -0.00001 0.00000 -0.00001 -0.00001 2.07140 R30 2.70453 0.00001 0.00000 0.00001 0.00001 2.70453 R31 2.64724 -0.00001 -0.00001 -0.00002 -0.00003 2.64720 R32 2.92362 0.00002 0.00000 -0.00002 -0.00003 2.92359 R33 2.06681 -0.00001 -0.00001 -0.00001 -0.00002 2.06680 R34 2.69069 0.00000 0.00002 0.00001 0.00002 2.69071 R35 2.90191 0.00001 0.00001 0.00002 0.00003 2.90194 R36 2.08071 -0.00001 -0.00001 -0.00001 -0.00002 2.08068 R37 2.65379 0.00001 0.00000 0.00001 0.00001 2.65380 R38 2.06695 -0.00001 0.00000 -0.00001 -0.00002 2.06694 R39 2.70495 0.00000 0.00000 -0.00002 -0.00001 2.70493 R40 1.83374 0.00000 0.00000 -0.00001 -0.00001 1.83373 R41 1.84444 0.00000 0.00000 0.00000 0.00000 1.84444 R42 2.51287 0.00002 -0.00001 0.00001 0.00000 2.51287 R43 2.28919 -0.00004 0.00000 -0.00002 -0.00003 2.28916 R44 1.85883 -0.00001 0.00000 0.00000 0.00000 1.85883 R45 2.90998 -0.00001 -0.00001 -0.00002 -0.00003 2.90995 R46 2.07552 -0.00001 -0.00001 -0.00002 -0.00003 2.07549 R47 2.69599 0.00001 0.00002 0.00004 0.00006 2.69605 R48 2.87259 0.00000 -0.00001 0.00002 0.00001 2.87260 R49 2.92234 0.00000 0.00001 0.00001 0.00002 2.92236 R50 2.06647 -0.00001 -0.00001 -0.00001 -0.00002 2.06645 R51 2.68605 0.00000 -0.00001 0.00000 -0.00001 2.68604 R52 2.66106 -0.00002 0.00001 0.00001 0.00001 2.66107 R53 2.88981 0.00000 -0.00001 0.00000 -0.00001 2.88980 R54 2.07741 -0.00001 0.00000 -0.00001 -0.00001 2.07739 R55 2.67915 0.00001 0.00000 0.00002 0.00002 2.67917 R56 2.96666 0.00000 0.00002 0.00001 0.00003 2.96668 R57 2.08243 0.00000 0.00000 -0.00001 -0.00001 2.08242 R58 2.65562 -0.00001 -0.00001 -0.00001 -0.00002 2.65559 R59 2.05666 -0.00001 0.00000 -0.00001 -0.00002 2.05665 R60 2.71737 -0.00004 0.00000 -0.00003 -0.00003 2.71735 R61 1.84099 0.00000 0.00000 0.00000 0.00000 1.84100 R62 1.84807 0.00000 -0.00001 0.00000 -0.00001 1.84806 R63 2.52213 0.00001 -0.00001 0.00001 0.00001 2.52213 R64 2.29857 -0.00003 -0.00001 -0.00003 -0.00004 2.29854 R65 2.72901 0.00000 0.00000 0.00000 0.00000 2.72901 R66 2.05840 0.00000 -0.00001 -0.00001 -0.00001 2.05839 R67 2.06402 -0.00001 0.00000 -0.00001 -0.00001 2.06400 R68 2.06377 -0.00001 -0.00001 -0.00001 -0.00002 2.06376 R69 2.94469 0.00000 -0.00001 0.00000 -0.00001 2.94467 R70 2.06810 -0.00001 -0.00001 -0.00002 -0.00002 2.06807 R71 2.66590 0.00001 0.00002 0.00003 0.00005 2.66595 R72 2.89975 -0.00001 -0.00001 -0.00003 -0.00004 2.89971 R73 2.93704 0.00000 -0.00001 0.00003 0.00002 2.93706 R74 2.06462 -0.00001 -0.00001 -0.00002 -0.00003 2.06459 R75 2.73565 0.00001 0.00002 0.00005 0.00007 2.73572 R76 2.60092 -0.00001 -0.00001 -0.00003 -0.00004 2.60088 R77 2.90300 -0.00001 0.00000 -0.00003 -0.00004 2.90296 R78 2.07657 0.00000 -0.00001 -0.00002 -0.00002 2.07654 R79 2.69308 0.00001 0.00000 0.00002 0.00002 2.69310 R80 2.89341 0.00000 0.00000 0.00002 0.00002 2.89344 R81 2.07166 -0.00001 -0.00001 -0.00001 -0.00002 2.07164 R82 2.67276 0.00001 -0.00001 0.00000 -0.00001 2.67275 R83 2.07266 -0.00001 0.00000 -0.00002 -0.00002 2.07264 R84 1.84238 0.00000 0.00000 0.00000 0.00000 1.84238 R85 1.83641 0.00001 0.00000 0.00002 0.00002 1.83643 R86 1.85011 0.00000 0.00000 0.00000 0.00000 1.85011 R87 2.54863 -0.00003 0.00000 -0.00003 -0.00003 2.54860 R88 2.28749 0.00000 0.00000 0.00000 0.00000 2.28749 R89 2.72063 0.00001 0.00000 0.00001 0.00001 2.72064 R90 2.06474 -0.00001 -0.00001 -0.00001 -0.00002 2.06473 R91 2.05977 -0.00001 -0.00001 -0.00001 -0.00002 2.05976 R92 2.06655 -0.00001 0.00000 -0.00001 -0.00002 2.06654 A1 2.15324 0.00000 0.00000 0.00000 0.00000 2.15324 A2 2.13187 0.00000 0.00000 0.00000 0.00000 2.13187 A3 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A4 1.91913 0.00001 0.00002 0.00006 0.00009 1.91921 A5 1.89139 -0.00001 0.00000 -0.00002 -0.00002 1.89137 A6 1.94329 -0.00001 -0.00002 -0.00004 -0.00005 1.94324 A7 1.88482 0.00000 0.00000 -0.00001 -0.00001 1.88480 A8 1.96367 -0.00001 0.00000 -0.00002 -0.00002 1.96365 A9 1.85830 0.00001 0.00000 0.00002 0.00002 1.85831 A10 1.87702 0.00000 0.00000 0.00001 0.00002 1.87704 A11 1.89346 0.00000 -0.00001 0.00000 -0.00001 1.89346 A12 1.95730 0.00000 0.00000 -0.00001 0.00000 1.95730 A13 1.91398 0.00000 0.00001 0.00001 0.00001 1.91399 A14 1.95502 0.00000 -0.00001 -0.00001 -0.00001 1.95501 A15 1.86627 0.00000 0.00000 -0.00001 -0.00001 1.86626 A16 1.93285 0.00000 0.00000 0.00000 0.00000 1.93284 A17 1.87202 0.00000 -0.00001 -0.00001 -0.00002 1.87199 A18 1.94524 0.00000 0.00000 0.00001 0.00001 1.94525 A19 1.90624 0.00000 0.00001 0.00001 0.00001 1.90626 A20 1.86923 0.00000 0.00000 0.00000 0.00001 1.86924 A21 1.93866 0.00000 0.00000 -0.00001 -0.00001 1.93866 A22 2.12678 0.00000 0.00000 0.00000 0.00000 2.12678 A23 2.06612 0.00000 0.00000 0.00001 0.00001 2.06613 A24 2.09016 0.00000 0.00000 -0.00001 -0.00001 2.09015 A25 2.00478 0.00000 0.00000 0.00000 0.00000 2.00479 A26 2.05002 0.00001 0.00001 0.00002 0.00003 2.05005 A27 1.87983 0.00000 -0.00001 -0.00001 -0.00002 1.87981 A28 1.88194 0.00000 0.00001 -0.00001 -0.00001 1.88193 A29 1.94554 0.00000 0.00001 0.00001 0.00002 1.94556 A30 2.16252 0.00000 0.00000 0.00000 0.00000 2.16252 A31 2.17512 0.00000 -0.00001 -0.00001 -0.00002 2.17511 A32 2.01629 0.00000 0.00000 -0.00001 -0.00001 2.01628 A33 1.92538 0.00000 0.00000 0.00000 0.00000 1.92539 A34 1.92440 0.00000 0.00000 0.00000 0.00000 1.92439 A35 1.83709 0.00000 0.00000 0.00001 0.00002 1.83711 A36 1.90542 0.00000 0.00000 0.00000 -0.00001 1.90542 A37 1.93614 0.00000 0.00000 -0.00001 -0.00001 1.93613 A38 1.93486 0.00000 0.00000 0.00000 0.00000 1.93485 A39 1.88474 0.00000 -0.00002 -0.00003 -0.00005 1.88469 A40 1.96746 0.00000 0.00000 -0.00002 -0.00002 1.96744 A41 1.93074 0.00000 0.00002 0.00001 0.00003 1.93077 A42 1.83613 0.00000 -0.00002 0.00002 0.00000 1.83613 A43 1.85847 0.00001 0.00000 0.00006 0.00006 1.85853 A44 1.97804 0.00000 0.00001 -0.00003 -0.00002 1.97801 A45 1.89200 -0.00001 -0.00001 -0.00009 -0.00010 1.89190 A46 1.92748 0.00000 0.00000 0.00005 0.00005 1.92753 A47 1.95618 0.00001 0.00003 0.00010 0.00013 1.95631 A48 1.90270 0.00000 0.00000 -0.00003 -0.00003 1.90268 A49 1.85379 0.00000 0.00000 -0.00003 -0.00003 1.85376 A50 1.92923 -0.00001 -0.00003 -0.00001 -0.00004 1.92919 A51 1.92914 0.00000 0.00000 -0.00004 -0.00004 1.92910 A52 1.87268 0.00000 -0.00001 -0.00002 -0.00003 1.87265 A53 1.97535 0.00000 0.00002 0.00004 0.00006 1.97541 A54 1.90268 0.00000 -0.00001 0.00001 -0.00001 1.90268 A55 1.94370 0.00000 0.00000 0.00002 0.00002 1.94371 A56 1.83535 0.00000 0.00000 0.00000 0.00000 1.83535 A57 1.90676 0.00000 0.00000 -0.00006 -0.00006 1.90670 A58 1.86903 0.00000 0.00001 0.00001 0.00002 1.86905 A59 1.98911 0.00001 0.00000 0.00004 0.00004 1.98915 A60 1.84993 0.00001 0.00001 0.00003 0.00004 1.84997 A61 2.00159 -0.00001 0.00001 0.00003 0.00004 2.00163 A62 1.83589 0.00000 -0.00003 -0.00005 -0.00007 1.83582 A63 1.89033 0.00000 0.00000 -0.00005 -0.00004 1.89029 A64 1.92567 0.00000 0.00000 0.00001 0.00001 1.92568 A65 1.91319 0.00000 0.00000 0.00004 0.00005 1.91324 A66 1.89481 0.00000 0.00000 -0.00006 -0.00006 1.89475 A67 1.91030 0.00000 0.00000 0.00003 0.00002 1.91032 A68 1.92897 0.00000 0.00001 0.00002 0.00003 1.92900 A69 1.99526 0.00000 0.00002 0.00004 0.00006 1.99532 A70 2.12438 0.00001 0.00000 -0.00003 -0.00003 2.12435 A71 1.90417 0.00000 0.00003 0.00004 0.00007 1.90424 A72 1.91031 0.00000 -0.00001 0.00002 0.00001 1.91032 A73 2.04378 -0.00001 -0.00002 -0.00006 -0.00008 2.04370 A74 2.09344 0.00001 0.00001 0.00005 0.00006 2.09350 A75 2.14557 0.00000 0.00000 0.00001 0.00001 2.14559 A76 1.96613 -0.00001 -0.00002 -0.00009 -0.00011 1.96602 A77 1.87533 0.00000 0.00000 0.00000 0.00000 1.87534 A78 1.93481 0.00000 -0.00001 -0.00002 -0.00003 1.93478 A79 1.95704 0.00001 0.00000 0.00012 0.00012 1.95716 A80 1.91480 0.00000 0.00000 -0.00009 -0.00009 1.91472 A81 1.85793 0.00000 0.00001 -0.00003 -0.00002 1.85791 A82 1.92152 0.00000 -0.00001 0.00001 0.00000 1.92152 A83 1.93492 0.00000 0.00002 -0.00002 0.00000 1.93492 A84 1.97541 0.00001 -0.00002 0.00002 0.00000 1.97541 A85 1.84827 0.00000 0.00002 0.00001 0.00002 1.84829 A86 1.83018 0.00000 -0.00001 0.00001 0.00000 1.83019 A87 1.93378 0.00000 0.00000 -0.00001 -0.00002 1.93376 A88 1.94335 -0.00001 0.00000 0.00000 -0.00001 1.94335 A89 1.91774 -0.00001 0.00001 -0.00002 -0.00001 1.91774 A90 1.87286 0.00000 0.00000 -0.00002 -0.00001 1.87284 A91 1.95999 0.00000 0.00001 0.00004 0.00004 1.96003 A92 1.88965 0.00000 -0.00001 -0.00004 -0.00004 1.88961 A93 1.88425 0.00001 -0.00001 0.00008 0.00007 1.88433 A94 1.93839 0.00000 -0.00001 -0.00005 -0.00006 1.93833 A95 1.93263 0.00000 0.00001 0.00004 0.00004 1.93268 A96 1.88117 0.00000 0.00000 0.00000 0.00000 1.88118 A97 1.84715 0.00000 0.00000 -0.00002 -0.00003 1.84713 A98 1.88720 0.00000 -0.00001 -0.00002 -0.00003 1.88717 A99 1.96928 0.00000 0.00001 -0.00002 -0.00001 1.96927 A100 1.94480 0.00000 0.00000 0.00002 0.00002 1.94483 A101 1.89063 -0.00002 -0.00003 -0.00002 -0.00005 1.89058 A102 1.92351 0.00002 0.00005 0.00006 0.00010 1.92361 A103 1.92517 0.00000 0.00000 -0.00001 -0.00001 1.92517 A104 1.92132 0.00000 -0.00002 -0.00001 -0.00003 1.92129 A105 1.88379 0.00000 -0.00001 -0.00002 -0.00002 1.88376 A106 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A107 1.99013 -0.00001 -0.00001 -0.00002 -0.00004 1.99010 A108 2.07027 -0.00002 0.00001 -0.00002 -0.00001 2.07026 A109 1.87079 0.00000 -0.00002 0.00001 -0.00001 1.87078 A110 1.85071 -0.00001 -0.00003 -0.00002 -0.00006 1.85066 A111 1.97488 0.00000 0.00000 -0.00001 -0.00002 1.97486 A112 2.14865 0.00001 0.00000 0.00007 0.00007 2.14871 A113 2.15782 -0.00001 0.00000 -0.00004 -0.00004 2.15778 A114 2.02300 -0.00001 -0.00002 -0.00002 -0.00004 2.02296 A115 1.83461 0.00001 0.00000 0.00002 0.00002 1.83463 A116 1.92371 0.00000 -0.00001 -0.00002 -0.00003 1.92368 A117 1.92130 0.00000 0.00000 0.00001 0.00001 1.92130 A118 1.93804 0.00000 0.00000 -0.00002 -0.00002 1.93802 A119 1.93551 0.00000 0.00000 -0.00001 -0.00001 1.93550 A120 1.90979 0.00000 0.00001 0.00002 0.00002 1.90981 A121 1.88292 0.00000 0.00001 -0.00001 -0.00001 1.88291 A122 1.97827 -0.00001 0.00000 0.00002 0.00002 1.97829 A123 1.90899 0.00000 0.00001 0.00000 0.00001 1.90900 A124 1.84534 0.00000 -0.00001 -0.00008 -0.00009 1.84526 A125 1.88426 0.00000 0.00001 0.00003 0.00004 1.88429 A126 1.95926 0.00001 -0.00001 0.00003 0.00002 1.95928 A127 1.93403 0.00000 0.00002 0.00005 0.00006 1.93409 A128 1.90827 0.00001 0.00000 0.00004 0.00003 1.90830 A129 1.95662 0.00000 -0.00001 -0.00001 -0.00002 1.95660 A130 1.88756 -0.00001 -0.00001 -0.00005 -0.00006 1.88750 A131 1.88511 0.00000 0.00001 0.00000 0.00001 1.88512 A132 1.89046 0.00000 0.00001 -0.00003 -0.00003 1.89044 A133 1.94172 0.00000 0.00000 0.00001 0.00001 1.94173 A134 1.89876 0.00000 -0.00001 -0.00002 -0.00002 1.89874 A135 1.89152 0.00001 0.00000 0.00008 0.00008 1.89160 A136 1.90711 0.00000 0.00001 0.00001 0.00002 1.90714 A137 1.91036 -0.00001 -0.00001 -0.00004 -0.00005 1.91031 A138 1.91418 0.00000 0.00001 -0.00005 -0.00004 1.91414 A139 1.92267 0.00001 0.00001 0.00003 0.00004 1.92271 A140 1.86188 0.00000 0.00000 0.00000 0.00000 1.86188 A141 1.94866 0.00000 0.00002 0.00000 0.00002 1.94868 A142 1.85557 0.00000 -0.00001 -0.00001 -0.00002 1.85556 A143 2.02409 -0.00001 -0.00002 -0.00001 -0.00003 2.02406 A144 1.83945 0.00000 -0.00001 -0.00001 -0.00002 1.83943 A145 1.87367 0.00001 0.00000 0.00004 0.00004 1.87371 A146 1.96793 -0.00002 0.00000 0.00002 0.00002 1.96795 A147 1.89940 0.00000 0.00000 -0.00004 -0.00004 1.89936 A148 1.86887 0.00001 0.00000 0.00003 0.00004 1.86890 A149 1.92181 0.00000 0.00000 0.00000 0.00001 1.92181 A150 1.93107 0.00000 -0.00001 -0.00005 -0.00006 1.93101 A151 2.01437 0.00000 0.00000 0.00003 0.00003 2.01440 A152 1.85787 0.00000 0.00001 -0.00001 0.00000 1.85787 A153 1.85451 0.00000 -0.00001 -0.00001 -0.00001 1.85449 A154 1.88747 0.00000 0.00000 0.00001 0.00001 1.88748 A155 1.91823 0.00002 0.00001 0.00003 0.00004 1.91828 A156 2.19673 -0.00002 -0.00001 -0.00005 -0.00006 2.19667 A157 2.16783 0.00000 0.00001 0.00001 0.00002 2.16784 A158 2.01577 0.00000 -0.00001 -0.00001 -0.00001 2.01576 A159 1.92643 0.00000 0.00000 0.00000 0.00000 1.92643 A160 1.84241 0.00000 0.00000 0.00002 0.00002 1.84243 A161 1.92793 0.00000 -0.00001 -0.00002 -0.00002 1.92791 A162 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A163 1.90281 0.00000 0.00000 -0.00001 -0.00001 1.90281 A164 1.93094 0.00000 0.00000 0.00001 0.00001 1.93094 D1 -0.01373 0.00000 -0.00002 -0.00010 -0.00012 -0.01385 D2 3.11070 0.00000 -0.00001 -0.00002 -0.00002 3.11068 D3 3.11112 -0.00001 -0.00001 -0.00012 -0.00013 3.11099 D4 -0.04764 0.00000 0.00000 -0.00003 -0.00003 -0.04767 D5 -0.34579 0.00000 0.00001 0.00005 0.00006 -0.34573 D6 2.81138 0.00000 0.00001 0.00006 0.00007 2.81145 D7 3.11225 0.00001 0.00006 0.00003 0.00008 3.11233 D8 -0.02926 -0.00001 -0.00005 -0.00003 -0.00009 -0.02934 D9 -0.04471 0.00001 0.00006 0.00001 0.00007 -0.04464 D10 3.09697 -0.00001 -0.00005 -0.00005 -0.00010 3.09687 D11 0.92155 0.00000 0.00000 0.00001 0.00001 0.92156 D12 -1.14741 0.00000 0.00000 -0.00001 -0.00001 -1.14742 D13 3.07844 0.00000 0.00000 0.00001 0.00001 3.07845 D14 -1.13497 0.00000 0.00000 0.00000 -0.00001 -1.13498 D15 3.07926 0.00000 -0.00001 -0.00002 -0.00003 3.07922 D16 1.02192 0.00000 -0.00001 0.00000 -0.00001 1.02191 D17 3.11007 0.00000 0.00001 0.00000 0.00001 3.11008 D18 1.04111 0.00000 0.00000 -0.00001 -0.00001 1.04110 D19 -1.01622 0.00000 0.00000 0.00000 0.00001 -1.01621 D20 0.92391 0.00000 0.00000 0.00000 -0.00001 0.92390 D21 -1.15438 -0.00001 -0.00003 -0.00006 -0.00009 -1.15447 D22 3.01608 -0.00001 -0.00003 -0.00004 -0.00007 3.01601 D23 -2.78188 0.00000 -0.00003 -0.00002 -0.00005 -2.78194 D24 -0.61838 0.00001 -0.00002 0.00002 0.00000 -0.61838 D25 1.44308 0.00001 -0.00002 0.00001 -0.00002 1.44307 D26 0.78013 0.00000 0.00000 -0.00003 -0.00004 0.78009 D27 2.85874 0.00000 0.00000 -0.00003 -0.00003 2.85871 D28 -1.29892 0.00000 0.00000 -0.00005 -0.00005 -1.29897 D29 2.83584 0.00000 -0.00001 -0.00002 -0.00003 2.83581 D30 -1.36873 0.00000 0.00000 -0.00002 -0.00003 -1.36876 D31 0.75679 0.00000 -0.00001 -0.00003 -0.00004 0.75675 D32 -1.37816 0.00000 0.00000 -0.00003 -0.00004 -1.37819 D33 0.70046 0.00000 0.00000 -0.00003 -0.00004 0.70042 D34 2.82598 0.00000 -0.00001 -0.00005 -0.00005 2.82593 D35 -0.74079 0.00000 -0.00001 0.00003 0.00002 -0.74078 D36 1.37173 0.00000 -0.00001 0.00004 0.00003 1.37176 D37 -2.81422 0.00000 0.00000 0.00004 0.00003 -2.81419 D38 -0.23187 0.00000 0.00001 0.00009 0.00011 -0.23177 D39 2.92711 0.00000 0.00000 0.00001 0.00000 2.92712 D40 -2.28972 0.00000 0.00002 0.00011 0.00013 -2.28959 D41 0.86927 0.00000 0.00001 0.00002 0.00003 0.86930 D42 1.89247 0.00000 0.00002 0.00011 0.00012 1.89259 D43 -1.23173 0.00000 0.00000 0.00002 0.00002 -1.23171 D44 -1.22558 0.00000 -0.00003 -0.00017 -0.00020 -1.22578 D45 2.94107 0.00000 -0.00003 -0.00018 -0.00021 2.94086 D46 0.86086 0.00000 -0.00004 -0.00019 -0.00023 0.86063 D47 2.38729 0.00000 -0.00004 0.00039 0.00035 2.38764 D48 -1.82416 0.00000 -0.00004 0.00030 0.00026 -1.82391 D49 0.30403 0.00000 -0.00003 0.00036 0.00033 0.30436 D50 -3.13208 -0.00001 -0.00005 -0.00005 -0.00010 -3.13218 D51 0.00942 0.00001 0.00006 0.00001 0.00007 0.00949 D52 -1.06550 0.00000 -0.00001 -0.00005 -0.00007 -1.06557 D53 1.04043 0.00000 -0.00002 -0.00006 -0.00007 1.04036 D54 3.12804 0.00000 -0.00002 -0.00005 -0.00007 3.12797 D55 -2.75986 0.00000 -0.00005 0.00003 -0.00002 -2.75988 D56 1.43215 0.00000 -0.00004 0.00007 0.00003 1.43218 D57 -0.67478 0.00000 -0.00005 0.00007 0.00002 -0.67475 D58 1.50259 0.00000 -0.00001 0.00003 0.00002 1.50261 D59 -0.58859 0.00000 -0.00001 0.00008 0.00007 -0.58852 D60 -2.69552 0.00000 -0.00001 0.00008 0.00006 -2.69545 D61 -0.73244 0.00000 -0.00004 0.00008 0.00004 -0.73240 D62 -2.82362 0.00000 -0.00004 0.00013 0.00009 -2.82353 D63 1.35264 0.00000 -0.00004 0.00013 0.00008 1.35272 D64 -0.54107 0.00000 0.00002 -0.00012 -0.00010 -0.54117 D65 -2.59073 0.00001 0.00005 -0.00008 -0.00003 -2.59075 D66 1.66894 0.00000 0.00005 -0.00014 -0.00009 1.66885 D67 2.33332 0.00000 0.00014 0.00004 0.00018 2.33350 D68 -0.83743 0.00000 0.00001 0.00007 0.00008 -0.83735 D69 -1.90620 0.00000 0.00014 0.00004 0.00018 -1.90602 D70 1.20624 -0.00001 0.00001 0.00007 0.00007 1.20631 D71 0.10406 0.00000 0.00012 0.00008 0.00020 0.10426 D72 -3.06668 0.00000 -0.00001 0.00011 0.00010 -3.06658 D73 1.55102 0.00000 0.00004 0.00039 0.00043 1.55145 D74 -0.52161 0.00000 0.00006 0.00041 0.00047 -0.52114 D75 -2.53828 0.00000 0.00006 0.00041 0.00046 -2.53782 D76 -0.53239 0.00000 0.00004 0.00045 0.00049 -0.53190 D77 -2.60502 0.00000 0.00006 0.00048 0.00054 -2.60449 D78 1.66149 0.00001 0.00005 0.00047 0.00053 1.66202 D79 -2.69174 0.00000 0.00006 0.00035 0.00041 -2.69134 D80 1.51881 0.00000 0.00008 0.00037 0.00045 1.51926 D81 -0.49786 0.00000 0.00007 0.00037 0.00044 -0.49741 D82 1.15023 0.00000 -0.00003 -0.00013 -0.00017 1.15006 D83 -0.92670 0.00001 -0.00003 -0.00003 -0.00006 -0.92676 D84 -2.95812 0.00001 -0.00002 0.00003 0.00001 -2.95811 D85 1.84976 0.00000 -0.00022 -0.00013 -0.00035 1.84941 D86 -2.37018 0.00000 -0.00021 -0.00021 -0.00042 -2.37060 D87 -0.30861 -0.00001 -0.00022 -0.00027 -0.00049 -0.30910 D88 -0.54434 0.00000 -0.00002 -0.00047 -0.00050 -0.54484 D89 1.45183 0.00000 -0.00001 -0.00046 -0.00047 1.45135 D90 -2.80872 0.00000 -0.00004 -0.00049 -0.00053 -2.80926 D91 1.50995 0.00000 -0.00004 -0.00052 -0.00056 1.50940 D92 -2.77706 0.00000 -0.00003 -0.00050 -0.00053 -2.77759 D93 -0.75443 0.00000 -0.00006 -0.00053 -0.00059 -0.75502 D94 -2.75594 0.00000 -0.00005 -0.00051 -0.00056 -2.75650 D95 -0.75977 0.00000 -0.00004 -0.00049 -0.00053 -0.76030 D96 1.26286 0.00000 -0.00007 -0.00052 -0.00059 1.26227 D97 -1.52820 0.00000 -0.00025 -0.00133 -0.00158 -1.52978 D98 0.65787 0.00000 -0.00023 -0.00134 -0.00157 0.65630 D99 2.71622 0.00000 -0.00025 -0.00132 -0.00157 2.71465 D100 -0.94255 0.00000 0.00001 0.00033 0.00035 -0.94220 D101 1.12645 0.00000 0.00001 0.00025 0.00026 1.12671 D102 -3.06140 0.00000 0.00001 0.00026 0.00026 -3.06113 D103 -2.95104 0.00001 0.00000 0.00033 0.00034 -2.95070 D104 -0.88204 0.00000 0.00000 0.00025 0.00025 -0.88179 D105 1.21330 0.00000 0.00000 0.00026 0.00025 1.21355 D106 1.31500 0.00001 0.00002 0.00036 0.00038 1.31538 D107 -2.89919 0.00001 0.00002 0.00027 0.00029 -2.89890 D108 -0.80385 0.00001 0.00002 0.00028 0.00030 -0.80355 D109 1.34051 0.00000 -0.00012 -0.00030 -0.00042 1.34009 D110 -0.87551 0.00000 -0.00013 -0.00027 -0.00041 -0.87591 D111 -2.90076 0.00000 -0.00013 -0.00030 -0.00043 -2.90118 D112 2.25224 -0.00001 0.00006 0.00005 0.00011 2.25235 D113 -1.92800 -0.00001 0.00004 0.00007 0.00011 -1.92789 D114 0.19398 0.00000 0.00008 0.00009 0.00017 0.19416 D115 -0.01950 0.00000 -0.00004 0.00002 -0.00002 -0.01952 D116 -3.13100 0.00001 0.00009 0.00000 0.00008 -3.13091 D117 -2.76397 0.00001 -0.00001 0.00005 0.00004 -2.76393 D118 1.41491 -0.00001 -0.00004 -0.00001 -0.00004 1.41487 D119 -0.67948 0.00000 -0.00002 0.00002 -0.00001 -0.67949 D120 1.42705 0.00001 -0.00001 0.00017 0.00016 1.42721 D121 -0.67725 0.00000 -0.00004 0.00012 0.00008 -0.67717 D122 -2.77165 0.00000 -0.00003 0.00014 0.00011 -2.77154 D123 -0.72831 0.00001 0.00001 0.00008 0.00009 -0.72823 D124 -2.83262 -0.00001 -0.00002 0.00003 0.00001 -2.83261 D125 1.35617 0.00000 -0.00001 0.00005 0.00004 1.35621 D126 1.18364 0.00000 0.00007 0.00007 0.00015 1.18379 D127 -0.88478 0.00000 0.00007 0.00014 0.00021 -0.88456 D128 -2.92390 0.00000 0.00006 0.00022 0.00029 -2.92361 D129 2.45059 0.00000 -0.00003 -0.00001 -0.00004 2.45055 D130 -0.75417 0.00001 -0.00006 0.00023 0.00017 -0.75399 D131 -1.78650 0.00000 -0.00001 0.00004 0.00002 -1.78648 D132 1.29193 0.00001 -0.00004 0.00028 0.00023 1.29216 D133 0.28778 -0.00001 -0.00001 -0.00009 -0.00009 0.28769 D134 -2.91697 0.00000 -0.00004 0.00016 0.00012 -2.91685 D135 1.44601 0.00000 0.00003 0.00023 0.00026 1.44627 D136 -0.60483 0.00000 0.00003 0.00029 0.00032 -0.60450 D137 -2.73969 0.00001 0.00003 0.00035 0.00038 -2.73931 D138 -0.60482 0.00000 0.00004 0.00022 0.00026 -0.60456 D139 -2.65565 0.00000 0.00004 0.00028 0.00032 -2.65533 D140 1.49267 0.00000 0.00004 0.00033 0.00038 1.49305 D141 -2.73857 0.00000 0.00005 0.00021 0.00025 -2.73832 D142 1.49377 0.00000 0.00004 0.00027 0.00031 1.49409 D143 -0.64109 0.00001 0.00005 0.00032 0.00037 -0.64072 D144 -0.48664 0.00000 -0.00006 -0.00023 -0.00029 -0.48693 D145 -2.59782 0.00000 -0.00007 -0.00022 -0.00029 -2.59810 D146 1.59315 0.00001 -0.00006 -0.00021 -0.00026 1.59289 D147 -2.68149 0.00000 0.00004 0.00010 0.00013 -2.68136 D148 -0.58215 0.00000 0.00007 0.00007 0.00014 -0.58201 D149 1.44759 -0.00001 0.00005 0.00008 0.00012 1.44772 D150 1.02401 0.00000 -0.00001 -0.00002 -0.00003 1.02398 D151 3.08499 0.00000 -0.00002 -0.00001 -0.00004 3.08496 D152 -1.11555 0.00000 -0.00002 0.00000 -0.00002 -1.11558 D153 3.06437 0.00000 0.00000 -0.00007 -0.00007 3.06429 D154 -1.15784 0.00000 -0.00002 -0.00007 -0.00008 -1.15792 D155 0.92480 0.00000 -0.00002 -0.00005 -0.00007 0.92473 D156 -1.11883 0.00000 -0.00002 -0.00010 -0.00013 -1.11895 D157 0.94216 0.00000 -0.00004 -0.00010 -0.00014 0.94202 D158 3.02479 0.00000 -0.00004 -0.00009 -0.00012 3.02467 D159 0.84996 0.00000 -0.00019 -0.00038 -0.00057 0.84938 D160 2.96675 0.00000 -0.00018 -0.00033 -0.00050 2.96625 D161 -1.24731 0.00000 -0.00020 -0.00035 -0.00055 -1.24785 D162 -2.46222 0.00000 0.00004 -0.00014 -0.00010 -2.46233 D163 -0.37783 0.00000 0.00002 -0.00013 -0.00012 -0.37795 D164 1.69522 0.00000 0.00000 -0.00016 -0.00016 1.69505 D165 1.76366 0.00001 0.00004 -0.00016 -0.00012 1.76354 D166 -2.43514 0.00000 0.00002 -0.00015 -0.00013 -2.43527 D167 -0.36209 0.00000 0.00000 -0.00018 -0.00017 -0.36227 D168 -0.39544 0.00000 0.00004 -0.00016 -0.00012 -0.39556 D169 1.68895 0.00000 0.00002 -0.00015 -0.00013 1.68882 D170 -2.52119 0.00000 0.00001 -0.00018 -0.00017 -2.52137 D171 3.10011 0.00000 0.00018 0.00015 0.00033 3.10044 D172 0.98406 0.00000 0.00017 0.00012 0.00030 0.98436 D173 -1.14288 0.00000 0.00018 0.00014 0.00033 -1.14255 D174 2.74577 0.00000 0.00001 -0.00006 -0.00005 2.74572 D175 -1.48331 0.00000 0.00001 0.00002 0.00003 -1.48327 D176 0.66615 -0.00001 0.00000 -0.00006 -0.00006 0.66609 D177 3.10867 0.00000 -0.00004 0.00003 -0.00001 3.10866 D178 0.03062 -0.00001 -0.00001 -0.00022 -0.00022 0.03040 D179 3.13699 0.00000 -0.00005 -0.00015 -0.00020 3.13680 D180 -1.05661 0.00000 -0.00005 -0.00017 -0.00022 -1.05683 D181 1.05167 0.00000 -0.00005 -0.00016 -0.00020 1.05146 D182 -2.56191 -0.00001 0.00004 0.00029 0.00033 -2.56158 D183 1.60373 0.00000 0.00003 0.00022 0.00026 1.60398 D184 -0.49673 0.00000 0.00004 0.00027 0.00031 -0.49642 D185 1.68421 0.00000 0.00004 0.00039 0.00043 1.68464 D186 -0.43334 0.00001 0.00004 0.00032 0.00036 -0.43297 D187 -2.53379 0.00001 0.00005 0.00036 0.00041 -2.53338 D188 -0.51656 -0.00001 0.00005 0.00032 0.00037 -0.51618 D189 -2.63411 0.00001 0.00005 0.00026 0.00031 -2.63380 D190 1.54862 0.00000 0.00006 0.00030 0.00035 1.54898 D191 -0.68479 0.00000 -0.00003 -0.00020 -0.00024 -0.68503 D192 -2.74380 0.00000 -0.00003 -0.00015 -0.00018 -2.74399 D193 1.48900 0.00000 -0.00003 -0.00015 -0.00018 1.48882 D194 -1.41100 0.00000 -0.00016 0.00025 0.00009 -1.41091 D195 1.70122 0.00000 0.00002 0.00018 0.00021 1.70143 D196 0.63351 0.00000 -0.00015 0.00026 0.00011 0.63361 D197 -2.53745 0.00000 0.00004 0.00019 0.00023 -2.53723 D198 2.66057 0.00000 -0.00016 0.00020 0.00004 2.66061 D199 -0.51039 0.00000 0.00003 0.00013 0.00016 -0.51023 D200 1.71665 0.00000 0.00002 0.00035 0.00037 1.71702 D201 -0.38511 0.00000 0.00001 0.00033 0.00035 -0.38477 D202 -2.46545 0.00000 0.00001 0.00036 0.00036 -2.46509 D203 -0.36227 0.00000 0.00003 0.00036 0.00039 -0.36188 D204 -2.46403 0.00000 0.00002 0.00035 0.00037 -2.46366 D205 1.73882 0.00000 0.00001 0.00037 0.00038 1.73920 D206 -2.45896 0.00000 0.00003 0.00038 0.00041 -2.45855 D207 1.72247 0.00000 0.00002 0.00036 0.00039 1.72286 D208 -0.35787 0.00000 0.00002 0.00039 0.00041 -0.35746 D209 1.12271 0.00000 0.00000 -0.00017 -0.00017 1.12255 D210 -0.98475 -0.00001 -0.00001 -0.00021 -0.00023 -0.98498 D211 -3.02368 0.00000 -0.00002 -0.00017 -0.00019 -3.02387 D212 0.58814 0.00000 -0.00001 -0.00023 -0.00024 0.58790 D213 2.72379 0.00000 0.00000 -0.00017 -0.00017 2.72362 D214 -1.51889 -0.00001 0.00000 -0.00025 -0.00025 -1.51914 D215 -0.69884 0.00000 -0.00002 -0.00025 -0.00027 -0.69911 D216 1.30807 0.00000 -0.00002 -0.00025 -0.00027 1.30780 D217 -2.97413 0.00000 -0.00002 -0.00026 -0.00028 -2.97442 D218 1.39799 0.00000 -0.00002 -0.00025 -0.00028 1.39771 D219 -2.87829 0.00000 -0.00002 -0.00025 -0.00028 -2.87856 D220 -0.87731 0.00000 -0.00003 -0.00026 -0.00029 -0.87760 D221 -2.78877 -0.00001 -0.00002 -0.00033 -0.00034 -2.78912 D222 -0.78186 0.00000 -0.00002 -0.00032 -0.00034 -0.78221 D223 1.21912 0.00000 -0.00002 -0.00034 -0.00036 1.21876 D224 -2.82622 0.00001 0.00014 0.00077 0.00091 -2.82531 D225 -0.70572 0.00001 0.00014 0.00081 0.00094 -0.70478 D226 1.38637 0.00001 0.00014 0.00077 0.00091 1.38729 D227 -0.94204 -0.00001 -0.00001 -0.00018 -0.00019 -0.94223 D228 1.11489 0.00000 -0.00001 -0.00009 -0.00010 1.11479 D229 -3.07376 0.00000 -0.00001 -0.00010 -0.00011 -3.07387 D230 -2.95294 -0.00001 -0.00001 -0.00019 -0.00020 -2.95314 D231 -0.89601 0.00000 -0.00001 -0.00011 -0.00011 -0.89612 D232 1.19853 0.00000 -0.00001 -0.00011 -0.00012 1.19841 D233 1.29242 -0.00001 0.00001 -0.00016 -0.00015 1.29227 D234 -2.93384 0.00000 0.00002 -0.00008 -0.00006 -2.93389 D235 -0.83930 0.00000 0.00002 -0.00009 -0.00007 -0.83936 D236 1.16382 0.00000 -0.00001 -0.00013 -0.00015 1.16367 D237 -1.05778 0.00000 -0.00004 -0.00017 -0.00020 -1.05798 D238 -3.10459 0.00000 -0.00001 -0.00014 -0.00015 -3.10474 D239 3.09102 0.00000 0.00005 -0.00014 -0.00009 3.09093 D240 -0.02180 0.00000 -0.00013 -0.00008 -0.00021 -0.02200 D241 1.04171 0.00000 -0.00002 0.00002 0.00000 1.04171 D242 3.13134 0.00000 -0.00002 0.00003 0.00001 3.13135 D243 -1.06394 0.00000 -0.00002 0.00004 0.00002 -1.06392 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002639 0.001800 NO RMS Displacement 0.000715 0.001200 YES Predicted change in Energy=-6.408493D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 07:29:21 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.379553 -0.197154 -0.770847 2 6 0 5.555859 0.758827 0.435036 3 6 0 5.808191 2.065297 -0.310743 4 6 0 7.341136 2.262426 -0.401410 5 6 0 8.020478 0.980534 -0.796344 6 1 0 5.364904 2.884344 0.264248 7 1 0 7.527199 3.023714 -1.173522 8 1 0 9.061455 0.993977 -1.096757 9 1 0 6.098514 0.761120 1.389106 10 8 0 6.071155 -0.337589 -0.372842 11 8 0 4.206603 0.525460 0.595822 12 8 0 5.195465 2.078379 -1.585981 13 1 0 5.342662 1.208925 -1.993388 14 8 0 7.892308 2.660072 0.855795 15 1 0 7.601640 3.569978 1.033558 16 6 0 8.036865 -1.469977 -1.198609 17 8 0 7.212305 -2.523830 -1.051999 18 8 0 9.170458 -1.536149 -1.623169 19 6 0 7.763252 -3.799607 -1.428142 20 1 0 8.036642 -3.797775 -2.486335 21 1 0 8.649871 -4.020412 -0.828815 22 1 0 6.972313 -4.522641 -1.231728 23 6 0 2.598790 0.218612 2.372381 24 6 0 1.436678 -0.255235 0.321989 25 6 0 2.307301 -1.500011 -0.041297 26 6 0 3.393644 -1.735038 1.034870 27 6 0 3.810260 -0.385119 1.636819 28 1 0 2.543224 -0.240259 3.366335 29 1 0 2.793296 -1.288843 -0.998062 30 1 0 2.921149 -2.299485 1.853686 31 1 0 4.635492 -0.518143 2.342258 32 1 0 1.909562 0.635159 -0.108235 33 8 0 1.355133 -0.099687 1.742350 34 8 0 0.155015 -0.327032 -0.238846 35 8 0 1.537149 -2.676245 -0.266515 36 1 0 1.399710 -3.132571 0.578758 37 8 0 4.460936 -2.538652 0.602160 38 1 0 5.053551 -2.012730 0.032197 39 6 0 2.799023 1.729202 2.598825 40 8 0 1.775040 2.526192 2.308119 41 8 0 3.844485 2.139277 3.052991 42 6 0 -2.068450 0.448961 0.271013 43 6 0 -3.607198 -1.012424 -0.826065 44 6 0 -3.082676 -2.046616 0.197078 45 6 0 -1.553460 -2.046161 0.199490 46 6 0 -0.998645 -0.621418 0.555687 47 1 0 -2.758504 0.460291 1.125394 48 1 0 -3.426428 -3.037065 -0.133563 49 1 0 -1.217916 -2.749417 0.978707 50 1 0 -0.750336 -0.573767 1.614240 51 1 0 -3.618546 -1.434000 -1.834990 52 8 0 -2.786677 0.144134 -0.923417 53 8 0 -4.910577 -0.682436 -0.407402 54 8 0 -3.522104 -1.769029 1.516126 55 1 0 -4.482632 -1.612247 1.472568 56 8 0 -1.167912 -2.476882 -1.081384 57 1 0 -0.190718 -2.441109 -1.095644 58 6 0 -1.472583 1.844481 0.180391 59 8 0 -2.018628 2.586508 -0.785289 60 8 0 -0.633257 2.260272 0.956353 61 6 0 -1.525511 3.939257 -0.896710 62 1 0 -2.077646 4.375279 -1.728276 63 1 0 -1.713780 4.487130 0.029217 64 1 0 -0.453022 3.931677 -1.102565 65 6 0 -7.281849 -0.490887 -0.823423 66 6 0 -6.942844 1.440097 0.589207 67 6 0 -5.864607 2.060320 -0.342645 68 6 0 -5.750017 1.277826 -1.659623 69 6 0 -5.855012 -0.225894 -1.390934 70 1 0 -7.939311 -0.729518 -1.665124 71 1 0 -4.895842 2.041826 0.175664 72 1 0 -6.626367 1.545036 -2.261621 73 1 0 -5.705448 -0.795328 -2.316317 74 1 0 -6.482005 0.793320 1.339502 75 8 0 -7.853864 0.637694 -0.199445 76 8 0 -7.673602 2.402495 1.248041 77 1 0 -7.746945 3.159322 0.637834 78 8 0 -6.233595 3.408204 -0.622001 79 1 0 -5.729022 3.670615 -1.409993 80 8 0 -4.631837 1.694753 -2.418737 81 1 0 -3.821169 1.443447 -1.930705 82 6 0 -7.241505 -1.710999 0.106241 83 8 0 -7.279184 -2.845147 -0.622574 84 8 0 -7.155727 -1.680255 1.313291 85 1 0 0.999312 2.033467 1.957360 86 6 0 -7.181335 -4.068740 0.129750 87 1 0 -8.003088 -4.141610 0.846128 88 1 0 -7.238693 -4.870234 -0.606704 89 1 0 -6.231968 -4.109862 0.670945 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1242428 0.0232892 0.0213903 Leave Link 202 at Thu Mar 27 07:29:21 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7761.6263376756 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 07:29:21 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 717 717 717 722 729 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 07:29:23 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 07:29:24 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= -0.000015 0.000042 -0.000011 Rot= 1.000000 0.000007 0.000003 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 07:29:25 2014, MaxMem= 1048576000 cpu: 14.7 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.98177861672 DIIS: error= 1.40D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98177861672 IErMin= 1 ErrMin= 1.40D-05 ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.407 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=1.89D-04 OVMax= 1.68D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.17D-06 CP: 1.00D+00 E= -2856.98178051346 Delta-E= -0.000001896742 Rises=F Damp=F DIIS: error= 2.65D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.98178051346 IErMin= 2 ErrMin= 2.65D-06 ErrMax= 2.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-01 0.105D+01 Coeff: -0.497D-01 0.105D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.25D-07 MaxDP=2.46D-05 DE=-1.90D-06 OVMax= 3.62D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.92D-07 CP: 1.00D+00 1.08D+00 E= -2856.98178051553 Delta-E= -0.000000002077 Rises=F Damp=F DIIS: error= 3.55D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.98178051553 IErMin= 2 ErrMin= 2.65D-06 ErrMax= 3.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-08 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-01 0.624D+00 0.421D+00 Coeff: -0.448D-01 0.624D+00 0.421D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=1.66D-05 DE=-2.08D-09 OVMax= 3.34D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.09D+00 5.25D-01 E= -2856.98178054103 Delta-E= -0.000000025497 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.98178054103 IErMin= 4 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-01 0.230D+00 0.220D+00 0.569D+00 Coeff: -0.188D-01 0.230D+00 0.220D+00 0.569D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.77D-08 MaxDP=9.01D-06 DE=-2.55D-08 OVMax= 1.46D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.57D-08 CP: 1.00D+00 1.09D+00 5.55D-01 7.23D-01 E= -2856.98178054178 Delta-E= -0.000000000744 Rises=F Damp=F DIIS: error= 9.68D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.98178054178 IErMin= 5 ErrMin= 9.68D-07 ErrMax= 9.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-10 BMatP= 1.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.671D-02 0.730D-01 0.921D-01 0.385D+00 0.457D+00 Coeff: -0.671D-02 0.730D-01 0.921D-01 0.385D+00 0.457D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=4.07D-06 DE=-7.44D-10 OVMax= 6.67D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.62D-08 CP: 1.00D+00 1.09D+00 5.58D-01 7.86D-01 5.95D-01 E= -2856.98178054214 Delta-E= -0.000000000366 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.98178054214 IErMin= 6 ErrMin= 1.97D-07 ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-11 BMatP= 4.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.765D-03 0.502D-02 0.158D-01 0.115D+00 0.242D+00 0.623D+00 Coeff: -0.765D-03 0.502D-02 0.158D-01 0.115D+00 0.242D+00 0.623D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=8.05D-09 MaxDP=8.32D-07 DE=-3.66D-10 OVMax= 1.32D-06 SCF Done: E(RB3LYP) = -2856.98178054 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0086 KE= 2.832511217111D+03 PE=-2.221606156889D+04 EE= 8.764942233557D+03 Leave Link 502 at Thu Mar 27 07:31:19 2014, MaxMem= 1048576000 cpu: 903.2 (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 Thu Mar 27 07:31:19 2014, MaxMem= 1048576000 cpu: 4.2 (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 Thu Mar 27 07:31:19 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 07:32:13 2014, MaxMem= 1048576000 cpu: 430.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.92737440D-01-1.19521428D+00-1.12521382D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016025 -0.000001652 -0.000000243 2 6 0.000001866 -0.000000917 -0.000004549 3 6 0.000012435 0.000010180 0.000001448 4 6 -0.000012790 -0.000009364 -0.000016739 5 6 0.000003336 0.000007961 0.000002216 6 1 0.000000393 0.000000689 -0.000002811 7 1 0.000000927 -0.000000797 -0.000000317 8 1 -0.000000179 0.000000947 0.000000465 9 1 -0.000005216 -0.000001961 -0.000001630 10 8 0.000016252 -0.000001833 0.000000496 11 8 -0.000006302 -0.000001481 0.000005627 12 8 -0.000005208 -0.000004676 -0.000000191 13 1 0.000000498 0.000001844 -0.000003725 14 8 0.000009352 0.000005422 0.000014874 15 1 -0.000001781 0.000001750 -0.000003135 16 6 0.000007473 -0.000007802 0.000002031 17 8 -0.000000109 -0.000000439 0.000000337 18 8 -0.000003315 0.000003675 -0.000000692 19 6 -0.000001611 0.000005796 0.000004627 20 1 0.000000377 -0.000001088 0.000000735 21 1 0.000000856 0.000000550 0.000000723 22 1 0.000000389 -0.000000516 0.000000711 23 6 -0.000013674 0.000011470 0.000003342 24 6 0.000002332 -0.000011581 -0.000023111 25 6 -0.000009970 0.000003025 0.000001090 26 6 -0.000002591 0.000001131 0.000012869 27 6 0.000004809 0.000010324 -0.000000725 28 1 0.000001475 0.000000513 0.000000029 29 1 0.000000079 -0.000000486 0.000000560 30 1 -0.000002531 0.000002590 -0.000004329 31 1 -0.000000244 -0.000002399 -0.000002760 32 1 0.000001788 -0.000005251 -0.000002521 33 8 0.000004430 0.000003531 0.000020193 34 8 0.000005764 0.000005560 0.000005499 35 8 -0.000009429 0.000006651 -0.000000557 36 1 0.000002770 0.000001012 -0.000001767 37 8 0.000008760 -0.000000569 -0.000005005 38 1 -0.000000515 0.000000426 0.000005372 39 6 0.000038632 -0.000015862 0.000004477 40 8 -0.000023897 0.000011444 -0.000011955 41 8 -0.000016382 -0.000002301 -0.000003312 42 6 0.000006229 -0.000007149 -0.000002297 43 6 0.000003134 0.000009136 0.000003745 44 6 -0.000002623 -0.000010056 0.000007437 45 6 0.000005210 0.000015593 0.000010720 46 6 -0.000007692 -0.000021210 -0.000008678 47 1 -0.000004748 0.000001295 0.000002351 48 1 0.000001211 0.000001521 -0.000001681 49 1 0.000000022 -0.000000696 -0.000002070 50 1 -0.000002585 0.000000900 0.000000535 51 1 0.000000418 -0.000003996 0.000003704 52 8 -0.000014490 0.000008680 -0.000006151 53 8 -0.000003000 0.000021656 -0.000020009 54 8 -0.000005131 0.000008010 -0.000002352 55 1 0.000000821 0.000000500 0.000004616 56 8 0.000009733 -0.000004476 -0.000002696 57 1 0.000002489 0.000000403 0.000000574 58 6 0.000016013 -0.000006406 0.000013855 59 8 -0.000015676 0.000011955 -0.000011834 60 8 -0.000002877 -0.000007316 -0.000002428 61 6 0.000002196 -0.000007471 -0.000001267 62 1 -0.000000583 0.000001092 -0.000002308 63 1 -0.000002394 0.000001369 -0.000003071 64 1 -0.000000175 0.000000579 -0.000000575 65 6 -0.000008388 -0.000003443 0.000003587 66 6 -0.000001395 -0.000004219 -0.000004103 67 6 0.000004741 -0.000005314 -0.000010583 68 6 -0.000018728 -0.000008293 0.000010838 69 6 0.000018239 -0.000023456 0.000018000 70 1 -0.000001749 0.000002939 0.000001356 71 1 0.000001510 -0.000001185 0.000002304 72 1 -0.000000936 -0.000003120 -0.000000393 73 1 -0.000000274 0.000002762 -0.000001625 74 1 0.000001995 0.000000125 -0.000000649 75 8 0.000002393 -0.000003096 0.000004280 76 8 -0.000007103 0.000000688 -0.000008014 77 1 0.000003869 0.000001704 0.000001164 78 8 0.000003773 0.000006657 0.000008537 79 1 -0.000002438 -0.000002884 -0.000008674 80 8 0.000016323 0.000005637 0.000001707 81 1 0.000003033 -0.000003938 -0.000001475 82 6 -0.000003377 -0.000017013 -0.000028500 83 8 0.000001062 0.000016921 0.000012219 84 8 0.000003834 0.000001532 0.000007761 85 1 0.000002496 0.000005392 0.000005678 86 6 -0.000000094 -0.000006688 0.000002706 87 1 0.000000571 -0.000000559 0.000001238 88 1 0.000001306 0.000000080 0.000002112 89 1 0.000000611 -0.000000659 0.000002763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038632 RMS 0.000007736 Leave Link 716 at Thu Mar 27 07:32:13 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033975 RMS 0.000004711 Search for a local minimum. Step number 33 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47115D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -7.70D-08 DEPred=-6.41D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 4.99D-03 DXMaxT set to 5.80D-01 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 0 1 1 0 1 0 1 0 ITU= -1 1 1 1 1 0 -1 1 0 0 -1 1 0 Eigenvalues --- 0.00073 0.00184 0.00257 0.00325 0.00448 Eigenvalues --- 0.00548 0.00601 0.00621 0.00638 0.00818 Eigenvalues --- 0.00879 0.00941 0.01053 0.01076 0.01104 Eigenvalues --- 0.01230 0.01282 0.01292 0.01311 0.01363 Eigenvalues --- 0.01432 0.01460 0.01514 0.01530 0.01541 Eigenvalues --- 0.01564 0.01638 0.01765 0.01828 0.01952 Eigenvalues --- 0.02024 0.02130 0.02162 0.02177 0.02229 Eigenvalues --- 0.02276 0.02597 0.02986 0.03106 0.03199 Eigenvalues --- 0.03472 0.03555 0.03697 0.03879 0.04131 Eigenvalues --- 0.04186 0.04302 0.04359 0.04486 0.04543 Eigenvalues --- 0.04584 0.04655 0.04695 0.04768 0.04811 Eigenvalues --- 0.04916 0.04989 0.05010 0.05031 0.05151 Eigenvalues --- 0.05336 0.05415 0.05464 0.05522 0.05578 Eigenvalues --- 0.05623 0.05732 0.05776 0.05856 0.05990 Eigenvalues --- 0.06066 0.06090 0.06243 0.06359 0.06440 Eigenvalues --- 0.06484 0.06583 0.06698 0.06747 0.06821 Eigenvalues --- 0.06906 0.07038 0.07082 0.07195 0.07342 Eigenvalues --- 0.07510 0.07606 0.07742 0.07869 0.07974 Eigenvalues --- 0.08097 0.08577 0.08692 0.09182 0.09586 Eigenvalues --- 0.09657 0.09918 0.10240 0.10256 0.10275 Eigenvalues --- 0.10489 0.10672 0.10706 0.10720 0.11479 Eigenvalues --- 0.11605 0.12096 0.12240 0.12786 0.13335 Eigenvalues --- 0.13596 0.14733 0.15867 0.15904 0.15952 Eigenvalues --- 0.15975 0.15992 0.15999 0.16001 0.16008 Eigenvalues --- 0.16015 0.16016 0.16032 0.16036 0.16044 Eigenvalues --- 0.16057 0.16107 0.16155 0.16188 0.16284 Eigenvalues --- 0.16566 0.16759 0.16839 0.17097 0.17154 Eigenvalues --- 0.17727 0.18193 0.18675 0.18747 0.19149 Eigenvalues --- 0.19463 0.20024 0.20053 0.20263 0.20573 Eigenvalues --- 0.20916 0.21068 0.21391 0.21813 0.22057 Eigenvalues --- 0.22854 0.23409 0.23631 0.23970 0.24319 Eigenvalues --- 0.24974 0.24994 0.25001 0.25022 0.25077 Eigenvalues --- 0.25158 0.25320 0.25406 0.25827 0.26263 Eigenvalues --- 0.26676 0.26886 0.27095 0.27366 0.27412 Eigenvalues --- 0.27614 0.27764 0.27939 0.28038 0.28456 Eigenvalues --- 0.28703 0.28874 0.29674 0.30147 0.30420 Eigenvalues --- 0.30503 0.30567 0.30579 0.30640 0.30649 Eigenvalues --- 0.30684 0.30733 0.30778 0.30852 0.30916 Eigenvalues --- 0.31021 0.31078 0.31143 0.31190 0.31227 Eigenvalues --- 0.31336 0.31566 0.31605 0.31764 0.31781 Eigenvalues --- 0.31805 0.31866 0.31919 0.31929 0.31938 Eigenvalues --- 0.31943 0.32185 0.32257 0.32724 0.33465 Eigenvalues --- 0.34070 0.35582 0.36177 0.37111 0.37674 Eigenvalues --- 0.38133 0.38328 0.39101 0.39711 0.40565 Eigenvalues --- 0.40804 0.40916 0.41063 0.41269 0.41576 Eigenvalues --- 0.42152 0.42200 0.42594 0.42886 0.42976 Eigenvalues --- 0.43511 0.44216 0.44298 0.44450 0.44639 Eigenvalues --- 0.45571 0.46559 0.47550 0.50924 0.51314 Eigenvalues --- 0.52253 0.52442 0.53116 0.53148 0.53376 Eigenvalues --- 0.53528 0.53566 0.53946 0.54084 0.54099 Eigenvalues --- 0.54188 0.54301 0.55788 0.57300 0.66044 Eigenvalues --- 0.69114 0.88279 0.89141 0.89972 0.90213 Eigenvalues --- 1.12261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.80913974D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.04D-07 SmlDif= 1.00D-05 RMS Error= 0.1181044792D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.23542 -0.08809 -0.14085 -0.11749 0.11101 Iteration 1 RMS(Cart)= 0.00080307 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.48D-03 DCOld= 1.00D+10 DXMaxT= 5.80D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53420 0.00001 0.00000 0.00000 0.00000 2.53420 R2 2.59797 -0.00001 0.00000 -0.00001 -0.00001 2.59795 R3 2.82520 0.00000 0.00001 0.00000 0.00000 2.82520 R4 2.88251 0.00001 0.00000 0.00001 0.00001 2.88252 R5 2.07417 0.00000 -0.00001 -0.00001 -0.00001 2.07415 R6 2.75169 0.00000 -0.00001 0.00001 0.00000 2.75170 R7 2.60536 0.00001 0.00000 0.00002 0.00002 2.60538 R8 2.92572 0.00000 -0.00001 -0.00001 -0.00002 2.92570 R9 2.06833 0.00000 -0.00001 0.00000 -0.00001 2.06832 R10 2.67370 0.00000 -0.00001 0.00001 0.00000 2.67370 R11 2.84134 0.00000 0.00000 -0.00002 -0.00002 2.84132 R12 2.07899 0.00000 0.00000 0.00000 -0.00001 2.07898 R13 2.70071 0.00002 0.00002 0.00003 0.00005 2.70075 R14 2.04760 0.00000 -0.00001 0.00000 -0.00001 2.04759 R15 2.71879 0.00000 -0.00001 -0.00001 -0.00001 2.71877 R16 1.83566 0.00000 0.00000 0.00000 0.00000 1.83566 R17 1.83607 0.00000 0.00000 0.00000 0.00000 1.83607 R18 2.54377 0.00000 0.00000 0.00001 0.00001 2.54378 R19 2.29091 0.00000 -0.00001 0.00000 -0.00001 2.29090 R20 2.72057 0.00000 0.00000 -0.00001 -0.00001 2.72056 R21 2.06536 0.00000 -0.00001 0.00000 -0.00001 2.06535 R22 2.06495 0.00000 -0.00001 0.00000 -0.00001 2.06494 R23 2.05880 0.00000 -0.00001 0.00000 -0.00001 2.05879 R24 2.91116 0.00001 -0.00002 0.00001 -0.00001 2.91115 R25 2.07147 0.00000 -0.00001 0.00000 -0.00001 2.07146 R26 2.70233 0.00000 0.00000 -0.00001 -0.00001 2.70232 R27 2.91119 -0.00001 -0.00001 -0.00001 -0.00002 2.91117 R28 2.95150 -0.00002 -0.00001 -0.00001 -0.00002 2.95148 R29 2.07140 0.00000 -0.00001 0.00000 -0.00001 2.07139 R30 2.70453 0.00002 0.00000 0.00004 0.00004 2.70458 R31 2.64720 -0.00001 -0.00002 -0.00002 -0.00003 2.64717 R32 2.92359 0.00001 0.00000 -0.00001 0.00000 2.92359 R33 2.06680 0.00000 -0.00001 0.00000 -0.00001 2.06679 R34 2.69071 0.00000 0.00001 0.00000 0.00001 2.69072 R35 2.90194 0.00000 0.00001 0.00002 0.00003 2.90197 R36 2.08068 0.00000 -0.00001 -0.00001 -0.00002 2.08067 R37 2.65380 0.00001 0.00001 0.00001 0.00002 2.65382 R38 2.06694 0.00000 -0.00001 0.00000 -0.00001 2.06693 R39 2.70493 0.00000 -0.00002 0.00000 -0.00001 2.70492 R40 1.83373 0.00000 0.00000 -0.00001 -0.00001 1.83372 R41 1.84444 0.00000 0.00000 0.00000 0.00000 1.84443 R42 2.51287 0.00003 0.00000 0.00004 0.00004 2.51291 R43 2.28916 -0.00002 -0.00001 -0.00001 -0.00002 2.28913 R44 1.85883 -0.00001 -0.00001 -0.00001 -0.00001 1.85881 R45 2.90995 0.00000 -0.00001 -0.00001 -0.00003 2.90993 R46 2.07549 0.00000 -0.00001 0.00001 0.00000 2.07549 R47 2.69605 0.00000 0.00002 0.00002 0.00004 2.69608 R48 2.87260 0.00000 0.00000 -0.00001 -0.00001 2.87259 R49 2.92236 0.00000 0.00002 -0.00001 0.00001 2.92237 R50 2.06645 0.00000 -0.00001 0.00000 -0.00001 2.06644 R51 2.68604 -0.00001 -0.00001 -0.00001 -0.00002 2.68602 R52 2.66107 -0.00002 0.00000 -0.00001 0.00000 2.66107 R53 2.88980 0.00000 -0.00001 0.00001 0.00000 2.88980 R54 2.07739 0.00000 -0.00001 0.00000 -0.00001 2.07738 R55 2.67917 0.00000 0.00001 0.00000 0.00001 2.67918 R56 2.96668 -0.00002 0.00000 -0.00002 -0.00002 2.96666 R57 2.08242 0.00000 0.00000 -0.00001 -0.00001 2.08241 R58 2.65559 0.00001 0.00000 0.00000 0.00000 2.65559 R59 2.05665 0.00000 -0.00001 0.00000 0.00000 2.05664 R60 2.71735 -0.00003 -0.00001 -0.00005 -0.00006 2.71728 R61 1.84100 0.00000 0.00000 0.00000 0.00000 1.84099 R62 1.84806 0.00000 0.00000 -0.00001 -0.00001 1.84805 R63 2.52213 0.00002 0.00000 0.00003 0.00003 2.52217 R64 2.29854 -0.00001 -0.00002 -0.00001 -0.00003 2.29851 R65 2.72901 0.00000 0.00000 -0.00001 -0.00001 2.72900 R66 2.05839 0.00000 -0.00001 0.00000 0.00000 2.05838 R67 2.06400 0.00000 -0.00001 0.00000 -0.00001 2.06400 R68 2.06376 0.00000 -0.00001 0.00000 -0.00001 2.06375 R69 2.94467 0.00000 0.00000 -0.00001 -0.00001 2.94466 R70 2.06807 0.00000 -0.00001 0.00000 -0.00001 2.06806 R71 2.66595 0.00000 0.00002 0.00001 0.00003 2.66598 R72 2.89971 0.00000 -0.00001 -0.00003 -0.00004 2.89967 R73 2.93706 0.00000 0.00000 0.00003 0.00004 2.93710 R74 2.06459 0.00000 -0.00001 0.00000 -0.00001 2.06459 R75 2.73572 0.00000 0.00002 0.00001 0.00004 2.73576 R76 2.60088 0.00000 -0.00001 -0.00001 -0.00002 2.60087 R77 2.90296 -0.00001 -0.00001 -0.00003 -0.00004 2.90292 R78 2.07654 0.00000 -0.00001 0.00000 -0.00001 2.07654 R79 2.69310 0.00000 0.00001 0.00001 0.00002 2.69311 R80 2.89344 -0.00001 0.00000 -0.00001 0.00000 2.89343 R81 2.07164 0.00000 -0.00001 0.00000 -0.00001 2.07163 R82 2.67275 0.00002 0.00000 0.00002 0.00002 2.67277 R83 2.07264 0.00000 -0.00001 0.00000 -0.00001 2.07263 R84 1.84238 0.00000 0.00000 0.00000 0.00000 1.84238 R85 1.83643 0.00000 0.00001 0.00001 0.00002 1.83644 R86 1.85011 0.00000 0.00000 0.00000 0.00000 1.85011 R87 2.54860 -0.00002 -0.00002 -0.00002 -0.00004 2.54856 R88 2.28749 0.00001 0.00000 0.00001 0.00001 2.28749 R89 2.72064 0.00001 0.00001 0.00001 0.00001 2.72066 R90 2.06473 0.00000 -0.00001 0.00000 -0.00001 2.06472 R91 2.05976 0.00000 -0.00001 0.00000 -0.00001 2.05974 R92 2.06654 0.00000 -0.00001 0.00000 -0.00001 2.06653 A1 2.15324 0.00000 0.00000 0.00001 0.00001 2.15325 A2 2.13187 0.00000 0.00000 -0.00001 -0.00001 2.13186 A3 1.99797 0.00000 0.00000 -0.00001 0.00000 1.99797 A4 1.91921 0.00000 0.00004 0.00002 0.00005 1.91927 A5 1.89137 0.00000 0.00000 0.00001 0.00001 1.89138 A6 1.94324 0.00000 -0.00002 -0.00002 -0.00004 1.94319 A7 1.88480 0.00000 -0.00001 0.00000 -0.00002 1.88479 A8 1.96365 0.00000 -0.00002 -0.00002 -0.00004 1.96361 A9 1.85831 0.00000 0.00001 0.00002 0.00003 1.85835 A10 1.87704 0.00000 0.00001 0.00002 0.00003 1.87707 A11 1.89346 0.00000 0.00000 -0.00001 -0.00001 1.89344 A12 1.95730 0.00000 0.00000 -0.00002 -0.00002 1.95728 A13 1.91399 0.00000 0.00001 0.00000 0.00001 1.91400 A14 1.95501 0.00000 0.00000 0.00000 0.00000 1.95501 A15 1.86626 0.00000 -0.00001 0.00001 0.00000 1.86626 A16 1.93284 0.00000 0.00000 0.00001 0.00001 1.93285 A17 1.87199 0.00000 -0.00001 -0.00001 -0.00002 1.87198 A18 1.94525 0.00000 0.00001 0.00001 0.00002 1.94527 A19 1.90626 0.00000 0.00001 -0.00001 0.00000 1.90625 A20 1.86924 0.00000 0.00001 0.00000 0.00000 1.86924 A21 1.93866 0.00000 -0.00001 0.00000 -0.00001 1.93865 A22 2.12678 0.00000 0.00000 0.00000 0.00000 2.12678 A23 2.06613 0.00000 0.00000 0.00001 0.00001 2.06614 A24 2.09015 0.00000 0.00000 -0.00001 -0.00001 2.09014 A25 2.00479 0.00000 0.00000 0.00002 0.00002 2.00481 A26 2.05005 0.00000 0.00000 0.00002 0.00003 2.05007 A27 1.87981 0.00001 -0.00001 0.00004 0.00003 1.87984 A28 1.88193 0.00000 0.00000 -0.00002 -0.00002 1.88191 A29 1.94556 0.00000 0.00001 -0.00001 0.00000 1.94555 A30 2.16252 0.00000 0.00000 0.00000 0.00000 2.16252 A31 2.17511 0.00000 -0.00001 0.00001 0.00001 2.17511 A32 2.01628 0.00000 0.00000 0.00000 -0.00001 2.01627 A33 1.92539 0.00000 0.00000 0.00000 0.00000 1.92539 A34 1.92439 0.00000 0.00000 0.00000 0.00000 1.92440 A35 1.83711 0.00000 0.00001 0.00000 0.00001 1.83712 A36 1.90542 0.00000 0.00000 0.00000 -0.00001 1.90541 A37 1.93613 0.00000 -0.00001 -0.00001 -0.00001 1.93612 A38 1.93485 0.00000 0.00000 0.00000 0.00000 1.93486 A39 1.88469 0.00000 -0.00002 -0.00002 -0.00004 1.88464 A40 1.96744 0.00000 -0.00001 -0.00001 -0.00002 1.96742 A41 1.93077 0.00000 0.00001 0.00005 0.00006 1.93084 A42 1.83613 0.00000 0.00000 -0.00002 -0.00002 1.83611 A43 1.85853 0.00000 0.00002 0.00000 0.00001 1.85854 A44 1.97801 0.00000 0.00000 0.00000 0.00000 1.97801 A45 1.89190 0.00000 -0.00001 -0.00004 -0.00005 1.89185 A46 1.92753 0.00001 0.00001 0.00002 0.00003 1.92756 A47 1.95631 -0.00001 0.00001 0.00006 0.00007 1.95637 A48 1.90268 0.00000 0.00000 0.00002 0.00002 1.90270 A49 1.85376 0.00001 0.00002 -0.00003 -0.00001 1.85375 A50 1.92919 0.00001 -0.00003 -0.00003 -0.00006 1.92913 A51 1.92910 0.00000 -0.00001 -0.00001 -0.00002 1.92909 A52 1.87265 0.00000 -0.00001 -0.00001 -0.00002 1.87264 A53 1.97541 -0.00001 0.00002 -0.00001 0.00001 1.97542 A54 1.90268 0.00000 0.00000 -0.00001 -0.00001 1.90267 A55 1.94371 0.00001 0.00000 0.00003 0.00002 1.94374 A56 1.83535 0.00000 0.00000 0.00001 0.00001 1.83536 A57 1.90670 0.00000 -0.00001 -0.00001 -0.00002 1.90669 A58 1.86905 0.00000 0.00000 -0.00001 -0.00001 1.86903 A59 1.98915 0.00000 0.00000 0.00000 0.00001 1.98916 A60 1.84997 0.00000 0.00002 0.00003 0.00005 1.85002 A61 2.00163 0.00000 0.00001 0.00000 0.00000 2.00163 A62 1.83582 0.00000 -0.00002 0.00000 -0.00003 1.83579 A63 1.89029 0.00001 -0.00001 0.00003 0.00002 1.89031 A64 1.92568 0.00000 -0.00001 0.00000 -0.00001 1.92567 A65 1.91324 0.00000 0.00002 0.00000 0.00002 1.91326 A66 1.89475 0.00000 -0.00001 -0.00004 -0.00004 1.89471 A67 1.91032 0.00000 0.00000 0.00003 0.00003 1.91035 A68 1.92900 0.00000 0.00000 -0.00002 -0.00002 1.92898 A69 1.99532 0.00000 0.00001 0.00005 0.00006 1.99538 A70 2.12435 0.00001 0.00000 0.00003 0.00003 2.12438 A71 1.90424 0.00000 0.00002 0.00002 0.00004 1.90429 A72 1.91032 0.00000 0.00000 -0.00001 -0.00001 1.91031 A73 2.04370 0.00000 -0.00003 -0.00004 -0.00006 2.04364 A74 2.09350 0.00000 0.00002 0.00004 0.00006 2.09356 A75 2.14559 0.00000 0.00000 0.00000 0.00000 2.14559 A76 1.96602 0.00000 -0.00004 -0.00002 -0.00006 1.96596 A77 1.87534 0.00000 0.00000 0.00000 0.00001 1.87534 A78 1.93478 0.00000 -0.00001 0.00000 -0.00001 1.93477 A79 1.95716 0.00000 0.00004 0.00001 0.00006 1.95722 A80 1.91472 0.00000 -0.00003 0.00001 -0.00002 1.91469 A81 1.85791 0.00000 0.00000 0.00000 0.00000 1.85792 A82 1.92152 0.00000 -0.00001 -0.00002 -0.00003 1.92149 A83 1.93492 0.00000 0.00000 -0.00001 -0.00001 1.93491 A84 1.97541 0.00001 -0.00001 0.00001 0.00001 1.97542 A85 1.84829 0.00000 0.00002 -0.00001 0.00001 1.84830 A86 1.83019 0.00000 0.00000 0.00003 0.00002 1.83021 A87 1.93376 0.00000 -0.00001 0.00000 -0.00002 1.93374 A88 1.94335 -0.00001 0.00000 -0.00002 -0.00002 1.94333 A89 1.91774 0.00000 -0.00001 0.00001 -0.00001 1.91773 A90 1.87284 0.00000 0.00000 0.00001 0.00000 1.87285 A91 1.96003 0.00000 0.00002 -0.00004 -0.00002 1.96001 A92 1.88961 0.00000 -0.00001 0.00000 -0.00002 1.88959 A93 1.88433 0.00000 0.00001 0.00001 0.00002 1.88435 A94 1.93833 0.00000 0.00000 0.00002 0.00002 1.93835 A95 1.93268 -0.00001 0.00000 0.00001 0.00001 1.93269 A96 1.88118 0.00000 0.00001 0.00000 0.00000 1.88118 A97 1.84713 0.00001 -0.00001 0.00001 0.00000 1.84713 A98 1.88717 0.00000 -0.00001 0.00000 0.00000 1.88717 A99 1.96927 0.00000 0.00000 0.00000 -0.00001 1.96926 A100 1.94483 0.00000 0.00001 -0.00002 0.00000 1.94483 A101 1.89058 0.00000 -0.00001 -0.00005 -0.00006 1.89052 A102 1.92361 0.00000 0.00002 0.00007 0.00009 1.92370 A103 1.92517 0.00000 0.00000 0.00001 0.00001 1.92518 A104 1.92129 0.00001 -0.00001 -0.00001 -0.00002 1.92127 A105 1.88376 0.00000 -0.00001 -0.00001 -0.00002 1.88375 A106 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A107 1.99010 -0.00001 -0.00002 -0.00003 -0.00005 1.99005 A108 2.07026 -0.00002 0.00000 -0.00002 -0.00002 2.07025 A109 1.87078 0.00001 0.00000 0.00000 0.00000 1.87078 A110 1.85066 0.00000 0.00000 -0.00005 -0.00005 1.85061 A111 1.97486 0.00000 -0.00001 -0.00002 -0.00004 1.97483 A112 2.14871 -0.00001 0.00003 0.00000 0.00003 2.14874 A113 2.15778 0.00001 -0.00001 0.00002 0.00000 2.15778 A114 2.02296 0.00000 -0.00002 0.00000 -0.00002 2.02294 A115 1.83463 0.00000 0.00001 0.00000 0.00001 1.83464 A116 1.92368 0.00000 -0.00001 0.00000 -0.00001 1.92367 A117 1.92130 0.00000 0.00000 0.00001 0.00002 1.92132 A118 1.93802 0.00000 -0.00001 -0.00001 -0.00002 1.93799 A119 1.93550 0.00000 -0.00001 0.00000 0.00000 1.93549 A120 1.90981 0.00000 0.00001 0.00001 0.00002 1.90982 A121 1.88291 0.00000 0.00000 0.00003 0.00003 1.88294 A122 1.97829 0.00000 0.00000 -0.00002 -0.00001 1.97828 A123 1.90900 0.00000 0.00000 -0.00003 -0.00003 1.90898 A124 1.84526 0.00000 -0.00004 0.00000 -0.00004 1.84521 A125 1.88429 0.00000 0.00001 0.00004 0.00005 1.88434 A126 1.95928 0.00001 0.00003 -0.00002 0.00001 1.95929 A127 1.93409 0.00000 0.00003 0.00001 0.00003 1.93413 A128 1.90830 0.00001 0.00001 0.00003 0.00004 1.90834 A129 1.95660 0.00000 -0.00003 0.00002 0.00000 1.95660 A130 1.88750 0.00000 -0.00002 -0.00003 -0.00005 1.88745 A131 1.88512 0.00000 0.00001 -0.00002 0.00000 1.88512 A132 1.89044 0.00000 -0.00001 -0.00001 -0.00002 1.89041 A133 1.94173 0.00000 0.00001 -0.00002 -0.00001 1.94172 A134 1.89874 0.00000 -0.00001 0.00000 -0.00001 1.89873 A135 1.89160 0.00000 0.00002 0.00004 0.00007 1.89167 A136 1.90714 0.00000 0.00001 0.00000 0.00001 1.90715 A137 1.91031 0.00000 -0.00002 -0.00001 -0.00003 1.91028 A138 1.91414 0.00000 -0.00001 -0.00002 -0.00003 1.91412 A139 1.92271 0.00000 0.00001 -0.00003 -0.00002 1.92270 A140 1.86188 0.00000 0.00000 0.00004 0.00004 1.86192 A141 1.94868 0.00000 0.00001 -0.00003 -0.00002 1.94865 A142 1.85556 0.00000 0.00000 0.00003 0.00003 1.85559 A143 2.02406 0.00000 -0.00001 -0.00003 -0.00004 2.02402 A144 1.83943 0.00000 -0.00001 0.00003 0.00002 1.83945 A145 1.87371 0.00001 0.00003 0.00000 0.00003 1.87374 A146 1.96795 -0.00002 -0.00001 -0.00007 -0.00008 1.96787 A147 1.89936 0.00001 0.00000 0.00004 0.00004 1.89940 A148 1.86890 0.00001 0.00001 0.00001 0.00002 1.86893 A149 1.92181 0.00000 0.00001 0.00002 0.00003 1.92184 A150 1.93101 0.00000 -0.00002 -0.00001 -0.00003 1.93098 A151 2.01440 0.00000 0.00002 0.00002 0.00004 2.01444 A152 1.85787 0.00000 0.00001 -0.00002 -0.00001 1.85786 A153 1.85449 0.00000 -0.00001 -0.00001 -0.00003 1.85447 A154 1.88748 0.00000 0.00000 0.00002 0.00002 1.88750 A155 1.91828 0.00001 0.00002 0.00002 0.00004 1.91832 A156 2.19667 -0.00001 -0.00002 -0.00003 -0.00005 2.19662 A157 2.16784 0.00000 0.00000 0.00001 0.00001 2.16786 A158 2.01576 0.00000 0.00000 0.00000 0.00000 2.01576 A159 1.92643 0.00000 0.00000 0.00000 0.00000 1.92643 A160 1.84243 0.00000 0.00001 -0.00001 0.00000 1.84243 A161 1.92791 0.00000 -0.00001 0.00000 -0.00001 1.92790 A162 1.93305 0.00000 0.00000 0.00000 0.00000 1.93306 A163 1.90281 0.00000 0.00000 0.00000 0.00000 1.90280 A164 1.93094 0.00000 0.00000 0.00000 0.00001 1.93095 D1 -0.01385 0.00000 -0.00005 -0.00006 -0.00012 -0.01396 D2 3.11068 0.00000 -0.00001 -0.00004 -0.00005 3.11064 D3 3.11099 0.00000 -0.00006 -0.00005 -0.00011 3.11088 D4 -0.04767 0.00000 -0.00001 -0.00002 -0.00004 -0.04771 D5 -0.34573 0.00000 0.00003 0.00008 0.00011 -0.34562 D6 2.81145 0.00000 0.00004 0.00007 0.00010 2.81155 D7 3.11233 0.00000 0.00000 -0.00003 -0.00003 3.11230 D8 -0.02934 0.00000 -0.00002 -0.00003 -0.00005 -0.02940 D9 -0.04464 0.00000 -0.00001 -0.00002 -0.00003 -0.04466 D10 3.09687 0.00000 -0.00003 -0.00002 -0.00005 3.09683 D11 0.92156 0.00000 0.00002 0.00006 0.00007 0.92163 D12 -1.14742 0.00000 0.00000 0.00005 0.00005 -1.14737 D13 3.07845 0.00000 0.00002 0.00006 0.00008 3.07853 D14 -1.13498 0.00000 0.00001 0.00005 0.00006 -1.13492 D15 3.07922 0.00000 0.00000 0.00004 0.00004 3.07926 D16 1.02191 0.00000 0.00001 0.00005 0.00006 1.02198 D17 3.11008 0.00000 0.00001 0.00003 0.00004 3.11012 D18 1.04110 0.00000 0.00000 0.00002 0.00002 1.04112 D19 -1.01621 0.00000 0.00002 0.00003 0.00004 -1.01617 D20 0.92390 0.00000 -0.00001 -0.00008 -0.00009 0.92381 D21 -1.15447 0.00000 -0.00005 -0.00010 -0.00015 -1.15462 D22 3.01601 0.00000 -0.00003 -0.00009 -0.00012 3.01590 D23 -2.78194 0.00000 -0.00007 0.00001 -0.00006 -2.78199 D24 -0.61838 0.00000 -0.00004 0.00000 -0.00004 -0.61842 D25 1.44307 0.00000 -0.00006 0.00000 -0.00006 1.44301 D26 0.78009 0.00000 -0.00003 -0.00001 -0.00004 0.78005 D27 2.85871 0.00000 -0.00003 -0.00002 -0.00005 2.85866 D28 -1.29897 0.00000 -0.00004 -0.00003 -0.00007 -1.29904 D29 2.83581 0.00000 -0.00002 -0.00001 -0.00004 2.83578 D30 -1.36876 0.00000 -0.00002 -0.00002 -0.00005 -1.36880 D31 0.75675 0.00000 -0.00003 -0.00002 -0.00006 0.75669 D32 -1.37819 0.00000 -0.00003 0.00000 -0.00004 -1.37823 D33 0.70042 0.00000 -0.00003 -0.00001 -0.00005 0.70038 D34 2.82593 0.00000 -0.00005 -0.00001 -0.00006 2.82587 D35 -0.74078 0.00000 -0.00003 -0.00008 -0.00010 -0.74088 D36 1.37176 0.00000 -0.00002 -0.00006 -0.00008 1.37168 D37 -2.81419 0.00000 -0.00002 -0.00006 -0.00008 -2.81426 D38 -0.23177 0.00000 0.00005 0.00003 0.00008 -0.23169 D39 2.92712 0.00000 0.00000 0.00000 0.00001 2.92712 D40 -2.28959 0.00000 0.00006 0.00003 0.00010 -2.28949 D41 0.86930 0.00000 0.00001 0.00001 0.00003 0.86932 D42 1.89259 0.00000 0.00006 0.00004 0.00011 1.89270 D43 -1.23171 0.00000 0.00001 0.00002 0.00004 -1.23167 D44 -1.22578 0.00000 -0.00005 -0.00005 -0.00010 -1.22588 D45 2.94086 0.00000 -0.00006 -0.00006 -0.00012 2.94074 D46 0.86063 0.00000 -0.00007 -0.00005 -0.00012 0.86051 D47 2.38764 0.00000 -0.00002 0.00016 0.00014 2.38778 D48 -1.82391 0.00000 -0.00004 0.00013 0.00009 -1.82381 D49 0.30436 0.00000 -0.00003 0.00011 0.00008 0.30444 D50 -3.13218 0.00000 -0.00003 -0.00002 -0.00005 -3.13224 D51 0.00949 0.00000 -0.00001 -0.00003 -0.00003 0.00946 D52 -1.06557 0.00000 -0.00002 -0.00004 -0.00006 -1.06563 D53 1.04036 0.00000 -0.00002 -0.00004 -0.00006 1.04030 D54 3.12797 0.00000 -0.00002 -0.00004 -0.00005 3.12792 D55 -2.75988 0.00000 -0.00007 0.00000 -0.00007 -2.75995 D56 1.43218 0.00000 -0.00005 0.00000 -0.00005 1.43213 D57 -0.67475 0.00000 -0.00005 0.00003 -0.00002 -0.67477 D58 1.50261 0.00000 -0.00005 0.00004 -0.00001 1.50260 D59 -0.58852 0.00000 -0.00003 0.00004 0.00001 -0.58850 D60 -2.69545 0.00000 -0.00003 0.00008 0.00004 -2.69541 D61 -0.73240 0.00000 -0.00005 0.00001 -0.00005 -0.73245 D62 -2.82353 0.00000 -0.00003 0.00001 -0.00002 -2.82355 D63 1.35272 0.00000 -0.00003 0.00004 0.00001 1.35273 D64 -0.54117 0.00000 0.00002 -0.00003 -0.00001 -0.54118 D65 -2.59075 0.00000 0.00005 0.00001 0.00006 -2.59069 D66 1.66885 0.00000 0.00003 0.00003 0.00006 1.66892 D67 2.33350 0.00000 0.00000 0.00021 0.00021 2.33372 D68 -0.83735 0.00000 0.00002 0.00015 0.00017 -0.83718 D69 -1.90602 0.00000 0.00000 0.00021 0.00021 -1.90582 D70 1.20631 0.00000 0.00001 0.00014 0.00016 1.20647 D71 0.10426 0.00000 0.00000 0.00018 0.00019 0.10445 D72 -3.06658 0.00000 0.00002 0.00012 0.00014 -3.06645 D73 1.55145 0.00000 0.00002 0.00026 0.00027 1.55172 D74 -0.52114 0.00000 0.00002 0.00028 0.00030 -0.52083 D75 -2.53782 0.00001 0.00002 0.00028 0.00030 -2.53752 D76 -0.53190 0.00000 0.00001 0.00025 0.00026 -0.53164 D77 -2.60449 0.00000 0.00002 0.00027 0.00029 -2.60419 D78 1.66202 0.00000 0.00002 0.00027 0.00029 1.66231 D79 -2.69134 0.00000 0.00004 0.00023 0.00027 -2.69107 D80 1.51926 0.00000 0.00005 0.00025 0.00030 1.51956 D81 -0.49741 0.00000 0.00005 0.00025 0.00029 -0.49712 D82 1.15006 0.00000 -0.00001 -0.00010 -0.00011 1.14995 D83 -0.92676 0.00000 0.00000 -0.00007 -0.00008 -0.92684 D84 -2.95811 -0.00001 -0.00001 -0.00003 -0.00004 -2.95816 D85 1.84941 -0.00001 -0.00003 -0.00052 -0.00055 1.84886 D86 -2.37060 -0.00001 -0.00002 -0.00056 -0.00058 -2.37118 D87 -0.30910 -0.00001 -0.00002 -0.00057 -0.00059 -0.30969 D88 -0.54484 0.00000 -0.00002 -0.00023 -0.00025 -0.54509 D89 1.45135 0.00000 0.00000 -0.00021 -0.00021 1.45115 D90 -2.80926 0.00000 -0.00003 -0.00022 -0.00024 -2.80950 D91 1.50940 0.00000 -0.00003 -0.00025 -0.00028 1.50911 D92 -2.77759 0.00000 -0.00001 -0.00023 -0.00024 -2.77784 D93 -0.75502 0.00000 -0.00004 -0.00024 -0.00028 -0.75530 D94 -2.75650 0.00000 -0.00003 -0.00023 -0.00027 -2.75676 D95 -0.76030 0.00000 -0.00002 -0.00021 -0.00022 -0.76053 D96 1.26227 0.00001 -0.00004 -0.00022 -0.00026 1.26201 D97 -1.52978 0.00000 -0.00031 -0.00071 -0.00102 -1.53079 D98 0.65630 0.00000 -0.00031 -0.00070 -0.00101 0.65529 D99 2.71465 0.00000 -0.00031 -0.00069 -0.00101 2.71364 D100 -0.94220 0.00000 0.00005 0.00009 0.00014 -0.94205 D101 1.12671 0.00000 0.00003 0.00011 0.00014 1.12685 D102 -3.06113 0.00000 0.00003 0.00010 0.00014 -3.06100 D103 -2.95070 0.00000 0.00005 0.00010 0.00014 -2.95056 D104 -0.88179 0.00000 0.00003 0.00011 0.00014 -0.88165 D105 1.21355 0.00000 0.00003 0.00011 0.00014 1.21369 D106 1.31538 0.00000 0.00006 0.00009 0.00014 1.31553 D107 -2.89890 0.00000 0.00004 0.00010 0.00014 -2.89876 D108 -0.80355 0.00000 0.00004 0.00010 0.00014 -0.80342 D109 1.34009 0.00000 -0.00008 -0.00015 -0.00024 1.33985 D110 -0.87591 0.00000 -0.00008 -0.00014 -0.00022 -0.87614 D111 -2.90118 0.00000 -0.00010 -0.00017 -0.00026 -2.90145 D112 2.25235 0.00000 0.00002 0.00008 0.00010 2.25246 D113 -1.92789 0.00001 0.00002 0.00007 0.00009 -1.92780 D114 0.19416 0.00000 0.00003 0.00012 0.00016 0.19431 D115 -0.01952 0.00000 -0.00002 0.00013 0.00011 -0.01941 D116 -3.13091 0.00001 -0.00003 0.00019 0.00016 -3.13075 D117 -2.76393 0.00000 -0.00004 -0.00012 -0.00016 -2.76409 D118 1.41487 0.00000 -0.00005 -0.00016 -0.00021 1.41466 D119 -0.67949 0.00000 -0.00004 -0.00015 -0.00019 -0.67968 D120 1.42721 0.00000 0.00000 -0.00012 -0.00012 1.42709 D121 -0.67717 0.00000 -0.00001 -0.00017 -0.00018 -0.67735 D122 -2.77154 0.00000 0.00000 -0.00015 -0.00016 -2.77169 D123 -0.72823 0.00000 -0.00001 -0.00010 -0.00012 -0.72834 D124 -2.83261 0.00000 -0.00002 -0.00015 -0.00017 -2.83278 D125 1.35621 0.00000 -0.00002 -0.00013 -0.00015 1.35606 D126 1.18379 0.00000 0.00004 0.00003 0.00007 1.18386 D127 -0.88456 0.00000 0.00006 0.00003 0.00009 -0.88447 D128 -2.92361 0.00000 0.00008 0.00003 0.00012 -2.92350 D129 2.45055 0.00000 0.00006 0.00024 0.00030 2.45085 D130 -0.75399 0.00000 0.00012 0.00013 0.00025 -0.75374 D131 -1.78648 0.00000 0.00009 0.00025 0.00034 -1.78614 D132 1.29216 0.00000 0.00014 0.00015 0.00029 1.29245 D133 0.28769 0.00000 0.00004 0.00025 0.00030 0.28799 D134 -2.91685 0.00000 0.00010 0.00015 0.00025 -2.91660 D135 1.44627 0.00000 -0.00001 -0.00003 -0.00004 1.44623 D136 -0.60450 0.00000 0.00002 -0.00003 -0.00002 -0.60452 D137 -2.73931 0.00000 0.00001 -0.00004 -0.00003 -2.73934 D138 -0.60456 0.00000 0.00000 -0.00007 -0.00007 -0.60463 D139 -2.65533 0.00000 0.00002 -0.00007 -0.00005 -2.65538 D140 1.49305 0.00000 0.00002 -0.00008 -0.00006 1.49299 D141 -2.73832 0.00000 -0.00001 -0.00005 -0.00006 -2.73838 D142 1.49409 0.00000 0.00001 -0.00005 -0.00004 1.49405 D143 -0.64072 0.00000 0.00001 -0.00006 -0.00005 -0.64077 D144 -0.48693 0.00000 -0.00003 0.00010 0.00007 -0.48686 D145 -2.59810 0.00000 -0.00002 0.00008 0.00006 -2.59804 D146 1.59289 0.00001 0.00000 0.00008 0.00008 1.59296 D147 -2.68136 0.00000 0.00003 0.00006 0.00009 -2.68127 D148 -0.58201 0.00000 0.00004 0.00004 0.00008 -0.58194 D149 1.44772 -0.00001 0.00003 0.00006 0.00009 1.44780 D150 1.02398 0.00000 0.00003 -0.00005 -0.00002 1.02396 D151 3.08496 0.00000 0.00003 -0.00005 -0.00002 3.08494 D152 -1.11558 0.00000 0.00004 -0.00006 -0.00002 -1.11560 D153 3.06429 0.00000 0.00001 -0.00005 -0.00003 3.06426 D154 -1.15792 0.00000 0.00001 -0.00004 -0.00003 -1.15795 D155 0.92473 0.00000 0.00002 -0.00006 -0.00003 0.92470 D156 -1.11895 0.00000 0.00001 -0.00002 -0.00001 -1.11896 D157 0.94202 0.00000 0.00000 -0.00001 -0.00001 0.94201 D158 3.02467 0.00000 0.00002 -0.00003 -0.00001 3.02466 D159 0.84938 0.00000 -0.00018 -0.00013 -0.00031 0.84908 D160 2.96625 0.00000 -0.00017 -0.00014 -0.00031 2.96594 D161 -1.24785 0.00000 -0.00018 -0.00013 -0.00031 -1.24816 D162 -2.46233 0.00000 -0.00002 0.00019 0.00017 -2.46216 D163 -0.37795 0.00000 -0.00002 0.00016 0.00014 -0.37781 D164 1.69505 0.00000 -0.00004 0.00014 0.00010 1.69515 D165 1.76354 0.00000 -0.00002 0.00019 0.00017 1.76371 D166 -2.43527 0.00000 -0.00002 0.00016 0.00013 -2.43513 D167 -0.36227 0.00000 -0.00004 0.00014 0.00010 -0.36217 D168 -0.39556 0.00000 -0.00003 0.00021 0.00018 -0.39538 D169 1.68882 0.00001 -0.00004 0.00018 0.00014 1.68896 D170 -2.52137 0.00000 -0.00005 0.00016 0.00010 -2.52126 D171 3.10044 0.00000 -0.00003 0.00017 0.00014 3.10058 D172 0.98436 0.00000 -0.00002 0.00015 0.00013 0.98448 D173 -1.14255 0.00000 -0.00002 0.00016 0.00014 -1.14241 D174 2.74572 0.00000 -0.00008 -0.00009 -0.00017 2.74555 D175 -1.48327 0.00000 -0.00007 -0.00011 -0.00017 -1.48345 D176 0.66609 -0.00001 -0.00010 -0.00013 -0.00024 0.66585 D177 3.10866 0.00000 -0.00001 -0.00009 -0.00010 3.10856 D178 0.03040 0.00000 -0.00007 0.00002 -0.00006 0.03034 D179 3.13680 0.00000 -0.00009 -0.00017 -0.00026 3.13654 D180 -1.05683 0.00000 -0.00010 -0.00019 -0.00029 -1.05712 D181 1.05146 0.00000 -0.00009 -0.00017 -0.00027 1.05120 D182 -2.56158 -0.00001 0.00008 -0.00003 0.00005 -2.56153 D183 1.60398 0.00000 0.00008 0.00005 0.00013 1.60411 D184 -0.49642 0.00000 0.00010 0.00004 0.00013 -0.49629 D185 1.68464 -0.00001 0.00013 -0.00004 0.00010 1.68474 D186 -0.43297 0.00000 0.00013 0.00004 0.00017 -0.43281 D187 -2.53338 0.00000 0.00015 0.00003 0.00018 -2.53321 D188 -0.51618 -0.00001 0.00009 0.00002 0.00011 -0.51607 D189 -2.63380 0.00000 0.00009 0.00010 0.00019 -2.63361 D190 1.54898 0.00000 0.00011 0.00009 0.00019 1.54917 D191 -0.68503 0.00000 -0.00008 -0.00002 -0.00011 -0.68514 D192 -2.74399 0.00000 -0.00006 -0.00005 -0.00011 -2.74409 D193 1.48882 0.00000 -0.00005 -0.00009 -0.00014 1.48867 D194 -1.41091 0.00000 0.00007 -0.00017 -0.00010 -1.41102 D195 1.70143 0.00000 0.00010 -0.00018 -0.00008 1.70135 D196 0.63361 0.00000 0.00007 -0.00013 -0.00006 0.63356 D197 -2.53723 0.00000 0.00010 -0.00013 -0.00003 -2.53726 D198 2.66061 0.00000 0.00004 -0.00012 -0.00007 2.66053 D199 -0.51023 0.00000 0.00007 -0.00012 -0.00005 -0.51028 D200 1.71702 0.00000 0.00019 0.00017 0.00035 1.71737 D201 -0.38477 0.00000 0.00018 0.00017 0.00036 -0.38441 D202 -2.46509 0.00000 0.00019 0.00017 0.00036 -2.46473 D203 -0.36188 0.00000 0.00019 0.00018 0.00037 -0.36151 D204 -2.46366 0.00000 0.00018 0.00019 0.00037 -2.46329 D205 1.73920 0.00000 0.00019 0.00018 0.00037 1.73957 D206 -2.45855 0.00000 0.00021 0.00016 0.00037 -2.45818 D207 1.72286 0.00000 0.00020 0.00017 0.00037 1.72323 D208 -0.35746 0.00000 0.00021 0.00017 0.00037 -0.35709 D209 1.12255 0.00000 -0.00009 -0.00009 -0.00018 1.12236 D210 -0.98498 0.00000 -0.00012 -0.00010 -0.00022 -0.98520 D211 -3.02387 0.00000 -0.00012 -0.00006 -0.00017 -3.02405 D212 0.58790 0.00000 -0.00011 -0.00011 -0.00023 0.58767 D213 2.72362 0.00000 -0.00009 -0.00010 -0.00019 2.72343 D214 -1.51914 -0.00001 -0.00011 -0.00015 -0.00026 -1.51940 D215 -0.69911 0.00000 -0.00014 -0.00016 -0.00030 -0.69941 D216 1.30780 0.00000 -0.00013 -0.00011 -0.00025 1.30756 D217 -2.97442 0.00000 -0.00014 -0.00007 -0.00021 -2.97463 D218 1.39771 0.00000 -0.00014 -0.00017 -0.00031 1.39740 D219 -2.87856 0.00000 -0.00014 -0.00012 -0.00026 -2.87882 D220 -0.87760 0.00000 -0.00015 -0.00008 -0.00022 -0.87782 D221 -2.78912 0.00000 -0.00016 -0.00020 -0.00036 -2.78947 D222 -0.78221 0.00000 -0.00016 -0.00015 -0.00031 -0.78251 D223 1.21876 0.00000 -0.00017 -0.00010 -0.00027 1.21849 D224 -2.82531 0.00001 0.00039 0.00036 0.00075 -2.82456 D225 -0.70478 0.00000 0.00040 0.00036 0.00076 -0.70402 D226 1.38729 0.00000 0.00039 0.00034 0.00073 1.38802 D227 -0.94223 0.00000 -0.00005 0.00010 0.00004 -0.94219 D228 1.11479 0.00000 -0.00002 0.00007 0.00004 1.11483 D229 -3.07387 0.00000 -0.00002 0.00010 0.00007 -3.07380 D230 -2.95314 0.00000 -0.00006 0.00005 -0.00001 -2.95315 D231 -0.89612 0.00000 -0.00003 0.00002 -0.00001 -0.89614 D232 1.19841 0.00000 -0.00003 0.00005 0.00002 1.19842 D233 1.29227 -0.00001 -0.00004 0.00000 -0.00004 1.29224 D234 -2.93389 0.00000 -0.00001 -0.00003 -0.00004 -2.93393 D235 -0.83936 0.00000 -0.00001 0.00000 -0.00001 -0.83937 D236 1.16367 0.00000 -0.00001 -0.00001 -0.00002 1.16365 D237 -1.05798 0.00000 -0.00003 0.00009 0.00006 -1.05792 D238 -3.10474 0.00000 -0.00001 0.00004 0.00003 -3.10471 D239 3.09093 0.00000 -0.00005 0.00001 -0.00004 3.09088 D240 -0.02200 0.00000 -0.00007 0.00001 -0.00007 -0.02207 D241 1.04171 0.00000 0.00002 0.00005 0.00007 1.04178 D242 3.13135 0.00000 0.00003 0.00005 0.00008 3.13143 D243 -1.06392 0.00000 0.00003 0.00005 0.00008 -1.06384 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003482 0.001800 NO RMS Displacement 0.000803 0.001200 YES Predicted change in Energy=-3.475722D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 07:32:14 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.379514 -0.197879 -0.771001 2 6 0 5.556123 0.758760 0.434840 3 6 0 5.808661 2.064988 -0.311302 4 6 0 7.341622 2.261797 -0.402210 5 6 0 8.020678 0.979672 -0.796839 6 1 0 5.365600 2.884265 0.263526 7 1 0 7.527719 3.022812 -1.174578 8 1 0 9.061621 0.992846 -1.097368 9 1 0 6.098800 0.761153 1.388889 10 8 0 6.071155 -0.337976 -0.372774 11 8 0 4.206813 0.525752 0.595766 12 8 0 5.195778 2.077853 -1.586466 13 1 0 5.342807 1.208297 -1.993715 14 8 0 7.893045 2.659748 0.854815 15 1 0 7.602640 3.569802 1.032261 16 6 0 8.036514 -1.470921 -1.198594 17 8 0 7.211776 -2.524587 -1.051608 18 8 0 9.170011 -1.537395 -1.623349 19 6 0 7.762398 -3.800536 -1.427625 20 1 0 8.035511 -3.798979 -2.485887 21 1 0 8.649136 -4.021372 -0.828491 22 1 0 6.971391 -4.523395 -1.230860 23 6 0 2.598886 0.219569 2.372350 24 6 0 1.436728 -0.254576 0.321982 25 6 0 2.307287 -1.499450 -0.041075 26 6 0 3.393417 -1.734491 1.035301 27 6 0 3.810286 -0.384505 1.636964 28 1 0 2.543217 -0.239144 3.366366 29 1 0 2.793478 -1.288360 -0.997753 30 1 0 2.920662 -2.298645 1.854157 31 1 0 4.635473 -0.517550 2.342443 32 1 0 1.909658 0.635674 -0.108474 33 8 0 1.355220 -0.098695 1.742332 34 8 0 0.155031 -0.326367 -0.238732 35 8 0 1.537067 -2.675628 -0.266385 36 1 0 1.400185 -3.132414 0.578723 37 8 0 4.460576 -2.538491 0.602944 38 1 0 5.053288 -2.012916 0.032765 39 6 0 2.799271 1.730162 2.598556 40 8 0 1.775245 2.527139 2.307866 41 8 0 3.844778 2.140277 3.052546 42 6 0 -2.068480 0.449129 0.271371 43 6 0 -3.606955 -1.012156 -0.826158 44 6 0 -3.082421 -2.046464 0.196868 45 6 0 -1.553206 -2.045880 0.199378 46 6 0 -0.998526 -0.621149 0.555793 47 1 0 -2.758613 0.460073 1.125695 48 1 0 -3.426049 -3.036889 -0.133958 49 1 0 -1.217653 -2.749206 0.978518 50 1 0 -0.750191 -0.573651 1.614344 51 1 0 -3.618155 -1.433570 -1.835144 52 8 0 -2.786579 0.144517 -0.923214 53 8 0 -4.910418 -0.682384 -0.407594 54 8 0 -3.521992 -1.769101 1.515920 55 1 0 -4.482481 -1.612115 1.472259 56 8 0 -1.167539 -2.476398 -1.081526 57 1 0 -0.190347 -2.440644 -1.095632 58 6 0 -1.472913 1.844801 0.181178 59 8 0 -2.019355 2.587078 -0.784109 60 8 0 -0.633542 2.260491 0.957123 61 6 0 -1.526643 3.940012 -0.895033 62 1 0 -2.078846 4.376158 -1.726486 63 1 0 -1.715178 4.487507 0.031060 64 1 0 -0.454141 3.932847 -1.100804 65 6 0 -7.281658 -0.491348 -0.823990 66 6 0 -6.943518 1.439571 0.589040 67 6 0 -5.864950 2.060009 -0.342317 68 6 0 -5.750031 1.277902 -1.659468 69 6 0 -5.854782 -0.225904 -1.391174 70 1 0 -7.938909 -0.730032 -1.665833 71 1 0 -4.896350 2.041292 0.176282 72 1 0 -6.626301 1.545122 -2.261570 73 1 0 -5.704906 -0.795049 -2.316677 74 1 0 -6.482948 0.792819 1.339515 75 8 0 -7.854105 0.637033 -0.200013 76 8 0 -7.674716 2.401825 1.247580 77 1 0 -7.747720 3.158738 0.637442 78 8 0 -6.233690 3.408018 -0.621437 79 1 0 -5.729337 3.670331 -1.409613 80 8 0 -4.631743 1.695187 -2.418243 81 1 0 -3.821129 1.443865 -1.930125 82 6 0 -7.241129 -1.711515 0.105557 83 8 0 -7.278452 -2.845617 -0.623306 84 8 0 -7.155517 -1.680797 1.312624 85 1 0 0.999456 2.034314 1.957399 86 6 0 -7.180336 -4.069227 0.128970 87 1 0 -8.002159 -4.142384 0.845231 88 1 0 -7.237345 -4.870696 -0.607529 89 1 0 -6.231034 -4.110078 0.670294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1242380 0.0232895 0.0213900 Leave Link 202 at Thu Mar 27 07:32:14 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7761.6354895089 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 07:32:14 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 717 717 717 722 729 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 07:32:17 2014, MaxMem= 1048576000 cpu: 20.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 07:32:17 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= 0.000004 0.000027 -0.000037 Rot= 1.000000 0.000012 0.000000 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 07:32:19 2014, MaxMem= 1048576000 cpu: 14.6 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.98177890140 DIIS: error= 1.27D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98177890140 IErMin= 1 ErrMin= 1.27D-05 ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-07 BMatP= 9.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.407 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=1.14D-04 OVMax= 1.45D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.91D-06 CP: 1.00D+00 E= -2856.98178055822 Delta-E= -0.000001656825 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.98178055822 IErMin= 2 ErrMin= 1.70D-06 ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-08 BMatP= 9.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-01 0.106D+01 Coeff: -0.580D-01 0.106D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.78D-07 MaxDP=1.89D-05 DE=-1.66D-06 OVMax= 3.20D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.47D-07 CP: 1.00D+00 1.08D+00 E= -2856.98178056120 Delta-E= -0.000000002983 Rises=F Damp=F DIIS: error= 2.93D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.98178056120 IErMin= 2 ErrMin= 1.70D-06 ErrMax= 2.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-08 BMatP= 1.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-01 0.632D+00 0.415D+00 Coeff: -0.468D-01 0.632D+00 0.415D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.01D-07 MaxDP=1.43D-05 DE=-2.98D-09 OVMax= 2.35D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 1.00D+00 1.09D+00 5.07D-01 E= -2856.98178058086 Delta-E= -0.000000019656 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.98178058086 IErMin= 4 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-01 0.214D+00 0.214D+00 0.590D+00 Coeff: -0.174D-01 0.214D+00 0.214D+00 0.590D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.00D-08 MaxDP=6.09D-06 DE=-1.97D-08 OVMax= 8.71D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 4.12D-08 CP: 1.00D+00 1.09D+00 5.34D-01 7.43D-01 E= -2856.98178058144 Delta-E= -0.000000000584 Rises=F Damp=F DIIS: error= 6.10D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.98178058144 IErMin= 5 ErrMin= 6.10D-07 ErrMax= 6.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-10 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-02 0.541D-01 0.843D-01 0.396D+00 0.470D+00 Coeff: -0.501D-02 0.541D-01 0.843D-01 0.396D+00 0.470D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=2.57D-06 DE=-5.84D-10 OVMax= 3.54D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 1.09D+00 5.45D-01 8.14D-01 6.09D-01 E= -2856.98178058214 Delta-E= -0.000000000698 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.98178058214 IErMin= 6 ErrMin= 1.04D-07 ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 3.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-03 0.952D-03 0.160D-01 0.122D+00 0.225D+00 0.637D+00 Coeff: -0.397D-03 0.952D-03 0.160D-01 0.122D+00 0.225D+00 0.637D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=6.22D-09 MaxDP=4.90D-07 DE=-6.98D-10 OVMax= 7.68D-07 SCF Done: E(RB3LYP) = -2856.98178058 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0086 KE= 2.832511583540D+03 PE=-2.221608034134D+04 EE= 8.764951487709D+03 Leave Link 502 at Thu Mar 27 07:34:11 2014, MaxMem= 1048576000 cpu: 894.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 07:34:11 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 07:34:11 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 07:35:05 2014, MaxMem= 1048576000 cpu: 430.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.93756103D-01-1.19591886D+00-1.12499525D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012233 -0.000002456 0.000003568 2 6 -0.000004911 -0.000002276 -0.000003038 3 6 0.000010691 0.000004251 0.000004440 4 6 -0.000004989 -0.000004821 -0.000003919 5 6 0.000000872 0.000008127 -0.000001097 6 1 -0.000001012 0.000003542 -0.000001894 7 1 0.000002551 0.000000353 -0.000000923 8 1 0.000001947 -0.000000205 -0.000001820 9 1 0.000000043 0.000001679 0.000000350 10 8 0.000007127 -0.000002637 -0.000001619 11 8 -0.000003332 -0.000000683 0.000003622 12 8 -0.000005660 -0.000002438 -0.000003252 13 1 0.000001405 0.000002506 -0.000001228 14 8 0.000001492 0.000003044 0.000003060 15 1 -0.000001346 0.000000755 -0.000001961 16 6 0.000000305 -0.000005331 0.000005340 17 8 -0.000000345 0.000000514 -0.000000096 18 8 0.000002393 0.000001796 -0.000002492 19 6 -0.000000170 0.000004688 0.000003888 20 1 0.000000855 -0.000000426 -0.000001544 21 1 0.000002692 -0.000000011 0.000002601 22 1 -0.000002062 -0.000001831 0.000001832 23 6 -0.000009705 0.000000551 -0.000002287 24 6 -0.000008194 -0.000012992 -0.000004987 25 6 0.000000889 -0.000006360 0.000004794 26 6 0.000002433 -0.000000045 0.000003589 27 6 0.000000486 0.000003196 -0.000006973 28 1 0.000001979 0.000001222 0.000006200 29 1 0.000002714 0.000002290 -0.000003022 30 1 -0.000003810 0.000003465 0.000003399 31 1 0.000002923 -0.000001025 0.000000008 32 1 -0.000000749 0.000000330 -0.000001475 33 8 0.000006246 0.000004815 0.000013103 34 8 0.000009629 0.000006616 -0.000007694 35 8 0.000001820 0.000006810 0.000003034 36 1 0.000000081 0.000000408 -0.000000788 37 8 0.000003795 0.000002182 -0.000005804 38 1 0.000000729 0.000001614 0.000005162 39 6 0.000010942 -0.000005958 -0.000002938 40 8 -0.000009085 0.000005531 -0.000006564 41 8 0.000000040 -0.000000865 -0.000000003 42 6 0.000000086 -0.000002019 -0.000008809 43 6 0.000004362 0.000002857 0.000004198 44 6 -0.000003815 -0.000000635 0.000005347 45 6 0.000008038 0.000011806 0.000007465 46 6 -0.000009060 -0.000009703 -0.000002904 47 1 -0.000002267 0.000003088 0.000001732 48 1 -0.000001551 -0.000000781 -0.000001026 49 1 0.000000246 -0.000003626 -0.000000326 50 1 0.000001007 0.000001152 0.000003558 51 1 0.000001827 -0.000005606 -0.000000336 52 8 -0.000005889 0.000004487 0.000004530 53 8 0.000004061 0.000007292 -0.000009650 54 8 -0.000002264 0.000006064 -0.000003004 55 1 -0.000002778 -0.000004943 0.000003617 56 8 0.000000174 -0.000004752 -0.000003278 57 1 0.000004159 -0.000001311 -0.000001122 58 6 0.000003576 -0.000006558 0.000000306 59 8 -0.000009472 0.000008362 -0.000005438 60 8 0.000002349 0.000001308 0.000005798 61 6 -0.000000436 -0.000006672 -0.000003917 62 1 -0.000002362 0.000000454 -0.000003720 63 1 -0.000001180 0.000002684 -0.000000225 64 1 0.000002629 0.000000454 0.000000011 65 6 -0.000010418 0.000012083 0.000003789 66 6 -0.000005216 -0.000010258 -0.000005159 67 6 0.000004894 -0.000001093 -0.000008811 68 6 -0.000009202 -0.000017059 0.000006382 69 6 0.000010718 -0.000005477 0.000011524 70 1 -0.000001116 -0.000001363 -0.000000739 71 1 0.000001962 -0.000001227 0.000000866 72 1 -0.000002217 -0.000001580 -0.000002967 73 1 0.000000201 -0.000002559 -0.000003120 74 1 0.000006993 -0.000000500 -0.000000299 75 8 0.000008262 -0.000001443 0.000001004 76 8 -0.000008338 0.000005041 -0.000006491 77 1 0.000002394 0.000004121 -0.000001082 78 8 -0.000002106 0.000004782 0.000006457 79 1 -0.000001832 -0.000003446 -0.000000886 80 8 0.000007177 0.000009020 -0.000003661 81 1 0.000001041 -0.000002300 -0.000000173 82 6 -0.000011689 -0.000008723 -0.000013874 83 8 0.000003050 0.000005415 0.000006763 84 8 0.000005054 -0.000003497 0.000008869 85 1 -0.000002829 0.000002818 0.000000425 86 6 0.000001780 -0.000002768 0.000002540 87 1 -0.000002452 -0.000000208 0.000002518 88 1 0.000000814 -0.000002164 -0.000000693 89 1 0.000002161 -0.000000936 0.000003437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017059 RMS 0.000004848 Leave Link 716 at Thu Mar 27 07:35:05 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 0.000013617 RMS 0.000002869 Search for a local minimum. Step number 34 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .28686D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -4.00D-08 DEPred=-3.48D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.51D-03 DXMaxT set to 5.80D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 0 1 1 0 1 0 1 ITU= 0 -1 1 1 1 1 0 -1 1 0 0 -1 1 0 Eigenvalues --- 0.00072 0.00170 0.00257 0.00330 0.00480 Eigenvalues --- 0.00547 0.00603 0.00620 0.00631 0.00807 Eigenvalues --- 0.00855 0.00951 0.01040 0.01067 0.01095 Eigenvalues --- 0.01173 0.01282 0.01291 0.01317 0.01362 Eigenvalues --- 0.01432 0.01456 0.01506 0.01536 0.01538 Eigenvalues --- 0.01565 0.01653 0.01752 0.01855 0.01969 Eigenvalues --- 0.02022 0.02134 0.02167 0.02173 0.02232 Eigenvalues --- 0.02279 0.02614 0.02969 0.03111 0.03199 Eigenvalues --- 0.03502 0.03555 0.03694 0.03866 0.04147 Eigenvalues --- 0.04174 0.04305 0.04359 0.04504 0.04540 Eigenvalues --- 0.04605 0.04663 0.04713 0.04762 0.04859 Eigenvalues --- 0.04921 0.04988 0.05010 0.05029 0.05152 Eigenvalues --- 0.05345 0.05414 0.05500 0.05522 0.05581 Eigenvalues --- 0.05626 0.05747 0.05781 0.05850 0.06020 Eigenvalues --- 0.06078 0.06096 0.06247 0.06375 0.06424 Eigenvalues --- 0.06486 0.06601 0.06691 0.06749 0.06823 Eigenvalues --- 0.06930 0.07043 0.07148 0.07205 0.07388 Eigenvalues --- 0.07498 0.07623 0.07737 0.07885 0.07957 Eigenvalues --- 0.08193 0.08579 0.08684 0.09210 0.09545 Eigenvalues --- 0.09720 0.10011 0.10243 0.10257 0.10275 Eigenvalues --- 0.10494 0.10674 0.10704 0.10716 0.11558 Eigenvalues --- 0.11600 0.12101 0.12190 0.12783 0.13341 Eigenvalues --- 0.13557 0.14794 0.15866 0.15893 0.15948 Eigenvalues --- 0.15976 0.15991 0.15999 0.16001 0.16008 Eigenvalues --- 0.16015 0.16017 0.16034 0.16041 0.16046 Eigenvalues --- 0.16057 0.16107 0.16154 0.16185 0.16351 Eigenvalues --- 0.16638 0.16776 0.16840 0.17098 0.17228 Eigenvalues --- 0.18080 0.18290 0.18707 0.18788 0.19180 Eigenvalues --- 0.19470 0.19996 0.20048 0.20201 0.20589 Eigenvalues --- 0.20788 0.21103 0.21440 0.21787 0.22066 Eigenvalues --- 0.22869 0.23413 0.23635 0.23981 0.24460 Eigenvalues --- 0.24960 0.24995 0.25002 0.25022 0.25081 Eigenvalues --- 0.25160 0.25329 0.25429 0.25973 0.26345 Eigenvalues --- 0.26799 0.26950 0.27322 0.27417 0.27537 Eigenvalues --- 0.27614 0.27850 0.28020 0.28091 0.28482 Eigenvalues --- 0.28705 0.29027 0.29684 0.30209 0.30462 Eigenvalues --- 0.30519 0.30569 0.30586 0.30644 0.30675 Eigenvalues --- 0.30695 0.30732 0.30806 0.30863 0.30911 Eigenvalues --- 0.31023 0.31124 0.31146 0.31209 0.31255 Eigenvalues --- 0.31325 0.31581 0.31625 0.31764 0.31783 Eigenvalues --- 0.31803 0.31864 0.31919 0.31929 0.31937 Eigenvalues --- 0.31943 0.32171 0.32261 0.32660 0.33472 Eigenvalues --- 0.34177 0.35817 0.36207 0.37025 0.37586 Eigenvalues --- 0.38174 0.38482 0.39132 0.39696 0.40504 Eigenvalues --- 0.40853 0.40927 0.41086 0.41307 0.41585 Eigenvalues --- 0.42063 0.42315 0.42632 0.42865 0.42980 Eigenvalues --- 0.43631 0.44223 0.44314 0.44475 0.44760 Eigenvalues --- 0.45113 0.46529 0.47611 0.51035 0.51364 Eigenvalues --- 0.52159 0.52491 0.53015 0.53149 0.53349 Eigenvalues --- 0.53530 0.53604 0.53912 0.54071 0.54128 Eigenvalues --- 0.54191 0.54262 0.55236 0.57102 0.64989 Eigenvalues --- 0.68425 0.88521 0.89353 0.89958 0.90307 Eigenvalues --- 1.13259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-7.63624099D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.24D-08 SmlDif= 1.00D-05 RMS Error= 0.7643872479D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.14956 0.00857 -0.28773 0.03528 0.09431 Iteration 1 RMS(Cart)= 0.00040689 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.71D-03 DCOld= 1.00D+10 DXMaxT= 5.80D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53420 0.00001 0.00000 0.00000 0.00001 2.53420 R2 2.59795 -0.00001 -0.00001 -0.00001 -0.00002 2.59794 R3 2.82520 0.00000 0.00000 0.00000 0.00001 2.82521 R4 2.88252 0.00001 0.00001 0.00001 0.00001 2.88253 R5 2.07415 0.00000 0.00000 0.00000 0.00000 2.07415 R6 2.75170 0.00000 0.00000 0.00000 0.00000 2.75170 R7 2.60538 0.00000 0.00000 -0.00001 0.00000 2.60537 R8 2.92570 0.00000 -0.00001 -0.00001 -0.00002 2.92568 R9 2.06832 0.00000 0.00000 0.00000 0.00000 2.06831 R10 2.67370 0.00000 0.00000 0.00000 0.00000 2.67371 R11 2.84132 0.00000 -0.00001 0.00000 -0.00001 2.84131 R12 2.07898 0.00000 0.00000 0.00000 0.00000 2.07898 R13 2.70075 0.00000 0.00002 0.00001 0.00003 2.70078 R14 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R15 2.71877 0.00000 0.00000 -0.00001 -0.00001 2.71876 R16 1.83566 0.00000 0.00000 0.00000 0.00000 1.83566 R17 1.83607 0.00000 0.00000 0.00000 0.00000 1.83607 R18 2.54378 0.00000 0.00000 0.00000 0.00000 2.54378 R19 2.29090 0.00000 0.00000 0.00000 0.00000 2.29090 R20 2.72056 0.00000 0.00000 0.00000 0.00000 2.72056 R21 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R22 2.06494 0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.05879 0.00000 0.00000 0.00000 0.00000 2.05879 R24 2.91115 0.00000 -0.00001 0.00001 0.00000 2.91115 R25 2.07146 0.00001 0.00000 0.00001 0.00000 2.07146 R26 2.70232 -0.00001 0.00000 -0.00001 -0.00002 2.70230 R27 2.91117 0.00000 -0.00001 -0.00001 -0.00002 2.91115 R28 2.95148 0.00000 -0.00001 0.00001 0.00000 2.95148 R29 2.07139 0.00000 0.00000 0.00000 0.00000 2.07138 R30 2.70458 0.00001 0.00001 0.00002 0.00003 2.70461 R31 2.64717 0.00000 0.00000 -0.00002 -0.00002 2.64715 R32 2.92359 0.00000 0.00000 -0.00001 -0.00001 2.92358 R33 2.06679 0.00000 0.00000 0.00000 0.00000 2.06679 R34 2.69072 -0.00001 -0.00001 0.00000 0.00000 2.69072 R35 2.90197 -0.00001 0.00000 0.00000 0.00000 2.90197 R36 2.08067 0.00000 -0.00001 0.00000 0.00000 2.08066 R37 2.65382 0.00000 0.00001 0.00000 0.00001 2.65383 R38 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R39 2.70492 0.00001 -0.00001 0.00001 0.00001 2.70493 R40 1.83372 0.00000 0.00000 0.00000 -0.00001 1.83371 R41 1.84443 0.00000 0.00000 0.00000 0.00000 1.84443 R42 2.51291 0.00001 0.00001 0.00002 0.00003 2.51294 R43 2.28913 0.00000 -0.00001 0.00000 -0.00001 2.28912 R44 1.85881 0.00000 -0.00001 0.00000 0.00000 1.85881 R45 2.90993 0.00001 -0.00001 0.00001 0.00001 2.90993 R46 2.07549 0.00000 0.00000 0.00000 0.00000 2.07550 R47 2.69608 0.00000 0.00000 0.00000 0.00001 2.69609 R48 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R49 2.92237 0.00000 0.00000 0.00000 0.00000 2.92237 R50 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R51 2.68602 0.00000 0.00000 -0.00001 -0.00001 2.68601 R52 2.66107 -0.00001 -0.00001 0.00000 -0.00001 2.66106 R53 2.88980 0.00001 0.00000 0.00001 0.00001 2.88981 R54 2.07738 0.00000 0.00000 0.00000 0.00000 2.07738 R55 2.67918 0.00000 0.00000 0.00000 0.00000 2.67918 R56 2.96666 -0.00001 -0.00001 -0.00001 -0.00002 2.96664 R57 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 R58 2.65559 0.00001 0.00000 0.00000 0.00001 2.65559 R59 2.05664 0.00000 0.00000 0.00001 0.00001 2.05665 R60 2.71728 -0.00001 -0.00002 -0.00002 -0.00004 2.71724 R61 1.84099 0.00000 0.00000 0.00000 0.00000 1.84100 R62 1.84805 0.00000 0.00000 0.00000 0.00000 1.84806 R63 2.52217 0.00001 0.00001 0.00001 0.00002 2.52219 R64 2.29851 0.00001 -0.00001 0.00000 -0.00001 2.29850 R65 2.72900 0.00000 0.00000 0.00000 -0.00001 2.72899 R66 2.05838 0.00000 0.00000 0.00000 0.00000 2.05839 R67 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 R68 2.06375 0.00000 0.00000 0.00000 0.00000 2.06375 R69 2.94466 0.00001 0.00000 0.00002 0.00002 2.94468 R70 2.06806 0.00000 0.00000 0.00000 0.00000 2.06806 R71 2.66598 -0.00001 0.00000 0.00000 0.00000 2.66598 R72 2.89967 0.00001 -0.00001 0.00001 0.00000 2.89967 R73 2.93710 0.00000 0.00001 -0.00001 0.00000 2.93710 R74 2.06459 0.00000 0.00000 0.00001 0.00000 2.06459 R75 2.73576 -0.00001 0.00000 0.00000 0.00000 2.73576 R76 2.60087 0.00001 0.00000 0.00001 0.00001 2.60088 R77 2.90292 0.00000 -0.00001 -0.00001 -0.00002 2.90290 R78 2.07654 0.00000 0.00000 0.00000 0.00000 2.07653 R79 2.69311 0.00000 0.00000 0.00000 0.00001 2.69312 R80 2.89343 0.00000 0.00000 0.00000 0.00000 2.89343 R81 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 R82 2.67277 0.00001 0.00001 0.00001 0.00002 2.67279 R83 2.07263 0.00000 0.00000 0.00001 0.00000 2.07263 R84 1.84238 0.00000 0.00000 0.00001 0.00000 1.84238 R85 1.83644 0.00000 0.00001 0.00000 0.00000 1.83645 R86 1.85011 0.00000 0.00000 0.00000 0.00000 1.85012 R87 2.54856 -0.00001 -0.00001 -0.00001 -0.00003 2.54853 R88 2.28749 0.00001 0.00000 0.00001 0.00001 2.28750 R89 2.72066 0.00000 0.00000 0.00001 0.00001 2.72067 R90 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R91 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R92 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A1 2.15325 0.00000 0.00000 0.00001 0.00001 2.15326 A2 2.13186 0.00000 0.00000 -0.00001 -0.00001 2.13185 A3 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A4 1.91927 0.00000 0.00002 -0.00001 0.00001 1.91928 A5 1.89138 0.00000 0.00000 0.00001 0.00001 1.89139 A6 1.94319 0.00001 -0.00001 0.00001 0.00000 1.94320 A7 1.88479 0.00000 0.00000 -0.00001 -0.00001 1.88478 A8 1.96361 0.00000 -0.00001 0.00000 -0.00002 1.96360 A9 1.85835 0.00000 0.00001 0.00000 0.00000 1.85835 A10 1.87707 0.00000 0.00001 0.00000 0.00001 1.87708 A11 1.89344 0.00000 0.00000 0.00000 0.00000 1.89344 A12 1.95728 0.00000 -0.00001 0.00000 0.00000 1.95727 A13 1.91400 0.00000 0.00000 0.00000 0.00001 1.91400 A14 1.95501 0.00000 0.00000 0.00000 0.00001 1.95502 A15 1.86626 0.00000 -0.00001 -0.00001 -0.00002 1.86624 A16 1.93285 0.00000 0.00000 0.00000 0.00001 1.93286 A17 1.87198 0.00000 0.00000 0.00001 0.00000 1.87198 A18 1.94527 0.00000 0.00000 -0.00001 0.00000 1.94527 A19 1.90625 0.00000 0.00000 0.00000 -0.00001 1.90625 A20 1.86924 0.00000 0.00000 0.00001 0.00001 1.86925 A21 1.93865 0.00000 -0.00001 -0.00001 -0.00001 1.93864 A22 2.12678 0.00000 0.00000 0.00000 0.00000 2.12678 A23 2.06614 0.00000 0.00000 0.00000 0.00000 2.06614 A24 2.09014 0.00000 0.00000 0.00001 0.00000 2.09014 A25 2.00481 0.00000 0.00001 0.00001 0.00001 2.00482 A26 2.05007 -0.00001 0.00000 -0.00001 -0.00001 2.05007 A27 1.87984 0.00000 0.00001 0.00000 0.00001 1.87985 A28 1.88191 0.00000 -0.00001 0.00000 -0.00001 1.88189 A29 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A30 2.16252 0.00000 0.00000 0.00000 0.00000 2.16252 A31 2.17511 0.00000 0.00000 0.00000 0.00001 2.17512 A32 2.01627 0.00000 0.00000 0.00000 0.00000 2.01627 A33 1.92539 0.00000 0.00000 0.00000 0.00000 1.92539 A34 1.92440 0.00000 0.00000 0.00000 0.00001 1.92440 A35 1.83712 0.00000 0.00000 0.00000 0.00001 1.83713 A36 1.90541 0.00000 0.00000 0.00000 0.00000 1.90541 A37 1.93612 0.00000 0.00000 0.00000 -0.00001 1.93611 A38 1.93486 0.00000 0.00000 0.00000 0.00000 1.93486 A39 1.88464 0.00000 -0.00001 0.00001 -0.00001 1.88464 A40 1.96742 0.00000 -0.00001 -0.00001 -0.00001 1.96741 A41 1.93084 -0.00001 0.00000 -0.00001 -0.00001 1.93083 A42 1.83611 0.00000 0.00001 0.00002 0.00002 1.83613 A43 1.85854 0.00000 0.00001 0.00001 0.00002 1.85856 A44 1.97801 0.00000 0.00001 -0.00001 0.00000 1.97801 A45 1.89185 0.00000 -0.00002 -0.00001 -0.00003 1.89182 A46 1.92756 0.00000 0.00001 0.00000 0.00002 1.92758 A47 1.95637 0.00000 -0.00001 0.00007 0.00006 1.95644 A48 1.90270 0.00000 -0.00001 -0.00001 -0.00002 1.90268 A49 1.85375 0.00000 0.00001 -0.00003 -0.00003 1.85373 A50 1.92913 0.00000 0.00000 -0.00001 -0.00001 1.92912 A51 1.92909 0.00000 -0.00001 -0.00001 -0.00002 1.92907 A52 1.87264 0.00000 0.00000 -0.00002 -0.00002 1.87262 A53 1.97542 0.00000 0.00000 0.00002 0.00002 1.97543 A54 1.90267 0.00000 0.00001 -0.00002 -0.00001 1.90266 A55 1.94374 0.00000 0.00001 0.00001 0.00002 1.94375 A56 1.83536 0.00000 0.00000 0.00002 0.00001 1.83537 A57 1.90669 0.00000 -0.00001 -0.00002 -0.00003 1.90666 A58 1.86903 0.00000 -0.00001 0.00000 -0.00001 1.86902 A59 1.98916 0.00000 0.00001 -0.00001 0.00001 1.98916 A60 1.85002 0.00000 0.00001 0.00000 0.00001 1.85003 A61 2.00163 0.00000 -0.00001 0.00001 0.00001 2.00164 A62 1.83579 0.00000 -0.00001 0.00002 0.00001 1.83580 A63 1.89031 0.00000 0.00000 -0.00001 -0.00001 1.89030 A64 1.92567 0.00000 0.00000 0.00001 0.00001 1.92567 A65 1.91326 0.00000 0.00001 0.00000 0.00001 1.91327 A66 1.89471 0.00000 -0.00001 -0.00001 -0.00002 1.89469 A67 1.91035 0.00000 0.00001 0.00002 0.00003 1.91037 A68 1.92898 0.00000 -0.00001 -0.00001 -0.00001 1.92897 A69 1.99538 0.00000 0.00001 -0.00001 0.00000 1.99538 A70 2.12438 0.00000 0.00002 -0.00003 -0.00002 2.12436 A71 1.90429 0.00000 0.00000 0.00004 0.00004 1.90433 A72 1.91031 0.00000 0.00000 -0.00001 -0.00001 1.91030 A73 2.04364 0.00000 -0.00001 -0.00001 -0.00002 2.04362 A74 2.09356 0.00000 0.00001 0.00000 0.00001 2.09357 A75 2.14559 0.00000 0.00000 0.00001 0.00001 2.14559 A76 1.96596 0.00001 -0.00001 0.00001 -0.00001 1.96595 A77 1.87534 0.00000 0.00000 0.00000 0.00000 1.87534 A78 1.93477 0.00000 0.00001 0.00000 0.00001 1.93477 A79 1.95722 0.00001 0.00002 0.00004 0.00006 1.95728 A80 1.91469 0.00000 -0.00002 0.00000 -0.00003 1.91467 A81 1.85792 0.00000 -0.00001 -0.00003 -0.00004 1.85788 A82 1.92149 0.00000 0.00000 -0.00001 -0.00001 1.92148 A83 1.93491 0.00000 -0.00002 -0.00001 -0.00003 1.93488 A84 1.97542 0.00001 0.00002 0.00000 0.00002 1.97544 A85 1.84830 0.00000 -0.00001 0.00001 0.00001 1.84831 A86 1.83021 0.00000 0.00002 0.00000 0.00001 1.83022 A87 1.93374 0.00000 0.00000 0.00001 0.00001 1.93375 A88 1.94333 0.00000 -0.00001 -0.00001 -0.00002 1.94331 A89 1.91773 0.00000 0.00000 -0.00001 -0.00002 1.91771 A90 1.87285 0.00000 -0.00001 0.00000 -0.00002 1.87283 A91 1.96001 0.00000 0.00000 0.00001 0.00001 1.96002 A92 1.88959 0.00000 0.00000 -0.00001 -0.00001 1.88958 A93 1.88435 0.00000 0.00003 0.00001 0.00004 1.88439 A94 1.93835 0.00000 -0.00001 0.00000 0.00000 1.93835 A95 1.93269 0.00000 0.00001 -0.00001 0.00000 1.93269 A96 1.88118 0.00000 0.00000 0.00000 0.00001 1.88118 A97 1.84713 0.00000 -0.00001 -0.00002 -0.00002 1.84710 A98 1.88717 0.00000 0.00000 0.00002 0.00002 1.88719 A99 1.96926 0.00000 0.00000 0.00001 0.00001 1.96927 A100 1.94483 0.00000 0.00000 -0.00001 -0.00001 1.94481 A101 1.89052 0.00000 0.00000 0.00001 0.00001 1.89053 A102 1.92370 0.00000 0.00000 0.00003 0.00003 1.92373 A103 1.92518 0.00000 0.00000 -0.00002 -0.00001 1.92516 A104 1.92127 0.00000 0.00001 -0.00001 0.00000 1.92127 A105 1.88375 0.00000 -0.00001 -0.00001 -0.00002 1.88372 A106 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A107 1.99005 0.00000 0.00000 -0.00001 -0.00002 1.99003 A108 2.07025 0.00000 0.00000 0.00001 0.00001 2.07025 A109 1.87078 0.00000 0.00000 0.00001 0.00001 1.87079 A110 1.85061 0.00000 0.00000 -0.00001 -0.00001 1.85060 A111 1.97483 0.00000 -0.00001 -0.00002 -0.00003 1.97480 A112 2.14874 0.00000 0.00002 0.00000 0.00002 2.14876 A113 2.15778 0.00000 -0.00001 0.00001 0.00001 2.15779 A114 2.02294 0.00000 0.00000 -0.00001 -0.00001 2.02293 A115 1.83464 0.00000 0.00001 0.00000 0.00000 1.83464 A116 1.92367 0.00000 0.00000 0.00000 0.00000 1.92366 A117 1.92132 0.00000 0.00001 0.00001 0.00001 1.92134 A118 1.93799 0.00000 -0.00001 -0.00001 -0.00002 1.93798 A119 1.93549 0.00000 0.00000 0.00001 0.00000 1.93550 A120 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A121 1.88294 0.00000 0.00000 -0.00001 -0.00001 1.88293 A122 1.97828 0.00000 0.00000 0.00000 0.00000 1.97828 A123 1.90898 0.00000 -0.00001 0.00001 0.00000 1.90898 A124 1.84521 0.00000 -0.00002 -0.00001 -0.00003 1.84518 A125 1.88434 0.00000 0.00002 -0.00001 0.00000 1.88435 A126 1.95929 0.00000 0.00001 0.00002 0.00003 1.95933 A127 1.93413 0.00000 0.00001 -0.00001 -0.00001 1.93412 A128 1.90834 0.00000 0.00002 0.00001 0.00003 1.90837 A129 1.95660 -0.00001 0.00000 -0.00005 -0.00005 1.95655 A130 1.88745 0.00000 -0.00001 0.00002 0.00001 1.88746 A131 1.88512 0.00001 0.00000 0.00005 0.00005 1.88516 A132 1.89041 0.00000 -0.00001 -0.00001 -0.00003 1.89039 A133 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A134 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A135 1.89167 -0.00001 0.00002 -0.00004 -0.00001 1.89166 A136 1.90715 0.00000 0.00000 0.00001 0.00000 1.90715 A137 1.91028 0.00001 -0.00001 0.00003 0.00002 1.91030 A138 1.91412 0.00000 -0.00001 0.00000 -0.00001 1.91411 A139 1.92270 0.00000 0.00000 -0.00001 -0.00001 1.92269 A140 1.86192 0.00000 0.00001 0.00002 0.00003 1.86195 A141 1.94865 -0.00001 -0.00002 -0.00002 -0.00004 1.94861 A142 1.85559 0.00000 0.00001 0.00000 0.00002 1.85561 A143 2.02402 0.00000 0.00000 0.00002 0.00002 2.02404 A144 1.83945 0.00000 0.00000 -0.00001 -0.00001 1.83944 A145 1.87374 0.00001 0.00001 0.00003 0.00004 1.87378 A146 1.96787 0.00000 -0.00002 -0.00001 -0.00003 1.96784 A147 1.89940 0.00000 0.00001 0.00001 0.00002 1.89942 A148 1.86893 0.00000 0.00000 -0.00003 -0.00002 1.86890 A149 1.92184 0.00000 0.00000 0.00000 0.00000 1.92184 A150 1.93098 0.00000 -0.00001 0.00000 -0.00001 1.93097 A151 2.01444 0.00000 0.00002 0.00004 0.00006 2.01450 A152 1.85786 0.00000 0.00000 0.00002 0.00001 1.85787 A153 1.85447 0.00000 -0.00001 -0.00003 -0.00003 1.85443 A154 1.88750 0.00000 0.00001 -0.00001 -0.00001 1.88750 A155 1.91832 0.00000 0.00001 0.00001 0.00002 1.91834 A156 2.19662 0.00000 -0.00001 0.00000 -0.00002 2.19660 A157 2.16786 -0.00001 0.00000 -0.00001 -0.00001 2.16785 A158 2.01576 0.00000 0.00000 0.00001 0.00001 2.01577 A159 1.92643 0.00000 0.00000 0.00000 -0.00001 1.92643 A160 1.84243 0.00000 0.00000 -0.00001 0.00000 1.84243 A161 1.92790 0.00000 0.00000 0.00001 0.00001 1.92790 A162 1.93306 0.00000 0.00000 0.00000 0.00000 1.93306 A163 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A164 1.93095 0.00000 0.00000 0.00000 0.00000 1.93095 D1 -0.01396 0.00000 -0.00004 0.00003 -0.00002 -0.01398 D2 3.11064 0.00000 -0.00001 0.00002 0.00000 3.11064 D3 3.11088 0.00000 -0.00005 0.00002 -0.00003 3.11085 D4 -0.04771 0.00000 -0.00002 0.00001 -0.00001 -0.04772 D5 -0.34562 0.00000 0.00003 0.00002 0.00005 -0.34558 D6 2.81155 0.00000 0.00003 0.00003 0.00006 2.81161 D7 3.11230 0.00000 -0.00001 -0.00004 -0.00005 3.11225 D8 -0.02940 0.00000 -0.00002 -0.00006 -0.00009 -0.02948 D9 -0.04466 0.00000 -0.00002 -0.00005 -0.00006 -0.04473 D10 3.09683 0.00000 -0.00003 -0.00007 -0.00010 3.09673 D11 0.92163 0.00000 0.00002 0.00002 0.00004 0.92167 D12 -1.14737 0.00000 0.00001 0.00001 0.00002 -1.14735 D13 3.07853 0.00000 0.00002 0.00003 0.00005 3.07858 D14 -1.13492 0.00000 0.00001 0.00003 0.00004 -1.13488 D15 3.07926 0.00000 0.00001 0.00002 0.00003 3.07929 D16 1.02198 0.00000 0.00002 0.00003 0.00005 1.02203 D17 3.11012 0.00000 0.00001 0.00002 0.00002 3.11015 D18 1.04112 0.00000 0.00000 0.00001 0.00001 1.04113 D19 -1.01617 0.00000 0.00001 0.00002 0.00004 -1.01613 D20 0.92381 0.00000 -0.00001 -0.00004 -0.00006 0.92376 D21 -1.15462 0.00000 -0.00003 -0.00004 -0.00007 -1.15469 D22 3.01590 0.00000 -0.00002 -0.00003 -0.00005 3.01585 D23 -2.78199 0.00000 0.00001 -0.00002 -0.00001 -2.78200 D24 -0.61842 0.00000 0.00002 -0.00002 0.00000 -0.61842 D25 1.44301 0.00000 0.00001 -0.00004 -0.00002 1.44298 D26 0.78005 0.00000 -0.00002 0.00002 -0.00001 0.78004 D27 2.85866 0.00000 -0.00002 0.00002 -0.00001 2.85865 D28 -1.29904 0.00000 -0.00003 0.00001 -0.00002 -1.29906 D29 2.83578 0.00000 -0.00001 0.00002 0.00000 2.83578 D30 -1.36880 0.00000 -0.00002 0.00002 0.00000 -1.36880 D31 0.75669 0.00000 -0.00002 0.00001 -0.00001 0.75668 D32 -1.37823 0.00000 -0.00002 0.00001 -0.00001 -1.37824 D33 0.70038 0.00000 -0.00002 0.00001 -0.00001 0.70037 D34 2.82587 0.00000 -0.00003 0.00000 -0.00003 2.82584 D35 -0.74088 0.00000 -0.00001 -0.00012 -0.00013 -0.74101 D36 1.37168 0.00000 0.00000 -0.00011 -0.00011 1.37157 D37 -2.81426 0.00000 0.00000 -0.00011 -0.00011 -2.81438 D38 -0.23169 0.00000 0.00004 -0.00004 0.00000 -0.23169 D39 2.92712 0.00000 0.00001 -0.00003 -0.00003 2.92710 D40 -2.28949 0.00000 0.00004 -0.00005 -0.00001 -2.28950 D41 0.86932 0.00000 0.00001 -0.00004 -0.00003 0.86929 D42 1.89270 0.00000 0.00005 -0.00005 0.00000 1.89270 D43 -1.23167 0.00000 0.00001 -0.00004 -0.00002 -1.23169 D44 -1.22588 0.00000 -0.00002 0.00000 -0.00002 -1.22590 D45 2.94074 0.00000 -0.00003 -0.00001 -0.00003 2.94070 D46 0.86051 0.00000 -0.00002 0.00000 -0.00002 0.86049 D47 2.38778 0.00000 0.00006 0.00008 0.00014 2.38793 D48 -1.82381 0.00001 0.00004 0.00008 0.00012 -1.82369 D49 0.30444 0.00000 0.00004 0.00007 0.00012 0.30455 D50 -3.13224 0.00000 -0.00003 -0.00002 -0.00004 -3.13228 D51 0.00946 0.00000 -0.00001 0.00000 -0.00001 0.00945 D52 -1.06563 0.00000 -0.00001 -0.00003 -0.00003 -1.06566 D53 1.04030 0.00000 -0.00001 -0.00003 -0.00003 1.04026 D54 3.12792 0.00000 -0.00001 -0.00002 -0.00003 3.12789 D55 -2.75995 0.00000 0.00002 0.00005 0.00007 -2.75988 D56 1.43213 0.00000 0.00003 0.00004 0.00008 1.43221 D57 -0.67477 0.00000 0.00004 0.00005 0.00009 -0.67469 D58 1.50260 0.00000 0.00003 0.00003 0.00006 1.50266 D59 -0.58850 0.00000 0.00004 0.00003 0.00006 -0.58844 D60 -2.69541 0.00000 0.00004 0.00003 0.00007 -2.69533 D61 -0.73245 0.00000 0.00003 0.00005 0.00008 -0.73237 D62 -2.82355 0.00000 0.00004 0.00005 0.00009 -2.82347 D63 1.35273 0.00000 0.00004 0.00005 0.00010 1.35283 D64 -0.54118 0.00000 -0.00004 -0.00005 -0.00009 -0.54126 D65 -2.59069 0.00000 -0.00002 -0.00006 -0.00009 -2.59078 D66 1.66892 -0.00001 -0.00004 -0.00008 -0.00012 1.66880 D67 2.33372 0.00000 0.00001 -0.00001 -0.00001 2.33371 D68 -0.83718 0.00000 -0.00003 0.00000 -0.00003 -0.83721 D69 -1.90582 0.00000 0.00000 -0.00001 -0.00001 -1.90583 D70 1.20647 0.00000 -0.00004 0.00001 -0.00003 1.20644 D71 0.10445 0.00000 0.00001 0.00001 0.00003 0.10448 D72 -3.06645 0.00000 -0.00003 0.00003 0.00000 -3.06644 D73 1.55172 0.00000 0.00010 0.00005 0.00015 1.55186 D74 -0.52083 0.00000 0.00009 0.00009 0.00018 -0.52066 D75 -2.53752 0.00000 0.00010 0.00007 0.00017 -2.53735 D76 -0.53164 0.00000 0.00011 0.00007 0.00018 -0.53147 D77 -2.60419 0.00000 0.00010 0.00011 0.00021 -2.60399 D78 1.66231 0.00000 0.00011 0.00009 0.00020 1.66250 D79 -2.69107 0.00000 0.00009 0.00004 0.00013 -2.69094 D80 1.51956 0.00000 0.00009 0.00008 0.00016 1.51973 D81 -0.49712 0.00000 0.00009 0.00006 0.00015 -0.49697 D82 1.14995 0.00000 -0.00003 0.00001 -0.00002 1.14993 D83 -0.92684 0.00000 -0.00001 0.00003 0.00001 -0.92682 D84 -2.95816 0.00000 -0.00002 0.00009 0.00006 -2.95809 D85 1.84886 0.00000 0.00008 -0.00024 -0.00016 1.84870 D86 -2.37118 0.00000 0.00006 -0.00024 -0.00018 -2.37136 D87 -0.30969 0.00000 0.00006 -0.00028 -0.00022 -0.30991 D88 -0.54509 0.00000 -0.00011 -0.00009 -0.00020 -0.54529 D89 1.45115 0.00000 -0.00010 -0.00010 -0.00020 1.45095 D90 -2.80950 0.00000 -0.00010 -0.00008 -0.00018 -2.80969 D91 1.50911 0.00000 -0.00010 -0.00013 -0.00023 1.50888 D92 -2.77784 0.00000 -0.00009 -0.00014 -0.00024 -2.77807 D93 -0.75530 0.00000 -0.00010 -0.00012 -0.00022 -0.75552 D94 -2.75676 0.00000 -0.00010 -0.00012 -0.00022 -2.75698 D95 -0.76053 0.00000 -0.00009 -0.00013 -0.00022 -0.76075 D96 1.26201 0.00000 -0.00010 -0.00011 -0.00021 1.26181 D97 -1.53079 0.00000 -0.00018 -0.00023 -0.00042 -1.53121 D98 0.65529 0.00000 -0.00019 -0.00022 -0.00042 0.65487 D99 2.71364 0.00000 -0.00018 -0.00023 -0.00042 2.71322 D100 -0.94205 0.00000 0.00006 0.00006 0.00012 -0.94193 D101 1.12685 0.00000 0.00005 0.00005 0.00010 1.12695 D102 -3.06100 0.00000 0.00005 0.00007 0.00011 -3.06088 D103 -2.95056 0.00000 0.00006 0.00007 0.00014 -2.95042 D104 -0.88165 0.00000 0.00005 0.00007 0.00012 -0.88154 D105 1.21369 0.00000 0.00005 0.00008 0.00013 1.21382 D106 1.31553 0.00000 0.00006 0.00004 0.00011 1.31563 D107 -2.89876 0.00000 0.00005 0.00004 0.00009 -2.89867 D108 -0.80342 0.00000 0.00005 0.00005 0.00010 -0.80331 D109 1.33985 0.00000 0.00001 -0.00004 -0.00002 1.33983 D110 -0.87614 0.00000 0.00002 -0.00001 0.00000 -0.87613 D111 -2.90145 0.00000 0.00001 -0.00003 -0.00002 -2.90147 D112 2.25246 0.00000 -0.00005 0.00012 0.00007 2.25253 D113 -1.92780 0.00000 -0.00004 0.00013 0.00009 -1.92771 D114 0.19431 0.00000 -0.00004 0.00013 0.00009 0.19440 D115 -0.01941 0.00000 -0.00001 0.00012 0.00011 -0.01930 D116 -3.13075 0.00000 0.00003 0.00010 0.00013 -3.13062 D117 -2.76409 0.00000 -0.00003 0.00000 -0.00003 -2.76412 D118 1.41466 0.00000 -0.00004 -0.00003 -0.00007 1.41459 D119 -0.67968 0.00000 -0.00004 -0.00002 -0.00005 -0.67973 D120 1.42709 0.00000 -0.00001 0.00001 0.00000 1.42709 D121 -0.67735 0.00000 -0.00002 -0.00002 -0.00004 -0.67739 D122 -2.77169 0.00000 -0.00001 -0.00001 -0.00002 -2.77171 D123 -0.72834 0.00000 -0.00003 -0.00001 -0.00004 -0.72839 D124 -2.83278 0.00000 -0.00004 -0.00005 -0.00008 -2.83287 D125 1.35606 0.00000 -0.00003 -0.00003 -0.00006 1.35600 D126 1.18386 0.00000 -0.00003 0.00001 -0.00001 1.18385 D127 -0.88447 0.00000 -0.00002 0.00002 0.00000 -0.88447 D128 -2.92350 0.00000 0.00000 0.00007 0.00007 -2.92343 D129 2.45085 0.00000 0.00011 0.00008 0.00018 2.45103 D130 -0.75374 0.00000 0.00014 0.00004 0.00018 -0.75356 D131 -1.78614 0.00000 0.00011 0.00008 0.00019 -1.78596 D132 1.29245 0.00000 0.00015 0.00004 0.00019 1.29264 D133 0.28799 0.00000 0.00008 0.00005 0.00013 0.28812 D134 -2.91660 0.00000 0.00012 0.00001 0.00013 -2.91647 D135 1.44623 0.00000 0.00001 -0.00004 -0.00004 1.44619 D136 -0.60452 0.00000 0.00002 -0.00002 0.00000 -0.60452 D137 -2.73934 0.00000 0.00004 -0.00003 0.00000 -2.73933 D138 -0.60463 0.00000 -0.00001 -0.00003 -0.00005 -0.60467 D139 -2.65538 0.00000 0.00000 -0.00001 -0.00001 -2.65539 D140 1.49299 0.00000 0.00002 -0.00002 -0.00001 1.49298 D141 -2.73838 0.00000 0.00000 -0.00003 -0.00004 -2.73842 D142 1.49405 0.00000 0.00001 -0.00001 0.00000 1.49405 D143 -0.64077 0.00000 0.00003 -0.00002 0.00000 -0.64076 D144 -0.48686 0.00000 0.00004 0.00002 0.00006 -0.48680 D145 -2.59804 0.00000 0.00004 0.00003 0.00007 -2.59797 D146 1.59296 0.00000 0.00004 0.00003 0.00007 1.59303 D147 -2.68127 0.00000 0.00002 0.00000 0.00002 -2.68125 D148 -0.58194 0.00000 0.00000 0.00000 0.00000 -0.58194 D149 1.44780 0.00000 0.00001 0.00000 0.00001 1.44781 D150 1.02396 0.00000 -0.00002 0.00003 0.00000 1.02396 D151 3.08494 0.00000 -0.00001 0.00005 0.00003 3.08497 D152 -1.11560 0.00000 -0.00002 0.00003 0.00001 -1.11559 D153 3.06426 0.00000 -0.00004 0.00001 -0.00003 3.06423 D154 -1.15795 0.00000 -0.00003 0.00003 0.00000 -1.15795 D155 0.92470 0.00000 -0.00004 0.00001 -0.00003 0.92467 D156 -1.11896 0.00000 -0.00004 0.00001 -0.00002 -1.11898 D157 0.94201 0.00000 -0.00002 0.00004 0.00001 0.94202 D158 3.02466 0.00000 -0.00003 0.00001 -0.00002 3.02465 D159 0.84908 0.00000 0.00006 0.00002 0.00007 0.84915 D160 2.96594 0.00000 0.00007 0.00002 0.00008 2.96602 D161 -1.24816 0.00000 0.00008 0.00001 0.00009 -1.24808 D162 -2.46216 0.00000 0.00002 -0.00002 0.00000 -2.46215 D163 -0.37781 0.00000 0.00003 0.00000 0.00003 -0.37778 D164 1.69515 0.00000 0.00002 -0.00002 0.00000 1.69515 D165 1.76371 0.00000 0.00002 -0.00004 -0.00002 1.76369 D166 -2.43513 0.00000 0.00002 -0.00001 0.00001 -2.43512 D167 -0.36217 0.00000 0.00001 -0.00003 -0.00002 -0.36219 D168 -0.39538 0.00000 0.00002 -0.00004 -0.00002 -0.39541 D169 1.68896 0.00000 0.00003 -0.00002 0.00001 1.68897 D170 -2.52126 0.00000 0.00002 -0.00004 -0.00002 -2.52129 D171 3.10058 0.00000 -0.00011 0.00015 0.00004 3.10061 D172 0.98448 0.00000 -0.00011 0.00016 0.00005 0.98453 D173 -1.14241 0.00000 -0.00011 0.00014 0.00002 -1.14239 D174 2.74555 0.00000 -0.00007 0.00004 -0.00004 2.74552 D175 -1.48345 0.00000 -0.00007 0.00002 -0.00005 -1.48350 D176 0.66585 0.00000 -0.00009 0.00002 -0.00007 0.66578 D177 3.10856 0.00000 0.00000 -0.00003 -0.00003 3.10853 D178 0.03034 0.00000 -0.00004 0.00001 -0.00003 0.03031 D179 3.13654 0.00000 -0.00004 -0.00017 -0.00020 3.13633 D180 -1.05712 0.00000 -0.00004 -0.00018 -0.00022 -1.05735 D181 1.05120 0.00000 -0.00004 -0.00018 -0.00022 1.05098 D182 -2.56153 0.00000 0.00002 0.00002 0.00004 -2.56149 D183 1.60411 0.00000 0.00003 0.00003 0.00006 1.60417 D184 -0.49629 0.00000 0.00003 0.00005 0.00008 -0.49621 D185 1.68474 0.00000 0.00004 0.00004 0.00008 1.68482 D186 -0.43281 0.00000 0.00005 0.00005 0.00010 -0.43271 D187 -2.53321 0.00000 0.00005 0.00007 0.00013 -2.53308 D188 -0.51607 0.00000 0.00003 0.00000 0.00003 -0.51603 D189 -2.63361 0.00000 0.00004 0.00001 0.00005 -2.63356 D190 1.54917 0.00000 0.00005 0.00003 0.00008 1.54925 D191 -0.68514 0.00000 -0.00002 -0.00003 -0.00005 -0.68519 D192 -2.74409 0.00000 -0.00001 -0.00001 -0.00002 -2.74411 D193 1.48867 0.00000 -0.00003 0.00000 -0.00003 1.48865 D194 -1.41102 0.00000 0.00004 0.00006 0.00009 -1.41093 D195 1.70135 0.00000 0.00004 -0.00001 0.00003 1.70138 D196 0.63356 0.00000 0.00004 0.00004 0.00008 0.63364 D197 -2.53726 0.00000 0.00005 -0.00002 0.00002 -2.53724 D198 2.66053 0.00000 0.00003 0.00003 0.00007 2.66060 D199 -0.51028 0.00000 0.00004 -0.00003 0.00001 -0.51028 D200 1.71737 0.00000 0.00012 0.00021 0.00033 1.71770 D201 -0.38441 0.00000 0.00013 0.00020 0.00033 -0.38408 D202 -2.46473 0.00000 0.00013 0.00022 0.00035 -2.46438 D203 -0.36151 0.00000 0.00012 0.00019 0.00031 -0.36120 D204 -2.46329 0.00000 0.00013 0.00018 0.00031 -2.46298 D205 1.73957 0.00000 0.00013 0.00020 0.00033 1.73990 D206 -2.45818 0.00000 0.00013 0.00023 0.00036 -2.45782 D207 1.72323 0.00000 0.00013 0.00022 0.00035 1.72358 D208 -0.35709 0.00000 0.00013 0.00024 0.00037 -0.35672 D209 1.12236 0.00000 -0.00007 -0.00009 -0.00017 1.12220 D210 -0.98520 0.00000 -0.00009 -0.00009 -0.00018 -0.98537 D211 -3.02405 0.00000 -0.00007 -0.00015 -0.00023 -3.02427 D212 0.58767 0.00000 -0.00008 -0.00018 -0.00025 0.58742 D213 2.72343 0.00000 -0.00007 -0.00019 -0.00026 2.72317 D214 -1.51940 0.00000 -0.00009 -0.00015 -0.00024 -1.51964 D215 -0.69941 0.00000 -0.00009 -0.00017 -0.00026 -0.69967 D216 1.30756 0.00000 -0.00007 -0.00016 -0.00024 1.30732 D217 -2.97463 -0.00001 -0.00007 -0.00018 -0.00025 -2.97488 D218 1.39740 0.00000 -0.00010 -0.00017 -0.00027 1.39713 D219 -2.87882 0.00000 -0.00008 -0.00016 -0.00024 -2.87906 D220 -0.87782 0.00000 -0.00008 -0.00017 -0.00025 -0.87807 D221 -2.78947 0.00000 -0.00012 -0.00014 -0.00026 -2.78973 D222 -0.78251 0.00000 -0.00010 -0.00014 -0.00023 -0.78274 D223 1.21849 0.00000 -0.00010 -0.00015 -0.00024 1.21825 D224 -2.82456 0.00000 0.00017 0.00017 0.00033 -2.82423 D225 -0.70402 0.00000 0.00018 0.00016 0.00034 -0.70369 D226 1.38802 0.00000 0.00016 0.00019 0.00035 1.38837 D227 -0.94219 0.00000 0.00000 0.00003 0.00003 -0.94216 D228 1.11483 0.00000 0.00000 0.00005 0.00005 1.11488 D229 -3.07380 0.00000 0.00001 0.00002 0.00003 -3.07376 D230 -2.95315 0.00000 -0.00002 0.00001 -0.00001 -2.95316 D231 -0.89614 0.00000 -0.00002 0.00003 0.00001 -0.89612 D232 1.19842 0.00000 -0.00001 0.00001 -0.00001 1.19842 D233 1.29224 0.00000 -0.00003 0.00001 -0.00002 1.29222 D234 -2.93393 0.00000 -0.00003 0.00003 0.00000 -2.93393 D235 -0.83937 0.00000 -0.00002 0.00001 -0.00002 -0.83939 D236 1.16365 0.00000 0.00002 -0.00004 -0.00002 1.16363 D237 -1.05792 0.00000 0.00004 -0.00003 0.00001 -1.05791 D238 -3.10471 0.00000 0.00003 -0.00004 -0.00001 -3.10472 D239 3.09088 0.00000 0.00000 0.00000 0.00000 3.09088 D240 -0.02207 0.00000 -0.00001 0.00006 0.00005 -0.02202 D241 1.04178 0.00000 0.00004 0.00008 0.00012 1.04189 D242 3.13143 0.00000 0.00004 0.00007 0.00011 3.13154 D243 -1.06384 0.00000 0.00004 0.00008 0.00012 -1.06372 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001715 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-1.453294D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.341 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3748 -DE/DX = 0.0 ! ! R3 R(1,16) 1.495 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5254 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0976 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4561 -DE/DX = 0.0 ! ! R7 R(2,11) 1.3787 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5482 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0945 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4149 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5036 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1001 -DE/DX = 0.0 ! ! R13 R(4,14) 1.4292 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0835 -DE/DX = 0.0 ! ! R15 R(11,27) 1.4387 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9714 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9716 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3461 -DE/DX = 0.0 ! ! R19 R(16,18) 1.2123 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4397 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0929 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0927 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0895 -DE/DX = 0.0 ! ! R24 R(23,27) 1.5405 -DE/DX = 0.0 ! ! R25 R(23,28) 1.0962 -DE/DX = 0.0 ! ! R26 R(23,33) 1.43 -DE/DX = 0.0 ! ! R27 R(23,39) 1.5405 -DE/DX = 0.0 ! ! R28 R(24,25) 1.5619 -DE/DX = 0.0 ! ! R29 R(24,32) 1.0961 -DE/DX = 0.0 ! ! R30 R(24,33) 1.4312 -DE/DX = 0.0 ! ! R31 R(24,34) 1.4008 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5471 -DE/DX = 0.0 ! ! R33 R(25,29) 1.0937 -DE/DX = 0.0 ! ! R34 R(25,35) 1.4239 -DE/DX = 0.0 ! ! R35 R(26,27) 1.5357 -DE/DX = 0.0 ! ! R36 R(26,30) 1.101 -DE/DX = 0.0 ! ! R37 R(26,37) 1.4043 -DE/DX = 0.0 ! ! R38 R(27,31) 1.0938 -DE/DX = 0.0 ! ! R39 R(34,46) 1.4314 -DE/DX = 0.0 ! ! R40 R(35,36) 0.9704 -DE/DX = 0.0 ! ! R41 R(37,38) 0.976 -DE/DX = 0.0 ! ! R42 R(39,40) 1.3298 -DE/DX = 0.0 ! ! R43 R(39,41) 1.2114 -DE/DX = 0.0 ! ! R44 R(40,85) 0.9836 -DE/DX = 0.0 ! ! R45 R(42,46) 1.5399 -DE/DX = 0.0 ! ! R46 R(42,47) 1.0983 -DE/DX = 0.0 ! ! R47 R(42,52) 1.4267 -DE/DX = 0.0 ! ! R48 R(42,58) 1.5201 -DE/DX = 0.0 ! ! R49 R(43,44) 1.5465 -DE/DX = 0.0 ! ! R50 R(43,51) 1.0935 -DE/DX = 0.0 ! ! R51 R(43,52) 1.4214 -DE/DX = 0.0 ! ! R52 R(43,53) 1.4082 -DE/DX = 0.0 ! ! R53 R(44,45) 1.5292 -DE/DX = 0.0 ! ! R54 R(44,48) 1.0993 -DE/DX = 0.0 ! ! R55 R(44,54) 1.4178 -DE/DX = 0.0 ! ! R56 R(45,46) 1.5699 -DE/DX = 0.0 ! ! R57 R(45,49) 1.102 -DE/DX = 0.0 ! ! R58 R(45,56) 1.4053 -DE/DX = 0.0 ! ! R59 R(46,50) 1.0883 -DE/DX = 0.0 ! ! R60 R(53,69) 1.4379 -DE/DX = 0.0 ! ! R61 R(54,55) 0.9742 -DE/DX = 0.0 ! ! R62 R(56,57) 0.9779 -DE/DX = 0.0 ! ! R63 R(58,59) 1.3347 -DE/DX = 0.0 ! ! R64 R(58,60) 1.2163 -DE/DX = 0.0 ! ! R65 R(59,61) 1.4441 -DE/DX = 0.0 ! ! R66 R(61,62) 1.0893 -DE/DX = 0.0 ! ! R67 R(61,63) 1.0922 -DE/DX = 0.0 ! ! R68 R(61,64) 1.0921 -DE/DX = 0.0 ! ! R69 R(65,69) 1.5582 -DE/DX = 0.0 ! ! R70 R(65,70) 1.0944 -DE/DX = 0.0 ! ! R71 R(65,75) 1.4108 -DE/DX = 0.0 ! ! R72 R(65,82) 1.5344 -DE/DX = 0.0 ! ! R73 R(66,67) 1.5542 -DE/DX = 0.0 ! ! R74 R(66,74) 1.0925 -DE/DX = 0.0 ! ! R75 R(66,75) 1.4477 -DE/DX = 0.0 ! ! R76 R(66,76) 1.3763 -DE/DX = 0.0 ! ! R77 R(67,68) 1.5362 -DE/DX = 0.0 ! ! R78 R(67,71) 1.0989 -DE/DX = 0.0 ! ! R79 R(67,78) 1.4251 -DE/DX = 0.0 ! ! R80 R(68,69) 1.5311 -DE/DX = 0.0 ! ! R81 R(68,72) 1.0963 -DE/DX = 0.0 ! ! R82 R(68,80) 1.4144 -DE/DX = 0.0 ! ! R83 R(69,73) 1.0968 -DE/DX = 0.0 ! ! R84 R(76,77) 0.9749 -DE/DX = 0.0 ! ! R85 R(78,79) 0.9718 -DE/DX = 0.0 ! ! R86 R(80,81) 0.979 -DE/DX = 0.0 ! ! R87 R(82,83) 1.3486 -DE/DX = 0.0 ! ! R88 R(82,84) 1.2105 -DE/DX = 0.0 ! ! R89 R(83,86) 1.4397 -DE/DX = 0.0 ! ! R90 R(86,87) 1.0926 -DE/DX = 0.0 ! ! R91 R(86,88) 1.09 -DE/DX = 0.0 ! ! R92 R(86,89) 1.0936 -DE/DX = 0.0 ! ! A1 A(5,1,10) 123.3721 -DE/DX = 0.0 ! ! A2 A(5,1,16) 122.1466 -DE/DX = 0.0 ! ! A3 A(10,1,16) 114.4751 -DE/DX = 0.0 ! ! A4 A(3,2,9) 109.9659 -DE/DX = 0.0 ! ! A5 A(3,2,10) 108.3682 -DE/DX = 0.0 ! ! A6 A(3,2,11) 111.3368 -DE/DX = 0.0 ! ! A7 A(9,2,10) 107.9904 -DE/DX = 0.0 ! ! A8 A(9,2,11) 112.5068 -DE/DX = 0.0 ! ! A9 A(10,2,11) 106.4753 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.5482 -DE/DX = 0.0 ! ! A11 A(2,3,6) 108.4863 -DE/DX = 0.0 ! ! A12 A(2,3,12) 112.1436 -DE/DX = 0.0 ! ! A13 A(4,3,6) 109.6639 -DE/DX = 0.0 ! ! A14 A(4,3,12) 112.0139 -DE/DX = 0.0 ! ! A15 A(6,3,12) 106.9286 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.7442 -DE/DX = 0.0 ! ! A17 A(3,4,7) 107.2563 -DE/DX = 0.0 ! ! A18 A(3,4,14) 111.4558 -DE/DX = 0.0 ! ! A19 A(5,4,7) 109.2203 -DE/DX = 0.0 ! ! A20 A(5,4,14) 107.0996 -DE/DX = 0.0 ! ! A21 A(7,4,14) 111.0764 -DE/DX = 0.0 ! ! A22 A(1,5,4) 121.8557 -DE/DX = 0.0 ! ! A23 A(1,5,8) 118.3812 -DE/DX = 0.0 ! ! A24 A(4,5,8) 119.756 -DE/DX = 0.0 ! ! A25 A(1,10,2) 114.867 -DE/DX = 0.0 ! ! A26 A(2,11,27) 117.4604 -DE/DX = 0.0 ! ! A27 A(3,12,13) 107.7067 -DE/DX = 0.0 ! ! A28 A(4,14,15) 107.8254 -DE/DX = 0.0 ! ! A29 A(1,16,17) 111.472 -DE/DX = 0.0 ! ! A30 A(1,16,18) 123.9034 -DE/DX = 0.0 ! ! A31 A(17,16,18) 124.6247 -DE/DX = 0.0 ! ! A32 A(16,17,19) 115.524 -DE/DX = 0.0 ! ! A33 A(17,19,20) 110.3168 -DE/DX = 0.0 ! ! A34 A(17,19,21) 110.2599 -DE/DX = 0.0 ! ! A35 A(17,19,22) 105.2593 -DE/DX = 0.0 ! ! A36 A(20,19,21) 109.172 -DE/DX = 0.0 ! ! A37 A(20,19,22) 110.9317 -DE/DX = 0.0 ! ! A38 A(21,19,22) 110.859 -DE/DX = 0.0 ! ! A39 A(27,23,28) 107.9822 -DE/DX = 0.0 ! ! A40 A(27,23,33) 112.7249 -DE/DX = 0.0 ! ! A41 A(27,23,39) 110.6289 -DE/DX = 0.0 ! ! A42 A(28,23,33) 105.2013 -DE/DX = 0.0 ! ! A43 A(28,23,39) 106.4866 -DE/DX = 0.0 ! ! A44 A(33,23,39) 113.3318 -DE/DX = 0.0 ! ! A45 A(25,24,32) 108.3952 -DE/DX = 0.0 ! ! A46 A(25,24,33) 110.4412 -DE/DX = 0.0 ! ! A47 A(25,24,34) 112.092 -DE/DX = 0.0 ! ! A48 A(32,24,33) 109.0165 -DE/DX = 0.0 ! ! A49 A(32,24,34) 106.2122 -DE/DX = 0.0 ! ! A50 A(33,24,34) 110.5311 -DE/DX = 0.0 ! ! A51 A(24,25,26) 110.5286 -DE/DX = 0.0 ! ! A52 A(24,25,29) 107.2941 -DE/DX = 0.0 ! ! A53 A(24,25,35) 113.183 -DE/DX = 0.0 ! ! A54 A(26,25,29) 109.0148 -DE/DX = 0.0 ! ! A55 A(26,25,35) 111.368 -DE/DX = 0.0 ! ! A56 A(29,25,35) 105.1581 -DE/DX = 0.0 ! ! A57 A(25,26,27) 109.245 -DE/DX = 0.0 ! ! A58 A(25,26,30) 107.0877 -DE/DX = 0.0 ! ! A59 A(25,26,37) 113.9703 -DE/DX = 0.0 ! ! A60 A(27,26,30) 105.9982 -DE/DX = 0.0 ! ! A61 A(27,26,37) 114.685 -DE/DX = 0.0 ! ! A62 A(30,26,37) 105.183 -DE/DX = 0.0 ! ! A63 A(11,27,23) 108.3069 -DE/DX = 0.0 ! ! A64 A(11,27,26) 110.3325 -DE/DX = 0.0 ! ! A65 A(11,27,31) 109.6218 -DE/DX = 0.0 ! ! A66 A(23,27,26) 108.5588 -DE/DX = 0.0 ! ! A67 A(23,27,31) 109.4548 -DE/DX = 0.0 ! ! A68 A(26,27,31) 110.5225 -DE/DX = 0.0 ! ! A69 A(23,33,24) 114.3268 -DE/DX = 0.0 ! ! A70 A(24,34,46) 121.7181 -DE/DX = 0.0 ! ! A71 A(25,35,36) 109.1076 -DE/DX = 0.0 ! ! A72 A(26,37,38) 109.4527 -DE/DX = 0.0 ! ! A73 A(23,39,40) 117.092 -DE/DX = 0.0 ! ! A74 A(23,39,41) 119.9523 -DE/DX = 0.0 ! ! A75 A(40,39,41) 122.9331 -DE/DX = 0.0 ! ! A76 A(39,40,85) 112.6412 -DE/DX = 0.0 ! ! A77 A(46,42,47) 107.4492 -DE/DX = 0.0 ! ! A78 A(46,42,52) 110.8539 -DE/DX = 0.0 ! ! A79 A(46,42,58) 112.1404 -DE/DX = 0.0 ! ! A80 A(47,42,52) 109.7038 -DE/DX = 0.0 ! ! A81 A(47,42,58) 106.4508 -DE/DX = 0.0 ! ! A82 A(52,42,58) 110.0932 -DE/DX = 0.0 ! ! A83 A(44,43,51) 110.8621 -DE/DX = 0.0 ! ! A84 A(44,43,52) 113.1833 -DE/DX = 0.0 ! ! A85 A(44,43,53) 105.9 -DE/DX = 0.0 ! ! A86 A(51,43,52) 104.8633 -DE/DX = 0.0 ! ! A87 A(51,43,53) 110.7953 -DE/DX = 0.0 ! ! A88 A(52,43,53) 111.3445 -DE/DX = 0.0 ! ! A89 A(43,44,45) 109.8778 -DE/DX = 0.0 ! ! A90 A(43,44,48) 107.3062 -DE/DX = 0.0 ! ! A91 A(43,44,54) 112.3005 -DE/DX = 0.0 ! ! A92 A(45,44,48) 108.2657 -DE/DX = 0.0 ! ! A93 A(45,44,54) 107.9654 -DE/DX = 0.0 ! ! A94 A(48,44,54) 111.0591 -DE/DX = 0.0 ! ! A95 A(44,45,46) 110.7348 -DE/DX = 0.0 ! ! A96 A(44,45,49) 107.7835 -DE/DX = 0.0 ! ! A97 A(44,45,56) 105.8327 -DE/DX = 0.0 ! ! A98 A(46,45,49) 108.1268 -DE/DX = 0.0 ! ! A99 A(46,45,56) 112.8303 -DE/DX = 0.0 ! ! A100 A(49,45,56) 111.4303 -DE/DX = 0.0 ! ! A101 A(34,46,42) 108.3188 -DE/DX = 0.0 ! ! A102 A(34,46,45) 110.2199 -DE/DX = 0.0 ! ! A103 A(34,46,50) 110.3044 -DE/DX = 0.0 ! ! A104 A(42,46,45) 110.0806 -DE/DX = 0.0 ! ! A105 A(42,46,50) 107.9307 -DE/DX = 0.0 ! ! A106 A(45,46,50) 109.9409 -DE/DX = 0.0 ! ! A107 A(42,52,43) 114.0212 -DE/DX = 0.0 ! ! A108 A(43,53,69) 118.6164 -DE/DX = 0.0 ! ! A109 A(44,54,55) 107.1879 -DE/DX = 0.0 ! ! A110 A(45,56,57) 106.0322 -DE/DX = 0.0 ! ! A111 A(42,58,59) 113.1492 -DE/DX = 0.0 ! ! A112 A(42,58,60) 123.1139 -DE/DX = 0.0 ! ! A113 A(59,58,60) 123.6317 -DE/DX = 0.0 ! ! A114 A(58,59,61) 115.9059 -DE/DX = 0.0 ! ! A115 A(59,61,62) 105.117 -DE/DX = 0.0 ! ! A116 A(59,61,63) 110.218 -DE/DX = 0.0 ! ! A117 A(59,61,64) 110.0837 -DE/DX = 0.0 ! ! A118 A(62,61,63) 111.0389 -DE/DX = 0.0 ! ! A119 A(62,61,64) 110.8956 -DE/DX = 0.0 ! ! A120 A(63,61,64) 109.4249 -DE/DX = 0.0 ! ! A121 A(69,65,70) 107.8844 -DE/DX = 0.0 ! ! A122 A(69,65,75) 113.347 -DE/DX = 0.0 ! ! A123 A(69,65,82) 109.3764 -DE/DX = 0.0 ! ! A124 A(70,65,75) 105.7228 -DE/DX = 0.0 ! ! A125 A(70,65,82) 107.9648 -DE/DX = 0.0 ! ! A126 A(75,65,82) 112.2591 -DE/DX = 0.0 ! ! A127 A(67,66,74) 110.8173 -DE/DX = 0.0 ! ! A128 A(67,66,75) 109.3399 -DE/DX = 0.0 ! ! A129 A(67,66,76) 112.1048 -DE/DX = 0.0 ! ! A130 A(74,66,75) 108.1429 -DE/DX = 0.0 ! ! A131 A(74,66,76) 108.0092 -DE/DX = 0.0 ! ! A132 A(75,66,76) 108.3127 -DE/DX = 0.0 ! ! A133 A(66,67,68) 111.2523 -DE/DX = 0.0 ! ! A134 A(66,67,71) 108.7891 -DE/DX = 0.0 ! ! A135 A(66,67,78) 108.3848 -DE/DX = 0.0 ! ! A136 A(68,67,71) 109.2716 -DE/DX = 0.0 ! ! A137 A(68,67,78) 109.4511 -DE/DX = 0.0 ! ! A138 A(71,67,78) 109.6708 -DE/DX = 0.0 ! ! A139 A(67,68,69) 110.1624 -DE/DX = 0.0 ! ! A140 A(67,68,72) 106.6801 -DE/DX = 0.0 ! ! A141 A(67,68,80) 111.6497 -DE/DX = 0.0 ! ! A142 A(69,68,72) 106.3175 -DE/DX = 0.0 ! ! A143 A(69,68,80) 115.9676 -DE/DX = 0.0 ! ! A144 A(72,68,80) 105.3926 -DE/DX = 0.0 ! ! A145 A(53,69,65) 107.3573 -DE/DX = 0.0 ! ! A146 A(53,69,68) 112.7505 -DE/DX = 0.0 ! ! A147 A(53,69,73) 108.8276 -DE/DX = 0.0 ! ! A148 A(65,69,68) 107.0816 -DE/DX = 0.0 ! ! A149 A(65,69,73) 110.1132 -DE/DX = 0.0 ! ! A150 A(68,69,73) 110.6371 -DE/DX = 0.0 ! ! A151 A(65,75,66) 115.4188 -DE/DX = 0.0 ! ! A152 A(66,76,77) 106.4475 -DE/DX = 0.0 ! ! A153 A(67,78,79) 106.2531 -DE/DX = 0.0 ! ! A154 A(68,80,81) 108.146 -DE/DX = 0.0 ! ! A155 A(65,82,83) 109.9114 -DE/DX = 0.0 ! ! A156 A(65,82,84) 125.8571 -DE/DX = 0.0 ! ! A157 A(83,82,84) 124.209 -DE/DX = 0.0 ! ! A158 A(82,83,86) 115.4944 -DE/DX = 0.0 ! ! A159 A(83,86,87) 110.3765 -DE/DX = 0.0 ! ! A160 A(83,86,88) 105.5637 -DE/DX = 0.0 ! ! A161 A(83,86,89) 110.4605 -DE/DX = 0.0 ! ! A162 A(87,86,88) 110.7559 -DE/DX = 0.0 ! ! A163 A(87,86,89) 109.0225 -DE/DX = 0.0 ! ! A164 A(88,86,89) 110.6352 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) -0.8 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) 178.2263 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) 178.2402 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) -2.7334 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) -19.8027 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) 161.0902 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) 178.3217 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) -1.6842 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) -2.559 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) 177.4351 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 52.8057 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) -65.7394 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) 176.3868 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -65.0261 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) 176.4288 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) 58.555 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 178.1968 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) 59.6517 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) -58.2221 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) 52.9306 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -66.1547 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) 172.7982 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) -159.3965 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) -35.4328 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) 82.6781 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 44.6934 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 163.7889 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -74.4294 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 162.478 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -78.4265 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) 43.3552 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -78.9668 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) 40.1286 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 161.9103 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) -42.4493 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 78.5915 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) -161.2455 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -13.2748 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) 167.7119 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -131.1782 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 49.8085 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 108.4436 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -70.5696 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) -70.2379 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) 168.4918 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) 49.3036 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) 136.8099 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) -104.4969 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) 17.443 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) -179.4639 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) 0.5421 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) -61.0558 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) 59.6046 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) 179.2163 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) -158.1337 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 82.0549 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -38.6617 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 86.0926 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -33.7188 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) -154.4354 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -41.9663 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) -161.7777 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 77.5057 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) -31.0071 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -148.4356 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) 95.6218 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) 133.7121 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) -47.9668 -DE/DX = 0.0 ! ! D69 D(28,23,39,40) -109.1953 -DE/DX = 0.0 ! ! D70 D(28,23,39,41) 69.1258 -DE/DX = 0.0 ! ! D71 D(33,23,39,40) 5.9846 -DE/DX = 0.0 ! ! D72 D(33,23,39,41) -175.6944 -DE/DX = 0.0 ! ! D73 D(32,24,25,26) 88.9069 -DE/DX = 0.0 ! ! D74 D(32,24,25,29) -29.8416 -DE/DX = 0.0 ! ! D75 D(32,24,25,35) -145.389 -DE/DX = 0.0 ! ! D76 D(33,24,25,26) -30.4609 -DE/DX = 0.0 ! ! D77 D(33,24,25,29) -149.2094 -DE/DX = 0.0 ! ! D78 D(33,24,25,35) 95.2432 -DE/DX = 0.0 ! ! D79 D(34,24,25,26) -154.1869 -DE/DX = 0.0 ! ! D80 D(34,24,25,29) 87.0646 -DE/DX = 0.0 ! ! D81 D(34,24,25,35) -28.4829 -DE/DX = 0.0 ! ! D82 D(25,24,33,23) 65.8872 -DE/DX = 0.0 ! ! D83 D(32,24,33,23) -53.1039 -DE/DX = 0.0 ! ! D84 D(34,24,33,23) -169.4898 -DE/DX = 0.0 ! ! D85 D(25,24,34,46) 105.9319 -DE/DX = 0.0 ! ! D86 D(32,24,34,46) -135.8586 -DE/DX = 0.0 ! ! D87 D(33,24,34,46) -17.7438 -DE/DX = 0.0 ! ! D88 D(24,25,26,27) -31.2314 -DE/DX = 0.0 ! ! D89 D(24,25,26,30) 83.1445 -DE/DX = 0.0 ! ! D90 D(24,25,26,37) -160.9726 -DE/DX = 0.0 ! ! D91 D(29,25,26,27) 86.4658 -DE/DX = 0.0 ! ! D92 D(29,25,26,30) -159.1583 -DE/DX = 0.0 ! ! D93 D(29,25,26,37) -43.2754 -DE/DX = 0.0 ! ! D94 D(35,25,26,27) -157.9509 -DE/DX = 0.0 ! ! D95 D(35,25,26,30) -43.575 -DE/DX = 0.0 ! ! D96 D(35,25,26,37) 72.3079 -DE/DX = 0.0 ! ! D97 D(24,25,35,36) -87.7079 -DE/DX = 0.0 ! ! D98 D(26,25,35,36) 37.5453 -DE/DX = 0.0 ! ! D99 D(29,25,35,36) 155.4801 -DE/DX = 0.0 ! ! D100 D(25,26,27,11) -53.9757 -DE/DX = 0.0 ! ! D101 D(25,26,27,23) 64.5636 -DE/DX = 0.0 ! ! D102 D(25,26,27,31) -175.3822 -DE/DX = 0.0 ! ! D103 D(30,26,27,11) -169.0544 -DE/DX = 0.0 ! ! D104 D(30,26,27,23) -50.5151 -DE/DX = 0.0 ! ! D105 D(30,26,27,31) 69.5391 -DE/DX = 0.0 ! ! D106 D(37,26,27,11) 75.374 -DE/DX = 0.0 ! ! D107 D(37,26,27,23) -166.0866 -DE/DX = 0.0 ! ! D108 D(37,26,27,31) -46.0324 -DE/DX = 0.0 ! ! D109 D(25,26,37,38) 76.768 -DE/DX = 0.0 ! ! D110 D(27,26,37,38) -50.1989 -DE/DX = 0.0 ! ! D111 D(30,26,37,38) -166.2408 -DE/DX = 0.0 ! ! D112 D(24,34,46,42) 129.0564 -DE/DX = 0.0 ! ! D113 D(24,34,46,45) -110.4548 -DE/DX = 0.0 ! ! D114 D(24,34,46,50) 11.1332 -DE/DX = 0.0 ! ! D115 D(23,39,40,85) -1.1121 -DE/DX = 0.0 ! ! D116 D(41,39,40,85) -179.3788 -DE/DX = 0.0 ! ! D117 D(47,42,46,34) -158.3705 -DE/DX = 0.0 ! ! D118 D(47,42,46,45) 81.054 -DE/DX = 0.0 ! ! D119 D(47,42,46,50) -38.9428 -DE/DX = 0.0 ! ! D120 D(52,42,46,34) 81.766 -DE/DX = 0.0 ! ! D121 D(52,42,46,45) -38.8094 -DE/DX = 0.0 ! ! D122 D(52,42,46,50) -158.8062 -DE/DX = 0.0 ! ! D123 D(58,42,46,34) -41.7311 -DE/DX = 0.0 ! ! D124 D(58,42,46,45) -162.3065 -DE/DX = 0.0 ! ! D125 D(58,42,46,50) 77.6967 -DE/DX = 0.0 ! ! D126 D(46,42,52,43) 67.8301 -DE/DX = 0.0 ! ! D127 D(47,42,52,43) -50.6766 -DE/DX = 0.0 ! ! D128 D(58,42,52,43) -167.5042 -DE/DX = 0.0 ! ! D129 D(46,42,58,59) 140.4232 -DE/DX = 0.0 ! ! D130 D(46,42,58,60) -43.1861 -DE/DX = 0.0 ! ! D131 D(47,42,58,59) -102.3386 -DE/DX = 0.0 ! ! D132 D(47,42,58,60) 74.0521 -DE/DX = 0.0 ! ! D133 D(52,42,58,59) 16.5004 -DE/DX = 0.0 ! ! D134 D(52,42,58,60) -167.1089 -DE/DX = 0.0 ! ! D135 D(51,43,44,45) 82.8629 -DE/DX = 0.0 ! ! D136 D(51,43,44,48) -34.6366 -DE/DX = 0.0 ! ! D137 D(51,43,44,54) -156.9526 -DE/DX = 0.0 ! ! D138 D(52,43,44,45) -34.6426 -DE/DX = 0.0 ! ! D139 D(52,43,44,48) -152.1421 -DE/DX = 0.0 ! ! D140 D(52,43,44,54) 85.5419 -DE/DX = 0.0 ! ! D141 D(53,43,44,45) -156.8978 -DE/DX = 0.0 ! ! D142 D(53,43,44,48) 85.6028 -DE/DX = 0.0 ! ! D143 D(53,43,44,54) -36.7132 -DE/DX = 0.0 ! ! D144 D(44,43,52,42) -27.8949 -DE/DX = 0.0 ! ! D145 D(51,43,52,42) -148.8569 -DE/DX = 0.0 ! ! D146 D(53,43,52,42) 91.27 -DE/DX = 0.0 ! ! D147 D(44,43,53,69) -153.6254 -DE/DX = 0.0 ! ! D148 D(51,43,53,69) -33.3425 -DE/DX = 0.0 ! ! D149 D(52,43,53,69) 82.953 -DE/DX = 0.0 ! ! D150 D(43,44,45,46) 58.6686 -DE/DX = 0.0 ! ! D151 D(43,44,45,49) 176.7539 -DE/DX = 0.0 ! ! D152 D(43,44,45,56) -63.9191 -DE/DX = 0.0 ! ! D153 D(48,44,45,46) 175.5691 -DE/DX = 0.0 ! ! D154 D(48,44,45,49) -66.3456 -DE/DX = 0.0 ! ! D155 D(48,44,45,56) 52.9814 -DE/DX = 0.0 ! ! D156 D(54,44,45,46) -64.1119 -DE/DX = 0.0 ! ! D157 D(54,44,45,49) 53.9733 -DE/DX = 0.0 ! ! D158 D(54,44,45,56) 173.3004 -DE/DX = 0.0 ! ! D159 D(43,44,54,55) 48.6484 -DE/DX = 0.0 ! ! D160 D(45,44,54,55) 169.9356 -DE/DX = 0.0 ! ! D161 D(48,44,54,55) -71.5145 -DE/DX = 0.0 ! ! D162 D(44,45,46,34) -141.0711 -DE/DX = 0.0 ! ! D163 D(44,45,46,42) -21.6469 -DE/DX = 0.0 ! ! D164 D(44,45,46,50) 97.1251 -DE/DX = 0.0 ! ! D165 D(49,45,46,34) 101.053 -DE/DX = 0.0 ! ! D166 D(49,45,46,42) -139.5228 -DE/DX = 0.0 ! ! D167 D(49,45,46,50) -20.7507 -DE/DX = 0.0 ! ! D168 D(56,45,46,34) -22.6539 -DE/DX = 0.0 ! ! D169 D(56,45,46,42) 96.7704 -DE/DX = 0.0 ! ! D170 D(56,45,46,50) -144.4576 -DE/DX = 0.0 ! ! D171 D(44,45,56,57) 177.6499 -DE/DX = 0.0 ! ! D172 D(46,45,56,57) 56.4068 -DE/DX = 0.0 ! ! D173 D(49,45,56,57) -65.4553 -DE/DX = 0.0 ! ! D174 D(43,53,69,65) 157.3086 -DE/DX = 0.0 ! ! D175 D(43,53,69,68) -84.9952 -DE/DX = 0.0 ! ! D176 D(43,53,69,73) 38.1504 -DE/DX = 0.0 ! ! D177 D(42,58,59,61) 178.1074 -DE/DX = 0.0 ! ! D178 D(60,58,59,61) 1.7383 -DE/DX = 0.0 ! ! D179 D(58,59,61,62) 179.7104 -DE/DX = 0.0 ! ! D180 D(58,59,61,63) -60.5687 -DE/DX = 0.0 ! ! D181 D(58,59,61,64) 60.2291 -DE/DX = 0.0 ! ! D182 D(70,65,69,53) -146.7648 -DE/DX = 0.0 ! ! D183 D(70,65,69,68) 91.9087 -DE/DX = 0.0 ! ! D184 D(70,65,69,73) -28.4353 -DE/DX = 0.0 ! ! D185 D(75,65,69,53) 96.5285 -DE/DX = 0.0 ! ! D186 D(75,65,69,68) -24.7979 -DE/DX = 0.0 ! ! D187 D(75,65,69,73) -145.142 -DE/DX = 0.0 ! ! D188 D(82,65,69,53) -29.5685 -DE/DX = 0.0 ! ! D189 D(82,65,69,68) -150.8949 -DE/DX = 0.0 ! ! D190 D(82,65,69,73) 88.761 -DE/DX = 0.0 ! ! D191 D(69,65,75,66) -39.2554 -DE/DX = 0.0 ! ! D192 D(70,65,75,66) -157.2248 -DE/DX = 0.0 ! ! D193 D(82,65,75,66) 85.2947 -DE/DX = 0.0 ! ! D194 D(69,65,82,83) -80.8454 -DE/DX = 0.0 ! ! D195 D(69,65,82,84) 97.4801 -DE/DX = 0.0 ! ! D196 D(70,65,82,83) 36.3002 -DE/DX = 0.0 ! ! D197 D(70,65,82,84) -145.3743 -DE/DX = 0.0 ! ! D198 D(75,65,82,83) 152.4373 -DE/DX = 0.0 ! ! D199 D(75,65,82,84) -29.2371 -DE/DX = 0.0 ! ! D200 D(74,66,67,68) 98.398 -DE/DX = 0.0 ! ! D201 D(74,66,67,71) -22.0251 -DE/DX = 0.0 ! ! D202 D(74,66,67,78) -141.2186 -DE/DX = 0.0 ! ! D203 D(75,66,67,68) -20.7131 -DE/DX = 0.0 ! ! D204 D(75,66,67,71) -141.1362 -DE/DX = 0.0 ! ! D205 D(75,66,67,78) 99.6703 -DE/DX = 0.0 ! ! D206 D(76,66,67,68) -140.8431 -DE/DX = 0.0 ! ! D207 D(76,66,67,71) 98.7338 -DE/DX = 0.0 ! ! D208 D(76,66,67,78) -20.4597 -DE/DX = 0.0 ! ! D209 D(67,66,75,65) 64.3067 -DE/DX = 0.0 ! ! D210 D(74,66,75,65) -56.4475 -DE/DX = 0.0 ! ! D211 D(76,66,75,65) -173.2651 -DE/DX = 0.0 ! ! D212 D(67,66,76,77) 33.671 -DE/DX = 0.0 ! ! D213 D(74,66,76,77) 156.0411 -DE/DX = 0.0 ! ! D214 D(75,66,76,77) -87.0552 -DE/DX = 0.0 ! ! D215 D(66,67,68,69) -40.0731 -DE/DX = 0.0 ! ! D216 D(66,67,68,72) 74.9175 -DE/DX = 0.0 ! ! D217 D(66,67,68,80) -170.4336 -DE/DX = 0.0 ! ! D218 D(71,67,68,69) 80.065 -DE/DX = 0.0 ! ! D219 D(71,67,68,72) -164.9444 -DE/DX = 0.0 ! ! D220 D(71,67,68,80) -50.2955 -DE/DX = 0.0 ! ! D221 D(78,67,68,69) -159.8251 -DE/DX = 0.0 ! ! D222 D(78,67,68,72) -44.8346 -DE/DX = 0.0 ! ! D223 D(78,67,68,80) 69.8143 -DE/DX = 0.0 ! ! D224 D(66,67,78,79) -161.8356 -DE/DX = 0.0 ! ! D225 D(68,67,78,79) -40.3376 -DE/DX = 0.0 ! ! D226 D(71,67,78,79) 79.5277 -DE/DX = 0.0 ! ! D227 D(67,68,69,53) -53.9833 -DE/DX = 0.0 ! ! D228 D(67,68,69,65) 63.875 -DE/DX = 0.0 ! ! D229 D(67,68,69,73) -176.1155 -DE/DX = 0.0 ! ! D230 D(72,68,69,53) -169.2031 -DE/DX = 0.0 ! ! D231 D(72,68,69,65) -51.3448 -DE/DX = 0.0 ! ! D232 D(72,68,69,73) 68.6647 -DE/DX = 0.0 ! ! D233 D(80,68,69,53) 74.0397 -DE/DX = 0.0 ! ! D234 D(80,68,69,65) -168.1019 -DE/DX = 0.0 ! ! D235 D(80,68,69,73) -48.0925 -DE/DX = 0.0 ! ! D236 D(67,68,80,81) 66.6722 -DE/DX = 0.0 ! ! D237 D(69,68,80,81) -60.6145 -DE/DX = 0.0 ! ! D238 D(72,68,80,81) -177.8869 -DE/DX = 0.0 ! ! D239 D(65,82,83,86) 177.0946 -DE/DX = 0.0 ! ! D240 D(84,82,83,86) -1.2644 -DE/DX = 0.0 ! ! D241 D(82,83,86,87) 59.6895 -DE/DX = 0.0 ! ! D242 D(82,83,86,88) 179.4176 -DE/DX = 0.0 ! ! D243 D(82,83,86,89) -60.9535 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 15 2.122 Angstoms. Leave Link 103 at Thu Mar 27 07:35:06 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.379514 -0.197879 -0.771001 2 6 0 5.556123 0.758760 0.434840 3 6 0 5.808661 2.064988 -0.311302 4 6 0 7.341622 2.261797 -0.402210 5 6 0 8.020678 0.979672 -0.796839 6 1 0 5.365600 2.884265 0.263526 7 1 0 7.527719 3.022812 -1.174578 8 1 0 9.061621 0.992846 -1.097368 9 1 0 6.098800 0.761153 1.388889 10 8 0 6.071155 -0.337976 -0.372774 11 8 0 4.206813 0.525752 0.595766 12 8 0 5.195778 2.077853 -1.586466 13 1 0 5.342807 1.208297 -1.993715 14 8 0 7.893045 2.659748 0.854815 15 1 0 7.602640 3.569802 1.032261 16 6 0 8.036514 -1.470921 -1.198594 17 8 0 7.211776 -2.524587 -1.051608 18 8 0 9.170011 -1.537395 -1.623349 19 6 0 7.762398 -3.800536 -1.427625 20 1 0 8.035511 -3.798979 -2.485887 21 1 0 8.649136 -4.021372 -0.828491 22 1 0 6.971391 -4.523395 -1.230860 23 6 0 2.598886 0.219569 2.372350 24 6 0 1.436728 -0.254576 0.321982 25 6 0 2.307287 -1.499450 -0.041075 26 6 0 3.393417 -1.734491 1.035301 27 6 0 3.810286 -0.384505 1.636964 28 1 0 2.543217 -0.239144 3.366366 29 1 0 2.793478 -1.288360 -0.997753 30 1 0 2.920662 -2.298645 1.854157 31 1 0 4.635473 -0.517550 2.342443 32 1 0 1.909658 0.635674 -0.108474 33 8 0 1.355220 -0.098695 1.742332 34 8 0 0.155031 -0.326367 -0.238732 35 8 0 1.537067 -2.675628 -0.266385 36 1 0 1.400185 -3.132414 0.578723 37 8 0 4.460576 -2.538491 0.602944 38 1 0 5.053288 -2.012916 0.032765 39 6 0 2.799271 1.730162 2.598556 40 8 0 1.775245 2.527139 2.307866 41 8 0 3.844778 2.140277 3.052546 42 6 0 -2.068480 0.449129 0.271371 43 6 0 -3.606955 -1.012156 -0.826158 44 6 0 -3.082421 -2.046464 0.196868 45 6 0 -1.553206 -2.045880 0.199378 46 6 0 -0.998526 -0.621149 0.555793 47 1 0 -2.758613 0.460073 1.125695 48 1 0 -3.426049 -3.036889 -0.133958 49 1 0 -1.217653 -2.749206 0.978518 50 1 0 -0.750191 -0.573651 1.614344 51 1 0 -3.618155 -1.433570 -1.835144 52 8 0 -2.786579 0.144517 -0.923214 53 8 0 -4.910418 -0.682384 -0.407594 54 8 0 -3.521992 -1.769101 1.515920 55 1 0 -4.482481 -1.612115 1.472259 56 8 0 -1.167539 -2.476398 -1.081526 57 1 0 -0.190347 -2.440644 -1.095632 58 6 0 -1.472913 1.844801 0.181178 59 8 0 -2.019355 2.587078 -0.784109 60 8 0 -0.633542 2.260491 0.957123 61 6 0 -1.526643 3.940012 -0.895033 62 1 0 -2.078846 4.376158 -1.726486 63 1 0 -1.715178 4.487507 0.031060 64 1 0 -0.454141 3.932847 -1.100804 65 6 0 -7.281658 -0.491348 -0.823990 66 6 0 -6.943518 1.439571 0.589040 67 6 0 -5.864950 2.060009 -0.342317 68 6 0 -5.750031 1.277902 -1.659468 69 6 0 -5.854782 -0.225904 -1.391174 70 1 0 -7.938909 -0.730032 -1.665833 71 1 0 -4.896350 2.041292 0.176282 72 1 0 -6.626301 1.545122 -2.261570 73 1 0 -5.704906 -0.795049 -2.316677 74 1 0 -6.482948 0.792819 1.339515 75 8 0 -7.854105 0.637033 -0.200013 76 8 0 -7.674716 2.401825 1.247580 77 1 0 -7.747720 3.158738 0.637442 78 8 0 -6.233690 3.408018 -0.621437 79 1 0 -5.729337 3.670331 -1.409613 80 8 0 -4.631743 1.695187 -2.418243 81 1 0 -3.821129 1.443865 -1.930125 82 6 0 -7.241129 -1.711515 0.105557 83 8 0 -7.278452 -2.845617 -0.623306 84 8 0 -7.155517 -1.680797 1.312624 85 1 0 0.999456 2.034314 1.957399 86 6 0 -7.180336 -4.069227 0.128970 87 1 0 -8.002159 -4.142384 0.845231 88 1 0 -7.237345 -4.870696 -0.607529 89 1 0 -6.231034 -4.110078 0.670294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1242380 0.0232895 0.0213900 Leave Link 202 at Thu Mar 27 07:35:06 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 -- -19.22269 -19.21399 -19.21386 -19.20705 -19.19770 Alpha occ. eigenvalues -- -19.19468 -19.19020 -19.18756 -19.18627 -19.18426 Alpha occ. eigenvalues -- -19.17795 -19.16645 -19.16623 -19.16557 -19.16020 Alpha occ. eigenvalues -- -19.15989 -19.15431 -19.15382 -19.15345 -19.14940 Alpha occ. eigenvalues -- -19.14827 -19.14455 -19.13922 -19.13567 -10.34560 Alpha occ. eigenvalues -- -10.33764 -10.32533 -10.32387 -10.31829 -10.31019 Alpha occ. eigenvalues -- -10.30662 -10.28023 -10.28000 -10.27975 -10.27699 Alpha occ. eigenvalues -- -10.27095 -10.26632 -10.26612 -10.26402 -10.26282 Alpha occ. eigenvalues -- -10.25996 -10.25948 -10.25847 -10.25759 -10.25405 Alpha occ. eigenvalues -- -10.25388 -10.25182 -10.25038 -10.24679 -10.24170 Alpha occ. eigenvalues -- -10.21444 -1.13463 -1.13022 -1.11770 -1.11637 Alpha occ. eigenvalues -- -1.10897 -1.10203 -1.09336 -1.07031 -1.06623 Alpha occ. eigenvalues -- -1.05570 -1.04828 -1.04456 -1.04412 -1.03842 Alpha occ. eigenvalues -- -1.03650 -1.03406 -1.03355 -1.03320 -1.02861 Alpha occ. eigenvalues -- -1.02629 -1.01791 -1.01702 -1.01482 -1.00236 Alpha occ. eigenvalues -- -0.82955 -0.81978 -0.81563 -0.80581 -0.78460 Alpha occ. eigenvalues -- -0.78102 -0.77542 -0.77117 -0.74567 -0.74502 Alpha occ. eigenvalues -- -0.73243 -0.70049 -0.69517 -0.68348 -0.67629 Alpha occ. eigenvalues -- -0.67117 -0.66814 -0.64931 -0.63871 -0.62471 Alpha occ. eigenvalues -- -0.60960 -0.60581 -0.60288 -0.59631 -0.58271 Alpha occ. eigenvalues -- -0.57830 -0.57499 -0.56953 -0.56780 -0.56183 Alpha occ. eigenvalues -- -0.55909 -0.55586 -0.55372 -0.54108 -0.53720 Alpha occ. eigenvalues -- -0.53474 -0.53328 -0.53175 -0.52707 -0.52081 Alpha occ. eigenvalues -- -0.51631 -0.50841 -0.50634 -0.50425 -0.50282 Alpha occ. eigenvalues -- -0.49912 -0.49747 -0.49363 -0.49122 -0.48935 Alpha occ. eigenvalues -- -0.48485 -0.48460 -0.48213 -0.48125 -0.47590 Alpha occ. eigenvalues -- -0.47397 -0.47016 -0.46153 -0.45628 -0.45219 Alpha occ. eigenvalues -- -0.44710 -0.44225 -0.44093 -0.44046 -0.43896 Alpha occ. eigenvalues -- -0.43315 -0.43036 -0.42733 -0.42475 -0.42151 Alpha occ. eigenvalues -- -0.41679 -0.41458 -0.41117 -0.40627 -0.40514 Alpha occ. eigenvalues -- -0.40339 -0.39910 -0.39151 -0.39040 -0.38323 Alpha occ. eigenvalues -- -0.38160 -0.37745 -0.37733 -0.37499 -0.37302 Alpha occ. eigenvalues -- -0.37160 -0.37090 -0.36577 -0.36411 -0.36036 Alpha occ. eigenvalues -- -0.35254 -0.35192 -0.34972 -0.34351 -0.33554 Alpha occ. eigenvalues -- -0.33382 -0.33204 -0.32951 -0.32551 -0.32205 Alpha occ. eigenvalues -- -0.32053 -0.31803 -0.31559 -0.31433 -0.31163 Alpha occ. eigenvalues -- -0.30976 -0.30674 -0.30413 -0.29685 -0.29527 Alpha occ. eigenvalues -- -0.29323 -0.28839 -0.27984 -0.27817 -0.27555 Alpha occ. eigenvalues -- -0.27079 -0.26624 -0.26554 -0.26298 -0.25571 Alpha occ. eigenvalues -- -0.25405 Alpha virt. eigenvalues -- -0.05915 -0.01713 -0.00345 0.00262 0.03521 Alpha virt. eigenvalues -- 0.04648 0.05125 0.05741 0.05895 0.06488 Alpha virt. eigenvalues -- 0.07620 0.07687 0.07861 0.08114 0.08707 Alpha virt. eigenvalues -- 0.09348 0.09633 0.09769 0.10233 0.10451 Alpha virt. eigenvalues -- 0.10824 0.11096 0.11266 0.11571 0.11642 Alpha virt. eigenvalues -- 0.12456 0.12733 0.12847 0.13144 0.13296 Alpha virt. eigenvalues -- 0.13476 0.13624 0.14063 0.14150 0.14514 Alpha virt. eigenvalues -- 0.14553 0.15021 0.15140 0.15183 0.15422 Alpha virt. eigenvalues -- 0.15738 0.15899 0.15964 0.16176 0.16285 Alpha virt. eigenvalues -- 0.16446 0.16735 0.16829 0.17009 0.17609 Alpha virt. eigenvalues -- 0.17859 0.18576 0.18806 0.19322 0.19406 Alpha virt. eigenvalues -- 0.19687 0.20142 0.20278 0.20670 0.20989 Alpha virt. eigenvalues -- 0.21431 0.21750 0.22204 0.22316 0.22917 Alpha virt. eigenvalues -- 0.22954 0.23362 0.23778 0.24669 0.25237 Alpha virt. eigenvalues -- 0.25407 0.25647 0.25905 0.26663 0.27137 Alpha virt. eigenvalues -- 0.27459 0.28262 0.28408 0.29564 0.29863 Alpha virt. eigenvalues -- 0.30808 0.31349 0.31454 0.31772 0.32048 Alpha virt. eigenvalues -- 0.32487 0.33424 0.34533 0.35298 0.35508 Alpha virt. eigenvalues -- 0.36186 0.37082 0.38985 0.39826 0.39897 Alpha virt. eigenvalues -- 0.40258 0.40810 0.47755 0.48598 0.49127 Alpha virt. eigenvalues -- 0.49705 0.49780 0.49951 0.49999 0.50468 Alpha virt. eigenvalues -- 0.51267 0.51955 0.52198 0.52235 0.52374 Alpha virt. eigenvalues -- 0.53150 0.53407 0.53881 0.54225 0.54435 Alpha virt. eigenvalues -- 0.54710 0.55141 0.55345 0.55418 0.55550 Alpha virt. eigenvalues -- 0.55967 0.56315 0.56515 0.57050 0.57368 Alpha virt. eigenvalues -- 0.57940 0.58069 0.58305 0.58717 0.59053 Alpha virt. eigenvalues -- 0.59098 0.59227 0.59578 0.60109 0.60304 Alpha virt. eigenvalues -- 0.60636 0.61241 0.61551 0.61812 0.62767 Alpha virt. eigenvalues -- 0.62975 0.63052 0.63888 0.64379 0.64478 Alpha virt. eigenvalues -- 0.64693 0.64850 0.65039 0.66076 0.66906 Alpha virt. eigenvalues -- 0.67435 0.68006 0.68724 0.69512 0.69926 Alpha virt. eigenvalues -- 0.70033 0.70727 0.70932 0.71242 0.71351 Alpha virt. eigenvalues -- 0.71652 0.72486 0.72900 0.73212 0.73624 Alpha virt. eigenvalues -- 0.73921 0.74167 0.74318 0.74830 0.75378 Alpha virt. eigenvalues -- 0.75660 0.76054 0.77483 0.77625 0.78115 Alpha virt. eigenvalues -- 0.78314 0.79052 0.79589 0.79898 0.79961 Alpha virt. eigenvalues -- 0.80155 0.80702 0.81320 0.81609 0.82029 Alpha virt. eigenvalues -- 0.82327 0.82583 0.83151 0.83450 0.83521 Alpha virt. eigenvalues -- 0.83789 0.83996 0.84507 0.84715 0.85200 Alpha virt. eigenvalues -- 0.85328 0.85510 0.85935 0.85962 0.86695 Alpha virt. eigenvalues -- 0.86871 0.87123 0.87659 0.87751 0.88181 Alpha virt. eigenvalues -- 0.88495 0.88817 0.89517 0.89904 0.90173 Alpha virt. eigenvalues -- 0.90782 0.90881 0.90980 0.91263 0.91631 Alpha virt. eigenvalues -- 0.91949 0.92300 0.92569 0.92744 0.93474 Alpha virt. eigenvalues -- 0.94113 0.94654 0.95150 0.95377 0.95716 Alpha virt. eigenvalues -- 0.96179 0.96388 0.96595 0.97071 0.97582 Alpha virt. eigenvalues -- 0.98166 0.98723 0.98959 1.00036 1.00409 Alpha virt. eigenvalues -- 1.00529 1.01057 1.01820 1.02215 1.02727 Alpha virt. eigenvalues -- 1.03243 1.03546 1.04286 1.04730 1.05066 Alpha virt. eigenvalues -- 1.05487 1.05755 1.06323 1.07081 1.07233 Alpha virt. eigenvalues -- 1.07656 1.07963 1.08364 1.08575 1.08908 Alpha virt. eigenvalues -- 1.09727 1.09944 1.10706 1.11071 1.11156 Alpha virt. eigenvalues -- 1.12091 1.13050 1.13280 1.13868 1.14148 Alpha virt. eigenvalues -- 1.14452 1.15680 1.15993 1.16644 1.16855 Alpha virt. eigenvalues -- 1.17571 1.17737 1.18423 1.19110 1.19872 Alpha virt. eigenvalues -- 1.21257 1.21545 1.22075 1.22760 1.23187 Alpha virt. eigenvalues -- 1.24047 1.24503 1.24999 1.25715 1.26624 Alpha virt. eigenvalues -- 1.27055 1.28240 1.29683 1.29924 1.30274 Alpha virt. eigenvalues -- 1.30887 1.31383 1.32019 1.32723 1.33189 Alpha virt. eigenvalues -- 1.33876 1.34028 1.34447 1.35029 1.35744 Alpha virt. eigenvalues -- 1.36640 1.37235 1.37715 1.38670 1.38772 Alpha virt. eigenvalues -- 1.39024 1.39942 1.40503 1.40715 1.41623 Alpha virt. eigenvalues -- 1.42237 1.42737 1.43093 1.44515 1.44753 Alpha virt. eigenvalues -- 1.45297 1.47047 1.47697 1.48510 1.48955 Alpha virt. eigenvalues -- 1.49352 1.49680 1.49841 1.50167 1.51054 Alpha virt. eigenvalues -- 1.51582 1.52300 1.53113 1.53601 1.53989 Alpha virt. eigenvalues -- 1.55064 1.56029 1.56725 1.56986 1.57963 Alpha virt. eigenvalues -- 1.59206 1.59260 1.59937 1.60058 1.60665 Alpha virt. eigenvalues -- 1.61556 1.61852 1.62583 1.62740 1.63177 Alpha virt. eigenvalues -- 1.63405 1.63840 1.64449 1.65379 1.65597 Alpha virt. eigenvalues -- 1.66369 1.66817 1.67317 1.67741 1.68099 Alpha virt. eigenvalues -- 1.68681 1.69207 1.69493 1.69976 1.70933 Alpha virt. eigenvalues -- 1.71343 1.71500 1.71777 1.72258 1.72703 Alpha virt. eigenvalues -- 1.73116 1.73598 1.74284 1.74670 1.75088 Alpha virt. eigenvalues -- 1.75114 1.75478 1.76042 1.76195 1.76791 Alpha virt. eigenvalues -- 1.77220 1.77417 1.77917 1.78170 1.78604 Alpha virt. eigenvalues -- 1.79391 1.80003 1.80261 1.80282 1.81046 Alpha virt. eigenvalues -- 1.81349 1.81514 1.82088 1.82465 1.82814 Alpha virt. eigenvalues -- 1.83131 1.83647 1.83753 1.84069 1.84621 Alpha virt. eigenvalues -- 1.84906 1.85365 1.85805 1.86566 1.87378 Alpha virt. eigenvalues -- 1.87474 1.88041 1.88363 1.88980 1.89763 Alpha virt. eigenvalues -- 1.89962 1.90418 1.90776 1.91314 1.92054 Alpha virt. eigenvalues -- 1.92589 1.92895 1.93883 1.94563 1.95059 Alpha virt. eigenvalues -- 1.95527 1.96150 1.96925 1.97314 1.97661 Alpha virt. eigenvalues -- 1.98227 1.98493 1.98871 1.99308 1.99857 Alpha virt. eigenvalues -- 2.00325 2.00658 2.00822 2.01383 2.01427 Alpha virt. eigenvalues -- 2.01741 2.02144 2.02870 2.03335 2.04554 Alpha virt. eigenvalues -- 2.04862 2.05229 2.05807 2.06256 2.07105 Alpha virt. eigenvalues -- 2.07512 2.07958 2.08364 2.08819 2.08943 Alpha virt. eigenvalues -- 2.09262 2.09765 2.09826 2.10518 2.10777 Alpha virt. eigenvalues -- 2.11725 2.12328 2.12807 2.13171 2.13471 Alpha virt. eigenvalues -- 2.13717 2.14354 2.14894 2.15564 2.16025 Alpha virt. eigenvalues -- 2.16271 2.18188 2.18323 2.18883 2.19364 Alpha virt. eigenvalues -- 2.19851 2.20630 2.21522 2.21920 2.23091 Alpha virt. eigenvalues -- 2.24180 2.24556 2.25088 2.25388 2.25551 Alpha virt. eigenvalues -- 2.26395 2.26985 2.27077 2.27711 2.27987 Alpha virt. eigenvalues -- 2.28688 2.28806 2.29027 2.30000 2.30465 Alpha virt. eigenvalues -- 2.30922 2.32129 2.32451 2.33321 2.34080 Alpha virt. eigenvalues -- 2.35496 2.36502 2.37179 2.38089 2.38454 Alpha virt. eigenvalues -- 2.38843 2.39697 2.40800 2.41738 2.41873 Alpha virt. eigenvalues -- 2.42431 2.43335 2.43544 2.43988 2.44619 Alpha virt. eigenvalues -- 2.45292 2.46498 2.46916 2.47170 2.48121 Alpha virt. eigenvalues -- 2.48699 2.49572 2.50641 2.51082 2.51494 Alpha virt. eigenvalues -- 2.51924 2.52773 2.52918 2.53881 2.54549 Alpha virt. eigenvalues -- 2.55091 2.55342 2.56549 2.56930 2.57315 Alpha virt. eigenvalues -- 2.57975 2.58730 2.59703 2.60098 2.60572 Alpha virt. eigenvalues -- 2.61427 2.62832 2.63626 2.64184 2.64272 Alpha virt. eigenvalues -- 2.65462 2.65682 2.66608 2.67200 2.68668 Alpha virt. eigenvalues -- 2.69165 2.69724 2.70227 2.70289 2.71591 Alpha virt. eigenvalues -- 2.72575 2.73629 2.74243 2.75708 2.76464 Alpha virt. eigenvalues -- 2.77003 2.77885 2.79805 2.80958 2.81569 Alpha virt. eigenvalues -- 2.82056 2.82810 2.82896 2.83431 2.84198 Alpha virt. eigenvalues -- 2.85970 2.87502 2.89000 2.89136 2.90188 Alpha virt. eigenvalues -- 2.90789 2.91711 2.92719 2.93968 2.94236 Alpha virt. eigenvalues -- 2.95348 2.95662 2.96844 2.97386 2.98549 Alpha virt. eigenvalues -- 2.98699 2.99038 3.00550 3.01774 3.02610 Alpha virt. eigenvalues -- 3.02984 3.03706 3.04005 3.05162 3.06269 Alpha virt. eigenvalues -- 3.08636 3.09997 3.10787 3.12347 3.14997 Alpha virt. eigenvalues -- 3.16046 3.18913 3.20391 3.25877 3.69545 Alpha virt. eigenvalues -- 3.76939 3.81480 3.83099 3.90708 3.92154 Alpha virt. eigenvalues -- 3.93244 3.94764 3.98288 3.99449 4.00933 Alpha virt. eigenvalues -- 4.01490 4.04070 4.07713 4.09088 4.09573 Alpha virt. eigenvalues -- 4.12062 4.14392 4.18195 4.21143 4.23962 Alpha virt. eigenvalues -- 4.24769 4.25439 4.27888 4.29179 4.30604 Alpha virt. eigenvalues -- 4.31903 4.34400 4.35487 4.37262 4.37993 Alpha virt. eigenvalues -- 4.41308 4.41931 4.44815 4.46182 4.48225 Alpha virt. eigenvalues -- 4.50062 4.50762 4.53039 4.54728 4.55427 Alpha virt. eigenvalues -- 4.57459 4.60521 4.68896 4.69930 4.72051 Alpha virt. eigenvalues -- 4.75355 4.78082 4.79947 4.81062 4.88879 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.313144 2 C 0.359222 3 C 0.061775 4 C 0.057305 5 C -0.161447 6 H 0.171592 7 H 0.155364 8 H 0.186916 9 H 0.176453 10 O -0.579771 11 O -0.509792 12 O -0.621763 13 H 0.404734 14 O -0.613174 15 H 0.400351 16 C 0.590904 17 O -0.458226 18 O -0.478140 19 C -0.223021 20 H 0.176076 21 H 0.178778 22 H 0.181430 23 C 0.015637 24 C 0.362145 25 C 0.107340 26 C 0.118974 27 C 0.045955 28 H 0.190019 29 H 0.160022 30 H 0.129370 31 H 0.174953 32 H 0.166239 33 O -0.543549 34 O -0.533815 35 O -0.632926 36 H 0.406259 37 O -0.654537 38 H 0.440850 39 C 0.613888 40 O -0.590107 41 O -0.479454 42 C 0.009632 43 C 0.370143 44 C 0.056788 45 C 0.109799 46 C 0.130222 47 H 0.198938 48 H 0.145909 49 H 0.118484 50 H 0.180381 51 H 0.163967 52 O -0.523829 53 O -0.535883 54 O -0.651719 55 H 0.427526 56 O -0.659553 57 H 0.443310 58 C 0.659551 59 O -0.441459 60 O -0.505745 61 C -0.228433 62 H 0.179373 63 H 0.184046 64 H 0.185093 65 C 0.037325 66 C 0.337072 67 C 0.105721 68 C 0.093200 69 C 0.072954 70 H 0.175354 71 H 0.126241 72 H 0.157807 73 H 0.156751 74 H 0.155792 75 O -0.497583 76 O -0.610973 77 H 0.420660 78 O -0.666789 79 H 0.410437 80 O -0.675999 81 H 0.446706 82 C 0.641806 83 O -0.452985 84 O -0.485052 85 H 0.472322 86 C -0.225852 87 H 0.181099 88 H 0.170835 89 H 0.170636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.313144 2 C 0.535676 3 C 0.233367 4 C 0.212670 5 C 0.025469 10 O -0.579771 11 O -0.509792 12 O -0.217029 14 O -0.212823 16 C 0.590904 17 O -0.458226 18 O -0.478140 19 C 0.313262 23 C 0.205656 24 C 0.528384 25 C 0.267362 26 C 0.248343 27 C 0.220909 33 O -0.543549 34 O -0.533815 35 O -0.226667 37 O -0.213687 39 C 0.613888 40 O -0.117785 41 O -0.479454 42 C 0.208571 43 C 0.534110 44 C 0.202698 45 C 0.228283 46 C 0.310603 52 O -0.523829 53 O -0.535883 54 O -0.224193 56 O -0.216243 58 C 0.659551 59 O -0.441459 60 O -0.505745 61 C 0.320078 65 C 0.212679 66 C 0.492864 67 C 0.231962 68 C 0.251007 69 C 0.229704 75 O -0.497583 76 O -0.190313 78 O -0.256353 80 O -0.229293 82 C 0.641806 83 O -0.452985 84 O -0.485052 86 C 0.296718 Electronic spatial extent (au): = 47347.1738 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2717 Y= -3.0397 Z= -2.8595 Tot= 4.7515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -328.1625 YY= -265.5638 ZZ= -302.9145 XY= 12.6704 XZ= 14.4505 YZ= -13.5721 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.2822 YY= 33.3165 ZZ= -4.0342 XY= 12.6704 XZ= 14.4505 YZ= -13.5721 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.2053 YYY= -16.5564 ZZZ= -36.8161 XYY= -19.0167 XXY= -159.3222 XXZ= -198.6605 XZZ= 5.2901 YZZ= -43.2930 YYZ= -54.0939 XYZ= -1.2558 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -54156.9430 YYYY= -6435.6509 ZZZZ= -2881.3133 XXXY= 1614.9938 XXXZ= 1177.1577 YYYX= 246.5466 YYYZ= -349.8386 ZZZX= -234.5469 ZZZY= -283.2353 XXYY= -7857.3199 XXZZ= -8993.3394 YYZZ= -1772.2756 XXYZ= -238.1082 YYXZ= -126.6818 ZZXY= -144.7592 N-N= 7.761635489509D+03 E-N=-2.221608029786D+04 KE= 2.832511583540D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Mar 27 07:35:06 2014, MaxMem= 1048576000 cpu: 3.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l9999.exe) 1\1\GINC-SWIIP33\FOpt\RB3LYP\6-31G(d)\C27H38O24\DMENDIVE\27-Mar-2014\0 \\#P B3LYP/6-31G* # Opt Freq NoSymm\\GalacEster4b_Geom3_AM1_BOMD_S0_Mx Pts500_StpSz35000_Micro0_Seed1-0 input0411.dat, no previous checkpoint file, 21/03/2014\\0,1\C,7.3795140971,-0.1978790415,-0.7710014052\C,5. 5561234427,0.7587604391,0.4348396306\C,5.8086611995,2.0649884038,-0.31 13018385\C,7.3416215287,2.2617970048,-0.4022096995\C,8.0206783158,0.97 9671971,-0.7968392197\H,5.3655998208,2.8842645814,0.2635257132\H,7.527 7187918,3.0228118782,-1.1745782136\H,9.0616208433,0.9928456421,-1.0973 683677\H,6.0987999428,0.7611525802,1.3888889326\O,6.0711552651,-0.3379 758403,-0.3727737064\O,4.2068129463,0.5257522571,0.5957655476\O,5.1957 781781,2.0778532926,-1.5864659607\H,5.342807194,1.2082969054,-1.993714 9103\O,7.8930452302,2.6597484703,0.8548154921\H,7.6026399794,3.5698015 632,1.0322609604\C,8.0365138629,-1.4709208765,-1.1985941093\O,7.211776 4629,-2.5245868107,-1.0516081089\O,9.1700108321,-1.5373948942,-1.62334 91914\C,7.7623982678,-3.8005361644,-1.4276252038\H,8.0355108185,-3.798 979304,-2.4858866511\H,8.6491356876,-4.021371886,-0.8284906404\H,6.971 3911671,-4.5233946239,-1.2308597659\C,2.598885945,0.2195685227,2.37234 97486\C,1.4367281845,-0.254576474,0.3219824986\C,2.3072868885,-1.49944 97192,-0.0410748567\C,3.3934165327,-1.7344912642,1.0353010602\C,3.8102 860328,-0.3845052839,1.6369638844\H,2.5432172254,-0.23914404,3.3663659 69\H,2.7934784312,-1.2883603031,-0.9977525089\H,2.9206623818,-2.298644 9092,1.854156703\H,4.6354729843,-0.517550028,2.3424426269\H,1.90965817 92,0.6356738454,-0.1084738576\O,1.3552203852,-0.0986954157,1.742331670 2\O,0.1550306467,-0.3263670149,-0.2387324967\O,1.5370666736,-2.6756276 061,-0.2663851733\H,1.4001849194,-3.1324138511,0.5787234666\O,4.460575 9229,-2.5384910189,0.6029435898\H,5.0532879072,-2.0129163874,0.0327646 483\C,2.7992711534,1.7301617255,2.5985556217\O,1.7752453708,2.52713881 37,2.3078664026\O,3.8447782888,2.1402773063,3.0525459893\C,-2.06847959 41,0.4491290611,0.2713712208\C,-3.6069546213,-1.0121555742,-0.82615763 9\C,-3.0824214463,-2.0464643143,0.19686788\C,-1.5532063258,-2.04587979 31,0.1993781085\C,-0.9985263373,-0.6211494052,0.5557931958\H,-2.758613 3186,0.4600726148,1.125694702\H,-3.4260490545,-3.0368894853,-0.1339577 017\H,-1.2176530087,-2.7492057849,0.9785180748\H,-0.7501905599,-0.5736 506976,1.6143443578\H,-3.6181550183,-1.4335700937,-1.8351439828\O,-2.7 86579008,0.1445173658,-0.9232139519\O,-4.9104179764,-0.6823843277,-0.4 075944502\O,-3.521991897,-1.7691007592,1.5159200232\H,-4.4824808195,-1 .6121145635,1.4722590434\O,-1.1675387134,-2.4763981019,-1.0815259604\H ,-0.190346681,-2.4406439025,-1.0956318995\C,-1.4729134481,1.8448005764 ,0.1811778533\O,-2.0193553439,2.5870783208,-0.784108896\O,-0.633542454 6,2.2604914566,0.9571231344\C,-1.5266430613,3.9400118859,-0.8950326934 \H,-2.0788460148,4.3761583964,-1.7264859582\H,-1.7151784962,4.48750744 13,0.0310599691\H,-0.4541408002,3.9328473582,-1.100804231\C,-7.2816575 986,-0.4913476014,-0.8239895072\C,-6.943518292,1.4395706309,0.58903991 43\C,-5.8649503291,2.060009016,-0.342316779\C,-5.7500306375,1.27790162 9,-1.6594676327\C,-5.8547823,-0.2259035698,-1.391173801\H,-7.938909461 1,-0.7300321892,-1.665833356\H,-4.8963495328,2.0412915588,0.1762821301 \H,-6.6263009678,1.5451221944,-2.2615696767\H,-5.7049064922,-0.7950494 397,-2.3166772876\H,-6.482948428,0.7928187769,1.3395147602\O,-7.854105 1278,0.6370331979,-0.2000130807\O,-7.6747155858,2.4018249363,1.2475802 621\H,-7.7477196775,3.1587383034,0.6374415878\O,-6.2336903089,3.408018 4911,-0.6214365437\H,-5.7293372381,3.6703314251,-1.4096131842\O,-4.631 7429238,1.6951865811,-2.4182425109\H,-3.8211290633,1.4438650025,-1.930 1248242\C,-7.2411285053,-1.7115145829,0.105557362\O,-7.2784516756,-2.8 456173344,-0.6233062402\O,-7.155516648,-1.6807972276,1.3126241127\H,0. 9994563135,2.0343139548,1.9573988179\C,-7.1803355078,-4.0692266206,0.1 289695159\H,-8.0021592828,-4.1423840552,0.8452306518\H,-7.2373445264,- 4.8706963511,-0.6075292507\H,-6.2310341321,-4.1100778463,0.6702940912\ \Version=ES64L-G09RevD.01\HF=-2856.9817806\RMSD=6.220e-09\RMSF=4.848e- 06\Dipole=0.8937561,-1.1959189,-1.1249952\Quadrupole=-21.7706334,24.76 9987,-2.9993537,9.4201632,10.7435706,-10.0905385\PG=C01 [X(C27H38O24)] \\@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Leave Link 9999 at Thu Mar 27 07:35:06 2014, MaxMem= 1048576000 cpu: 0.3 Job cpu time: 0 days 17 hours 35 minutes 47.6 seconds. File lengths (MBytes): RWF= 436 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 27 07:35:06 2014. (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe) Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Thu Mar 27 07:35:06 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/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" ---------------------------------------------------------------------- GalacEster4b_Geom3_AM1_BOMD_S0_MxPts500_StpSz35000_Micro0_Seed1-0 inpu t0411.dat, no previous checkpoint file, 21/03/2014 ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,7.3795140971,-0.1978790415,-0.7710014052 C,0,5.5561234427,0.7587604391,0.4348396306 C,0,5.8086611995,2.0649884038,-0.3113018385 C,0,7.3416215287,2.2617970048,-0.4022096995 C,0,8.0206783158,0.979671971,-0.7968392197 H,0,5.3655998208,2.8842645814,0.2635257132 H,0,7.5277187918,3.0228118782,-1.1745782136 H,0,9.0616208433,0.9928456421,-1.0973683677 H,0,6.0987999428,0.7611525802,1.3888889326 O,0,6.0711552651,-0.3379758403,-0.3727737064 O,0,4.2068129463,0.5257522571,0.5957655476 O,0,5.1957781781,2.0778532926,-1.5864659607 H,0,5.342807194,1.2082969054,-1.9937149103 O,0,7.8930452302,2.6597484703,0.8548154921 H,0,7.6026399794,3.5698015632,1.0322609604 C,0,8.0365138629,-1.4709208765,-1.1985941093 O,0,7.2117764629,-2.5245868107,-1.0516081089 O,0,9.1700108321,-1.5373948942,-1.6233491914 C,0,7.7623982678,-3.8005361644,-1.4276252038 H,0,8.0355108185,-3.798979304,-2.4858866511 H,0,8.6491356876,-4.021371886,-0.8284906404 H,0,6.9713911671,-4.5233946239,-1.2308597659 C,0,2.598885945,0.2195685227,2.3723497486 C,0,1.4367281845,-0.254576474,0.3219824986 C,0,2.3072868885,-1.4994497192,-0.0410748567 C,0,3.3934165327,-1.7344912642,1.0353010602 C,0,3.8102860328,-0.3845052839,1.6369638844 H,0,2.5432172254,-0.23914404,3.366365969 H,0,2.7934784312,-1.2883603031,-0.9977525089 H,0,2.9206623818,-2.2986449092,1.854156703 H,0,4.6354729843,-0.517550028,2.3424426269 H,0,1.9096581792,0.6356738454,-0.1084738576 O,0,1.3552203852,-0.0986954157,1.7423316702 O,0,0.1550306467,-0.3263670149,-0.2387324967 O,0,1.5370666736,-2.6756276061,-0.2663851733 H,0,1.4001849194,-3.1324138511,0.5787234666 O,0,4.4605759229,-2.5384910189,0.6029435898 H,0,5.0532879072,-2.0129163874,0.0327646483 C,0,2.7992711534,1.7301617255,2.5985556217 O,0,1.7752453708,2.5271388137,2.3078664026 O,0,3.8447782888,2.1402773063,3.0525459893 C,0,-2.0684795941,0.4491290611,0.2713712208 C,0,-3.6069546213,-1.0121555742,-0.826157639 C,0,-3.0824214463,-2.0464643143,0.19686788 C,0,-1.5532063258,-2.0458797931,0.1993781085 C,0,-0.9985263373,-0.6211494052,0.5557931958 H,0,-2.7586133186,0.4600726148,1.125694702 H,0,-3.4260490545,-3.0368894853,-0.1339577017 H,0,-1.2176530087,-2.7492057849,0.9785180748 H,0,-0.7501905599,-0.5736506976,1.6143443578 H,0,-3.6181550183,-1.4335700937,-1.8351439828 O,0,-2.786579008,0.1445173658,-0.9232139519 O,0,-4.9104179764,-0.6823843277,-0.4075944502 O,0,-3.521991897,-1.7691007592,1.5159200232 H,0,-4.4824808195,-1.6121145635,1.4722590434 O,0,-1.1675387134,-2.4763981019,-1.0815259604 H,0,-0.190346681,-2.4406439025,-1.0956318995 C,0,-1.4729134481,1.8448005764,0.1811778533 O,0,-2.0193553439,2.5870783208,-0.784108896 O,0,-0.6335424546,2.2604914566,0.9571231344 C,0,-1.5266430613,3.9400118859,-0.8950326934 H,0,-2.0788460148,4.3761583964,-1.7264859582 H,0,-1.7151784962,4.4875074413,0.0310599691 H,0,-0.4541408002,3.9328473582,-1.100804231 C,0,-7.2816575986,-0.4913476014,-0.8239895072 C,0,-6.943518292,1.4395706309,0.5890399143 C,0,-5.8649503291,2.060009016,-0.342316779 C,0,-5.7500306375,1.277901629,-1.6594676327 C,0,-5.8547823,-0.2259035698,-1.391173801 H,0,-7.9389094611,-0.7300321892,-1.665833356 H,0,-4.8963495328,2.0412915588,0.1762821301 H,0,-6.6263009678,1.5451221944,-2.2615696767 H,0,-5.7049064922,-0.7950494397,-2.3166772876 H,0,-6.482948428,0.7928187769,1.3395147602 O,0,-7.8541051278,0.6370331979,-0.2000130807 O,0,-7.6747155858,2.4018249363,1.2475802621 H,0,-7.7477196775,3.1587383034,0.6374415878 O,0,-6.2336903089,3.4080184911,-0.6214365437 H,0,-5.7293372381,3.6703314251,-1.4096131842 O,0,-4.6317429238,1.6951865811,-2.4182425109 H,0,-3.8211290633,1.4438650025,-1.9301248242 C,0,-7.2411285053,-1.7115145829,0.105557362 O,0,-7.2784516756,-2.8456173344,-0.6233062402 O,0,-7.155516648,-1.6807972276,1.3126241127 H,0,0.9994563135,2.0343139548,1.9573988179 C,0,-7.1803355078,-4.0692266206,0.1289695159 H,0,-8.0021592828,-4.1423840552,0.8452306518 H,0,-7.2373445264,-4.8706963511,-0.6075292507 H,0,-6.2310341321,-4.1100778463,0.6702940912 Recover connectivity data from disk. NAtoms= 89 NQM= 89 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 NucSpn= 0 0 0 0 0 1 1 1 1 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 1 16 1 12 16 16 12 1 AtmWgt= 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 1 0 1 0 0 0 0 1 AtZEff= -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 0 0 0 0 1 1 1 AtZEff= -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 16 16 16 1 16 1 12 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 NucSpn= 1 1 0 0 0 1 0 1 0 0 AtZEff= -1.0000000 -1.0000000 -5.6000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 16 12 12 12 12 12 1 1 1 1 AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 16 16 16 1 16 1 12 16 16 AtmWgt= 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 NucSpn= 1 0 0 0 1 0 1 0 0 0 AtZEff= -1.0000000 -5.6000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 1 1 1 12 12 12 12 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 0 1 1 1 0 0 0 0 0 1 AtZEff= -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 1 1 1 1 16 16 1 16 1 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 NucSpn= 1 1 1 1 0 0 1 0 1 0 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 8.0000000 Atom 81 82 83 84 85 86 87 88 89 IAtWgt= 1 12 16 16 1 12 1 1 1 AtmWgt= 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 0 0 1 0 1 1 1 AtZEff= -1.0000000 -3.6000000 -5.6000000 -5.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 8.0000000 8.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Mar 27 07:35:07 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) 1.341 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.3748 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.495 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5254 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0976 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4561 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.3787 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5482 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0945 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.4149 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5036 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1001 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.4292 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0835 calculate D2E/DX2 analytically ! ! R15 R(11,27) 1.4387 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.9714 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.9716 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3461 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.2123 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4397 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.0929 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.0927 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.0895 calculate D2E/DX2 analytically ! ! R24 R(23,27) 1.5405 calculate D2E/DX2 analytically ! ! R25 R(23,28) 1.0962 calculate D2E/DX2 analytically ! ! R26 R(23,33) 1.43 calculate D2E/DX2 analytically ! ! R27 R(23,39) 1.5405 calculate D2E/DX2 analytically ! ! R28 R(24,25) 1.5619 calculate D2E/DX2 analytically ! ! R29 R(24,32) 1.0961 calculate D2E/DX2 analytically ! ! R30 R(24,33) 1.4312 calculate D2E/DX2 analytically ! ! R31 R(24,34) 1.4008 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.5471 calculate D2E/DX2 analytically ! ! R33 R(25,29) 1.0937 calculate D2E/DX2 analytically ! ! R34 R(25,35) 1.4239 calculate D2E/DX2 analytically ! ! R35 R(26,27) 1.5357 calculate D2E/DX2 analytically ! ! R36 R(26,30) 1.101 calculate D2E/DX2 analytically ! ! R37 R(26,37) 1.4043 calculate D2E/DX2 analytically ! ! R38 R(27,31) 1.0938 calculate D2E/DX2 analytically ! ! R39 R(34,46) 1.4314 calculate D2E/DX2 analytically ! ! R40 R(35,36) 0.9704 calculate D2E/DX2 analytically ! ! R41 R(37,38) 0.976 calculate D2E/DX2 analytically ! ! R42 R(39,40) 1.3298 calculate D2E/DX2 analytically ! ! R43 R(39,41) 1.2114 calculate D2E/DX2 analytically ! ! R44 R(40,85) 0.9836 calculate D2E/DX2 analytically ! ! R45 R(42,46) 1.5399 calculate D2E/DX2 analytically ! ! R46 R(42,47) 1.0983 calculate D2E/DX2 analytically ! ! R47 R(42,52) 1.4267 calculate D2E/DX2 analytically ! ! R48 R(42,58) 1.5201 calculate D2E/DX2 analytically ! ! R49 R(43,44) 1.5465 calculate D2E/DX2 analytically ! ! R50 R(43,51) 1.0935 calculate D2E/DX2 analytically ! ! R51 R(43,52) 1.4214 calculate D2E/DX2 analytically ! ! R52 R(43,53) 1.4082 calculate D2E/DX2 analytically ! ! R53 R(44,45) 1.5292 calculate D2E/DX2 analytically ! ! R54 R(44,48) 1.0993 calculate D2E/DX2 analytically ! ! R55 R(44,54) 1.4178 calculate D2E/DX2 analytically ! ! R56 R(45,46) 1.5699 calculate D2E/DX2 analytically ! ! R57 R(45,49) 1.102 calculate D2E/DX2 analytically ! ! R58 R(45,56) 1.4053 calculate D2E/DX2 analytically ! ! R59 R(46,50) 1.0883 calculate D2E/DX2 analytically ! ! R60 R(53,69) 1.4379 calculate D2E/DX2 analytically ! ! R61 R(54,55) 0.9742 calculate D2E/DX2 analytically ! ! R62 R(56,57) 0.9779 calculate D2E/DX2 analytically ! ! R63 R(58,59) 1.3347 calculate D2E/DX2 analytically ! ! R64 R(58,60) 1.2163 calculate D2E/DX2 analytically ! ! R65 R(59,61) 1.4441 calculate D2E/DX2 analytically ! ! R66 R(61,62) 1.0893 calculate D2E/DX2 analytically ! ! R67 R(61,63) 1.0922 calculate D2E/DX2 analytically ! ! R68 R(61,64) 1.0921 calculate D2E/DX2 analytically ! ! R69 R(65,69) 1.5582 calculate D2E/DX2 analytically ! ! R70 R(65,70) 1.0944 calculate D2E/DX2 analytically ! ! R71 R(65,75) 1.4108 calculate D2E/DX2 analytically ! ! R72 R(65,82) 1.5344 calculate D2E/DX2 analytically ! ! R73 R(66,67) 1.5542 calculate D2E/DX2 analytically ! ! R74 R(66,74) 1.0925 calculate D2E/DX2 analytically ! ! R75 R(66,75) 1.4477 calculate D2E/DX2 analytically ! ! R76 R(66,76) 1.3763 calculate D2E/DX2 analytically ! ! R77 R(67,68) 1.5362 calculate D2E/DX2 analytically ! ! R78 R(67,71) 1.0989 calculate D2E/DX2 analytically ! ! R79 R(67,78) 1.4251 calculate D2E/DX2 analytically ! ! R80 R(68,69) 1.5311 calculate D2E/DX2 analytically ! ! R81 R(68,72) 1.0963 calculate D2E/DX2 analytically ! ! R82 R(68,80) 1.4144 calculate D2E/DX2 analytically ! ! R83 R(69,73) 1.0968 calculate D2E/DX2 analytically ! ! R84 R(76,77) 0.9749 calculate D2E/DX2 analytically ! ! R85 R(78,79) 0.9718 calculate D2E/DX2 analytically ! ! R86 R(80,81) 0.979 calculate D2E/DX2 analytically ! ! R87 R(82,83) 1.3486 calculate D2E/DX2 analytically ! ! R88 R(82,84) 1.2105 calculate D2E/DX2 analytically ! ! R89 R(83,86) 1.4397 calculate D2E/DX2 analytically ! ! R90 R(86,87) 1.0926 calculate D2E/DX2 analytically ! ! R91 R(86,88) 1.09 calculate D2E/DX2 analytically ! ! R92 R(86,89) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(5,1,10) 123.3721 calculate D2E/DX2 analytically ! ! A2 A(5,1,16) 122.1466 calculate D2E/DX2 analytically ! ! A3 A(10,1,16) 114.4751 calculate D2E/DX2 analytically ! ! A4 A(3,2,9) 109.9659 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 108.3682 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 111.3368 calculate D2E/DX2 analytically ! ! A7 A(9,2,10) 107.9904 calculate D2E/DX2 analytically ! ! A8 A(9,2,11) 112.5068 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 106.4753 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 107.5482 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 108.4863 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 112.1436 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 109.6639 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 112.0139 calculate D2E/DX2 analytically ! ! A15 A(6,3,12) 106.9286 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.7442 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 107.2563 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 111.4558 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 109.2203 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 107.0996 calculate D2E/DX2 analytically ! ! A21 A(7,4,14) 111.0764 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 121.8557 calculate D2E/DX2 analytically ! ! A23 A(1,5,8) 118.3812 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 119.756 calculate D2E/DX2 analytically ! ! A25 A(1,10,2) 114.867 calculate D2E/DX2 analytically ! ! A26 A(2,11,27) 117.4604 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 107.7067 calculate D2E/DX2 analytically ! ! A28 A(4,14,15) 107.8254 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 111.472 calculate D2E/DX2 analytically ! ! A30 A(1,16,18) 123.9034 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 124.6247 calculate D2E/DX2 analytically ! ! A32 A(16,17,19) 115.524 calculate D2E/DX2 analytically ! ! A33 A(17,19,20) 110.3168 calculate D2E/DX2 analytically ! ! A34 A(17,19,21) 110.2599 calculate D2E/DX2 analytically ! ! A35 A(17,19,22) 105.2593 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 109.172 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 110.9317 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 110.859 calculate D2E/DX2 analytically ! ! A39 A(27,23,28) 107.9822 calculate D2E/DX2 analytically ! ! A40 A(27,23,33) 112.7249 calculate D2E/DX2 analytically ! ! A41 A(27,23,39) 110.6289 calculate D2E/DX2 analytically ! ! A42 A(28,23,33) 105.2013 calculate D2E/DX2 analytically ! ! A43 A(28,23,39) 106.4866 calculate D2E/DX2 analytically ! ! A44 A(33,23,39) 113.3318 calculate D2E/DX2 analytically ! ! A45 A(25,24,32) 108.3952 calculate D2E/DX2 analytically ! ! A46 A(25,24,33) 110.4412 calculate D2E/DX2 analytically ! ! A47 A(25,24,34) 112.092 calculate D2E/DX2 analytically ! ! A48 A(32,24,33) 109.0165 calculate D2E/DX2 analytically ! ! A49 A(32,24,34) 106.2122 calculate D2E/DX2 analytically ! ! A50 A(33,24,34) 110.5311 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 110.5286 calculate D2E/DX2 analytically ! ! A52 A(24,25,29) 107.2941 calculate D2E/DX2 analytically ! ! A53 A(24,25,35) 113.183 calculate D2E/DX2 analytically ! ! A54 A(26,25,29) 109.0148 calculate D2E/DX2 analytically ! ! A55 A(26,25,35) 111.368 calculate D2E/DX2 analytically ! ! A56 A(29,25,35) 105.1581 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 109.245 calculate D2E/DX2 analytically ! ! A58 A(25,26,30) 107.0877 calculate D2E/DX2 analytically ! ! A59 A(25,26,37) 113.9703 calculate D2E/DX2 analytically ! ! A60 A(27,26,30) 105.9982 calculate D2E/DX2 analytically ! ! A61 A(27,26,37) 114.685 calculate D2E/DX2 analytically ! ! A62 A(30,26,37) 105.183 calculate D2E/DX2 analytically ! ! A63 A(11,27,23) 108.3069 calculate D2E/DX2 analytically ! ! A64 A(11,27,26) 110.3325 calculate D2E/DX2 analytically ! ! A65 A(11,27,31) 109.6218 calculate D2E/DX2 analytically ! ! A66 A(23,27,26) 108.5588 calculate D2E/DX2 analytically ! ! A67 A(23,27,31) 109.4548 calculate D2E/DX2 analytically ! ! A68 A(26,27,31) 110.5225 calculate D2E/DX2 analytically ! ! A69 A(23,33,24) 114.3268 calculate D2E/DX2 analytically ! ! A70 A(24,34,46) 121.7181 calculate D2E/DX2 analytically ! ! A71 A(25,35,36) 109.1076 calculate D2E/DX2 analytically ! ! A72 A(26,37,38) 109.4527 calculate D2E/DX2 analytically ! ! A73 A(23,39,40) 117.092 calculate D2E/DX2 analytically ! ! A74 A(23,39,41) 119.9523 calculate D2E/DX2 analytically ! ! A75 A(40,39,41) 122.9331 calculate D2E/DX2 analytically ! ! A76 A(39,40,85) 112.6412 calculate D2E/DX2 analytically ! ! A77 A(46,42,47) 107.4492 calculate D2E/DX2 analytically ! ! A78 A(46,42,52) 110.8539 calculate D2E/DX2 analytically ! ! A79 A(46,42,58) 112.1404 calculate D2E/DX2 analytically ! ! A80 A(47,42,52) 109.7038 calculate D2E/DX2 analytically ! ! A81 A(47,42,58) 106.4508 calculate D2E/DX2 analytically ! ! A82 A(52,42,58) 110.0932 calculate D2E/DX2 analytically ! ! A83 A(44,43,51) 110.8621 calculate D2E/DX2 analytically ! ! A84 A(44,43,52) 113.1833 calculate D2E/DX2 analytically ! ! A85 A(44,43,53) 105.9 calculate D2E/DX2 analytically ! ! A86 A(51,43,52) 104.8633 calculate D2E/DX2 analytically ! ! A87 A(51,43,53) 110.7953 calculate D2E/DX2 analytically ! ! A88 A(52,43,53) 111.3445 calculate D2E/DX2 analytically ! ! A89 A(43,44,45) 109.8778 calculate D2E/DX2 analytically ! ! A90 A(43,44,48) 107.3062 calculate D2E/DX2 analytically ! ! A91 A(43,44,54) 112.3005 calculate D2E/DX2 analytically ! ! A92 A(45,44,48) 108.2657 calculate D2E/DX2 analytically ! ! A93 A(45,44,54) 107.9654 calculate D2E/DX2 analytically ! ! A94 A(48,44,54) 111.0591 calculate D2E/DX2 analytically ! ! A95 A(44,45,46) 110.7348 calculate D2E/DX2 analytically ! ! A96 A(44,45,49) 107.7835 calculate D2E/DX2 analytically ! ! A97 A(44,45,56) 105.8327 calculate D2E/DX2 analytically ! ! A98 A(46,45,49) 108.1268 calculate D2E/DX2 analytically ! ! A99 A(46,45,56) 112.8303 calculate D2E/DX2 analytically ! ! A100 A(49,45,56) 111.4303 calculate D2E/DX2 analytically ! ! A101 A(34,46,42) 108.3188 calculate D2E/DX2 analytically ! ! A102 A(34,46,45) 110.2199 calculate D2E/DX2 analytically ! ! A103 A(34,46,50) 110.3044 calculate D2E/DX2 analytically ! ! A104 A(42,46,45) 110.0806 calculate D2E/DX2 analytically ! ! A105 A(42,46,50) 107.9307 calculate D2E/DX2 analytically ! ! A106 A(45,46,50) 109.9409 calculate D2E/DX2 analytically ! ! A107 A(42,52,43) 114.0212 calculate D2E/DX2 analytically ! ! A108 A(43,53,69) 118.6164 calculate D2E/DX2 analytically ! ! A109 A(44,54,55) 107.1879 calculate D2E/DX2 analytically ! ! A110 A(45,56,57) 106.0322 calculate D2E/DX2 analytically ! ! A111 A(42,58,59) 113.1492 calculate D2E/DX2 analytically ! ! A112 A(42,58,60) 123.1139 calculate D2E/DX2 analytically ! ! A113 A(59,58,60) 123.6317 calculate D2E/DX2 analytically ! ! A114 A(58,59,61) 115.9059 calculate D2E/DX2 analytically ! ! A115 A(59,61,62) 105.117 calculate D2E/DX2 analytically ! ! A116 A(59,61,63) 110.218 calculate D2E/DX2 analytically ! ! A117 A(59,61,64) 110.0837 calculate D2E/DX2 analytically ! ! A118 A(62,61,63) 111.0389 calculate D2E/DX2 analytically ! ! A119 A(62,61,64) 110.8956 calculate D2E/DX2 analytically ! ! A120 A(63,61,64) 109.4249 calculate D2E/DX2 analytically ! ! A121 A(69,65,70) 107.8844 calculate D2E/DX2 analytically ! ! A122 A(69,65,75) 113.347 calculate D2E/DX2 analytically ! ! A123 A(69,65,82) 109.3764 calculate D2E/DX2 analytically ! ! A124 A(70,65,75) 105.7228 calculate D2E/DX2 analytically ! ! A125 A(70,65,82) 107.9648 calculate D2E/DX2 analytically ! ! A126 A(75,65,82) 112.2591 calculate D2E/DX2 analytically ! ! A127 A(67,66,74) 110.8173 calculate D2E/DX2 analytically ! ! A128 A(67,66,75) 109.3399 calculate D2E/DX2 analytically ! ! A129 A(67,66,76) 112.1048 calculate D2E/DX2 analytically ! ! A130 A(74,66,75) 108.1429 calculate D2E/DX2 analytically ! ! A131 A(74,66,76) 108.0092 calculate D2E/DX2 analytically ! ! A132 A(75,66,76) 108.3127 calculate D2E/DX2 analytically ! ! A133 A(66,67,68) 111.2523 calculate D2E/DX2 analytically ! ! A134 A(66,67,71) 108.7891 calculate D2E/DX2 analytically ! ! A135 A(66,67,78) 108.3848 calculate D2E/DX2 analytically ! ! A136 A(68,67,71) 109.2716 calculate D2E/DX2 analytically ! ! A137 A(68,67,78) 109.4511 calculate D2E/DX2 analytically ! ! A138 A(71,67,78) 109.6708 calculate D2E/DX2 analytically ! ! A139 A(67,68,69) 110.1624 calculate D2E/DX2 analytically ! ! A140 A(67,68,72) 106.6801 calculate D2E/DX2 analytically ! ! A141 A(67,68,80) 111.6497 calculate D2E/DX2 analytically ! ! A142 A(69,68,72) 106.3175 calculate D2E/DX2 analytically ! ! A143 A(69,68,80) 115.9676 calculate D2E/DX2 analytically ! ! A144 A(72,68,80) 105.3926 calculate D2E/DX2 analytically ! ! A145 A(53,69,65) 107.3573 calculate D2E/DX2 analytically ! ! A146 A(53,69,68) 112.7505 calculate D2E/DX2 analytically ! ! A147 A(53,69,73) 108.8276 calculate D2E/DX2 analytically ! ! A148 A(65,69,68) 107.0816 calculate D2E/DX2 analytically ! ! A149 A(65,69,73) 110.1132 calculate D2E/DX2 analytically ! ! A150 A(68,69,73) 110.6371 calculate D2E/DX2 analytically ! ! A151 A(65,75,66) 115.4188 calculate D2E/DX2 analytically ! ! A152 A(66,76,77) 106.4475 calculate D2E/DX2 analytically ! ! A153 A(67,78,79) 106.2531 calculate D2E/DX2 analytically ! ! A154 A(68,80,81) 108.146 calculate D2E/DX2 analytically ! ! A155 A(65,82,83) 109.9114 calculate D2E/DX2 analytically ! ! A156 A(65,82,84) 125.8571 calculate D2E/DX2 analytically ! ! A157 A(83,82,84) 124.209 calculate D2E/DX2 analytically ! ! A158 A(82,83,86) 115.4944 calculate D2E/DX2 analytically ! ! A159 A(83,86,87) 110.3765 calculate D2E/DX2 analytically ! ! A160 A(83,86,88) 105.5637 calculate D2E/DX2 analytically ! ! A161 A(83,86,89) 110.4605 calculate D2E/DX2 analytically ! ! A162 A(87,86,88) 110.7559 calculate D2E/DX2 analytically ! ! A163 A(87,86,89) 109.0225 calculate D2E/DX2 analytically ! ! A164 A(88,86,89) 110.6352 calculate D2E/DX2 analytically ! ! D1 D(10,1,5,4) -0.8 calculate D2E/DX2 analytically ! ! D2 D(10,1,5,8) 178.2263 calculate D2E/DX2 analytically ! ! D3 D(16,1,5,4) 178.2402 calculate D2E/DX2 analytically ! ! D4 D(16,1,5,8) -2.7334 calculate D2E/DX2 analytically ! ! D5 D(5,1,10,2) -19.8027 calculate D2E/DX2 analytically ! ! D6 D(16,1,10,2) 161.0902 calculate D2E/DX2 analytically ! ! D7 D(5,1,16,17) 178.3217 calculate D2E/DX2 analytically ! ! D8 D(5,1,16,18) -1.6842 calculate D2E/DX2 analytically ! ! D9 D(10,1,16,17) -2.559 calculate D2E/DX2 analytically ! ! D10 D(10,1,16,18) 177.4351 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 52.8057 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,6) -65.7394 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,12) 176.3868 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) -65.0261 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,6) 176.4288 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,12) 58.555 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) 178.1968 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,6) 59.6517 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,12) -58.2221 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,1) 52.9306 calculate D2E/DX2 analytically ! ! D21 D(9,2,10,1) -66.1547 calculate D2E/DX2 analytically ! ! D22 D(11,2,10,1) 172.7982 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,27) -159.3965 calculate D2E/DX2 analytically ! ! D24 D(9,2,11,27) -35.4328 calculate D2E/DX2 analytically ! ! D25 D(10,2,11,27) 82.6781 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 44.6934 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 163.7889 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,14) -74.4294 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,5) 162.478 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,7) -78.4265 calculate D2E/DX2 analytically ! ! D31 D(6,3,4,14) 43.3552 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) -78.9668 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,7) 40.1286 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,14) 161.9103 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,13) -42.4493 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 78.5915 calculate D2E/DX2 analytically ! ! D37 D(6,3,12,13) -161.2455 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) -13.2748 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,8) 167.7119 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,1) -131.1782 calculate D2E/DX2 analytically ! ! D41 D(7,4,5,8) 49.8085 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,1) 108.4436 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,8) -70.5696 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,15) -70.2379 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,15) 168.4918 calculate D2E/DX2 analytically ! ! D46 D(7,4,14,15) 49.3036 calculate D2E/DX2 analytically ! ! D47 D(2,11,27,23) 136.8099 calculate D2E/DX2 analytically ! ! D48 D(2,11,27,26) -104.4969 calculate D2E/DX2 analytically ! ! D49 D(2,11,27,31) 17.443 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,19) -179.4639 calculate D2E/DX2 analytically ! ! D51 D(18,16,17,19) 0.5421 calculate D2E/DX2 analytically ! ! D52 D(16,17,19,20) -61.0558 calculate D2E/DX2 analytically ! ! D53 D(16,17,19,21) 59.6046 calculate D2E/DX2 analytically ! ! D54 D(16,17,19,22) 179.2163 calculate D2E/DX2 analytically ! ! D55 D(28,23,27,11) -158.1337 calculate D2E/DX2 analytically ! ! D56 D(28,23,27,26) 82.0549 calculate D2E/DX2 analytically ! ! D57 D(28,23,27,31) -38.6617 calculate D2E/DX2 analytically ! ! D58 D(33,23,27,11) 86.0926 calculate D2E/DX2 analytically ! ! D59 D(33,23,27,26) -33.7188 calculate D2E/DX2 analytically ! ! D60 D(33,23,27,31) -154.4354 calculate D2E/DX2 analytically ! ! D61 D(39,23,27,11) -41.9663 calculate D2E/DX2 analytically ! ! D62 D(39,23,27,26) -161.7777 calculate D2E/DX2 analytically ! ! D63 D(39,23,27,31) 77.5057 calculate D2E/DX2 analytically ! ! D64 D(27,23,33,24) -31.0071 calculate D2E/DX2 analytically ! ! D65 D(28,23,33,24) -148.4356 calculate D2E/DX2 analytically ! ! D66 D(39,23,33,24) 95.6218 calculate D2E/DX2 analytically ! ! D67 D(27,23,39,40) 133.7121 calculate D2E/DX2 analytically ! ! D68 D(27,23,39,41) -47.9668 calculate D2E/DX2 analytically ! ! D69 D(28,23,39,40) -109.1953 calculate D2E/DX2 analytically ! ! D70 D(28,23,39,41) 69.1258 calculate D2E/DX2 analytically ! ! D71 D(33,23,39,40) 5.9846 calculate D2E/DX2 analytically ! ! D72 D(33,23,39,41) -175.6944 calculate D2E/DX2 analytically ! ! D73 D(32,24,25,26) 88.9069 calculate D2E/DX2 analytically ! ! D74 D(32,24,25,29) -29.8416 calculate D2E/DX2 analytically ! ! D75 D(32,24,25,35) -145.389 calculate D2E/DX2 analytically ! ! D76 D(33,24,25,26) -30.4609 calculate D2E/DX2 analytically ! ! D77 D(33,24,25,29) -149.2094 calculate D2E/DX2 analytically ! ! D78 D(33,24,25,35) 95.2432 calculate D2E/DX2 analytically ! ! D79 D(34,24,25,26) -154.1869 calculate D2E/DX2 analytically ! ! D80 D(34,24,25,29) 87.0646 calculate D2E/DX2 analytically ! ! D81 D(34,24,25,35) -28.4829 calculate D2E/DX2 analytically ! ! D82 D(25,24,33,23) 65.8872 calculate D2E/DX2 analytically ! ! D83 D(32,24,33,23) -53.1039 calculate D2E/DX2 analytically ! ! D84 D(34,24,33,23) -169.4898 calculate D2E/DX2 analytically ! ! D85 D(25,24,34,46) 105.9319 calculate D2E/DX2 analytically ! ! D86 D(32,24,34,46) -135.8586 calculate D2E/DX2 analytically ! ! D87 D(33,24,34,46) -17.7438 calculate D2E/DX2 analytically ! ! D88 D(24,25,26,27) -31.2314 calculate D2E/DX2 analytically ! ! D89 D(24,25,26,30) 83.1445 calculate D2E/DX2 analytically ! ! D90 D(24,25,26,37) -160.9726 calculate D2E/DX2 analytically ! ! D91 D(29,25,26,27) 86.4658 calculate D2E/DX2 analytically ! ! D92 D(29,25,26,30) -159.1583 calculate D2E/DX2 analytically ! ! D93 D(29,25,26,37) -43.2754 calculate D2E/DX2 analytically ! ! D94 D(35,25,26,27) -157.9509 calculate D2E/DX2 analytically ! ! D95 D(35,25,26,30) -43.575 calculate D2E/DX2 analytically ! ! D96 D(35,25,26,37) 72.3079 calculate D2E/DX2 analytically ! ! D97 D(24,25,35,36) -87.7079 calculate D2E/DX2 analytically ! ! D98 D(26,25,35,36) 37.5453 calculate D2E/DX2 analytically ! ! D99 D(29,25,35,36) 155.4801 calculate D2E/DX2 analytically ! ! D100 D(25,26,27,11) -53.9757 calculate D2E/DX2 analytically ! ! D101 D(25,26,27,23) 64.5636 calculate D2E/DX2 analytically ! ! D102 D(25,26,27,31) -175.3822 calculate D2E/DX2 analytically ! ! D103 D(30,26,27,11) -169.0544 calculate D2E/DX2 analytically ! ! D104 D(30,26,27,23) -50.5151 calculate D2E/DX2 analytically ! ! D105 D(30,26,27,31) 69.5391 calculate D2E/DX2 analytically ! ! D106 D(37,26,27,11) 75.374 calculate D2E/DX2 analytically ! ! D107 D(37,26,27,23) -166.0866 calculate D2E/DX2 analytically ! ! D108 D(37,26,27,31) -46.0324 calculate D2E/DX2 analytically ! ! D109 D(25,26,37,38) 76.768 calculate D2E/DX2 analytically ! ! D110 D(27,26,37,38) -50.1989 calculate D2E/DX2 analytically ! ! D111 D(30,26,37,38) -166.2408 calculate D2E/DX2 analytically ! ! D112 D(24,34,46,42) 129.0564 calculate D2E/DX2 analytically ! ! D113 D(24,34,46,45) -110.4548 calculate D2E/DX2 analytically ! ! D114 D(24,34,46,50) 11.1332 calculate D2E/DX2 analytically ! ! D115 D(23,39,40,85) -1.1121 calculate D2E/DX2 analytically ! ! D116 D(41,39,40,85) -179.3788 calculate D2E/DX2 analytically ! ! D117 D(47,42,46,34) -158.3705 calculate D2E/DX2 analytically ! ! D118 D(47,42,46,45) 81.054 calculate D2E/DX2 analytically ! ! D119 D(47,42,46,50) -38.9428 calculate D2E/DX2 analytically ! ! D120 D(52,42,46,34) 81.766 calculate D2E/DX2 analytically ! ! D121 D(52,42,46,45) -38.8094 calculate D2E/DX2 analytically ! ! D122 D(52,42,46,50) -158.8062 calculate D2E/DX2 analytically ! ! D123 D(58,42,46,34) -41.7311 calculate D2E/DX2 analytically ! ! D124 D(58,42,46,45) -162.3065 calculate D2E/DX2 analytically ! ! D125 D(58,42,46,50) 77.6967 calculate D2E/DX2 analytically ! ! D126 D(46,42,52,43) 67.8301 calculate D2E/DX2 analytically ! ! D127 D(47,42,52,43) -50.6766 calculate D2E/DX2 analytically ! ! D128 D(58,42,52,43) -167.5042 calculate D2E/DX2 analytically ! ! D129 D(46,42,58,59) 140.4232 calculate D2E/DX2 analytically ! ! D130 D(46,42,58,60) -43.1861 calculate D2E/DX2 analytically ! ! D131 D(47,42,58,59) -102.3386 calculate D2E/DX2 analytically ! ! D132 D(47,42,58,60) 74.0521 calculate D2E/DX2 analytically ! ! D133 D(52,42,58,59) 16.5004 calculate D2E/DX2 analytically ! ! D134 D(52,42,58,60) -167.1089 calculate D2E/DX2 analytically ! ! D135 D(51,43,44,45) 82.8629 calculate D2E/DX2 analytically ! ! D136 D(51,43,44,48) -34.6366 calculate D2E/DX2 analytically ! ! D137 D(51,43,44,54) -156.9526 calculate D2E/DX2 analytically ! ! D138 D(52,43,44,45) -34.6426 calculate D2E/DX2 analytically ! ! D139 D(52,43,44,48) -152.1421 calculate D2E/DX2 analytically ! ! D140 D(52,43,44,54) 85.5419 calculate D2E/DX2 analytically ! ! D141 D(53,43,44,45) -156.8978 calculate D2E/DX2 analytically ! ! D142 D(53,43,44,48) 85.6028 calculate D2E/DX2 analytically ! ! D143 D(53,43,44,54) -36.7132 calculate D2E/DX2 analytically ! ! D144 D(44,43,52,42) -27.8949 calculate D2E/DX2 analytically ! ! D145 D(51,43,52,42) -148.8569 calculate D2E/DX2 analytically ! ! D146 D(53,43,52,42) 91.27 calculate D2E/DX2 analytically ! ! D147 D(44,43,53,69) -153.6254 calculate D2E/DX2 analytically ! ! D148 D(51,43,53,69) -33.3425 calculate D2E/DX2 analytically ! ! D149 D(52,43,53,69) 82.953 calculate D2E/DX2 analytically ! ! D150 D(43,44,45,46) 58.6686 calculate D2E/DX2 analytically ! ! D151 D(43,44,45,49) 176.7539 calculate D2E/DX2 analytically ! ! D152 D(43,44,45,56) -63.9191 calculate D2E/DX2 analytically ! ! D153 D(48,44,45,46) 175.5691 calculate D2E/DX2 analytically ! ! D154 D(48,44,45,49) -66.3456 calculate D2E/DX2 analytically ! ! D155 D(48,44,45,56) 52.9814 calculate D2E/DX2 analytically ! ! D156 D(54,44,45,46) -64.1119 calculate D2E/DX2 analytically ! ! D157 D(54,44,45,49) 53.9733 calculate D2E/DX2 analytically ! ! D158 D(54,44,45,56) 173.3004 calculate D2E/DX2 analytically ! ! D159 D(43,44,54,55) 48.6484 calculate D2E/DX2 analytically ! ! D160 D(45,44,54,55) 169.9356 calculate D2E/DX2 analytically ! ! D161 D(48,44,54,55) -71.5145 calculate D2E/DX2 analytically ! ! D162 D(44,45,46,34) -141.0711 calculate D2E/DX2 analytically ! ! D163 D(44,45,46,42) -21.6469 calculate D2E/DX2 analytically ! ! D164 D(44,45,46,50) 97.1251 calculate D2E/DX2 analytically ! ! D165 D(49,45,46,34) 101.053 calculate D2E/DX2 analytically ! ! D166 D(49,45,46,42) -139.5228 calculate D2E/DX2 analytically ! ! D167 D(49,45,46,50) -20.7507 calculate D2E/DX2 analytically ! ! D168 D(56,45,46,34) -22.6539 calculate D2E/DX2 analytically ! ! D169 D(56,45,46,42) 96.7704 calculate D2E/DX2 analytically ! ! D170 D(56,45,46,50) -144.4576 calculate D2E/DX2 analytically ! ! D171 D(44,45,56,57) 177.6499 calculate D2E/DX2 analytically ! ! D172 D(46,45,56,57) 56.4068 calculate D2E/DX2 analytically ! ! D173 D(49,45,56,57) -65.4553 calculate D2E/DX2 analytically ! ! D174 D(43,53,69,65) 157.3086 calculate D2E/DX2 analytically ! ! D175 D(43,53,69,68) -84.9952 calculate D2E/DX2 analytically ! ! D176 D(43,53,69,73) 38.1504 calculate D2E/DX2 analytically ! ! D177 D(42,58,59,61) 178.1074 calculate D2E/DX2 analytically ! ! D178 D(60,58,59,61) 1.7383 calculate D2E/DX2 analytically ! ! D179 D(58,59,61,62) 179.7104 calculate D2E/DX2 analytically ! ! D180 D(58,59,61,63) -60.5687 calculate D2E/DX2 analytically ! ! D181 D(58,59,61,64) 60.2291 calculate D2E/DX2 analytically ! ! D182 D(70,65,69,53) -146.7648 calculate D2E/DX2 analytically ! ! D183 D(70,65,69,68) 91.9087 calculate D2E/DX2 analytically ! ! D184 D(70,65,69,73) -28.4353 calculate D2E/DX2 analytically ! ! D185 D(75,65,69,53) 96.5285 calculate D2E/DX2 analytically ! ! D186 D(75,65,69,68) -24.7979 calculate D2E/DX2 analytically ! ! D187 D(75,65,69,73) -145.142 calculate D2E/DX2 analytically ! ! D188 D(82,65,69,53) -29.5685 calculate D2E/DX2 analytically ! ! D189 D(82,65,69,68) -150.8949 calculate D2E/DX2 analytically ! ! D190 D(82,65,69,73) 88.761 calculate D2E/DX2 analytically ! ! D191 D(69,65,75,66) -39.2554 calculate D2E/DX2 analytically ! ! D192 D(70,65,75,66) -157.2248 calculate D2E/DX2 analytically ! ! D193 D(82,65,75,66) 85.2947 calculate D2E/DX2 analytically ! ! D194 D(69,65,82,83) -80.8454 calculate D2E/DX2 analytically ! ! D195 D(69,65,82,84) 97.4801 calculate D2E/DX2 analytically ! ! D196 D(70,65,82,83) 36.3002 calculate D2E/DX2 analytically ! ! D197 D(70,65,82,84) -145.3743 calculate D2E/DX2 analytically ! ! D198 D(75,65,82,83) 152.4373 calculate D2E/DX2 analytically ! ! D199 D(75,65,82,84) -29.2371 calculate D2E/DX2 analytically ! ! D200 D(74,66,67,68) 98.398 calculate D2E/DX2 analytically ! ! D201 D(74,66,67,71) -22.0251 calculate D2E/DX2 analytically ! ! D202 D(74,66,67,78) -141.2186 calculate D2E/DX2 analytically ! ! D203 D(75,66,67,68) -20.7131 calculate D2E/DX2 analytically ! ! D204 D(75,66,67,71) -141.1362 calculate D2E/DX2 analytically ! ! D205 D(75,66,67,78) 99.6703 calculate D2E/DX2 analytically ! ! D206 D(76,66,67,68) -140.8431 calculate D2E/DX2 analytically ! ! D207 D(76,66,67,71) 98.7338 calculate D2E/DX2 analytically ! ! D208 D(76,66,67,78) -20.4597 calculate D2E/DX2 analytically ! ! D209 D(67,66,75,65) 64.3067 calculate D2E/DX2 analytically ! ! D210 D(74,66,75,65) -56.4475 calculate D2E/DX2 analytically ! ! D211 D(76,66,75,65) -173.2651 calculate D2E/DX2 analytically ! ! D212 D(67,66,76,77) 33.671 calculate D2E/DX2 analytically ! ! D213 D(74,66,76,77) 156.0411 calculate D2E/DX2 analytically ! ! D214 D(75,66,76,77) -87.0552 calculate D2E/DX2 analytically ! ! D215 D(66,67,68,69) -40.0731 calculate D2E/DX2 analytically ! ! D216 D(66,67,68,72) 74.9175 calculate D2E/DX2 analytically ! ! D217 D(66,67,68,80) -170.4336 calculate D2E/DX2 analytically ! ! D218 D(71,67,68,69) 80.065 calculate D2E/DX2 analytically ! ! D219 D(71,67,68,72) -164.9444 calculate D2E/DX2 analytically ! ! D220 D(71,67,68,80) -50.2955 calculate D2E/DX2 analytically ! ! D221 D(78,67,68,69) -159.8251 calculate D2E/DX2 analytically ! ! D222 D(78,67,68,72) -44.8346 calculate D2E/DX2 analytically ! ! D223 D(78,67,68,80) 69.8143 calculate D2E/DX2 analytically ! ! D224 D(66,67,78,79) -161.8356 calculate D2E/DX2 analytically ! ! D225 D(68,67,78,79) -40.3376 calculate D2E/DX2 analytically ! ! D226 D(71,67,78,79) 79.5277 calculate D2E/DX2 analytically ! ! D227 D(67,68,69,53) -53.9833 calculate D2E/DX2 analytically ! ! D228 D(67,68,69,65) 63.875 calculate D2E/DX2 analytically ! ! D229 D(67,68,69,73) -176.1155 calculate D2E/DX2 analytically ! ! D230 D(72,68,69,53) -169.2031 calculate D2E/DX2 analytically ! ! D231 D(72,68,69,65) -51.3448 calculate D2E/DX2 analytically ! ! D232 D(72,68,69,73) 68.6647 calculate D2E/DX2 analytically ! ! D233 D(80,68,69,53) 74.0397 calculate D2E/DX2 analytically ! ! D234 D(80,68,69,65) -168.1019 calculate D2E/DX2 analytically ! ! D235 D(80,68,69,73) -48.0925 calculate D2E/DX2 analytically ! ! D236 D(67,68,80,81) 66.6722 calculate D2E/DX2 analytically ! ! D237 D(69,68,80,81) -60.6145 calculate D2E/DX2 analytically ! ! D238 D(72,68,80,81) -177.8869 calculate D2E/DX2 analytically ! ! D239 D(65,82,83,86) 177.0946 calculate D2E/DX2 analytically ! ! D240 D(84,82,83,86) -1.2644 calculate D2E/DX2 analytically ! ! D241 D(82,83,86,87) 59.6895 calculate D2E/DX2 analytically ! ! D242 D(82,83,86,88) 179.4176 calculate D2E/DX2 analytically ! ! D243 D(82,83,86,89) -60.9535 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 07:35:07 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.379514 -0.197879 -0.771001 2 6 0 5.556123 0.758760 0.434840 3 6 0 5.808661 2.064988 -0.311302 4 6 0 7.341622 2.261797 -0.402210 5 6 0 8.020678 0.979672 -0.796839 6 1 0 5.365600 2.884265 0.263526 7 1 0 7.527719 3.022812 -1.174578 8 1 0 9.061621 0.992846 -1.097368 9 1 0 6.098800 0.761153 1.388889 10 8 0 6.071155 -0.337976 -0.372774 11 8 0 4.206813 0.525752 0.595766 12 8 0 5.195778 2.077853 -1.586466 13 1 0 5.342807 1.208297 -1.993715 14 8 0 7.893045 2.659748 0.854815 15 1 0 7.602640 3.569802 1.032261 16 6 0 8.036514 -1.470921 -1.198594 17 8 0 7.211776 -2.524587 -1.051608 18 8 0 9.170011 -1.537395 -1.623349 19 6 0 7.762398 -3.800536 -1.427625 20 1 0 8.035511 -3.798979 -2.485887 21 1 0 8.649136 -4.021372 -0.828491 22 1 0 6.971391 -4.523395 -1.230860 23 6 0 2.598886 0.219569 2.372350 24 6 0 1.436728 -0.254576 0.321982 25 6 0 2.307287 -1.499450 -0.041075 26 6 0 3.393417 -1.734491 1.035301 27 6 0 3.810286 -0.384505 1.636964 28 1 0 2.543217 -0.239144 3.366366 29 1 0 2.793478 -1.288360 -0.997753 30 1 0 2.920662 -2.298645 1.854157 31 1 0 4.635473 -0.517550 2.342443 32 1 0 1.909658 0.635674 -0.108474 33 8 0 1.355220 -0.098695 1.742332 34 8 0 0.155031 -0.326367 -0.238732 35 8 0 1.537067 -2.675628 -0.266385 36 1 0 1.400185 -3.132414 0.578723 37 8 0 4.460576 -2.538491 0.602944 38 1 0 5.053288 -2.012916 0.032765 39 6 0 2.799271 1.730162 2.598556 40 8 0 1.775245 2.527139 2.307866 41 8 0 3.844778 2.140277 3.052546 42 6 0 -2.068480 0.449129 0.271371 43 6 0 -3.606955 -1.012156 -0.826158 44 6 0 -3.082421 -2.046464 0.196868 45 6 0 -1.553206 -2.045880 0.199378 46 6 0 -0.998526 -0.621149 0.555793 47 1 0 -2.758613 0.460073 1.125695 48 1 0 -3.426049 -3.036889 -0.133958 49 1 0 -1.217653 -2.749206 0.978518 50 1 0 -0.750191 -0.573651 1.614344 51 1 0 -3.618155 -1.433570 -1.835144 52 8 0 -2.786579 0.144517 -0.923214 53 8 0 -4.910418 -0.682384 -0.407594 54 8 0 -3.521992 -1.769101 1.515920 55 1 0 -4.482481 -1.612115 1.472259 56 8 0 -1.167539 -2.476398 -1.081526 57 1 0 -0.190347 -2.440644 -1.095632 58 6 0 -1.472913 1.844801 0.181178 59 8 0 -2.019355 2.587078 -0.784109 60 8 0 -0.633542 2.260491 0.957123 61 6 0 -1.526643 3.940012 -0.895033 62 1 0 -2.078846 4.376158 -1.726486 63 1 0 -1.715178 4.487507 0.031060 64 1 0 -0.454141 3.932847 -1.100804 65 6 0 -7.281658 -0.491348 -0.823990 66 6 0 -6.943518 1.439571 0.589040 67 6 0 -5.864950 2.060009 -0.342317 68 6 0 -5.750031 1.277902 -1.659468 69 6 0 -5.854782 -0.225904 -1.391174 70 1 0 -7.938909 -0.730032 -1.665833 71 1 0 -4.896350 2.041292 0.176282 72 1 0 -6.626301 1.545122 -2.261570 73 1 0 -5.704906 -0.795049 -2.316677 74 1 0 -6.482948 0.792819 1.339515 75 8 0 -7.854105 0.637033 -0.200013 76 8 0 -7.674716 2.401825 1.247580 77 1 0 -7.747720 3.158738 0.637442 78 8 0 -6.233690 3.408018 -0.621437 79 1 0 -5.729337 3.670331 -1.409613 80 8 0 -4.631743 1.695187 -2.418243 81 1 0 -3.821129 1.443865 -1.930125 82 6 0 -7.241129 -1.711515 0.105557 83 8 0 -7.278452 -2.845617 -0.623306 84 8 0 -7.155517 -1.680797 1.312624 85 1 0 0.999456 2.034314 1.957399 86 6 0 -7.180336 -4.069227 0.128970 87 1 0 -8.002159 -4.142384 0.845231 88 1 0 -7.237345 -4.870696 -0.607529 89 1 0 -6.231034 -4.110078 0.670294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1242380 0.0232895 0.0213900 Leave Link 202 at Thu Mar 27 07:35:07 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7761.6354895089 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 07:35:07 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 717 717 717 722 729 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 07:35:09 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 07:35:09 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom3g-224038/Gau-122785.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 07:35:12 2014, MaxMem= 1048576000 cpu: 18.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.98178058160 DIIS: error= 4.07D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.98178058160 IErMin= 1 ErrMin= 4.07D-08 ErrMax= 4.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-12 BMatP= 3.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.88D-09 MaxDP=7.24D-07 OVMax= 1.28D-06 SCF Done: E(RB3LYP) = -2856.98178058 A.U. after 1 cycles NFock= 1 Conv=0.59D-08 -V/T= 2.0086 KE= 2.832511594178D+03 PE=-2.221608030850D+04 EE= 8.764951444229D+03 Leave Link 502 at Thu Mar 27 07:35:38 2014, MaxMem= 1048576000 cpu: 207.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 841 NBasis= 841 NAE= 196 NBE= 196 NFC= 0 NFV= 0 NROrb= 841 NOA= 196 NOB= 196 NVA= 645 NVB= 645 Leave Link 801 at Thu Mar 27 07:35:38 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1101.exe) Using compressed storage, NAtomX= 89. Will process 90 centers per pass. Leave Link 1101 at Thu Mar 27 07:35:41 2014, MaxMem= 1048576000 cpu: 23.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 27 07:35:41 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 89. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 1048575184. G2DrvN: will do 90 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Thu Mar 27 07:50:19 2014, MaxMem= 1048576000 cpu: 7009.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 1048574265 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 270 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 270 vectors produced by pass 0 Test12= 1.26D-13 1.00D-09 XBig12= 2.52D+02 4.59D+00. AX will form 72 AO Fock derivatives at one time. 267 vectors produced by pass 1 Test12= 1.26D-13 1.00D-09 XBig12= 6.29D+01 1.96D+00. 267 vectors produced by pass 2 Test12= 1.26D-13 1.00D-09 XBig12= 4.51D-01 4.44D-02. 267 vectors produced by pass 3 Test12= 1.26D-13 1.00D-09 XBig12= 2.08D-03 3.73D-03. 267 vectors produced by pass 4 Test12= 1.26D-13 1.00D-09 XBig12= 3.96D-06 1.10D-04. 232 vectors produced by pass 5 Test12= 1.26D-13 1.00D-09 XBig12= 4.60D-09 3.44D-06. 15 vectors produced by pass 6 Test12= 1.26D-13 1.00D-09 XBig12= 3.85D-12 1.18D-07. 3 vectors produced by pass 7 Test12= 1.26D-13 1.00D-09 XBig12= 3.35D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 1588 with 270 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 351.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Thu Mar 27 09:14:09 2014, MaxMem= 1048576000 cpu: 40135.5 (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 -- -19.22269 -19.21399 -19.21387 -19.20705 -19.19770 Alpha occ. eigenvalues -- -19.19468 -19.19020 -19.18756 -19.18627 -19.18426 Alpha occ. eigenvalues -- -19.17795 -19.16645 -19.16623 -19.16557 -19.16020 Alpha occ. eigenvalues -- -19.15989 -19.15431 -19.15382 -19.15345 -19.14940 Alpha occ. eigenvalues -- -19.14827 -19.14455 -19.13922 -19.13567 -10.34560 Alpha occ. eigenvalues -- -10.33764 -10.32533 -10.32387 -10.31829 -10.31019 Alpha occ. eigenvalues -- -10.30662 -10.28023 -10.28000 -10.27976 -10.27699 Alpha occ. eigenvalues -- -10.27095 -10.26632 -10.26612 -10.26402 -10.26282 Alpha occ. eigenvalues -- -10.25996 -10.25948 -10.25847 -10.25759 -10.25405 Alpha occ. eigenvalues -- -10.25388 -10.25182 -10.25038 -10.24679 -10.24170 Alpha occ. eigenvalues -- -10.21444 -1.13463 -1.13022 -1.11770 -1.11637 Alpha occ. eigenvalues -- -1.10897 -1.10203 -1.09336 -1.07031 -1.06623 Alpha occ. eigenvalues -- -1.05570 -1.04828 -1.04456 -1.04412 -1.03842 Alpha occ. eigenvalues -- -1.03651 -1.03406 -1.03355 -1.03320 -1.02861 Alpha occ. eigenvalues -- -1.02629 -1.01791 -1.01702 -1.01482 -1.00236 Alpha occ. eigenvalues -- -0.82955 -0.81978 -0.81563 -0.80581 -0.78460 Alpha occ. eigenvalues -- -0.78102 -0.77542 -0.77117 -0.74567 -0.74502 Alpha occ. eigenvalues -- -0.73243 -0.70049 -0.69517 -0.68348 -0.67629 Alpha occ. eigenvalues -- -0.67117 -0.66814 -0.64931 -0.63871 -0.62471 Alpha occ. eigenvalues -- -0.60960 -0.60581 -0.60288 -0.59631 -0.58271 Alpha occ. eigenvalues -- -0.57830 -0.57499 -0.56953 -0.56780 -0.56183 Alpha occ. eigenvalues -- -0.55909 -0.55586 -0.55372 -0.54108 -0.53720 Alpha occ. eigenvalues -- -0.53474 -0.53328 -0.53175 -0.52707 -0.52081 Alpha occ. eigenvalues -- -0.51631 -0.50841 -0.50634 -0.50425 -0.50282 Alpha occ. eigenvalues -- -0.49912 -0.49747 -0.49363 -0.49122 -0.48935 Alpha occ. eigenvalues -- -0.48485 -0.48460 -0.48214 -0.48125 -0.47590 Alpha occ. eigenvalues -- -0.47397 -0.47016 -0.46153 -0.45628 -0.45219 Alpha occ. eigenvalues -- -0.44710 -0.44225 -0.44093 -0.44046 -0.43896 Alpha occ. eigenvalues -- -0.43315 -0.43036 -0.42733 -0.42475 -0.42151 Alpha occ. eigenvalues -- -0.41679 -0.41458 -0.41117 -0.40627 -0.40514 Alpha occ. eigenvalues -- -0.40339 -0.39910 -0.39151 -0.39040 -0.38323 Alpha occ. eigenvalues -- -0.38160 -0.37745 -0.37733 -0.37499 -0.37302 Alpha occ. eigenvalues -- -0.37160 -0.37090 -0.36577 -0.36411 -0.36036 Alpha occ. eigenvalues -- -0.35254 -0.35192 -0.34972 -0.34351 -0.33554 Alpha occ. eigenvalues -- -0.33382 -0.33204 -0.32951 -0.32551 -0.32205 Alpha occ. eigenvalues -- -0.32053 -0.31803 -0.31559 -0.31433 -0.31163 Alpha occ. eigenvalues -- -0.30976 -0.30674 -0.30413 -0.29685 -0.29527 Alpha occ. eigenvalues -- -0.29323 -0.28839 -0.27984 -0.27817 -0.27555 Alpha occ. eigenvalues -- -0.27079 -0.26624 -0.26554 -0.26298 -0.25571 Alpha occ. eigenvalues -- -0.25405 Alpha virt. eigenvalues -- -0.05915 -0.01713 -0.00345 0.00262 0.03521 Alpha virt. eigenvalues -- 0.04648 0.05125 0.05741 0.05895 0.06488 Alpha virt. eigenvalues -- 0.07620 0.07687 0.07861 0.08114 0.08707 Alpha virt. eigenvalues -- 0.09348 0.09633 0.09769 0.10233 0.10451 Alpha virt. eigenvalues -- 0.10824 0.11096 0.11266 0.11571 0.11642 Alpha virt. eigenvalues -- 0.12456 0.12733 0.12847 0.13144 0.13296 Alpha virt. eigenvalues -- 0.13476 0.13624 0.14063 0.14150 0.14514 Alpha virt. eigenvalues -- 0.14553 0.15021 0.15140 0.15183 0.15422 Alpha virt. eigenvalues -- 0.15738 0.15899 0.15964 0.16176 0.16285 Alpha virt. eigenvalues -- 0.16446 0.16735 0.16829 0.17009 0.17609 Alpha virt. eigenvalues -- 0.17859 0.18576 0.18806 0.19322 0.19406 Alpha virt. eigenvalues -- 0.19687 0.20142 0.20278 0.20670 0.20989 Alpha virt. eigenvalues -- 0.21431 0.21750 0.22204 0.22315 0.22917 Alpha virt. eigenvalues -- 0.22954 0.23362 0.23778 0.24669 0.25237 Alpha virt. eigenvalues -- 0.25407 0.25647 0.25905 0.26663 0.27137 Alpha virt. eigenvalues -- 0.27459 0.28262 0.28408 0.29564 0.29863 Alpha virt. eigenvalues -- 0.30808 0.31349 0.31454 0.31772 0.32048 Alpha virt. eigenvalues -- 0.32487 0.33424 0.34533 0.35298 0.35508 Alpha virt. eigenvalues -- 0.36186 0.37082 0.38985 0.39826 0.39897 Alpha virt. eigenvalues -- 0.40258 0.40810 0.47755 0.48598 0.49127 Alpha virt. eigenvalues -- 0.49705 0.49780 0.49951 0.49999 0.50468 Alpha virt. eigenvalues -- 0.51267 0.51955 0.52198 0.52235 0.52374 Alpha virt. eigenvalues -- 0.53150 0.53407 0.53881 0.54225 0.54435 Alpha virt. eigenvalues -- 0.54710 0.55141 0.55345 0.55418 0.55550 Alpha virt. eigenvalues -- 0.55967 0.56315 0.56515 0.57050 0.57368 Alpha virt. eigenvalues -- 0.57940 0.58069 0.58305 0.58717 0.59053 Alpha virt. eigenvalues -- 0.59098 0.59227 0.59578 0.60109 0.60304 Alpha virt. eigenvalues -- 0.60636 0.61241 0.61551 0.61812 0.62767 Alpha virt. eigenvalues -- 0.62975 0.63052 0.63888 0.64379 0.64478 Alpha virt. eigenvalues -- 0.64693 0.64850 0.65039 0.66076 0.66906 Alpha virt. eigenvalues -- 0.67435 0.68006 0.68724 0.69512 0.69926 Alpha virt. eigenvalues -- 0.70033 0.70727 0.70932 0.71242 0.71351 Alpha virt. eigenvalues -- 0.71652 0.72486 0.72900 0.73212 0.73624 Alpha virt. eigenvalues -- 0.73921 0.74167 0.74318 0.74830 0.75378 Alpha virt. eigenvalues -- 0.75660 0.76054 0.77483 0.77625 0.78115 Alpha virt. eigenvalues -- 0.78314 0.79052 0.79589 0.79898 0.79961 Alpha virt. eigenvalues -- 0.80155 0.80702 0.81320 0.81609 0.82029 Alpha virt. eigenvalues -- 0.82327 0.82583 0.83151 0.83450 0.83521 Alpha virt. eigenvalues -- 0.83789 0.83996 0.84507 0.84715 0.85200 Alpha virt. eigenvalues -- 0.85328 0.85510 0.85935 0.85962 0.86695 Alpha virt. eigenvalues -- 0.86871 0.87123 0.87659 0.87751 0.88181 Alpha virt. eigenvalues -- 0.88495 0.88817 0.89517 0.89904 0.90173 Alpha virt. eigenvalues -- 0.90782 0.90881 0.90980 0.91263 0.91631 Alpha virt. eigenvalues -- 0.91949 0.92299 0.92569 0.92744 0.93474 Alpha virt. eigenvalues -- 0.94113 0.94654 0.95150 0.95377 0.95716 Alpha virt. eigenvalues -- 0.96179 0.96388 0.96595 0.97071 0.97582 Alpha virt. eigenvalues -- 0.98166 0.98723 0.98959 1.00036 1.00409 Alpha virt. eigenvalues -- 1.00529 1.01057 1.01820 1.02215 1.02727 Alpha virt. eigenvalues -- 1.03243 1.03546 1.04286 1.04730 1.05066 Alpha virt. eigenvalues -- 1.05487 1.05755 1.06323 1.07081 1.07233 Alpha virt. eigenvalues -- 1.07656 1.07963 1.08364 1.08575 1.08908 Alpha virt. eigenvalues -- 1.09727 1.09944 1.10706 1.11071 1.11156 Alpha virt. eigenvalues -- 1.12091 1.13050 1.13280 1.13868 1.14148 Alpha virt. eigenvalues -- 1.14452 1.15680 1.15993 1.16644 1.16855 Alpha virt. eigenvalues -- 1.17571 1.17737 1.18423 1.19110 1.19872 Alpha virt. eigenvalues -- 1.21257 1.21545 1.22075 1.22760 1.23187 Alpha virt. eigenvalues -- 1.24047 1.24503 1.24999 1.25715 1.26624 Alpha virt. eigenvalues -- 1.27055 1.28240 1.29683 1.29924 1.30274 Alpha virt. eigenvalues -- 1.30887 1.31383 1.32019 1.32723 1.33189 Alpha virt. eigenvalues -- 1.33876 1.34028 1.34447 1.35029 1.35744 Alpha virt. eigenvalues -- 1.36640 1.37235 1.37715 1.38670 1.38772 Alpha virt. eigenvalues -- 1.39024 1.39942 1.40503 1.40715 1.41623 Alpha virt. eigenvalues -- 1.42237 1.42737 1.43093 1.44515 1.44753 Alpha virt. eigenvalues -- 1.45297 1.47047 1.47697 1.48510 1.48955 Alpha virt. eigenvalues -- 1.49352 1.49680 1.49841 1.50167 1.51054 Alpha virt. eigenvalues -- 1.51582 1.52300 1.53113 1.53601 1.53989 Alpha virt. eigenvalues -- 1.55064 1.56029 1.56725 1.56986 1.57963 Alpha virt. eigenvalues -- 1.59206 1.59260 1.59937 1.60058 1.60665 Alpha virt. eigenvalues -- 1.61556 1.61852 1.62583 1.62740 1.63177 Alpha virt. eigenvalues -- 1.63405 1.63840 1.64449 1.65379 1.65597 Alpha virt. eigenvalues -- 1.66369 1.66817 1.67317 1.67741 1.68099 Alpha virt. eigenvalues -- 1.68681 1.69207 1.69493 1.69976 1.70933 Alpha virt. eigenvalues -- 1.71343 1.71500 1.71777 1.72258 1.72703 Alpha virt. eigenvalues -- 1.73116 1.73598 1.74284 1.74670 1.75088 Alpha virt. eigenvalues -- 1.75114 1.75478 1.76042 1.76195 1.76791 Alpha virt. eigenvalues -- 1.77220 1.77417 1.77917 1.78170 1.78604 Alpha virt. eigenvalues -- 1.79391 1.80003 1.80261 1.80282 1.81046 Alpha virt. eigenvalues -- 1.81349 1.81514 1.82088 1.82465 1.82814 Alpha virt. eigenvalues -- 1.83131 1.83647 1.83753 1.84069 1.84621 Alpha virt. eigenvalues -- 1.84906 1.85365 1.85805 1.86566 1.87378 Alpha virt. eigenvalues -- 1.87474 1.88041 1.88363 1.88980 1.89763 Alpha virt. eigenvalues -- 1.89962 1.90418 1.90776 1.91314 1.92055 Alpha virt. eigenvalues -- 1.92589 1.92895 1.93883 1.94563 1.95059 Alpha virt. eigenvalues -- 1.95527 1.96150 1.96925 1.97314 1.97661 Alpha virt. eigenvalues -- 1.98227 1.98493 1.98871 1.99308 1.99857 Alpha virt. eigenvalues -- 2.00325 2.00658 2.00822 2.01383 2.01427 Alpha virt. eigenvalues -- 2.01741 2.02144 2.02870 2.03335 2.04554 Alpha virt. eigenvalues -- 2.04862 2.05229 2.05807 2.06256 2.07105 Alpha virt. eigenvalues -- 2.07512 2.07958 2.08364 2.08819 2.08943 Alpha virt. eigenvalues -- 2.09262 2.09765 2.09826 2.10518 2.10777 Alpha virt. eigenvalues -- 2.11725 2.12328 2.12807 2.13171 2.13471 Alpha virt. eigenvalues -- 2.13717 2.14354 2.14894 2.15564 2.16025 Alpha virt. eigenvalues -- 2.16271 2.18188 2.18323 2.18883 2.19364 Alpha virt. eigenvalues -- 2.19851 2.20630 2.21522 2.21920 2.23091 Alpha virt. eigenvalues -- 2.24180 2.24556 2.25088 2.25388 2.25551 Alpha virt. eigenvalues -- 2.26395 2.26985 2.27077 2.27711 2.27987 Alpha virt. eigenvalues -- 2.28688 2.28806 2.29027 2.30000 2.30465 Alpha virt. eigenvalues -- 2.30922 2.32129 2.32451 2.33321 2.34080 Alpha virt. eigenvalues -- 2.35496 2.36502 2.37179 2.38089 2.38454 Alpha virt. eigenvalues -- 2.38843 2.39697 2.40800 2.41738 2.41873 Alpha virt. eigenvalues -- 2.42431 2.43335 2.43544 2.43988 2.44619 Alpha virt. eigenvalues -- 2.45292 2.46498 2.46916 2.47170 2.48121 Alpha virt. eigenvalues -- 2.48699 2.49572 2.50641 2.51082 2.51494 Alpha virt. eigenvalues -- 2.51924 2.52773 2.52918 2.53881 2.54549 Alpha virt. eigenvalues -- 2.55091 2.55342 2.56549 2.56930 2.57315 Alpha virt. eigenvalues -- 2.57975 2.58730 2.59703 2.60098 2.60572 Alpha virt. eigenvalues -- 2.61427 2.62832 2.63626 2.64184 2.64272 Alpha virt. eigenvalues -- 2.65462 2.65682 2.66608 2.67200 2.68668 Alpha virt. eigenvalues -- 2.69165 2.69724 2.70227 2.70289 2.71591 Alpha virt. eigenvalues -- 2.72575 2.73629 2.74243 2.75708 2.76464 Alpha virt. eigenvalues -- 2.77003 2.77885 2.79805 2.80958 2.81569 Alpha virt. eigenvalues -- 2.82056 2.82810 2.82896 2.83431 2.84197 Alpha virt. eigenvalues -- 2.85970 2.87502 2.89000 2.89136 2.90188 Alpha virt. eigenvalues -- 2.90789 2.91711 2.92719 2.93968 2.94236 Alpha virt. eigenvalues -- 2.95348 2.95662 2.96844 2.97386 2.98549 Alpha virt. eigenvalues -- 2.98699 2.99038 3.00550 3.01774 3.02610 Alpha virt. eigenvalues -- 3.02984 3.03706 3.04005 3.05162 3.06269 Alpha virt. eigenvalues -- 3.08636 3.09997 3.10787 3.12347 3.14997 Alpha virt. eigenvalues -- 3.16046 3.18913 3.20391 3.25877 3.69545 Alpha virt. eigenvalues -- 3.76939 3.81480 3.83099 3.90708 3.92154 Alpha virt. eigenvalues -- 3.93244 3.94764 3.98288 3.99449 4.00933 Alpha virt. eigenvalues -- 4.01490 4.04070 4.07713 4.09088 4.09573 Alpha virt. eigenvalues -- 4.12062 4.14391 4.18195 4.21143 4.23962 Alpha virt. eigenvalues -- 4.24769 4.25439 4.27888 4.29179 4.30604 Alpha virt. eigenvalues -- 4.31903 4.34400 4.35487 4.37262 4.37993 Alpha virt. eigenvalues -- 4.41308 4.41931 4.44815 4.46182 4.48225 Alpha virt. eigenvalues -- 4.50062 4.50762 4.53039 4.54728 4.55427 Alpha virt. eigenvalues -- 4.57459 4.60521 4.68896 4.69930 4.72051 Alpha virt. eigenvalues -- 4.75355 4.78082 4.79947 4.81062 4.88879 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.313139 2 C 0.359225 3 C 0.061775 4 C 0.057306 5 C -0.161441 6 H 0.171592 7 H 0.155364 8 H 0.186915 9 H 0.176453 10 O -0.579773 11 O -0.509793 12 O -0.621763 13 H 0.404734 14 O -0.613174 15 H 0.400351 16 C 0.590902 17 O -0.458227 18 O -0.478137 19 C -0.223020 20 H 0.176076 21 H 0.178778 22 H 0.181430 23 C 0.015637 24 C 0.362148 25 C 0.107339 26 C 0.118971 27 C 0.045957 28 H 0.190019 29 H 0.160023 30 H 0.129370 31 H 0.174953 32 H 0.166238 33 O -0.543550 34 O -0.533815 35 O -0.632925 36 H 0.406259 37 O -0.654536 38 H 0.440850 39 C 0.613887 40 O -0.590106 41 O -0.479453 42 C 0.009633 43 C 0.370143 44 C 0.056788 45 C 0.109798 46 C 0.130222 47 H 0.198938 48 H 0.145910 49 H 0.118485 50 H 0.180381 51 H 0.163967 52 O -0.523828 53 O -0.535884 54 O -0.651719 55 H 0.427526 56 O -0.659553 57 H 0.443310 58 C 0.659550 59 O -0.441459 60 O -0.505743 61 C -0.228434 62 H 0.179373 63 H 0.184046 64 H 0.185093 65 C 0.037324 66 C 0.337071 67 C 0.105721 68 C 0.093198 69 C 0.072954 70 H 0.175354 71 H 0.126241 72 H 0.157808 73 H 0.156751 74 H 0.155793 75 O -0.497583 76 O -0.610973 77 H 0.420661 78 O -0.666789 79 H 0.410437 80 O -0.675999 81 H 0.446706 82 C 0.641805 83 O -0.452986 84 O -0.485050 85 H 0.472322 86 C -0.225852 87 H 0.181099 88 H 0.170835 89 H 0.170636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.313139 2 C 0.535678 3 C 0.233367 4 C 0.212671 5 C 0.025475 10 O -0.579773 11 O -0.509793 12 O -0.217029 14 O -0.212824 16 C 0.590902 17 O -0.458227 18 O -0.478137 19 C 0.313263 23 C 0.205656 24 C 0.528386 25 C 0.267361 26 C 0.248342 27 C 0.220910 33 O -0.543550 34 O -0.533815 35 O -0.226667 37 O -0.213686 39 C 0.613887 40 O -0.117785 41 O -0.479453 42 C 0.208571 43 C 0.534110 44 C 0.202698 45 C 0.228283 46 C 0.310603 52 O -0.523828 53 O -0.535884 54 O -0.224193 56 O -0.216243 58 C 0.659550 59 O -0.441459 60 O -0.505743 61 C 0.320078 65 C 0.212678 66 C 0.492864 67 C 0.231962 68 C 0.251006 69 C 0.229705 75 O -0.497583 76 O -0.190312 78 O -0.256353 80 O -0.229293 82 C 0.641805 83 O -0.452986 84 O -0.485050 86 C 0.296718 APT charges: 1 1 C 0.363118 2 C 0.953035 3 C 0.310862 4 C 0.530909 5 C -0.180881 6 H -0.006075 7 H -0.083833 8 H 0.069358 9 H -0.028478 10 O -0.899916 11 O -0.882590 12 O -0.557460 13 H 0.253877 14 O -0.598865 15 H 0.241617 16 C 1.202313 17 O -0.863375 18 O -0.726958 19 C 0.512078 20 H -0.024084 21 H -0.021627 22 H 0.009432 23 C 0.414797 24 C 0.945646 25 C 0.329397 26 C 0.478105 27 C 0.408070 28 H -0.029092 29 H -0.023995 30 H -0.062179 31 H -0.023317 32 H -0.045370 33 O -0.817596 34 O -0.909127 35 O -0.639829 36 H 0.263473 37 O -0.706097 38 H 0.388849 39 C 1.075355 40 O -0.772952 41 O -0.762333 42 C 0.328344 43 C 0.954545 44 C 0.387800 45 C 0.428385 46 C 0.458476 47 H 0.004228 48 H -0.074252 49 H -0.102762 50 H 0.013651 51 H -0.044293 52 O -0.848231 53 O -0.921557 54 O -0.606615 55 H 0.314699 56 O -0.674751 57 H 0.415811 58 C 1.146074 59 O -0.846774 60 O -0.820291 61 C 0.470013 62 H 0.009121 63 H -0.006348 64 H -0.009314 65 C 0.378418 66 C 0.895154 67 C 0.350914 68 C 0.389812 69 C 0.443670 70 H -0.026747 71 H -0.084412 72 H -0.027003 73 H -0.048159 74 H -0.026923 75 O -0.752317 76 O -0.672509 77 H 0.328163 78 O -0.621005 79 H 0.284342 80 O -0.700431 81 H 0.387323 82 C 1.003790 83 O -0.820760 84 O -0.671732 85 H 0.494778 86 C 0.478894 87 H -0.014877 88 H -0.004140 89 H -0.024465 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.363118 2 C 0.924557 3 C 0.304787 4 C 0.447077 5 C -0.111523 10 O -0.899916 11 O -0.882590 12 O -0.303583 14 O -0.357248 16 C 1.202313 17 O -0.863375 18 O -0.726958 19 C 0.475799 23 C 0.385705 24 C 0.900277 25 C 0.305401 26 C 0.415926 27 C 0.384754 33 O -0.817596 34 O -0.909127 35 O -0.376356 37 O -0.317247 39 C 1.075355 40 O -0.278174 41 O -0.762333 42 C 0.332572 43 C 0.910252 44 C 0.313548 45 C 0.325623 46 C 0.472127 52 O -0.848231 53 O -0.921557 54 O -0.291917 56 O -0.258940 58 C 1.146074 59 O -0.846774 60 O -0.820291 61 C 0.463472 65 C 0.351671 66 C 0.868232 67 C 0.266502 68 C 0.362809 69 C 0.395512 75 O -0.752317 76 O -0.344346 78 O -0.336663 80 O -0.313109 82 C 1.003790 83 O -0.820760 84 O -0.671732 86 C 0.435413 Electronic spatial extent (au): = 47347.1733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2717 Y= -3.0397 Z= -2.8594 Tot= 4.7515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -328.1620 YY= -265.5637 ZZ= -302.9145 XY= 12.6707 XZ= 14.4504 YZ= -13.5721 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.2820 YY= 33.3163 ZZ= -4.0344 XY= 12.6707 XZ= 14.4504 YZ= -13.5721 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.2118 YYY= -16.5566 ZZZ= -36.8161 XYY= -19.0164 XXY= -159.3206 XXZ= -198.6606 XZZ= 5.2901 YZZ= -43.2931 YYZ= -54.0939 XYZ= -1.2557 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -54156.8729 YYYY= -6435.6498 ZZZZ= -2881.3130 XXXY= 1615.0023 XXXZ= 1177.1445 YYYX= 246.5454 YYYZ= -349.8384 ZZZX= -234.5471 ZZZY= -283.2353 XXYY= -7857.3150 XXZZ= -8993.3360 YYZZ= -1772.2754 XXYZ= -238.1090 YYXZ= -126.6826 ZZXY= -144.7594 N-N= 7.761635489509D+03 E-N=-2.221608036381D+04 KE= 2.832511594178D+03 Exact polarizability: 411.745 10.235 369.097 1.789 8.336 274.436 Approx polarizability: 505.039 18.835 506.997 7.498 11.170 460.259 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Mar 27 09:14:10 2014, MaxMem= 1048576000 cpu: 10.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 09:14:11 2014, MaxMem= 1048576000 cpu: 6.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 09:14:11 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 27 09:28:16 2014, MaxMem= 1048576000 cpu: 6742.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.93774089D-01-1.19590166D+00-1.12499114D+00 Polarizability= 4.11744511D+02 1.02348442D+01 3.69097132D+02 1.78946097D+00 8.33629056D+00 2.74436274D+02 Full mass-weighted force constant matrix: Low frequencies --- -5.2316 -2.6861 -2.0853 -0.0008 -0.0006 0.0011 Low frequencies --- 8.6049 9.1973 14.6151 Diagonal vibrational polarizability: 556.8937572 214.5043052 234.3292725 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 -- 8.4685 8.7389 14.6068 Red. masses -- 7.6152 7.0625 6.5565 Frc consts -- 0.0003 0.0003 0.0008 IR Inten -- 0.2882 0.0369 0.4726 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.09 0.01 0.08 -0.01 -0.02 0.00 0.03 2 6 0.00 0.00 -0.02 -0.03 0.00 0.00 0.01 0.00 0.06 3 6 0.01 -0.02 -0.04 -0.07 0.02 0.02 0.04 0.02 0.12 4 6 0.01 0.01 0.03 -0.08 0.08 0.03 0.05 -0.02 0.14 5 6 0.05 0.01 0.09 -0.03 0.11 0.01 0.02 -0.02 0.08 6 1 -0.03 -0.01 -0.08 -0.10 0.00 0.02 0.06 0.01 0.15 7 1 0.03 -0.01 0.02 -0.10 0.09 0.04 0.08 0.01 0.17 8 1 0.07 0.03 0.14 -0.03 0.15 0.02 0.02 -0.03 0.08 9 1 -0.04 0.03 0.01 -0.04 0.01 0.00 0.00 -0.06 0.06 10 8 0.06 -0.02 0.03 0.01 0.03 -0.01 -0.02 0.02 0.02 11 8 0.00 -0.03 -0.07 -0.02 -0.05 -0.01 0.00 0.03 0.05 12 8 0.07 -0.07 -0.07 -0.07 0.02 0.01 0.05 0.09 0.12 13 1 0.10 -0.08 -0.04 -0.04 0.03 0.00 0.03 0.11 0.08 14 8 -0.06 0.05 0.04 -0.10 0.08 0.04 0.05 -0.09 0.16 15 1 -0.09 0.05 0.01 -0.14 0.07 0.05 0.08 -0.09 0.19 16 6 0.12 0.00 0.15 0.06 0.11 -0.02 -0.05 0.00 -0.03 17 8 0.14 -0.01 0.13 0.09 0.08 -0.05 -0.08 0.02 -0.08 18 8 0.15 0.02 0.22 0.06 0.16 -0.01 -0.05 -0.01 -0.03 19 6 0.18 -0.01 0.19 0.14 0.11 -0.06 -0.12 0.02 -0.14 20 1 0.24 -0.02 0.20 0.15 0.14 -0.06 -0.11 0.06 -0.13 21 1 0.15 0.02 0.24 0.14 0.13 -0.06 -0.12 -0.03 -0.14 22 1 0.18 -0.02 0.16 0.17 0.08 -0.08 -0.14 0.03 -0.17 23 6 -0.01 -0.02 -0.08 0.01 -0.10 0.01 -0.05 0.01 0.00 24 6 -0.02 0.00 -0.08 -0.01 -0.08 0.01 0.00 0.02 -0.03 25 6 -0.02 0.00 -0.09 -0.02 -0.07 -0.01 0.02 0.03 -0.02 26 6 -0.03 -0.02 -0.09 0.02 -0.07 -0.04 -0.01 0.02 0.01 27 6 -0.02 -0.03 -0.07 0.00 -0.07 -0.02 -0.03 0.01 0.03 28 1 -0.02 -0.01 -0.08 0.02 -0.12 0.00 -0.07 0.00 0.00 29 1 -0.02 0.01 -0.08 -0.05 -0.08 -0.03 0.05 0.04 -0.01 30 1 -0.03 -0.02 -0.09 0.06 -0.10 -0.04 -0.04 0.01 -0.01 31 1 -0.02 -0.04 -0.07 0.01 -0.07 -0.04 -0.05 0.00 0.05 32 1 -0.02 0.00 -0.07 -0.02 -0.07 0.02 0.00 0.02 -0.01 33 8 -0.02 -0.01 -0.08 0.00 -0.10 0.01 -0.03 0.01 -0.03 34 8 -0.02 0.01 -0.07 -0.01 -0.08 0.02 0.01 0.01 -0.05 35 8 -0.03 0.01 -0.10 -0.02 -0.08 0.02 0.03 0.03 -0.06 36 1 -0.03 0.00 -0.11 -0.03 -0.05 0.04 0.02 0.00 -0.08 37 8 -0.03 -0.02 -0.09 0.03 -0.03 -0.09 0.00 0.02 0.03 38 1 0.00 0.00 -0.05 0.02 0.01 -0.07 -0.01 0.01 0.02 39 6 0.00 -0.02 -0.08 0.00 -0.10 0.03 -0.06 0.01 0.02 40 8 0.00 -0.01 -0.08 0.00 -0.10 0.05 -0.05 0.01 -0.01 41 8 0.00 -0.02 -0.09 0.00 -0.11 0.04 -0.07 0.00 0.06 42 6 -0.02 0.00 -0.05 0.00 -0.03 0.01 0.00 0.00 -0.08 43 6 -0.04 0.01 -0.03 -0.02 -0.03 0.03 -0.01 -0.02 -0.04 44 6 -0.01 0.00 -0.06 -0.04 -0.01 0.06 0.02 -0.01 -0.04 45 6 -0.01 0.00 -0.08 -0.04 -0.04 0.06 0.02 0.00 -0.07 46 6 -0.02 0.00 -0.07 -0.02 -0.04 0.03 0.00 0.01 -0.07 47 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.01 0.02 -0.08 48 1 -0.02 0.00 -0.06 -0.06 -0.01 0.08 0.02 -0.02 -0.03 49 1 0.00 -0.01 -0.10 -0.06 -0.03 0.08 0.04 0.01 -0.07 50 1 -0.01 -0.01 -0.07 -0.01 -0.02 0.03 -0.01 0.01 -0.06 51 1 -0.06 0.02 -0.04 -0.02 -0.05 0.04 -0.03 -0.03 -0.04 52 8 -0.04 0.01 -0.04 0.00 -0.04 0.01 -0.01 -0.02 -0.07 53 8 -0.03 0.01 0.01 -0.02 0.01 0.02 0.00 -0.02 -0.01 54 8 0.01 -0.02 -0.04 -0.04 0.02 0.05 0.04 -0.01 -0.04 55 1 0.01 -0.02 -0.02 -0.04 0.04 0.04 0.04 -0.01 -0.02 56 8 -0.03 0.03 -0.10 -0.04 -0.08 0.07 0.01 0.01 -0.07 57 1 -0.03 0.02 -0.11 -0.04 -0.08 0.06 0.01 0.03 -0.08 58 6 -0.02 0.00 -0.04 0.03 -0.05 -0.02 0.01 0.00 -0.12 59 8 -0.03 0.01 -0.04 0.06 -0.06 -0.04 0.02 -0.03 -0.15 60 8 -0.02 0.00 -0.05 0.04 -0.05 -0.03 0.00 0.01 -0.12 61 6 -0.03 0.01 -0.03 0.09 -0.07 -0.07 0.04 -0.04 -0.18 62 1 -0.04 0.01 -0.02 0.10 -0.08 -0.09 0.05 -0.06 -0.20 63 1 -0.02 0.00 -0.03 0.10 -0.04 -0.09 0.03 -0.01 -0.20 64 1 -0.04 0.01 -0.05 0.09 -0.10 -0.07 0.04 -0.05 -0.17 65 6 -0.04 0.02 0.08 -0.01 0.05 0.00 -0.01 -0.01 0.08 66 6 0.02 0.00 0.09 0.02 0.08 -0.05 0.06 0.01 0.04 67 6 -0.02 0.01 0.06 0.04 0.03 -0.05 0.03 -0.01 -0.01 68 6 -0.06 0.02 0.05 0.03 -0.01 -0.03 -0.03 -0.03 0.00 69 6 -0.05 0.02 0.04 0.00 0.00 0.00 -0.03 -0.03 0.02 70 1 -0.07 0.03 0.09 -0.01 0.03 0.01 -0.04 -0.02 0.11 71 1 0.00 0.00 0.03 0.04 0.02 -0.04 0.05 0.00 -0.05 72 1 -0.07 0.03 0.08 0.04 0.00 -0.04 -0.05 -0.03 0.02 73 1 -0.08 0.03 0.03 -0.01 -0.02 0.02 -0.07 -0.04 0.03 74 1 0.04 -0.02 0.06 0.00 0.09 -0.02 0.09 0.01 0.03 75 8 -0.01 0.01 0.11 0.01 0.07 -0.03 0.02 0.00 0.09 76 8 0.04 -0.01 0.13 0.03 0.11 -0.08 0.10 0.02 0.06 77 1 0.02 0.00 0.15 0.06 0.10 -0.10 0.07 0.01 0.06 78 8 -0.03 0.01 0.09 0.08 0.03 -0.09 0.02 -0.01 -0.02 79 1 -0.05 0.02 0.08 0.09 0.00 -0.09 -0.01 -0.02 -0.04 80 8 -0.08 0.03 0.02 0.04 -0.05 -0.04 -0.05 -0.05 -0.05 81 1 -0.06 0.02 0.00 0.03 -0.05 -0.03 -0.04 -0.05 -0.07 82 6 -0.02 0.00 0.06 -0.04 0.07 0.04 0.02 0.00 0.10 83 8 -0.05 0.02 0.04 -0.06 0.05 0.07 -0.02 -0.01 0.12 84 8 0.02 -0.01 0.05 -0.05 0.10 0.04 0.07 0.02 0.09 85 1 -0.01 -0.01 -0.07 0.00 -0.09 0.03 -0.04 0.01 -0.04 86 6 -0.03 0.00 0.02 -0.08 0.07 0.11 0.00 0.00 0.13 87 1 -0.01 0.00 0.05 -0.09 0.11 0.11 0.03 0.03 0.17 88 1 -0.07 0.01 0.01 -0.10 0.05 0.13 -0.05 -0.01 0.15 89 1 -0.02 -0.01 -0.01 -0.09 0.07 0.11 0.02 0.00 0.09 4 5 6 A A A Frequencies -- 17.8890 22.0487 26.0214 Red. masses -- 6.1378 6.0917 5.9845 Frc consts -- 0.0012 0.0017 0.0024 IR Inten -- 0.6194 0.2953 1.0856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.02 0.03 0.00 0.01 -0.06 0.00 -0.02 2 6 -0.03 0.02 0.00 0.01 -0.02 0.00 -0.04 0.01 0.01 3 6 -0.05 0.01 -0.03 0.02 -0.01 0.02 -0.08 0.00 -0.03 4 6 -0.06 0.02 -0.07 0.02 -0.01 0.05 -0.08 0.01 -0.09 5 6 -0.05 0.02 -0.05 0.03 0.00 0.03 -0.08 0.01 -0.07 6 1 -0.05 0.02 -0.04 0.01 -0.02 0.03 -0.07 0.00 -0.03 7 1 -0.08 0.01 -0.09 0.03 0.01 0.06 -0.12 -0.01 -0.12 8 1 -0.06 0.02 -0.07 0.03 0.00 0.04 -0.08 0.02 -0.10 9 1 -0.02 0.05 -0.01 0.00 -0.03 0.01 -0.02 0.03 0.00 10 8 -0.03 0.01 0.01 0.02 -0.01 0.00 -0.05 0.00 0.02 11 8 -0.03 0.02 0.02 0.01 -0.03 -0.01 -0.03 0.00 0.04 12 8 -0.08 -0.02 -0.02 0.04 0.01 0.02 -0.13 -0.04 -0.01 13 1 -0.08 -0.02 -0.01 0.04 0.01 0.00 -0.13 -0.05 0.01 14 8 -0.04 0.06 -0.09 0.00 -0.03 0.06 -0.04 0.07 -0.12 15 1 -0.04 0.06 -0.10 0.00 -0.04 0.08 -0.04 0.07 -0.15 16 6 -0.04 0.01 0.00 0.03 0.01 -0.01 -0.05 0.00 0.02 17 8 -0.02 0.01 0.05 0.03 0.00 -0.05 -0.02 -0.01 0.11 18 8 -0.05 0.01 -0.02 0.03 0.02 0.00 -0.07 0.00 -0.03 19 6 -0.02 0.00 0.07 0.03 0.01 -0.08 -0.01 -0.02 0.15 20 1 -0.05 -0.03 0.07 0.05 0.04 -0.07 -0.06 -0.08 0.14 21 1 0.00 0.03 0.06 0.02 0.00 -0.07 0.02 0.03 0.13 22 1 -0.01 0.00 0.11 0.03 0.01 -0.11 0.01 -0.03 0.23 23 6 -0.02 0.03 0.02 0.01 0.00 -0.01 -0.02 -0.06 0.03 24 6 0.00 -0.01 0.02 0.00 -0.02 0.01 0.01 -0.01 0.00 25 6 0.01 -0.01 0.05 -0.01 -0.03 0.02 0.02 0.00 -0.01 26 6 0.00 0.01 0.06 0.00 -0.02 0.01 0.00 -0.02 0.00 27 6 -0.01 0.03 0.03 0.01 -0.01 0.00 -0.01 -0.03 0.03 28 1 -0.02 0.04 0.03 0.01 0.01 0.00 -0.03 -0.10 0.02 29 1 0.01 -0.03 0.05 -0.03 -0.05 0.01 0.03 0.02 0.00 30 1 0.01 0.03 0.07 0.02 -0.02 0.01 -0.01 -0.03 -0.01 31 1 -0.01 0.06 0.04 0.01 -0.01 0.00 -0.01 -0.03 0.02 32 1 0.00 -0.02 0.01 0.00 -0.03 -0.01 0.02 0.00 0.03 33 8 -0.01 0.02 0.01 0.01 0.00 0.00 -0.01 -0.04 0.00 34 8 0.01 -0.03 0.01 0.00 -0.02 0.01 0.02 0.00 -0.02 35 8 0.01 -0.02 0.07 -0.03 -0.03 0.06 0.02 0.00 -0.04 36 1 0.00 0.00 0.08 -0.03 0.00 0.07 0.00 -0.01 -0.05 37 8 0.01 0.02 0.08 0.00 -0.01 -0.01 0.00 -0.02 0.01 38 1 0.00 0.01 0.06 0.00 0.00 -0.01 0.01 -0.02 0.02 39 6 -0.03 0.03 0.01 0.02 0.00 -0.02 -0.03 -0.07 0.10 40 8 -0.03 0.02 0.00 0.04 0.01 -0.04 -0.02 -0.06 0.10 41 8 -0.04 0.04 0.01 0.02 0.00 -0.02 -0.04 -0.08 0.13 42 6 0.00 -0.02 -0.02 0.01 0.05 -0.01 0.02 0.02 -0.04 43 6 0.01 -0.03 -0.02 -0.02 0.02 0.06 0.01 0.03 -0.04 44 6 0.00 -0.03 -0.01 -0.03 0.06 0.10 0.01 0.01 -0.06 45 6 0.00 -0.03 0.00 -0.03 0.03 0.09 0.01 0.01 -0.06 46 6 0.00 -0.02 0.00 -0.01 0.04 0.03 0.01 0.00 -0.04 47 1 0.00 -0.01 -0.03 0.02 0.11 0.00 0.02 0.03 -0.04 48 1 0.01 -0.03 -0.01 -0.05 0.05 0.14 0.01 0.02 -0.07 49 1 0.00 -0.02 0.01 -0.04 0.06 0.12 0.01 0.00 -0.08 50 1 -0.01 -0.02 0.00 0.00 0.08 0.03 0.00 -0.01 -0.04 51 1 0.00 -0.03 -0.02 -0.02 -0.02 0.07 -0.01 0.04 -0.05 52 8 0.01 -0.04 -0.02 -0.01 0.01 0.01 0.02 0.03 -0.04 53 8 0.01 -0.03 -0.01 -0.02 0.05 0.04 0.02 0.04 -0.02 54 8 0.00 -0.02 -0.01 -0.02 0.13 0.09 0.02 -0.01 -0.05 55 1 0.00 -0.04 -0.01 -0.03 0.10 0.09 0.03 0.02 -0.05 56 8 0.02 -0.03 0.01 -0.05 -0.03 0.11 0.01 0.03 -0.07 57 1 0.02 -0.04 0.02 -0.05 -0.03 0.09 0.01 0.03 -0.07 58 6 0.01 -0.03 -0.04 0.05 0.03 -0.09 0.05 0.01 -0.04 59 8 0.06 -0.05 -0.08 0.07 -0.01 -0.13 0.08 0.00 -0.06 60 8 -0.01 -0.01 -0.02 0.07 0.04 -0.12 0.04 0.00 -0.03 61 6 0.08 -0.06 -0.11 0.13 -0.04 -0.22 0.12 -0.01 -0.07 62 1 0.11 -0.08 -0.14 0.12 -0.07 -0.24 0.14 -0.01 -0.09 63 1 0.05 -0.03 -0.13 0.17 0.02 -0.25 0.12 0.01 -0.08 64 1 0.08 -0.08 -0.07 0.12 -0.10 -0.25 0.12 -0.04 -0.05 65 6 0.01 0.05 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.02 66 6 0.13 -0.02 0.08 -0.09 -0.04 0.03 -0.02 0.01 0.02 67 6 0.11 -0.01 0.06 -0.09 0.01 0.07 -0.03 0.02 0.02 68 6 0.05 0.03 0.03 -0.04 0.04 0.05 -0.02 0.03 0.01 69 6 0.02 0.02 0.00 -0.01 0.03 0.02 0.00 0.03 0.00 70 1 -0.01 0.13 0.00 0.01 -0.01 -0.05 0.01 -0.03 0.03 71 1 0.12 -0.04 0.02 -0.10 0.02 0.08 -0.03 0.03 0.01 72 1 0.04 0.06 0.07 -0.04 0.03 0.04 -0.03 0.03 0.01 73 1 -0.01 0.04 -0.01 0.03 0.05 0.02 0.00 0.04 -0.01 74 1 0.15 -0.06 0.03 -0.09 -0.05 0.03 -0.01 0.02 0.02 75 8 0.07 0.04 0.08 -0.05 -0.05 0.00 -0.01 -0.01 0.02 76 8 0.19 -0.03 0.15 -0.13 -0.07 0.04 -0.04 -0.01 0.01 77 1 0.17 0.00 0.19 -0.13 -0.06 0.06 -0.05 -0.01 0.01 78 8 0.12 0.01 0.11 -0.12 0.01 0.09 -0.05 0.02 0.02 79 1 0.10 0.03 0.11 -0.10 0.04 0.11 -0.05 0.04 0.03 80 8 0.04 0.02 0.01 -0.04 0.08 0.08 -0.03 0.05 0.01 81 1 0.04 -0.01 -0.02 -0.04 0.06 0.07 -0.02 0.04 0.00 82 6 -0.03 0.00 -0.06 -0.01 -0.04 -0.06 0.07 0.01 0.03 83 8 -0.12 0.04 -0.12 0.06 -0.02 -0.10 0.17 0.00 0.04 84 8 0.01 -0.07 -0.06 -0.05 -0.08 -0.05 0.05 0.02 0.03 85 1 -0.03 0.02 -0.01 0.03 0.02 -0.05 -0.01 -0.04 0.06 86 6 -0.18 -0.01 -0.19 0.07 -0.04 -0.13 0.26 0.01 0.05 87 1 -0.15 0.01 -0.16 0.04 -0.10 -0.18 0.24 -0.05 0.03 88 1 -0.26 0.04 -0.23 0.13 -0.02 -0.16 0.35 0.00 0.06 89 1 -0.16 -0.10 -0.23 0.04 -0.02 -0.09 0.25 0.10 0.08 7 8 9 A A A Frequencies -- 35.4622 38.5851 42.1673 Red. masses -- 5.6454 5.4953 6.4929 Frc consts -- 0.0042 0.0048 0.0068 IR Inten -- 0.9165 0.8655 2.7356 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.02 2 6 -0.02 -0.03 0.01 -0.01 0.00 -0.01 -0.01 0.06 -0.04 3 6 -0.03 -0.03 0.01 0.00 0.00 -0.02 0.02 0.05 -0.05 4 6 -0.04 0.00 0.04 0.00 0.00 0.01 0.03 0.01 -0.01 5 6 -0.02 0.01 0.02 0.01 0.00 0.02 0.03 -0.01 0.05 6 1 -0.06 -0.04 0.01 -0.01 0.00 -0.02 0.03 0.07 -0.07 7 1 -0.04 0.01 0.05 0.02 0.00 0.02 0.07 -0.02 -0.04 8 1 -0.02 0.03 0.01 0.01 0.00 0.03 0.05 -0.04 0.12 9 1 -0.03 -0.02 0.01 -0.02 0.01 -0.01 -0.01 0.05 -0.05 10 8 0.00 -0.03 0.02 0.00 0.00 0.00 -0.04 0.05 -0.05 11 8 -0.02 -0.05 -0.01 -0.01 0.00 -0.03 -0.02 0.08 -0.03 12 8 -0.02 -0.03 0.01 0.03 -0.01 -0.03 0.06 0.05 -0.07 13 1 0.01 -0.02 0.00 0.04 -0.01 -0.02 0.00 0.02 -0.02 14 8 -0.06 -0.02 0.05 -0.02 -0.01 0.02 0.01 0.04 -0.01 15 1 -0.09 -0.03 0.07 -0.03 -0.01 0.02 0.03 0.06 -0.06 16 6 0.02 0.02 -0.02 0.01 0.00 0.01 -0.03 -0.03 0.08 17 8 0.03 0.00 -0.06 0.00 0.00 -0.05 -0.13 0.03 -0.05 18 8 0.02 0.05 -0.02 0.02 0.00 0.04 0.02 -0.09 0.23 19 6 0.06 0.03 -0.11 0.00 0.01 -0.06 -0.17 -0.01 -0.01 20 1 0.06 0.08 -0.11 0.04 0.04 -0.05 -0.02 0.00 0.03 21 1 0.06 0.02 -0.11 -0.03 -0.02 -0.04 -0.27 -0.09 0.11 22 1 0.07 0.01 -0.14 -0.02 0.01 -0.12 -0.26 0.05 -0.14 23 6 -0.03 0.04 0.00 0.00 0.05 -0.01 0.00 -0.01 -0.03 24 6 -0.01 -0.05 0.01 -0.02 0.02 0.01 -0.02 0.01 -0.03 25 6 -0.03 -0.08 0.08 -0.03 0.01 0.02 0.02 0.04 -0.07 26 6 -0.02 -0.03 0.08 -0.03 0.02 0.02 0.02 0.04 -0.08 27 6 -0.03 0.00 0.03 -0.01 0.02 -0.01 0.00 0.04 -0.06 28 1 -0.04 0.09 0.02 0.00 0.07 0.00 0.02 -0.04 -0.04 29 1 -0.04 -0.14 0.06 -0.04 0.00 0.02 0.01 0.09 -0.07 30 1 0.00 -0.01 0.11 -0.02 0.03 0.03 0.02 0.03 -0.08 31 1 -0.03 0.03 0.04 -0.01 0.03 -0.01 0.01 0.04 -0.07 32 1 0.01 -0.08 -0.03 -0.02 0.01 -0.01 -0.06 0.03 -0.02 33 8 -0.03 0.02 0.00 -0.01 0.04 0.01 0.00 -0.02 -0.03 34 8 -0.01 -0.04 -0.01 -0.03 0.04 0.02 -0.03 -0.04 -0.01 35 8 -0.04 -0.08 0.16 -0.04 0.01 0.04 0.05 0.03 -0.11 36 1 -0.10 0.01 0.20 -0.04 0.03 0.04 0.13 -0.04 -0.14 37 8 -0.01 -0.02 0.10 -0.03 0.01 0.02 0.02 0.05 -0.08 38 1 -0.02 -0.02 0.08 -0.03 0.01 0.01 0.02 0.05 -0.09 39 6 -0.02 0.05 -0.08 0.01 0.06 -0.05 -0.04 -0.01 0.01 40 8 -0.01 0.04 -0.12 -0.01 0.05 -0.01 -0.05 -0.02 0.04 41 8 -0.01 0.07 -0.11 0.03 0.07 -0.11 -0.04 0.00 0.03 42 6 -0.01 -0.04 -0.04 -0.03 -0.02 0.05 -0.01 -0.04 0.02 43 6 -0.01 -0.02 -0.05 -0.01 0.01 -0.02 -0.01 -0.06 0.04 44 6 -0.02 -0.03 -0.05 0.00 -0.03 -0.07 -0.01 -0.04 0.05 45 6 -0.02 -0.04 -0.02 0.00 -0.02 -0.06 -0.01 -0.04 0.06 46 6 -0.02 -0.04 -0.02 -0.02 -0.03 0.01 -0.01 -0.03 0.02 47 1 -0.03 -0.05 -0.05 -0.02 -0.05 0.05 -0.01 -0.03 0.02 48 1 -0.02 -0.03 -0.06 0.01 -0.02 -0.11 -0.01 -0.05 0.07 49 1 -0.04 -0.03 -0.01 0.00 -0.05 -0.09 -0.01 -0.02 0.07 50 1 -0.03 -0.03 -0.02 -0.02 -0.07 0.01 0.01 -0.01 0.02 51 1 -0.03 -0.02 -0.05 0.00 0.05 -0.04 -0.01 -0.07 0.04 52 8 0.02 -0.04 -0.06 -0.03 0.02 0.04 0.00 -0.06 0.02 53 8 0.01 0.02 -0.03 -0.02 -0.03 -0.01 -0.01 -0.04 0.02 54 8 -0.04 -0.04 -0.05 -0.01 -0.10 -0.05 -0.02 -0.02 0.05 55 1 -0.03 -0.01 -0.06 0.00 -0.07 -0.05 -0.01 0.00 0.04 56 8 0.00 -0.05 -0.01 0.01 0.04 -0.08 -0.01 -0.07 0.07 57 1 0.00 -0.09 0.02 0.01 0.01 -0.06 -0.01 -0.02 0.04 58 6 -0.04 -0.03 -0.02 0.00 -0.03 0.10 -0.02 -0.04 0.00 59 8 -0.08 -0.01 0.02 0.21 -0.06 -0.03 -0.03 -0.06 -0.01 60 8 -0.03 -0.02 -0.03 -0.12 -0.03 0.23 -0.01 -0.03 -0.02 61 6 -0.14 0.01 0.05 0.31 -0.09 -0.02 -0.04 -0.05 -0.03 62 1 -0.17 0.02 0.08 0.51 -0.12 -0.17 -0.06 -0.07 -0.03 63 1 -0.14 -0.03 0.08 0.15 -0.02 -0.10 -0.03 -0.04 -0.04 64 1 -0.14 0.06 0.03 0.35 -0.17 0.21 -0.04 -0.05 -0.05 65 6 0.01 0.04 0.01 -0.02 -0.01 0.00 0.00 0.03 -0.02 66 6 0.03 0.02 0.02 -0.04 0.00 -0.01 0.00 0.01 0.01 67 6 0.04 0.02 0.03 -0.01 -0.01 0.01 0.07 -0.03 0.06 68 6 0.01 0.04 0.01 -0.01 -0.01 0.01 0.05 0.01 0.04 69 6 0.00 0.04 -0.01 -0.02 -0.01 0.00 0.02 0.00 0.01 70 1 -0.01 0.04 0.03 -0.02 -0.02 0.00 0.02 0.03 -0.03 71 1 0.04 -0.01 0.02 -0.02 -0.04 0.03 0.05 -0.11 0.09 72 1 0.01 0.06 0.03 0.00 0.00 0.00 0.06 0.04 0.05 73 1 -0.02 0.05 -0.02 -0.02 0.00 -0.01 0.03 0.01 0.01 74 1 0.03 0.01 0.02 -0.06 0.00 0.01 -0.07 0.00 0.04 75 8 0.02 0.04 0.02 -0.03 0.00 -0.02 0.01 0.04 -0.04 76 8 0.05 0.03 0.04 -0.05 0.01 -0.03 -0.01 0.04 -0.04 77 1 0.06 0.04 0.05 -0.02 0.01 -0.03 0.08 0.05 -0.04 78 8 0.06 0.03 0.05 0.02 -0.01 0.02 0.18 0.01 0.09 79 1 0.05 0.03 0.05 0.03 -0.01 0.02 0.18 -0.03 0.08 80 8 0.01 0.04 0.01 0.00 -0.01 0.02 0.06 0.01 0.05 81 1 0.01 0.02 -0.01 0.00 -0.01 0.02 0.06 -0.02 0.04 82 6 0.05 0.04 0.01 -0.02 0.01 0.01 -0.02 0.03 -0.02 83 8 0.17 0.04 0.00 0.01 0.00 0.03 0.12 0.03 -0.03 84 8 -0.01 0.04 0.01 -0.04 0.02 0.01 -0.15 0.03 -0.01 85 1 -0.02 0.03 -0.09 -0.04 0.03 0.06 -0.04 -0.02 0.02 86 6 0.26 0.05 -0.01 0.03 0.01 0.04 0.14 0.03 -0.03 87 1 0.23 -0.05 -0.05 0.01 0.00 0.03 0.06 -0.05 -0.13 88 1 0.38 0.05 -0.02 0.06 0.00 0.05 0.29 0.03 -0.04 89 1 0.24 0.14 0.04 0.02 0.04 0.06 0.08 0.11 0.08 10 11 12 A A A Frequencies -- 44.8660 47.4262 58.3009 Red. masses -- 6.2693 5.8987 6.3387 Frc consts -- 0.0074 0.0078 0.0127 IR Inten -- 2.9427 2.3633 3.7574 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.01 -0.01 0.04 -0.02 0.03 -0.05 2 6 -0.02 0.00 -0.02 0.00 0.00 0.01 -0.01 0.04 -0.08 3 6 -0.03 -0.02 -0.05 -0.03 -0.02 -0.04 0.04 0.07 -0.01 4 6 -0.03 0.00 -0.03 -0.04 0.01 -0.05 0.05 0.02 0.04 5 6 -0.01 -0.01 0.04 -0.01 0.00 0.01 0.03 0.01 0.02 6 1 -0.05 0.00 -0.08 -0.04 -0.01 -0.07 0.06 0.06 0.03 7 1 -0.03 -0.04 -0.07 -0.06 -0.03 -0.10 0.09 0.04 0.06 8 1 0.00 -0.01 0.07 -0.01 0.01 0.02 0.05 -0.01 0.10 9 1 -0.02 0.03 -0.02 0.01 0.04 0.01 0.00 -0.02 -0.08 10 8 -0.01 -0.01 0.00 0.00 -0.01 0.04 -0.05 0.08 -0.14 11 8 -0.02 -0.01 -0.01 0.00 -0.01 0.03 -0.01 0.05 -0.06 12 8 -0.02 -0.07 -0.06 -0.04 -0.09 -0.04 0.07 0.16 -0.02 13 1 -0.04 -0.10 -0.01 -0.06 -0.12 0.02 0.00 0.16 -0.04 14 8 -0.06 0.07 -0.04 -0.04 0.09 -0.08 0.03 -0.04 0.06 15 1 -0.09 0.07 -0.09 -0.06 0.09 -0.13 0.06 -0.03 0.08 16 6 0.01 -0.01 0.06 0.02 -0.01 0.05 -0.04 0.00 0.00 17 8 -0.06 0.01 -0.15 -0.04 0.01 -0.13 -0.07 0.03 0.04 18 8 0.07 -0.04 0.23 0.06 -0.02 0.18 -0.03 -0.05 0.04 19 6 -0.07 0.02 -0.17 -0.05 0.02 -0.17 -0.10 -0.01 0.16 20 1 0.11 0.11 -0.13 0.10 0.11 -0.13 -0.07 -0.11 0.17 21 1 -0.19 -0.09 -0.04 -0.14 -0.07 -0.06 -0.12 0.02 0.20 22 1 -0.15 0.04 -0.38 -0.11 0.04 -0.35 -0.12 0.03 0.20 23 6 0.01 -0.02 0.02 0.00 0.00 0.03 0.02 -0.01 -0.04 24 6 -0.01 0.00 0.02 0.04 -0.02 0.01 0.00 -0.07 -0.01 25 6 -0.02 -0.01 0.02 0.03 -0.03 0.05 -0.01 -0.08 0.02 26 6 -0.01 -0.01 0.00 0.02 -0.01 0.06 0.06 0.01 -0.03 27 6 0.00 -0.01 0.00 0.01 0.00 0.04 0.02 0.03 -0.06 28 1 0.02 -0.03 0.01 -0.01 0.00 0.02 0.05 -0.02 -0.04 29 1 -0.04 -0.02 0.01 0.04 -0.06 0.04 -0.08 -0.15 -0.03 30 1 0.00 -0.02 0.00 0.02 0.00 0.06 0.13 0.00 0.01 31 1 0.01 -0.01 -0.01 0.01 0.02 0.05 0.04 0.07 -0.07 32 1 0.00 0.00 0.03 0.05 -0.03 0.00 0.00 -0.08 -0.04 33 8 0.00 -0.01 0.03 0.01 0.01 0.00 0.01 -0.03 -0.02 34 8 -0.01 0.02 0.03 0.05 -0.01 -0.02 0.00 -0.09 -0.01 35 8 -0.04 0.00 0.04 0.03 -0.03 0.07 -0.01 -0.11 0.17 36 1 -0.05 0.02 0.05 -0.02 0.01 0.09 -0.07 0.04 0.24 37 8 -0.01 -0.01 -0.02 0.03 -0.01 0.08 0.08 0.05 -0.06 38 1 -0.02 -0.01 -0.03 0.02 -0.02 0.06 0.04 0.07 -0.09 39 6 0.01 -0.02 0.03 0.00 0.00 0.03 -0.01 -0.01 -0.02 40 8 0.01 -0.02 0.05 0.01 0.00 0.00 -0.02 -0.02 0.01 41 8 0.02 -0.03 0.03 -0.01 0.00 0.05 -0.01 0.01 -0.03 42 6 0.00 0.04 0.02 0.04 -0.01 -0.04 0.01 -0.04 -0.02 43 6 0.00 0.04 0.01 0.03 0.00 -0.04 0.00 0.01 -0.04 44 6 -0.01 0.04 0.02 0.04 -0.01 -0.06 -0.04 -0.01 -0.03 45 6 -0.01 0.03 0.03 0.04 -0.01 -0.06 -0.04 -0.05 0.01 46 6 -0.01 0.03 0.03 0.03 -0.01 -0.04 -0.01 -0.06 0.00 47 1 -0.01 0.04 0.01 0.04 -0.01 -0.04 -0.01 -0.05 -0.04 48 1 -0.02 0.04 0.03 0.04 0.00 -0.07 -0.05 0.00 -0.05 49 1 -0.02 0.04 0.04 0.03 -0.01 -0.06 -0.09 -0.04 0.04 50 1 -0.01 0.04 0.03 0.02 -0.02 -0.03 -0.01 -0.05 0.00 51 1 0.01 0.03 0.01 0.01 0.01 -0.05 -0.02 0.00 -0.04 52 8 0.00 0.04 0.01 0.04 0.00 -0.04 0.04 -0.03 -0.05 53 8 0.00 0.04 0.00 0.03 0.01 -0.02 0.02 0.06 -0.04 54 8 -0.02 0.06 0.02 0.04 -0.02 -0.05 -0.06 -0.02 -0.04 55 1 -0.02 0.03 0.02 0.04 -0.02 -0.05 -0.06 -0.01 -0.06 56 8 -0.02 0.03 0.03 0.05 0.01 -0.06 0.00 -0.10 0.04 57 1 -0.02 0.01 0.04 0.05 -0.01 -0.04 0.00 -0.13 0.08 58 6 0.01 0.03 0.03 0.03 0.00 -0.04 0.02 -0.05 0.01 59 8 0.02 0.04 0.03 -0.01 0.01 -0.01 0.03 -0.02 0.03 60 8 0.01 0.02 0.03 0.05 0.00 -0.07 0.02 -0.07 0.02 61 6 0.04 0.04 0.04 -0.04 0.02 0.00 0.04 -0.02 0.07 62 1 0.06 0.05 0.03 -0.09 0.03 0.04 0.04 0.01 0.09 63 1 0.04 0.04 0.04 0.00 -0.01 0.02 0.04 -0.05 0.09 64 1 0.04 0.02 0.05 -0.05 0.04 -0.06 0.04 -0.02 0.07 65 6 0.00 -0.01 0.03 0.02 -0.02 -0.02 0.01 0.01 0.00 66 6 0.12 -0.01 0.00 -0.10 0.00 0.00 -0.01 0.01 0.00 67 6 -0.01 0.04 -0.11 -0.03 -0.01 0.07 -0.06 0.06 -0.02 68 6 -0.02 -0.03 -0.08 0.00 0.04 0.05 -0.02 0.05 -0.01 69 6 -0.01 -0.02 -0.01 0.02 0.02 0.00 0.00 0.05 -0.02 70 1 -0.03 0.02 0.05 0.05 -0.05 -0.03 0.01 0.00 0.01 71 1 0.03 0.16 -0.18 -0.06 -0.07 0.12 -0.05 0.12 -0.02 72 1 -0.02 -0.05 -0.08 0.00 0.04 0.05 -0.01 0.04 -0.03 73 1 -0.03 -0.06 0.01 0.04 0.06 -0.03 0.00 0.06 -0.03 74 1 0.23 -0.01 -0.07 -0.16 0.01 0.05 0.03 0.02 -0.02 75 8 0.05 -0.01 0.08 -0.04 -0.03 -0.06 -0.01 -0.01 0.01 76 8 0.18 -0.04 0.11 -0.17 0.00 -0.08 -0.03 -0.02 0.04 77 1 0.04 -0.05 0.12 -0.10 0.00 -0.09 -0.09 -0.02 0.04 78 8 -0.16 -0.01 -0.15 0.04 0.01 0.10 -0.14 0.03 -0.03 79 1 -0.19 0.03 -0.15 0.05 0.00 0.11 -0.13 0.08 0.00 80 8 -0.02 -0.07 -0.11 0.00 0.09 0.08 -0.01 0.06 0.01 81 1 -0.02 -0.03 -0.08 0.00 0.06 0.06 -0.01 0.05 0.01 82 6 0.04 -0.03 0.00 0.03 0.00 0.01 0.07 0.01 0.00 83 8 0.03 -0.01 -0.03 -0.11 -0.02 0.05 -0.05 0.01 0.02 84 8 0.07 -0.06 0.00 0.13 0.03 0.00 0.21 0.02 -0.01 85 1 0.01 -0.01 0.05 0.02 0.01 -0.02 -0.02 -0.03 0.00 86 6 0.07 -0.03 -0.06 -0.16 0.00 0.09 -0.02 0.01 0.02 87 1 0.10 -0.06 -0.04 -0.10 0.11 0.17 0.08 0.07 0.14 88 1 0.06 -0.01 -0.09 -0.31 -0.02 0.12 -0.17 0.01 0.04 89 1 0.09 -0.03 -0.10 -0.11 -0.07 0.00 0.06 -0.03 -0.11 13 14 15 A A A Frequencies -- 69.4921 72.1378 77.7009 Red. masses -- 6.3279 6.4022 7.9011 Frc consts -- 0.0180 0.0196 0.0281 IR Inten -- 0.9010 0.6574 0.5404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 -0.04 0.01 -0.06 0.06 -0.03 -0.01 2 6 -0.03 -0.01 0.00 -0.04 -0.02 -0.06 0.05 0.02 -0.03 3 6 -0.04 -0.02 -0.02 -0.03 0.02 0.01 0.08 -0.02 -0.08 4 6 -0.04 -0.01 0.03 -0.03 0.00 0.03 0.09 -0.03 -0.04 5 6 -0.03 -0.01 0.02 -0.03 0.00 0.01 0.07 -0.04 -0.02 6 1 -0.06 -0.02 -0.04 -0.02 -0.01 0.06 0.06 0.01 -0.14 7 1 -0.01 0.00 0.05 0.00 0.02 0.06 0.11 -0.04 -0.04 8 1 -0.03 0.00 0.02 -0.01 0.00 0.08 0.07 -0.06 -0.04 9 1 -0.05 0.00 0.00 -0.01 -0.08 -0.08 0.04 0.04 -0.03 10 8 -0.02 -0.02 0.02 -0.07 0.02 -0.14 0.06 -0.02 0.01 11 8 -0.03 -0.02 -0.02 -0.03 -0.03 -0.04 0.04 0.05 -0.03 12 8 0.00 -0.05 -0.03 -0.03 0.10 0.01 0.14 -0.07 -0.11 13 1 0.04 -0.04 -0.03 -0.06 0.11 -0.03 0.16 -0.09 -0.07 14 8 -0.08 -0.04 0.05 -0.04 -0.05 0.05 0.07 -0.03 -0.03 15 1 -0.10 -0.04 0.07 -0.03 -0.06 0.09 0.09 -0.02 -0.04 16 6 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.06 -0.02 -0.03 17 8 0.01 -0.01 0.02 -0.03 0.01 -0.03 0.09 -0.04 -0.02 18 8 -0.02 0.02 -0.03 0.01 -0.01 0.07 0.05 0.01 -0.08 19 6 0.02 0.00 -0.02 0.00 -0.01 0.10 0.11 -0.02 -0.07 20 1 -0.02 0.01 -0.02 0.09 -0.07 0.12 0.06 0.01 -0.08 21 1 0.04 0.01 -0.05 -0.06 0.02 0.19 0.15 -0.01 -0.12 22 1 0.04 -0.02 0.00 -0.02 0.00 0.07 0.15 -0.05 -0.04 23 6 -0.02 -0.01 -0.01 0.02 -0.03 0.00 0.01 0.01 0.01 24 6 -0.04 0.03 0.01 0.01 0.00 0.01 -0.01 0.01 0.03 25 6 -0.03 0.05 -0.05 -0.08 -0.06 0.05 -0.03 0.00 0.04 26 6 -0.06 0.00 -0.03 -0.01 -0.03 -0.01 0.03 0.04 0.00 27 6 -0.03 -0.02 -0.02 0.00 -0.03 -0.03 0.02 0.06 -0.02 28 1 -0.01 0.01 0.00 0.03 -0.05 0.00 0.05 -0.05 -0.02 29 1 0.00 0.11 -0.02 -0.15 -0.17 -0.01 -0.10 -0.07 0.00 30 1 -0.08 0.00 -0.05 0.06 -0.05 0.01 0.08 0.04 0.02 31 1 -0.03 -0.03 -0.02 0.02 -0.03 -0.05 0.02 0.06 -0.02 32 1 -0.06 0.05 0.03 0.07 -0.04 0.00 0.00 0.00 0.03 33 8 -0.03 -0.02 0.01 0.01 0.03 0.01 0.00 -0.01 0.03 34 8 -0.05 0.02 0.02 0.01 0.10 0.00 -0.01 0.03 0.02 35 8 -0.01 0.06 -0.13 -0.15 -0.05 0.20 -0.05 -0.02 0.17 36 1 0.07 -0.06 -0.18 -0.29 0.15 0.29 -0.11 0.11 0.23 37 8 -0.07 -0.02 -0.03 -0.01 0.00 -0.08 0.03 0.06 -0.04 38 1 -0.05 -0.03 -0.01 -0.04 0.02 -0.10 0.02 0.07 -0.03 39 6 -0.02 0.00 -0.03 0.06 -0.04 0.02 -0.09 0.00 0.13 40 8 -0.04 -0.01 0.01 0.10 0.00 0.00 -0.23 -0.08 0.40 41 8 -0.01 0.01 -0.08 0.07 -0.07 0.05 -0.08 0.06 0.05 42 6 -0.03 0.03 0.00 0.00 0.07 0.00 -0.04 0.01 -0.03 43 6 0.02 -0.01 0.00 0.01 0.03 0.00 -0.02 0.00 -0.03 44 6 -0.02 0.03 0.07 0.03 0.04 -0.01 -0.02 0.00 -0.02 45 6 -0.03 0.02 0.10 0.03 0.07 -0.04 -0.01 0.02 -0.01 46 6 -0.03 0.04 0.05 0.01 0.07 -0.02 -0.03 0.03 0.00 47 1 -0.06 0.03 -0.02 0.02 0.07 0.02 -0.05 0.01 -0.04 48 1 -0.02 0.02 0.10 0.03 0.04 0.01 0.00 0.00 -0.03 49 1 -0.04 0.06 0.14 0.06 0.05 -0.08 -0.02 0.02 0.00 50 1 -0.03 0.08 0.04 -0.01 0.05 -0.01 -0.05 0.03 0.00 51 1 0.06 -0.05 0.02 0.04 0.04 -0.01 -0.02 -0.01 -0.03 52 8 0.02 0.00 -0.02 -0.04 0.07 0.02 -0.02 0.00 -0.04 53 8 0.02 0.01 -0.05 -0.01 -0.05 -0.02 -0.02 -0.01 -0.03 54 8 -0.06 0.10 0.04 0.05 0.05 0.00 -0.03 0.00 -0.03 55 1 -0.07 0.03 0.02 0.05 0.03 0.02 -0.03 0.00 -0.04 56 8 -0.02 -0.03 0.12 -0.01 0.12 -0.07 0.01 0.02 0.00 57 1 -0.02 0.02 0.09 0.00 0.01 -0.04 0.01 -0.03 0.04 58 6 -0.04 0.03 0.02 0.00 0.07 -0.02 -0.06 0.02 -0.03 59 8 0.01 0.02 -0.02 -0.01 0.07 -0.01 -0.04 -0.01 -0.06 60 8 -0.08 0.04 0.06 0.02 0.07 -0.03 -0.09 0.04 -0.01 61 6 0.02 0.02 0.00 0.00 0.07 -0.02 -0.07 0.00 -0.07 62 1 0.10 -0.01 -0.07 0.00 0.06 -0.02 -0.04 -0.03 -0.11 63 1 -0.08 0.04 -0.04 0.00 0.07 -0.03 -0.14 0.02 -0.09 64 1 0.04 0.02 0.11 0.00 0.06 -0.03 -0.06 0.03 -0.01 65 6 0.04 -0.03 -0.02 -0.01 -0.05 0.00 -0.02 0.00 0.00 66 6 0.01 -0.01 0.00 0.01 -0.04 0.00 -0.01 -0.01 0.01 67 6 0.06 -0.04 0.03 0.07 -0.10 0.02 0.00 -0.02 0.01 68 6 0.02 0.01 -0.01 -0.01 -0.06 -0.01 -0.03 0.00 -0.01 69 6 0.03 0.00 -0.04 -0.01 -0.06 -0.02 -0.03 0.00 -0.02 70 1 0.02 -0.06 0.01 -0.02 -0.05 0.01 -0.03 0.00 0.01 71 1 0.06 -0.13 0.03 0.07 -0.22 0.02 0.01 -0.05 0.00 72 1 0.01 0.04 0.02 -0.03 -0.03 0.04 -0.04 0.01 0.01 73 1 0.03 0.02 -0.05 -0.02 -0.06 -0.01 -0.04 0.00 -0.02 74 1 -0.03 0.01 0.04 -0.04 -0.03 0.04 -0.01 -0.01 0.01 75 8 0.03 -0.04 -0.01 0.01 -0.03 -0.01 -0.01 0.00 0.00 76 8 -0.02 0.01 -0.07 0.02 0.01 -0.06 0.00 0.00 0.00 77 1 0.06 0.01 -0.08 0.11 0.01 -0.07 0.02 0.01 0.01 78 8 0.16 0.00 0.08 0.22 -0.05 0.08 0.04 0.00 0.03 79 1 0.16 -0.03 0.07 0.19 -0.11 0.04 0.03 -0.01 0.02 80 8 0.01 0.03 -0.01 -0.03 -0.05 -0.04 -0.04 0.00 -0.02 81 1 0.01 0.00 -0.03 -0.02 -0.03 -0.05 -0.03 0.00 -0.04 82 6 0.14 -0.02 -0.01 -0.01 -0.04 0.01 -0.01 0.00 0.00 83 8 -0.04 -0.03 0.01 0.01 -0.05 0.01 -0.01 0.00 0.00 84 8 0.37 -0.02 -0.03 -0.03 -0.04 0.01 -0.01 0.00 0.00 85 1 -0.05 -0.01 0.04 0.09 0.01 -0.01 -0.17 -0.11 0.31 86 6 0.08 -0.03 0.00 0.02 -0.04 0.01 0.02 0.00 0.01 87 1 0.28 0.05 0.24 0.00 -0.05 0.00 0.02 -0.01 0.01 88 1 -0.20 -0.03 0.03 0.04 -0.05 0.01 0.02 0.00 0.01 89 1 0.23 -0.09 -0.27 0.01 -0.03 0.03 0.02 0.02 0.00 16 17 18 A A A Frequencies -- 80.9760 86.1145 92.1000 Red. masses -- 5.5042 5.9877 5.1735 Frc consts -- 0.0213 0.0262 0.0259 IR Inten -- 0.4494 0.6045 1.2180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.09 0.09 0.02 0.10 0.00 0.00 -0.01 2 6 0.05 -0.06 0.02 0.07 0.05 0.10 0.00 0.00 -0.01 3 6 0.03 0.00 0.13 0.07 0.02 0.05 0.01 0.00 -0.01 4 6 0.02 -0.02 -0.07 0.06 0.04 -0.04 0.01 -0.01 0.00 5 6 -0.01 -0.03 -0.09 0.07 0.03 0.00 0.00 -0.01 -0.01 6 1 0.13 -0.04 0.27 0.08 0.04 0.03 0.01 0.00 -0.01 7 1 -0.08 -0.04 -0.11 -0.01 -0.03 -0.13 0.02 0.00 0.00 8 1 -0.01 -0.03 -0.07 0.05 0.03 -0.08 0.00 -0.01 0.00 9 1 0.09 -0.16 0.00 0.01 0.11 0.14 0.01 0.00 -0.01 10 8 -0.02 -0.01 -0.09 0.12 0.02 0.19 -0.01 0.00 -0.02 11 8 0.04 -0.02 0.05 0.06 0.01 0.03 0.00 0.02 0.00 12 8 -0.14 0.15 0.21 0.02 -0.04 0.07 0.02 0.00 -0.01 13 1 -0.24 0.18 0.11 0.00 -0.06 0.10 0.01 0.00 -0.01 14 8 0.20 0.02 -0.15 0.14 0.17 -0.12 0.01 -0.02 0.00 15 1 0.26 0.03 -0.16 0.15 0.19 -0.20 0.02 -0.01 0.00 16 6 0.04 -0.02 -0.01 0.02 0.01 0.04 0.01 0.00 -0.01 17 8 0.04 -0.04 -0.10 -0.02 0.04 0.09 0.02 -0.01 -0.01 18 8 0.10 -0.01 0.14 -0.03 -0.04 -0.08 0.01 0.01 0.00 19 6 0.15 -0.03 0.03 -0.17 0.03 -0.05 0.04 0.00 -0.01 20 1 0.39 -0.04 0.09 -0.37 0.05 -0.11 0.07 0.00 0.00 21 1 0.02 -0.01 0.23 -0.07 -0.05 -0.23 0.03 0.01 0.01 22 1 0.12 -0.04 -0.14 -0.18 0.07 0.07 0.05 -0.01 -0.03 23 6 0.00 -0.01 0.02 0.02 -0.04 -0.01 -0.01 0.02 -0.01 24 6 -0.01 0.00 0.03 -0.02 -0.03 0.01 0.00 0.01 -0.02 25 6 0.00 0.02 0.00 -0.05 -0.03 0.00 0.01 0.00 0.01 26 6 -0.01 -0.01 0.01 0.02 -0.01 -0.06 0.00 0.02 0.02 27 6 0.00 -0.02 0.03 0.02 -0.03 -0.02 -0.01 0.03 0.00 28 1 0.00 0.02 0.03 0.03 -0.03 0.00 -0.03 0.01 -0.02 29 1 0.00 0.05 0.01 -0.11 -0.08 -0.04 0.02 -0.01 0.01 30 1 -0.02 -0.02 -0.01 0.07 -0.04 -0.05 -0.01 0.03 0.02 31 1 -0.01 -0.05 0.05 0.01 -0.06 -0.01 -0.01 0.04 0.01 32 1 -0.02 0.02 0.06 0.00 -0.03 0.02 -0.01 0.00 -0.05 33 8 -0.01 -0.04 0.04 0.00 -0.05 0.02 -0.01 0.04 -0.03 34 8 -0.02 0.01 0.03 -0.02 0.00 0.02 0.00 -0.02 -0.02 35 8 0.01 0.02 -0.04 -0.07 -0.04 0.10 0.01 0.00 0.01 36 1 0.02 -0.02 -0.05 -0.12 0.07 0.15 0.00 0.01 0.01 37 8 -0.01 0.00 -0.01 0.01 0.02 -0.13 0.00 0.01 0.04 38 1 -0.03 0.00 -0.03 0.05 0.07 -0.04 0.00 0.00 0.03 39 6 -0.03 0.00 -0.02 0.02 -0.04 -0.03 0.00 0.02 0.03 40 8 -0.04 -0.02 -0.02 0.07 -0.02 -0.14 0.01 0.03 0.01 41 8 -0.03 0.03 -0.04 0.00 -0.05 0.03 -0.01 0.00 0.07 42 6 -0.03 0.00 -0.01 -0.04 0.00 -0.01 0.01 -0.03 0.03 43 6 -0.01 -0.01 -0.01 -0.03 0.00 -0.02 -0.03 0.00 0.05 44 6 -0.02 0.00 0.00 -0.04 0.01 -0.02 0.00 -0.03 0.00 45 6 -0.02 0.00 0.02 -0.04 0.00 0.00 0.00 -0.03 -0.04 46 6 -0.03 0.01 0.02 -0.04 0.00 0.00 0.01 -0.04 -0.01 47 1 -0.05 -0.01 -0.02 -0.04 0.00 -0.01 0.03 -0.03 0.05 48 1 -0.01 -0.01 0.00 -0.04 0.01 -0.02 -0.01 -0.02 -0.02 49 1 -0.02 0.01 0.03 -0.06 0.00 0.01 0.02 -0.05 -0.07 50 1 -0.04 0.02 0.02 -0.05 0.01 0.01 0.02 -0.06 -0.01 51 1 -0.02 -0.02 -0.01 -0.02 0.01 -0.02 -0.07 0.02 0.04 52 8 -0.01 -0.02 -0.02 -0.04 0.01 -0.01 -0.03 -0.01 0.04 53 8 -0.01 0.00 -0.01 -0.04 -0.01 -0.03 -0.02 0.01 0.09 54 8 -0.04 -0.01 -0.01 -0.06 0.01 -0.02 0.04 -0.07 0.02 55 1 -0.04 -0.01 -0.02 -0.06 0.00 -0.03 0.03 -0.08 0.06 56 8 0.00 0.00 0.02 -0.03 0.00 0.01 -0.02 0.01 -0.06 57 1 -0.01 0.02 0.02 -0.03 -0.04 0.03 -0.02 0.01 -0.07 58 6 -0.05 0.00 0.00 -0.03 0.00 0.00 0.02 -0.03 0.01 59 8 -0.02 -0.02 -0.03 0.00 0.01 -0.01 -0.01 -0.03 0.03 60 8 -0.08 0.02 0.03 -0.04 -0.01 0.02 0.05 -0.04 -0.02 61 6 -0.03 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.04 0.00 62 1 0.04 -0.05 -0.10 0.07 -0.01 -0.04 -0.06 -0.01 0.06 63 1 -0.13 0.01 -0.07 -0.04 0.02 -0.02 0.13 -0.05 0.03 64 1 -0.01 0.00 0.07 0.03 -0.01 0.07 -0.01 -0.07 -0.12 65 6 -0.01 0.01 0.00 -0.04 0.00 0.01 -0.03 0.02 0.11 66 6 -0.01 0.01 0.00 -0.01 0.00 0.01 -0.05 0.13 0.03 67 6 -0.01 0.01 0.00 0.01 -0.03 0.00 -0.02 0.03 -0.01 68 6 -0.01 0.01 0.00 -0.04 -0.01 -0.01 -0.04 -0.03 0.03 69 6 -0.01 0.01 -0.01 -0.05 -0.01 -0.02 -0.04 -0.01 0.09 70 1 -0.02 0.01 0.01 -0.06 0.00 0.03 -0.04 0.04 0.11 71 1 0.00 0.00 0.00 0.01 -0.09 -0.01 -0.02 0.02 -0.01 72 1 -0.01 0.01 0.00 -0.06 0.01 0.01 -0.04 -0.05 0.02 73 1 -0.02 0.01 -0.01 -0.07 -0.01 -0.02 -0.06 -0.05 0.11 74 1 -0.01 0.01 0.00 -0.03 0.01 0.02 -0.06 0.24 0.13 75 8 -0.01 0.01 0.01 -0.02 0.00 0.02 -0.02 0.01 0.12 76 8 0.00 0.01 0.00 0.00 0.03 -0.02 -0.09 0.21 -0.14 77 1 0.00 0.01 0.00 0.04 0.03 -0.03 -0.03 0.14 -0.23 78 8 0.00 0.01 0.01 0.08 -0.01 0.03 0.05 0.04 -0.10 79 1 0.00 0.01 0.00 0.06 -0.03 0.01 0.04 -0.06 -0.13 80 8 -0.01 0.01 0.00 -0.06 -0.02 -0.04 -0.04 -0.07 0.00 81 1 -0.01 0.00 -0.01 -0.05 -0.01 -0.04 -0.04 -0.04 0.01 82 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.03 0.04 83 8 -0.01 0.01 0.00 -0.03 0.00 0.00 -0.05 0.03 -0.06 84 8 0.04 0.00 0.00 0.04 -0.02 0.00 0.10 -0.13 0.04 85 1 -0.05 -0.03 0.01 0.05 -0.02 -0.10 0.02 0.04 -0.02 86 6 0.02 0.01 -0.01 0.05 -0.01 -0.02 0.08 -0.05 -0.22 87 1 0.06 0.01 0.03 0.11 -0.03 0.04 0.21 -0.13 -0.08 88 1 -0.01 0.01 -0.01 0.00 0.00 -0.03 -0.05 0.03 -0.30 89 1 0.05 0.00 -0.06 0.09 0.00 -0.10 0.18 -0.11 -0.40 19 20 21 A A A Frequencies -- 94.2178 96.6724 99.2364 Red. masses -- 6.8118 6.3170 2.5039 Frc consts -- 0.0356 0.0348 0.0145 IR Inten -- 2.5338 1.7709 1.6409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 2 6 0.01 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 3 6 0.04 0.00 -0.02 0.01 0.00 -0.05 0.00 0.00 0.01 4 6 0.04 -0.02 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.01 -0.03 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 6 1 0.05 0.01 -0.03 -0.01 0.01 -0.08 0.01 0.00 0.02 7 1 0.05 -0.03 -0.03 0.04 0.00 0.02 -0.01 0.00 -0.01 8 1 0.01 -0.05 -0.02 0.01 -0.02 0.01 0.00 0.01 -0.01 9 1 0.02 -0.01 -0.02 0.02 0.01 -0.04 0.00 0.00 0.01 10 8 -0.01 -0.01 -0.02 -0.01 0.00 -0.04 0.01 0.00 0.01 11 8 0.00 0.06 0.00 0.00 0.03 0.01 0.00 -0.01 0.00 12 8 0.04 0.00 -0.03 0.05 -0.03 -0.07 -0.01 0.01 0.02 13 1 0.04 0.00 -0.03 0.06 -0.04 -0.04 -0.02 0.02 0.01 14 8 0.05 -0.04 -0.03 -0.02 -0.04 0.02 0.01 0.01 -0.01 15 1 0.10 -0.02 -0.04 -0.01 -0.04 0.03 0.01 0.01 -0.01 16 6 0.02 -0.01 -0.02 0.01 0.00 -0.02 0.00 0.00 0.00 17 8 0.06 -0.04 -0.04 0.02 -0.01 -0.02 0.00 0.00 0.00 18 8 0.03 0.03 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 19 6 0.14 -0.01 -0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 20 1 0.21 0.03 -0.02 0.07 -0.01 0.01 -0.01 0.00 0.00 21 1 0.12 0.01 0.01 0.05 0.01 0.02 -0.01 0.00 0.00 22 1 0.17 -0.05 -0.10 0.06 -0.02 -0.01 -0.02 0.01 0.00 23 6 -0.06 0.06 -0.03 0.03 -0.01 0.05 0.02 0.02 0.01 24 6 -0.03 0.02 -0.08 -0.03 0.05 0.07 -0.02 0.01 0.04 25 6 0.00 0.02 -0.01 -0.04 0.06 0.02 -0.01 0.02 0.01 26 6 -0.02 0.06 0.02 -0.01 0.03 -0.02 -0.01 0.01 0.01 27 6 -0.04 0.07 0.00 0.01 0.01 0.00 0.00 0.00 0.00 28 1 -0.10 0.00 -0.06 0.06 -0.03 0.04 0.03 0.04 0.02 29 1 0.03 0.00 -0.01 -0.07 0.08 0.01 -0.01 0.05 0.02 30 1 -0.04 0.08 0.03 0.02 0.01 -0.02 -0.02 0.01 0.01 31 1 -0.06 0.08 0.03 0.03 -0.01 -0.02 0.01 -0.01 0.00 32 1 -0.06 0.01 -0.14 -0.04 0.05 0.08 -0.04 0.02 0.04 33 8 -0.04 0.12 -0.09 0.01 0.02 0.08 0.00 0.00 0.04 34 8 -0.04 -0.07 -0.07 -0.04 0.07 0.10 -0.02 -0.02 0.05 35 8 0.02 0.00 0.00 -0.04 0.06 0.02 0.00 0.03 -0.02 36 1 0.08 -0.02 -0.01 -0.05 0.06 0.02 0.02 -0.01 -0.04 37 8 -0.01 0.04 0.07 -0.03 0.03 -0.08 -0.02 0.00 0.00 38 1 -0.02 0.01 0.05 -0.04 0.04 -0.07 -0.02 0.00 0.00 39 6 -0.03 0.03 0.08 0.06 -0.01 0.07 0.03 0.02 -0.02 40 8 0.08 0.11 -0.08 0.15 0.04 -0.13 -0.01 0.01 0.08 41 8 -0.08 -0.06 0.30 0.02 -0.06 0.21 0.06 0.03 -0.11 42 6 -0.01 0.00 -0.01 -0.05 -0.03 0.08 -0.01 0.00 0.04 43 6 -0.03 0.02 -0.03 0.00 -0.03 0.00 -0.01 0.01 -0.01 44 6 -0.07 0.02 -0.01 0.00 -0.07 -0.04 -0.03 -0.01 -0.03 45 6 -0.07 -0.02 0.04 0.00 -0.01 0.00 -0.03 -0.01 -0.01 46 6 -0.03 -0.02 -0.02 -0.03 -0.01 0.08 -0.03 -0.02 0.03 47 1 0.00 0.01 0.00 -0.08 -0.04 0.06 -0.01 0.03 0.05 48 1 -0.08 0.03 0.00 0.06 -0.07 -0.10 -0.02 0.00 -0.07 49 1 -0.12 0.01 0.09 0.01 -0.04 -0.03 -0.04 -0.03 -0.02 50 1 0.01 0.01 -0.03 -0.05 -0.04 0.08 -0.03 -0.04 0.04 51 1 0.01 0.01 -0.03 0.01 0.00 -0.02 0.01 0.05 -0.03 52 8 -0.04 0.03 -0.01 0.00 -0.04 0.05 -0.03 0.03 0.04 53 8 -0.05 -0.01 -0.07 0.00 -0.03 -0.01 -0.03 -0.02 -0.03 54 8 -0.10 0.06 -0.02 -0.05 -0.16 -0.04 -0.05 -0.05 -0.04 55 1 -0.10 0.05 -0.05 -0.05 -0.14 -0.06 -0.05 -0.04 -0.05 56 8 -0.04 -0.12 0.08 0.03 0.07 -0.02 -0.01 0.03 -0.02 57 1 -0.04 -0.07 0.07 0.03 0.06 0.01 -0.01 0.04 -0.01 58 6 0.04 -0.02 0.01 -0.07 -0.02 0.04 0.03 -0.01 0.00 59 8 0.05 0.05 0.06 -0.10 -0.10 -0.02 -0.04 0.01 0.06 60 8 0.08 -0.08 0.00 -0.08 0.05 0.00 0.13 -0.05 -0.09 61 6 0.13 0.03 0.13 -0.10 -0.12 -0.20 0.06 -0.03 -0.04 62 1 0.09 0.13 0.21 -0.16 -0.21 -0.20 -0.27 0.11 0.26 63 1 0.25 -0.03 0.19 -0.01 -0.01 -0.25 0.57 -0.09 0.10 64 1 0.11 -0.03 0.03 -0.11 -0.16 -0.29 -0.04 -0.15 -0.54 65 6 -0.04 -0.02 -0.03 0.02 0.03 -0.04 -0.02 0.00 -0.02 66 6 0.01 -0.05 0.00 0.01 0.00 -0.01 0.00 -0.02 -0.01 67 6 0.01 -0.06 0.00 -0.01 0.04 0.00 0.01 -0.02 0.00 68 6 -0.05 -0.01 -0.03 0.05 0.03 0.01 -0.01 0.00 -0.02 69 6 -0.05 -0.01 -0.06 0.03 0.02 -0.01 -0.02 -0.01 -0.03 70 1 -0.07 -0.02 -0.01 0.02 0.02 -0.04 -0.03 0.00 -0.01 71 1 0.02 -0.12 -0.02 -0.02 0.10 0.02 0.01 -0.04 -0.01 72 1 -0.06 0.02 0.00 0.07 0.03 -0.02 -0.01 0.01 -0.01 73 1 -0.06 -0.01 -0.07 0.03 0.04 -0.02 -0.03 0.00 -0.03 74 1 0.00 -0.09 -0.03 0.02 -0.03 -0.05 0.00 -0.04 -0.02 75 8 -0.02 -0.01 -0.02 0.01 0.03 -0.04 -0.01 0.00 -0.02 76 8 0.04 -0.05 0.03 0.01 -0.04 0.04 0.02 -0.02 0.01 77 1 0.06 -0.03 0.06 -0.03 -0.02 0.06 0.03 -0.01 0.03 78 8 0.07 -0.03 0.07 -0.09 0.01 -0.02 0.03 -0.01 0.02 79 1 0.06 -0.02 0.06 -0.06 0.05 0.01 0.02 -0.01 0.02 80 8 -0.06 -0.01 -0.05 0.08 0.03 0.05 -0.01 -0.01 -0.01 81 1 -0.05 -0.01 -0.05 0.06 0.02 0.07 -0.01 0.01 0.00 82 6 -0.02 0.00 -0.01 0.02 0.04 -0.02 -0.01 0.01 -0.01 83 8 -0.01 -0.02 0.02 -0.02 0.03 0.00 -0.02 0.00 0.01 84 8 -0.01 0.03 -0.01 0.08 0.06 -0.03 0.02 0.02 -0.01 85 1 0.08 0.15 -0.15 0.13 0.05 -0.11 -0.01 0.01 0.07 86 6 0.02 0.01 0.06 0.03 0.04 0.02 0.03 0.01 0.02 87 1 0.03 0.01 0.07 0.14 0.10 0.14 0.09 0.03 0.09 88 1 0.03 -0.02 0.09 -0.10 0.02 0.05 -0.03 0.00 0.04 89 1 0.03 0.05 0.06 0.11 0.02 -0.12 0.07 0.02 -0.05 22 23 24 A A A Frequencies -- 109.5189 119.0565 119.6142 Red. masses -- 6.3304 1.7222 1.7592 Frc consts -- 0.0447 0.0144 0.0148 IR Inten -- 0.3132 0.5764 0.5633 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.03 -0.01 0.11 -0.01 0.00 0.00 0.00 0.00 -0.01 7 1 -0.05 -0.02 -0.04 0.00 0.01 0.01 0.01 0.00 0.00 8 1 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 9 1 -0.06 -0.01 0.06 0.00 0.01 0.00 0.01 0.00 0.00 10 8 0.02 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.02 -0.03 -0.05 0.01 -0.01 0.00 0.00 0.01 0.01 12 8 -0.07 0.05 0.09 0.00 0.00 0.00 0.01 -0.01 -0.01 13 1 -0.05 0.09 0.03 0.00 0.01 -0.01 0.00 -0.01 0.00 14 8 0.05 0.06 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 15 1 0.05 0.07 -0.07 -0.02 -0.01 0.02 0.01 0.00 0.00 16 6 0.00 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.04 -0.01 0.01 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.03 0.01 -0.04 -0.02 0.01 0.01 0.01 0.00 0.00 20 1 -0.11 0.03 -0.06 0.01 0.00 0.02 0.02 0.00 0.00 21 1 0.02 -0.01 -0.12 -0.04 -0.01 0.04 0.00 0.00 0.01 22 1 -0.01 0.00 0.01 -0.03 0.02 -0.01 0.01 0.00 -0.01 23 6 -0.05 0.05 -0.10 0.02 0.01 0.01 -0.01 -0.01 0.00 24 6 -0.02 0.04 -0.17 0.01 0.00 0.01 0.01 -0.02 0.00 25 6 -0.07 -0.04 -0.04 0.02 0.01 0.01 0.00 -0.02 0.00 26 6 -0.08 -0.01 -0.03 0.01 0.00 0.02 0.01 0.00 0.00 27 6 -0.06 0.00 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 28 1 -0.15 -0.01 -0.12 0.02 0.01 0.01 0.00 0.00 0.00 29 1 -0.05 -0.14 -0.06 0.04 0.03 0.02 0.00 -0.03 -0.01 30 1 -0.09 0.02 -0.01 0.00 0.01 0.02 0.02 -0.01 0.00 31 1 -0.09 -0.02 -0.02 0.02 0.00 0.00 0.00 0.01 0.01 32 1 0.01 -0.03 -0.27 -0.01 0.00 -0.01 0.02 -0.01 0.02 33 8 -0.04 0.20 -0.19 0.02 0.03 0.01 0.00 -0.05 0.00 34 8 -0.03 0.02 -0.13 0.01 -0.03 0.01 0.01 0.01 -0.01 35 8 -0.12 -0.02 0.06 0.03 0.01 -0.02 0.00 -0.02 0.01 36 1 -0.15 0.06 0.10 0.06 -0.04 -0.04 -0.03 0.01 0.03 37 8 -0.09 -0.03 0.00 0.01 -0.01 0.04 0.02 0.01 0.00 38 1 -0.05 -0.04 0.03 0.01 -0.03 0.03 0.01 0.02 0.00 39 6 0.04 0.02 0.02 0.06 0.00 0.01 -0.06 0.00 -0.02 40 8 0.03 0.07 0.19 0.05 0.02 0.07 -0.06 -0.03 -0.07 41 8 0.09 -0.07 -0.01 0.08 -0.02 -0.03 -0.08 0.03 0.01 42 6 0.02 -0.03 0.03 0.00 0.00 0.00 0.01 0.01 0.01 43 6 0.01 -0.03 0.05 -0.02 0.01 -0.01 0.00 0.00 0.03 44 6 0.02 -0.02 0.06 -0.02 0.00 -0.02 0.02 0.01 0.03 45 6 0.02 -0.03 -0.01 -0.02 -0.01 0.00 0.01 0.01 -0.02 46 6 0.03 -0.03 -0.05 0.00 -0.01 0.00 0.01 0.00 -0.01 47 1 0.04 -0.06 0.05 0.01 0.01 0.01 0.03 0.00 0.03 48 1 0.00 -0.02 0.09 -0.01 0.00 -0.03 0.00 0.01 0.05 49 1 0.05 -0.02 -0.02 -0.03 -0.01 0.01 0.04 0.00 -0.04 50 1 0.11 -0.03 -0.07 -0.01 -0.01 0.01 0.02 -0.01 -0.01 51 1 0.02 -0.05 0.06 -0.01 0.02 -0.02 0.01 -0.01 0.03 52 8 0.00 -0.03 0.04 -0.02 0.01 0.01 -0.02 0.01 0.03 53 8 0.02 -0.02 0.04 -0.03 -0.01 -0.02 -0.01 -0.02 0.02 54 8 0.07 0.01 0.07 -0.03 -0.02 -0.02 0.06 0.04 0.04 55 1 0.07 -0.01 0.10 -0.03 -0.01 -0.03 0.05 0.01 0.07 56 8 -0.05 -0.05 -0.03 0.00 -0.01 0.01 -0.02 0.04 -0.04 57 1 -0.05 -0.08 -0.06 0.00 0.01 0.01 -0.02 0.01 -0.05 58 6 0.00 -0.02 0.03 0.02 0.00 -0.02 0.00 0.01 0.01 59 8 -0.01 -0.06 0.01 0.00 -0.01 -0.01 0.01 0.01 0.01 60 8 -0.01 0.01 0.03 0.04 -0.01 -0.04 0.00 0.00 0.01 61 6 -0.05 -0.05 -0.04 -0.04 0.00 0.00 0.02 0.01 0.02 62 1 -0.14 -0.07 0.01 0.25 -0.14 -0.27 -0.05 0.05 0.09 63 1 0.03 -0.05 -0.03 -0.45 0.11 -0.15 0.12 -0.02 0.06 64 1 -0.07 -0.03 -0.15 0.04 0.05 0.43 0.00 0.00 -0.08 65 6 0.04 0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 -0.02 66 6 0.02 -0.02 -0.02 -0.01 -0.01 0.00 0.00 -0.01 -0.01 67 6 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 68 6 0.08 0.01 0.02 -0.03 -0.01 -0.01 0.02 -0.01 0.01 69 6 0.06 0.00 0.01 -0.03 -0.01 -0.01 0.01 -0.01 0.01 70 1 0.06 0.00 -0.05 -0.04 0.01 0.00 0.01 0.01 -0.03 71 1 0.00 0.08 0.03 -0.01 -0.03 -0.01 0.00 0.01 0.01 72 1 0.10 0.00 -0.02 -0.03 0.00 0.00 0.03 -0.01 0.00 73 1 0.08 0.01 0.01 -0.04 -0.01 -0.01 0.02 -0.01 0.01 74 1 0.02 -0.04 -0.04 -0.01 -0.02 -0.01 0.00 -0.04 -0.03 75 8 0.03 0.01 -0.05 -0.02 0.01 -0.01 0.00 0.01 -0.03 76 8 0.01 -0.05 0.02 0.01 -0.01 0.02 0.01 -0.03 0.02 77 1 -0.02 -0.04 0.04 0.01 0.00 0.03 0.00 -0.02 0.03 78 8 -0.06 0.00 -0.03 0.01 -0.01 0.01 -0.01 -0.01 0.00 79 1 -0.03 0.03 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 80 8 0.11 0.01 0.06 -0.03 -0.01 -0.02 0.03 -0.01 0.02 81 1 0.09 -0.01 0.08 -0.03 0.00 -0.01 0.02 -0.01 0.02 82 6 0.03 0.02 -0.02 -0.04 0.01 0.00 -0.02 0.01 -0.01 83 8 0.01 0.01 0.00 -0.03 0.01 0.00 0.00 0.01 0.00 84 8 0.05 0.04 -0.02 -0.04 0.02 0.00 -0.05 0.02 -0.01 85 1 0.04 0.11 0.12 0.05 0.03 0.05 -0.06 -0.04 -0.06 86 6 0.02 0.02 0.02 0.05 0.01 0.00 0.05 0.02 0.00 87 1 0.13 0.12 0.16 0.25 0.12 0.24 0.37 0.24 0.39 88 1 -0.18 0.00 0.06 -0.24 0.00 0.03 -0.46 0.00 0.06 89 1 0.11 -0.05 -0.14 0.20 -0.08 -0.28 0.30 -0.18 -0.44 25 26 27 A A A Frequencies -- 122.7554 130.4800 131.7340 Red. masses -- 1.5168 2.4361 2.4693 Frc consts -- 0.0135 0.0244 0.0252 IR Inten -- 1.9070 2.2650 1.6684 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.00 -0.01 0.02 0.00 -0.02 0.02 2 6 0.01 0.02 0.03 -0.01 0.00 -0.01 0.00 -0.03 -0.03 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 4 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.03 5 6 -0.02 0.03 -0.09 0.01 -0.02 0.05 0.04 -0.04 0.16 6 1 -0.01 0.01 -0.03 0.01 0.00 0.01 0.01 -0.02 0.02 7 1 -0.01 0.07 0.04 0.01 -0.04 -0.03 0.01 -0.10 -0.06 8 1 -0.04 0.04 -0.18 0.02 -0.03 0.08 0.07 -0.05 0.26 9 1 -0.02 0.07 0.05 0.00 -0.02 -0.01 0.02 -0.08 -0.05 10 8 0.04 0.00 0.09 -0.02 0.00 -0.02 -0.04 0.01 -0.10 11 8 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 12 8 0.00 -0.03 -0.01 0.02 0.01 0.00 0.03 0.01 0.00 13 1 0.08 -0.01 -0.02 -0.02 -0.01 0.02 -0.08 -0.03 0.05 14 8 0.00 -0.08 0.02 0.02 0.06 -0.02 -0.01 0.16 -0.02 15 1 0.02 -0.09 0.09 0.01 0.07 -0.07 -0.05 0.17 -0.13 16 6 -0.01 0.02 -0.02 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 17 8 -0.02 0.03 -0.02 0.01 -0.02 0.03 0.02 -0.03 0.06 18 8 -0.01 0.01 -0.02 -0.02 0.01 -0.05 -0.05 0.00 -0.11 19 6 -0.01 0.01 0.06 0.02 -0.01 -0.01 0.01 -0.02 -0.01 20 1 0.50 0.12 0.19 0.23 0.09 0.04 0.41 0.17 0.09 21 1 -0.33 -0.19 0.46 -0.10 -0.12 0.14 -0.24 -0.24 0.28 22 1 -0.20 0.09 -0.41 -0.05 0.01 -0.24 -0.14 0.03 -0.44 23 6 0.00 0.00 -0.01 -0.02 0.00 -0.01 0.01 0.00 0.01 24 6 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.00 25 6 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.01 26 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 27 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.01 0.00 28 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 29 1 -0.01 -0.01 -0.01 -0.03 -0.01 -0.01 0.02 0.01 0.01 30 1 0.01 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.01 31 1 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.01 0.00 0.00 32 1 0.00 0.00 -0.01 -0.02 0.00 0.02 0.01 0.00 0.00 33 8 0.00 0.01 -0.01 -0.02 -0.03 0.01 0.01 0.01 0.00 34 8 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.00 35 8 -0.01 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 -0.01 36 1 -0.01 0.01 0.02 -0.05 0.02 0.02 0.03 -0.03 -0.03 37 8 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.02 0.03 38 1 0.02 0.02 0.01 -0.01 0.01 -0.01 -0.01 -0.04 0.01 39 6 0.00 0.00 0.00 -0.05 0.01 -0.02 0.02 -0.01 0.01 40 8 0.00 0.00 0.00 -0.06 -0.01 -0.03 0.03 0.00 0.01 41 8 0.01 -0.01 -0.01 -0.07 0.03 0.00 0.03 -0.02 0.00 42 6 0.00 0.00 0.00 0.01 0.00 0.05 0.00 0.00 -0.02 43 6 0.00 0.00 0.00 -0.01 0.01 0.04 0.00 0.00 -0.01 44 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 -0.01 45 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.01 46 6 0.00 0.00 -0.01 0.00 -0.02 0.01 0.00 0.01 0.00 47 1 0.00 -0.01 0.00 0.03 0.02 0.07 -0.02 -0.01 -0.03 48 1 0.00 0.00 0.00 -0.03 0.01 0.02 0.01 0.00 -0.01 49 1 0.00 0.00 0.00 0.02 -0.04 -0.08 -0.01 0.02 0.03 50 1 0.00 0.00 -0.01 0.01 -0.06 0.01 -0.01 0.02 0.00 51 1 0.00 0.00 0.00 0.02 0.03 0.03 -0.01 -0.01 -0.01 52 8 0.00 0.00 0.00 -0.02 0.03 0.07 0.01 -0.01 -0.03 53 8 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 0.01 -0.01 54 8 0.00 0.00 0.00 0.02 0.00 0.03 -0.01 0.00 -0.01 55 1 0.00 0.00 0.00 0.02 -0.01 0.06 -0.01 0.01 -0.02 56 8 0.00 -0.01 0.00 -0.05 0.06 -0.07 0.02 -0.02 0.02 57 1 0.00 -0.01 0.00 -0.05 0.04 -0.08 0.02 -0.01 0.03 58 6 0.00 0.00 0.00 0.04 -0.01 0.01 -0.02 0.01 0.00 59 8 0.00 0.00 0.00 -0.03 0.00 0.06 0.01 0.00 -0.03 60 8 -0.01 0.00 0.01 0.12 -0.02 -0.07 -0.05 0.01 0.03 61 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 62 1 -0.03 0.01 0.03 0.28 -0.15 -0.24 -0.12 0.06 0.10 63 1 0.04 -0.01 0.02 -0.31 0.12 -0.14 0.13 -0.05 0.06 64 1 -0.01 0.00 -0.04 0.08 -0.04 0.37 -0.04 0.02 -0.16 65 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.01 66 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 67 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 69 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.01 71 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.05 0.01 -0.02 -0.02 0.00 0.01 73 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 74 1 0.00 0.00 0.00 0.01 -0.03 -0.03 0.00 0.01 0.01 75 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.01 76 8 0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 0.01 0.00 77 1 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.01 -0.01 78 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.02 0.01 0.01 -0.01 0.00 -0.01 80 8 0.00 0.00 0.00 0.05 -0.01 0.02 -0.02 0.01 -0.01 81 1 0.00 0.00 0.00 0.04 0.00 0.05 -0.02 0.00 -0.02 82 6 0.00 0.00 0.00 0.02 0.01 -0.01 -0.01 0.00 0.01 83 8 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 84 8 0.00 0.00 0.00 0.08 0.02 -0.02 -0.04 -0.01 0.01 85 1 0.00 0.00 0.00 -0.05 -0.01 -0.05 0.02 0.00 0.02 86 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 87 1 -0.01 0.00 -0.01 -0.13 -0.12 -0.16 0.05 0.05 0.07 88 1 0.01 0.00 0.00 0.28 0.01 -0.01 -0.12 0.00 0.00 89 1 0.00 0.00 0.01 -0.10 0.15 0.21 0.04 -0.07 -0.08 28 29 30 A A A Frequencies -- 140.7384 149.8750 156.3052 Red. masses -- 4.1884 5.2265 5.3288 Frc consts -- 0.0489 0.0692 0.0767 IR Inten -- 1.2461 5.6032 9.6641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 -0.01 0.00 -0.01 0.02 0.03 -0.03 2 6 -0.02 0.01 0.01 0.01 0.01 0.00 0.02 0.00 -0.01 3 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.03 0.01 -0.01 4 6 0.00 -0.02 0.00 0.01 0.00 0.00 0.03 0.03 0.00 5 6 -0.02 -0.02 0.00 0.00 0.00 0.01 0.03 0.03 -0.02 6 1 0.01 0.01 0.01 0.00 0.01 -0.02 0.01 0.01 -0.03 7 1 0.00 -0.02 -0.01 0.01 0.00 0.00 0.01 0.03 0.00 8 1 -0.02 -0.03 -0.01 0.01 -0.01 0.01 0.03 0.03 -0.03 9 1 -0.03 0.01 0.02 0.02 0.00 0.00 0.01 0.00 0.00 10 8 -0.02 -0.01 0.03 -0.01 0.01 -0.01 0.03 0.02 -0.01 11 8 -0.02 0.02 0.00 0.01 0.01 0.03 0.01 -0.02 -0.02 12 8 -0.02 0.01 0.01 0.03 -0.03 -0.02 0.08 -0.01 -0.03 13 1 -0.01 0.02 0.00 -0.02 -0.05 0.03 0.06 -0.03 0.00 14 8 0.01 -0.01 -0.01 0.01 0.01 0.00 0.05 0.04 -0.01 15 1 0.02 -0.01 -0.02 0.00 0.01 0.00 0.05 0.04 -0.01 16 6 -0.01 -0.02 0.02 -0.01 0.00 -0.01 0.01 0.03 -0.04 17 8 0.02 -0.03 0.02 -0.01 0.00 -0.02 -0.03 0.06 -0.08 18 8 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 0.00 0.00 19 6 0.04 -0.01 -0.04 0.01 0.00 0.02 -0.03 0.02 0.07 20 1 0.06 0.05 -0.03 0.01 -0.03 0.01 -0.04 -0.11 0.07 21 1 0.03 -0.03 -0.03 0.02 0.04 0.02 -0.02 0.10 0.09 22 1 0.05 -0.03 -0.09 0.03 -0.01 0.05 -0.02 0.04 0.17 23 6 -0.02 0.01 0.01 0.03 0.01 0.05 0.01 0.01 0.00 24 6 -0.05 0.05 0.04 -0.02 0.04 0.08 -0.02 -0.03 0.02 25 6 -0.07 0.06 0.00 -0.02 0.06 0.04 0.00 -0.03 0.02 26 6 -0.04 0.03 -0.05 -0.01 0.02 0.01 -0.02 -0.02 0.05 27 6 -0.03 0.01 -0.01 0.01 0.01 0.02 0.00 0.00 0.00 28 1 0.01 0.02 0.02 0.05 0.02 0.06 0.02 0.01 0.01 29 1 -0.11 0.05 -0.02 -0.04 0.09 0.04 0.03 0.01 0.04 30 1 -0.01 0.00 -0.05 0.00 0.00 0.00 -0.05 0.03 0.06 31 1 -0.02 -0.01 -0.02 0.02 -0.01 0.01 0.00 0.00 0.00 32 1 -0.06 0.06 0.06 -0.05 0.06 0.10 -0.04 -0.03 0.00 33 8 -0.03 0.01 0.04 0.00 0.02 0.09 0.00 0.00 0.02 34 8 -0.04 0.04 0.04 -0.01 0.00 0.06 -0.02 -0.08 0.04 35 8 -0.09 0.06 0.03 -0.04 0.08 0.00 0.00 -0.01 -0.05 36 1 -0.10 0.09 0.05 -0.07 0.08 -0.01 0.01 -0.06 -0.08 37 8 -0.07 0.04 -0.12 -0.03 0.02 -0.04 -0.03 -0.06 0.12 38 1 -0.06 0.07 -0.08 -0.04 0.04 -0.04 -0.03 -0.11 0.07 39 6 -0.01 0.02 0.00 0.06 0.02 0.03 0.01 0.00 0.02 40 8 0.00 0.02 0.00 0.07 0.03 0.03 0.02 0.02 0.01 41 8 0.00 0.02 -0.01 0.08 0.01 0.00 0.01 -0.01 0.03 42 6 -0.02 -0.01 -0.05 -0.03 -0.06 -0.11 0.00 -0.04 0.03 43 6 0.03 -0.03 -0.03 -0.04 -0.10 0.00 -0.03 0.03 0.01 44 6 0.01 -0.03 -0.02 -0.01 -0.02 0.07 -0.07 0.03 0.03 45 6 0.01 -0.01 0.02 -0.01 -0.03 -0.04 -0.07 -0.02 -0.05 46 6 -0.03 0.00 0.02 -0.04 -0.04 -0.01 -0.03 -0.06 0.02 47 1 -0.08 0.03 -0.09 -0.06 -0.01 -0.15 -0.02 -0.04 0.02 48 1 0.03 -0.03 -0.04 -0.07 -0.04 0.21 -0.15 0.04 0.08 49 1 0.00 0.00 0.04 0.07 -0.07 -0.11 -0.03 -0.11 -0.15 50 1 -0.06 0.03 0.03 -0.11 -0.02 0.01 -0.04 -0.12 0.03 51 1 -0.02 -0.05 -0.02 -0.07 -0.19 0.03 -0.04 0.01 0.02 52 8 0.06 -0.06 -0.08 0.01 -0.13 -0.12 0.01 -0.01 0.01 53 8 0.06 0.04 0.01 -0.01 -0.03 0.01 -0.01 0.10 0.00 54 8 -0.02 -0.06 -0.02 0.11 0.15 0.08 0.00 0.11 0.04 55 1 -0.02 -0.05 -0.04 0.10 0.11 0.14 -0.01 0.08 0.08 56 8 0.03 -0.02 0.03 -0.09 0.06 -0.10 -0.16 0.10 -0.13 57 1 0.03 -0.01 0.05 -0.09 0.07 -0.14 -0.17 0.09 -0.18 58 6 0.03 -0.03 -0.05 0.01 -0.09 -0.10 -0.01 -0.04 0.04 59 8 0.00 0.04 0.02 0.09 -0.04 -0.10 -0.02 -0.08 0.01 60 8 0.10 -0.09 -0.10 -0.03 -0.14 -0.03 -0.03 -0.01 0.05 61 6 0.07 0.02 0.07 -0.01 0.02 0.15 -0.06 -0.08 -0.04 62 1 0.25 0.02 -0.05 -0.09 0.15 0.27 -0.10 -0.12 -0.04 63 1 -0.10 0.05 0.02 0.00 -0.20 0.28 -0.04 -0.05 -0.05 64 1 0.11 -0.02 0.29 -0.02 0.14 0.09 -0.07 -0.05 -0.08 65 6 0.07 -0.02 0.03 -0.03 0.02 -0.02 0.04 -0.02 -0.01 66 6 0.02 0.02 0.02 -0.02 -0.01 -0.01 0.03 0.00 -0.01 67 6 0.01 0.03 0.01 -0.01 -0.01 0.01 0.02 0.01 -0.03 68 6 0.02 0.02 0.01 0.01 -0.01 0.01 -0.03 0.04 -0.04 69 6 0.05 0.01 0.02 -0.01 -0.01 0.01 0.00 0.04 -0.03 70 1 0.06 -0.02 0.04 -0.01 0.02 -0.03 0.01 -0.04 0.02 71 1 0.01 0.05 0.01 -0.02 0.01 0.02 0.03 -0.03 -0.06 72 1 0.02 0.00 0.01 0.02 -0.01 0.00 -0.05 0.04 -0.02 73 1 0.05 0.02 0.02 -0.01 -0.01 0.00 0.04 0.02 -0.02 74 1 0.03 0.07 0.05 -0.03 -0.04 -0.03 0.05 0.03 0.01 75 8 0.05 -0.03 0.05 -0.03 0.03 -0.04 0.03 -0.05 0.03 76 8 -0.02 0.03 -0.04 0.00 -0.02 0.03 0.01 0.00 -0.03 77 1 -0.03 0.01 -0.06 -0.01 -0.01 0.05 0.02 -0.01 -0.03 78 8 -0.01 0.02 -0.02 -0.03 -0.01 0.00 0.05 0.03 0.03 79 1 0.00 0.01 -0.02 -0.01 0.00 0.02 0.01 0.03 0.00 80 8 0.02 0.03 0.01 0.01 -0.02 0.02 -0.05 0.05 -0.07 81 1 0.02 0.01 -0.01 0.02 -0.08 -0.02 -0.04 0.06 -0.07 82 6 0.06 -0.03 0.02 -0.04 0.03 -0.01 0.10 -0.04 -0.01 83 8 0.16 -0.03 0.00 -0.10 0.03 0.00 0.21 -0.04 -0.01 84 8 -0.09 -0.05 0.03 0.04 0.04 -0.02 0.00 -0.03 0.00 85 1 0.00 0.02 -0.01 0.06 0.02 0.05 0.02 0.02 0.01 86 6 -0.11 -0.04 0.01 0.07 0.04 -0.02 -0.13 -0.04 0.05 87 1 -0.01 0.24 0.14 0.05 -0.12 -0.06 -0.15 0.22 0.04 88 1 -0.47 -0.04 0.03 0.25 0.04 -0.04 -0.35 -0.06 0.08 89 1 -0.03 -0.34 -0.15 0.05 0.19 0.03 -0.14 -0.29 0.05 31 32 33 A A A Frequencies -- 159.2761 169.4793 174.0532 Red. masses -- 4.1586 5.5917 4.5536 Frc consts -- 0.0622 0.0946 0.0813 IR Inten -- 9.0037 4.9857 1.7372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.06 -0.03 -0.04 0.01 -0.03 -0.01 0.02 2 6 -0.06 0.06 -0.04 0.01 -0.01 0.06 -0.02 0.02 0.02 3 6 -0.01 0.06 -0.05 -0.03 -0.04 0.04 0.01 0.01 0.01 4 6 0.00 -0.01 -0.05 -0.04 -0.04 0.01 0.01 0.00 0.01 5 6 -0.04 -0.02 -0.06 -0.03 -0.05 0.04 -0.01 -0.02 0.02 6 1 0.03 0.06 -0.01 -0.02 -0.02 0.03 0.00 0.02 -0.02 7 1 0.04 0.02 -0.01 -0.02 -0.05 0.01 0.01 -0.03 -0.01 8 1 -0.05 -0.05 -0.08 -0.02 -0.05 0.08 -0.02 -0.04 -0.01 9 1 -0.08 0.12 -0.03 0.07 -0.06 0.02 -0.04 0.03 0.03 10 8 -0.03 0.00 0.06 -0.05 0.00 -0.03 -0.02 0.00 0.05 11 8 -0.05 0.05 -0.05 0.02 0.06 0.10 -0.02 0.03 0.00 12 8 -0.04 0.19 -0.04 -0.10 -0.13 0.07 0.04 -0.01 -0.01 13 1 0.19 0.33 -0.25 -0.33 -0.24 0.23 0.05 -0.01 0.00 14 8 0.02 -0.10 -0.02 -0.08 -0.05 0.03 0.04 0.03 -0.01 15 1 0.09 -0.09 0.02 -0.11 -0.05 0.04 0.06 0.04 -0.04 16 6 0.00 -0.03 0.12 -0.02 -0.04 0.02 -0.04 0.00 -0.02 17 8 0.08 -0.08 0.21 0.02 -0.07 0.03 -0.03 -0.01 -0.07 18 8 -0.03 0.02 0.04 -0.02 -0.01 0.00 -0.03 0.02 0.00 19 6 0.03 0.01 -0.18 0.05 -0.04 -0.05 0.05 0.00 0.03 20 1 0.03 0.34 -0.18 0.05 0.04 -0.04 0.06 -0.07 0.03 21 1 0.02 -0.22 -0.25 0.05 -0.06 -0.05 0.06 0.11 0.05 22 1 0.00 -0.02 -0.41 0.06 -0.06 -0.10 0.10 -0.04 0.08 23 6 0.02 -0.01 0.01 -0.02 0.02 0.01 -0.02 0.00 0.00 24 6 0.01 -0.03 0.03 0.02 0.02 -0.02 -0.02 -0.02 0.00 25 6 0.02 -0.02 0.01 0.05 0.04 -0.01 -0.02 -0.01 -0.01 26 6 0.02 0.00 0.00 0.10 0.05 -0.06 -0.02 0.00 -0.02 27 6 0.01 0.02 -0.04 0.00 0.02 0.06 -0.02 0.01 -0.01 28 1 0.07 -0.02 0.01 -0.07 0.04 0.02 -0.01 0.00 0.00 29 1 0.01 0.01 0.01 0.01 0.03 -0.03 -0.03 0.00 -0.01 30 1 0.01 0.04 0.02 0.19 -0.09 -0.10 -0.01 0.00 -0.01 31 1 0.04 0.05 -0.07 -0.02 0.02 0.09 -0.02 0.00 -0.01 32 1 0.00 -0.02 0.04 -0.02 0.03 -0.04 -0.03 -0.01 0.00 33 8 0.02 -0.04 0.03 0.00 0.04 -0.03 -0.02 -0.02 0.00 34 8 0.01 -0.03 0.03 0.02 -0.06 -0.03 -0.02 -0.04 0.01 35 8 0.03 -0.02 -0.01 0.06 0.02 0.03 -0.02 -0.01 0.00 36 1 0.08 -0.06 -0.02 -0.01 0.11 0.07 0.01 -0.03 -0.01 37 8 0.01 -0.03 0.04 0.18 0.23 -0.19 -0.02 0.00 -0.02 38 1 0.04 -0.04 0.05 0.11 0.35 -0.15 -0.02 0.00 -0.02 39 6 0.02 -0.02 0.00 0.02 0.03 -0.01 -0.02 0.00 -0.01 40 8 0.03 -0.01 -0.01 0.02 0.05 0.01 0.00 0.01 -0.01 41 8 0.03 -0.02 0.00 0.04 0.02 -0.06 -0.01 -0.01 -0.02 42 6 0.01 -0.01 0.01 0.03 -0.03 0.05 0.05 0.04 0.04 43 6 -0.01 0.01 0.00 -0.01 0.04 0.01 -0.01 0.05 0.04 44 6 -0.01 0.01 0.00 -0.03 0.03 0.00 -0.03 -0.01 -0.02 45 6 -0.01 0.00 -0.02 -0.03 -0.03 -0.03 -0.03 0.00 0.01 46 6 0.00 -0.02 0.01 0.02 -0.05 -0.01 -0.01 -0.01 0.03 47 1 0.01 0.01 0.01 0.06 -0.04 0.07 0.08 0.15 0.07 48 1 -0.04 0.02 0.02 -0.08 0.04 0.02 0.01 0.01 -0.13 49 1 0.00 -0.03 -0.05 -0.04 -0.06 -0.05 -0.04 -0.01 0.01 50 1 -0.02 -0.03 0.02 0.05 -0.09 -0.02 0.01 -0.03 0.03 51 1 -0.01 0.01 0.00 0.00 0.05 0.00 0.00 0.10 0.02 52 8 0.00 0.00 0.01 -0.01 0.03 0.05 -0.01 0.06 0.08 53 8 0.00 0.02 0.00 -0.02 0.04 -0.01 -0.01 0.03 0.04 54 8 0.01 0.04 0.01 0.01 0.07 0.01 -0.09 -0.15 -0.02 55 1 0.01 0.03 0.02 0.01 0.06 0.03 -0.08 -0.11 -0.06 56 8 -0.03 0.04 -0.04 -0.05 -0.02 -0.04 -0.02 0.02 0.01 57 1 -0.03 0.02 -0.04 -0.05 0.00 -0.06 -0.02 0.01 0.01 58 6 0.01 -0.01 0.00 0.02 -0.03 0.04 0.13 0.02 -0.06 59 8 0.03 -0.03 -0.03 0.02 -0.08 0.01 0.23 -0.06 -0.18 60 8 -0.02 0.01 0.03 0.00 0.01 0.05 0.05 0.09 -0.01 61 6 -0.05 -0.01 0.00 -0.07 -0.06 -0.04 -0.15 0.10 0.08 62 1 -0.11 0.00 0.04 -0.13 -0.11 -0.03 -0.37 0.14 0.24 63 1 -0.03 -0.05 0.02 -0.07 -0.05 -0.04 -0.20 -0.18 0.23 64 1 -0.06 0.06 -0.06 -0.08 0.01 -0.08 -0.17 0.46 -0.05 65 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 66 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 67 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.01 0.00 68 6 -0.01 0.00 -0.01 -0.04 0.01 -0.03 0.02 -0.01 0.00 69 6 -0.01 0.00 -0.01 -0.02 0.01 -0.02 0.01 0.00 0.01 70 1 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.01 -0.01 71 1 0.00 -0.02 -0.01 0.01 -0.04 -0.04 0.01 -0.01 0.00 72 1 -0.02 0.01 -0.01 -0.05 0.02 -0.01 0.04 0.00 -0.02 73 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.03 -0.02 0.03 74 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 75 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 76 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 77 1 0.01 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 78 8 0.01 0.00 0.01 0.03 0.01 0.02 0.01 -0.01 0.00 79 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.02 80 8 -0.02 0.01 -0.02 -0.05 0.02 -0.05 0.05 -0.03 0.03 81 1 -0.02 0.01 -0.02 -0.05 0.05 -0.04 0.04 -0.02 0.05 82 6 0.01 0.00 0.00 0.02 -0.01 -0.01 0.01 -0.01 -0.01 83 8 0.01 -0.01 0.00 0.05 -0.01 0.00 0.01 -0.02 0.00 84 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 85 1 0.02 -0.01 0.01 0.01 0.06 0.03 -0.02 0.03 -0.01 86 6 -0.01 0.00 0.01 -0.03 -0.01 0.01 0.00 -0.01 0.02 87 1 -0.01 0.02 0.00 -0.04 0.05 0.01 0.00 0.00 0.02 88 1 -0.02 -0.01 0.01 -0.07 -0.01 0.02 -0.01 -0.02 0.02 89 1 -0.01 -0.02 0.01 -0.04 -0.06 0.03 0.00 -0.02 0.01 34 35 36 A A A Frequencies -- 178.2361 192.9574 198.7556 Red. masses -- 5.5427 6.9198 5.3528 Frc consts -- 0.1037 0.1518 0.1246 IR Inten -- 3.8308 1.0440 12.8653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.03 0.08 0.01 0.01 -0.02 0.04 -0.03 0.03 2 6 -0.07 0.09 0.06 0.01 -0.01 0.00 0.00 -0.02 -0.02 3 6 0.02 0.05 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 4 6 0.03 -0.02 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 5 6 -0.06 -0.07 0.06 0.01 0.01 -0.02 0.02 -0.01 0.04 6 1 0.01 0.09 -0.08 0.00 0.00 0.00 0.00 -0.03 0.03 7 1 0.05 -0.08 -0.04 -0.01 0.01 0.00 0.01 -0.03 -0.01 8 1 -0.08 -0.14 -0.01 0.01 0.02 0.00 0.01 0.01 0.01 9 1 -0.09 0.14 0.07 0.01 -0.03 -0.01 -0.03 0.05 0.00 10 8 -0.09 0.00 0.16 0.00 0.01 -0.03 0.06 -0.05 0.07 11 8 -0.07 0.11 0.05 0.01 -0.01 0.00 0.01 -0.04 -0.05 12 8 0.12 0.02 -0.06 0.01 -0.02 0.00 -0.08 0.11 0.02 13 1 0.21 0.03 -0.05 -0.07 -0.06 0.05 0.34 0.32 -0.30 14 8 0.10 0.06 -0.03 0.01 -0.01 0.00 -0.09 0.06 0.02 15 1 0.17 0.10 -0.11 0.01 -0.02 0.01 -0.16 0.05 -0.03 16 6 -0.14 0.00 -0.02 0.02 0.01 0.00 0.02 -0.03 -0.04 17 8 -0.09 -0.06 -0.16 0.01 0.01 0.03 -0.01 -0.01 -0.09 18 8 -0.12 0.08 0.03 0.02 0.00 0.00 0.01 -0.04 -0.04 19 6 0.20 -0.01 0.04 -0.02 0.01 -0.01 0.00 -0.05 0.04 20 1 0.22 -0.11 0.05 -0.03 0.03 -0.01 0.02 -0.15 0.05 21 1 0.23 0.29 0.10 -0.02 -0.03 -0.02 -0.01 0.01 0.08 22 1 0.35 -0.15 0.13 -0.04 0.03 -0.02 0.00 -0.03 0.10 23 6 -0.02 -0.04 0.01 -0.01 0.00 0.01 0.04 0.02 0.01 24 6 0.01 -0.02 0.00 -0.02 -0.01 0.02 0.01 0.04 0.03 25 6 0.01 -0.02 -0.01 -0.01 0.00 0.01 -0.03 0.05 0.00 26 6 0.02 0.01 -0.02 -0.01 0.00 0.01 -0.03 0.00 -0.02 27 6 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.03 28 1 -0.02 -0.04 0.01 0.00 0.01 0.01 0.06 0.02 0.01 29 1 -0.01 -0.02 -0.02 -0.01 0.02 0.01 -0.03 0.04 0.00 30 1 0.02 0.02 -0.01 0.00 0.00 0.01 -0.04 0.02 -0.01 31 1 0.00 0.02 -0.02 -0.01 0.00 0.01 0.03 -0.02 -0.05 32 1 0.02 -0.02 0.02 -0.03 0.00 0.03 0.01 0.05 0.04 33 8 -0.01 -0.05 0.01 -0.02 -0.01 0.02 0.03 0.01 0.04 34 8 0.01 0.00 -0.02 -0.02 -0.02 0.01 0.02 0.05 0.03 35 8 0.02 -0.03 0.03 0.01 -0.01 -0.01 -0.06 0.07 0.02 36 1 0.08 -0.04 0.03 0.09 -0.07 -0.03 0.08 -0.02 0.00 37 8 0.01 -0.01 0.00 0.00 0.01 0.00 -0.10 -0.05 -0.07 38 1 0.02 -0.02 0.00 -0.01 0.02 0.00 -0.06 -0.06 -0.05 39 6 0.03 -0.05 -0.03 0.00 0.00 0.00 -0.02 0.03 0.01 40 8 0.05 -0.02 0.00 0.01 0.02 0.00 -0.04 -0.02 -0.03 41 8 0.08 -0.08 -0.11 0.00 -0.01 0.00 -0.06 0.09 0.06 42 6 0.00 -0.01 0.00 -0.01 0.02 0.03 0.05 -0.04 0.08 43 6 0.02 0.00 -0.02 0.02 -0.01 -0.13 0.06 0.04 -0.04 44 6 0.02 0.02 -0.01 -0.03 0.05 -0.08 0.04 0.03 -0.04 45 6 0.02 -0.01 -0.02 -0.04 0.00 -0.03 0.04 -0.05 -0.02 46 6 0.01 0.00 -0.03 -0.02 -0.01 0.00 0.04 -0.05 0.02 47 1 0.00 -0.05 0.00 0.01 0.02 0.04 0.06 -0.03 0.08 48 1 -0.01 0.01 0.03 -0.08 0.04 0.02 -0.03 0.04 0.01 49 1 0.01 0.01 0.00 -0.08 0.00 -0.01 -0.03 -0.04 0.02 50 1 0.02 0.00 -0.03 -0.03 -0.04 0.00 0.05 -0.10 0.02 51 1 0.02 0.00 -0.02 0.14 0.05 -0.16 0.09 0.07 -0.06 52 8 0.00 0.01 -0.01 -0.05 0.06 0.03 0.04 0.04 0.06 53 8 0.01 -0.02 -0.02 -0.04 -0.19 -0.19 0.02 -0.01 -0.06 54 8 0.06 0.08 -0.01 -0.06 0.26 -0.13 0.09 0.14 -0.04 55 1 0.06 0.07 0.01 -0.06 0.21 -0.18 0.09 0.14 -0.02 56 8 0.04 -0.04 0.00 0.00 -0.02 -0.01 0.10 -0.11 0.02 57 1 0.04 -0.08 0.03 0.01 -0.04 0.03 0.10 -0.13 0.08 58 6 -0.03 0.01 0.04 0.02 0.01 0.01 0.08 -0.06 0.05 59 8 -0.08 0.02 0.07 0.03 -0.02 -0.01 0.06 -0.13 0.01 60 8 -0.02 0.00 0.02 0.01 0.02 0.01 0.08 -0.02 0.03 61 6 0.03 -0.03 -0.05 -0.04 0.01 -0.02 -0.10 -0.09 -0.01 62 1 0.07 -0.07 -0.11 -0.08 -0.03 -0.01 -0.17 -0.16 0.00 63 1 0.05 0.08 -0.11 -0.06 0.00 -0.01 -0.14 -0.10 -0.01 64 1 0.03 -0.14 -0.03 -0.05 0.07 -0.04 -0.10 0.04 -0.04 65 6 0.00 0.00 0.01 -0.03 0.00 0.06 -0.01 0.00 0.01 66 6 0.00 0.00 0.00 -0.01 0.04 0.05 0.00 0.01 0.01 67 6 0.00 0.00 0.00 -0.01 -0.01 0.04 -0.01 0.00 -0.01 68 6 -0.01 0.00 0.00 0.09 -0.03 0.05 -0.06 0.01 -0.02 69 6 0.00 0.00 -0.01 -0.06 -0.03 -0.07 -0.01 0.00 -0.03 70 1 -0.01 0.00 0.01 -0.11 -0.01 0.12 -0.02 0.01 0.01 71 1 0.00 0.00 0.00 -0.03 0.07 0.07 0.00 -0.02 -0.04 72 1 -0.01 0.00 0.01 0.19 0.07 -0.06 -0.09 -0.01 0.02 73 1 -0.02 0.00 -0.01 -0.19 0.04 -0.13 -0.04 0.02 -0.04 74 1 -0.01 0.01 0.01 -0.02 0.08 0.09 0.00 0.02 0.01 75 8 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.02 76 8 0.00 0.01 0.00 -0.02 0.07 -0.01 0.00 0.01 0.00 77 1 0.00 0.01 0.00 -0.03 0.03 -0.06 0.00 0.01 -0.01 78 8 -0.01 0.00 0.00 -0.07 -0.04 -0.07 0.01 0.01 0.01 79 1 0.00 0.00 0.00 0.07 -0.02 0.02 -0.06 -0.01 -0.04 80 8 -0.01 0.00 0.00 0.24 -0.11 0.23 -0.11 0.05 -0.06 81 1 -0.01 0.01 0.00 0.16 -0.18 0.34 -0.08 0.11 -0.07 82 6 -0.01 0.00 0.01 0.03 -0.01 0.05 -0.03 0.00 0.01 83 8 -0.02 0.01 0.00 0.08 0.01 0.02 -0.05 0.00 0.01 84 8 -0.01 0.00 0.01 -0.01 -0.04 0.06 -0.04 0.00 0.01 85 1 0.02 0.00 0.03 0.00 0.04 0.01 -0.02 -0.05 -0.03 86 6 0.01 0.00 -0.01 -0.04 -0.03 -0.03 0.02 0.00 -0.01 87 1 0.02 -0.02 -0.01 -0.06 0.02 -0.05 0.04 -0.05 0.01 88 1 0.02 0.01 -0.02 -0.10 0.01 -0.07 0.05 0.01 -0.01 89 1 0.01 0.02 -0.01 -0.06 -0.14 -0.02 0.04 0.05 -0.03 37 38 39 A A A Frequencies -- 202.2274 207.0349 222.4701 Red. masses -- 4.2122 6.9214 5.8758 Frc consts -- 0.1015 0.1748 0.1713 IR Inten -- 11.3094 0.5025 2.5748 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.06 -0.01 0.01 -0.01 0.02 0.00 0.00 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 3 6 -0.02 -0.01 -0.03 0.00 0.00 0.01 0.00 -0.01 0.00 4 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.04 0.06 0.00 0.00 -0.01 0.01 0.00 0.00 6 1 0.02 -0.03 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 0.02 -0.06 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.00 8 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 9 1 -0.05 0.08 0.01 0.00 -0.01 0.00 -0.03 -0.02 0.01 10 8 0.08 -0.06 0.12 -0.01 0.01 -0.01 0.01 -0.01 0.00 11 8 0.00 -0.02 -0.05 0.00 0.00 0.00 -0.02 -0.02 -0.03 12 8 -0.12 0.13 0.03 0.01 -0.02 0.00 0.00 0.00 0.00 13 1 0.43 0.41 -0.38 -0.08 -0.07 0.07 0.06 0.02 -0.03 14 8 -0.13 0.07 0.02 0.02 -0.01 0.00 0.01 0.00 -0.01 15 1 -0.21 0.05 -0.04 0.03 -0.01 0.00 0.02 0.00 -0.01 16 6 0.01 -0.06 -0.04 0.00 0.01 0.01 0.02 0.00 -0.01 17 8 -0.02 -0.04 -0.12 0.00 0.01 0.01 0.01 0.01 0.00 18 8 0.01 -0.06 -0.05 0.00 0.01 0.01 0.02 0.00 -0.01 19 6 0.02 -0.08 0.05 0.00 0.01 0.00 -0.02 -0.01 0.01 20 1 0.05 -0.21 0.05 0.00 0.02 0.00 -0.02 -0.02 0.01 21 1 0.01 0.02 0.10 0.00 0.00 -0.01 -0.02 -0.02 0.01 22 1 0.03 -0.07 0.11 0.00 0.01 -0.01 -0.04 0.01 0.01 23 6 0.02 0.02 -0.01 0.00 0.01 0.00 -0.05 0.01 -0.01 24 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.04 -0.04 0.02 25 6 0.04 -0.02 0.00 -0.01 0.00 -0.01 -0.01 -0.03 0.01 26 6 0.06 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 27 6 0.01 0.02 -0.01 -0.01 0.00 -0.01 -0.04 0.01 0.00 28 1 0.02 0.01 -0.02 0.00 0.01 0.00 -0.03 0.02 0.00 29 1 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.02 30 1 0.09 -0.03 -0.01 -0.02 0.00 -0.01 0.03 -0.02 0.01 31 1 0.02 0.05 -0.01 -0.01 -0.01 -0.01 -0.05 0.03 0.01 32 1 -0.01 -0.02 -0.04 -0.02 0.00 -0.01 -0.03 -0.04 0.02 33 8 0.02 0.02 -0.01 0.00 0.01 -0.01 -0.05 -0.01 0.01 34 8 0.00 -0.04 0.01 0.00 -0.04 0.01 -0.03 -0.02 0.02 35 8 0.06 -0.03 -0.02 -0.04 0.02 -0.01 0.04 -0.06 -0.02 36 1 -0.05 0.04 0.00 -0.06 0.02 -0.01 0.09 -0.11 -0.05 37 8 0.10 0.07 -0.01 -0.03 -0.01 -0.02 0.05 0.07 0.01 38 1 0.07 0.11 -0.01 -0.02 -0.01 -0.01 0.01 0.10 0.00 39 6 0.01 0.02 0.01 -0.01 0.01 0.00 -0.02 0.00 0.00 40 8 0.01 0.02 0.02 -0.01 0.01 0.00 0.02 0.06 0.02 41 8 0.00 0.02 0.03 -0.02 0.02 0.01 0.01 -0.06 -0.01 42 6 -0.03 0.01 -0.04 0.06 -0.01 -0.02 -0.04 0.01 0.01 43 6 -0.03 -0.02 0.00 0.05 0.10 -0.05 0.02 -0.04 0.00 44 6 -0.03 -0.01 0.02 -0.04 0.06 -0.05 0.02 -0.02 0.02 45 6 -0.03 0.03 0.01 -0.04 0.00 -0.01 0.01 0.00 0.01 46 6 -0.02 0.02 0.01 0.01 -0.03 0.02 -0.04 0.00 0.02 47 1 -0.04 0.01 -0.05 -0.05 -0.04 -0.11 -0.02 0.03 0.02 48 1 0.00 -0.01 0.00 -0.06 0.07 -0.07 0.01 -0.03 0.04 49 1 0.01 0.01 -0.03 -0.06 -0.04 -0.04 0.04 -0.01 -0.01 50 1 -0.04 0.05 0.01 0.01 -0.05 0.02 -0.04 0.01 0.02 51 1 -0.05 -0.04 0.01 -0.09 0.09 -0.04 0.08 -0.05 0.00 52 8 0.00 -0.03 -0.04 0.22 -0.04 -0.12 -0.06 0.02 0.03 53 8 -0.01 0.01 0.01 0.12 0.27 0.06 0.00 -0.12 -0.04 54 8 -0.08 -0.03 0.01 -0.10 0.07 -0.08 0.02 0.01 0.02 55 1 -0.08 -0.04 -0.02 -0.08 0.18 -0.16 0.02 0.00 0.01 56 8 -0.07 0.10 -0.03 -0.07 0.03 -0.04 0.00 0.05 -0.01 57 1 -0.07 0.11 -0.06 -0.07 0.04 -0.06 0.00 0.02 0.00 58 6 -0.04 0.03 -0.03 0.03 0.01 0.05 -0.01 0.00 -0.01 59 8 -0.04 0.06 -0.01 -0.03 -0.01 0.07 0.00 0.01 -0.02 60 8 -0.05 0.00 -0.01 0.01 0.03 0.05 -0.01 0.00 -0.02 61 6 0.05 0.04 0.01 -0.02 -0.03 -0.07 0.01 0.01 0.02 62 1 0.09 0.08 0.00 -0.03 -0.11 -0.10 0.02 0.03 0.02 63 1 0.07 0.04 0.01 0.01 0.07 -0.12 -0.01 -0.01 0.03 64 1 0.05 -0.03 0.02 -0.02 -0.07 -0.10 0.01 0.02 0.03 65 6 0.00 0.00 0.00 0.02 -0.04 0.02 0.06 -0.01 -0.04 66 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.09 0.06 0.06 67 6 0.00 0.00 0.01 0.02 0.00 -0.01 0.04 0.07 0.02 68 6 0.03 -0.01 0.01 0.03 0.01 -0.02 0.03 0.05 0.05 69 6 -0.01 0.00 0.01 0.02 0.03 0.05 0.06 0.01 -0.02 70 1 -0.01 -0.01 0.00 0.07 0.01 -0.04 0.03 0.14 -0.06 71 1 0.00 0.01 0.02 0.01 -0.02 -0.01 0.05 0.15 0.00 72 1 0.06 0.02 -0.02 0.09 0.05 -0.09 -0.01 0.01 0.09 73 1 0.00 -0.01 0.01 0.08 -0.03 0.10 0.05 0.09 -0.07 74 1 0.00 0.00 0.00 0.04 0.01 0.01 0.13 0.17 0.13 75 8 0.00 0.00 0.00 0.02 -0.05 0.03 0.12 -0.07 0.15 76 8 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 0.09 -0.06 77 1 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.03 0.01 -0.16 78 8 0.00 -0.01 -0.01 0.04 0.02 0.04 -0.03 0.04 -0.07 79 1 0.05 0.01 0.04 0.08 0.07 0.09 -0.09 -0.04 -0.14 80 8 0.08 -0.05 0.05 0.13 -0.12 0.06 -0.05 0.23 0.02 81 1 0.05 -0.09 0.07 0.08 -0.15 0.14 0.00 0.23 -0.05 82 6 0.01 0.00 0.00 -0.12 -0.08 -0.01 -0.05 -0.09 -0.12 83 8 0.03 0.00 0.00 -0.23 -0.10 0.03 -0.14 -0.15 -0.03 84 8 0.01 -0.01 0.00 -0.13 -0.07 -0.01 -0.08 -0.06 -0.12 85 1 0.02 0.01 0.00 -0.01 0.01 0.00 0.00 0.10 0.01 86 6 -0.01 0.00 0.00 0.11 -0.06 0.06 0.08 -0.03 0.17 87 1 -0.02 0.02 -0.01 0.22 -0.22 0.17 0.14 -0.03 0.24 88 1 -0.03 0.00 0.00 0.21 -0.10 0.10 0.17 -0.16 0.31 89 1 -0.02 -0.03 0.01 0.19 0.18 -0.05 0.12 0.22 0.13 40 41 42 A A A Frequencies -- 228.2348 234.0849 240.4886 Red. masses -- 4.7659 2.0200 3.7922 Frc consts -- 0.1463 0.0652 0.1292 IR Inten -- 2.1420 25.3248 18.9603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 2 6 0.04 0.06 0.02 0.00 -0.03 -0.01 -0.03 -0.03 0.00 3 6 0.01 0.04 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.02 4 6 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 0.02 5 6 -0.01 -0.02 0.02 -0.02 0.01 -0.01 -0.02 0.00 -0.01 6 1 0.04 0.05 0.00 -0.05 -0.03 -0.03 -0.04 -0.03 0.00 7 1 0.06 0.00 0.00 -0.03 0.01 0.00 -0.05 0.00 0.01 8 1 -0.01 -0.04 0.03 -0.02 0.01 0.00 -0.03 0.00 -0.01 9 1 0.07 0.07 0.00 0.04 -0.05 -0.03 -0.04 -0.05 0.01 10 8 -0.03 0.03 0.02 -0.02 -0.02 -0.04 -0.02 -0.01 -0.01 11 8 0.05 0.07 0.05 0.01 -0.02 0.07 -0.03 -0.04 -0.02 12 8 -0.04 -0.01 0.01 0.04 0.00 -0.03 0.03 -0.03 0.00 13 1 -0.38 -0.15 0.20 0.63 0.24 -0.31 0.25 0.05 -0.09 14 8 -0.06 -0.02 0.03 0.03 0.02 -0.02 0.06 0.01 -0.02 15 1 -0.05 -0.01 0.02 0.01 0.01 0.00 0.08 0.01 -0.01 16 6 -0.06 -0.01 0.02 0.01 0.01 0.00 -0.01 0.01 0.01 17 8 -0.04 -0.03 0.00 0.01 0.01 0.02 0.00 0.01 0.01 18 8 -0.06 0.00 0.02 0.01 0.02 0.01 0.00 0.03 0.01 19 6 0.07 0.01 -0.02 -0.03 0.00 0.00 -0.01 0.01 0.00 20 1 0.08 0.05 -0.01 -0.04 0.01 -0.01 -0.02 0.02 0.00 21 1 0.08 0.07 -0.01 -0.03 -0.04 -0.01 -0.01 0.00 0.00 22 1 0.12 -0.06 -0.03 -0.05 0.02 -0.01 -0.02 0.02 0.00 23 6 0.13 -0.02 -0.01 -0.02 -0.03 0.04 -0.03 0.00 -0.02 24 6 0.09 0.05 -0.08 0.02 0.06 -0.01 0.01 -0.01 -0.05 25 6 0.05 0.02 -0.05 0.02 0.06 0.01 0.01 -0.03 -0.02 26 6 0.04 -0.01 -0.03 0.01 0.00 0.03 0.00 -0.02 0.00 27 6 0.11 -0.02 -0.02 0.00 -0.03 0.07 -0.03 -0.02 0.01 28 1 0.07 -0.05 -0.03 -0.06 -0.03 0.03 -0.06 0.00 -0.02 29 1 0.05 -0.08 -0.07 0.04 0.02 0.01 0.02 -0.06 -0.02 30 1 -0.02 0.06 -0.02 -0.01 -0.04 -0.01 0.01 -0.06 -0.02 31 1 0.12 -0.06 -0.04 -0.01 -0.03 0.08 -0.04 0.00 0.01 32 1 0.06 0.04 -0.13 0.00 0.08 0.02 0.00 -0.02 -0.08 33 8 0.13 0.06 -0.08 -0.01 -0.01 0.00 0.00 0.03 -0.06 34 8 0.05 0.02 -0.03 0.03 0.01 -0.04 -0.02 -0.01 0.02 35 8 -0.04 0.06 0.04 -0.03 0.10 0.01 0.01 -0.03 -0.05 36 1 -0.26 0.26 0.12 -0.41 0.35 0.08 -0.53 0.31 0.05 37 8 -0.04 -0.15 0.02 0.03 0.03 0.03 0.07 0.05 0.03 38 1 0.03 -0.23 0.03 0.01 0.04 0.02 0.03 0.08 0.01 39 6 0.05 0.00 0.00 -0.01 -0.04 0.00 -0.02 0.00 -0.01 40 8 -0.04 -0.14 -0.04 0.00 -0.04 -0.02 -0.01 0.01 0.00 41 8 -0.01 0.13 0.03 0.01 -0.03 -0.04 -0.02 -0.02 -0.01 42 6 0.01 -0.02 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.03 43 6 -0.01 -0.04 0.00 -0.02 0.01 0.01 0.08 -0.04 -0.04 44 6 -0.02 0.00 0.04 -0.01 0.01 0.00 0.03 -0.01 0.04 45 6 -0.01 0.03 0.04 -0.01 -0.01 -0.01 0.03 0.04 0.08 46 6 0.05 0.02 0.00 0.02 0.00 -0.04 0.01 0.02 0.09 47 1 0.03 -0.04 0.02 0.04 -0.02 0.01 -0.03 0.00 0.00 48 1 0.04 -0.02 0.03 -0.01 0.01 -0.01 0.08 -0.02 0.04 49 1 0.02 0.01 0.01 -0.03 0.01 0.02 0.06 -0.01 0.02 50 1 0.07 0.05 -0.01 0.03 -0.01 -0.05 0.04 0.07 0.08 51 1 0.03 -0.05 0.00 -0.02 0.01 0.01 0.14 -0.06 -0.03 52 8 -0.02 -0.03 0.01 -0.02 0.01 0.01 0.08 -0.04 -0.01 53 8 -0.03 -0.06 -0.05 -0.02 0.01 0.01 0.06 -0.07 -0.08 54 8 -0.13 -0.01 0.00 -0.02 -0.01 0.00 -0.09 0.03 -0.02 55 1 -0.13 -0.02 -0.08 -0.02 -0.02 0.00 -0.09 0.04 -0.12 56 8 -0.07 0.07 0.00 -0.03 -0.08 0.01 0.01 0.18 0.03 57 1 -0.08 0.12 -0.06 -0.03 0.05 -0.06 0.00 0.27 -0.04 58 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.03 -0.03 0.02 59 8 0.00 -0.03 -0.01 0.00 0.00 0.00 0.03 -0.05 0.01 60 8 -0.01 -0.04 -0.01 0.00 -0.01 0.00 0.04 -0.03 0.01 61 6 0.00 -0.03 0.03 0.00 0.00 0.00 -0.02 -0.04 0.01 62 1 0.01 0.00 0.03 0.00 -0.01 -0.01 -0.04 -0.06 0.01 63 1 0.00 -0.05 0.04 0.00 0.00 -0.01 -0.04 -0.05 0.01 64 1 0.01 -0.02 0.04 0.00 -0.01 -0.01 -0.03 0.00 0.00 65 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.03 -0.01 0.03 66 6 0.02 0.02 0.03 0.00 0.01 0.00 -0.01 -0.01 0.00 67 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 68 6 0.00 0.01 0.01 0.00 0.01 0.00 -0.02 -0.01 0.01 69 6 -0.02 0.00 -0.03 -0.01 0.01 0.00 0.03 -0.03 -0.02 70 1 -0.04 0.05 0.00 -0.01 0.02 -0.01 0.03 -0.06 0.05 71 1 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 72 1 0.00 0.02 0.01 0.01 0.02 -0.01 -0.05 -0.04 0.05 73 1 -0.04 0.03 -0.06 0.00 0.00 0.00 -0.02 0.00 -0.05 74 1 0.03 0.06 0.06 0.01 0.01 0.01 -0.03 -0.02 0.00 75 8 0.02 -0.02 0.07 0.00 -0.01 0.02 0.02 0.02 -0.04 76 8 0.00 0.04 -0.01 0.01 0.01 0.00 -0.02 -0.02 0.00 77 1 0.00 0.02 -0.05 0.00 0.01 -0.01 -0.01 -0.01 0.00 78 8 -0.01 0.01 -0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 79 1 0.00 -0.01 -0.02 0.01 0.01 0.01 -0.06 -0.05 -0.05 80 8 0.00 0.04 0.02 0.02 -0.01 0.01 -0.08 0.07 -0.03 81 1 0.00 0.03 0.02 0.01 -0.01 0.03 -0.04 0.09 -0.08 82 6 -0.01 -0.02 -0.05 0.00 -0.01 -0.03 0.00 0.03 0.09 83 8 0.00 -0.04 -0.02 0.01 -0.02 -0.01 -0.04 0.06 0.05 84 8 -0.01 -0.01 -0.05 0.01 -0.01 -0.03 -0.04 0.02 0.09 85 1 0.03 -0.25 -0.03 -0.01 -0.05 0.01 -0.01 0.02 -0.02 86 6 0.01 0.00 0.06 0.00 0.00 0.03 0.01 -0.01 -0.09 87 1 0.01 0.05 0.06 0.00 0.03 0.03 0.03 -0.13 -0.09 88 1 0.01 -0.04 0.11 0.00 -0.02 0.06 0.02 0.07 -0.19 89 1 0.01 0.04 0.06 0.00 0.01 0.04 0.03 -0.05 -0.12 43 44 45 A A A Frequencies -- 249.8964 260.1366 266.4279 Red. masses -- 2.4992 5.7477 2.2107 Frc consts -- 0.0920 0.2292 0.0925 IR Inten -- 76.2275 24.7661 83.9898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.02 2 6 -0.01 -0.05 0.01 -0.03 -0.02 -0.01 0.03 0.00 0.01 3 6 -0.02 -0.03 0.03 -0.01 -0.01 0.02 0.01 0.00 -0.01 4 6 -0.02 0.01 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 5 6 -0.05 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 6 1 -0.08 -0.05 -0.01 -0.02 -0.02 0.02 0.01 0.00 -0.02 7 1 -0.07 0.01 0.01 -0.03 -0.01 0.00 0.02 0.01 0.00 8 1 -0.05 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 9 1 0.02 -0.08 0.00 -0.08 -0.02 0.02 0.07 -0.01 -0.02 10 8 -0.04 -0.02 -0.03 0.00 -0.01 0.01 0.00 0.00 -0.03 11 8 0.00 -0.04 0.04 -0.04 -0.04 -0.07 0.03 0.05 0.06 12 8 0.04 -0.05 0.00 0.01 -0.01 0.01 -0.02 0.00 0.00 13 1 0.59 0.15 -0.23 -0.08 -0.06 0.06 0.19 0.08 -0.10 14 8 0.06 0.02 -0.02 0.04 0.00 -0.01 -0.03 0.01 0.01 15 1 0.07 0.02 0.00 0.09 0.01 -0.02 -0.09 -0.02 0.03 16 6 -0.03 0.02 0.01 0.00 0.01 0.00 0.02 -0.01 -0.01 17 8 -0.01 0.01 0.03 0.00 0.01 0.00 0.01 0.00 0.00 18 8 -0.02 0.04 0.03 0.00 0.02 0.00 0.02 -0.01 0.00 19 6 -0.01 0.03 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 20 1 -0.02 0.06 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 21 1 0.00 0.01 -0.02 -0.01 0.01 0.01 -0.01 -0.03 0.00 22 1 0.00 0.02 -0.02 -0.01 0.01 0.01 -0.02 0.00 0.00 23 6 0.04 0.03 0.02 -0.02 0.00 -0.03 -0.04 -0.03 -0.01 24 6 0.01 -0.03 -0.01 0.00 0.00 -0.03 0.00 0.03 -0.03 25 6 -0.01 -0.06 0.02 0.00 -0.03 -0.02 0.01 0.03 -0.01 26 6 0.00 -0.05 -0.01 0.00 -0.01 0.00 0.01 0.04 0.00 27 6 0.01 -0.04 0.03 -0.03 0.00 -0.03 0.00 0.02 0.02 28 1 -0.01 0.04 0.02 -0.02 0.00 -0.03 -0.06 -0.05 -0.02 29 1 0.01 -0.02 0.03 0.00 -0.04 -0.02 0.00 0.01 -0.02 30 1 0.05 -0.08 0.00 0.00 -0.03 -0.01 -0.02 0.06 0.00 31 1 0.01 -0.07 0.02 -0.03 0.02 -0.03 -0.03 0.01 0.05 32 1 0.04 -0.08 -0.08 0.04 -0.03 -0.04 0.02 0.03 -0.01 33 8 0.03 0.10 -0.02 0.00 0.01 -0.04 -0.02 -0.01 -0.04 34 8 0.01 -0.01 0.01 -0.02 0.09 0.03 0.00 0.08 -0.03 35 8 0.03 -0.08 -0.02 0.04 -0.06 -0.03 -0.04 0.04 0.09 36 1 0.45 -0.39 -0.12 -0.30 0.16 0.03 0.77 -0.43 -0.04 37 8 -0.02 -0.02 -0.12 0.05 0.04 0.03 0.01 0.02 0.05 38 1 -0.05 0.01 -0.12 0.03 0.06 0.02 0.03 -0.01 0.05 39 6 0.03 0.05 0.02 -0.02 -0.01 -0.01 -0.03 -0.06 -0.02 40 8 -0.01 -0.01 0.01 -0.01 0.01 0.00 -0.01 -0.04 -0.02 41 8 -0.01 0.13 0.04 -0.01 -0.03 0.00 0.00 -0.10 -0.05 42 6 0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 -0.01 0.01 43 6 -0.01 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 44 6 0.00 0.00 0.00 0.04 0.02 -0.01 0.00 0.01 0.02 45 6 0.00 0.00 0.00 0.05 0.06 0.04 0.01 0.04 0.02 46 6 0.00 0.00 0.01 0.00 0.05 0.06 0.02 0.03 0.00 47 1 0.00 0.00 0.00 -0.05 -0.01 -0.01 -0.01 -0.03 0.00 48 1 0.00 0.00 0.00 0.07 0.00 0.02 0.04 0.00 0.02 49 1 0.01 -0.01 -0.02 0.01 0.05 0.06 0.04 0.02 -0.01 50 1 0.00 -0.01 0.01 0.01 0.09 0.06 0.05 0.04 -0.01 51 1 -0.01 -0.01 0.00 -0.06 0.00 0.00 0.00 -0.02 0.01 52 8 0.00 -0.01 0.00 0.03 -0.04 -0.01 0.01 -0.02 0.00 53 8 -0.01 0.00 0.00 -0.03 0.07 0.01 0.00 0.01 -0.01 54 8 0.00 0.00 0.00 0.05 0.03 0.00 -0.06 0.01 0.00 55 1 0.00 0.00 0.00 0.04 0.01 0.01 -0.06 0.02 -0.05 56 8 0.00 0.03 -0.01 0.18 0.12 0.07 0.00 0.09 0.00 57 1 0.00 -0.08 0.03 0.18 0.14 0.13 0.00 -0.09 0.08 58 6 -0.01 0.00 -0.01 0.01 -0.06 0.00 0.00 -0.03 0.00 59 8 -0.01 0.01 -0.01 0.02 -0.08 -0.01 0.01 -0.04 0.00 60 8 -0.01 0.01 -0.01 0.03 -0.08 -0.01 0.02 -0.04 -0.01 61 6 0.02 0.01 0.01 -0.03 -0.07 0.03 -0.01 -0.04 0.02 62 1 0.03 0.03 0.01 -0.04 -0.06 0.04 -0.01 -0.03 0.03 63 1 0.02 0.00 0.02 -0.05 -0.10 0.05 -0.02 -0.06 0.03 64 1 0.02 -0.01 0.02 -0.03 -0.02 0.03 -0.01 -0.02 0.03 65 6 -0.01 0.00 0.00 -0.08 0.05 -0.03 0.00 0.00 0.00 66 6 0.00 0.00 0.00 -0.03 0.02 0.05 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 0.00 68 6 0.00 0.00 0.00 -0.05 -0.01 -0.01 0.00 0.00 -0.01 69 6 -0.01 0.00 0.00 -0.08 0.02 0.01 0.00 0.00 0.00 70 1 -0.01 0.01 0.00 -0.09 0.15 -0.06 0.00 0.00 0.01 71 1 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.00 0.00 -0.01 72 1 0.00 0.00 0.00 -0.02 0.04 -0.04 0.00 0.00 0.00 73 1 -0.01 0.00 0.00 -0.08 0.00 0.02 0.00 0.00 0.00 74 1 0.00 0.00 0.01 -0.02 0.06 0.08 0.00 0.00 0.00 75 8 0.00 0.00 0.01 -0.06 -0.02 0.12 0.00 0.00 0.00 76 8 0.00 0.01 0.00 -0.02 0.06 0.02 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 78 8 0.00 0.00 0.00 -0.02 0.01 0.08 0.00 0.01 0.01 79 1 0.01 0.00 0.01 -0.02 0.08 0.10 0.00 0.01 0.01 80 8 0.00 -0.01 0.00 0.01 -0.22 -0.03 0.00 -0.01 -0.01 81 1 0.00 -0.01 0.00 -0.03 -0.23 0.02 0.00 -0.02 -0.01 82 6 0.00 0.00 -0.01 -0.01 0.01 -0.15 0.00 0.00 0.01 83 8 0.01 0.00 -0.01 0.08 -0.02 -0.11 0.00 0.00 0.00 84 8 0.01 0.00 -0.01 0.06 0.03 -0.16 0.00 0.00 0.01 85 1 0.03 -0.07 -0.01 -0.01 0.02 -0.02 -0.02 -0.02 -0.01 86 6 0.00 0.01 0.01 -0.02 0.11 0.11 0.00 0.00 0.00 87 1 -0.01 0.02 0.01 -0.06 0.31 0.09 0.00 -0.01 0.00 88 1 -0.01 0.00 0.02 -0.05 -0.03 0.26 0.00 0.00 -0.01 89 1 -0.01 0.01 0.01 -0.06 0.15 0.17 0.00 -0.01 -0.01 46 47 48 A A A Frequencies -- 277.2425 281.2584 283.4883 Red. masses -- 6.0597 4.0665 6.0318 Frc consts -- 0.2744 0.1895 0.2856 IR Inten -- 5.5844 22.0931 4.3526 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 0.01 2 6 0.01 0.00 0.00 0.09 0.03 0.03 -0.01 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.03 0.03 -0.04 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.07 0.03 -0.01 -0.01 -0.01 0.00 8 1 0.00 0.00 0.00 0.03 -0.01 0.01 0.00 0.00 -0.01 9 1 0.02 0.00 0.00 0.20 -0.02 -0.03 -0.03 0.01 0.00 10 8 0.00 0.00 -0.01 -0.01 0.03 -0.06 0.00 0.00 0.01 11 8 0.01 0.01 0.02 0.10 0.14 0.15 -0.02 -0.03 -0.02 12 8 -0.01 -0.01 0.01 -0.06 -0.05 0.04 0.02 0.02 -0.01 13 1 0.07 0.01 -0.02 0.48 0.16 -0.20 -0.11 -0.03 0.04 14 8 0.00 0.00 0.00 -0.07 0.01 0.02 0.01 0.00 0.00 15 1 -0.02 -0.01 0.01 -0.27 -0.06 0.10 0.04 0.01 -0.02 16 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 19 6 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 20 1 0.01 0.01 0.00 0.01 0.03 -0.01 0.00 -0.01 0.00 21 1 0.01 0.01 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.01 0.00 -0.01 0.03 -0.02 -0.03 -0.01 0.00 0.00 23 6 0.02 -0.01 -0.01 -0.03 0.02 -0.03 0.00 0.00 0.01 24 6 -0.02 0.00 -0.03 -0.03 -0.05 -0.02 0.02 0.00 0.02 25 6 0.00 -0.01 -0.01 -0.02 -0.01 -0.04 0.00 0.01 0.01 26 6 0.01 0.01 0.00 -0.03 0.04 -0.04 0.00 -0.01 0.01 27 6 0.01 0.00 0.00 0.03 0.03 0.01 -0.01 -0.01 0.01 28 1 -0.01 -0.03 -0.02 -0.03 0.06 -0.01 0.01 0.01 0.02 29 1 0.00 -0.01 -0.01 -0.05 -0.03 -0.06 0.01 0.01 0.02 30 1 0.00 0.01 0.00 -0.07 0.11 -0.01 0.02 -0.03 0.01 31 1 0.01 -0.01 0.00 -0.02 -0.05 0.06 0.00 0.00 0.00 32 1 -0.02 -0.02 -0.07 -0.06 -0.03 -0.01 0.01 0.02 0.04 33 8 0.01 0.05 -0.03 -0.01 -0.09 -0.02 0.00 -0.01 0.02 34 8 -0.05 0.04 0.02 -0.04 -0.09 0.01 0.03 -0.04 -0.01 35 8 0.08 -0.06 -0.01 0.09 -0.09 0.02 -0.07 0.06 0.00 36 1 -0.23 0.16 0.06 -0.33 0.25 0.14 0.17 -0.12 -0.06 37 8 0.00 -0.01 0.02 -0.15 -0.11 -0.04 0.02 0.02 -0.01 38 1 0.01 -0.02 0.01 -0.08 -0.19 -0.05 0.01 0.04 0.00 39 6 0.02 -0.02 0.00 -0.02 0.03 -0.03 0.00 0.01 0.01 40 8 0.00 -0.05 -0.01 0.02 0.11 0.04 0.00 0.01 0.00 41 8 0.01 0.01 0.00 0.00 -0.04 -0.02 0.00 0.01 0.01 42 6 -0.08 0.00 0.03 -0.01 0.01 0.01 0.05 0.00 0.01 43 6 -0.07 0.01 0.00 0.02 -0.01 -0.01 0.06 -0.06 -0.01 44 6 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.01 -0.04 0.03 45 6 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.00 -0.03 0.00 46 6 -0.05 0.02 0.02 -0.03 -0.01 0.03 0.03 -0.02 -0.02 47 1 -0.05 0.02 0.06 -0.03 0.03 -0.01 0.06 0.00 0.02 48 1 -0.02 0.00 0.00 -0.02 -0.01 0.00 0.02 -0.04 0.04 49 1 -0.06 0.03 0.03 -0.01 -0.02 0.00 0.06 -0.03 -0.03 50 1 -0.06 0.03 0.02 -0.03 0.00 0.03 0.04 -0.05 -0.02 51 1 -0.06 0.04 -0.01 0.02 0.00 -0.01 0.14 -0.06 -0.01 52 8 -0.12 0.04 0.06 0.02 0.00 -0.01 0.02 -0.01 0.02 53 8 -0.06 -0.01 0.00 0.02 -0.01 0.00 0.03 -0.13 -0.07 54 8 0.06 0.04 -0.01 0.04 0.01 0.00 -0.05 -0.02 0.01 55 1 0.05 -0.01 0.05 0.04 0.01 0.02 -0.04 0.01 -0.05 56 8 0.11 0.02 0.03 0.03 0.05 0.00 -0.12 -0.05 -0.04 57 1 0.11 0.05 0.10 0.03 0.07 0.01 -0.12 -0.05 -0.11 58 6 -0.05 -0.04 -0.03 0.00 0.02 0.01 0.02 0.04 0.01 59 8 -0.01 -0.04 -0.06 0.01 0.02 0.01 0.00 0.05 0.01 60 8 -0.02 -0.07 -0.06 0.00 0.02 0.01 0.00 0.08 0.01 61 6 0.01 -0.04 0.06 0.00 0.02 -0.02 0.02 0.04 -0.02 62 1 0.03 0.04 0.08 -0.01 0.00 -0.02 0.02 0.03 -0.02 63 1 -0.01 -0.12 0.10 0.00 0.03 -0.02 0.03 0.07 -0.03 64 1 0.01 -0.03 0.09 0.00 0.03 -0.02 0.02 0.03 -0.02 65 6 0.02 -0.04 0.01 0.01 0.01 0.00 0.07 0.01 0.00 66 6 0.04 0.05 -0.11 0.00 0.00 0.02 0.05 0.02 0.06 67 6 0.02 0.18 -0.06 0.01 -0.01 0.02 0.07 0.08 0.06 68 6 0.04 0.13 -0.04 0.00 -0.01 0.01 0.04 0.02 0.03 69 6 -0.02 0.07 0.00 0.01 -0.01 0.01 0.03 0.00 0.00 70 1 0.01 -0.12 0.04 0.01 0.03 -0.01 0.04 0.06 0.01 71 1 0.01 0.16 -0.04 0.01 0.01 0.01 0.08 0.17 0.03 72 1 0.07 0.12 -0.09 -0.01 -0.01 0.03 -0.01 0.02 0.10 73 1 0.03 0.14 -0.03 0.01 0.00 0.00 0.01 0.11 -0.07 74 1 0.11 0.01 -0.18 -0.01 0.02 0.05 0.05 0.11 0.14 75 8 0.04 0.03 -0.11 0.02 -0.01 0.02 0.13 -0.01 0.05 76 8 -0.02 -0.07 -0.01 -0.02 0.00 -0.01 -0.14 -0.02 -0.08 77 1 -0.04 0.01 0.09 -0.03 -0.02 -0.04 -0.20 -0.10 -0.18 78 8 0.01 0.24 0.13 -0.02 -0.01 0.02 -0.13 0.07 0.21 79 1 -0.02 0.38 0.16 -0.07 -0.01 -0.01 -0.40 0.22 0.10 80 8 0.09 -0.06 -0.08 -0.02 -0.04 -0.03 -0.03 -0.24 -0.20 81 1 0.06 -0.04 -0.02 -0.01 -0.03 -0.04 0.00 -0.17 -0.23 82 6 0.01 -0.08 0.09 0.00 0.01 -0.02 0.01 0.03 -0.01 83 8 -0.05 -0.09 0.08 0.00 0.02 -0.02 -0.02 0.04 -0.01 84 8 -0.03 -0.12 0.09 0.00 0.02 -0.02 -0.03 0.06 -0.01 85 1 0.02 -0.09 -0.01 -0.02 0.19 0.01 -0.01 0.02 0.01 86 6 0.02 -0.15 -0.01 0.00 0.03 0.00 0.01 0.05 -0.02 87 1 0.04 -0.25 0.01 0.00 0.04 0.00 0.02 0.03 -0.01 88 1 0.04 -0.09 -0.08 0.00 0.02 0.02 0.02 0.05 -0.02 89 1 0.04 -0.16 -0.04 0.00 0.04 0.00 0.01 0.07 -0.03 49 50 51 A A A Frequencies -- 296.1702 303.1335 307.3298 Red. masses -- 6.4295 4.9040 5.2026 Frc consts -- 0.3323 0.2655 0.2895 IR Inten -- 10.6712 0.8156 20.6246 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.06 -0.06 0.07 0.02 0.01 -0.03 2 6 -0.01 0.01 -0.01 -0.04 -0.01 -0.02 0.01 0.01 0.01 3 6 -0.01 0.01 -0.02 -0.01 -0.03 -0.01 -0.02 0.03 -0.02 4 6 0.00 -0.01 -0.01 0.00 -0.06 0.00 -0.03 0.02 -0.01 5 6 0.00 -0.01 0.00 -0.05 -0.08 0.09 -0.02 0.03 -0.06 6 1 0.01 0.01 0.00 0.02 -0.03 0.01 -0.01 0.02 0.00 7 1 0.01 -0.02 -0.01 0.03 -0.10 -0.03 -0.04 0.03 0.00 8 1 0.00 0.00 0.00 -0.04 -0.12 0.12 -0.03 0.06 -0.11 9 1 0.00 0.05 -0.01 -0.04 -0.02 -0.01 0.06 0.09 -0.02 10 8 0.00 -0.01 0.02 -0.07 -0.08 0.03 0.03 0.00 0.04 11 8 -0.01 -0.01 0.04 -0.05 0.08 -0.01 0.02 -0.08 0.11 12 8 0.04 0.07 -0.04 -0.05 -0.02 0.01 0.14 0.16 -0.10 13 1 -0.30 -0.04 0.08 -0.07 -0.02 0.00 -0.47 -0.05 0.13 14 8 -0.01 -0.01 -0.01 0.04 -0.06 -0.02 -0.05 0.03 0.00 15 1 0.03 0.01 -0.04 0.28 0.04 -0.13 -0.06 0.04 -0.03 16 6 0.04 0.00 -0.01 0.09 0.05 -0.02 0.01 -0.03 -0.01 17 8 0.04 0.00 -0.02 0.12 0.04 -0.06 0.01 -0.03 0.01 18 8 0.05 0.03 -0.02 0.11 0.28 -0.02 0.01 -0.07 0.00 19 6 -0.04 -0.04 0.01 -0.19 -0.11 0.06 0.02 -0.02 -0.01 20 1 -0.05 -0.10 0.01 -0.22 -0.31 0.05 0.02 -0.01 -0.01 21 1 -0.06 -0.09 0.02 -0.24 -0.28 0.08 0.02 -0.03 -0.02 22 1 -0.10 0.02 0.04 -0.37 0.11 0.15 0.02 -0.03 -0.02 23 6 -0.03 -0.05 0.02 0.01 0.01 -0.01 -0.08 0.00 0.04 24 6 -0.08 0.06 -0.03 0.03 0.00 0.00 0.02 -0.01 0.00 25 6 0.03 0.09 0.07 0.03 0.03 -0.02 0.02 -0.01 0.07 26 6 0.00 0.03 0.05 0.02 0.03 -0.03 -0.01 -0.06 0.06 27 6 0.00 -0.01 0.05 0.02 0.04 -0.04 -0.02 -0.06 0.13 28 1 -0.12 -0.15 -0.03 0.05 0.02 -0.01 -0.15 0.05 0.06 29 1 0.06 0.09 0.09 0.01 0.01 -0.04 0.08 0.00 0.11 30 1 0.01 0.01 0.05 -0.01 0.08 -0.02 0.04 -0.13 0.04 31 1 -0.02 0.05 0.09 0.03 0.06 -0.06 -0.05 -0.04 0.17 32 1 -0.21 0.06 -0.18 0.00 0.04 0.03 0.03 -0.01 0.01 33 8 -0.07 0.25 -0.07 0.03 -0.07 0.01 -0.05 0.03 -0.01 34 8 -0.09 -0.23 0.05 0.04 -0.05 -0.02 0.05 -0.06 -0.06 35 8 0.11 0.05 0.07 0.03 0.02 0.06 0.03 0.01 0.00 36 1 0.06 0.09 0.09 0.08 0.06 0.08 0.03 -0.05 -0.03 37 8 -0.07 -0.01 -0.05 -0.05 -0.07 -0.03 -0.07 -0.03 -0.14 38 1 -0.03 0.01 0.01 0.02 -0.10 0.01 -0.06 0.05 -0.06 39 6 0.01 -0.11 0.02 0.00 0.02 -0.01 -0.05 0.02 -0.01 40 8 -0.04 -0.23 -0.08 0.01 0.05 0.01 -0.01 0.07 0.01 41 8 0.02 -0.05 -0.06 0.00 0.01 0.00 -0.03 -0.03 -0.02 42 6 -0.03 0.02 0.04 0.03 -0.01 -0.02 0.05 -0.01 -0.03 43 6 0.02 0.02 -0.01 0.00 -0.02 0.00 0.02 -0.05 0.00 44 6 -0.01 -0.02 -0.05 0.01 -0.01 0.03 0.02 -0.02 0.06 45 6 -0.04 -0.05 -0.01 0.01 0.01 0.01 0.03 0.03 0.04 46 6 -0.09 -0.06 0.09 0.03 0.00 -0.01 0.05 0.01 -0.02 47 1 -0.06 0.08 0.02 0.04 -0.02 -0.01 0.05 -0.03 -0.03 48 1 -0.10 0.01 -0.03 0.02 -0.01 0.03 0.07 -0.03 0.06 49 1 -0.07 -0.08 -0.03 0.03 0.00 0.00 0.07 0.02 0.02 50 1 -0.09 -0.08 0.09 0.04 0.02 -0.01 0.08 0.06 -0.03 51 1 -0.01 0.06 -0.03 0.03 -0.04 0.01 0.09 -0.10 0.02 52 8 0.02 0.02 0.02 0.01 -0.02 -0.01 0.05 -0.05 -0.02 53 8 0.03 0.03 0.04 -0.02 -0.02 -0.04 -0.02 -0.05 -0.10 54 8 0.09 0.05 -0.03 0.00 -0.03 0.03 0.01 -0.07 0.07 55 1 0.09 0.07 0.03 -0.01 -0.05 0.03 0.00 -0.12 0.08 56 8 0.09 0.07 0.00 -0.01 0.03 0.00 -0.01 0.06 0.02 57 1 0.09 0.14 0.08 -0.01 0.02 0.00 -0.01 0.11 -0.02 58 6 -0.02 0.03 -0.01 0.01 0.01 0.00 0.04 0.01 0.03 59 8 -0.01 0.03 -0.03 0.00 0.01 0.01 0.03 0.02 0.05 60 8 -0.03 0.07 -0.03 0.00 0.01 0.02 0.03 0.00 0.05 61 6 0.03 0.03 0.02 0.00 0.01 -0.02 -0.02 0.03 -0.05 62 1 0.05 0.07 0.03 -0.01 -0.01 -0.02 -0.06 -0.05 -0.06 63 1 0.04 0.00 0.04 0.00 0.04 -0.03 -0.02 0.09 -0.08 64 1 0.03 0.00 0.03 0.00 0.01 -0.03 -0.03 0.05 -0.08 65 6 0.03 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.01 66 6 0.01 -0.02 0.03 -0.01 0.02 -0.02 -0.04 0.04 -0.04 67 6 0.02 -0.04 0.03 -0.02 0.02 -0.02 -0.05 0.05 -0.04 68 6 0.01 -0.03 0.02 -0.02 0.02 -0.02 -0.05 0.04 -0.04 69 6 0.03 -0.02 0.03 -0.03 0.01 -0.02 -0.06 0.02 -0.06 70 1 0.04 0.03 -0.02 -0.03 -0.01 0.01 -0.08 -0.02 0.03 71 1 0.02 -0.01 0.02 -0.02 0.00 -0.02 -0.05 -0.01 -0.04 72 1 -0.01 -0.04 0.05 0.00 0.02 -0.03 -0.02 0.05 -0.08 73 1 0.04 -0.04 0.04 -0.04 0.02 -0.04 -0.10 0.05 -0.08 74 1 -0.01 0.00 0.07 0.00 0.00 -0.04 0.00 0.01 -0.09 75 8 0.03 -0.02 0.02 -0.03 0.01 -0.01 -0.07 0.03 -0.02 76 8 -0.02 -0.01 -0.02 0.01 0.01 0.02 0.03 0.03 0.05 77 1 -0.03 -0.04 -0.07 0.02 0.04 0.05 0.06 0.09 0.13 78 8 -0.02 -0.06 -0.01 0.01 0.04 0.00 0.03 0.09 0.01 79 1 -0.07 -0.09 -0.05 0.07 0.06 0.05 0.17 0.14 0.12 80 8 -0.02 -0.01 -0.01 0.01 0.00 0.01 0.01 0.00 0.02 81 1 0.00 0.04 -0.02 -0.01 -0.03 0.02 -0.03 -0.08 0.04 82 6 0.00 0.03 -0.01 0.00 -0.02 0.00 -0.01 -0.03 0.00 83 8 -0.01 0.03 -0.01 0.01 -0.02 0.00 0.01 -0.03 0.00 84 8 0.00 0.05 -0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 85 1 0.01 -0.37 0.00 -0.01 0.08 0.01 -0.04 0.12 0.00 86 6 0.00 0.04 -0.01 0.00 -0.02 0.01 0.00 -0.02 0.03 87 1 0.00 0.03 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.03 88 1 0.01 0.03 -0.01 0.00 -0.02 0.02 -0.01 -0.04 0.06 89 1 0.00 0.04 -0.01 0.00 -0.02 0.02 -0.01 -0.01 0.04 52 53 54 A A A Frequencies -- 308.5160 317.4175 318.0434 Red. masses -- 5.4611 5.2374 5.0561 Frc consts -- 0.3063 0.3109 0.3013 IR Inten -- 19.6868 10.8118 17.1582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.01 2 6 0.01 0.03 0.02 -0.02 -0.04 -0.02 0.02 0.03 0.02 3 6 -0.01 0.03 -0.04 -0.02 -0.02 0.02 0.01 0.02 -0.02 4 6 -0.01 -0.01 -0.02 -0.03 0.01 0.03 0.01 0.00 -0.02 5 6 -0.02 -0.02 -0.01 -0.03 0.02 -0.01 0.00 -0.01 -0.01 6 1 0.02 0.04 -0.02 -0.05 -0.05 0.04 0.02 0.04 -0.02 7 1 0.02 -0.02 -0.03 -0.06 0.01 0.03 0.03 0.00 -0.01 8 1 -0.02 -0.02 -0.03 -0.03 0.04 -0.03 0.00 -0.01 -0.01 9 1 0.09 0.10 -0.03 -0.06 -0.03 0.00 0.07 0.04 -0.01 10 8 -0.01 -0.01 0.03 0.01 -0.03 0.01 -0.01 0.01 0.00 11 8 0.02 0.02 0.15 -0.02 -0.09 -0.07 0.02 0.04 0.09 12 8 0.08 0.13 -0.09 0.03 0.01 -0.01 0.02 0.04 -0.03 13 1 -0.38 -0.02 0.08 -0.09 -0.03 0.04 -0.07 0.01 0.01 14 8 -0.05 0.00 -0.01 0.01 0.01 0.01 -0.03 0.00 0.00 15 1 0.00 0.02 -0.06 0.22 0.10 -0.10 -0.05 0.00 -0.01 16 6 0.05 0.00 -0.02 -0.03 0.00 0.01 0.02 -0.01 -0.01 17 8 0.07 -0.02 -0.03 -0.03 0.01 0.02 0.03 -0.02 -0.01 18 8 0.06 0.07 -0.01 -0.03 -0.03 0.01 0.03 0.02 0.00 19 6 -0.07 -0.09 0.01 0.03 0.04 0.00 -0.02 -0.04 0.00 20 1 -0.09 -0.16 0.01 0.03 0.08 0.00 -0.03 -0.07 0.00 21 1 -0.09 -0.17 0.02 0.04 0.07 -0.01 -0.03 -0.08 0.00 22 1 -0.15 0.01 0.05 0.06 0.00 -0.02 -0.06 0.00 0.02 23 6 -0.02 0.00 0.06 -0.02 0.02 -0.03 -0.01 0.00 0.01 24 6 0.01 -0.03 0.00 0.05 0.03 0.01 0.01 -0.03 -0.01 25 6 -0.03 -0.08 0.03 0.08 0.07 0.02 -0.04 -0.06 -0.03 26 6 -0.02 -0.04 0.03 0.04 -0.01 0.01 -0.02 -0.02 -0.01 27 6 -0.01 -0.04 0.10 0.02 -0.01 0.00 -0.01 -0.02 0.03 28 1 -0.08 0.03 0.07 0.00 0.07 0.00 -0.04 0.01 0.02 29 1 0.00 -0.05 0.05 0.10 0.04 0.03 -0.04 -0.06 -0.03 30 1 0.02 -0.08 0.03 0.04 -0.02 0.00 -0.02 -0.03 -0.02 31 1 -0.02 -0.09 0.11 0.02 0.08 0.02 -0.03 -0.08 0.03 32 1 0.12 -0.09 0.01 -0.01 0.09 0.08 0.05 -0.06 -0.03 33 8 -0.01 0.02 0.01 0.00 -0.09 0.01 0.01 0.00 -0.01 34 8 0.00 0.19 -0.04 0.08 -0.11 -0.05 -0.01 0.07 0.04 35 8 0.06 -0.13 -0.08 0.05 0.10 0.09 -0.08 -0.04 -0.07 36 1 -0.23 -0.01 -0.06 0.13 0.10 0.10 -0.14 -0.04 -0.08 37 8 -0.02 0.00 -0.05 -0.05 -0.08 -0.10 0.04 0.03 0.04 38 1 -0.02 0.07 0.01 -0.01 -0.09 -0.07 0.03 0.05 0.05 39 6 0.01 0.02 0.02 -0.04 0.03 -0.03 0.00 0.00 0.00 40 8 0.01 0.02 0.01 0.00 0.14 0.04 0.00 0.02 0.01 41 8 0.01 0.04 -0.01 -0.03 -0.05 0.01 0.01 -0.01 -0.01 42 6 -0.04 0.00 -0.01 0.03 -0.03 0.01 0.04 -0.03 0.10 43 6 -0.03 0.05 0.02 -0.01 0.02 0.02 0.05 -0.01 -0.01 44 6 -0.01 0.05 -0.02 0.00 0.03 -0.03 0.01 -0.03 0.00 45 6 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 -0.05 -0.01 46 6 0.00 0.05 -0.07 0.06 -0.01 -0.03 0.04 -0.04 0.06 47 1 -0.01 -0.04 0.01 0.09 -0.08 0.07 0.03 -0.01 0.09 48 1 0.02 0.04 -0.04 0.03 0.02 -0.03 -0.02 -0.02 0.02 49 1 -0.01 0.07 0.02 -0.01 0.01 0.00 0.01 -0.07 -0.03 50 1 0.00 0.06 -0.07 0.09 0.02 -0.04 0.06 -0.12 0.06 51 1 -0.10 0.07 0.01 -0.07 0.08 0.00 0.09 0.01 -0.02 52 8 -0.08 0.06 0.00 -0.06 0.03 0.06 0.10 -0.05 0.08 53 8 0.00 0.04 0.11 0.00 0.00 0.10 0.03 0.03 -0.07 54 8 -0.11 0.05 -0.06 -0.11 0.09 -0.08 0.03 0.00 0.00 55 1 -0.10 0.11 -0.15 -0.10 0.14 -0.20 0.03 0.03 0.01 56 8 -0.03 -0.05 0.00 0.06 0.07 0.00 -0.03 -0.05 -0.02 57 1 -0.03 -0.07 -0.04 0.06 0.10 0.05 -0.03 -0.07 -0.05 58 6 -0.02 -0.05 0.00 -0.07 -0.03 -0.04 -0.05 0.01 -0.05 59 8 0.00 -0.06 -0.01 -0.08 -0.06 -0.06 -0.09 -0.05 -0.09 60 8 0.01 -0.11 -0.01 -0.08 0.05 -0.08 -0.06 0.25 -0.16 61 6 -0.03 -0.06 0.01 0.06 -0.10 0.11 0.12 -0.09 0.18 62 1 -0.03 -0.05 0.02 0.15 0.07 0.14 0.25 0.16 0.23 63 1 -0.05 -0.08 0.02 0.08 -0.20 0.17 0.15 -0.25 0.28 64 1 -0.02 -0.03 0.02 0.07 -0.20 0.18 0.13 -0.23 0.28 65 6 0.05 0.00 -0.01 0.02 0.00 0.00 -0.02 0.00 0.01 66 6 0.04 -0.03 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 67 6 0.06 -0.03 0.05 0.03 0.02 0.03 -0.04 -0.02 -0.04 68 6 0.05 -0.03 0.05 0.03 -0.02 0.06 -0.04 0.01 -0.05 69 6 0.06 -0.01 0.06 0.04 -0.01 0.08 -0.02 0.01 -0.05 70 1 0.08 0.02 -0.03 0.07 0.00 -0.03 -0.04 0.00 0.02 71 1 0.05 0.03 0.05 0.01 0.05 0.07 -0.03 -0.07 -0.05 72 1 0.02 -0.05 0.09 -0.01 -0.05 0.10 -0.01 0.02 -0.08 73 1 0.11 -0.04 0.09 0.08 -0.01 0.09 -0.06 -0.01 -0.05 74 1 0.00 -0.01 0.08 0.00 -0.02 -0.02 0.00 0.01 -0.01 75 8 0.07 -0.02 0.00 0.02 0.02 -0.05 -0.04 -0.02 0.04 76 8 -0.03 -0.03 -0.05 -0.02 -0.04 0.03 0.02 0.03 0.01 77 1 -0.06 -0.09 -0.12 -0.07 -0.04 0.03 0.05 0.05 0.04 78 8 -0.02 -0.07 -0.01 0.03 0.01 -0.05 0.00 0.00 0.01 79 1 -0.20 -0.13 -0.14 -0.06 -0.10 -0.15 0.17 0.08 0.14 80 8 -0.01 0.00 -0.02 -0.03 -0.02 -0.01 0.01 0.01 0.02 81 1 0.03 0.07 -0.05 0.00 0.07 -0.03 -0.02 0.03 0.07 82 6 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 83 8 -0.01 0.03 0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 84 8 0.00 0.07 0.00 0.02 -0.02 -0.01 -0.01 0.00 0.00 85 1 0.02 0.01 0.01 -0.04 0.24 0.00 0.00 0.05 -0.01 86 6 0.00 0.01 -0.03 0.00 0.02 0.01 0.00 0.00 0.00 87 1 0.01 -0.01 -0.03 0.00 0.05 0.01 0.00 0.00 0.00 88 1 0.00 0.03 -0.05 -0.01 0.00 0.04 0.00 0.00 0.00 89 1 0.01 0.00 -0.04 -0.01 0.02 0.02 0.00 0.01 0.00 55 56 57 A A A Frequencies -- 322.2598 330.7243 332.4268 Red. masses -- 5.7882 4.5600 1.2022 Frc consts -- 0.3542 0.2939 0.0783 IR Inten -- 3.1388 2.1724 174.9395 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 0.00 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 3 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.02 -0.02 4 6 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 5 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 6 1 -0.03 -0.03 0.02 0.01 0.00 0.00 0.01 0.03 -0.03 7 1 -0.03 0.01 0.02 0.00 0.00 -0.01 0.04 0.01 0.03 8 1 -0.02 0.02 -0.02 0.00 -0.01 0.00 0.02 0.02 0.03 9 1 -0.03 -0.02 0.00 0.01 0.00 0.00 0.01 0.03 -0.01 10 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 11 8 -0.01 -0.05 -0.04 0.00 0.01 0.01 0.01 0.00 0.01 12 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 13 1 -0.04 -0.02 0.02 0.00 0.00 0.00 0.09 0.02 -0.04 14 8 0.01 0.01 0.01 0.00 0.00 -0.01 -0.05 -0.03 0.05 15 1 0.14 0.06 -0.06 -0.12 -0.05 0.06 0.82 0.34 -0.43 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 19 6 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 20 1 0.01 0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 21 1 0.02 0.04 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 22 1 0.03 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 0.00 23 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 25 6 0.04 0.04 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.01 26 6 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 27 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 28 1 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 29 1 0.05 0.03 0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 30 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 31 1 0.01 0.05 0.01 0.00 -0.01 0.00 0.00 -0.01 0.02 32 1 0.00 0.04 0.04 0.00 -0.01 -0.01 0.01 -0.01 0.00 33 8 0.00 -0.04 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 34 8 0.03 -0.01 -0.03 0.00 -0.01 0.01 -0.01 0.01 0.00 35 8 0.06 0.03 0.05 -0.02 0.00 -0.01 0.01 -0.01 -0.01 36 1 0.06 0.06 0.07 -0.01 -0.02 -0.02 -0.02 0.00 -0.01 37 8 -0.03 -0.04 -0.05 0.01 0.01 0.01 -0.01 0.00 0.00 38 1 -0.01 -0.05 -0.04 0.00 0.01 0.01 -0.01 0.01 0.00 39 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.05 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 41 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 42 6 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 43 6 -0.05 0.04 0.03 0.01 0.00 0.00 0.01 0.00 0.00 44 6 -0.02 0.03 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 45 6 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 46 6 0.02 0.02 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 47 1 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.03 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 49 1 -0.02 0.04 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 50 1 0.03 0.04 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 51 1 -0.03 0.00 0.04 -0.01 0.01 -0.01 0.01 0.00 0.00 52 8 -0.03 0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.00 53 8 -0.05 0.10 -0.05 0.02 -0.02 0.04 0.00 0.00 0.00 54 8 0.05 -0.07 0.07 -0.03 0.03 -0.03 0.00 0.00 0.00 55 1 0.04 -0.11 0.16 -0.03 0.04 -0.07 0.00 0.00 0.00 56 8 0.04 0.03 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 57 1 0.04 0.04 0.05 0.00 0.00 -0.01 -0.01 -0.01 -0.01 58 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 59 8 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 60 8 -0.02 -0.03 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 61 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.03 0.00 0.03 0.01 0.00 0.00 -0.01 0.00 0.00 63 1 0.01 -0.07 0.04 0.00 0.01 0.00 0.00 0.01 0.00 64 1 0.01 -0.05 0.04 0.00 0.00 0.00 0.00 0.01 0.00 65 6 -0.01 -0.02 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 66 6 0.05 -0.06 0.02 -0.03 0.00 -0.03 0.00 0.00 0.00 67 6 0.00 -0.11 -0.05 0.02 -0.05 0.05 0.00 0.00 0.00 68 6 0.01 0.03 -0.13 0.03 -0.01 0.04 0.00 0.00 0.00 69 6 -0.04 0.02 -0.11 0.02 -0.01 0.05 0.00 0.00 0.00 70 1 -0.08 0.00 0.03 0.04 -0.06 -0.01 0.00 0.00 0.00 71 1 0.05 -0.11 -0.13 0.01 0.02 0.06 0.00 0.00 0.00 72 1 0.06 0.09 -0.18 0.00 -0.03 0.08 0.00 0.00 0.00 73 1 -0.04 -0.05 -0.07 0.03 -0.01 0.05 0.00 0.00 0.00 74 1 0.02 0.02 0.12 -0.19 -0.11 -0.02 -0.01 0.00 0.00 75 8 0.02 -0.10 0.12 -0.05 0.11 -0.18 0.00 0.01 -0.01 76 8 0.09 0.09 -0.18 0.18 0.18 -0.09 0.00 0.01 0.00 77 1 0.25 0.01 -0.29 0.54 0.24 -0.07 0.02 0.01 0.01 78 8 -0.14 -0.11 0.17 -0.16 -0.08 0.15 0.00 0.00 0.00 79 1 -0.16 0.13 0.24 -0.49 0.00 -0.03 0.00 0.00 0.01 80 8 0.10 0.09 0.02 -0.03 0.02 -0.01 0.00 0.00 0.00 81 1 0.05 0.03 0.08 0.01 0.07 -0.04 0.00 0.00 0.00 82 6 0.01 0.03 0.04 -0.01 -0.03 0.01 0.00 0.00 0.00 83 8 -0.03 0.00 0.08 0.02 -0.02 -0.04 0.00 0.00 0.00 84 8 -0.04 0.17 0.04 0.03 -0.19 0.01 0.00 -0.01 0.00 85 1 -0.02 0.09 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 86 6 0.00 -0.09 -0.09 0.00 0.04 0.07 0.00 0.01 0.00 87 1 0.01 -0.23 -0.10 -0.01 0.12 0.07 0.00 0.01 0.01 88 1 0.02 0.02 -0.21 -0.01 -0.03 0.14 0.00 0.00 0.01 89 1 0.02 -0.16 -0.12 -0.01 0.07 0.09 0.00 0.01 0.01 58 59 60 A A A Frequencies -- 336.9042 344.1514 356.9199 Red. masses -- 5.3223 6.3673 5.1125 Frc consts -- 0.3559 0.4443 0.3837 IR Inten -- 6.4837 13.9962 13.7485 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.12 -0.03 0.01 -0.09 0.00 0.00 0.00 2 6 -0.02 0.01 -0.04 -0.03 -0.03 0.00 -0.01 0.01 0.00 3 6 0.03 -0.02 -0.10 -0.02 0.00 0.11 0.00 0.01 0.00 4 6 0.09 -0.09 -0.08 -0.07 0.08 0.09 0.00 0.01 0.00 5 6 0.15 -0.07 0.13 -0.10 0.07 -0.09 0.00 0.01 0.00 6 1 0.13 0.04 -0.11 -0.12 -0.06 0.11 0.00 0.02 -0.01 7 1 0.15 -0.12 -0.10 -0.15 0.10 0.09 0.00 0.01 0.01 8 1 0.19 -0.13 0.26 -0.13 0.13 -0.20 0.00 0.01 0.00 9 1 -0.03 0.04 -0.03 -0.12 -0.09 0.05 -0.01 0.00 0.01 10 8 0.02 0.05 -0.04 0.00 -0.04 0.02 0.00 0.02 0.00 11 8 -0.02 -0.05 -0.04 -0.06 0.03 -0.13 -0.01 0.01 -0.01 12 8 -0.15 -0.03 -0.01 0.08 -0.06 0.07 -0.01 -0.01 0.01 13 1 0.01 0.06 -0.14 0.09 -0.08 0.13 0.04 0.00 0.00 14 8 0.07 -0.13 -0.07 0.01 0.11 0.05 0.00 0.00 0.00 15 1 -0.23 -0.27 0.16 -0.05 0.09 0.06 0.00 0.00 0.01 16 6 -0.02 0.05 0.05 0.01 -0.04 -0.04 0.01 -0.01 0.00 17 8 -0.07 0.11 -0.01 0.04 -0.08 0.01 0.01 -0.01 0.00 18 8 -0.04 0.04 -0.03 0.03 -0.07 0.01 0.01 -0.01 0.00 19 6 0.03 0.16 0.03 0.00 -0.10 -0.03 0.00 -0.02 0.00 20 1 0.06 0.16 0.04 -0.03 -0.09 -0.03 0.00 -0.02 0.00 21 1 0.04 0.26 0.06 0.00 -0.16 -0.04 0.00 -0.02 0.00 22 1 0.10 0.09 0.03 -0.04 -0.07 -0.03 -0.01 -0.01 0.00 23 6 -0.04 -0.01 0.03 0.02 0.00 -0.01 0.00 0.00 0.01 24 6 0.00 0.02 0.04 -0.01 0.05 0.02 0.00 0.00 0.01 25 6 0.01 0.01 0.10 0.03 0.07 0.02 -0.01 -0.01 0.01 26 6 -0.01 0.00 0.08 0.00 0.11 0.01 -0.01 0.01 0.00 27 6 -0.01 0.01 0.04 0.01 0.09 -0.07 -0.01 0.01 -0.01 28 1 -0.04 -0.03 0.03 0.09 -0.06 -0.03 0.00 -0.01 0.00 29 1 0.06 0.05 0.14 0.01 0.10 0.02 -0.01 0.00 0.01 30 1 0.04 -0.02 0.10 -0.02 0.16 0.04 -0.01 0.01 0.01 31 1 -0.01 0.08 0.06 0.04 0.17 -0.10 -0.01 0.01 -0.01 32 1 0.07 -0.01 0.05 0.03 0.05 0.06 0.02 -0.01 0.00 33 8 -0.07 0.07 0.03 -0.01 0.01 0.04 -0.01 0.02 0.00 34 8 0.03 0.10 -0.04 -0.01 0.19 -0.01 0.01 0.01 0.01 35 8 0.15 -0.06 0.00 0.29 -0.10 0.08 0.01 -0.01 -0.01 36 1 -0.13 0.07 0.02 -0.09 0.26 0.21 -0.03 0.00 -0.01 37 8 -0.09 -0.01 -0.09 -0.11 0.00 -0.03 -0.01 0.01 0.00 38 1 -0.12 0.03 -0.09 -0.07 -0.06 -0.04 -0.02 0.01 0.00 39 6 -0.03 -0.03 0.01 0.00 -0.04 0.01 0.00 -0.01 0.00 40 8 -0.02 -0.03 -0.02 0.00 -0.07 -0.03 0.00 -0.02 -0.01 41 8 0.00 -0.05 -0.03 0.01 -0.04 -0.01 0.00 -0.01 -0.01 42 6 0.03 -0.01 0.01 0.01 0.00 0.03 0.03 -0.01 0.01 43 6 0.02 -0.01 0.01 0.03 -0.02 0.00 0.00 -0.03 0.00 44 6 0.01 0.01 0.04 -0.01 -0.01 0.04 0.01 -0.03 0.00 45 6 0.02 0.01 0.00 0.01 -0.01 -0.02 0.01 -0.02 -0.01 46 6 0.05 0.02 -0.04 0.02 0.01 -0.03 0.02 -0.02 0.01 47 1 0.04 -0.04 0.02 0.00 -0.01 0.01 0.02 0.00 0.00 48 1 0.04 0.00 0.03 0.01 -0.02 0.04 0.02 -0.04 0.02 49 1 0.06 0.02 -0.01 0.06 -0.01 -0.05 0.03 -0.03 -0.02 50 1 0.06 0.00 -0.05 0.03 -0.04 -0.02 0.02 -0.03 0.01 51 1 0.05 -0.03 0.02 0.06 -0.04 0.01 -0.02 -0.02 0.00 52 8 0.03 -0.01 0.01 0.05 -0.03 0.01 0.04 -0.05 0.00 53 8 0.01 -0.01 -0.02 0.02 -0.01 -0.04 0.00 -0.04 0.04 54 8 -0.06 -0.01 0.02 -0.06 -0.01 0.02 -0.04 0.04 -0.03 55 1 -0.05 0.01 -0.04 -0.05 0.01 -0.03 -0.03 0.11 -0.10 56 8 -0.07 -0.03 -0.02 -0.13 -0.08 -0.06 0.01 0.00 -0.02 57 1 -0.07 -0.02 -0.12 -0.13 -0.18 -0.16 0.01 -0.01 -0.02 58 6 0.01 0.00 0.00 0.02 0.01 0.01 0.02 0.02 0.01 59 8 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.01 0.02 0.02 60 8 0.01 0.04 -0.02 0.03 0.06 -0.02 0.01 0.05 0.01 61 6 0.01 -0.03 0.03 0.01 -0.01 0.02 0.01 0.02 -0.01 62 1 0.02 -0.01 0.03 0.01 0.00 0.02 0.00 0.00 -0.01 63 1 0.02 -0.05 0.04 0.01 -0.02 0.03 0.01 0.04 -0.02 64 1 0.01 -0.05 0.04 0.01 -0.01 0.02 0.01 0.01 -0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 -0.02 -0.08 66 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.02 0.04 0.00 67 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.06 0.06 68 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.04 0.00 0.11 69 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.06 70 1 -0.01 0.00 0.01 0.00 -0.01 0.02 0.00 0.06 -0.14 71 1 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.03 0.09 0.09 72 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.06 -0.02 0.13 73 1 -0.02 0.00 -0.02 -0.02 0.00 -0.02 0.05 0.08 0.02 74 1 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.05 -0.01 -0.03 75 8 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.02 -0.06 76 8 0.00 0.01 0.01 0.00 0.01 0.01 0.09 0.10 0.05 77 1 0.01 0.02 0.02 0.01 0.02 0.03 0.17 0.13 0.08 78 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.07 -0.01 79 1 0.06 0.03 0.04 0.07 0.03 0.05 -0.27 -0.10 -0.24 80 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.07 0.04 81 1 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.06 -0.02 0.04 82 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.07 83 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.05 -0.16 0.07 84 8 0.00 -0.02 0.00 0.00 -0.05 0.01 0.03 0.27 -0.09 85 1 -0.02 -0.04 0.00 0.00 -0.11 0.01 0.00 -0.02 0.00 86 6 0.00 0.01 0.01 0.00 0.03 0.02 -0.01 -0.28 -0.06 87 1 0.00 0.02 0.01 0.00 0.05 0.02 -0.03 -0.36 -0.10 88 1 0.00 0.00 0.01 0.00 0.01 0.04 -0.04 -0.16 -0.19 89 1 0.00 0.01 0.01 0.00 0.05 0.02 -0.01 -0.41 -0.07 61 62 63 A A A Frequencies -- 367.6708 378.9173 389.7432 Red. masses -- 5.6585 1.3316 5.7924 Frc consts -- 0.4507 0.1126 0.5184 IR Inten -- 11.5493 74.1207 4.3779 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.04 2 6 -0.07 0.15 0.04 0.00 0.00 0.00 0.04 -0.10 -0.02 3 6 -0.03 0.11 0.02 0.00 0.00 0.00 0.05 -0.09 0.01 4 6 0.01 0.07 0.02 0.00 0.00 0.00 0.01 -0.05 -0.02 5 6 0.04 0.05 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.03 6 1 -0.04 0.19 -0.10 0.00 0.00 0.00 0.07 -0.14 0.09 7 1 0.03 0.08 0.04 0.00 0.00 0.00 -0.02 -0.06 -0.03 8 1 0.05 0.10 0.03 0.00 0.00 0.00 -0.03 -0.07 -0.09 9 1 -0.13 0.09 0.07 0.00 0.00 0.00 0.04 -0.11 -0.02 10 8 0.00 0.17 -0.04 0.00 0.00 0.00 0.00 -0.13 0.02 11 8 -0.10 0.08 -0.05 0.00 0.00 0.00 0.01 0.05 0.01 12 8 -0.07 -0.11 0.04 0.00 0.00 0.00 0.06 0.05 0.02 13 1 0.30 -0.05 0.05 -0.01 0.00 0.00 -0.14 0.03 -0.01 14 8 0.07 0.01 0.02 0.00 0.00 0.00 -0.08 0.01 -0.01 15 1 -0.11 -0.08 0.20 0.00 0.00 0.00 0.02 0.08 -0.16 16 6 0.05 -0.06 -0.02 0.00 0.00 0.00 0.00 0.03 -0.01 17 8 0.08 -0.09 -0.04 0.00 0.00 0.00 -0.03 0.08 0.04 18 8 0.05 -0.07 -0.03 0.00 0.00 0.00 0.00 -0.01 0.01 19 6 0.00 -0.16 -0.02 0.00 0.00 0.00 0.00 0.12 0.01 20 1 -0.02 -0.22 -0.03 0.00 0.01 0.00 0.01 0.17 0.02 21 1 -0.02 -0.22 -0.02 0.00 0.01 0.00 0.01 0.15 0.00 22 1 -0.06 -0.09 0.01 0.00 0.00 0.00 0.04 0.08 -0.01 23 6 -0.02 -0.01 0.06 0.00 0.00 0.00 0.04 0.00 0.05 24 6 0.03 -0.05 0.06 0.00 0.00 0.00 -0.02 -0.04 0.00 25 6 -0.04 -0.06 0.08 0.00 0.00 0.00 -0.07 0.00 -0.04 26 6 -0.05 -0.02 0.04 0.00 0.00 0.00 -0.13 0.11 -0.02 27 6 -0.06 0.04 -0.03 0.00 0.00 0.00 -0.04 0.05 -0.02 28 1 0.03 -0.05 0.04 0.00 0.00 0.00 0.07 -0.05 0.03 29 1 0.00 -0.01 0.11 0.00 0.00 0.00 -0.09 -0.01 -0.06 30 1 0.02 0.00 0.10 0.00 0.00 0.00 -0.15 0.14 -0.02 31 1 -0.02 0.06 -0.08 0.00 0.00 0.00 -0.01 -0.07 -0.07 32 1 0.07 -0.07 0.08 0.00 0.00 0.00 -0.02 -0.01 0.05 33 8 -0.06 0.05 0.07 0.00 0.00 0.00 0.01 -0.07 0.05 34 8 0.11 -0.14 -0.09 0.00 0.00 0.00 0.03 -0.13 -0.10 35 8 -0.09 -0.01 -0.08 0.00 0.00 0.00 0.00 -0.06 -0.01 36 1 -0.14 -0.12 -0.15 -0.01 0.01 0.00 0.00 -0.02 0.02 37 8 -0.06 0.01 -0.02 0.00 0.00 0.00 -0.10 0.17 0.05 38 1 -0.11 0.05 -0.04 0.00 0.00 0.00 -0.13 0.16 0.00 39 6 0.02 -0.01 0.05 0.00 0.00 0.00 0.07 -0.01 0.06 40 8 0.01 -0.05 -0.02 0.00 0.00 0.00 0.04 -0.10 -0.02 41 8 0.03 0.03 -0.01 0.00 0.00 0.00 0.06 0.08 0.01 42 6 0.06 -0.01 -0.05 0.00 0.00 0.01 0.02 0.02 -0.05 43 6 0.01 0.03 0.01 0.00 -0.03 0.02 0.06 0.08 -0.02 44 6 0.04 0.05 0.02 0.00 -0.02 0.00 0.04 0.08 0.02 45 6 0.05 0.05 0.03 0.01 -0.02 -0.01 0.01 0.07 0.04 46 6 0.09 0.02 -0.08 0.00 -0.01 0.00 0.03 0.04 -0.07 47 1 0.13 -0.08 0.00 0.01 0.01 0.02 0.04 -0.05 -0.03 48 1 0.09 0.04 -0.02 0.01 -0.03 0.01 0.06 0.10 -0.06 49 1 0.04 0.07 0.05 0.02 -0.02 -0.02 0.02 0.09 0.06 50 1 0.10 0.10 -0.09 0.00 -0.02 0.00 0.05 0.13 -0.08 51 1 0.02 0.02 0.02 -0.03 0.00 0.01 0.11 0.04 -0.01 52 8 -0.04 0.06 0.00 -0.02 -0.02 0.02 -0.01 0.13 -0.05 53 8 -0.01 -0.01 0.00 0.01 -0.02 0.05 0.04 0.00 -0.05 54 8 -0.04 -0.02 0.01 -0.04 0.04 -0.03 0.04 -0.07 0.04 55 1 -0.03 -0.02 -0.04 -0.03 0.10 -0.10 0.03 -0.14 0.08 56 8 0.04 0.05 0.04 0.02 0.00 -0.01 -0.04 0.04 0.04 57 1 0.04 0.16 0.00 0.02 -0.01 0.00 -0.04 0.00 0.00 58 6 -0.01 -0.03 -0.01 0.01 0.00 0.00 -0.02 -0.03 0.00 59 8 -0.04 -0.04 0.00 0.01 0.02 0.00 -0.04 -0.08 -0.02 60 8 -0.03 -0.02 0.00 0.00 -0.01 0.01 -0.02 -0.01 -0.01 61 6 0.00 -0.06 0.02 -0.01 0.03 -0.01 0.00 -0.11 0.05 62 1 0.03 -0.02 0.03 -0.02 0.01 -0.02 0.03 -0.04 0.06 63 1 0.02 -0.07 0.04 -0.01 0.04 -0.02 0.01 -0.15 0.07 64 1 0.00 -0.09 0.04 -0.01 0.04 -0.03 0.00 -0.13 0.07 65 6 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 -0.01 66 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.03 0.03 67 6 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 0.01 0.00 0.04 68 6 0.01 0.00 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 0.04 69 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.01 -0.01 -0.02 70 1 0.00 0.00 0.01 0.04 0.01 -0.02 0.01 0.01 -0.01 71 1 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.03 0.05 72 1 0.01 0.00 -0.03 -0.01 -0.04 0.00 -0.02 0.02 0.08 73 1 -0.01 -0.01 0.00 0.04 -0.04 0.05 0.00 0.03 -0.04 74 1 0.01 0.01 -0.01 0.00 0.02 -0.01 -0.05 0.01 0.03 75 8 -0.01 -0.01 0.02 0.00 -0.01 0.01 0.02 0.04 -0.04 76 8 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 0.04 0.03 77 1 -0.01 0.00 0.00 0.05 0.06 0.05 0.02 0.06 0.05 78 8 0.00 0.00 0.01 -0.05 -0.02 0.00 -0.03 -0.02 -0.03 79 1 0.10 0.06 0.10 0.69 0.32 0.58 0.27 0.07 0.19 80 8 0.02 0.00 0.00 -0.02 0.02 -0.04 -0.03 -0.05 0.01 81 1 0.01 0.01 0.01 0.00 -0.07 -0.10 -0.02 -0.06 0.00 82 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 83 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 84 8 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 85 1 0.02 -0.11 0.03 0.00 0.00 0.00 0.07 -0.19 0.05 86 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 87 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 88 1 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.03 0.00 89 1 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.04 0.00 64 65 66 A A A Frequencies -- 394.4236 400.8622 415.1557 Red. masses -- 4.6502 5.8803 7.6968 Frc consts -- 0.4262 0.5567 0.7816 IR Inten -- 14.1631 26.2119 4.2874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.08 0.00 0.12 -0.02 0.04 -0.05 2 6 0.01 0.03 0.01 -0.10 0.05 0.00 0.06 0.05 0.03 3 6 0.01 0.03 0.00 -0.17 0.06 -0.01 0.07 0.04 -0.02 4 6 0.02 0.02 0.00 -0.11 0.05 0.05 0.10 0.00 -0.04 5 6 0.01 0.01 0.00 -0.03 0.06 0.11 0.09 -0.01 -0.06 6 1 0.01 0.04 -0.02 -0.24 0.06 -0.08 0.14 0.11 -0.06 7 1 0.03 0.02 0.01 -0.14 0.04 0.03 0.14 0.01 -0.02 8 1 0.01 0.00 0.00 0.01 0.18 0.25 0.08 -0.07 -0.09 9 1 0.01 0.03 0.01 -0.06 0.11 -0.03 0.03 0.07 0.05 10 8 0.00 0.04 0.00 0.00 0.07 -0.03 0.04 0.14 -0.01 11 8 0.02 -0.02 -0.02 -0.06 -0.07 0.08 0.09 -0.23 -0.09 12 8 -0.02 -0.02 0.01 -0.04 0.01 -0.10 -0.01 -0.02 0.03 13 1 0.06 -0.01 0.01 -0.04 -0.04 0.00 0.09 0.01 0.01 14 8 0.00 0.01 0.01 0.17 -0.07 -0.05 -0.07 0.02 0.03 15 1 -0.02 0.00 0.03 0.07 -0.16 0.25 -0.08 0.03 -0.06 16 6 -0.02 -0.01 0.00 0.08 -0.03 0.02 -0.14 -0.01 0.02 17 8 0.01 -0.04 0.00 0.02 0.01 -0.06 -0.02 -0.13 0.01 18 8 -0.02 0.05 0.02 0.04 -0.15 -0.08 -0.11 0.24 0.09 19 6 -0.01 -0.06 -0.01 0.02 -0.02 0.00 -0.02 -0.16 -0.02 20 1 -0.01 -0.06 -0.01 0.04 -0.07 0.01 -0.04 -0.15 -0.02 21 1 -0.01 -0.07 -0.01 0.01 0.01 0.02 -0.02 -0.19 -0.02 22 1 -0.02 -0.04 0.00 0.01 0.00 0.03 -0.03 -0.15 -0.02 23 6 -0.02 0.00 -0.05 0.02 -0.02 0.04 0.05 0.02 -0.01 24 6 -0.01 0.02 0.03 0.00 0.02 -0.11 0.01 -0.01 -0.06 25 6 0.04 0.00 0.05 0.02 0.05 -0.12 -0.02 0.02 0.01 26 6 0.11 -0.07 0.01 -0.07 0.04 -0.03 -0.13 0.04 0.10 27 6 0.04 -0.02 -0.01 0.00 -0.06 0.10 0.03 -0.03 0.06 28 1 -0.02 0.03 -0.04 -0.08 0.02 0.06 0.02 0.05 0.00 29 1 0.04 0.03 0.05 0.03 -0.05 -0.14 0.10 -0.04 0.06 30 1 0.14 -0.08 0.02 -0.18 0.00 -0.12 -0.13 0.00 0.07 31 1 0.01 0.07 0.04 0.03 -0.14 0.05 0.03 -0.10 0.04 32 1 -0.02 0.01 -0.01 -0.06 0.06 -0.08 0.01 0.01 -0.04 33 8 -0.04 0.07 0.00 0.11 -0.15 -0.07 0.09 -0.10 -0.04 34 8 -0.03 0.04 0.05 -0.06 0.01 0.00 0.00 0.01 -0.04 35 8 0.00 0.05 0.00 0.06 -0.01 0.08 0.02 -0.01 0.01 36 1 0.02 -0.01 -0.03 0.20 0.09 0.16 0.06 -0.03 0.00 37 8 0.09 -0.13 -0.03 -0.06 0.06 0.02 -0.12 0.17 0.01 38 1 0.11 -0.14 -0.03 0.00 0.08 0.11 -0.20 0.27 0.01 39 6 -0.04 0.00 -0.04 0.04 0.02 0.02 0.01 -0.01 -0.02 40 8 -0.02 0.05 0.01 0.04 0.02 0.02 0.00 -0.03 0.01 41 8 -0.04 -0.05 0.00 0.02 0.09 0.02 0.00 -0.02 0.02 42 6 -0.05 0.04 -0.02 -0.03 0.01 0.02 0.03 -0.02 0.01 43 6 0.04 0.09 -0.05 -0.01 0.01 -0.02 -0.08 -0.02 0.02 44 6 0.00 0.08 -0.01 -0.03 0.00 -0.01 -0.06 -0.02 0.00 45 6 -0.04 0.03 0.03 -0.04 -0.01 -0.01 -0.03 -0.01 -0.03 46 6 -0.06 0.04 0.02 -0.04 0.00 0.03 0.02 -0.02 0.00 47 1 -0.10 0.02 -0.06 -0.07 0.03 -0.01 0.03 -0.01 0.01 48 1 -0.03 0.11 -0.09 -0.06 0.01 -0.01 -0.07 -0.03 0.04 49 1 -0.06 0.05 0.05 -0.06 -0.02 -0.01 -0.06 -0.03 -0.02 50 1 -0.10 0.05 0.03 -0.02 -0.01 0.03 0.06 -0.04 -0.01 51 1 0.10 0.05 -0.03 0.00 0.01 -0.01 -0.09 -0.02 0.02 52 8 0.01 0.12 -0.07 0.02 0.00 -0.01 0.02 -0.08 0.01 53 8 0.04 0.03 -0.08 0.00 0.03 -0.03 -0.07 0.06 -0.02 54 8 0.10 -0.08 0.05 0.05 -0.02 0.02 -0.01 0.01 0.02 55 1 0.07 -0.22 0.19 0.03 -0.07 0.10 -0.02 -0.04 0.07 56 8 -0.10 -0.03 0.04 -0.01 0.01 0.00 0.08 0.03 -0.01 57 1 -0.10 0.04 -0.05 -0.01 -0.13 0.07 0.08 0.01 0.09 58 6 -0.02 -0.02 0.01 -0.01 0.00 0.01 0.03 0.01 0.01 59 8 -0.01 -0.06 -0.01 0.01 0.00 -0.01 0.01 0.01 0.02 60 8 0.01 -0.03 -0.02 0.00 0.01 -0.01 0.01 0.06 0.01 61 6 -0.01 -0.08 0.03 0.00 0.00 0.00 0.01 0.02 0.00 62 1 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 63 1 -0.02 -0.11 0.05 -0.01 -0.01 0.01 0.01 0.03 -0.01 64 1 -0.01 -0.07 0.04 0.00 0.01 0.01 0.00 0.02 -0.01 65 6 0.03 0.00 -0.02 0.01 0.00 -0.01 -0.02 0.00 -0.02 66 6 0.01 0.04 0.05 0.02 0.01 0.03 0.07 0.01 0.03 67 6 0.04 0.00 0.09 0.03 0.00 0.04 0.06 0.00 0.05 68 6 -0.02 -0.02 0.08 -0.01 0.00 0.04 -0.04 0.01 0.03 69 6 0.00 0.00 -0.04 -0.01 0.00 -0.03 -0.06 0.01 -0.06 70 1 0.01 0.02 -0.01 -0.01 0.01 0.01 -0.09 0.00 0.03 71 1 0.04 0.08 0.09 0.04 0.04 0.03 0.09 0.06 0.00 72 1 -0.05 0.07 0.16 -0.03 0.05 0.08 -0.04 0.11 0.09 73 1 0.01 0.05 -0.07 0.00 0.03 -0.04 -0.03 0.03 -0.06 74 1 -0.07 0.01 0.08 -0.02 0.00 0.04 0.02 0.01 0.06 75 8 0.08 0.09 -0.09 0.05 0.05 -0.04 0.11 0.07 -0.06 76 8 -0.02 0.05 0.04 -0.02 0.01 0.00 -0.03 -0.03 -0.03 77 1 0.00 0.05 0.05 -0.03 0.00 -0.01 -0.11 -0.09 -0.09 78 8 -0.05 -0.07 -0.06 -0.02 -0.04 -0.03 -0.03 -0.05 -0.04 79 1 0.46 0.08 0.31 0.15 0.01 0.09 0.09 -0.02 0.05 80 8 -0.06 -0.07 0.02 -0.03 -0.02 0.01 -0.04 0.00 0.04 81 1 -0.04 -0.13 -0.04 -0.02 -0.07 -0.02 -0.04 -0.09 0.00 82 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 83 8 0.00 -0.04 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 84 8 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.03 0.01 85 1 -0.03 0.10 -0.03 0.03 0.03 0.01 0.01 -0.03 -0.01 86 6 0.00 -0.05 0.01 0.00 -0.02 0.00 0.00 -0.01 0.01 87 1 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 88 1 0.01 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 89 1 0.00 -0.06 0.01 0.00 -0.02 0.00 0.00 -0.02 0.01 67 68 69 A A A Frequencies -- 417.2281 439.7717 446.4618 Red. masses -- 6.7125 6.1316 6.7613 Frc consts -- 0.6885 0.6987 0.7940 IR Inten -- 6.0453 6.7520 2.5070 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 2 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 -0.03 -0.01 0.00 0.01 0.00 0.00 0.02 0.01 0.00 6 1 0.00 -0.06 0.04 0.00 0.01 0.00 0.00 0.01 -0.01 7 1 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.02 0.01 0.01 9 1 -0.03 -0.06 -0.01 0.01 0.00 0.00 0.02 0.01 0.00 10 8 -0.02 -0.08 0.01 0.00 0.01 0.00 0.01 0.02 -0.01 11 8 -0.06 0.15 0.02 0.01 -0.01 0.00 0.01 -0.04 0.01 12 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 13 1 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 14 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.01 0.02 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.06 0.01 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 17 8 0.01 0.08 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 18 8 0.06 -0.11 -0.03 -0.01 0.01 0.00 -0.02 0.03 0.01 19 6 0.01 0.09 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 20 1 0.01 0.10 0.01 0.00 -0.01 0.00 0.00 -0.03 0.00 21 1 0.01 0.10 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 22 1 0.01 0.08 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 23 6 -0.03 0.00 0.02 0.00 -0.01 0.00 -0.01 -0.02 0.00 24 6 0.03 -0.01 0.04 -0.02 0.01 0.00 -0.07 0.02 0.01 25 6 -0.01 -0.04 0.02 0.00 0.01 -0.01 -0.01 0.04 -0.04 26 6 0.03 -0.01 -0.03 0.01 -0.01 -0.02 0.03 -0.02 -0.07 27 6 -0.04 0.04 -0.05 0.00 -0.02 0.00 -0.01 -0.05 -0.01 28 1 0.01 -0.04 0.01 0.00 -0.01 0.00 -0.02 -0.03 0.00 29 1 -0.05 0.00 0.01 -0.03 0.02 -0.02 -0.09 0.07 -0.08 30 1 0.06 0.02 0.01 -0.01 -0.01 -0.03 -0.02 -0.03 -0.11 31 1 -0.03 0.07 -0.05 -0.01 -0.02 0.00 -0.03 -0.06 0.01 32 1 0.09 -0.04 0.05 -0.02 0.01 0.02 -0.09 0.05 0.05 33 8 -0.05 0.07 0.03 -0.02 0.00 0.01 -0.07 0.00 0.03 34 8 0.06 0.04 0.00 -0.02 0.01 -0.02 -0.06 -0.01 -0.06 35 8 -0.04 -0.01 -0.04 0.01 0.00 0.01 0.04 0.00 0.03 36 1 -0.14 -0.01 -0.06 0.01 0.02 0.02 0.06 0.06 0.07 37 8 0.03 -0.05 -0.01 0.02 -0.02 0.01 0.06 -0.05 0.03 38 1 0.04 -0.09 -0.03 0.04 -0.03 0.02 0.10 -0.08 0.04 39 6 -0.02 -0.01 0.02 0.01 0.00 0.01 0.03 0.01 0.02 40 8 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.03 -0.01 0.00 41 8 0.00 -0.01 -0.02 0.00 0.03 0.01 0.01 0.08 0.02 42 6 0.08 -0.05 -0.02 0.02 0.00 -0.08 -0.01 0.03 -0.10 43 6 -0.15 -0.04 0.05 -0.08 -0.01 -0.01 -0.04 -0.03 -0.02 44 6 -0.09 -0.02 0.01 -0.05 0.01 -0.01 -0.01 0.00 -0.01 45 6 -0.02 -0.01 -0.05 -0.05 0.02 -0.01 -0.03 0.03 0.00 46 6 0.06 -0.04 -0.02 -0.04 0.01 -0.04 -0.08 0.04 -0.07 47 1 0.10 -0.04 0.00 -0.04 0.00 -0.13 -0.09 0.01 -0.17 48 1 -0.08 -0.04 0.08 -0.05 0.01 0.01 0.00 0.00 0.00 49 1 -0.09 -0.03 -0.03 -0.07 0.03 0.01 -0.01 0.07 0.03 50 1 0.07 -0.07 -0.02 -0.06 0.04 -0.04 -0.10 0.11 -0.07 51 1 -0.18 -0.05 0.05 -0.12 -0.04 0.01 -0.11 -0.05 -0.01 52 8 0.03 -0.14 0.01 0.01 -0.02 -0.13 -0.02 0.01 -0.17 53 8 -0.14 0.09 -0.02 -0.07 -0.07 0.04 -0.03 -0.12 0.09 54 8 -0.04 0.02 0.04 0.00 0.00 0.02 0.00 0.01 -0.01 55 1 -0.06 -0.06 0.08 -0.03 -0.16 0.10 -0.02 -0.13 0.03 56 8 0.15 0.03 -0.01 0.04 0.03 0.02 0.00 0.03 0.02 57 1 0.15 0.07 0.12 0.04 0.02 0.09 0.00 -0.01 0.06 58 6 0.06 0.01 0.01 0.09 0.01 0.07 0.11 0.02 0.09 59 8 0.01 0.02 0.05 0.02 -0.07 0.08 0.03 -0.10 0.09 60 8 0.02 0.09 0.02 0.07 0.18 0.02 0.09 0.22 0.02 61 6 0.01 0.02 0.00 0.00 -0.10 0.04 0.00 -0.13 0.06 62 1 0.00 -0.02 -0.02 -0.01 -0.12 0.04 -0.01 -0.15 0.05 63 1 0.02 0.06 -0.02 0.01 -0.07 0.03 0.01 -0.12 0.05 64 1 0.01 0.01 -0.02 0.00 -0.10 0.04 -0.01 -0.13 0.05 65 6 -0.05 0.01 -0.03 -0.07 0.08 0.01 -0.01 -0.07 0.00 66 6 0.14 0.01 0.06 -0.10 -0.01 0.04 0.09 -0.04 -0.10 67 6 0.11 0.00 0.08 0.08 -0.03 0.07 -0.04 0.06 -0.08 68 6 -0.06 0.02 0.05 0.23 0.05 -0.02 -0.10 -0.03 0.04 69 6 -0.12 0.01 -0.10 0.01 0.07 0.02 -0.02 -0.07 0.09 70 1 -0.17 0.01 0.06 -0.04 0.09 -0.01 0.02 -0.08 -0.02 71 1 0.17 0.10 -0.02 -0.01 0.04 0.24 -0.01 0.03 -0.14 72 1 -0.07 0.19 0.15 0.19 0.10 0.06 -0.09 -0.15 -0.02 73 1 -0.06 0.04 -0.11 -0.06 0.01 0.04 0.04 -0.03 0.08 74 1 0.05 0.01 0.11 -0.15 -0.03 0.06 0.20 -0.02 -0.15 75 8 0.19 0.12 -0.09 -0.15 0.03 0.06 0.05 -0.09 0.01 76 8 -0.05 -0.06 -0.07 -0.06 0.01 0.07 0.08 -0.07 -0.14 77 1 -0.21 -0.17 -0.18 -0.19 -0.04 0.02 0.23 -0.01 -0.07 78 8 -0.04 -0.08 -0.06 -0.01 -0.09 -0.04 0.00 0.13 0.04 79 1 0.14 -0.03 0.07 -0.01 -0.11 -0.05 0.05 0.20 0.10 80 8 -0.06 0.01 0.07 0.13 0.09 -0.26 -0.08 0.00 0.16 81 1 -0.06 -0.14 0.01 0.23 0.04 -0.44 -0.11 -0.08 0.18 82 6 -0.01 -0.01 0.02 -0.01 -0.01 0.00 -0.02 0.02 0.00 83 8 0.01 -0.01 0.02 0.01 -0.05 0.04 0.01 0.06 -0.04 84 8 0.01 -0.06 0.02 0.01 -0.02 0.00 0.01 0.04 0.00 85 1 -0.01 -0.01 0.01 0.00 0.00 0.01 0.02 -0.01 0.03 86 6 0.00 -0.02 0.01 0.00 -0.09 0.02 -0.01 0.09 -0.02 87 1 0.00 -0.02 0.01 0.00 -0.11 0.01 -0.01 0.13 -0.02 88 1 0.00 -0.01 0.00 0.00 -0.06 -0.02 -0.01 0.06 0.01 89 1 0.00 -0.03 0.01 0.00 -0.12 0.02 -0.01 0.11 0.00 70 71 72 A A A Frequencies -- 458.6550 471.4968 483.3341 Red. masses -- 5.2077 5.2104 5.9486 Frc consts -- 0.6455 0.6825 0.8188 IR Inten -- 1.9528 1.9304 1.0645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.03 0.04 0.01 0.11 0.10 -0.01 0.17 2 6 0.05 -0.02 -0.05 0.15 -0.08 -0.08 0.02 -0.03 0.05 3 6 -0.05 0.00 -0.02 -0.08 0.00 -0.05 -0.01 -0.01 0.09 4 6 -0.05 0.07 0.05 -0.09 0.14 0.04 -0.11 -0.01 -0.08 5 6 -0.10 0.03 0.05 -0.09 0.10 0.07 0.00 0.03 -0.03 6 1 -0.15 -0.08 0.02 -0.25 -0.14 0.02 0.00 -0.01 0.10 7 1 -0.03 0.06 0.05 -0.07 0.17 0.07 -0.20 0.00 -0.09 8 1 -0.09 0.05 0.07 -0.07 0.17 0.16 0.03 0.12 0.06 9 1 0.10 0.01 -0.08 0.26 -0.02 -0.13 0.02 -0.10 0.05 10 8 -0.02 -0.09 0.02 0.04 -0.08 -0.02 0.01 0.08 -0.08 11 8 0.07 0.06 -0.01 0.18 -0.01 0.03 0.02 -0.03 0.01 12 8 -0.04 -0.01 -0.03 -0.06 0.02 -0.09 0.13 0.03 0.05 13 1 -0.10 -0.03 0.00 -0.17 -0.02 -0.05 0.16 0.03 0.06 14 8 0.08 0.01 0.02 0.11 -0.02 0.02 -0.10 -0.09 -0.11 15 1 0.07 -0.02 0.14 0.19 -0.04 0.22 0.03 -0.05 -0.11 16 6 0.01 0.00 0.01 -0.05 -0.01 0.08 0.01 -0.01 0.10 17 8 0.00 0.01 0.00 -0.05 -0.07 -0.03 -0.03 -0.02 -0.05 18 8 0.00 -0.03 -0.01 -0.08 0.07 0.00 -0.04 0.04 -0.04 19 6 0.00 0.01 0.00 0.01 -0.08 -0.01 0.00 -0.03 0.00 20 1 0.01 0.01 0.00 0.02 -0.09 0.00 0.03 -0.08 0.01 21 1 0.00 0.02 0.01 0.00 -0.03 0.02 0.00 0.01 0.03 22 1 0.01 0.01 0.00 0.02 -0.09 0.00 0.02 -0.04 0.02 23 6 0.08 0.06 -0.07 0.02 0.03 -0.06 0.00 0.02 0.02 24 6 0.07 -0.06 -0.02 -0.08 0.00 0.08 0.08 0.04 0.07 25 6 0.00 -0.07 0.12 -0.07 0.02 0.00 -0.01 0.02 -0.11 26 6 -0.01 0.05 0.16 0.01 0.03 -0.08 -0.07 0.03 -0.14 27 6 0.10 0.10 0.01 0.04 0.00 -0.07 -0.05 -0.03 -0.05 28 1 0.09 0.09 -0.05 0.11 0.03 -0.06 0.03 0.02 0.02 29 1 0.18 -0.11 0.20 -0.20 0.10 -0.04 -0.16 0.04 -0.18 30 1 0.11 0.09 0.26 0.00 0.07 -0.05 -0.17 0.05 -0.19 31 1 0.10 0.14 0.01 -0.03 -0.09 -0.01 -0.06 -0.17 -0.06 32 1 0.09 -0.11 -0.13 -0.03 0.00 0.12 0.09 0.02 0.03 33 8 0.14 0.00 -0.07 -0.10 0.06 0.09 0.02 0.13 0.03 34 8 0.03 0.01 0.09 0.00 -0.03 -0.07 0.11 -0.03 0.16 35 8 -0.08 0.02 -0.07 0.00 -0.04 -0.02 0.04 -0.05 0.02 36 1 -0.12 -0.16 -0.18 -0.08 0.01 0.00 0.01 0.11 0.11 37 8 -0.10 0.10 -0.05 0.04 0.01 0.05 -0.02 0.02 0.04 38 1 -0.20 0.15 -0.11 -0.02 -0.09 -0.10 -0.03 -0.06 -0.04 39 6 -0.04 -0.02 -0.08 0.01 0.00 -0.04 -0.06 -0.01 -0.01 40 8 -0.06 -0.01 -0.01 -0.01 -0.02 0.00 -0.04 0.03 -0.01 41 8 -0.02 -0.16 -0.01 0.00 -0.02 0.02 -0.03 -0.09 -0.03 42 6 0.01 0.00 -0.05 0.02 -0.01 -0.01 0.09 -0.02 -0.04 43 6 -0.03 0.02 -0.03 0.02 -0.02 0.03 -0.01 0.06 0.00 44 6 0.00 0.03 -0.05 0.01 -0.01 0.06 0.04 0.07 -0.02 45 6 -0.03 0.01 0.02 0.04 -0.01 -0.02 0.03 0.02 0.03 46 6 0.00 0.00 0.04 0.01 -0.01 -0.07 0.09 -0.02 0.07 47 1 -0.03 0.01 -0.08 0.06 -0.02 0.02 0.10 0.00 -0.03 48 1 0.00 0.03 -0.06 0.01 -0.01 0.06 0.08 0.07 -0.07 49 1 -0.08 0.00 0.04 0.09 0.01 -0.03 -0.02 -0.03 0.00 50 1 -0.07 0.02 0.06 0.03 0.00 -0.08 -0.02 -0.01 0.10 51 1 -0.08 0.04 -0.03 0.05 -0.05 0.05 -0.03 0.08 -0.01 52 8 0.00 0.02 -0.07 -0.02 0.01 0.03 0.03 0.03 -0.01 53 8 -0.04 -0.07 0.05 0.02 0.04 -0.02 -0.05 -0.05 0.03 54 8 0.05 0.00 -0.04 -0.06 0.00 0.05 0.01 -0.01 -0.03 55 1 0.01 -0.20 0.06 -0.02 0.23 -0.08 -0.01 -0.15 -0.01 56 8 -0.05 -0.01 0.04 0.07 0.01 -0.03 -0.07 -0.01 0.00 57 1 -0.06 0.18 -0.06 0.07 -0.04 0.02 -0.06 -0.31 0.01 58 6 0.03 0.00 0.01 0.00 0.00 0.00 0.01 -0.03 -0.05 59 8 0.00 -0.02 0.03 0.00 0.00 0.00 -0.03 0.02 -0.01 60 8 0.01 0.05 0.01 0.00 0.00 0.00 -0.04 -0.05 0.01 61 6 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 62 1 0.00 -0.04 0.01 0.00 0.00 0.00 0.02 0.02 -0.01 63 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.02 0.02 -0.01 64 1 0.00 -0.04 0.01 0.00 -0.01 0.00 0.00 -0.03 0.00 65 6 -0.03 -0.01 0.00 0.02 0.01 0.00 -0.08 0.01 0.01 66 6 0.03 -0.03 -0.04 -0.01 0.03 0.03 0.04 -0.03 -0.03 67 6 0.01 0.02 -0.01 -0.02 -0.02 -0.01 0.04 0.02 0.01 68 6 0.02 0.00 0.03 -0.02 -0.01 -0.04 0.03 0.02 0.04 69 6 -0.02 -0.01 0.05 0.01 -0.01 -0.04 -0.05 0.01 0.04 70 1 -0.02 -0.01 -0.01 0.00 0.02 0.01 -0.08 0.01 0.00 71 1 0.00 0.04 0.01 0.00 -0.05 -0.05 0.03 0.06 0.05 72 1 0.00 -0.02 0.04 0.00 -0.01 -0.07 0.02 0.04 0.07 73 1 -0.01 0.00 0.05 0.01 -0.04 -0.03 -0.06 0.02 0.02 74 1 0.06 -0.03 -0.06 -0.03 0.04 0.05 0.05 -0.04 -0.04 75 8 -0.01 -0.03 0.02 0.03 0.03 -0.02 -0.03 0.00 0.02 76 8 0.03 -0.04 -0.06 -0.02 0.03 0.05 0.02 -0.05 -0.07 77 1 0.05 -0.03 -0.05 -0.08 0.01 0.03 -0.10 -0.12 -0.13 78 8 -0.01 0.03 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.01 79 1 0.07 0.07 0.06 -0.07 -0.04 -0.04 0.09 0.05 0.07 80 8 -0.01 0.02 0.01 0.01 -0.01 0.01 0.00 0.02 -0.01 81 1 0.01 0.02 -0.02 -0.01 -0.01 0.04 0.02 0.07 -0.03 82 6 -0.02 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 83 8 0.01 0.01 -0.01 0.00 -0.01 0.00 0.02 0.00 0.00 84 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 85 1 -0.04 0.00 -0.08 0.00 -0.05 0.01 -0.05 0.05 -0.02 86 6 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 87 1 -0.01 0.03 -0.01 0.00 -0.02 0.01 -0.01 0.01 -0.01 88 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 89 1 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 73 74 75 A A A Frequencies -- 486.8896 490.3240 498.2249 Red. masses -- 2.8887 5.1289 4.0568 Frc consts -- 0.4035 0.7265 0.5933 IR Inten -- 42.5002 7.4089 19.5851 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.08 -0.03 0.20 -0.03 0.00 -0.05 2 6 0.01 -0.01 -0.01 0.01 -0.01 0.04 -0.03 0.03 0.02 3 6 0.00 0.00 -0.02 0.01 0.01 0.13 0.00 0.01 -0.01 4 6 0.01 0.02 0.01 -0.12 -0.02 -0.09 0.02 -0.03 0.01 5 6 0.00 0.01 0.01 -0.04 0.01 -0.04 0.01 -0.03 0.01 6 1 -0.02 -0.02 -0.01 0.02 0.01 0.14 0.03 0.04 -0.03 7 1 0.01 0.02 0.02 -0.21 -0.02 -0.11 0.04 -0.05 0.00 8 1 0.00 0.01 0.00 -0.02 0.09 0.03 0.01 -0.05 -0.01 9 1 0.02 0.00 -0.02 -0.02 -0.11 0.05 -0.04 0.04 0.02 10 8 0.01 -0.02 0.00 -0.03 0.07 -0.07 -0.01 0.01 0.02 11 8 0.01 0.00 0.00 0.00 0.05 -0.03 -0.02 -0.03 0.01 12 8 -0.02 0.00 -0.01 0.16 0.01 0.10 -0.01 0.00 0.00 13 1 -0.04 0.00 -0.01 0.25 0.01 0.12 0.00 0.00 0.00 14 8 0.02 0.01 0.01 -0.13 -0.09 -0.12 0.00 0.01 0.01 15 1 0.02 0.00 0.03 -0.01 -0.05 -0.14 -0.04 0.00 -0.01 16 6 -0.01 0.00 0.00 0.05 -0.02 0.10 0.01 0.01 -0.04 17 8 0.00 -0.01 0.00 -0.01 0.01 -0.05 0.02 0.02 0.01 18 8 -0.01 0.01 0.01 -0.01 0.00 -0.06 0.02 -0.02 0.01 19 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.02 0.00 20 1 0.00 0.00 0.00 0.03 -0.05 0.01 -0.01 0.03 0.00 21 1 0.00 -0.01 0.00 -0.01 0.05 0.04 0.00 0.00 -0.01 22 1 0.00 -0.01 0.00 0.01 0.00 0.03 -0.01 0.03 0.00 23 6 -0.01 0.00 0.00 0.04 0.02 -0.06 0.02 0.02 0.01 24 6 0.00 0.00 0.01 -0.04 -0.03 -0.03 0.05 0.01 0.01 25 6 -0.01 0.00 0.00 0.01 -0.02 0.11 0.01 0.00 -0.05 26 6 0.00 0.00 -0.01 0.05 0.00 0.11 -0.04 0.00 -0.03 27 6 0.00 0.00 -0.01 0.05 0.05 -0.02 -0.01 -0.02 0.02 28 1 0.00 -0.01 0.00 0.06 0.04 -0.05 -0.01 0.04 0.02 29 1 -0.03 0.01 -0.01 0.13 -0.02 0.16 -0.01 -0.02 -0.06 30 1 0.00 0.00 -0.01 0.15 0.02 0.19 -0.08 0.00 -0.06 31 1 -0.01 -0.01 0.00 0.06 0.15 0.00 0.01 -0.08 -0.01 32 1 0.01 0.00 0.03 -0.04 -0.03 -0.03 0.03 -0.01 -0.06 33 8 -0.02 0.00 0.02 0.01 -0.07 -0.02 0.07 0.05 -0.03 34 8 0.01 0.01 -0.03 -0.06 0.03 -0.08 0.03 0.02 0.14 35 8 0.00 -0.01 0.00 -0.03 0.04 -0.03 0.00 -0.01 0.00 36 1 -0.02 0.01 0.00 -0.04 -0.09 -0.10 -0.03 0.06 0.04 37 8 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.02 0.00 38 1 0.01 -0.01 -0.01 -0.12 -0.02 -0.15 0.05 0.07 0.13 39 6 0.00 0.00 0.01 0.04 0.01 -0.04 -0.04 0.00 -0.03 40 8 0.00 0.00 0.00 0.01 -0.03 0.01 -0.03 0.02 0.00 41 8 0.00 0.01 0.00 0.01 0.01 0.03 -0.02 -0.06 -0.01 42 6 0.01 -0.01 0.02 -0.06 0.01 0.01 0.04 -0.01 -0.13 43 6 -0.01 0.00 0.00 0.00 -0.04 0.01 0.01 0.03 0.03 44 6 -0.03 0.00 0.01 -0.04 -0.04 0.03 -0.03 0.03 0.09 45 6 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 0.02 -0.09 -0.04 46 6 0.02 -0.01 -0.01 -0.06 0.00 -0.05 -0.03 -0.08 -0.01 47 1 0.03 -0.02 0.04 -0.06 0.00 0.00 0.05 0.05 -0.12 48 1 -0.05 0.00 0.02 -0.08 -0.04 0.06 -0.14 0.08 0.05 49 1 -0.03 -0.01 -0.01 0.01 0.00 -0.01 0.04 -0.13 -0.09 50 1 0.05 -0.03 -0.02 -0.02 0.00 -0.06 -0.19 -0.06 0.03 51 1 0.04 0.00 0.00 0.02 -0.07 0.02 0.06 -0.08 0.08 52 8 0.01 -0.01 0.04 -0.04 0.00 0.00 -0.10 0.12 -0.08 53 8 0.00 0.03 -0.06 0.03 0.04 -0.03 0.01 -0.01 -0.02 54 8 -0.01 0.00 0.03 -0.03 0.00 0.04 -0.10 -0.04 0.13 55 1 -0.02 -0.05 0.06 0.00 0.14 0.01 -0.02 0.47 -0.05 56 8 0.03 0.01 -0.01 0.07 0.00 -0.01 0.11 0.00 -0.07 57 1 0.03 0.00 0.04 0.06 0.26 -0.01 0.13 -0.16 0.10 58 6 -0.01 0.00 -0.01 0.00 0.01 0.03 0.07 -0.02 -0.04 59 8 0.00 0.01 -0.01 0.02 -0.01 0.01 -0.02 -0.01 0.04 60 8 -0.01 -0.02 0.00 0.03 0.04 -0.01 -0.01 0.04 0.02 61 6 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.03 0.01 62 1 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.01 -0.04 0.00 63 1 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.02 0.00 -0.01 64 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.07 0.01 65 6 0.02 -0.04 -0.01 0.08 -0.01 -0.01 0.07 -0.02 -0.01 66 6 -0.03 -0.09 -0.04 -0.04 0.01 0.02 -0.03 0.02 0.02 67 6 0.04 0.04 0.10 -0.03 -0.01 0.01 -0.03 -0.01 -0.01 68 6 0.03 0.09 0.14 -0.02 0.00 -0.01 -0.01 -0.02 -0.03 69 6 -0.01 0.12 0.00 0.04 0.01 -0.03 0.03 -0.02 -0.04 70 1 0.04 -0.11 -0.01 0.07 -0.03 0.00 0.06 -0.03 0.01 71 1 -0.04 0.15 0.25 -0.03 -0.03 0.00 -0.02 -0.03 -0.03 72 1 -0.02 0.19 0.26 -0.01 -0.01 -0.02 0.00 -0.04 -0.05 73 1 0.02 0.27 -0.09 0.06 0.02 -0.04 0.05 -0.01 -0.04 74 1 -0.01 -0.13 -0.08 -0.04 0.01 0.02 -0.03 0.02 0.02 75 8 -0.08 -0.13 0.04 0.02 -0.03 -0.01 0.04 -0.02 -0.01 76 8 0.05 -0.04 -0.08 -0.02 0.03 0.04 -0.04 0.03 0.05 77 1 0.62 0.20 0.14 0.25 0.17 0.17 0.37 0.24 0.25 78 8 -0.01 0.01 -0.10 0.01 0.00 -0.01 0.01 0.00 0.00 79 1 0.16 -0.04 -0.01 -0.05 -0.05 -0.06 -0.07 -0.02 -0.06 80 8 -0.03 -0.06 -0.03 0.00 -0.03 0.01 0.01 -0.03 0.01 81 1 0.01 -0.11 -0.13 -0.02 -0.08 0.00 -0.01 -0.01 0.05 82 6 0.05 0.01 0.01 0.05 0.00 0.00 0.05 0.00 0.00 83 8 -0.03 0.03 0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 84 8 -0.03 0.00 0.02 -0.02 0.00 0.00 -0.02 0.00 0.00 85 1 0.00 -0.01 0.01 0.03 -0.05 -0.02 -0.04 0.05 -0.03 86 6 0.00 0.05 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 87 1 0.01 0.03 0.00 0.01 -0.01 0.01 0.01 0.00 0.01 88 1 0.01 0.04 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 89 1 0.01 0.07 -0.02 0.01 0.03 -0.01 0.01 0.03 -0.02 76 77 78 A A A Frequencies -- 508.6562 519.5437 529.2732 Red. masses -- 1.4469 1.5241 4.7477 Frc consts -- 0.2206 0.2424 0.7836 IR Inten -- 29.6683 101.9100 2.1704 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 0.12 0.05 0.09 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.12 -0.09 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.10 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.06 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.09 0.10 -0.10 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.17 0.06 7 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.03 0.16 0.08 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.11 -0.17 9 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.05 -0.14 -0.08 10 8 0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.07 -0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.09 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 13 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.17 0.00 -0.05 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.05 15 1 0.01 0.00 0.01 0.00 0.00 0.00 0.07 0.05 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.09 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.06 -0.02 18 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.07 0.08 0.01 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.07 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.08 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 22 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.09 -0.01 23 6 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.09 -0.07 0.15 24 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.06 -0.02 -0.07 25 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.05 -0.04 -0.03 26 6 -0.01 0.00 -0.02 0.01 0.00 0.01 0.03 0.02 0.02 27 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.07 0.05 28 1 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.13 -0.26 0.06 29 1 -0.02 0.00 -0.02 0.01 0.00 0.01 0.09 -0.10 -0.02 30 1 -0.02 0.00 -0.02 0.01 0.00 0.01 0.06 0.00 0.01 31 1 -0.01 -0.01 -0.01 0.00 0.02 0.01 0.00 0.14 0.02 32 1 0.02 0.00 0.01 -0.02 0.00 0.00 0.05 -0.03 -0.10 33 8 0.00 0.01 0.01 -0.01 -0.01 0.00 0.02 -0.03 -0.07 34 8 0.02 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.04 0.05 35 8 0.00 -0.01 0.00 0.00 0.01 0.00 -0.03 0.01 0.00 36 1 0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.02 38 1 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.20 -0.18 -0.35 39 6 -0.01 0.00 0.01 0.01 0.00 0.00 -0.06 -0.03 0.19 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 -0.03 41 8 0.00 0.00 -0.01 0.00 0.01 0.00 0.02 0.06 -0.07 42 6 0.01 0.00 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.03 43 6 -0.03 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 44 6 -0.01 0.00 -0.03 0.04 -0.02 0.00 -0.03 0.00 -0.02 45 6 -0.02 0.02 0.01 0.02 0.02 0.02 -0.04 -0.04 0.01 46 6 0.02 0.01 0.01 -0.01 0.02 0.01 -0.01 -0.03 0.03 47 1 0.01 -0.01 0.01 -0.01 0.02 0.00 0.00 0.03 -0.03 48 1 0.02 -0.01 -0.02 0.06 -0.02 -0.02 -0.08 0.02 -0.03 49 1 -0.05 0.02 0.02 0.05 0.03 0.02 -0.08 -0.06 0.01 50 1 0.03 0.01 0.00 0.00 0.04 0.01 -0.05 -0.02 0.04 51 1 -0.05 0.03 -0.02 0.01 -0.01 0.00 -0.02 0.00 -0.01 52 8 0.01 -0.03 0.01 0.00 0.00 0.00 -0.03 0.02 -0.02 53 8 -0.02 -0.01 0.02 0.00 0.01 0.00 -0.01 -0.01 0.00 54 8 0.02 0.03 -0.04 0.03 -0.05 -0.01 0.02 -0.02 0.01 55 1 -0.06 -0.46 0.09 0.18 0.82 -0.18 0.07 0.29 0.01 56 8 -0.02 0.00 0.02 -0.04 0.00 0.01 0.00 0.01 0.02 57 1 -0.02 -0.01 0.01 -0.04 -0.03 -0.04 -0.01 0.13 0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 -0.02 59 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 60 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 61 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 63 1 0.00 0.01 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 64 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 65 6 0.02 0.01 0.01 -0.07 0.02 0.02 0.03 -0.01 -0.01 66 6 0.00 0.03 0.03 0.04 -0.01 0.00 -0.02 0.01 0.00 67 6 -0.01 -0.01 -0.02 0.04 0.01 0.00 -0.02 0.00 0.00 68 6 0.00 -0.03 -0.04 0.01 0.01 -0.01 0.00 -0.01 0.00 69 6 0.01 -0.03 -0.01 -0.05 0.00 0.01 0.01 -0.01 0.00 70 1 0.00 0.04 0.01 -0.09 0.06 0.02 0.03 -0.03 0.00 71 1 0.02 -0.02 -0.07 0.05 0.03 -0.03 -0.02 -0.01 0.00 72 1 0.01 -0.05 -0.07 0.01 0.04 0.01 0.00 -0.02 -0.01 73 1 0.01 -0.07 0.01 -0.08 -0.03 0.03 0.03 0.00 0.00 74 1 0.03 0.01 0.01 0.05 -0.03 -0.02 -0.02 0.02 0.01 75 8 0.05 0.02 0.01 0.01 0.05 0.02 0.01 -0.02 -0.01 76 8 -0.10 -0.01 0.02 -0.05 -0.06 -0.04 0.01 0.02 0.02 77 1 0.65 0.35 0.38 0.36 0.13 0.15 -0.06 -0.01 -0.01 78 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.01 79 1 -0.10 0.01 -0.06 -0.03 0.02 -0.01 0.00 0.00 0.00 80 8 0.01 0.01 -0.01 0.01 0.03 0.00 0.00 -0.01 0.00 81 1 0.01 0.00 0.00 0.01 -0.02 -0.03 0.00 0.03 0.02 82 6 0.01 0.00 -0.01 -0.04 -0.01 0.00 0.02 0.00 0.00 83 8 0.00 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 84 8 0.00 0.01 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 85 1 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.03 0.06 0.10 86 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 87 1 0.00 -0.02 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 88 1 0.01 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 0.02 -0.01 79 80 81 A A A Frequencies -- 534.1397 551.6218 553.3814 Red. masses -- 4.5897 1.1459 3.6869 Frc consts -- 0.7715 0.2054 0.6652 IR Inten -- 6.6524 133.8008 19.4884 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.02 0.00 0.02 0.03 0.01 0.02 2 6 0.00 -0.01 -0.01 0.01 -0.01 -0.02 -0.02 -0.02 -0.02 3 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.03 0.00 4 6 0.01 0.01 0.00 0.00 0.02 0.00 0.02 0.01 0.00 5 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.03 0.02 -0.03 6 1 0.00 -0.02 0.01 -0.01 -0.03 0.02 0.01 -0.04 0.01 7 1 0.00 0.02 0.01 -0.01 0.02 0.01 -0.01 0.03 0.02 8 1 0.00 0.01 -0.02 0.00 0.02 -0.02 0.02 0.02 -0.06 9 1 0.00 -0.02 -0.01 0.01 -0.03 -0.02 -0.03 -0.03 -0.02 10 8 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.01 -0.01 -0.02 11 8 -0.01 0.02 0.00 0.00 0.02 0.00 -0.03 0.02 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 13 1 -0.01 0.00 0.00 0.01 0.01 -0.01 -0.03 0.00 -0.02 14 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 15 1 0.01 0.01 0.01 0.01 0.00 0.01 0.01 0.01 0.00 16 6 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.02 17 8 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 18 8 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 19 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 20 1 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 21 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 23 6 -0.02 -0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.03 24 6 -0.06 -0.01 -0.04 0.00 -0.01 0.00 0.02 -0.01 -0.01 25 6 0.00 0.00 0.04 0.01 0.00 0.00 0.01 -0.01 -0.02 26 6 0.03 -0.01 0.05 0.00 0.00 0.01 0.00 0.00 0.00 27 6 0.00 0.01 0.01 -0.01 0.01 -0.01 0.00 0.01 0.02 28 1 -0.04 -0.02 -0.03 0.00 0.00 -0.01 -0.02 -0.03 0.02 29 1 0.05 -0.01 0.06 0.04 -0.02 0.02 0.03 -0.04 -0.01 30 1 0.07 -0.01 0.06 -0.02 0.01 0.02 -0.02 0.00 0.00 31 1 -0.01 0.08 0.04 -0.02 0.05 0.01 0.02 0.01 0.00 32 1 -0.07 -0.01 -0.03 0.01 -0.01 0.01 -0.02 -0.01 -0.06 33 8 -0.03 -0.06 -0.02 -0.01 0.00 0.01 0.05 0.02 -0.02 34 8 -0.07 0.05 -0.02 0.00 0.01 0.00 0.00 -0.09 0.07 35 8 -0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 36 1 -0.02 -0.02 -0.03 -0.01 0.00 -0.01 0.01 -0.01 0.00 37 8 0.01 -0.02 -0.01 -0.03 -0.01 -0.04 -0.02 0.00 -0.02 38 1 0.01 0.00 0.00 0.53 0.27 0.79 0.14 0.07 0.21 39 6 0.04 0.00 0.01 0.01 0.00 0.00 -0.03 -0.01 0.02 40 8 0.03 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 41 8 0.02 0.05 0.01 0.01 0.01 0.00 -0.01 -0.02 -0.02 42 6 0.02 -0.01 0.02 0.02 -0.01 -0.01 -0.14 0.05 0.02 43 6 0.11 0.11 0.02 0.00 0.01 0.00 0.02 -0.08 0.01 44 6 -0.01 0.08 0.08 -0.01 0.00 -0.01 0.13 -0.05 0.08 45 6 0.02 -0.11 -0.03 -0.01 0.00 0.01 0.16 0.04 -0.03 46 6 -0.01 -0.10 0.01 0.01 -0.01 0.00 -0.04 0.07 -0.01 47 1 -0.03 0.00 -0.02 0.02 0.01 0.00 -0.17 -0.05 0.00 48 1 -0.17 0.16 0.02 -0.01 0.01 -0.02 0.23 -0.11 0.14 49 1 0.04 -0.16 -0.09 -0.03 -0.01 0.01 0.34 0.09 -0.07 50 1 0.00 -0.14 0.00 0.01 0.00 0.00 -0.13 0.07 0.02 51 1 0.18 0.06 0.04 -0.01 0.01 0.00 0.03 -0.13 0.03 52 8 0.11 0.10 -0.03 0.00 0.00 0.00 -0.09 0.02 -0.02 53 8 0.04 -0.07 0.00 -0.01 -0.01 0.00 0.05 0.10 -0.02 54 8 -0.11 0.02 0.12 0.01 0.00 -0.01 -0.07 0.05 0.00 55 1 -0.19 -0.52 0.10 0.02 0.04 0.01 -0.15 -0.46 -0.13 56 8 0.11 -0.01 -0.07 -0.01 0.01 0.01 0.01 -0.08 -0.09 57 1 0.10 0.13 -0.01 -0.01 0.01 0.01 0.02 -0.15 -0.16 58 6 -0.02 -0.02 -0.04 0.01 -0.01 -0.01 -0.06 0.04 0.10 59 8 -0.03 0.03 -0.04 -0.01 0.00 0.00 0.05 -0.03 0.01 60 8 -0.04 -0.06 -0.01 -0.01 0.00 0.00 0.06 0.04 -0.02 61 6 0.00 0.03 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.01 62 1 0.02 0.06 -0.01 0.00 0.00 0.00 -0.04 -0.04 0.02 63 1 0.01 0.02 0.00 0.00 0.01 0.00 -0.03 -0.04 0.02 64 1 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.03 0.01 65 6 -0.14 0.04 0.05 0.01 0.00 0.00 -0.05 0.04 0.01 66 6 0.06 -0.01 -0.03 0.00 0.00 0.00 0.02 -0.02 0.00 67 6 0.05 0.02 -0.02 0.00 0.00 0.00 0.02 -0.01 0.01 68 6 0.04 -0.04 0.02 0.00 0.00 0.00 -0.02 0.04 0.00 69 6 -0.04 -0.06 0.07 0.00 0.00 0.00 -0.02 0.05 -0.01 70 1 -0.12 0.13 0.00 0.01 -0.01 0.00 -0.04 0.05 0.00 71 1 0.05 0.06 -0.03 0.00 0.00 0.00 0.03 0.00 -0.01 72 1 0.03 -0.05 0.02 0.00 -0.01 0.00 -0.02 0.10 0.02 73 1 -0.13 -0.09 0.08 0.01 0.00 0.00 -0.04 0.05 -0.01 74 1 0.10 -0.03 -0.07 0.00 0.00 0.00 0.02 -0.04 -0.01 75 8 -0.03 0.08 0.04 0.00 0.00 0.00 -0.02 0.03 0.02 76 8 -0.04 -0.09 -0.08 0.00 0.00 0.00 -0.01 -0.04 -0.04 77 1 0.17 0.02 0.03 -0.01 0.00 0.00 0.04 -0.03 -0.04 78 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 79 1 0.02 0.11 0.06 0.00 0.00 0.00 -0.01 -0.04 -0.03 80 8 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.02 81 1 0.03 0.22 0.04 0.00 0.01 0.00 -0.02 -0.25 -0.06 82 6 -0.13 0.00 -0.01 0.01 0.00 0.00 -0.03 0.01 0.00 83 8 0.05 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 84 8 0.04 0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 85 1 0.04 -0.03 0.01 0.01 -0.02 0.00 -0.02 0.03 0.00 86 6 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 87 1 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.00 88 1 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 89 1 -0.02 -0.07 0.03 0.00 0.00 0.00 0.00 -0.04 0.01 82 83 84 A A A Frequencies -- 568.3312 574.1425 578.3872 Red. masses -- 3.6191 5.1989 5.8771 Frc consts -- 0.6887 1.0097 1.1584 IR Inten -- 12.7445 26.9658 7.3413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.04 -0.05 0.00 -0.14 -0.10 -0.11 0.22 2 6 0.02 0.01 0.02 0.09 0.04 0.04 0.06 0.06 -0.02 3 6 -0.02 0.01 0.01 -0.06 0.04 0.05 0.12 0.16 -0.05 4 6 -0.03 -0.01 0.00 -0.13 -0.04 0.00 0.14 0.13 -0.06 5 6 0.00 -0.01 0.04 -0.05 -0.02 0.17 -0.19 -0.06 -0.11 6 1 -0.03 0.01 0.00 -0.11 0.02 0.04 0.11 0.17 -0.06 7 1 -0.03 -0.04 -0.02 -0.11 -0.12 -0.09 0.34 0.15 0.01 8 1 0.01 0.02 0.10 0.02 0.08 0.39 -0.25 -0.28 -0.32 9 1 0.02 0.03 0.02 0.09 0.09 0.04 0.11 -0.02 -0.05 10 8 0.01 0.01 0.02 0.04 0.03 0.05 -0.17 -0.05 -0.05 11 8 0.03 -0.01 -0.01 0.12 -0.05 -0.09 0.09 -0.13 -0.08 12 8 0.01 0.01 -0.01 0.05 0.00 0.01 -0.03 -0.04 0.04 13 1 0.02 0.00 0.00 0.11 0.01 0.03 0.08 -0.06 0.12 14 8 0.00 -0.02 -0.02 -0.02 -0.08 -0.10 -0.01 0.06 0.09 15 1 0.01 -0.02 0.00 0.04 -0.08 0.00 -0.06 0.05 0.07 16 6 -0.01 0.00 -0.03 -0.03 0.01 -0.09 0.10 -0.01 0.11 17 8 0.00 0.00 0.01 0.00 0.00 0.03 0.03 0.06 -0.06 18 8 0.00 0.00 0.01 0.01 0.00 0.03 0.04 -0.07 -0.08 19 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.06 0.01 20 1 0.00 0.01 0.00 -0.01 0.05 0.00 0.01 -0.01 0.02 21 1 0.00 -0.01 -0.01 0.01 -0.01 -0.02 -0.02 0.07 0.04 22 1 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.08 0.05 23 6 -0.02 -0.02 -0.01 -0.01 -0.09 0.14 0.00 -0.07 0.08 24 6 -0.01 -0.01 0.00 0.03 -0.02 -0.02 -0.01 0.02 -0.01 25 6 0.00 -0.01 0.00 0.00 -0.03 -0.01 -0.01 0.01 -0.02 26 6 0.00 0.02 -0.02 0.04 0.06 -0.01 -0.02 -0.01 -0.01 27 6 -0.01 0.00 -0.02 0.08 0.09 -0.04 0.05 -0.04 0.00 28 1 -0.01 -0.04 -0.02 0.06 -0.41 -0.01 0.01 -0.23 0.01 29 1 -0.02 0.00 -0.01 -0.01 -0.05 -0.02 -0.02 0.00 -0.02 30 1 -0.01 0.03 -0.02 0.04 0.12 0.03 -0.04 -0.03 -0.03 31 1 -0.02 0.00 0.00 0.08 0.08 -0.05 0.05 -0.08 -0.01 32 1 0.01 -0.01 0.01 0.03 -0.03 -0.05 -0.01 0.02 -0.02 33 8 -0.03 -0.01 -0.01 0.02 0.04 -0.01 0.00 0.03 0.00 34 8 -0.02 0.07 0.00 0.00 -0.02 -0.02 -0.01 0.00 -0.02 35 8 0.02 0.00 0.03 -0.04 -0.02 -0.02 0.00 -0.02 0.00 36 1 0.08 -0.05 0.01 -0.02 -0.06 -0.04 0.02 0.00 0.01 37 8 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.01 0.02 0.01 38 1 -0.01 -0.03 -0.02 0.14 0.01 0.18 -0.02 0.06 0.02 39 6 0.01 -0.01 0.02 -0.14 -0.06 0.27 -0.08 -0.04 0.13 40 8 0.02 -0.01 0.00 0.05 0.08 -0.06 0.03 0.06 -0.02 41 8 0.00 0.03 0.00 -0.02 0.03 -0.11 -0.03 0.03 -0.06 42 6 0.06 -0.07 -0.09 -0.05 0.02 0.04 0.00 -0.01 -0.01 43 6 0.02 -0.05 -0.04 0.01 0.01 0.00 0.01 -0.01 -0.01 44 6 0.06 -0.10 0.01 -0.03 0.01 0.00 0.00 -0.02 0.00 45 6 0.06 -0.14 0.13 -0.03 0.01 -0.03 0.00 -0.02 0.02 46 6 0.00 -0.10 0.01 -0.02 0.02 -0.02 0.00 -0.02 0.00 47 1 0.13 0.06 -0.03 -0.08 -0.05 0.02 0.01 0.00 0.00 48 1 0.06 -0.11 0.02 -0.06 0.02 0.01 -0.01 -0.02 0.01 49 1 0.10 -0.18 0.08 -0.03 0.03 -0.02 0.00 -0.03 0.01 50 1 -0.01 0.02 0.01 0.01 -0.02 -0.02 0.01 0.00 -0.01 51 1 -0.01 -0.04 -0.05 0.02 0.00 0.00 0.01 -0.01 -0.01 52 8 -0.16 0.07 0.02 0.04 -0.01 -0.01 -0.02 0.01 0.00 53 8 0.06 0.10 -0.02 0.01 -0.02 0.00 0.02 0.01 -0.01 54 8 0.04 0.03 -0.07 -0.01 -0.01 0.03 0.01 0.00 -0.01 55 1 -0.01 -0.29 -0.04 0.00 0.09 0.03 0.00 -0.05 0.01 56 8 -0.06 0.04 0.07 0.03 -0.02 -0.01 -0.01 0.02 0.01 57 1 -0.10 0.69 -0.26 0.02 0.18 -0.02 0.00 -0.04 0.03 58 6 0.10 -0.05 -0.08 -0.05 0.02 0.04 0.01 -0.01 -0.01 59 8 -0.02 0.02 0.04 0.02 -0.01 -0.02 0.00 0.00 0.01 60 8 -0.04 0.05 0.02 0.02 -0.01 -0.02 0.00 0.00 0.00 61 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 63 1 0.03 0.06 -0.03 -0.01 -0.02 0.01 0.00 0.01 0.00 64 1 0.00 -0.03 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 65 6 -0.02 0.03 0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 66 6 0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 67 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 -0.02 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 69 6 -0.01 0.05 0.01 0.00 -0.02 0.01 0.00 0.00 0.01 70 1 -0.01 0.05 0.00 0.00 0.01 0.00 0.00 0.02 0.00 71 1 0.02 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 72 1 -0.02 0.07 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 73 1 -0.03 0.04 0.01 -0.01 -0.02 0.01 -0.01 0.00 0.01 74 1 0.01 -0.03 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 75 8 -0.02 0.03 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 76 8 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 77 1 0.01 -0.03 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 78 8 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 79 1 0.01 -0.03 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 80 8 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 81 1 -0.03 0.00 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 82 6 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 83 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.01 0.01 0.01 -0.10 0.15 0.18 -0.06 0.13 0.09 86 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 88 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 85 86 87 A A A Frequencies -- 590.8649 604.5880 629.5997 Red. masses -- 1.5401 4.0839 4.1692 Frc consts -- 0.3168 0.8795 0.9737 IR Inten -- 73.4093 28.8341 6.5265 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.03 -0.01 0.00 -0.03 0.01 -0.01 2 6 -0.02 -0.01 0.00 0.05 0.01 0.02 0.05 0.00 0.02 3 6 0.00 -0.01 -0.01 0.01 0.04 -0.01 0.03 0.04 -0.01 4 6 0.02 0.00 0.00 0.00 0.04 -0.02 0.01 0.06 -0.04 5 6 0.01 0.00 -0.03 -0.04 0.00 0.03 -0.03 0.02 0.05 6 1 0.01 0.00 -0.01 -0.01 0.03 -0.01 0.01 0.02 -0.01 7 1 0.01 0.01 0.01 0.05 0.02 -0.02 0.06 0.05 -0.04 8 1 0.00 -0.01 -0.06 -0.03 -0.02 0.08 -0.01 -0.01 0.15 9 1 -0.02 -0.01 0.00 0.07 0.00 0.01 0.06 -0.02 0.01 10 8 -0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.01 11 8 -0.02 0.00 0.02 0.05 -0.02 -0.02 0.04 -0.01 -0.03 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.00 -0.01 0.02 -0.01 0.02 0.02 -0.01 0.02 14 8 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.03 -0.02 15 1 -0.01 0.01 0.00 0.02 -0.01 0.03 0.04 -0.02 0.05 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 23 6 0.03 0.02 0.02 -0.11 -0.03 -0.08 -0.11 0.03 -0.05 24 6 0.04 0.00 0.03 0.00 -0.04 -0.02 0.09 -0.03 0.00 25 6 0.00 -0.02 -0.03 0.03 -0.02 0.01 0.08 -0.02 -0.02 26 6 -0.03 0.00 -0.05 -0.01 0.00 0.01 -0.02 -0.02 0.00 27 6 -0.01 -0.03 -0.01 -0.07 0.00 -0.03 -0.11 0.02 -0.02 28 1 0.03 0.05 0.04 -0.11 -0.07 -0.10 -0.10 0.06 -0.03 29 1 -0.06 0.00 -0.05 0.08 -0.03 0.02 0.11 -0.04 -0.01 30 1 -0.07 0.00 -0.07 0.00 0.01 0.02 -0.03 -0.02 0.00 31 1 0.00 -0.11 -0.04 -0.14 0.05 0.06 -0.18 0.07 0.07 32 1 0.05 -0.01 0.03 -0.01 -0.02 -0.01 0.14 -0.02 0.06 33 8 0.03 0.03 0.03 -0.10 -0.06 -0.07 -0.09 -0.04 -0.02 34 8 0.03 0.01 -0.02 -0.01 -0.01 0.12 0.11 0.03 0.06 35 8 0.02 -0.01 0.04 0.01 0.04 0.04 0.00 0.03 0.00 36 1 0.13 -0.09 0.01 0.10 -0.04 0.00 -0.03 0.09 0.03 37 8 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.02 0.01 -0.01 38 1 0.03 0.02 0.05 -0.06 0.01 -0.05 -0.07 0.01 -0.06 39 6 -0.01 0.01 -0.03 0.05 -0.02 0.01 0.06 0.02 -0.02 40 8 -0.02 0.01 0.00 0.06 -0.04 0.02 0.01 -0.06 0.01 41 8 -0.01 -0.03 0.00 0.01 0.09 0.02 0.04 0.04 0.03 42 6 -0.04 0.00 0.03 0.03 0.04 -0.01 -0.10 -0.12 0.04 43 6 0.00 0.01 -0.01 -0.04 0.06 0.08 -0.03 0.01 -0.08 44 6 -0.04 0.00 0.00 0.11 0.08 0.01 -0.02 0.02 -0.01 45 6 -0.03 -0.01 -0.02 0.12 0.06 -0.03 0.00 -0.08 0.05 46 6 -0.01 0.01 -0.03 0.01 0.03 0.09 0.07 -0.08 0.02 47 1 -0.06 -0.09 0.02 -0.02 0.13 -0.05 -0.14 -0.45 0.00 48 1 -0.08 0.02 0.00 0.19 0.07 -0.04 -0.06 0.03 0.00 49 1 -0.03 0.02 0.01 0.16 0.06 -0.04 -0.07 -0.15 0.02 50 1 0.02 -0.03 -0.04 -0.09 -0.02 0.12 0.02 -0.03 0.03 51 1 0.01 0.00 -0.01 -0.09 0.06 0.09 -0.07 -0.03 -0.06 52 8 0.02 0.00 -0.01 0.07 -0.02 -0.02 -0.06 0.03 -0.08 53 8 0.01 -0.01 0.00 -0.13 -0.04 0.05 0.01 0.01 0.00 54 8 0.00 -0.01 0.02 -0.03 0.00 -0.02 0.01 -0.01 0.03 55 1 0.02 0.13 0.03 -0.02 0.05 -0.17 0.02 0.09 0.06 56 8 0.02 -0.04 0.01 0.00 -0.11 -0.05 -0.02 0.06 0.03 57 1 -0.02 0.88 -0.24 -0.04 0.54 -0.37 0.00 -0.29 0.12 58 6 -0.06 0.02 0.05 0.03 0.00 -0.04 -0.17 0.02 0.17 59 8 0.02 -0.01 -0.01 -0.03 -0.01 -0.01 0.09 0.00 -0.01 60 8 0.02 0.00 -0.02 -0.01 -0.02 0.02 0.05 0.05 -0.09 61 6 0.00 0.01 0.00 0.00 -0.02 0.01 0.01 0.07 -0.02 62 1 -0.01 0.00 0.01 0.02 0.01 0.01 -0.06 0.00 -0.01 63 1 -0.01 -0.01 0.01 0.01 -0.03 0.01 -0.03 0.06 -0.02 64 1 0.00 0.04 0.00 0.00 -0.05 0.02 0.01 0.18 -0.05 65 6 0.00 0.00 0.01 0.02 -0.05 -0.05 0.01 0.00 0.01 66 6 0.00 0.00 -0.01 -0.02 0.01 0.03 0.00 0.00 -0.01 67 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 68 6 0.01 -0.01 0.00 -0.01 0.02 -0.01 0.01 -0.01 0.01 69 6 0.00 -0.01 0.01 -0.04 0.00 -0.08 0.01 0.00 0.02 70 1 0.01 0.00 0.00 -0.06 -0.10 0.02 0.03 0.00 0.00 71 1 0.00 0.01 0.00 -0.01 0.01 0.03 -0.01 0.00 0.01 72 1 0.01 -0.03 0.00 0.00 0.08 0.00 0.01 -0.03 0.00 73 1 -0.01 -0.02 0.01 0.05 0.03 -0.08 0.00 0.00 0.03 74 1 0.00 0.00 -0.01 -0.04 0.02 0.05 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.04 -0.05 -0.02 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.04 0.04 0.00 0.00 0.00 77 1 0.00 0.00 0.01 0.01 0.04 0.03 0.00 0.00 0.01 78 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 79 1 0.00 0.02 0.01 -0.01 -0.03 -0.03 0.03 0.02 0.03 80 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 -0.01 81 1 0.01 0.03 0.00 0.01 -0.09 -0.06 0.00 0.34 0.17 82 6 -0.01 0.00 0.00 0.07 0.00 0.01 0.00 0.00 0.00 83 8 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 0.00 85 1 -0.01 0.01 -0.02 0.06 -0.03 0.01 0.07 -0.11 -0.04 86 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 87 1 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 -0.01 0.00 89 1 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 638.3975 654.4833 656.2491 Red. masses -- 4.4543 5.1413 5.3265 Frc consts -- 1.0696 1.2975 1.3515 IR Inten -- 0.9769 4.1962 49.6866 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 -0.02 -0.01 0.01 0.00 -0.03 0.02 2 6 -0.04 0.01 -0.01 0.00 0.01 0.00 -0.01 0.02 0.00 3 6 -0.03 -0.03 0.01 0.00 0.02 0.00 -0.02 0.00 0.01 4 6 -0.01 -0.07 0.04 0.01 0.00 0.00 -0.01 -0.04 0.03 5 6 0.03 -0.02 -0.05 -0.02 -0.02 -0.01 -0.01 -0.03 -0.03 6 1 -0.02 -0.02 0.01 0.00 0.04 -0.01 -0.02 0.02 -0.01 7 1 -0.06 -0.06 0.04 0.03 -0.01 0.00 -0.01 -0.05 0.02 8 1 0.00 0.01 -0.15 -0.03 -0.03 -0.03 -0.03 -0.01 -0.11 9 1 -0.04 0.03 -0.01 -0.01 0.02 0.00 0.00 0.03 0.00 10 8 0.01 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.03 -0.01 11 8 -0.03 0.01 0.02 0.02 -0.09 -0.04 0.02 -0.06 -0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 -0.01 0.01 -0.02 0.02 -0.01 0.02 0.01 0.00 0.00 14 8 0.02 0.03 0.02 0.00 0.00 0.01 0.01 0.02 0.02 15 1 -0.04 0.02 -0.05 -0.02 0.00 0.00 -0.04 0.01 -0.03 16 6 0.00 -0.01 0.01 0.01 0.00 0.00 0.01 -0.01 0.01 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 20 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 21 1 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.00 22 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 6 0.10 -0.04 0.03 -0.07 0.20 0.10 -0.03 0.11 0.05 24 6 -0.09 0.04 -0.01 0.00 -0.05 -0.03 -0.02 -0.03 -0.02 25 6 -0.08 0.04 0.04 0.02 -0.02 -0.11 0.00 -0.01 -0.06 26 6 0.02 0.01 0.01 0.09 0.09 -0.04 0.06 0.06 -0.02 27 6 0.10 -0.02 0.01 -0.01 0.14 0.14 0.02 0.09 0.08 28 1 0.10 -0.06 0.02 -0.11 0.28 0.14 -0.05 0.14 0.07 29 1 -0.10 0.06 0.03 -0.09 -0.05 -0.18 -0.08 -0.02 -0.10 30 1 0.04 0.01 0.03 0.02 0.05 -0.11 0.02 0.05 -0.05 31 1 0.16 -0.05 -0.06 -0.04 0.24 0.19 0.00 0.14 0.11 32 1 -0.13 0.04 -0.04 0.00 -0.04 0.01 -0.03 -0.02 0.00 33 8 0.06 0.02 0.03 0.00 -0.03 0.04 0.00 -0.02 0.02 34 8 -0.09 -0.01 -0.09 -0.03 0.01 -0.03 -0.04 0.00 -0.02 35 8 0.00 -0.03 -0.02 -0.06 -0.03 -0.02 -0.03 -0.02 -0.01 36 1 -0.03 -0.04 -0.03 -0.01 0.02 0.02 -0.01 -0.01 0.00 37 8 0.02 0.00 0.01 0.02 -0.09 -0.04 0.01 -0.05 -0.02 38 1 0.06 0.00 0.05 0.10 -0.20 -0.06 0.07 -0.12 -0.02 39 6 -0.04 -0.02 0.01 0.01 0.15 0.07 0.00 0.08 0.05 40 8 0.00 0.05 0.00 -0.12 -0.06 -0.07 -0.07 -0.03 -0.04 41 8 -0.04 -0.02 -0.02 0.15 -0.10 0.04 0.08 -0.06 0.02 42 6 -0.04 -0.12 0.02 0.00 0.01 0.00 0.01 0.00 0.01 43 6 -0.03 0.09 0.02 0.01 0.01 0.02 0.00 0.03 0.02 44 6 0.13 0.06 0.02 0.02 -0.02 0.01 0.03 0.04 0.00 45 6 0.14 -0.09 0.10 0.02 -0.02 0.02 0.03 0.01 0.00 46 6 0.05 -0.11 0.02 -0.02 -0.01 0.00 0.00 -0.01 0.01 47 1 -0.11 -0.26 -0.04 -0.01 0.06 0.00 -0.03 0.00 -0.02 48 1 0.15 0.08 -0.05 0.02 -0.01 0.00 0.04 0.04 -0.02 49 1 0.14 -0.18 0.03 0.05 -0.02 0.01 0.03 0.00 -0.01 50 1 0.14 0.01 0.00 0.00 0.01 -0.01 0.02 -0.01 0.01 51 1 -0.14 0.07 0.04 0.00 0.00 0.02 -0.03 0.05 0.01 52 8 0.03 0.03 -0.08 0.00 0.01 0.01 0.05 0.00 -0.03 53 8 -0.12 -0.01 0.06 0.00 0.06 0.00 -0.07 -0.12 0.04 54 8 0.00 0.00 -0.03 0.00 0.01 -0.02 -0.01 0.00 0.00 55 1 0.00 0.03 -0.16 0.00 -0.04 -0.04 0.00 0.05 -0.04 56 8 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 57 1 -0.03 -0.07 -0.13 0.00 0.06 -0.03 0.00 0.09 -0.06 58 6 -0.07 -0.02 0.06 0.02 0.00 -0.02 0.00 -0.01 0.00 59 8 0.05 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 60 8 0.00 0.03 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 61 6 0.01 0.07 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 62 1 -0.03 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 63 1 -0.01 0.08 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.01 0.12 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 65 6 -0.02 -0.07 -0.06 -0.08 -0.12 -0.04 0.13 0.18 0.04 66 6 -0.01 0.01 0.03 0.00 0.02 0.02 0.00 -0.04 -0.03 67 6 0.01 0.01 0.04 0.03 0.04 0.05 -0.04 -0.06 -0.08 68 6 0.01 0.01 0.00 0.05 -0.04 0.02 -0.10 0.10 -0.04 69 6 -0.07 -0.02 -0.08 -0.03 -0.12 -0.06 0.01 0.21 0.07 70 1 -0.11 -0.13 0.03 -0.12 -0.12 -0.01 0.16 0.17 0.03 71 1 -0.01 0.04 0.06 0.00 0.11 0.09 0.00 -0.19 -0.16 72 1 0.03 0.09 0.01 0.05 0.03 0.06 -0.08 0.02 -0.10 73 1 0.04 0.00 -0.07 0.03 -0.14 -0.04 -0.03 0.26 0.04 74 1 -0.04 0.02 0.06 -0.03 0.03 0.04 0.03 -0.05 -0.05 75 8 0.04 -0.06 -0.03 0.02 -0.08 -0.03 -0.03 0.11 0.04 76 8 0.00 0.05 0.04 0.00 0.05 0.04 0.00 -0.07 -0.06 77 1 0.02 0.05 0.04 -0.02 0.03 0.02 0.04 -0.05 -0.04 78 8 0.00 0.01 -0.01 -0.01 0.06 0.00 0.02 -0.10 -0.01 79 1 0.05 0.00 0.02 -0.01 0.03 -0.01 0.02 -0.06 0.01 80 8 0.02 -0.02 -0.03 0.02 0.04 -0.02 -0.03 -0.08 0.04 81 1 0.03 0.43 0.18 0.06 -0.17 -0.19 -0.11 0.27 0.33 82 6 0.04 -0.01 0.01 -0.09 -0.02 0.03 0.19 0.03 -0.04 83 8 -0.01 0.02 0.00 0.02 0.02 -0.01 -0.05 -0.02 0.03 84 8 -0.01 0.00 0.02 0.03 0.01 0.02 -0.05 -0.03 -0.03 85 1 -0.06 0.11 0.03 0.03 -0.39 0.03 0.01 -0.21 0.04 86 6 0.00 0.03 -0.01 0.00 0.05 -0.02 0.00 -0.08 0.03 87 1 0.00 0.03 -0.01 -0.01 0.08 -0.02 0.02 -0.15 0.04 88 1 0.00 0.03 0.00 -0.01 0.03 0.01 0.03 -0.03 -0.02 89 1 0.00 0.05 -0.01 -0.01 0.04 0.00 0.02 -0.06 0.00 91 92 93 A A A Frequencies -- 664.3924 664.5527 716.5387 Red. masses -- 1.3349 4.2365 5.0122 Frc consts -- 0.3472 1.1023 1.5162 IR Inten -- 61.8599 65.2319 5.3804 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.06 0.13 -0.05 0.00 0.00 0.00 2 6 0.00 0.01 0.00 -0.02 -0.05 -0.02 -0.01 0.00 0.00 3 6 -0.02 0.00 0.00 0.14 0.03 -0.03 0.00 0.00 0.00 4 6 -0.01 -0.02 0.02 0.07 0.22 -0.16 0.00 0.00 0.00 5 6 0.00 -0.01 -0.02 0.02 0.13 0.14 0.00 0.00 0.00 6 1 -0.02 0.00 0.00 0.14 -0.01 0.03 0.01 0.00 0.00 7 1 -0.01 -0.03 0.01 0.13 0.25 -0.12 0.00 0.00 0.00 8 1 -0.01 0.00 -0.05 0.12 -0.01 0.49 0.00 0.00 0.00 9 1 0.01 0.01 0.00 -0.08 -0.11 0.01 -0.01 0.00 0.00 10 8 0.00 0.01 -0.01 -0.03 -0.12 0.05 0.00 0.00 0.00 11 8 0.01 0.00 0.00 -0.08 0.01 -0.01 0.00 -0.01 0.00 12 8 0.00 0.00 -0.01 0.03 -0.02 0.07 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.01 -0.01 0.06 0.00 0.00 0.00 14 8 0.01 0.01 0.01 -0.07 -0.09 -0.07 0.00 0.00 0.00 15 1 -0.02 0.01 -0.01 0.16 -0.06 0.14 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 -0.03 0.05 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.04 -0.01 -0.01 0.00 0.00 0.00 18 8 0.00 0.01 0.00 -0.03 -0.06 0.01 0.00 0.00 0.00 19 6 0.00 0.01 0.00 0.01 -0.06 -0.01 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.00 -0.10 -0.02 0.00 -0.01 0.00 21 1 0.00 0.01 0.00 0.00 -0.11 -0.02 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 23 6 -0.01 0.00 -0.01 0.05 0.02 0.07 0.00 0.00 0.00 24 6 0.00 -0.01 0.00 -0.03 0.03 -0.01 -0.01 0.00 0.00 25 6 0.01 -0.01 0.00 -0.02 0.02 -0.01 -0.01 0.01 0.00 26 6 0.00 0.01 0.00 -0.02 -0.05 0.00 0.01 0.01 0.00 27 6 0.00 0.01 0.00 0.00 -0.05 0.06 0.01 0.01 0.01 28 1 -0.01 -0.01 -0.01 -0.01 0.10 0.10 -0.01 0.00 0.00 29 1 0.01 -0.01 0.00 -0.02 0.01 -0.01 -0.03 0.01 -0.01 30 1 0.00 0.01 0.00 -0.02 -0.10 -0.04 0.01 0.01 0.00 31 1 -0.01 0.01 0.01 0.07 -0.06 -0.03 0.01 0.02 0.02 32 1 0.01 -0.01 0.00 -0.07 0.04 -0.03 -0.02 0.00 -0.01 33 8 -0.01 0.00 -0.01 0.07 0.01 0.02 0.00 0.00 0.00 34 8 0.00 -0.01 0.02 -0.05 -0.01 -0.05 -0.01 -0.01 0.01 35 8 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 36 1 0.01 -0.01 0.00 0.04 -0.01 0.01 0.00 -0.01 -0.01 37 8 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.03 0.02 0.02 0.01 -0.01 0.00 39 6 0.00 0.00 0.01 -0.01 0.03 -0.02 0.00 0.00 0.00 40 8 0.00 0.00 0.00 -0.04 0.02 -0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 42 6 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.02 0.01 43 6 -0.01 -0.03 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.05 44 6 -0.01 -0.02 0.00 0.03 0.00 0.01 0.01 0.02 0.01 45 6 -0.01 0.06 -0.03 0.02 0.00 0.00 0.02 0.03 -0.01 46 6 -0.02 0.04 -0.01 -0.02 0.01 -0.01 0.01 0.00 0.01 47 1 0.03 0.07 0.01 -0.01 0.07 -0.01 0.02 0.01 0.02 48 1 0.04 -0.05 0.04 0.04 -0.01 0.00 0.06 0.00 0.03 49 1 0.02 0.10 -0.01 0.06 0.02 0.00 0.02 0.03 -0.01 50 1 -0.05 0.02 0.00 0.02 0.02 -0.02 0.01 -0.01 0.01 51 1 0.00 -0.03 -0.01 -0.01 0.02 0.02 -0.01 -0.01 -0.05 52 8 -0.01 -0.03 0.02 0.02 -0.01 0.00 -0.02 -0.01 0.02 53 8 0.02 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.04 -0.04 54 8 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.03 55 1 -0.01 -0.02 0.01 0.00 -0.01 -0.04 -0.02 -0.09 0.03 56 8 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 57 1 0.00 0.02 -0.01 0.00 0.05 -0.05 0.00 0.02 -0.03 58 6 0.04 -0.02 -0.01 0.03 -0.02 -0.02 0.02 -0.02 -0.02 59 8 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 60 8 0.00 0.01 0.02 -0.01 0.00 0.01 -0.01 0.01 0.00 61 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 62 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 64 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 65 6 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.02 -0.10 0.26 66 6 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 0.07 -0.09 67 6 0.01 0.01 0.01 0.00 0.00 0.00 0.09 0.02 0.00 68 6 0.02 -0.02 0.02 -0.01 0.01 0.00 0.04 -0.04 0.02 69 6 0.01 -0.02 -0.01 -0.01 0.02 -0.01 -0.14 -0.05 0.07 70 1 -0.02 0.00 0.00 -0.02 0.00 0.01 -0.05 -0.31 0.38 71 1 -0.01 0.03 0.06 0.00 -0.01 0.01 0.07 0.04 0.04 72 1 0.02 -0.01 0.03 0.00 0.02 0.00 0.03 0.04 0.08 73 1 0.00 0.00 -0.02 0.01 0.03 -0.02 -0.32 -0.16 0.11 74 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.13 75 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 -0.05 76 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 77 1 0.02 0.02 0.01 0.02 0.01 0.00 -0.12 0.02 0.07 78 8 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.04 0.02 79 1 0.09 0.05 0.07 0.04 0.01 0.02 -0.07 0.07 0.02 80 8 0.00 -0.04 -0.03 0.00 -0.02 -0.01 0.02 0.05 -0.01 81 1 0.00 0.86 0.42 -0.01 0.38 0.21 0.04 0.05 -0.06 82 6 -0.03 0.00 0.00 0.02 0.00 0.00 0.25 -0.10 0.01 83 8 0.01 0.00 0.00 0.00 0.00 0.01 -0.07 -0.10 -0.21 84 8 0.01 0.00 0.00 0.00 -0.01 0.00 -0.06 0.17 0.02 85 1 0.00 -0.01 0.01 -0.02 -0.02 -0.01 0.00 0.01 -0.01 86 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 87 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.17 0.03 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.21 0.23 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.00 94 95 96 A A A Frequencies -- 730.1014 739.6778 741.9461 Red. masses -- 4.7528 5.4480 4.8671 Frc consts -- 1.4927 1.7562 1.5786 IR Inten -- 16.1427 3.6291 1.2291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.03 0.09 -0.12 -0.06 -0.06 0.08 0.04 2 6 -0.06 -0.02 0.01 -0.01 0.07 -0.10 0.05 -0.06 0.10 3 6 0.02 -0.07 -0.01 -0.03 0.20 0.03 0.02 -0.16 -0.02 4 6 0.03 0.00 -0.01 -0.02 0.04 -0.01 0.00 -0.04 0.02 5 6 0.04 0.03 0.00 -0.04 -0.05 0.01 0.02 0.03 -0.01 6 1 0.06 -0.06 0.00 -0.06 0.19 0.03 0.02 -0.16 -0.03 7 1 -0.04 0.04 0.00 0.12 -0.02 -0.04 -0.10 0.00 0.04 8 1 0.04 -0.05 0.00 -0.03 0.09 0.06 0.01 -0.05 -0.05 9 1 -0.09 0.01 0.03 0.02 0.02 -0.12 0.04 -0.04 0.11 10 8 -0.06 0.02 0.02 0.12 -0.12 -0.03 -0.08 0.10 0.02 11 8 -0.02 -0.10 0.00 -0.04 0.06 -0.01 0.04 0.02 0.02 12 8 0.00 0.00 0.01 0.02 -0.03 0.05 -0.02 0.03 -0.06 13 1 -0.05 0.03 -0.07 0.18 -0.11 0.28 -0.14 0.09 -0.24 14 8 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.02 0.01 0.01 15 1 0.01 0.00 -0.01 -0.01 -0.01 0.04 0.00 0.01 -0.03 16 6 -0.01 0.05 0.02 0.02 -0.10 -0.04 -0.02 0.06 0.03 17 8 0.06 0.02 -0.02 -0.13 -0.04 0.05 0.09 0.03 -0.03 18 8 -0.03 -0.05 0.00 0.06 0.11 0.00 -0.04 -0.07 0.00 19 6 0.01 -0.03 -0.01 -0.02 0.05 0.01 0.01 -0.03 -0.01 20 1 -0.01 -0.09 -0.01 0.02 0.18 0.02 -0.01 -0.12 -0.02 21 1 -0.01 -0.09 -0.01 0.02 0.17 0.01 -0.01 -0.12 -0.01 22 1 -0.06 0.05 0.03 0.12 -0.13 -0.06 -0.09 0.09 0.05 23 6 -0.02 -0.05 -0.01 0.00 0.01 0.04 0.04 0.05 -0.06 24 6 -0.04 -0.05 0.02 -0.05 0.07 -0.03 -0.04 0.06 -0.02 25 6 -0.08 0.04 -0.03 -0.04 0.02 0.01 -0.01 0.00 0.06 26 6 0.14 0.19 -0.02 -0.04 -0.08 0.02 -0.07 -0.11 0.02 27 6 0.12 0.09 0.12 -0.01 -0.06 0.04 -0.06 -0.03 -0.14 28 1 -0.09 0.01 0.00 -0.08 0.06 0.05 0.14 -0.10 -0.13 29 1 -0.26 0.06 -0.11 0.00 0.01 0.02 0.11 0.00 0.12 30 1 0.07 0.22 -0.04 -0.03 -0.13 -0.02 0.03 -0.11 0.08 31 1 0.08 0.24 0.20 0.04 -0.06 -0.02 -0.08 -0.12 -0.14 32 1 -0.03 -0.07 -0.02 -0.12 0.09 -0.05 -0.10 0.09 -0.03 33 8 -0.03 0.02 -0.02 0.02 -0.03 -0.02 0.03 -0.05 -0.02 34 8 -0.01 -0.01 0.06 -0.05 -0.02 0.02 -0.05 -0.01 0.01 35 8 -0.05 -0.05 -0.04 0.02 -0.02 0.01 0.04 0.03 0.02 36 1 -0.07 -0.07 -0.05 0.05 -0.03 0.01 0.03 -0.01 0.00 37 8 -0.03 -0.01 0.01 0.03 -0.01 0.00 0.04 -0.01 -0.01 38 1 0.14 -0.19 0.02 -0.04 0.05 -0.02 -0.03 0.10 0.03 39 6 0.03 -0.09 -0.11 0.01 0.04 0.01 -0.04 0.09 0.17 40 8 0.09 -0.03 0.06 -0.04 0.01 -0.01 -0.08 0.03 -0.08 41 8 -0.08 0.05 0.00 0.03 -0.02 0.01 0.10 -0.04 0.00 42 6 0.03 -0.10 0.00 0.01 -0.12 0.02 0.00 -0.09 0.01 43 6 -0.04 -0.02 -0.04 -0.05 -0.01 -0.05 -0.03 0.00 -0.04 44 6 0.02 0.14 -0.02 0.04 0.19 -0.02 0.03 0.14 -0.02 45 6 0.00 0.12 -0.04 0.02 0.14 -0.04 0.01 0.10 -0.03 46 6 0.06 -0.03 0.00 0.04 -0.04 0.03 0.03 -0.03 0.03 47 1 0.08 -0.17 0.04 0.04 -0.11 0.04 0.02 -0.07 0.02 48 1 0.14 0.11 -0.02 0.19 0.15 -0.04 0.14 0.11 -0.03 49 1 -0.13 0.10 -0.01 -0.13 0.10 -0.02 -0.09 0.06 -0.01 50 1 0.01 -0.07 0.01 0.03 -0.09 0.04 0.02 -0.07 0.03 51 1 -0.02 -0.08 -0.02 -0.04 -0.09 -0.02 -0.03 -0.07 -0.02 52 8 -0.06 -0.05 0.02 -0.07 -0.07 0.02 -0.05 -0.05 0.01 53 8 0.03 0.02 -0.04 0.03 0.03 -0.05 0.02 0.02 -0.04 54 8 -0.01 -0.03 0.03 -0.01 -0.03 0.04 -0.01 -0.02 0.03 55 1 0.00 0.05 0.03 0.00 0.05 0.01 0.00 0.03 0.01 56 8 0.01 -0.03 0.00 0.01 -0.04 -0.01 0.00 -0.02 -0.01 57 1 0.00 0.14 -0.05 0.00 0.13 -0.08 0.00 0.04 -0.05 58 6 -0.01 -0.05 0.00 0.03 -0.08 -0.04 0.03 -0.06 -0.03 59 8 0.03 0.01 0.04 0.04 0.01 0.06 0.02 0.01 0.05 60 8 -0.02 0.03 -0.03 -0.04 0.05 -0.04 -0.03 0.04 -0.03 61 6 0.01 0.04 -0.01 0.02 0.05 -0.01 0.01 0.03 0.00 62 1 -0.03 -0.04 -0.02 -0.04 -0.07 -0.03 -0.03 -0.05 -0.02 63 1 0.00 0.08 -0.03 0.01 0.12 -0.05 0.01 0.08 -0.04 64 1 0.01 0.07 -0.04 0.01 0.09 -0.05 0.00 0.06 -0.04 65 6 0.03 0.03 0.00 0.03 0.04 0.00 0.02 0.03 0.00 66 6 0.00 0.00 -0.02 0.00 0.01 -0.04 0.00 0.01 -0.03 67 6 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 68 6 0.02 -0.04 0.02 0.03 -0.05 0.03 0.02 -0.04 0.02 69 6 0.06 -0.01 0.02 0.06 -0.02 0.02 0.04 -0.02 0.01 70 1 0.09 0.08 -0.06 0.09 0.08 -0.06 0.07 0.06 -0.04 71 1 -0.02 0.00 0.01 -0.02 0.00 0.02 -0.01 0.01 0.01 72 1 0.01 -0.10 0.01 0.01 -0.12 0.02 0.01 -0.08 0.02 73 1 0.02 -0.01 0.01 0.01 -0.03 0.01 0.01 -0.02 0.01 74 1 0.02 0.01 -0.03 0.03 0.01 -0.05 0.02 0.01 -0.04 75 8 -0.01 0.00 0.02 -0.02 0.00 0.02 -0.01 0.00 0.02 76 8 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 77 1 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 0.01 78 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.01 79 1 -0.01 0.01 0.00 -0.02 0.02 0.00 -0.02 0.02 0.00 80 8 -0.01 0.00 0.01 -0.02 0.00 0.02 -0.02 0.00 0.01 81 1 0.01 -0.13 -0.09 0.01 -0.14 -0.12 0.01 -0.11 -0.09 82 6 -0.06 0.01 0.00 -0.04 0.02 -0.01 -0.03 0.01 -0.01 83 8 0.01 0.01 0.02 0.01 0.01 0.02 0.01 0.01 0.02 84 8 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.01 85 1 0.08 0.20 -0.23 -0.02 -0.05 0.03 -0.14 -0.21 0.37 86 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 87 1 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 88 1 -0.01 0.02 -0.03 -0.01 0.02 -0.02 -0.01 0.01 -0.02 89 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 97 98 99 A A A Frequencies -- 755.4472 764.4459 766.2421 Red. masses -- 5.6541 4.7562 6.3028 Frc consts -- 1.9012 1.6376 2.1803 IR Inten -- 52.0637 53.6788 11.6708 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 -0.09 0.03 -0.32 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.05 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.06 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.21 -0.07 0.66 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.06 0.06 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.04 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 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.04 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.03 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.19 -0.09 0.50 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 -0.11 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 -0.14 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.06 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.12 0.05 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.04 23 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 24 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 25 6 0.01 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 26 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 28 1 0.00 0.01 0.01 0.00 0.00 0.00 0.02 0.00 0.00 29 1 0.01 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 30 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 31 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 32 1 0.02 -0.02 0.01 0.01 -0.02 0.00 0.00 -0.03 -0.01 33 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 34 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 35 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 36 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 37 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.02 39 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 43 6 -0.01 0.02 0.05 0.00 0.01 0.02 0.00 0.00 0.00 44 6 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 0.01 0.00 45 6 0.01 -0.04 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 46 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 47 1 -0.02 0.03 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 48 1 -0.03 -0.03 -0.01 -0.01 0.01 -0.01 0.01 0.01 0.00 49 1 0.05 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 50 1 -0.01 0.04 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 51 1 -0.02 0.01 0.06 -0.01 -0.01 0.03 0.00 0.00 0.00 52 8 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 53 8 -0.02 0.07 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 54 8 0.01 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 55 1 0.01 0.03 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 56 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 58 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 59 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.01 0.00 64 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.03 0.09 -0.13 0.00 0.11 0.03 0.00 0.00 0.00 66 6 0.06 0.19 -0.20 -0.03 -0.19 0.18 0.00 0.00 0.00 67 6 0.16 0.04 -0.03 -0.15 0.00 0.11 0.00 0.00 0.00 68 6 0.11 -0.18 0.10 0.05 -0.14 0.00 0.00 0.00 0.00 69 6 0.03 -0.12 -0.13 -0.01 -0.14 -0.08 0.00 0.00 0.00 70 1 -0.11 0.02 -0.05 -0.11 0.08 0.13 0.00 0.00 0.00 71 1 0.11 0.11 0.08 -0.18 0.15 0.15 0.00 0.00 0.00 72 1 0.01 -0.16 0.25 0.07 -0.18 -0.05 0.00 0.00 0.00 73 1 0.05 -0.16 -0.11 -0.13 -0.34 0.02 0.00 0.01 0.00 74 1 0.18 0.18 -0.29 -0.12 -0.27 0.18 0.00 0.00 0.00 75 8 -0.14 -0.01 0.10 -0.02 0.12 0.01 0.00 0.00 0.00 76 8 -0.03 -0.03 0.01 0.06 -0.05 -0.09 0.00 0.00 0.00 77 1 -0.18 0.12 0.23 0.22 -0.21 -0.32 0.00 0.00 0.00 78 8 -0.02 -0.04 0.06 0.00 0.23 -0.04 0.00 0.00 0.00 79 1 -0.18 0.23 0.05 0.21 -0.08 -0.01 0.00 0.00 0.00 80 8 -0.10 -0.01 0.08 0.01 0.01 -0.02 0.00 0.00 0.00 81 1 0.00 0.08 -0.06 0.06 0.00 -0.12 0.00 0.00 0.00 82 6 0.22 0.09 -0.06 0.20 0.04 -0.05 0.00 0.00 0.00 83 8 -0.04 0.04 0.12 -0.04 0.00 0.02 0.00 0.00 0.00 84 8 -0.06 -0.09 -0.05 -0.05 -0.02 -0.04 0.00 0.00 0.00 85 1 0.01 0.01 -0.03 0.01 0.01 -0.03 0.01 0.01 -0.04 86 6 0.00 -0.03 0.02 0.00 -0.04 0.02 0.00 0.00 0.00 87 1 0.02 -0.19 0.02 0.01 -0.11 0.03 0.00 0.00 0.00 88 1 0.01 0.11 -0.14 0.02 0.00 -0.02 0.00 0.00 0.00 89 1 0.02 -0.10 -0.03 0.02 -0.03 -0.01 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 772.8435 804.7619 814.4826 Red. masses -- 3.6902 3.6495 1.6527 Frc consts -- 1.2986 1.3926 0.6460 IR Inten -- 61.9764 16.2430 33.7497 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 0.09 -0.01 0.01 0.02 0.00 0.01 3 6 0.00 0.01 0.00 0.02 -0.05 -0.01 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 -0.03 -0.02 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.04 -0.01 0.01 -0.01 0.00 0.00 6 1 0.00 0.01 0.00 -0.01 -0.08 0.01 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 -0.03 -0.04 0.01 0.00 0.00 0.00 8 1 0.01 0.00 0.03 -0.05 0.01 -0.02 -0.01 0.00 0.00 9 1 -0.01 0.01 -0.01 0.07 0.01 0.02 0.01 -0.01 0.01 10 8 0.01 -0.01 0.00 0.00 0.06 0.01 0.00 0.01 0.00 11 8 0.00 -0.01 0.00 0.03 0.04 -0.07 0.01 0.01 -0.01 12 8 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 -0.01 13 1 0.01 -0.01 0.02 -0.05 0.03 -0.08 -0.01 0.01 -0.01 14 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 0.01 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 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 -0.02 0.03 0.01 0.00 0.00 0.00 23 6 -0.04 0.02 -0.08 -0.03 0.01 0.12 -0.02 0.00 0.00 24 6 -0.01 0.29 0.00 0.07 0.21 -0.04 -0.02 0.03 0.02 25 6 -0.15 0.08 0.06 0.04 -0.02 -0.04 -0.08 0.04 0.05 26 6 0.02 0.00 0.03 -0.02 -0.05 0.04 -0.01 -0.02 -0.01 27 6 0.01 0.03 0.04 -0.06 0.04 0.02 -0.02 0.00 -0.01 28 1 -0.10 0.00 -0.09 -0.03 0.11 0.16 -0.06 -0.05 -0.02 29 1 -0.19 0.02 0.03 0.13 -0.16 -0.03 -0.11 0.08 0.04 30 1 0.09 -0.04 0.04 0.00 -0.07 0.03 0.02 -0.04 0.00 31 1 -0.04 0.17 0.12 -0.03 0.10 -0.01 -0.02 0.00 0.00 32 1 -0.07 0.36 0.05 0.03 0.28 0.07 -0.03 0.02 -0.04 33 8 0.03 -0.08 -0.07 0.00 -0.01 0.07 0.03 -0.03 -0.05 34 8 0.06 -0.04 0.06 0.03 -0.04 -0.09 0.00 -0.01 0.04 35 8 -0.02 -0.15 -0.04 -0.03 -0.09 -0.01 0.02 -0.01 0.00 36 1 -0.02 -0.20 -0.06 0.03 -0.06 0.01 -0.01 -0.03 -0.02 37 8 0.04 -0.04 -0.01 0.01 -0.02 -0.02 0.02 -0.02 0.00 38 1 0.07 -0.02 0.04 -0.04 0.06 0.00 0.03 -0.01 0.01 39 6 0.01 0.00 0.00 0.02 -0.04 -0.08 -0.01 0.02 0.07 40 8 0.02 -0.01 -0.03 0.03 -0.03 0.05 -0.04 -0.01 0.02 41 8 0.00 0.01 0.01 -0.04 0.01 -0.01 0.04 0.00 -0.02 42 6 0.07 0.03 -0.04 -0.12 0.03 0.07 0.04 -0.02 -0.03 43 6 -0.02 -0.02 -0.01 -0.03 0.02 -0.05 0.03 -0.01 0.03 44 6 -0.04 -0.07 0.00 -0.01 0.01 -0.01 -0.01 -0.02 0.00 45 6 -0.01 -0.04 0.00 0.03 -0.05 0.02 -0.03 0.02 -0.02 46 6 0.07 0.03 0.02 -0.01 0.03 0.12 0.00 0.00 -0.05 47 1 0.09 -0.06 -0.02 -0.20 0.24 0.00 0.08 -0.10 0.00 48 1 -0.08 -0.07 0.03 -0.05 0.03 0.00 -0.01 -0.02 0.00 49 1 0.02 -0.03 0.00 0.03 -0.10 -0.03 -0.01 0.06 0.01 50 1 0.01 0.03 0.03 0.11 0.08 0.09 -0.06 -0.01 -0.04 51 1 -0.02 0.01 -0.02 -0.06 0.04 -0.06 0.06 -0.01 0.03 52 8 -0.01 0.03 -0.01 0.00 0.00 -0.03 0.01 0.01 0.02 53 8 0.00 0.01 0.00 -0.02 0.00 -0.01 0.02 -0.01 0.02 54 8 0.00 0.01 0.00 -0.01 -0.01 0.03 0.00 0.00 -0.01 55 1 0.00 0.01 0.05 0.00 0.03 0.03 0.00 -0.01 -0.01 56 8 0.00 -0.01 0.00 0.01 -0.02 -0.04 0.00 0.00 0.01 57 1 0.00 0.16 -0.04 0.01 0.01 -0.06 0.00 0.04 0.03 58 6 -0.05 0.07 0.05 0.08 -0.07 -0.09 -0.04 -0.01 0.02 59 8 -0.02 -0.01 -0.05 0.01 0.01 0.06 0.02 0.00 0.01 60 8 0.04 -0.02 0.02 -0.05 0.02 0.00 -0.01 0.00 -0.02 61 6 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 62 1 0.03 0.06 0.02 -0.03 -0.08 -0.01 -0.02 -0.03 0.00 63 1 0.00 -0.07 0.03 0.00 0.05 -0.03 -0.01 0.02 -0.01 64 1 0.00 -0.04 0.03 -0.01 0.01 -0.03 0.00 0.03 -0.01 65 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.03 -0.01 -0.02 66 6 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.00 0.03 67 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.01 0.00 68 6 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.02 0.02 -0.02 69 6 0.00 -0.01 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 70 1 0.00 0.00 0.00 0.03 0.03 -0.01 -0.04 -0.05 0.00 71 1 -0.01 0.01 0.01 -0.04 -0.01 0.03 0.06 0.01 -0.05 72 1 0.00 -0.01 0.00 0.01 -0.03 0.00 -0.02 0.04 -0.01 73 1 -0.01 -0.02 0.00 -0.02 0.00 0.02 0.02 0.00 0.00 74 1 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 -0.02 0.04 75 8 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 -0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 77 1 0.01 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 78 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 79 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.05 0.02 0.01 0.00 -0.03 -0.02 0.00 0.04 82 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 84 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 85 1 -0.19 -0.10 0.59 0.19 0.16 -0.56 0.30 0.09 -0.87 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 87 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 89 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 815.6904 830.0229 832.1141 Red. masses -- 3.5964 4.8316 4.3481 Frc consts -- 1.4098 1.9612 1.7738 IR Inten -- 5.5633 10.8662 1.6725 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 -0.04 0.02 2 6 0.02 -0.01 0.01 0.05 -0.03 0.09 -0.03 -0.06 0.23 3 6 0.00 -0.01 0.00 0.02 -0.04 -0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.04 -0.02 0.04 0.11 -0.07 5 6 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.02 0.01 -0.04 6 1 0.00 -0.01 0.00 -0.01 -0.04 -0.03 0.00 0.02 -0.10 7 1 0.00 0.00 0.00 0.00 0.06 0.00 0.03 0.19 0.00 8 1 -0.01 0.00 0.01 0.01 -0.02 0.12 0.13 -0.07 0.33 9 1 0.01 -0.01 0.02 0.00 -0.07 0.12 -0.11 -0.19 0.27 10 8 0.00 0.01 0.00 -0.02 0.04 0.00 -0.07 0.01 -0.01 11 8 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.03 -0.07 0.04 12 8 0.00 0.00 -0.01 -0.02 0.02 -0.04 -0.02 0.03 -0.08 13 1 -0.01 0.01 -0.02 -0.06 0.04 -0.10 -0.08 0.05 -0.13 14 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.03 15 1 0.00 0.00 0.00 0.03 0.01 0.04 0.07 0.01 0.11 16 6 0.00 0.00 0.00 0.03 -0.04 -0.04 0.07 -0.08 -0.10 17 8 -0.01 0.00 0.00 -0.06 -0.02 0.02 -0.16 -0.06 0.06 18 8 0.01 0.00 0.00 0.06 0.02 -0.01 0.15 0.06 -0.03 19 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 20 1 0.00 0.01 0.00 0.01 0.07 0.01 0.04 0.18 0.02 21 1 0.00 0.01 0.00 0.01 0.07 0.00 0.03 0.18 0.00 22 1 0.01 -0.01 0.00 0.06 -0.08 -0.04 0.17 -0.24 -0.10 23 6 -0.01 0.02 0.00 -0.01 0.03 0.02 0.02 0.03 -0.07 24 6 0.04 0.07 0.01 -0.01 0.04 0.01 0.01 -0.04 0.04 25 6 0.05 -0.02 -0.04 0.02 -0.01 -0.03 -0.05 0.02 0.07 26 6 0.00 -0.01 0.02 -0.01 -0.02 0.02 0.04 0.07 -0.04 27 6 -0.03 0.03 0.02 -0.08 0.05 0.01 -0.07 0.06 -0.05 28 1 0.00 0.05 0.02 0.01 0.06 0.04 0.11 -0.05 -0.10 29 1 0.08 -0.08 -0.04 0.05 -0.04 -0.02 -0.13 0.09 0.04 30 1 -0.01 -0.01 0.01 0.00 -0.05 0.00 0.08 0.10 0.01 31 1 -0.05 0.09 0.05 -0.10 0.12 0.04 -0.14 0.07 0.04 32 1 -0.01 0.10 0.03 -0.08 0.07 -0.03 0.06 -0.08 0.01 33 8 0.02 0.01 0.01 0.07 0.01 0.01 0.08 0.00 -0.01 34 8 0.02 0.00 0.03 -0.02 0.00 0.04 0.02 -0.01 -0.05 35 8 -0.02 -0.04 -0.01 -0.01 -0.02 0.00 0.01 0.02 -0.01 36 1 0.01 0.00 0.02 0.02 0.02 0.03 -0.05 -0.03 -0.05 37 8 -0.01 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 0.00 38 1 -0.02 0.02 -0.01 -0.02 0.01 -0.02 0.09 -0.11 0.00 39 6 0.01 -0.04 -0.05 0.00 -0.04 -0.03 -0.02 -0.02 0.04 40 8 0.05 -0.01 0.00 0.05 -0.02 0.02 0.02 -0.01 0.00 41 8 -0.04 0.01 0.01 -0.04 0.01 -0.01 -0.01 0.00 -0.02 42 6 -0.06 -0.05 0.01 0.01 -0.03 -0.07 -0.05 0.02 0.05 43 6 0.12 0.00 0.05 0.04 0.05 0.22 -0.02 0.00 -0.09 44 6 0.02 0.03 0.01 0.05 0.02 0.02 -0.02 -0.02 -0.01 45 6 -0.06 0.05 -0.04 -0.02 -0.01 -0.01 0.02 -0.02 0.02 46 6 -0.10 -0.03 -0.12 -0.09 -0.06 -0.15 0.02 0.03 0.05 47 1 -0.04 -0.05 0.02 0.05 -0.10 -0.04 -0.08 0.09 0.02 48 1 0.02 0.05 -0.04 0.03 0.06 -0.11 -0.04 -0.03 0.04 49 1 -0.05 0.12 0.02 0.00 0.05 0.04 0.05 -0.04 -0.01 50 1 -0.18 -0.10 -0.10 -0.20 -0.07 -0.12 0.11 0.07 0.03 51 1 0.17 -0.04 0.07 0.12 -0.06 0.27 -0.06 0.07 -0.12 52 8 0.03 -0.01 0.04 0.04 -0.03 0.04 0.00 0.01 -0.01 53 8 0.06 -0.05 0.07 -0.05 0.01 -0.03 0.00 0.00 0.00 54 8 0.00 0.00 -0.02 0.02 0.01 -0.10 -0.01 0.00 0.04 55 1 0.00 -0.04 -0.06 0.02 -0.04 -0.15 -0.01 0.03 0.06 56 8 -0.01 0.02 0.04 -0.01 0.04 0.05 0.00 -0.01 -0.02 57 1 0.00 0.04 0.11 -0.01 0.03 0.07 0.01 -0.05 -0.04 58 6 0.02 -0.11 -0.05 -0.05 -0.01 0.04 0.04 -0.03 -0.05 59 8 0.05 0.00 0.08 0.03 0.00 0.01 0.00 0.00 0.02 60 8 -0.07 0.03 -0.07 -0.01 0.00 -0.03 -0.02 0.01 0.00 61 6 0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 62 1 -0.07 -0.13 -0.03 -0.03 -0.04 0.00 -0.01 -0.02 0.00 63 1 0.00 0.12 -0.06 -0.01 0.02 -0.01 0.00 0.02 -0.01 64 1 0.00 0.10 -0.06 0.00 0.04 -0.02 0.00 0.00 -0.01 65 6 -0.09 -0.05 -0.07 0.05 0.05 0.06 0.00 -0.01 -0.01 66 6 0.05 -0.01 0.12 -0.05 0.01 -0.14 0.00 0.00 0.02 67 6 0.11 0.02 -0.01 -0.12 -0.02 0.03 0.01 0.00 -0.01 68 6 -0.06 0.06 -0.06 0.04 -0.01 0.05 0.00 -0.01 0.00 69 6 -0.04 0.01 -0.01 0.07 0.00 -0.13 -0.03 0.00 0.05 70 1 -0.13 -0.16 -0.01 -0.03 0.14 0.10 0.02 -0.02 -0.03 71 1 0.21 0.05 -0.20 -0.23 -0.05 0.24 0.02 0.00 -0.03 72 1 -0.06 0.13 -0.03 0.03 0.00 0.06 0.01 -0.01 -0.02 73 1 0.07 0.00 0.02 0.08 0.07 -0.17 -0.05 -0.02 0.06 74 1 -0.07 -0.05 0.15 0.11 0.06 -0.19 -0.02 0.00 0.03 75 8 -0.07 -0.02 -0.03 0.05 0.06 0.07 0.01 -0.02 -0.02 76 8 -0.03 0.02 0.01 0.03 -0.03 -0.03 0.00 0.01 0.01 77 1 0.04 -0.03 -0.05 -0.04 0.03 0.06 0.00 0.00 0.00 78 8 -0.01 0.01 -0.02 0.01 -0.02 0.02 0.00 0.00 0.00 79 1 -0.02 0.09 0.00 0.01 -0.11 -0.01 0.00 0.01 0.00 80 8 0.02 0.00 0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 81 1 -0.05 -0.05 0.09 0.02 0.00 -0.06 0.01 -0.01 -0.02 82 6 0.10 0.00 -0.02 -0.10 -0.03 0.06 0.02 0.01 -0.02 83 8 -0.02 0.01 0.03 0.01 -0.04 -0.11 0.00 0.02 0.04 84 8 -0.03 -0.01 -0.01 0.03 0.05 0.07 -0.01 -0.02 -0.03 85 1 -0.20 -0.01 0.55 -0.02 0.06 0.04 -0.01 0.04 0.01 86 6 0.00 0.02 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 87 1 0.00 -0.02 0.00 0.00 0.10 0.01 0.00 -0.04 0.00 88 1 0.01 0.05 -0.04 0.01 -0.16 0.14 0.00 0.05 -0.05 89 1 0.00 0.01 -0.02 -0.01 0.06 0.03 0.00 -0.03 -0.01 106 107 108 A A A Frequencies -- 838.1789 853.6222 859.7904 Red. masses -- 4.9079 4.0282 5.0692 Frc consts -- 2.0315 1.7294 2.2079 IR Inten -- 24.1225 43.0939 63.1248 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.01 0.01 0.00 -0.01 0.01 0.02 2 6 -0.09 0.03 -0.05 -0.05 0.00 0.02 -0.02 0.02 -0.05 3 6 -0.05 0.09 0.02 -0.02 0.02 0.01 0.07 -0.14 -0.04 4 6 0.02 -0.02 0.00 0.02 0.01 -0.01 -0.01 0.03 0.00 5 6 0.07 -0.01 0.00 0.04 0.00 -0.01 -0.04 0.04 -0.01 6 1 -0.01 0.12 0.01 -0.01 0.04 -0.01 0.09 -0.18 0.02 7 1 0.03 -0.03 -0.01 0.00 0.03 0.00 -0.13 0.09 0.03 8 1 0.04 -0.01 -0.11 0.06 -0.02 0.04 0.04 0.02 0.25 9 1 -0.04 0.01 -0.08 -0.04 -0.02 0.01 -0.07 0.14 -0.02 10 8 0.02 -0.09 -0.01 -0.02 -0.03 0.00 -0.07 0.08 0.05 11 8 -0.01 -0.05 0.07 -0.01 -0.03 0.04 -0.02 0.01 -0.01 12 8 0.01 -0.01 0.03 0.00 0.00 0.00 0.01 0.00 0.04 13 1 0.09 -0.06 0.15 0.02 -0.01 0.03 -0.11 0.07 -0.15 14 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 15 1 -0.02 -0.01 -0.03 0.00 0.00 0.01 0.03 0.01 0.03 16 6 -0.03 0.04 0.03 0.00 0.00 -0.01 0.06 -0.05 -0.06 17 8 0.05 0.02 -0.02 -0.01 0.00 0.00 -0.11 -0.03 0.04 18 8 -0.06 -0.02 0.01 0.01 0.00 0.00 0.11 0.03 -0.03 19 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 20 1 -0.01 -0.07 -0.01 0.00 0.01 0.00 0.03 0.11 0.01 21 1 -0.01 -0.07 0.00 0.00 0.01 0.00 0.03 0.11 0.00 22 1 -0.06 0.08 0.03 0.01 -0.02 -0.01 0.13 -0.19 -0.07 23 6 -0.01 -0.01 -0.13 0.02 -0.02 -0.04 0.04 -0.11 0.02 24 6 0.08 0.00 0.08 0.04 0.03 0.00 -0.02 0.06 -0.06 25 6 -0.06 0.03 0.08 0.00 0.00 0.03 0.09 -0.03 -0.08 26 6 0.03 0.06 -0.05 0.03 0.04 -0.01 0.03 0.02 0.05 27 6 0.04 -0.03 -0.02 0.04 -0.02 -0.04 0.22 -0.10 -0.01 28 1 -0.01 -0.12 -0.18 0.05 -0.07 -0.07 -0.03 -0.12 0.00 29 1 -0.17 0.10 0.04 -0.01 -0.02 0.02 0.19 -0.17 -0.06 30 1 0.04 0.11 -0.01 0.04 0.10 0.03 0.00 0.09 0.08 31 1 -0.02 -0.06 0.05 0.03 -0.06 -0.03 0.32 -0.16 -0.13 32 1 0.19 -0.04 0.10 0.10 0.04 0.06 -0.05 0.13 0.04 33 8 -0.02 -0.02 -0.07 -0.05 -0.01 0.01 -0.20 0.00 0.01 34 8 0.11 -0.02 -0.02 0.05 0.00 -0.05 0.01 0.00 0.05 35 8 0.00 0.00 -0.01 -0.01 -0.02 -0.01 -0.05 -0.05 -0.01 36 1 -0.06 -0.07 -0.06 -0.04 -0.05 -0.03 0.03 -0.01 0.03 37 8 -0.02 0.02 0.02 -0.02 0.02 0.01 -0.05 0.06 0.01 38 1 0.07 -0.07 0.03 0.03 -0.03 0.01 -0.08 0.08 0.01 39 6 -0.01 0.03 0.08 0.00 0.02 0.03 0.03 0.09 -0.01 40 8 -0.03 0.01 -0.03 -0.03 0.01 -0.01 -0.10 0.06 -0.02 41 8 0.05 0.01 0.00 0.03 0.00 0.00 0.08 -0.01 0.04 42 6 -0.14 0.02 0.04 -0.08 0.05 0.00 0.07 -0.02 -0.04 43 6 0.03 0.07 0.04 0.00 -0.01 0.11 0.00 0.01 0.02 44 6 -0.03 -0.09 0.01 0.00 0.12 -0.02 -0.04 -0.09 0.00 45 6 0.02 -0.06 0.02 -0.02 -0.07 0.01 -0.01 0.03 -0.01 46 6 -0.06 0.08 -0.01 0.03 -0.01 0.11 0.02 0.07 0.03 47 1 -0.18 0.14 0.00 -0.15 0.17 -0.06 0.09 -0.09 -0.02 48 1 -0.16 -0.04 -0.02 -0.07 0.17 -0.12 -0.06 -0.09 0.03 49 1 0.14 -0.01 0.01 -0.19 -0.18 -0.02 0.07 0.07 -0.01 50 1 -0.07 0.15 -0.02 0.11 0.05 0.09 -0.06 0.08 0.05 51 1 0.03 0.14 0.01 0.03 -0.18 0.18 0.02 0.07 -0.01 52 8 0.07 0.02 0.02 -0.05 -0.05 -0.04 0.02 0.05 0.01 53 8 -0.04 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 54 8 0.00 0.01 -0.01 0.01 -0.01 -0.05 0.00 0.01 0.00 55 1 0.00 0.02 0.02 0.01 0.01 -0.04 0.00 0.00 0.04 56 8 0.00 0.01 -0.01 0.00 -0.01 -0.03 0.00 -0.02 -0.01 57 1 0.00 -0.07 0.00 0.01 -0.02 0.00 0.00 0.04 0.00 58 6 0.04 -0.15 -0.11 0.02 0.03 -0.01 -0.06 -0.04 0.01 59 8 0.10 0.01 0.15 -0.01 0.00 -0.01 0.06 0.00 0.06 60 8 -0.12 0.04 -0.09 0.02 0.00 0.03 -0.05 0.00 -0.06 61 6 0.01 0.00 0.02 -0.01 -0.02 0.00 0.01 -0.01 0.01 62 1 -0.13 -0.27 -0.03 0.02 0.02 0.01 -0.07 -0.14 -0.01 63 1 -0.02 0.16 -0.09 0.00 -0.04 0.02 -0.01 0.07 -0.04 64 1 -0.01 0.12 -0.09 -0.01 -0.04 0.02 0.00 0.07 -0.05 65 6 0.01 0.02 0.02 0.03 0.01 -0.02 0.00 0.00 0.00 66 6 -0.03 0.01 -0.09 0.04 -0.02 0.11 0.00 0.00 -0.01 67 6 -0.09 -0.01 0.02 0.13 0.01 -0.03 -0.02 0.00 0.01 68 6 0.02 -0.01 0.03 -0.02 -0.01 -0.04 0.00 0.00 0.00 69 6 -0.01 0.00 -0.03 0.15 0.01 -0.11 0.00 0.00 -0.01 70 1 -0.04 0.07 0.04 0.07 -0.03 -0.04 -0.02 0.01 0.01 71 1 -0.16 -0.04 0.16 0.23 0.08 -0.21 -0.03 -0.01 0.02 72 1 0.03 0.00 0.02 -0.06 -0.05 0.01 0.00 0.00 0.00 73 1 -0.02 0.02 -0.04 0.28 0.08 -0.14 0.01 0.00 -0.01 74 1 0.07 0.05 -0.11 -0.07 -0.10 0.11 0.01 0.01 -0.02 75 8 0.06 0.01 0.03 -0.16 0.04 0.02 0.01 0.00 0.00 76 8 0.02 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 77 1 -0.03 0.03 0.05 0.06 -0.07 -0.09 -0.01 0.00 0.01 78 8 0.01 -0.02 0.02 -0.01 0.04 -0.02 0.00 0.00 0.00 79 1 0.01 -0.09 -0.01 -0.03 0.17 0.02 0.00 -0.02 0.00 80 8 0.00 0.00 -0.01 -0.03 -0.03 0.04 0.00 0.00 0.00 81 1 0.03 -0.05 -0.09 -0.08 0.04 0.14 0.00 -0.03 -0.02 82 6 -0.02 0.00 0.01 -0.05 -0.03 0.08 0.00 0.00 0.00 83 8 0.00 0.00 -0.02 0.00 -0.05 -0.12 0.00 0.00 -0.01 84 8 0.01 0.01 0.01 0.02 0.04 0.10 0.00 0.00 0.00 85 1 -0.03 -0.03 0.03 0.05 -0.02 -0.13 0.01 -0.11 -0.05 86 6 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 87 1 0.00 0.01 0.00 0.00 0.12 0.01 0.00 0.00 0.00 88 1 0.00 -0.02 0.02 0.01 -0.18 0.16 0.00 -0.01 0.01 89 1 0.00 0.00 0.01 -0.01 0.10 0.03 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 865.7417 869.7342 883.0713 Red. masses -- 3.6909 4.2992 1.6634 Frc consts -- 1.6299 1.9161 0.7643 IR Inten -- 18.4863 10.0486 32.2987 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.02 0.01 0.00 0.02 -0.04 0.05 2 6 -0.09 0.00 0.07 0.02 0.01 -0.07 0.00 0.03 0.02 3 6 -0.07 0.07 0.04 0.05 -0.07 -0.03 -0.01 0.00 0.00 4 6 0.03 0.02 -0.02 -0.01 -0.01 0.01 -0.01 -0.03 0.00 5 6 0.10 -0.01 -0.04 -0.05 0.02 0.02 -0.04 -0.01 -0.16 6 1 -0.06 0.13 -0.02 0.07 -0.10 0.02 0.01 0.03 -0.02 7 1 0.01 0.05 0.00 -0.05 0.00 0.01 -0.06 0.05 0.07 8 1 0.14 -0.07 0.08 -0.05 0.04 0.01 0.27 -0.09 0.90 9 1 -0.06 -0.08 0.05 0.00 0.10 -0.05 0.01 0.03 0.01 10 8 -0.02 -0.10 -0.02 -0.01 0.06 0.03 0.03 -0.03 -0.01 11 8 0.00 -0.05 0.08 -0.01 0.01 -0.03 0.01 0.01 -0.02 12 8 0.00 0.01 -0.02 0.01 -0.01 0.03 0.00 0.00 0.00 13 1 0.06 -0.04 0.10 -0.05 0.03 -0.07 0.00 0.00 0.00 14 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.04 15 1 0.00 0.00 0.01 0.01 0.00 0.00 -0.06 0.02 -0.05 16 6 -0.02 0.01 -0.01 0.03 -0.01 -0.01 -0.06 0.02 -0.06 17 8 0.02 0.00 0.00 -0.04 -0.01 0.01 0.06 0.01 -0.01 18 8 -0.02 0.00 0.01 0.04 0.01 -0.01 -0.04 -0.01 0.03 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 20 1 -0.01 -0.02 0.00 0.01 0.04 0.00 -0.02 -0.03 0.00 21 1 -0.01 -0.02 0.00 0.01 0.04 0.00 -0.01 -0.04 0.00 22 1 -0.02 0.03 0.01 0.05 -0.07 -0.03 -0.06 0.10 0.03 23 6 0.07 0.03 -0.12 -0.05 -0.07 0.03 -0.01 -0.02 0.04 24 6 -0.01 0.13 -0.02 0.09 0.01 0.05 0.00 -0.01 -0.01 25 6 0.14 -0.05 -0.09 -0.07 0.04 0.08 -0.01 0.00 0.02 26 6 0.03 0.00 0.06 0.01 0.04 -0.05 0.00 0.00 -0.01 27 6 0.04 0.03 -0.06 0.05 -0.06 0.01 0.00 -0.01 0.00 28 1 0.28 -0.10 -0.17 -0.22 -0.04 0.03 -0.05 0.01 0.05 29 1 0.27 -0.22 -0.07 -0.18 0.10 0.05 -0.01 0.01 0.02 30 1 0.03 0.08 0.11 0.02 0.05 -0.03 0.01 0.01 0.00 31 1 -0.01 0.07 0.02 0.09 -0.13 -0.05 0.02 -0.03 -0.03 32 1 -0.10 0.24 0.10 0.18 -0.05 0.03 0.01 -0.02 -0.02 33 8 -0.07 0.01 0.08 -0.03 -0.02 -0.09 0.00 0.00 -0.01 34 8 0.00 0.00 0.01 0.09 0.00 -0.01 0.00 0.00 0.00 35 8 -0.06 -0.07 -0.01 0.01 0.00 -0.01 0.01 0.01 0.00 36 1 0.03 0.01 0.05 -0.06 -0.07 -0.06 -0.01 -0.01 -0.01 37 8 -0.03 0.03 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 38 1 -0.06 0.04 -0.02 0.05 -0.04 0.03 0.01 0.00 0.01 39 6 -0.04 -0.01 0.09 0.03 0.05 -0.03 0.01 0.01 -0.02 40 8 -0.01 0.00 0.00 -0.05 0.03 -0.01 -0.01 0.00 0.00 41 8 0.01 0.00 -0.02 0.04 0.00 0.03 0.00 0.00 0.01 42 6 0.00 0.00 0.00 -0.15 0.05 0.06 0.00 0.00 0.00 43 6 0.03 -0.02 0.00 0.08 -0.02 0.03 0.01 0.00 0.01 44 6 0.04 0.06 0.01 0.07 0.16 0.00 0.00 0.00 0.00 45 6 -0.02 0.01 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 46 6 -0.04 -0.07 -0.04 -0.07 -0.11 -0.05 0.00 0.00 0.01 47 1 0.00 0.01 0.01 -0.20 0.19 0.01 0.00 0.00 0.00 48 1 0.09 0.05 -0.01 0.06 0.20 -0.09 -0.01 0.01 0.00 49 1 -0.07 0.01 0.00 -0.19 -0.11 0.01 -0.01 0.00 0.00 50 1 -0.07 -0.16 -0.03 -0.07 -0.22 -0.05 0.00 0.01 0.01 51 1 0.05 -0.09 0.03 0.11 -0.21 0.10 0.01 -0.01 0.01 52 8 -0.02 -0.03 0.01 -0.05 -0.10 0.00 0.00 0.00 0.00 53 8 0.02 0.00 0.01 0.04 0.00 0.02 0.00 0.00 0.00 54 8 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 55 1 0.00 -0.03 -0.06 0.00 -0.05 -0.11 0.00 0.00 0.00 56 8 -0.01 0.01 0.03 -0.01 0.03 0.03 0.00 0.00 0.00 57 1 -0.01 0.05 0.05 0.00 -0.03 0.10 0.00 0.00 0.00 58 6 0.01 0.04 0.02 0.09 0.04 -0.02 0.00 0.00 0.00 59 8 -0.04 0.00 -0.05 -0.07 0.00 -0.06 0.00 0.00 0.00 60 8 0.04 0.00 0.04 0.06 0.01 0.08 0.00 0.00 0.00 61 6 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 62 1 0.05 0.11 0.01 0.08 0.16 0.01 0.00 -0.01 0.00 63 1 0.01 -0.05 0.03 0.02 -0.08 0.05 0.00 0.00 0.00 64 1 0.01 -0.05 0.03 0.00 -0.09 0.06 0.00 0.00 0.00 65 6 -0.03 -0.01 0.01 -0.05 -0.02 0.01 -0.01 0.00 0.00 66 6 -0.01 0.01 -0.04 -0.01 0.01 -0.06 0.00 0.00 0.00 67 6 -0.04 0.00 0.02 -0.06 0.00 0.03 0.00 0.00 0.00 68 6 0.00 0.02 0.01 -0.01 0.04 0.01 0.00 0.00 0.00 69 6 -0.06 0.00 0.03 -0.06 0.00 0.02 0.00 0.00 0.00 70 1 -0.07 -0.01 0.04 -0.13 -0.01 0.06 -0.01 0.00 0.01 71 1 -0.08 -0.03 0.09 -0.11 -0.04 0.12 -0.01 0.00 0.01 72 1 0.01 0.06 0.00 0.01 0.10 0.00 0.00 0.01 0.00 73 1 -0.09 -0.02 0.04 -0.08 -0.01 0.03 0.00 0.00 0.00 74 1 0.03 0.04 -0.04 0.05 0.05 -0.06 0.00 0.00 0.00 75 8 0.05 -0.01 0.00 0.07 0.00 0.00 0.00 0.00 0.00 76 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 77 1 -0.02 0.03 0.04 -0.03 0.04 0.05 0.00 0.00 0.00 78 8 0.00 -0.02 0.01 0.00 -0.03 0.01 0.00 0.00 0.00 79 1 0.01 -0.07 0.00 0.02 -0.10 -0.01 0.00 -0.01 0.00 80 8 0.02 0.01 -0.02 0.02 0.00 -0.03 0.00 0.00 0.00 81 1 0.01 0.03 0.00 0.01 0.06 0.02 0.00 0.00 0.00 82 6 0.03 0.01 -0.03 0.04 0.01 -0.03 0.00 0.00 0.00 83 8 0.00 0.02 0.05 0.00 0.02 0.05 0.00 0.00 0.00 84 8 -0.01 -0.01 -0.04 -0.01 -0.02 -0.04 0.00 0.00 0.00 85 1 0.14 0.05 -0.40 0.00 -0.08 0.02 -0.01 -0.01 0.04 86 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 87 1 0.00 -0.04 0.00 0.00 -0.05 -0.01 0.00 0.00 0.00 88 1 0.00 0.07 -0.06 0.00 0.08 -0.07 0.00 0.00 0.00 89 1 0.00 -0.03 -0.01 0.01 -0.03 -0.02 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 888.2823 894.0792 894.7886 Red. masses -- 3.7562 3.8742 3.9927 Frc consts -- 1.7462 1.8247 1.8835 IR Inten -- 8.1542 3.2469 8.3005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.01 0.01 0.01 -0.01 -0.02 2 6 0.02 -0.03 0.08 -0.02 0.03 -0.08 0.03 -0.05 0.14 3 6 -0.03 0.04 0.03 0.03 -0.04 -0.03 -0.05 0.06 0.05 4 6 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 0.03 -0.02 5 6 0.03 -0.02 0.03 -0.03 0.02 -0.01 0.05 -0.04 0.02 6 1 -0.06 0.06 -0.02 0.06 -0.05 0.02 -0.10 0.09 -0.03 7 1 0.06 -0.01 -0.03 -0.04 0.00 0.02 0.07 0.00 -0.03 8 1 -0.04 -0.02 -0.23 0.01 0.03 0.15 -0.02 -0.05 -0.24 9 1 0.00 -0.12 0.08 0.00 0.12 -0.09 -0.01 -0.21 0.16 10 8 0.01 -0.02 -0.02 0.00 0.02 0.02 0.01 -0.04 -0.04 11 8 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.03 12 8 -0.01 0.01 -0.04 0.01 -0.01 0.04 -0.02 0.02 -0.07 13 1 0.02 -0.02 0.02 -0.02 0.01 -0.02 0.03 -0.02 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.02 -0.01 0.00 -0.02 0.02 0.00 0.04 16 6 -0.01 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 0.02 17 8 0.02 0.00 -0.01 -0.02 0.00 0.01 0.03 0.01 -0.01 18 8 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.03 0.00 0.01 19 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 20 1 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 21 1 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 22 1 -0.02 0.03 0.01 0.02 -0.04 -0.01 -0.04 0.06 0.02 23 6 0.00 -0.03 0.08 0.02 0.08 -0.09 -0.03 -0.13 0.15 24 6 -0.02 -0.02 -0.07 -0.01 -0.04 0.03 0.02 0.05 -0.05 25 6 -0.01 -0.01 0.04 -0.01 0.01 -0.05 0.02 -0.02 0.08 26 6 0.01 0.04 -0.01 -0.03 -0.06 0.02 0.05 0.10 -0.03 27 6 -0.03 0.00 -0.04 0.01 0.02 0.05 -0.01 -0.04 -0.08 28 1 0.01 0.01 0.10 0.08 0.04 -0.10 -0.13 -0.07 0.17 29 1 0.02 -0.02 0.06 -0.05 0.05 -0.06 0.08 -0.09 0.10 30 1 0.07 0.07 0.03 -0.09 -0.12 -0.06 0.15 0.20 0.10 31 1 0.01 -0.08 -0.09 -0.04 0.12 0.12 0.07 -0.19 -0.20 32 1 -0.01 -0.03 -0.08 0.01 -0.04 0.06 -0.02 0.05 -0.09 33 8 0.00 0.00 0.03 0.01 0.01 0.02 -0.01 -0.01 -0.03 34 8 -0.04 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.03 35 8 0.01 0.02 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 36 1 -0.03 -0.03 -0.03 0.06 0.06 0.05 -0.08 -0.09 -0.07 37 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.01 0.01 38 1 0.05 -0.06 0.00 -0.06 0.07 -0.01 0.09 -0.11 0.01 39 6 0.02 0.01 -0.05 -0.04 -0.04 0.07 0.06 0.06 -0.11 40 8 -0.01 0.01 0.00 0.04 -0.03 0.00 -0.07 0.05 0.00 41 8 0.00 0.00 0.01 -0.02 0.00 -0.03 0.03 -0.01 0.05 42 6 0.07 0.02 -0.10 0.00 0.04 -0.09 0.00 0.00 -0.03 43 6 0.10 -0.06 0.09 0.02 0.04 0.12 -0.04 0.04 0.05 44 6 -0.05 0.07 -0.01 -0.02 0.08 0.00 0.02 -0.02 0.02 45 6 -0.08 -0.02 -0.01 0.01 -0.10 0.04 0.03 -0.01 0.00 46 6 0.10 0.09 0.17 0.02 0.07 0.03 -0.06 -0.03 -0.06 47 1 0.07 0.01 -0.09 0.02 0.07 -0.07 0.02 -0.01 -0.01 48 1 -0.16 0.13 -0.09 -0.18 0.17 -0.13 0.03 -0.02 0.00 49 1 -0.26 -0.13 -0.04 -0.05 -0.16 0.01 0.10 0.04 0.02 50 1 0.18 0.25 0.15 0.01 0.26 0.02 -0.13 -0.04 -0.04 51 1 0.20 -0.26 0.17 0.12 -0.09 0.18 -0.01 0.06 0.04 52 8 -0.08 -0.01 -0.01 -0.02 -0.08 0.04 0.03 -0.01 0.02 53 8 0.08 -0.01 0.05 -0.02 0.01 -0.07 -0.05 0.01 -0.07 54 8 0.01 -0.01 -0.05 0.02 -0.01 -0.06 0.01 0.00 -0.02 55 1 0.00 -0.05 0.02 0.01 -0.01 -0.03 0.01 0.01 -0.05 56 8 0.02 -0.04 -0.07 0.01 0.00 -0.03 -0.01 0.02 0.02 57 1 0.02 0.03 0.02 0.00 0.01 -0.04 -0.01 -0.04 0.00 58 6 -0.08 0.02 0.03 -0.05 0.03 0.02 -0.01 0.00 0.01 59 8 0.07 0.01 0.05 0.05 0.01 0.04 0.00 0.00 0.00 60 8 -0.02 -0.01 -0.05 -0.01 0.00 -0.03 0.00 0.00 -0.01 61 6 -0.01 -0.04 0.01 -0.01 -0.05 0.01 0.00 0.00 0.00 62 1 -0.07 -0.15 0.00 -0.05 -0.11 0.01 0.00 -0.01 0.00 63 1 -0.02 0.02 -0.03 -0.02 -0.01 -0.01 0.00 0.00 0.00 64 1 -0.01 0.03 -0.03 -0.01 0.00 -0.02 0.00 0.01 0.00 65 6 -0.11 -0.03 -0.01 0.13 -0.02 0.15 0.14 0.00 0.11 66 6 0.00 0.02 -0.05 -0.04 -0.02 0.00 -0.03 -0.02 0.02 67 6 -0.08 0.00 0.04 0.10 0.01 0.01 0.10 0.01 0.00 68 6 -0.02 0.06 0.01 -0.03 0.02 -0.03 -0.01 -0.01 -0.03 69 6 -0.03 0.00 -0.02 -0.06 -0.04 0.06 -0.03 -0.03 0.04 70 1 -0.25 -0.04 0.09 0.27 -0.03 0.04 0.29 0.00 0.00 71 1 -0.13 -0.05 0.13 0.11 0.05 -0.02 0.12 0.06 -0.05 72 1 0.00 0.12 0.00 -0.04 0.11 0.02 -0.03 0.04 0.02 73 1 0.05 0.03 -0.02 -0.30 -0.17 0.10 -0.24 -0.15 0.07 74 1 0.08 0.06 -0.07 -0.12 -0.06 0.01 -0.12 -0.07 0.03 75 8 0.06 0.02 0.02 -0.02 -0.04 -0.04 -0.03 -0.04 -0.03 76 8 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 77 1 -0.02 0.04 0.05 -0.02 -0.01 -0.01 -0.01 -0.02 -0.02 78 8 0.01 -0.03 0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.01 79 1 0.03 -0.13 -0.01 -0.03 0.09 0.00 -0.03 0.11 0.00 80 8 0.03 0.00 -0.03 0.01 0.01 0.00 0.00 0.01 0.02 81 1 0.00 0.04 0.04 -0.03 0.04 0.08 -0.02 0.00 0.03 82 6 0.07 0.00 -0.02 -0.07 0.02 -0.07 -0.08 0.02 -0.04 83 8 -0.01 0.01 0.03 0.02 0.03 0.09 0.02 0.02 0.05 84 8 -0.02 -0.01 -0.02 0.01 -0.02 -0.11 0.01 -0.01 -0.07 85 1 -0.04 -0.01 0.10 0.01 0.04 -0.02 -0.03 -0.07 0.06 86 6 0.00 0.02 0.00 0.00 0.02 0.01 0.00 0.01 0.01 87 1 0.00 -0.02 0.00 -0.01 -0.10 -0.02 -0.01 -0.06 -0.01 88 1 0.00 0.05 -0.04 -0.02 0.16 -0.14 -0.02 0.09 -0.08 89 1 0.00 0.00 -0.01 0.01 -0.11 -0.02 0.01 -0.07 0.00 115 116 117 A A A Frequencies -- 917.7635 920.7165 939.6588 Red. masses -- 3.7660 3.1667 3.4407 Frc consts -- 1.8689 1.5817 1.7900 IR Inten -- 30.6707 30.2120 8.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.03 0.05 0.02 -0.01 0.02 0.01 2 6 -0.02 0.02 -0.02 -0.07 0.08 0.13 -0.02 0.02 -0.07 3 6 0.03 -0.01 -0.02 0.18 0.01 -0.08 -0.01 -0.01 -0.01 4 6 0.00 -0.03 0.01 -0.04 -0.16 0.06 0.01 -0.01 0.01 5 6 -0.02 0.02 0.00 -0.16 0.13 0.04 0.01 0.01 -0.01 6 1 0.07 0.03 -0.03 0.46 0.31 -0.29 0.00 -0.03 0.03 7 1 -0.01 -0.03 0.01 0.02 -0.21 0.02 -0.02 0.00 0.01 8 1 -0.02 0.06 0.03 -0.19 0.46 0.01 0.03 -0.02 0.04 9 1 0.00 0.04 -0.02 -0.07 -0.09 0.12 0.03 0.11 -0.09 10 8 0.00 -0.01 0.00 0.07 -0.10 -0.09 -0.02 0.00 0.02 11 8 0.00 -0.01 0.01 0.01 -0.02 0.00 0.02 -0.03 0.03 12 8 0.00 0.00 0.01 -0.03 0.00 -0.01 0.01 -0.01 0.03 13 1 -0.01 0.01 -0.01 -0.07 0.03 -0.09 0.01 0.00 0.03 14 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 15 1 -0.02 0.00 -0.03 -0.11 -0.01 -0.17 -0.01 0.00 -0.02 16 6 0.01 0.01 0.00 0.01 0.06 0.01 0.01 0.01 -0.01 17 8 -0.01 0.00 0.00 -0.04 0.01 0.01 -0.02 0.00 0.01 18 8 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 -0.01 19 6 0.00 -0.01 0.00 0.02 -0.06 -0.01 0.00 -0.02 0.00 20 1 0.01 0.00 0.00 0.02 -0.04 -0.01 0.01 0.00 0.00 21 1 0.01 0.00 0.00 0.02 -0.04 -0.01 0.01 0.00 0.00 22 1 0.01 -0.02 -0.01 0.02 -0.07 -0.02 0.02 -0.04 -0.01 23 6 0.00 0.03 -0.02 0.00 -0.01 -0.01 -0.01 0.04 0.02 24 6 0.02 -0.01 -0.01 -0.01 0.02 -0.01 0.02 0.02 -0.03 25 6 -0.01 0.00 0.02 0.02 -0.01 0.01 0.01 -0.02 0.06 26 6 0.00 0.00 -0.02 0.02 0.02 -0.01 0.00 0.04 -0.04 27 6 -0.01 0.00 0.00 -0.02 -0.02 -0.01 -0.04 0.00 -0.04 28 1 0.03 0.03 -0.01 0.04 -0.02 -0.02 0.02 0.07 0.03 29 1 -0.03 0.01 0.02 0.06 -0.05 0.02 0.04 -0.04 0.07 30 1 0.00 0.00 -0.01 0.04 0.05 0.03 0.05 0.07 0.02 31 1 -0.03 -0.02 0.01 -0.03 -0.05 0.00 -0.06 -0.13 -0.04 32 1 0.04 -0.02 0.01 -0.03 0.03 -0.01 0.02 0.01 -0.03 33 8 0.00 0.00 0.01 0.01 0.00 0.02 0.02 -0.01 0.02 34 8 0.01 0.01 -0.04 -0.01 0.00 0.00 0.00 0.01 -0.03 35 8 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 36 1 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 -0.06 -0.05 -0.04 37 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 38 1 0.02 -0.02 0.00 0.03 -0.06 -0.02 0.06 -0.07 -0.01 39 6 -0.01 -0.01 0.02 0.00 0.00 0.01 -0.01 -0.01 0.00 40 8 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 41 8 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 42 6 0.01 0.00 0.10 0.01 0.00 -0.02 0.02 0.04 0.02 43 6 -0.04 -0.11 0.06 0.00 0.01 0.00 -0.07 -0.05 0.13 44 6 0.01 -0.08 0.04 0.00 0.01 0.00 0.02 -0.04 0.07 45 6 -0.08 0.12 -0.08 0.01 -0.01 0.01 -0.04 0.06 -0.05 46 6 0.05 -0.08 0.09 -0.01 0.01 -0.01 0.01 -0.09 0.05 47 1 -0.10 0.02 0.01 0.02 -0.01 0.00 -0.05 0.12 -0.03 48 1 0.22 -0.18 0.12 -0.01 0.01 -0.01 0.19 -0.11 0.07 49 1 -0.17 0.10 -0.06 0.02 -0.01 0.01 -0.10 0.03 -0.04 50 1 0.18 -0.34 0.07 -0.02 0.03 0.00 0.08 -0.28 0.04 51 1 -0.01 -0.18 0.09 0.00 0.02 -0.01 0.07 -0.19 0.19 52 8 0.02 0.15 -0.12 0.00 -0.01 0.01 0.03 0.08 -0.06 53 8 0.04 -0.02 0.07 0.00 0.00 -0.01 -0.03 0.04 -0.10 54 8 0.01 0.01 -0.03 0.00 0.00 0.00 0.02 0.00 -0.07 55 1 0.00 -0.01 -0.07 0.00 0.00 0.01 0.02 -0.02 -0.12 56 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.02 57 1 0.00 0.04 0.11 0.00 -0.01 -0.01 0.00 0.01 0.08 58 6 0.02 -0.05 -0.02 -0.01 0.01 0.00 -0.03 -0.01 0.00 59 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.02 60 8 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.03 61 6 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 62 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.03 -0.06 0.00 63 1 0.01 0.04 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.02 64 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.02 65 6 0.10 0.02 0.07 -0.01 0.00 -0.01 -0.06 -0.05 0.05 66 6 -0.05 -0.01 -0.08 0.01 0.00 0.01 0.04 0.00 0.08 67 6 0.07 0.02 0.10 -0.01 0.00 -0.01 -0.06 -0.02 -0.12 68 6 -0.06 0.09 -0.09 0.01 -0.01 0.01 0.08 -0.09 0.10 69 6 -0.03 -0.09 -0.11 0.00 0.01 0.01 0.00 0.11 0.09 70 1 0.08 0.05 0.08 -0.01 -0.01 -0.01 -0.02 -0.12 0.04 71 1 0.01 0.05 0.20 0.00 -0.01 -0.03 0.00 -0.05 -0.22 72 1 -0.09 0.35 0.07 0.01 -0.04 -0.01 0.10 -0.37 -0.05 73 1 -0.07 -0.33 0.03 0.01 0.04 0.00 -0.01 0.35 -0.06 74 1 -0.07 -0.03 -0.09 0.01 0.00 0.01 0.03 0.01 0.09 75 8 -0.01 0.01 0.03 0.00 0.00 0.00 0.01 -0.01 -0.05 76 8 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 77 1 -0.04 0.01 0.03 0.01 0.00 0.00 0.03 -0.03 -0.05 78 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 79 1 -0.01 -0.05 -0.03 0.00 0.01 0.00 0.00 0.09 0.03 80 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 81 1 -0.10 -0.05 0.17 0.01 0.01 -0.02 0.11 0.09 -0.15 82 6 -0.05 0.02 -0.02 0.01 0.00 0.00 0.01 -0.03 -0.03 83 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.05 84 8 0.01 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.04 85 1 -0.01 0.02 0.01 0.00 0.01 -0.02 0.00 0.02 0.00 86 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.04 -0.02 87 1 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 88 1 -0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.08 -0.06 89 1 0.00 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 118 119 120 A A A Frequencies -- 945.3526 956.3797 959.8875 Red. masses -- 3.4457 5.6289 4.1615 Frc consts -- 1.8143 3.0334 2.2591 IR Inten -- 35.5817 40.0291 11.3522 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.03 0.00 0.09 0.03 0.00 -0.01 0.00 2 6 0.03 -0.05 0.15 0.00 0.15 0.13 0.00 -0.01 0.01 3 6 0.03 0.01 0.04 -0.08 -0.01 0.03 0.01 0.00 0.00 4 6 -0.01 0.04 -0.03 -0.05 -0.05 0.05 0.00 0.01 -0.01 5 6 -0.04 -0.03 0.03 0.25 0.05 -0.05 -0.01 0.00 0.01 6 1 -0.01 0.04 -0.06 -0.02 0.09 -0.05 0.00 0.00 0.00 7 1 0.06 0.01 -0.04 -0.34 0.07 0.10 0.01 0.00 -0.01 8 1 -0.08 0.03 -0.09 0.24 0.08 -0.15 -0.02 0.00 0.00 9 1 -0.08 -0.26 0.22 0.12 0.15 0.06 -0.02 -0.03 0.02 10 8 0.06 0.01 -0.04 -0.20 -0.21 -0.03 0.01 0.01 0.00 11 8 -0.05 0.07 -0.07 0.13 0.06 -0.14 -0.01 0.00 0.00 12 8 -0.03 0.02 -0.08 0.00 0.01 -0.02 0.00 0.00 -0.01 13 1 -0.04 0.01 -0.08 0.05 0.00 0.02 -0.01 0.00 -0.01 14 8 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 15 1 0.03 0.00 0.07 0.00 -0.01 -0.01 0.00 0.00 0.01 16 6 -0.03 -0.04 0.01 0.03 0.06 -0.01 0.00 -0.01 0.00 17 8 0.06 -0.01 -0.02 -0.08 0.02 0.03 0.01 0.00 0.00 18 8 -0.05 0.01 0.02 0.05 0.00 -0.02 -0.01 0.00 0.00 19 6 -0.01 0.06 0.01 0.02 -0.08 -0.02 0.00 0.01 0.00 20 1 -0.03 0.00 0.01 0.04 -0.02 -0.01 0.00 0.00 0.00 21 1 -0.02 0.00 0.01 0.03 -0.01 -0.02 0.00 0.00 0.00 22 1 -0.06 0.12 0.04 0.07 -0.15 -0.05 -0.01 0.02 0.01 23 6 0.05 -0.07 -0.07 -0.03 0.09 0.10 0.01 0.00 -0.01 24 6 0.00 -0.07 0.06 0.02 -0.03 -0.01 0.01 0.00 0.01 25 6 -0.06 0.07 -0.12 -0.09 0.03 -0.03 0.00 0.00 -0.01 26 6 0.00 -0.11 0.08 -0.07 -0.13 0.02 0.00 0.00 0.00 27 6 0.11 0.00 0.11 0.11 0.00 0.04 0.01 0.00 0.01 28 1 0.01 -0.14 -0.11 -0.22 0.22 0.15 -0.01 0.00 -0.01 29 1 -0.20 0.16 -0.17 -0.11 0.10 -0.03 -0.01 0.00 -0.01 30 1 -0.16 -0.21 -0.08 -0.12 -0.18 -0.04 -0.01 0.00 -0.01 31 1 0.14 0.36 0.14 0.25 0.00 -0.13 0.02 0.01 0.00 32 1 0.06 -0.08 0.10 0.08 -0.07 -0.02 0.03 0.00 0.02 33 8 -0.05 0.02 -0.03 -0.06 -0.02 -0.06 -0.01 0.00 -0.01 34 8 0.04 0.01 0.00 0.02 0.00 0.01 0.00 -0.01 -0.01 35 8 -0.01 -0.02 0.00 0.03 0.02 0.01 0.00 0.00 0.00 36 1 0.12 0.12 0.10 0.07 0.06 0.04 0.01 -0.01 0.00 37 8 -0.01 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 38 1 -0.14 0.17 0.02 -0.10 0.15 0.00 0.00 0.01 0.00 39 6 0.01 0.02 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 40 8 -0.03 0.03 -0.01 0.05 -0.04 0.02 0.00 0.00 0.00 41 8 0.03 0.00 0.01 -0.03 0.00 -0.01 0.00 0.00 0.00 42 6 -0.03 0.05 0.05 -0.02 0.00 0.01 -0.05 -0.18 0.01 43 6 -0.03 -0.04 0.05 0.00 0.00 0.01 0.02 0.05 0.11 44 6 0.01 -0.01 0.03 0.00 0.00 0.00 -0.08 -0.05 0.00 45 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.01 0.03 0.01 46 6 0.04 -0.04 0.01 0.00 0.00 0.00 -0.02 0.14 0.05 47 1 -0.07 0.11 0.01 -0.02 -0.01 0.00 -0.10 -0.39 -0.03 48 1 0.07 -0.04 0.03 -0.01 0.00 0.00 -0.21 0.02 -0.07 49 1 -0.08 -0.02 -0.02 0.01 0.00 0.00 0.10 0.08 0.00 50 1 0.09 -0.17 0.00 -0.03 -0.01 0.00 -0.04 0.39 0.04 51 1 0.02 -0.12 0.09 0.01 0.00 0.01 0.08 -0.03 0.14 52 8 0.01 0.04 -0.05 0.00 0.00 0.00 0.00 0.03 -0.02 53 8 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.02 54 8 0.01 0.00 -0.03 0.00 0.00 0.00 0.01 0.01 -0.04 55 1 0.01 -0.01 -0.05 0.00 0.00 0.00 0.01 0.03 0.08 56 8 0.00 0.00 0.02 0.00 0.00 0.00 0.01 -0.03 -0.04 57 1 0.00 0.06 0.04 0.00 0.01 0.00 0.01 -0.02 -0.06 58 6 0.00 0.00 -0.02 0.01 -0.01 0.00 0.11 -0.12 0.03 59 8 0.01 0.02 0.01 -0.01 0.00 0.00 -0.14 -0.13 -0.07 60 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.05 0.04 0.07 61 6 -0.01 -0.02 0.01 0.00 0.01 0.00 0.06 0.23 -0.04 62 1 -0.02 -0.05 0.00 0.01 0.01 0.00 0.13 0.33 -0.03 63 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.06 0.08 0.04 64 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.07 0.06 0.03 65 6 -0.02 -0.02 0.02 0.00 0.00 0.00 -0.02 -0.08 0.09 66 6 0.01 0.00 0.02 0.00 0.00 0.00 0.02 0.01 0.02 67 6 -0.02 -0.01 -0.03 0.00 0.00 0.00 -0.03 0.00 -0.02 68 6 0.03 -0.03 0.03 0.00 0.00 0.00 0.00 0.01 0.02 69 6 0.00 0.03 0.02 0.00 0.00 0.00 0.06 0.02 -0.03 70 1 -0.01 -0.04 0.03 0.00 -0.01 0.01 -0.08 -0.14 0.16 71 1 0.00 -0.01 -0.06 0.00 0.00 -0.01 -0.01 -0.02 -0.06 72 1 0.03 -0.11 -0.01 0.00 -0.01 0.00 0.01 -0.07 -0.02 73 1 0.01 0.11 -0.03 0.00 0.01 0.00 0.15 0.16 -0.10 74 1 0.01 0.00 0.03 0.00 0.00 0.00 0.04 0.00 0.00 75 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.04 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 77 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 79 1 0.00 0.03 0.01 0.00 0.00 0.00 0.01 -0.03 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 81 1 0.03 0.04 -0.03 0.00 0.00 -0.01 0.03 -0.07 -0.08 82 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.04 83 8 0.00 0.00 0.02 0.00 0.00 0.00 0.01 -0.01 0.06 84 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.06 85 1 -0.03 -0.02 0.03 0.01 0.00 0.06 0.00 0.00 0.00 86 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.06 -0.02 87 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.03 88 1 0.00 0.03 -0.02 0.00 0.00 0.00 -0.01 0.12 -0.09 89 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.03 121 122 123 A A A Frequencies -- 973.8183 976.2110 992.2682 Red. masses -- 3.9349 3.2560 3.6177 Frc consts -- 2.1986 1.8282 2.0987 IR Inten -- 8.6253 29.4409 79.2980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.02 -0.06 -0.03 0.03 -0.07 -0.03 2 6 0.01 0.00 -0.02 -0.04 0.01 0.06 -0.06 0.20 0.03 3 6 -0.01 0.01 0.00 0.04 -0.05 0.00 0.03 -0.14 -0.10 4 6 0.00 -0.02 0.01 -0.01 0.07 -0.04 -0.09 0.09 -0.02 5 6 0.01 0.01 -0.01 -0.04 -0.03 0.04 0.07 0.00 0.04 6 1 -0.01 0.01 0.01 0.03 -0.03 -0.04 0.12 -0.06 -0.14 7 1 0.01 -0.02 0.01 -0.04 0.08 -0.03 -0.38 0.22 0.04 8 1 0.02 0.00 0.02 -0.08 0.00 -0.08 0.00 0.10 -0.20 9 1 0.04 0.03 -0.04 -0.12 -0.05 0.11 0.05 0.42 -0.03 10 8 -0.02 -0.01 0.01 0.06 0.02 -0.03 -0.03 -0.07 -0.05 11 8 0.01 -0.01 0.00 -0.04 0.01 -0.01 0.05 -0.03 0.00 12 8 0.00 0.00 0.01 0.00 0.01 -0.01 0.04 0.00 0.10 13 1 0.02 -0.01 0.03 -0.07 0.03 -0.10 -0.13 0.10 -0.17 14 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 15 1 -0.02 0.00 -0.04 0.08 0.01 0.12 0.17 0.01 0.28 16 6 0.01 0.02 0.00 -0.02 -0.06 0.00 -0.03 -0.11 0.00 17 8 -0.02 0.01 0.01 0.06 -0.04 -0.03 0.09 -0.10 -0.05 18 8 0.01 0.00 0.00 -0.03 0.01 0.01 -0.03 0.02 0.02 19 6 0.01 -0.03 -0.01 -0.03 0.09 0.02 -0.06 0.16 0.04 20 1 0.01 -0.01 -0.01 -0.03 0.03 0.02 -0.05 0.08 0.04 21 1 0.01 -0.01 0.00 -0.03 0.03 0.01 -0.06 0.08 0.02 22 1 0.02 -0.04 -0.01 -0.05 0.12 0.03 -0.06 0.16 0.04 23 6 -0.01 -0.06 0.00 0.01 0.22 0.02 -0.03 -0.08 -0.01 24 6 -0.02 0.00 0.01 0.01 0.02 -0.03 -0.01 0.01 0.01 25 6 0.01 0.00 -0.01 0.01 -0.02 0.06 0.01 -0.01 0.00 26 6 0.01 -0.01 0.01 -0.03 0.04 -0.05 0.02 0.01 -0.01 27 6 -0.04 0.02 0.00 0.12 -0.07 -0.01 -0.08 0.02 0.00 28 1 0.04 -0.12 -0.02 -0.17 0.45 0.11 0.07 -0.18 -0.05 29 1 0.01 0.01 -0.01 0.07 -0.07 0.08 0.00 -0.01 0.00 30 1 0.00 -0.02 0.00 0.02 0.10 0.02 0.01 0.02 0.00 31 1 -0.08 0.10 0.06 0.29 -0.44 -0.28 -0.18 0.11 0.12 32 1 -0.05 0.01 -0.01 0.03 0.01 -0.04 -0.03 0.02 0.01 33 8 0.03 0.01 0.01 -0.09 -0.04 -0.03 0.06 0.02 0.03 34 8 -0.01 0.00 0.01 0.02 0.00 0.02 -0.02 0.00 -0.01 35 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 36 1 0.01 0.02 0.02 -0.06 -0.07 -0.05 -0.01 -0.01 -0.01 37 8 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 38 1 -0.01 0.00 0.00 0.04 -0.02 0.01 -0.05 0.00 -0.04 39 6 0.02 0.01 -0.02 -0.07 -0.03 0.08 0.03 0.01 -0.03 40 8 -0.03 0.02 0.00 0.10 -0.07 0.01 -0.03 0.02 0.00 41 8 0.01 0.00 0.01 -0.05 -0.01 -0.04 0.02 0.00 0.02 42 6 0.00 0.05 0.01 0.00 0.01 -0.01 0.01 0.00 0.00 43 6 -0.08 0.02 -0.07 -0.01 0.01 -0.02 -0.01 0.00 0.00 44 6 0.01 0.00 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 45 6 0.05 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 46 6 0.01 -0.04 -0.05 -0.02 -0.02 -0.01 0.00 0.00 0.00 47 1 0.03 0.10 0.04 0.01 0.03 0.00 0.01 0.00 0.00 48 1 0.06 -0.03 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 49 1 0.06 -0.01 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 50 1 0.02 -0.11 -0.04 -0.07 -0.05 0.01 0.02 0.02 0.00 51 1 -0.22 0.20 -0.14 -0.05 0.08 -0.05 0.00 0.00 0.00 52 8 0.01 -0.02 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 53 8 0.01 -0.02 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 54 8 -0.02 0.00 0.05 -0.01 0.00 0.02 0.00 0.00 0.00 55 1 -0.01 0.05 0.07 0.00 0.01 0.01 0.00 0.00 0.00 56 8 -0.01 0.01 0.02 0.00 0.01 0.01 0.00 0.00 0.00 57 1 -0.01 -0.01 -0.06 0.00 -0.03 -0.01 0.00 0.00 -0.01 58 6 -0.02 0.05 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 59 8 0.04 0.06 0.02 0.01 0.02 0.00 0.00 0.00 0.00 60 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 61 6 -0.03 -0.08 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 62 1 -0.03 -0.10 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 63 1 -0.02 -0.04 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 64 1 -0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 65 6 -0.01 -0.16 0.14 0.00 -0.03 0.03 0.00 0.00 0.00 66 6 0.06 0.05 0.01 0.01 0.01 0.00 0.00 0.01 0.00 67 6 -0.06 0.02 0.04 -0.01 0.01 0.01 0.00 0.00 0.00 68 6 -0.05 0.05 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 69 6 0.16 -0.03 -0.11 0.03 -0.01 -0.02 0.00 0.00 0.00 70 1 -0.14 -0.24 0.27 -0.03 -0.05 0.05 0.01 0.00 -0.01 71 1 -0.05 -0.01 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 72 1 -0.06 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 73 1 0.46 0.15 -0.18 0.10 0.03 -0.04 0.00 -0.01 0.00 74 1 0.12 0.02 -0.05 0.03 0.00 -0.01 0.01 0.00 0.00 75 8 -0.08 0.12 0.04 -0.02 0.03 0.01 0.00 0.00 0.00 76 8 0.00 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 77 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 79 1 0.04 -0.13 0.00 0.01 -0.03 0.00 0.00 -0.01 0.00 80 8 0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 81 1 -0.03 -0.04 0.07 -0.01 -0.01 0.01 0.00 0.00 0.00 82 6 -0.02 -0.07 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 83 8 0.01 -0.05 0.11 0.00 -0.01 0.02 0.00 0.00 0.00 84 8 0.00 0.01 -0.10 0.00 0.00 -0.02 0.00 0.00 0.00 85 1 -0.01 -0.01 -0.01 0.04 0.03 0.01 -0.02 0.00 -0.01 86 6 -0.01 0.12 -0.05 0.00 0.03 -0.01 0.00 0.00 0.00 87 1 -0.01 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 88 1 -0.02 0.21 -0.14 0.00 0.04 -0.03 0.00 0.00 0.00 89 1 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 995.6096 1019.5019 1024.3267 Red. masses -- 4.0706 4.6965 3.8596 Frc consts -- 2.3773 2.8761 2.3860 IR Inten -- 91.6709 27.2167 122.3867 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 -0.01 0.00 0.00 0.00 0.00 0.02 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 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 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 -0.03 0.02 0.02 24 6 0.01 0.00 0.00 0.01 0.00 -0.02 -0.12 0.01 0.10 25 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.10 -0.03 -0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.02 28 1 0.01 0.00 0.00 0.02 0.00 0.00 -0.23 0.08 0.03 29 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.16 -0.03 0.02 30 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 0.07 0.05 31 1 0.00 0.01 0.00 0.00 0.01 0.00 0.02 -0.18 -0.08 32 1 0.02 0.00 0.00 0.03 -0.01 -0.01 -0.35 0.07 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.00 -0.05 34 8 0.01 0.00 -0.01 0.01 0.00 0.00 -0.08 -0.01 0.10 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.05 0.05 0.18 43 6 -0.04 0.00 0.04 -0.04 0.00 0.00 0.03 -0.03 0.03 44 6 0.00 0.00 0.02 0.01 0.00 -0.03 -0.09 0.02 0.02 45 6 0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.05 0.02 46 6 -0.01 -0.01 0.01 -0.02 -0.01 0.01 0.22 0.08 -0.17 47 1 -0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.14 0.20 48 1 0.01 0.00 0.00 0.03 -0.01 -0.01 -0.33 0.11 -0.05 49 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.11 0.01 0.05 50 1 -0.01 0.00 0.01 -0.03 0.01 0.01 0.33 0.01 -0.19 51 1 0.03 -0.04 0.06 -0.07 0.09 -0.04 0.05 -0.30 0.14 52 8 0.02 0.01 0.00 0.01 0.00 0.02 -0.02 0.00 -0.11 53 8 -0.01 0.00 -0.06 0.04 -0.02 0.02 -0.02 0.01 -0.01 54 8 0.01 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.06 55 1 0.01 0.02 -0.03 -0.01 0.02 0.02 0.02 0.02 0.11 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 57 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.08 58 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.07 -0.01 -0.08 59 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 61 6 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.04 0.00 62 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 63 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.00 64 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.01 65 6 0.06 0.03 -0.06 -0.06 -0.07 0.14 -0.01 -0.01 0.01 66 6 0.23 0.22 0.11 0.03 0.02 0.03 0.01 0.00 0.00 67 6 -0.16 0.09 0.15 -0.03 0.01 -0.03 0.00 0.00 0.01 68 6 -0.09 -0.02 -0.03 -0.01 0.02 0.04 -0.01 0.00 0.00 69 6 -0.03 -0.04 0.07 0.05 0.01 -0.06 0.01 0.00 0.02 70 1 0.38 -0.09 -0.29 -0.21 -0.44 0.36 -0.01 -0.03 0.01 71 1 -0.13 0.07 0.12 0.00 -0.02 -0.08 0.00 0.00 0.01 72 1 -0.02 -0.01 -0.11 -0.01 -0.05 0.01 -0.01 -0.02 0.00 73 1 -0.16 -0.19 0.14 0.22 0.19 -0.14 0.00 0.01 0.01 74 1 0.31 0.15 -0.01 0.03 0.02 0.03 0.01 0.00 0.00 75 8 -0.13 -0.06 -0.07 0.00 -0.06 -0.04 0.00 -0.01 0.00 76 8 0.02 -0.07 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.02 0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.01 -0.07 0.03 0.01 -0.02 0.00 0.00 0.00 0.00 79 1 0.17 -0.44 0.00 0.00 0.01 0.01 0.02 -0.02 0.00 80 8 0.07 0.01 -0.06 0.02 0.00 -0.01 0.01 0.00 -0.01 81 1 0.02 0.02 0.04 0.02 0.00 -0.02 -0.02 0.03 0.06 82 6 0.00 0.03 0.02 -0.03 0.21 -0.04 0.00 0.02 0.00 83 8 0.00 0.00 -0.03 -0.02 0.24 -0.14 0.00 0.02 -0.01 84 8 0.00 0.00 0.03 0.00 -0.03 -0.07 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.05 -0.01 86 6 0.00 -0.02 0.00 0.03 -0.29 0.19 0.00 -0.03 0.02 87 1 0.00 0.01 0.01 -0.02 -0.26 0.11 0.00 -0.02 0.01 88 1 0.01 -0.06 0.05 -0.01 -0.11 0.00 0.00 -0.02 0.01 89 1 0.00 0.01 0.01 0.05 -0.28 0.12 0.00 -0.02 0.01 127 128 129 A A A Frequencies -- 1028.7598 1033.1638 1054.4551 Red. masses -- 4.5031 4.6384 5.1249 Frc consts -- 2.8080 2.9171 3.3573 IR Inten -- 72.2140 167.2620 292.5796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.01 0.05 0.02 -0.01 0.00 0.00 0.00 2 6 -0.02 0.11 0.07 0.08 -0.09 -0.04 0.02 -0.01 0.00 3 6 -0.08 -0.10 0.01 0.08 0.10 0.03 0.02 0.01 0.02 4 6 0.00 0.06 -0.09 -0.03 -0.05 0.09 -0.01 -0.01 0.02 5 6 -0.03 -0.10 0.02 0.07 0.07 -0.03 0.02 0.00 -0.01 6 1 -0.19 -0.16 0.03 0.12 0.12 0.03 0.00 -0.01 0.04 7 1 -0.10 0.11 -0.05 0.02 -0.09 0.06 -0.03 0.00 0.02 8 1 -0.05 -0.51 -0.07 0.09 0.44 0.05 0.02 0.03 0.00 9 1 0.02 0.15 0.05 0.02 -0.19 -0.01 0.02 -0.04 0.00 10 8 0.13 -0.02 -0.08 -0.15 0.01 0.08 -0.02 0.00 0.01 11 8 0.01 0.07 -0.08 -0.01 0.02 -0.05 0.00 0.04 -0.05 12 8 0.03 0.01 0.03 -0.04 0.00 -0.06 -0.01 0.00 -0.03 13 1 -0.08 0.06 -0.12 0.10 -0.06 0.11 0.03 -0.02 0.02 14 8 0.01 0.01 0.04 -0.01 -0.01 -0.04 0.00 0.00 -0.01 15 1 0.07 0.02 0.12 -0.06 -0.01 -0.10 0.00 0.00 -0.01 16 6 0.01 0.12 0.01 0.00 -0.08 -0.01 0.00 0.00 0.00 17 8 -0.06 0.12 0.04 0.05 -0.09 -0.03 0.00 -0.02 0.00 18 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 6 0.06 -0.15 -0.04 -0.05 0.11 0.03 -0.01 0.01 0.01 20 1 0.04 -0.11 -0.04 -0.03 0.09 0.03 0.00 0.01 0.01 21 1 0.05 -0.11 -0.02 -0.04 0.09 0.01 0.00 0.01 0.00 22 1 0.02 -0.09 -0.02 -0.01 0.07 0.01 0.00 0.00 0.00 23 6 -0.04 0.00 -0.07 -0.05 0.01 -0.04 -0.01 -0.01 -0.06 24 6 0.01 0.03 0.16 0.02 0.02 0.23 0.00 0.01 -0.03 25 6 0.14 -0.01 0.04 0.16 -0.01 0.03 0.03 -0.01 0.04 26 6 0.06 0.00 -0.07 0.05 0.01 -0.06 0.03 0.01 -0.05 27 6 -0.01 -0.11 0.09 0.01 -0.07 0.04 -0.01 -0.07 0.08 28 1 -0.24 0.06 -0.05 -0.33 0.07 -0.03 0.00 0.03 -0.04 29 1 0.05 0.01 0.00 0.03 0.06 -0.01 0.00 -0.04 0.02 30 1 -0.05 -0.05 -0.15 -0.06 0.00 -0.12 -0.05 -0.06 -0.14 31 1 -0.02 -0.06 0.10 -0.01 -0.10 0.05 -0.04 0.00 0.12 32 1 -0.07 0.07 0.18 -0.07 0.07 0.24 0.02 0.01 0.00 33 8 0.06 0.01 -0.04 0.06 0.01 -0.08 0.02 0.01 0.04 34 8 -0.06 0.01 -0.07 -0.08 0.01 -0.09 0.01 0.00 -0.02 35 8 -0.04 -0.04 0.00 -0.05 -0.05 -0.01 -0.01 0.00 0.00 36 1 -0.08 -0.08 -0.03 -0.07 -0.06 -0.01 -0.07 -0.10 -0.06 37 8 -0.07 0.05 0.02 -0.06 0.04 0.02 -0.03 0.02 0.01 38 1 0.05 -0.12 0.00 0.00 -0.03 0.03 0.04 -0.07 0.00 39 6 -0.01 0.00 0.04 0.00 0.00 0.03 -0.01 0.00 0.03 40 8 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 0.01 -0.01 41 8 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 42 6 0.05 -0.01 -0.04 0.07 -0.01 -0.04 -0.13 -0.16 -0.09 43 6 -0.03 -0.02 -0.02 -0.01 -0.02 -0.03 -0.17 0.01 0.13 44 6 0.04 0.01 0.00 0.07 0.01 0.00 -0.15 -0.01 -0.02 45 6 -0.03 0.00 0.01 -0.05 -0.01 0.01 0.14 0.10 0.03 46 6 -0.04 0.01 0.05 -0.04 0.01 0.06 -0.02 -0.08 0.04 47 1 0.05 0.05 -0.04 0.06 0.06 -0.04 -0.16 -0.28 -0.11 48 1 0.13 -0.03 0.03 0.18 -0.05 0.05 -0.13 0.01 -0.10 49 1 -0.11 -0.05 0.00 -0.15 -0.07 -0.01 0.20 0.11 0.01 50 1 -0.01 0.08 0.04 -0.01 0.10 0.05 -0.06 0.04 0.05 51 1 -0.04 0.04 -0.04 -0.05 0.05 -0.05 0.06 0.07 0.11 52 8 0.01 0.01 0.02 0.01 0.01 0.02 0.08 0.06 0.07 53 8 0.01 0.00 0.00 -0.01 0.00 0.01 0.14 -0.05 -0.06 54 8 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.01 -0.05 55 1 0.00 -0.01 -0.06 0.00 -0.02 -0.11 0.00 0.09 0.36 56 8 0.00 -0.01 -0.03 0.00 -0.01 -0.04 0.00 -0.01 0.01 57 1 0.01 -0.01 0.05 0.01 0.00 0.10 0.00 -0.10 -0.24 58 6 -0.03 0.00 0.02 -0.04 0.00 0.03 0.05 0.02 -0.01 59 8 0.00 -0.02 0.00 0.00 -0.02 0.00 0.03 0.19 -0.05 60 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 0.02 0.04 61 6 0.01 0.02 0.00 0.01 0.02 0.00 -0.08 -0.16 -0.01 62 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.07 0.11 0.03 63 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.18 0.03 64 1 0.01 0.01 -0.01 0.01 0.02 -0.01 -0.06 -0.15 0.07 65 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.08 0.02 -0.05 66 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.04 -0.03 -0.03 67 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.02 0.02 68 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.04 -0.04 69 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.02 -0.02 0.05 70 1 0.00 -0.01 0.01 0.00 -0.03 0.02 -0.06 0.12 -0.09 71 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.03 72 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.04 0.03 -0.02 73 1 0.01 0.00 -0.01 0.01 0.02 -0.02 0.01 -0.13 0.12 74 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 -0.02 0.00 75 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 77 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.03 -0.06 0.03 82 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 -0.02 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 85 1 -0.06 0.07 0.00 -0.06 0.07 0.02 0.01 -0.01 -0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 89 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 130 131 132 A A A Frequencies -- 1059.7515 1061.2625 1066.9350 Red. masses -- 3.4402 5.5170 5.1918 Frc consts -- 2.2764 3.6610 3.4821 IR Inten -- 39.4529 275.6077 93.9740 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 -0.01 2 6 -0.02 0.00 0.00 0.01 0.00 0.00 -0.04 -0.01 0.01 3 6 -0.02 -0.01 -0.02 0.01 0.00 0.00 -0.04 -0.01 -0.06 4 6 0.02 0.00 -0.02 -0.02 0.00 -0.01 0.01 -0.01 -0.07 5 6 -0.02 0.00 0.01 0.01 -0.01 0.00 -0.04 0.01 0.02 6 1 -0.01 0.01 -0.04 0.02 0.01 0.00 0.01 0.05 -0.10 7 1 0.05 -0.01 -0.02 -0.04 0.00 -0.01 0.11 -0.04 -0.08 8 1 -0.02 -0.01 0.00 0.01 0.01 -0.01 -0.04 0.05 0.00 9 1 -0.02 0.03 0.00 0.01 0.00 0.00 -0.03 0.05 0.00 10 8 0.02 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 -0.01 11 8 0.00 -0.04 0.05 0.00 0.01 -0.01 -0.01 -0.08 0.10 12 8 0.01 0.00 0.02 0.00 0.00 0.00 0.03 0.00 0.06 13 1 -0.02 0.02 -0.02 0.00 0.00 0.00 -0.04 0.03 -0.03 14 8 0.00 0.00 0.01 0.00 0.00 0.01 0.02 0.01 0.04 15 1 -0.01 0.00 -0.01 0.01 0.00 0.03 -0.01 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.03 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.02 -0.01 20 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 21 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 23 6 0.00 0.01 0.06 0.03 0.00 -0.02 0.03 0.02 0.13 24 6 -0.01 0.00 0.06 0.04 0.01 0.00 0.07 0.00 0.25 25 6 -0.01 0.01 -0.05 0.01 -0.01 0.03 0.03 0.02 -0.07 26 6 -0.03 -0.02 0.05 0.01 -0.01 -0.03 -0.06 -0.06 0.06 27 6 0.02 0.06 -0.09 -0.01 -0.01 0.04 0.04 0.16 -0.16 28 1 -0.06 -0.03 0.04 0.05 -0.02 -0.03 -0.15 -0.11 0.04 29 1 0.02 0.06 -0.02 -0.05 -0.02 0.00 -0.04 0.18 -0.07 30 1 0.05 0.08 0.16 -0.05 -0.07 -0.11 0.02 0.10 0.21 31 1 0.05 -0.01 -0.14 -0.04 0.06 0.08 0.10 0.07 -0.24 32 1 -0.04 0.00 0.04 0.06 0.01 0.01 0.02 0.02 0.23 33 8 -0.01 0.00 -0.06 -0.01 0.00 0.01 -0.02 -0.01 -0.17 34 8 -0.01 0.00 0.02 -0.02 0.00 -0.04 -0.06 0.01 -0.09 35 8 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 36 1 0.09 0.11 0.07 -0.06 -0.08 -0.05 0.13 0.19 0.13 37 8 0.02 -0.02 -0.01 -0.02 0.01 0.01 0.03 -0.02 -0.02 38 1 -0.05 0.09 0.01 0.02 -0.04 0.00 -0.11 0.19 0.03 39 6 0.01 0.01 -0.03 0.00 0.00 0.01 0.02 0.02 -0.06 40 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.02 0.01 41 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 42 6 -0.08 -0.10 -0.02 0.00 -0.15 0.03 0.04 -0.03 -0.03 43 6 -0.07 -0.07 0.00 0.33 0.15 -0.04 0.00 0.06 0.04 44 6 0.09 0.03 -0.01 0.00 -0.14 0.00 -0.05 -0.04 0.01 45 6 -0.11 -0.05 0.05 -0.06 0.13 -0.07 0.06 0.07 -0.02 46 6 0.02 0.07 -0.03 0.01 -0.01 0.10 -0.03 -0.06 0.09 47 1 -0.02 -0.31 0.04 -0.14 -0.44 -0.09 -0.05 0.06 -0.11 48 1 0.28 -0.07 0.08 -0.13 -0.07 -0.06 -0.07 -0.01 -0.04 49 1 -0.42 -0.19 0.06 0.15 0.23 -0.07 0.21 0.11 -0.05 50 1 0.00 0.38 -0.04 0.02 -0.15 0.11 -0.05 -0.15 0.10 51 1 -0.02 0.04 -0.04 0.17 0.05 0.01 0.01 0.04 0.05 52 8 0.08 0.07 0.06 -0.13 -0.07 -0.06 -0.03 -0.02 -0.01 53 8 0.06 -0.02 0.06 -0.15 0.04 0.06 -0.02 0.01 -0.08 54 8 0.00 0.00 0.03 0.00 0.02 0.04 0.00 0.00 -0.02 55 1 0.00 -0.02 -0.15 -0.01 -0.04 -0.10 0.00 0.03 0.11 56 8 0.01 -0.01 -0.07 0.00 -0.02 0.02 0.00 -0.01 0.02 57 1 0.02 0.07 0.13 0.00 0.02 0.09 0.00 -0.04 -0.05 58 6 0.05 0.00 -0.03 0.05 0.05 -0.04 -0.03 0.02 0.02 59 8 0.01 0.12 -0.03 0.04 0.17 -0.03 0.01 0.02 -0.01 60 8 0.02 0.01 0.03 0.02 0.01 0.03 0.01 0.00 0.00 61 6 -0.05 -0.10 -0.01 -0.07 -0.16 0.00 -0.01 -0.02 0.00 62 1 0.05 0.08 0.01 0.05 0.05 0.03 0.01 0.01 0.00 63 1 0.00 -0.11 0.02 -0.02 -0.18 0.03 0.00 -0.02 0.00 64 1 -0.03 -0.09 0.04 -0.05 -0.15 0.06 -0.01 -0.02 0.01 65 6 0.04 0.04 0.03 0.09 0.00 0.04 -0.06 -0.04 -0.04 66 6 0.03 0.03 0.04 0.04 0.03 0.03 -0.04 -0.04 -0.05 67 6 -0.04 -0.02 -0.03 -0.02 -0.02 -0.03 0.04 0.03 0.04 68 6 0.08 -0.01 0.01 0.01 -0.05 0.05 -0.09 0.02 -0.02 69 6 -0.08 0.05 -0.09 -0.04 0.02 -0.05 0.09 -0.05 0.11 70 1 0.04 -0.03 0.04 0.09 -0.09 0.07 -0.05 0.06 -0.07 71 1 -0.04 -0.01 -0.02 -0.01 -0.01 -0.05 0.05 0.02 0.03 72 1 0.09 0.04 0.01 0.05 0.02 0.02 -0.10 -0.06 -0.02 73 1 -0.10 0.00 -0.06 -0.09 0.12 -0.12 0.11 -0.03 0.09 74 1 0.03 0.02 0.03 0.06 0.01 0.00 -0.05 -0.03 -0.03 75 8 -0.02 -0.03 -0.03 -0.04 -0.01 -0.02 0.02 0.03 0.03 76 8 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 77 1 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 78 8 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 79 1 -0.02 0.04 0.00 0.00 0.02 0.01 0.02 -0.05 0.00 80 8 -0.04 -0.01 0.02 0.01 0.00 0.00 0.04 0.01 -0.02 81 1 0.05 0.04 -0.11 0.06 0.03 -0.10 -0.06 -0.07 0.10 82 6 -0.03 -0.02 0.00 -0.05 0.02 0.00 0.05 0.01 0.00 83 8 0.01 -0.02 0.01 0.01 -0.01 0.00 -0.01 0.02 -0.01 84 8 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 85 1 -0.01 0.00 0.01 0.02 -0.02 -0.02 -0.06 0.06 0.04 86 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 87 1 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 88 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 89 1 0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 -0.01 0.01 133 134 135 A A A Frequencies -- 1070.4371 1084.4155 1090.9586 Red. masses -- 4.8053 3.3872 2.9289 Frc consts -- 3.2441 2.3468 2.0539 IR Inten -- 98.3281 87.5910 7.9146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.04 0.00 0.00 0.00 0.01 -0.02 -0.01 2 6 -0.05 0.08 0.05 -0.01 0.00 0.00 0.03 0.01 -0.01 3 6 -0.04 -0.06 0.02 -0.02 0.00 -0.01 0.03 0.01 -0.01 4 6 0.24 0.09 0.34 0.01 -0.01 -0.01 -0.02 0.02 0.04 5 6 -0.07 0.03 -0.03 -0.01 0.01 0.00 0.01 -0.02 -0.01 6 1 -0.36 -0.23 0.03 -0.02 0.00 -0.01 0.03 0.02 -0.02 7 1 0.33 0.12 0.37 0.05 -0.02 -0.02 -0.09 0.04 0.04 8 1 -0.03 -0.33 0.07 -0.01 0.02 0.00 0.02 -0.02 0.00 9 1 -0.05 0.08 0.05 -0.01 0.01 0.00 0.04 0.01 -0.01 10 8 0.08 -0.02 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 11 8 0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 12 8 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 13 1 -0.13 0.04 -0.13 0.00 0.01 0.00 -0.01 0.00 -0.01 14 8 -0.10 -0.06 -0.25 0.00 0.00 0.01 -0.01 0.00 -0.02 15 1 -0.07 -0.07 -0.23 -0.02 0.00 -0.03 0.04 0.00 0.07 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 -0.08 -0.02 0.00 0.00 0.00 0.00 0.03 0.01 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.04 0.06 0.02 0.00 0.00 0.00 0.01 -0.02 -0.01 20 1 -0.01 0.06 0.03 0.00 0.00 0.00 0.00 -0.02 -0.01 21 1 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 22 1 0.03 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 23 6 -0.01 0.00 0.02 0.00 0.00 0.02 -0.12 0.02 -0.03 24 6 0.01 0.00 0.03 0.00 0.00 0.06 -0.02 -0.07 -0.03 25 6 0.00 0.00 -0.01 0.02 0.00 -0.01 -0.05 0.12 -0.10 26 6 0.00 -0.03 0.00 -0.01 -0.01 0.00 0.12 0.04 0.16 27 6 0.01 0.02 -0.01 0.01 0.03 -0.02 -0.04 -0.16 -0.10 28 1 -0.04 -0.02 0.01 -0.05 -0.02 0.00 -0.19 0.23 0.08 29 1 -0.01 0.02 -0.01 0.00 0.04 -0.01 0.01 0.24 -0.05 30 1 0.00 -0.01 0.02 -0.02 0.01 0.01 0.33 0.22 0.41 31 1 0.01 0.03 -0.02 0.02 0.02 -0.04 -0.04 -0.24 -0.12 32 1 0.00 0.01 0.03 -0.02 0.01 0.06 0.00 -0.05 0.05 33 8 0.00 0.00 -0.02 0.00 0.00 -0.04 0.08 0.03 0.05 34 8 -0.01 0.00 -0.01 -0.01 0.00 -0.03 0.04 0.00 -0.01 35 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 -0.06 -0.03 36 1 0.01 0.02 0.01 0.01 0.02 0.02 0.25 0.32 0.23 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 38 1 -0.02 0.02 0.00 -0.02 0.04 0.01 -0.03 0.01 -0.01 39 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.04 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 42 6 0.01 -0.01 0.00 0.02 0.05 -0.04 -0.03 0.00 -0.04 43 6 0.01 0.01 0.00 0.02 -0.05 0.00 0.02 0.04 0.02 44 6 0.00 -0.01 0.00 -0.13 0.03 -0.08 0.00 -0.03 -0.02 45 6 0.00 0.01 0.00 0.15 0.05 -0.02 0.00 0.02 -0.03 46 6 0.00 -0.01 0.01 0.00 -0.07 0.03 0.02 -0.03 0.03 47 1 -0.01 -0.01 -0.01 -0.01 0.26 -0.06 -0.08 0.04 -0.07 48 1 -0.01 0.00 -0.01 -0.35 0.13 -0.15 0.03 -0.04 -0.03 49 1 0.03 0.02 -0.01 0.33 0.13 -0.02 0.00 0.02 -0.03 50 1 0.00 -0.02 0.01 0.00 -0.25 0.04 0.06 -0.05 0.02 51 1 0.01 0.00 0.01 0.08 -0.07 0.00 0.02 0.10 -0.01 52 8 -0.01 0.00 -0.01 -0.02 -0.01 0.01 -0.01 -0.02 0.01 53 8 -0.01 0.00 0.00 0.09 -0.03 0.10 0.00 0.00 0.00 54 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.02 55 1 0.00 0.00 0.00 -0.02 0.03 0.31 -0.01 0.00 0.00 56 8 0.00 0.00 0.00 -0.01 0.01 0.05 0.00 0.00 0.02 57 1 0.00 0.00 0.00 -0.02 -0.09 -0.23 -0.01 0.08 0.00 58 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.01 59 8 0.00 0.01 0.00 0.00 -0.04 0.01 0.00 -0.01 0.00 60 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 61 6 0.00 -0.01 0.00 0.02 0.03 0.00 0.00 0.01 0.00 62 1 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 63 1 0.00 -0.01 0.00 0.00 0.05 -0.01 0.00 0.00 0.00 64 1 0.00 -0.01 0.00 0.01 0.04 -0.02 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.05 0.06 0.05 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.05 0.05 0.06 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.06 -0.05 -0.05 0.00 0.00 -0.01 68 6 -0.01 0.00 0.00 0.13 0.01 0.01 0.00 0.00 0.01 69 6 0.01 0.00 0.01 -0.12 0.07 -0.14 -0.01 -0.01 0.00 70 1 0.00 0.00 0.00 0.03 -0.08 0.09 0.01 0.01 -0.01 71 1 0.00 0.00 0.00 -0.08 -0.03 -0.01 0.00 0.00 -0.01 72 1 -0.01 -0.01 0.00 0.15 0.19 0.04 0.00 0.02 0.01 73 1 0.01 0.00 0.00 -0.19 -0.03 -0.08 -0.02 0.00 -0.01 74 1 0.00 0.00 0.00 0.07 0.04 0.04 0.01 0.00 0.00 75 8 0.00 0.00 0.00 -0.02 -0.05 -0.05 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 78 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.02 0.07 0.00 -0.01 0.02 0.00 80 8 0.01 0.00 0.00 -0.08 -0.03 0.04 0.00 0.00 0.00 81 1 0.00 0.00 0.01 0.07 0.12 -0.13 0.01 0.00 -0.02 82 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.01 -0.03 0.01 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 85 1 -0.01 0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 86 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 1095.5317 1102.6349 1103.7106 Red. masses -- 2.5721 3.4058 4.3575 Frc consts -- 1.8188 2.4397 3.1275 IR Inten -- 73.9368 27.5701 45.5055 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.17 0.04 0.03 0.00 0.00 0.00 0.01 0.00 0.01 4 6 -0.10 0.08 0.15 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.05 -0.09 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.34 0.21 -0.08 -0.01 0.00 0.00 0.02 0.01 0.01 7 1 -0.55 0.21 0.17 0.01 0.00 0.00 -0.03 0.01 0.00 8 1 0.05 -0.28 -0.02 0.00 0.01 0.00 0.00 -0.02 0.00 9 1 -0.06 -0.14 -0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 10 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.02 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.05 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 0.00 -0.03 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 14 8 -0.04 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.21 -0.01 0.36 0.00 0.00 0.00 0.01 0.00 0.01 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.10 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.05 -0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.04 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.03 0.00 0.02 0.04 -0.01 0.01 -0.02 0.00 0.00 24 6 0.01 0.01 0.02 -0.07 0.00 0.02 0.03 0.00 0.00 25 6 0.01 -0.01 0.01 0.04 -0.02 0.02 -0.01 0.00 -0.01 26 6 -0.04 0.01 -0.01 -0.04 0.01 -0.03 0.01 0.00 0.01 27 6 0.00 0.05 -0.01 0.00 0.04 0.03 0.01 -0.01 -0.01 28 1 0.05 -0.08 -0.02 0.01 -0.07 -0.02 0.00 0.01 0.00 29 1 0.02 -0.02 0.01 0.07 -0.04 0.03 -0.02 0.01 -0.01 30 1 -0.05 0.02 -0.02 -0.09 -0.03 -0.09 0.02 0.01 0.03 31 1 -0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 32 1 0.00 0.00 0.01 -0.18 0.03 -0.04 0.07 -0.01 0.02 33 8 -0.02 -0.01 -0.03 -0.02 -0.01 -0.02 0.01 0.00 0.01 34 8 -0.01 0.00 0.00 -0.01 0.00 0.04 0.01 0.00 -0.01 35 8 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 36 1 -0.02 -0.02 -0.02 -0.06 -0.07 -0.04 0.02 0.02 0.01 37 8 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 38 1 -0.01 0.03 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 39 6 0.00 0.00 -0.01 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 0.01 0.00 0.00 -0.15 0.06 -0.13 0.06 -0.03 0.05 43 6 -0.01 -0.01 0.00 0.02 0.10 0.08 -0.03 -0.06 -0.05 44 6 -0.01 0.01 0.00 0.04 -0.12 -0.10 -0.04 0.07 0.07 45 6 0.01 0.00 0.00 -0.03 0.04 -0.02 0.02 -0.01 0.02 46 6 0.00 0.00 0.00 0.19 -0.06 -0.02 -0.09 0.02 0.00 47 1 0.01 0.01 0.00 -0.23 0.20 -0.20 0.11 -0.05 0.10 48 1 -0.02 0.01 0.00 0.25 -0.19 -0.11 -0.13 0.09 0.09 49 1 0.01 0.00 0.00 -0.34 -0.08 0.01 0.17 0.04 0.00 50 1 -0.01 0.00 0.00 0.28 -0.07 -0.04 -0.12 0.04 0.01 51 1 0.00 -0.01 0.00 0.00 0.36 -0.02 0.01 -0.22 0.02 52 8 0.00 0.00 0.00 -0.01 -0.04 0.03 0.02 0.03 -0.01 53 8 0.00 0.00 0.00 0.05 -0.01 -0.03 0.00 0.02 0.02 54 8 0.00 0.00 0.00 -0.02 0.04 0.09 0.02 -0.03 -0.06 55 1 0.00 0.00 0.02 -0.02 0.01 -0.03 0.02 -0.01 0.05 56 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.02 57 1 0.00 -0.02 -0.01 -0.01 0.03 -0.01 0.01 -0.02 0.00 58 6 0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 0.01 0.00 59 8 0.00 0.00 0.00 -0.02 -0.06 0.01 0.00 0.02 -0.01 60 8 0.00 0.00 0.00 0.02 0.02 0.01 -0.01 -0.01 0.00 61 6 0.00 0.00 0.00 0.02 0.05 0.00 -0.01 -0.02 0.00 62 1 0.00 0.00 0.00 0.01 0.03 -0.01 0.00 -0.01 0.00 63 1 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.03 -0.02 -0.05 0.15 -0.10 -0.11 66 6 0.00 0.00 0.00 -0.01 -0.04 0.02 -0.01 -0.09 0.04 67 6 0.00 0.00 0.00 -0.04 0.04 -0.08 -0.09 0.07 -0.18 68 6 0.01 0.00 -0.01 -0.01 0.05 0.08 -0.03 0.10 0.20 69 6 0.00 0.01 0.00 -0.05 -0.07 0.00 -0.11 -0.18 0.00 70 1 0.00 0.00 0.01 0.07 0.07 -0.09 0.16 0.04 -0.14 71 1 0.00 0.00 0.01 -0.03 0.03 -0.09 -0.06 0.02 -0.22 72 1 0.01 0.00 0.00 0.01 0.15 0.09 0.01 0.32 0.24 73 1 0.00 -0.01 0.00 -0.07 -0.04 -0.02 0.03 -0.01 -0.08 74 1 0.00 0.00 0.00 0.10 -0.02 -0.03 0.26 -0.04 -0.07 75 8 0.00 0.00 0.00 -0.01 0.03 0.01 -0.05 0.13 0.06 76 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.03 0.03 0.01 77 1 0.00 0.00 0.00 0.05 -0.05 -0.08 0.13 -0.12 -0.20 78 8 0.00 0.00 0.00 0.03 -0.05 0.00 0.05 -0.09 0.01 79 1 0.00 -0.01 0.00 -0.07 0.14 0.01 -0.14 0.30 0.03 80 8 -0.01 0.00 0.00 0.02 0.00 -0.01 0.05 0.02 -0.04 81 1 0.00 0.00 0.00 0.05 0.01 -0.07 0.10 0.03 -0.11 82 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 83 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 -0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 85 1 -0.01 0.00 0.01 -0.03 0.04 -0.01 0.00 -0.01 0.01 86 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.02 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 88 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 139 140 141 A A A Frequencies -- 1113.3321 1116.7358 1124.0023 Red. masses -- 3.3643 4.1776 3.9530 Frc consts -- 2.4569 3.0695 2.9425 IR Inten -- 108.8812 93.3300 59.4373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.12 0.06 0.00 0.00 0.00 -0.05 0.05 0.03 2 6 -0.12 0.01 -0.06 0.00 0.00 0.00 -0.01 0.02 -0.01 3 6 0.05 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.03 4 6 0.00 -0.05 -0.09 0.00 0.00 0.00 0.00 -0.02 -0.02 5 6 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.01 0.01 6 1 0.32 0.09 0.22 0.00 0.00 0.00 0.07 0.02 0.05 7 1 -0.43 0.08 -0.06 0.00 0.00 0.00 -0.14 0.03 0.00 8 1 -0.03 -0.47 -0.03 0.00 0.00 0.00 0.00 -0.19 -0.02 9 1 -0.06 -0.16 -0.10 0.00 0.00 0.00 0.03 -0.01 -0.04 10 8 0.10 0.01 -0.01 0.00 0.00 0.00 0.03 -0.01 -0.01 11 8 0.08 0.01 0.02 0.00 0.00 0.00 0.02 0.01 -0.02 12 8 -0.04 0.00 -0.11 0.00 0.00 0.00 -0.01 0.00 -0.02 13 1 0.13 -0.10 0.15 0.00 0.00 0.00 0.03 -0.02 0.04 14 8 0.01 0.00 0.05 0.00 0.00 0.00 0.01 0.00 0.01 15 1 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 16 6 0.03 0.03 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 17 8 0.01 -0.13 -0.02 0.00 0.00 0.00 0.01 -0.05 -0.01 18 8 0.04 -0.01 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 19 6 -0.07 0.07 0.04 0.00 0.00 0.00 -0.03 0.03 0.02 20 1 0.01 0.12 0.05 0.00 0.00 0.00 0.01 0.06 0.02 21 1 -0.01 0.13 -0.01 0.00 0.00 0.00 0.00 0.06 -0.01 22 1 0.10 -0.14 -0.06 0.00 0.00 0.00 0.04 -0.07 -0.03 23 6 -0.09 -0.01 0.02 0.00 0.00 0.00 0.10 -0.01 0.02 24 6 0.01 0.03 0.03 0.02 0.00 0.00 -0.03 -0.07 -0.01 25 6 -0.05 -0.08 -0.05 -0.01 0.00 0.00 0.09 0.17 0.06 26 6 0.02 -0.05 0.01 0.01 -0.01 0.00 -0.08 0.06 0.01 27 6 0.04 0.01 -0.04 0.00 0.00 0.00 -0.07 0.02 0.05 28 1 -0.11 0.01 0.02 0.01 0.00 0.00 0.15 -0.12 -0.03 29 1 -0.08 -0.06 -0.06 -0.02 0.00 0.00 0.28 0.20 0.17 30 1 0.10 0.02 0.12 0.01 -0.01 0.00 -0.12 -0.02 -0.08 31 1 0.02 0.09 -0.01 0.00 0.01 0.00 -0.05 -0.19 -0.03 32 1 0.00 0.03 0.04 0.05 -0.01 0.01 -0.03 -0.06 0.00 33 8 0.04 0.01 0.01 0.00 0.00 0.00 -0.04 0.00 -0.04 34 8 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.04 0.01 -0.01 35 8 0.03 0.05 0.01 0.00 0.00 0.00 -0.08 -0.10 -0.02 36 1 0.03 0.03 0.00 0.00 0.01 0.00 0.05 0.09 0.12 37 8 -0.02 0.02 0.01 -0.01 0.00 0.00 0.06 -0.04 -0.03 38 1 0.00 0.01 0.03 0.00 -0.01 0.00 0.05 -0.03 -0.03 39 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 40 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 42 6 0.00 0.00 -0.01 0.08 -0.02 0.09 0.03 -0.02 0.05 43 6 0.01 0.01 0.01 -0.08 0.12 0.05 -0.08 0.05 0.04 44 6 0.00 -0.01 -0.01 0.09 -0.03 -0.02 0.06 -0.01 -0.02 45 6 0.00 0.01 0.01 -0.03 -0.08 -0.12 0.00 -0.07 -0.13 46 6 0.02 -0.01 0.00 -0.04 0.09 0.03 -0.03 0.08 0.04 47 1 -0.02 0.02 -0.02 0.11 -0.17 0.11 0.06 -0.15 0.07 48 1 0.03 -0.02 -0.02 -0.15 0.06 -0.03 -0.16 0.07 -0.03 49 1 -0.04 0.00 0.01 0.19 0.01 -0.13 0.16 -0.02 -0.15 50 1 0.04 -0.02 -0.01 -0.04 -0.05 0.03 -0.05 -0.01 0.05 51 1 0.00 0.03 0.00 -0.22 0.07 0.07 -0.14 0.02 0.05 52 8 -0.01 -0.01 0.00 -0.06 -0.06 -0.07 -0.02 -0.02 -0.03 53 8 0.00 0.00 0.00 0.08 -0.03 -0.05 0.09 -0.03 -0.02 54 8 0.00 0.00 0.01 -0.01 0.01 0.04 -0.01 0.01 0.03 55 1 0.00 0.00 0.00 -0.01 -0.07 -0.33 -0.01 -0.04 -0.22 56 8 0.00 0.00 0.00 -0.03 0.02 0.08 -0.03 0.01 0.09 57 1 0.00 -0.02 -0.02 -0.03 0.03 0.11 -0.03 0.08 0.08 58 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 59 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 60 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 62 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 64 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 65 6 0.00 0.00 0.00 -0.07 0.04 0.03 0.01 -0.01 -0.02 66 6 0.00 0.00 0.00 0.00 -0.06 0.05 0.01 0.05 -0.02 67 6 0.00 0.00 0.00 -0.06 0.21 -0.04 0.02 -0.16 0.00 68 6 0.00 0.00 0.00 0.13 0.10 -0.09 -0.04 0.00 0.06 69 6 0.00 0.00 0.00 0.04 -0.02 -0.01 -0.04 -0.01 0.00 70 1 0.00 0.00 0.00 -0.07 0.01 0.03 0.06 0.05 -0.08 71 1 0.00 0.00 0.00 -0.13 0.29 0.14 0.05 -0.25 -0.09 72 1 0.00 -0.01 0.00 0.15 0.03 -0.17 -0.07 0.14 0.16 73 1 -0.01 0.00 0.00 -0.13 -0.32 0.14 0.03 0.10 -0.05 74 1 -0.01 0.00 0.00 0.14 -0.08 -0.05 -0.07 0.08 0.06 75 8 0.00 0.00 0.00 0.02 -0.04 -0.04 0.00 0.01 0.01 76 8 0.00 0.00 0.00 -0.01 0.03 0.02 0.01 -0.02 -0.01 77 1 0.00 0.00 0.00 0.11 -0.09 -0.17 -0.08 0.06 0.11 78 8 0.00 0.00 0.00 0.06 -0.14 0.02 -0.04 0.09 -0.02 79 1 0.00 0.00 0.00 -0.06 0.12 0.04 0.01 -0.03 -0.03 80 8 0.00 0.00 0.00 -0.11 -0.04 0.06 0.04 0.01 -0.03 81 1 0.00 0.00 0.00 -0.04 0.02 -0.02 0.03 0.02 0.00 82 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 -0.01 0.00 83 8 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 85 1 -0.02 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.02 86 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 88 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 89 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 142 143 144 A A A Frequencies -- 1125.1170 1140.7161 1142.0601 Red. masses -- 4.1808 3.1862 4.0915 Frc consts -- 3.1182 2.4428 3.1442 IR Inten -- 76.6223 134.2573 28.0580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.03 -0.05 0.04 0.03 -0.02 0.01 0.01 2 6 -0.01 0.02 -0.01 0.03 -0.07 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.03 -0.04 0.05 -0.11 -0.01 0.02 -0.05 4 6 0.00 -0.02 -0.02 -0.06 -0.01 0.04 -0.02 0.00 0.02 5 6 0.00 0.01 0.01 0.03 -0.02 -0.02 0.01 -0.01 -0.01 6 1 0.06 0.02 0.05 0.05 0.27 -0.36 0.01 0.11 -0.16 7 1 -0.13 0.02 0.00 -0.09 0.02 0.06 -0.02 0.01 0.03 8 1 0.00 -0.18 -0.02 0.03 -0.28 -0.02 0.01 -0.10 -0.01 9 1 0.04 0.00 -0.04 0.09 -0.19 -0.03 0.02 -0.09 -0.01 10 8 0.03 -0.01 -0.01 0.03 0.02 0.01 0.01 0.01 0.00 11 8 0.02 0.01 -0.02 -0.01 0.00 0.02 0.00 0.00 0.01 12 8 -0.01 0.00 -0.02 0.03 0.00 0.08 0.01 0.00 0.03 13 1 0.03 -0.02 0.04 -0.10 0.06 -0.09 -0.04 0.03 -0.04 14 8 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 -0.02 0.00 -0.03 0.06 0.01 0.08 0.03 0.00 0.04 16 6 0.01 0.02 0.00 0.01 0.04 0.00 0.00 0.01 0.00 17 8 0.00 -0.05 -0.01 0.01 -0.05 -0.01 0.00 -0.02 0.00 18 8 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.00 19 6 -0.03 0.03 0.01 -0.03 0.03 0.02 -0.01 0.01 0.01 20 1 0.01 0.05 0.02 0.00 0.06 0.02 0.00 0.02 0.01 21 1 0.00 0.06 -0.01 0.00 0.06 -0.01 0.00 0.02 0.00 22 1 0.04 -0.06 -0.02 0.06 -0.09 -0.04 0.02 -0.03 -0.01 23 6 0.09 -0.01 0.02 0.10 0.05 0.07 0.03 0.02 0.02 24 6 -0.04 -0.07 -0.01 0.03 -0.01 -0.04 0.02 0.00 -0.01 25 6 0.09 0.17 0.05 0.01 0.07 0.03 0.00 0.01 0.01 26 6 -0.08 0.07 0.02 0.16 -0.12 -0.03 0.06 -0.05 -0.02 27 6 -0.07 0.01 0.04 -0.06 -0.02 -0.05 -0.01 0.00 -0.02 28 1 0.14 -0.11 -0.03 0.17 0.08 0.09 0.05 0.03 0.03 29 1 0.29 0.20 0.17 -0.15 0.12 -0.04 -0.06 0.03 -0.02 30 1 -0.12 0.00 -0.06 0.18 -0.28 -0.12 0.06 -0.10 -0.05 31 1 -0.05 -0.20 -0.03 -0.05 0.25 -0.01 0.00 0.11 0.00 32 1 -0.08 -0.05 -0.02 -0.02 -0.02 -0.13 0.02 -0.01 -0.03 33 8 -0.03 0.00 -0.04 -0.06 -0.02 -0.04 -0.02 -0.01 -0.01 34 8 0.05 0.02 0.01 -0.02 0.00 0.02 -0.01 0.00 0.00 35 8 -0.08 -0.11 -0.01 -0.02 -0.03 -0.01 0.00 0.00 0.00 36 1 0.05 0.08 0.11 0.02 0.00 0.01 0.02 0.00 0.00 37 8 0.07 -0.05 -0.03 -0.12 0.09 0.05 -0.04 0.03 0.02 38 1 0.05 -0.02 -0.03 0.13 -0.23 0.02 0.04 -0.08 0.01 39 6 0.00 0.01 -0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 40 8 0.00 0.00 0.00 0.03 0.00 0.01 0.01 0.00 0.00 41 8 -0.01 -0.01 0.00 -0.03 -0.02 -0.01 -0.01 0.00 0.00 42 6 -0.04 0.00 -0.05 -0.02 0.01 -0.01 0.02 -0.01 0.01 43 6 0.09 -0.08 -0.07 -0.01 0.02 -0.01 0.01 -0.12 0.05 44 6 -0.06 0.03 0.05 -0.01 0.00 0.04 0.03 0.01 -0.18 45 6 0.00 0.05 0.08 -0.01 0.01 0.03 0.07 -0.04 -0.08 46 6 0.00 -0.05 0.00 0.03 -0.01 -0.02 -0.03 0.04 0.00 47 1 -0.06 0.09 -0.06 -0.01 0.05 -0.01 0.04 -0.10 0.04 48 1 0.08 -0.03 0.07 0.03 -0.02 0.05 -0.08 0.06 -0.20 49 1 -0.05 0.03 0.07 0.01 0.01 0.02 -0.09 -0.07 -0.02 50 1 -0.01 0.06 -0.01 0.01 0.01 -0.02 -0.09 0.02 0.02 51 1 0.17 -0.07 -0.07 -0.01 0.05 -0.02 0.05 -0.17 0.07 52 8 0.03 0.03 0.04 0.00 -0.01 0.01 0.02 0.05 0.00 53 8 -0.11 0.04 0.03 0.00 0.00 -0.01 0.00 0.02 0.04 54 8 0.01 -0.02 -0.05 0.01 -0.01 -0.02 -0.03 0.03 0.09 55 1 0.01 0.04 0.20 0.01 0.01 0.01 -0.04 0.00 0.03 56 8 0.02 -0.02 -0.06 0.01 -0.01 -0.02 -0.03 0.02 0.07 57 1 0.02 0.06 -0.02 0.01 0.03 0.05 -0.03 -0.05 -0.14 58 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 59 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 64 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 65 6 0.00 0.00 0.03 0.00 -0.03 -0.01 0.01 0.10 0.04 66 6 -0.02 -0.06 0.01 0.03 0.00 0.00 -0.09 -0.02 0.01 67 6 -0.01 0.19 0.01 -0.01 -0.05 0.00 0.03 0.18 0.00 68 6 0.04 -0.02 -0.07 0.05 0.04 -0.03 -0.16 -0.14 0.10 69 6 0.05 0.02 0.00 0.01 -0.01 0.02 -0.04 0.02 -0.07 70 1 -0.07 -0.06 0.10 0.02 -0.04 -0.02 -0.06 0.15 0.07 71 1 -0.04 0.29 0.10 -0.04 -0.05 0.05 0.12 0.16 -0.16 72 1 0.07 -0.20 -0.20 0.05 0.13 0.00 -0.17 -0.42 0.00 73 1 -0.01 -0.08 0.04 0.01 -0.08 0.06 -0.04 0.26 -0.21 74 1 0.07 -0.09 -0.07 0.05 0.02 0.00 -0.16 -0.09 -0.03 75 8 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.03 -0.05 -0.02 76 8 -0.01 0.02 0.01 -0.01 0.01 0.01 0.03 -0.02 -0.01 77 1 0.08 -0.07 -0.12 0.00 0.00 0.00 0.01 -0.03 -0.02 78 8 0.04 -0.10 0.02 -0.01 0.02 0.00 0.03 -0.07 0.02 79 1 -0.01 0.01 0.03 0.01 -0.02 -0.01 -0.04 0.06 0.02 80 8 -0.04 -0.01 0.03 -0.03 -0.01 0.02 0.12 0.05 -0.07 81 1 -0.04 -0.03 0.00 0.01 0.02 -0.04 -0.04 -0.07 0.14 82 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 83 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.01 84 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.01 0.01 0.01 0.06 -0.07 0.02 0.01 -0.02 0.01 86 6 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 -0.02 87 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 88 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 0.03 89 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.01 145 146 147 A A A Frequencies -- 1149.7746 1153.0541 1153.6247 Red. masses -- 3.1181 3.2335 5.0606 Frc consts -- 2.4287 2.5330 3.9681 IR Inten -- 114.4611 119.1555 524.5751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.05 -0.08 0.02 0.00 -0.03 0.00 -0.01 0.00 0.00 3 6 -0.06 0.06 -0.13 -0.01 0.01 -0.03 0.00 0.00 0.00 4 6 -0.07 -0.02 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.04 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 0.29 -0.45 0.00 0.07 -0.11 0.01 0.01 -0.01 7 1 -0.04 0.02 0.08 0.01 0.00 0.01 0.00 0.00 0.00 8 1 0.04 -0.32 -0.03 0.01 -0.05 0.00 0.00 -0.01 0.00 9 1 0.07 -0.25 0.01 -0.02 -0.08 0.01 -0.02 -0.01 0.00 10 8 0.03 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 8 -0.02 0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 12 8 0.04 0.00 0.10 0.01 0.00 0.02 0.00 0.00 0.00 13 1 -0.14 0.09 -0.14 -0.04 0.02 -0.04 0.00 0.00 0.00 14 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 0.01 0.03 0.01 0.00 0.02 0.00 0.00 0.00 16 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.04 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.07 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.07 -0.11 -0.04 0.01 -0.01 0.00 0.00 0.00 0.00 23 6 0.03 -0.03 -0.06 -0.04 -0.01 -0.01 -0.03 0.00 0.00 24 6 0.00 0.03 0.06 -0.05 0.00 0.01 -0.01 -0.01 -0.02 25 6 -0.06 -0.11 -0.08 0.01 -0.04 0.00 0.03 0.05 0.02 26 6 -0.09 0.14 0.08 -0.01 -0.01 -0.02 -0.01 -0.02 -0.01 27 6 -0.02 -0.04 0.09 0.04 0.02 -0.01 0.02 0.01 -0.02 28 1 -0.09 -0.03 -0.07 -0.10 0.01 0.00 -0.01 0.01 0.01 29 1 0.06 -0.20 -0.04 -0.01 -0.04 -0.01 0.02 0.06 0.02 30 1 0.01 0.21 0.18 -0.04 0.00 -0.02 -0.06 -0.03 -0.05 31 1 0.01 -0.28 0.02 0.05 0.04 -0.01 0.02 0.04 -0.02 32 1 0.07 0.03 0.15 -0.07 0.01 0.01 -0.03 0.00 -0.02 33 8 0.00 0.01 -0.01 0.03 0.01 0.01 0.01 0.00 0.01 34 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 35 8 0.04 0.06 0.01 0.01 0.02 0.00 -0.02 -0.03 0.00 36 1 0.00 0.01 -0.03 -0.03 -0.02 -0.02 -0.02 -0.01 0.01 37 8 0.08 -0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.02 0.05 -0.01 -0.02 0.03 0.01 -0.02 0.02 0.00 39 6 0.01 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 40 8 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 42 6 0.02 0.00 0.02 -0.08 -0.02 -0.11 0.03 0.02 0.06 43 6 0.00 0.01 0.01 -0.03 0.03 -0.10 -0.05 0.15 -0.02 44 6 0.00 -0.01 -0.01 -0.01 0.05 0.22 -0.04 -0.02 0.14 45 6 0.00 0.01 0.03 -0.03 -0.03 -0.16 -0.07 0.07 0.17 46 6 -0.02 -0.01 0.00 0.09 0.03 0.04 -0.02 -0.06 -0.02 47 1 0.01 0.01 0.01 -0.11 0.14 -0.13 0.05 0.07 0.06 48 1 0.03 -0.01 -0.02 -0.28 0.09 0.36 0.11 -0.07 0.13 49 1 -0.03 0.02 0.04 0.29 -0.05 -0.30 0.13 0.16 0.15 50 1 -0.03 -0.02 0.01 0.12 -0.07 0.03 0.08 -0.02 -0.05 51 1 -0.01 -0.01 0.02 -0.03 0.19 -0.17 -0.21 0.19 -0.04 52 8 -0.01 -0.01 -0.01 0.02 0.00 0.08 -0.05 -0.07 -0.05 53 8 0.00 0.00 -0.01 0.03 -0.02 0.05 0.08 -0.03 0.01 54 8 0.00 0.00 0.00 0.03 -0.05 -0.10 0.03 -0.02 -0.08 55 1 0.00 0.00 0.02 0.04 -0.06 -0.23 0.04 0.03 0.04 56 8 0.01 0.00 -0.02 -0.02 0.01 0.09 0.04 -0.03 -0.13 57 1 0.00 -0.05 -0.03 -0.01 0.08 0.24 0.05 0.05 0.11 58 6 -0.01 0.01 0.00 0.00 -0.02 0.02 -0.01 0.02 -0.01 59 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 60 8 0.00 0.00 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 61 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.01 62 1 0.00 0.00 0.00 0.03 0.07 0.00 -0.02 -0.06 0.00 63 1 0.00 0.00 0.00 0.02 -0.02 0.01 -0.01 0.03 -0.01 64 1 0.00 -0.01 0.00 0.00 -0.03 0.03 0.00 0.02 -0.02 65 6 -0.01 0.01 0.00 0.03 0.01 0.00 -0.09 0.20 0.09 66 6 0.00 0.01 0.00 -0.04 0.00 -0.01 -0.08 0.09 0.08 67 6 0.00 -0.01 -0.01 0.02 0.06 0.03 -0.01 0.03 -0.08 68 6 0.00 0.01 0.01 -0.04 -0.07 0.00 -0.09 0.03 0.14 69 6 0.01 -0.01 0.00 -0.04 0.04 -0.05 0.05 -0.07 -0.08 70 1 0.00 0.01 0.00 -0.05 -0.01 0.07 -0.12 0.16 0.12 71 1 0.00 -0.01 0.00 0.05 0.07 -0.04 0.03 -0.09 -0.17 72 1 0.00 0.03 0.02 -0.01 -0.18 -0.10 -0.14 0.14 0.26 73 1 -0.01 -0.01 0.00 0.07 0.12 -0.08 0.02 -0.04 -0.09 74 1 -0.01 0.01 0.01 -0.07 -0.03 0.00 -0.25 0.06 0.15 75 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.04 -0.13 -0.08 76 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.06 -0.06 -0.04 77 1 0.00 0.00 0.01 -0.01 0.00 0.01 -0.06 0.04 0.11 78 8 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 -0.03 -0.01 79 1 -0.01 0.01 0.00 0.00 -0.02 0.00 -0.11 0.24 0.01 80 8 0.00 0.00 0.00 0.02 0.01 -0.01 0.07 0.01 -0.05 81 1 0.00 0.00 0.01 0.02 -0.03 -0.02 -0.01 -0.02 0.08 82 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.06 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.02 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 85 1 -0.08 0.11 -0.01 -0.02 0.03 -0.01 0.04 -0.05 0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.05 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 -0.01 88 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.08 0.07 89 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 -0.01 148 149 150 A A A Frequencies -- 1158.2956 1164.9968 1182.5642 Red. masses -- 3.4390 4.4383 1.2737 Frc consts -- 2.7184 3.5490 1.0495 IR Inten -- 156.6200 58.4652 0.5160 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 0.08 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.03 -0.03 0.07 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.02 0.00 -0.01 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 -0.01 -0.23 0.33 0.00 -0.02 0.03 0.00 0.00 0.00 7 1 -0.03 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.14 0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.12 0.25 -0.04 0.01 0.02 0.00 0.00 0.00 0.00 10 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.11 -0.06 0.10 0.01 0.00 0.01 0.00 0.00 0.00 14 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.23 0.03 0.03 0.02 0.00 0.00 0.00 0.00 0.00 24 6 0.07 0.04 0.07 0.02 0.00 0.00 0.00 0.00 0.00 25 6 -0.09 -0.08 -0.08 0.00 0.01 0.00 0.00 0.00 0.00 26 6 0.09 0.06 0.08 0.01 0.00 0.01 0.00 0.00 0.00 27 6 -0.17 -0.07 0.07 -0.02 -0.01 0.00 0.00 0.00 0.00 28 1 0.24 -0.04 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 29 1 -0.11 -0.09 -0.10 -0.01 0.02 -0.01 0.00 0.00 0.00 30 1 0.35 0.05 0.23 0.02 0.00 0.01 0.00 0.00 0.00 31 1 -0.20 -0.22 0.08 -0.02 -0.02 0.00 0.00 0.00 0.00 32 1 0.10 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 33 8 -0.11 -0.03 -0.09 -0.01 0.00 -0.01 0.00 0.00 0.00 34 8 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.03 0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 36 1 0.08 0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 8 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.12 -0.17 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 39 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.00 -0.03 0.05 0.02 0.07 0.00 0.00 0.00 43 6 -0.02 0.00 -0.02 -0.06 0.14 0.04 0.00 0.00 0.00 44 6 -0.01 0.01 0.05 -0.01 -0.04 0.02 0.00 0.00 0.00 45 6 0.00 0.00 -0.01 -0.05 0.05 0.15 0.00 0.00 0.00 46 6 0.04 0.00 -0.01 -0.03 -0.04 -0.02 0.00 0.00 0.00 47 1 -0.03 0.09 -0.04 0.08 0.03 0.09 0.00 -0.01 0.00 48 1 -0.06 0.02 0.08 0.06 -0.03 -0.06 0.00 0.00 0.00 49 1 0.05 -0.02 -0.05 0.10 0.15 0.16 0.00 0.00 0.00 50 1 -0.03 -0.04 0.01 0.05 -0.06 -0.03 0.00 0.00 0.00 51 1 -0.03 0.05 -0.04 -0.13 0.11 0.05 0.00 0.00 0.00 52 8 0.01 0.00 0.02 -0.06 -0.07 -0.06 0.00 0.00 0.00 53 8 0.01 0.00 0.01 0.17 -0.06 0.03 0.00 0.00 0.00 54 8 0.01 -0.01 -0.02 0.01 0.01 -0.02 0.00 0.00 0.00 55 1 0.01 -0.01 -0.03 0.01 -0.02 0.03 0.00 0.00 0.00 56 8 0.00 0.00 0.01 0.03 -0.02 -0.10 0.00 0.00 0.00 57 1 0.00 -0.02 0.06 0.03 0.00 0.03 0.00 0.00 0.00 58 6 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.04 60 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.01 0.00 0.01 0.10 -0.04 -0.09 62 1 0.01 0.03 0.00 -0.02 -0.05 0.00 -0.20 0.09 0.18 63 1 0.01 0.00 0.00 -0.01 0.03 -0.01 -0.37 -0.55 0.11 64 1 0.00 -0.01 0.01 0.00 0.01 -0.02 0.14 0.65 0.09 65 6 -0.01 0.03 0.01 0.10 -0.08 -0.07 0.00 0.00 0.00 66 6 -0.02 0.01 0.01 0.01 -0.07 -0.07 0.00 0.00 0.00 67 6 0.00 0.01 -0.01 0.04 0.08 0.09 0.00 0.00 0.00 68 6 -0.02 0.00 0.02 -0.02 -0.16 -0.06 0.00 0.00 0.00 69 6 0.00 -0.01 -0.02 -0.19 0.13 -0.06 0.00 0.00 0.00 70 1 -0.03 0.02 0.03 0.04 0.00 -0.05 0.00 0.00 0.00 71 1 0.01 0.00 -0.03 0.10 0.16 -0.02 0.00 0.00 0.00 72 1 -0.02 0.00 0.03 0.05 -0.42 -0.29 0.00 0.00 0.00 73 1 0.02 0.01 -0.02 -0.10 0.34 -0.17 0.00 0.00 0.00 74 1 -0.04 0.00 0.02 0.07 -0.12 -0.14 0.00 0.00 0.00 75 8 0.01 -0.02 -0.01 -0.02 0.07 0.05 0.00 0.00 0.00 76 8 0.01 -0.01 -0.01 -0.03 0.04 0.02 0.00 0.00 0.00 77 1 -0.01 0.00 0.01 0.03 -0.02 -0.07 0.00 0.00 0.00 78 8 0.00 -0.01 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 79 1 -0.01 0.03 0.00 0.10 -0.23 0.00 0.00 0.00 0.00 80 8 0.01 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 81 1 0.00 -0.01 0.01 0.03 0.04 -0.01 0.00 0.00 0.00 82 6 0.00 0.01 0.00 -0.03 -0.09 0.00 0.00 0.00 0.00 83 8 0.00 -0.01 0.00 0.01 0.07 -0.01 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 85 1 -0.09 0.13 0.01 0.01 -0.02 0.01 -0.01 0.01 0.00 86 6 0.00 0.01 -0.01 0.00 -0.02 0.04 0.00 0.00 0.00 87 1 0.00 0.01 0.00 -0.01 -0.04 0.01 0.00 0.00 0.00 88 1 0.00 -0.01 0.01 0.00 0.08 -0.07 0.00 0.00 0.00 89 1 0.00 0.01 0.00 0.03 0.01 -0.02 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 1183.8240 1185.2877 1196.5776 Red. masses -- 1.2772 1.2713 2.7996 Frc consts -- 1.0546 1.0524 2.3617 IR Inten -- 0.8362 1.1060 58.4574 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 -0.01 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 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.01 -0.06 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 0.05 -0.02 0.13 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.35 0.58 0.03 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.24 -0.52 -0.34 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.09 0.03 -0.27 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 34 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.06 -0.02 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.09 0.06 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.17 -0.13 -0.09 67 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.04 0.04 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.03 70 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.03 -0.02 0.04 71 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.04 72 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.19 0.06 0.28 73 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.09 -0.05 -0.01 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.52 -0.26 -0.42 75 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.06 -0.05 76 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.14 0.09 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.13 -0.31 78 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.01 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.12 -0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 -0.03 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.06 0.13 82 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 83 8 -0.06 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 0.02 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 86 6 0.13 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.03 87 1 -0.21 0.53 -0.37 0.00 0.00 0.00 0.02 0.04 0.01 88 1 -0.28 -0.01 0.03 0.00 0.00 0.00 0.02 -0.09 0.07 89 1 -0.12 -0.51 0.40 0.00 0.00 0.00 -0.02 0.06 0.00 154 155 156 A A A Frequencies -- 1205.6326 1209.0119 1210.9859 Red. masses -- 2.0305 1.5147 1.6928 Frc consts -- 1.7389 1.3044 1.4626 IR Inten -- 22.7167 49.7498 21.7546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.09 -0.03 -0.02 -0.01 0.00 0.00 3 6 -0.01 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 0.02 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 0.02 0.03 -0.02 -0.05 0.02 -0.07 -0.01 0.00 -0.01 7 1 -0.03 0.01 0.01 0.11 -0.05 -0.04 0.01 -0.01 -0.01 8 1 -0.01 -0.05 0.00 0.01 0.15 0.02 0.00 0.02 0.00 9 1 0.00 -0.01 0.00 -0.18 -0.13 0.03 -0.03 -0.02 0.01 10 8 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 11 8 0.00 0.00 0.01 0.08 0.02 -0.02 0.01 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 0.00 0.00 -0.04 0.02 -0.04 -0.01 0.00 -0.01 14 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.02 0.05 0.00 0.08 0.01 0.00 0.01 16 6 0.00 -0.01 0.00 0.00 -0.01 0.00 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 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.02 -0.07 -0.02 0.00 -0.01 0.00 21 1 0.00 0.00 0.00 -0.01 -0.06 0.02 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 -0.05 0.09 0.03 -0.01 0.02 0.01 23 6 -0.03 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 24 6 0.16 -0.02 -0.03 -0.01 0.00 0.00 0.01 0.00 0.00 25 6 0.02 0.08 0.03 -0.06 -0.02 0.00 -0.01 0.00 0.00 26 6 0.00 0.02 0.04 -0.02 -0.03 -0.07 0.00 0.00 -0.01 27 6 0.01 -0.03 -0.03 0.00 0.03 0.05 0.00 0.00 0.01 28 1 0.12 0.07 0.03 0.00 -0.04 -0.02 0.00 -0.01 0.00 29 1 -0.19 0.01 -0.09 0.41 0.04 0.25 0.05 0.01 0.03 30 1 -0.25 0.07 -0.08 0.31 -0.13 0.07 0.03 -0.01 0.01 31 1 -0.01 0.06 0.00 0.01 -0.05 0.03 0.00 -0.01 0.01 32 1 0.11 -0.04 -0.12 0.03 -0.02 0.01 0.01 0.00 0.00 33 8 -0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.12 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 35 8 -0.01 -0.02 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 36 1 -0.13 -0.18 -0.10 0.24 0.31 0.19 0.03 0.04 0.02 37 8 0.02 -0.02 -0.01 -0.02 0.02 0.02 0.00 0.00 0.00 38 1 -0.10 0.14 0.00 0.16 -0.22 -0.02 0.02 -0.03 0.00 39 6 0.04 -0.08 0.01 0.03 -0.04 0.00 0.00 0.00 0.00 40 8 -0.05 -0.03 -0.03 -0.03 -0.01 -0.01 0.00 0.00 0.00 41 8 0.06 0.02 0.03 0.03 0.01 0.02 0.00 0.00 0.00 42 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 46 6 0.04 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.02 0.03 0.02 0.01 0.00 0.01 0.01 0.01 0.01 48 1 -0.04 0.02 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 49 1 0.01 0.01 0.02 0.01 0.01 0.00 -0.01 0.00 0.01 50 1 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 51 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 -0.01 0.01 0.00 0.02 0.01 0.00 0.00 -0.01 58 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.02 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 62 1 0.06 0.15 -0.01 0.03 0.08 0.00 0.01 0.03 0.00 63 1 0.03 -0.08 0.04 0.02 -0.05 0.02 0.01 -0.02 0.01 64 1 0.00 -0.08 0.07 0.00 -0.05 0.04 0.00 -0.01 0.01 65 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.03 -0.03 66 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.03 70 1 0.00 0.01 0.00 0.02 0.04 -0.02 -0.12 -0.33 0.18 71 1 -0.01 0.00 0.01 -0.02 0.00 0.03 0.06 -0.02 -0.08 72 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.06 -0.06 -0.12 73 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.01 74 1 -0.02 0.01 0.02 0.02 0.00 -0.01 -0.06 0.01 0.04 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 76 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.04 78 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 79 1 -0.01 0.01 0.00 -0.01 0.02 0.00 0.04 -0.09 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 81 1 -0.01 0.00 0.01 -0.01 0.00 0.02 0.04 0.03 -0.06 82 6 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.02 0.15 0.00 83 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.03 0.07 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 85 1 -0.45 0.63 -0.06 -0.25 0.35 -0.03 -0.03 0.04 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.05 -0.12 87 1 0.00 -0.01 0.00 -0.01 -0.03 -0.01 0.11 0.33 0.06 88 1 0.00 0.01 -0.01 -0.01 0.06 -0.04 0.06 -0.54 0.40 89 1 0.00 -0.01 0.00 0.01 -0.03 -0.01 -0.10 0.35 0.06 157 158 159 A A A Frequencies -- 1217.4023 1220.6009 1223.5926 Red. masses -- 1.9603 1.4889 1.4560 Frc consts -- 1.7118 1.3070 1.2844 IR Inten -- 59.4405 3.6825 73.6338 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 2 6 -0.12 -0.04 -0.03 0.00 0.00 0.00 0.05 0.01 0.01 3 6 -0.02 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 4 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.01 6 1 0.03 0.12 -0.14 0.02 0.02 -0.01 0.05 0.01 0.02 7 1 0.01 0.08 0.05 -0.02 0.04 0.03 -0.08 0.09 0.08 8 1 -0.01 -0.01 0.00 0.00 -0.04 -0.01 -0.01 -0.12 -0.02 9 1 -0.18 -0.20 0.00 0.01 -0.01 -0.01 0.11 0.06 -0.03 10 8 0.00 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 11 8 0.12 0.04 -0.03 0.00 0.00 0.00 -0.04 -0.01 0.01 12 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 0.02 -0.04 0.01 0.00 0.01 0.03 -0.01 0.04 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 15 1 -0.04 0.00 -0.09 -0.03 0.00 -0.05 -0.07 0.00 -0.12 16 6 0.00 -0.06 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 17 8 -0.06 -0.01 0.02 -0.02 -0.01 0.01 -0.03 -0.02 0.01 18 8 0.02 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 19 6 0.10 0.05 -0.03 0.02 0.02 -0.01 0.04 0.03 -0.01 20 1 -0.13 -0.30 -0.09 -0.03 -0.08 -0.02 -0.06 -0.13 -0.04 21 1 -0.06 -0.33 0.07 -0.02 -0.09 0.02 -0.03 -0.15 0.03 22 1 -0.24 0.47 0.15 -0.06 0.12 0.04 -0.10 0.21 0.06 23 6 0.01 -0.01 0.02 0.01 0.00 0.00 0.01 0.01 0.01 24 6 0.03 0.00 0.01 -0.04 0.00 0.00 -0.06 0.00 0.00 25 6 0.02 0.02 -0.01 0.01 -0.01 0.00 0.01 -0.02 0.00 26 6 0.02 0.02 0.04 0.01 0.00 0.01 0.01 -0.01 0.00 27 6 -0.04 -0.05 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 28 1 0.08 -0.05 0.00 -0.02 0.00 0.00 -0.05 0.05 0.02 29 1 -0.18 0.00 -0.11 -0.05 -0.01 -0.04 -0.04 -0.02 -0.03 30 1 -0.12 0.10 0.02 -0.01 0.01 0.00 0.02 -0.02 -0.01 31 1 -0.08 -0.06 0.06 -0.01 0.00 0.00 0.03 0.04 -0.04 32 1 0.01 0.00 -0.01 -0.04 0.01 0.01 -0.06 0.00 0.00 33 8 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 34 8 -0.03 0.00 0.00 0.03 0.00 0.00 0.05 0.01 0.00 35 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 36 1 -0.10 -0.13 -0.08 -0.03 -0.03 -0.02 -0.01 -0.02 -0.01 37 8 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 38 1 -0.09 0.12 0.00 -0.02 0.02 0.00 0.01 -0.01 0.01 39 6 -0.02 0.04 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.00 40 8 0.03 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 41 8 -0.03 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.01 0.01 42 6 -0.01 0.00 -0.01 0.02 0.01 0.01 0.01 0.00 0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 45 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 46 6 0.01 0.00 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.02 47 1 -0.01 -0.03 -0.01 0.04 0.13 0.02 0.00 -0.01 0.00 48 1 -0.01 0.00 0.01 0.00 0.01 -0.02 0.01 0.00 -0.01 49 1 -0.02 -0.01 -0.01 0.01 0.02 0.03 0.01 0.01 0.00 50 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.01 51 1 0.00 0.01 0.00 -0.02 -0.02 0.01 0.01 0.00 0.01 52 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 57 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 58 6 0.00 0.01 0.00 -0.02 -0.04 0.02 0.00 0.01 -0.01 59 8 -0.02 0.00 -0.02 0.06 -0.01 0.07 0.01 -0.01 0.02 60 8 0.00 0.00 0.01 -0.02 0.00 -0.03 0.00 0.00 -0.01 61 6 0.02 -0.01 0.03 -0.08 0.03 -0.10 -0.02 0.01 -0.02 62 1 -0.06 -0.15 0.00 0.24 0.59 -0.02 0.05 0.12 -0.01 63 1 -0.03 0.09 -0.04 0.13 -0.35 0.16 0.03 -0.08 0.04 64 1 0.00 0.08 -0.07 -0.01 -0.28 0.28 0.00 -0.07 0.06 65 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.01 66 6 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.03 0.04 67 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.03 -0.01 68 6 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 -0.05 -0.04 69 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.04 0.01 70 1 0.00 0.00 0.00 0.00 0.04 0.00 0.03 -0.04 -0.02 71 1 -0.01 0.00 0.01 0.11 0.00 -0.21 -0.26 0.01 0.48 72 1 0.00 0.00 0.00 0.06 0.01 -0.07 -0.15 0.00 0.19 73 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.03 0.02 74 1 0.00 0.00 0.00 -0.05 -0.03 0.00 0.12 0.06 -0.01 75 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 76 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 77 1 0.00 0.00 0.00 -0.03 0.03 0.04 0.06 -0.08 -0.09 78 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 -0.01 -0.02 79 1 -0.01 0.01 0.00 0.08 -0.19 0.00 -0.18 0.43 0.01 80 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 -0.01 81 1 0.00 0.00 0.00 0.06 0.04 -0.08 -0.13 -0.10 0.17 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 83 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 85 1 0.14 -0.19 0.02 0.08 -0.11 0.01 -0.10 0.13 -0.01 86 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 87 1 0.00 -0.01 0.00 -0.01 -0.04 -0.01 0.02 0.08 0.01 88 1 0.00 0.01 -0.01 0.00 0.05 -0.03 0.01 -0.10 0.07 89 1 0.00 -0.01 0.00 0.01 -0.04 -0.01 -0.02 0.08 0.02 160 161 162 A A A Frequencies -- 1224.7532 1229.5874 1233.8745 Red. masses -- 1.6000 2.3624 2.3534 Frc consts -- 1.4141 2.1044 2.1110 IR Inten -- 42.4938 391.9022 161.3663 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 2 6 -0.09 -0.02 -0.02 0.07 0.02 0.01 0.00 0.00 0.00 3 6 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 6 1 -0.07 -0.02 -0.04 0.01 0.01 0.01 0.00 0.00 0.00 7 1 0.13 -0.13 -0.11 -0.07 0.05 0.04 0.00 0.00 0.00 8 1 0.02 0.19 0.03 -0.01 -0.12 -0.02 0.00 0.01 0.00 9 1 -0.18 -0.11 0.03 0.08 0.07 0.01 0.00 0.00 0.00 10 8 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 11 8 0.08 0.03 -0.01 -0.07 -0.01 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 -0.05 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 15 1 0.10 0.00 0.19 -0.06 0.00 -0.09 0.00 0.00 0.00 16 6 -0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.05 0.04 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 18 8 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 19 6 -0.06 -0.05 0.01 0.03 0.03 0.00 0.00 0.00 0.00 20 1 0.09 0.20 0.06 -0.05 -0.10 -0.02 0.00 0.01 0.00 21 1 0.05 0.23 -0.05 -0.02 -0.11 0.02 0.00 0.01 0.00 22 1 0.16 -0.32 -0.10 -0.07 0.14 0.04 0.00 -0.01 0.00 23 6 0.00 -0.01 0.01 -0.05 -0.03 -0.05 0.01 0.00 0.00 24 6 0.03 0.00 0.01 0.18 0.01 0.01 -0.02 0.00 0.00 25 6 0.01 0.02 0.00 -0.06 0.02 0.01 0.01 0.00 0.00 26 6 0.00 0.01 0.02 -0.06 0.01 -0.05 0.01 0.00 0.00 27 6 -0.02 -0.02 0.01 0.06 0.01 0.01 -0.01 0.00 0.00 28 1 0.06 -0.07 -0.02 0.04 -0.08 -0.07 -0.01 0.01 0.01 29 1 -0.09 0.01 -0.05 0.38 0.05 0.25 -0.03 0.00 -0.02 30 1 -0.07 0.06 0.02 0.09 -0.06 -0.01 0.00 0.00 0.00 31 1 -0.05 -0.06 0.04 0.03 0.02 0.05 0.00 0.00 -0.01 32 1 0.02 0.00 0.00 0.20 -0.01 0.02 -0.03 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.01 0.05 0.00 0.00 0.00 34 8 -0.03 0.00 0.00 -0.15 -0.02 0.01 0.02 0.00 0.00 35 8 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 36 1 -0.05 -0.06 -0.04 0.18 0.23 0.15 -0.01 -0.02 -0.01 37 8 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 38 1 -0.05 0.06 0.00 0.10 -0.12 -0.02 0.00 0.01 0.00 39 6 -0.02 0.04 -0.01 -0.03 0.06 -0.01 0.00 -0.01 0.00 40 8 0.03 0.00 0.01 0.04 0.01 0.02 -0.01 0.00 0.00 41 8 -0.02 -0.01 -0.01 -0.04 -0.01 -0.02 0.01 0.00 0.00 42 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.01 0.00 -0.01 0.06 0.01 -0.04 -0.01 0.00 0.00 47 1 0.01 0.03 0.00 0.01 0.05 -0.01 0.00 -0.01 0.01 48 1 -0.01 0.00 0.00 -0.03 0.00 0.02 -0.01 0.00 -0.01 49 1 -0.01 0.00 0.01 -0.02 -0.01 0.00 -0.03 0.01 0.02 50 1 0.01 -0.01 -0.01 0.00 -0.03 -0.02 0.00 0.01 0.00 51 1 0.00 0.01 0.00 -0.01 0.03 -0.01 -0.01 0.00 0.02 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 -0.01 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.04 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.02 58 6 -0.01 -0.01 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 59 8 0.02 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 60 8 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 61 6 -0.03 0.01 -0.04 -0.01 0.01 -0.02 0.00 0.00 0.00 62 1 0.08 0.20 -0.01 0.04 0.10 0.00 0.00 0.00 0.00 63 1 0.05 -0.11 0.06 0.02 -0.04 0.02 0.00 0.00 0.00 64 1 0.00 -0.09 0.10 0.00 -0.02 0.04 0.00 0.00 0.00 65 6 0.00 -0.02 -0.01 0.01 -0.01 -0.01 0.05 0.00 -0.08 66 6 -0.01 0.02 0.03 -0.01 0.01 0.01 -0.01 -0.01 0.00 67 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 68 6 -0.01 -0.03 -0.03 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 69 6 -0.01 0.03 0.01 -0.01 0.01 0.01 -0.03 0.00 0.05 70 1 0.01 -0.03 -0.01 -0.01 -0.05 0.02 -0.18 -0.51 0.25 71 1 -0.17 0.01 0.32 -0.07 0.00 0.13 -0.06 -0.04 0.13 72 1 -0.10 0.00 0.12 -0.04 -0.01 0.04 -0.03 -0.08 -0.02 73 1 0.01 0.02 0.01 0.00 0.02 0.00 -0.04 0.02 0.04 74 1 0.08 0.04 0.00 0.02 0.03 0.01 0.04 0.04 0.01 75 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.03 76 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 77 1 0.04 -0.05 -0.06 0.02 -0.02 -0.02 0.02 -0.02 -0.03 78 8 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 79 1 -0.12 0.29 0.01 -0.05 0.12 0.00 -0.04 0.10 0.00 80 8 0.01 0.01 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 81 1 -0.08 -0.07 0.11 -0.03 -0.03 0.04 -0.02 -0.02 0.02 82 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.20 0.03 83 8 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.17 -0.08 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 85 1 0.16 -0.22 0.02 0.32 -0.45 0.03 -0.04 0.06 0.00 86 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.11 0.05 87 1 0.01 0.04 0.01 -0.01 -0.03 0.00 -0.05 -0.39 -0.05 88 1 0.00 -0.04 0.03 0.00 0.03 -0.02 -0.03 0.33 -0.21 89 1 -0.01 0.04 0.01 0.01 -0.03 -0.01 0.06 -0.39 -0.06 163 164 165 A A A Frequencies -- 1239.2963 1267.9547 1269.1098 Red. masses -- 1.3060 1.2163 1.3426 Frc consts -- 1.1818 1.1521 1.2741 IR Inten -- 205.4393 36.5006 12.7502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 0.00 0.00 0.00 0.01 0.01 0.00 2 6 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.02 4 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.03 0.00 0.00 5 6 0.01 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.02 0.00 6 1 -0.06 -0.10 0.09 0.00 0.00 0.00 0.08 0.10 -0.07 7 1 0.14 -0.48 -0.41 0.00 0.00 0.00 -0.05 -0.07 -0.09 8 1 0.03 0.06 0.05 0.00 -0.01 0.00 -0.01 -0.02 0.01 9 1 0.03 0.05 0.00 0.00 0.00 0.00 0.09 -0.01 -0.05 10 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 12 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 -0.02 0.01 0.00 0.01 -0.02 0.01 -0.04 14 8 -0.03 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 0.31 0.01 0.58 0.00 0.00 0.00 0.05 0.00 0.10 16 6 0.02 0.07 0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 17 8 -0.04 -0.07 0.00 0.00 0.00 0.00 0.01 0.02 0.00 18 8 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 -0.05 -0.15 -0.03 0.00 0.00 0.00 0.01 0.02 0.00 21 1 -0.04 -0.16 0.02 0.00 0.00 0.00 0.00 0.02 0.00 22 1 -0.06 0.14 0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 -0.01 0.03 24 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.02 25 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 26 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.03 -0.04 27 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 -0.10 -0.06 28 1 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.15 0.32 0.18 29 1 -0.05 -0.01 -0.03 -0.04 0.01 -0.01 0.29 -0.11 0.14 30 1 -0.04 -0.01 -0.01 -0.01 0.00 0.00 -0.12 0.24 0.04 31 1 0.02 -0.01 -0.03 0.01 -0.03 -0.02 -0.21 0.62 0.34 32 1 -0.01 0.01 0.01 0.03 -0.01 0.00 0.02 -0.03 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 34 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.04 -0.05 -0.03 0.00 0.00 0.00 0.02 0.03 0.02 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 38 1 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.08 0.10 -0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 42 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.02 0.03 0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.05 0.02 0.03 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.02 -0.04 -0.06 0.00 0.00 -0.01 46 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.04 -0.13 0.05 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.61 -0.19 -0.04 0.03 -0.02 0.01 49 1 0.00 0.00 0.00 0.03 -0.26 -0.27 -0.02 -0.02 -0.01 50 1 0.00 0.00 0.00 -0.10 0.14 0.02 -0.01 0.01 0.00 51 1 0.00 0.00 0.00 0.03 0.07 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 54 8 0.00 0.00 0.00 -0.02 0.00 -0.04 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.02 0.12 0.56 0.00 0.00 0.02 56 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 57 1 0.00 0.00 0.00 -0.01 0.04 0.10 0.00 -0.01 -0.02 58 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 60 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 70 1 0.00 0.00 0.00 -0.04 -0.04 0.03 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.01 0.04 -0.03 0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.01 0.02 0.03 0.00 0.00 0.00 73 1 0.00 0.00 0.00 -0.09 -0.02 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 -0.02 0.01 0.02 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 82 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 166 167 168 A A A Frequencies -- 1270.3627 1279.8802 1280.5350 Red. masses -- 1.4312 1.9243 1.3448 Frc consts -- 1.3608 1.8572 1.2993 IR Inten -- 59.1480 106.4764 54.5324 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.05 0.03 -0.01 0.00 0.00 0.00 2 6 -0.03 -0.07 0.05 0.03 -0.01 -0.02 0.00 0.00 0.00 3 6 -0.04 -0.03 -0.13 -0.11 -0.05 0.08 0.01 0.00 -0.01 4 6 -0.02 -0.01 0.03 0.13 -0.02 0.00 -0.01 0.00 0.00 5 6 -0.02 0.02 0.00 -0.05 0.08 0.01 0.00 -0.01 0.00 6 1 0.39 -0.08 0.28 0.34 0.43 -0.27 -0.03 -0.04 0.02 7 1 0.16 -0.01 0.07 -0.23 -0.21 -0.28 0.02 0.02 0.03 8 1 -0.02 -0.28 -0.01 -0.05 -0.18 0.01 0.00 0.02 0.00 9 1 -0.08 0.25 0.08 0.21 0.06 -0.12 -0.02 -0.01 0.01 10 8 -0.01 0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 11 8 0.03 0.02 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 12 8 -0.01 0.04 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 13 1 0.36 -0.19 0.58 -0.05 0.04 -0.11 0.00 0.00 0.01 14 8 0.00 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 15 1 0.08 0.00 0.16 0.13 0.00 0.25 -0.01 0.00 -0.02 16 6 -0.01 -0.03 0.00 -0.02 -0.12 -0.01 0.00 0.01 0.00 17 8 0.01 0.01 0.00 0.02 0.06 0.00 0.00 -0.01 0.00 18 8 -0.01 0.01 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 19 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 20 1 0.00 0.03 0.00 0.01 0.09 0.00 0.00 -0.01 0.00 21 1 0.00 0.03 0.00 0.01 0.09 0.01 0.00 -0.01 0.00 22 1 0.00 -0.01 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 23 6 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 27 6 0.00 -0.01 0.01 -0.02 0.04 0.04 0.00 0.00 0.00 28 1 -0.02 0.01 0.01 0.01 -0.05 -0.05 0.00 0.01 0.00 29 1 0.03 0.00 0.01 -0.12 0.10 -0.03 0.01 -0.01 0.00 30 1 0.00 0.00 0.00 0.10 -0.08 -0.01 -0.01 0.01 0.00 31 1 0.03 0.02 -0.02 0.08 -0.25 -0.12 -0.01 0.02 0.01 32 1 0.01 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.00 36 1 0.01 0.01 0.00 0.06 0.08 0.04 -0.01 -0.01 0.00 37 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 38 1 0.00 0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 39 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 44 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 45 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.01 0.02 48 1 -0.01 0.00 0.01 0.00 0.01 -0.03 0.09 -0.03 -0.01 49 1 -0.02 0.00 0.01 0.05 0.01 -0.01 0.00 -0.04 -0.04 50 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.00 51 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.07 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 57 1 0.00 -0.01 -0.01 0.00 0.02 0.04 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.05 0.04 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 0.04 68 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.02 69 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.06 -0.10 0.03 70 1 0.00 0.00 0.00 0.02 0.02 -0.01 0.10 0.16 -0.07 71 1 0.00 0.00 0.00 -0.01 -0.03 0.03 -0.06 -0.26 0.22 72 1 0.00 0.00 0.00 0.03 -0.01 -0.05 0.24 -0.04 -0.42 73 1 0.00 0.00 0.00 0.05 0.06 -0.03 0.40 0.44 -0.23 74 1 0.00 0.00 0.00 0.01 -0.01 -0.02 0.08 -0.08 -0.12 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 77 1 0.00 0.00 0.00 0.01 -0.01 -0.02 0.07 -0.09 -0.13 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 79 1 0.00 0.00 0.00 -0.01 0.03 0.00 -0.07 0.19 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 81 1 0.00 0.00 0.00 0.01 0.01 -0.02 0.10 0.08 -0.16 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 169 170 171 A A A Frequencies -- 1290.7539 1294.9616 1298.7326 Red. masses -- 1.2905 1.3872 1.2903 Frc consts -- 1.2667 1.3705 1.2823 IR Inten -- 40.6090 34.4333 2.9947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 3 6 0.01 0.01 -0.01 0.03 0.02 -0.01 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 -0.03 -0.01 0.00 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 -0.03 -0.04 0.03 -0.13 -0.10 0.04 0.01 0.01 0.00 7 1 0.02 -0.01 0.01 0.03 -0.06 -0.03 0.00 0.01 0.00 8 1 0.00 -0.03 0.00 0.01 -0.12 -0.01 0.00 0.01 0.00 9 1 -0.04 -0.01 0.02 -0.09 -0.04 0.05 0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 -0.01 0.00 0.03 -0.03 -0.02 0.00 0.00 0.00 24 6 -0.01 0.01 -0.01 0.01 0.03 -0.03 0.00 0.00 0.00 25 6 0.01 -0.02 0.01 0.05 -0.06 0.06 0.00 0.00 0.00 26 6 0.00 -0.01 -0.02 0.01 -0.04 -0.07 0.00 0.00 0.00 27 6 0.00 0.00 0.01 0.00 0.04 0.04 0.00 0.00 0.00 28 1 -0.02 0.04 0.02 -0.01 0.18 0.08 0.00 -0.02 -0.01 29 1 -0.06 0.05 0.00 -0.29 0.39 -0.01 0.02 -0.04 0.00 30 1 -0.01 0.10 0.05 0.02 0.35 0.22 0.00 -0.02 -0.01 31 1 -0.04 0.01 0.06 -0.10 -0.11 0.13 0.01 0.01 -0.01 32 1 -0.01 -0.02 -0.06 0.00 -0.03 -0.17 0.00 0.00 0.01 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 -0.01 -0.02 -0.01 -0.03 0.00 0.00 0.00 36 1 0.02 0.07 0.04 0.21 0.27 0.17 -0.02 -0.02 -0.01 37 8 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 38 1 -0.06 0.08 0.01 -0.23 0.32 0.07 0.02 -0.02 -0.01 39 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.02 -0.02 -0.01 0.02 -0.01 -0.01 0.00 -0.01 43 6 -0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 44 6 0.04 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.01 45 6 -0.07 -0.02 0.04 0.01 0.01 0.00 -0.01 0.00 0.01 46 6 0.02 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 47 1 -0.04 0.21 -0.05 0.02 -0.19 0.02 -0.02 -0.08 -0.02 48 1 0.09 0.11 -0.40 -0.07 -0.01 0.09 -0.01 0.02 -0.07 49 1 0.59 0.09 -0.16 -0.10 -0.01 0.03 0.09 0.01 -0.03 50 1 0.14 -0.15 -0.03 -0.04 -0.01 0.01 0.01 -0.05 0.00 51 1 0.00 -0.08 0.02 0.00 0.02 -0.01 0.02 -0.01 0.00 52 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 53 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 54 8 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.01 0.04 0.16 0.00 -0.01 -0.06 0.00 0.00 0.01 56 8 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 57 1 0.01 0.14 0.45 0.00 -0.01 -0.06 0.00 0.02 0.08 58 6 0.00 -0.05 0.04 0.01 0.03 -0.03 0.00 0.02 -0.01 59 8 -0.01 0.03 -0.02 0.00 -0.02 0.02 0.00 -0.01 0.01 60 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 62 1 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 63 1 -0.01 0.04 -0.03 0.00 -0.03 0.02 0.00 -0.01 0.01 64 1 0.00 0.05 -0.02 0.00 -0.03 0.02 0.00 -0.01 0.01 65 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.02 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 67 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.08 68 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 -0.06 69 6 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.05 -0.05 0.04 70 1 0.02 -0.02 -0.01 0.00 0.01 0.00 0.10 0.04 -0.05 71 1 0.00 -0.04 0.00 -0.01 0.03 0.01 -0.12 0.53 0.13 72 1 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.09 0.21 0.23 73 1 -0.04 -0.04 0.02 0.02 0.03 -0.01 0.32 0.33 -0.14 74 1 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.20 0.00 0.16 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 77 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.08 0.09 0.12 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 79 1 -0.02 0.04 0.00 0.01 -0.03 0.00 0.14 -0.34 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 81 1 0.01 0.00 -0.02 -0.01 0.00 0.02 -0.11 -0.07 0.15 82 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 87 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 172 173 174 A A A Frequencies -- 1300.8358 1313.1941 1321.4739 Red. masses -- 1.7775 1.7041 1.8463 Frc consts -- 1.7721 1.7314 1.8996 IR Inten -- 124.6891 96.7321 224.0962 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.09 -0.02 2 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.02 0.00 3 6 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.08 -0.06 0.03 4 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.05 0.03 -0.01 5 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.06 0.00 6 1 -0.02 -0.02 0.01 0.07 0.04 -0.01 0.47 0.28 -0.05 7 1 0.01 -0.01 -0.01 -0.02 0.07 0.04 0.08 0.28 0.24 8 1 0.00 -0.04 0.00 0.00 0.11 0.01 -0.01 0.45 0.03 9 1 -0.04 0.00 0.02 -0.05 0.04 0.01 0.25 0.03 -0.14 10 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 11 8 0.00 0.00 0.00 0.03 -0.01 0.01 -0.01 0.01 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 13 1 0.00 0.00 0.00 0.01 0.00 0.01 0.06 -0.02 0.07 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 15 1 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.06 16 6 0.00 0.00 0.00 0.01 0.04 0.00 0.03 0.18 0.01 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.06 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 19 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.01 20 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.10 0.01 21 1 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.10 -0.03 22 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.07 -0.08 -0.04 23 6 0.00 -0.01 -0.01 0.07 -0.12 -0.07 -0.01 0.01 0.00 24 6 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.00 0.02 -0.01 25 6 0.01 -0.01 0.01 0.01 0.03 -0.01 0.02 -0.04 0.02 26 6 0.00 -0.01 -0.01 -0.02 -0.01 0.03 -0.01 0.00 -0.01 27 6 0.00 0.01 0.01 -0.05 0.10 0.00 0.01 -0.02 0.01 28 1 0.00 0.05 0.02 -0.38 0.70 0.28 0.08 -0.08 -0.03 29 1 -0.06 0.10 0.00 -0.05 -0.02 -0.05 -0.14 0.18 -0.01 30 1 0.00 0.06 0.04 0.04 -0.15 -0.03 -0.07 0.15 0.06 31 1 -0.02 -0.05 0.02 0.07 -0.11 -0.19 0.03 0.07 0.00 32 1 -0.05 0.00 -0.07 0.01 0.04 0.09 -0.01 -0.02 -0.10 33 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 34 8 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 36 1 0.04 0.05 0.03 -0.07 -0.10 -0.06 0.09 0.13 0.08 37 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 38 1 -0.04 0.06 0.01 0.11 -0.14 -0.02 -0.04 0.07 0.02 39 6 0.01 -0.02 0.00 0.02 -0.08 0.05 0.00 0.02 -0.01 40 8 -0.01 0.01 0.00 -0.03 0.06 -0.01 0.01 -0.01 0.00 41 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 42 6 0.05 -0.05 0.05 0.00 0.01 -0.01 0.00 0.00 0.00 43 6 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.02 -0.01 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 46 6 -0.01 0.00 -0.03 0.01 0.01 0.00 0.00 -0.01 0.00 47 1 -0.01 0.73 0.01 0.00 -0.03 -0.01 0.01 0.01 0.01 48 1 0.11 -0.07 0.07 0.00 0.00 0.00 -0.01 0.00 0.00 49 1 -0.21 -0.01 0.05 0.00 0.00 0.01 0.01 -0.01 -0.02 50 1 0.01 0.38 -0.05 -0.03 -0.10 0.01 0.01 0.06 -0.01 51 1 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 52 8 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 56 8 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 -0.05 -0.20 0.00 0.00 0.01 0.00 0.00 0.00 58 6 -0.02 -0.13 0.12 0.01 -0.01 0.01 0.00 0.00 0.00 59 8 -0.02 0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.01 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.03 0.05 0.03 0.01 0.01 0.00 0.00 0.00 0.00 63 1 -0.01 0.10 -0.07 0.01 0.01 0.00 0.00 0.00 0.00 64 1 -0.01 0.13 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 68 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 69 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.02 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 71 1 -0.03 0.15 0.03 0.00 0.01 0.00 0.00 0.00 0.00 72 1 -0.04 0.12 0.10 0.00 0.01 0.01 0.00 0.00 0.00 73 1 0.08 0.05 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 74 1 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.01 -0.01 0.10 -0.17 0.01 -0.02 0.03 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175 176 177 A A A Frequencies -- 1327.6848 1330.3538 1332.7683 Red. masses -- 1.5427 1.4176 1.4007 Frc consts -- 1.6022 1.4782 1.4660 IR Inten -- 17.2170 52.8999 59.9017 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 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 7 1 0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 9 1 0.01 0.00 0.00 -0.01 0.01 0.01 0.02 -0.01 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 24 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 25 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 1 0.01 -0.04 -0.02 -0.02 0.05 0.02 0.00 0.00 0.00 29 1 0.00 0.02 0.01 0.00 -0.04 -0.01 0.00 -0.01 0.00 30 1 -0.01 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 31 1 0.00 0.01 0.01 0.00 -0.01 0.00 0.01 0.01 -0.01 32 1 0.01 -0.01 0.00 -0.03 0.03 0.00 0.01 0.00 0.01 33 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.01 0.01 -0.01 -0.02 -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 -0.01 0.02 0.00 0.02 -0.03 0.00 0.00 -0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.01 -0.01 -0.01 -0.01 0.03 -0.01 0.02 -0.01 43 6 0.03 -0.03 0.02 0.00 -0.01 0.00 -0.03 0.03 -0.03 44 6 0.01 0.02 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 45 6 0.01 -0.02 0.00 -0.01 0.06 -0.02 0.00 0.01 0.01 46 6 0.00 0.05 0.00 0.00 -0.12 -0.01 0.00 -0.02 0.00 47 1 -0.03 -0.05 -0.04 0.06 0.10 0.08 0.09 -0.10 0.08 48 1 -0.02 0.01 0.09 -0.11 0.04 -0.06 0.04 -0.04 -0.01 49 1 -0.12 0.05 0.13 0.18 -0.09 -0.25 0.07 -0.05 -0.08 50 1 -0.04 -0.32 0.03 0.07 0.72 -0.06 0.01 0.09 0.00 51 1 -0.23 0.21 -0.07 -0.10 -0.06 0.02 0.30 -0.20 0.06 52 8 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 53 8 0.01 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 0.00 54 8 -0.01 -0.01 -0.02 0.01 0.00 0.02 0.01 0.00 0.01 55 1 0.00 0.04 0.16 0.01 -0.04 -0.17 0.00 -0.03 -0.11 56 8 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 57 1 0.00 -0.01 -0.05 0.00 0.04 0.11 0.00 0.00 0.02 58 6 0.01 -0.03 0.02 -0.01 0.06 -0.03 0.00 0.01 -0.01 59 8 0.00 0.01 -0.01 0.01 -0.03 0.02 0.00 -0.01 0.01 60 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 61 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 62 1 0.01 0.02 0.00 -0.02 -0.03 -0.01 0.00 -0.01 0.00 63 1 0.00 0.03 -0.02 0.00 -0.05 0.03 0.00 -0.01 0.01 64 1 0.00 0.03 -0.01 0.00 -0.05 0.02 0.00 -0.02 0.00 65 6 -0.08 -0.09 0.06 -0.03 -0.04 0.02 -0.04 -0.03 0.03 66 6 0.00 -0.02 -0.01 0.02 -0.02 -0.01 -0.06 0.02 0.00 67 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 0.01 0.03 68 6 -0.01 -0.01 0.00 0.01 0.03 0.01 -0.04 -0.10 -0.02 69 6 0.02 0.02 -0.05 0.01 0.00 -0.03 -0.01 0.07 -0.01 70 1 0.54 0.09 -0.48 0.23 0.04 -0.21 0.21 0.02 -0.17 71 1 -0.02 0.00 0.04 -0.03 -0.08 0.05 0.11 0.10 -0.21 72 1 0.04 0.00 -0.06 0.00 -0.17 -0.05 0.07 0.46 0.08 73 1 -0.27 0.06 -0.13 -0.19 0.03 -0.09 0.39 -0.18 0.21 74 1 -0.08 0.04 0.09 -0.08 0.02 0.08 0.13 -0.01 -0.14 75 8 0.02 0.03 0.02 0.00 0.01 0.01 0.02 0.01 0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 77 1 -0.04 0.04 0.06 -0.05 0.05 0.07 0.07 -0.08 -0.10 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 79 1 -0.03 0.05 0.00 0.00 0.01 0.00 -0.03 0.07 0.00 80 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 81 1 0.03 0.01 -0.04 -0.06 -0.04 0.08 0.19 0.15 -0.23 82 6 0.03 0.11 0.00 0.01 0.04 0.00 0.01 0.05 0.00 83 8 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 84 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 85 1 -0.01 0.02 0.00 0.02 -0.03 0.01 0.00 0.00 0.00 86 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 87 1 0.02 -0.07 0.01 0.01 -0.03 0.01 0.01 -0.03 0.01 88 1 0.01 -0.05 0.05 0.01 -0.02 0.02 0.01 -0.02 0.03 89 1 -0.01 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 178 179 180 A A A Frequencies -- 1337.4666 1351.8633 1353.7466 Red. masses -- 1.7431 1.9758 1.3771 Frc consts -- 1.8371 2.1275 1.4870 IR Inten -- 215.7391 160.5833 36.3728 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.03 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.15 -0.16 0.01 -0.01 0.01 -0.01 0.00 -0.01 7 1 -0.09 -0.10 -0.15 0.01 0.01 0.01 -0.01 -0.01 -0.01 8 1 -0.04 -0.41 -0.03 0.00 0.02 0.00 0.00 -0.01 0.00 9 1 -0.48 0.46 0.26 0.01 -0.03 -0.01 -0.01 0.01 0.00 10 8 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 0.04 -0.12 0.01 0.00 0.01 0.00 0.00 0.00 14 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.10 -0.01 -0.19 0.01 0.00 0.01 0.00 0.00 -0.01 16 6 0.02 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.06 -0.08 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.02 0.02 0.00 0.02 0.01 0.00 0.00 0.00 24 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 25 6 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 26 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 27 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 -0.06 -0.02 -0.07 -0.08 -0.04 0.01 0.01 0.01 29 1 0.03 -0.08 -0.01 0.00 -0.05 -0.01 0.00 0.02 0.01 30 1 0.02 0.02 0.03 0.05 0.02 0.04 -0.02 -0.01 -0.02 31 1 -0.15 -0.09 0.17 -0.03 0.00 0.04 0.01 0.01 -0.02 32 1 -0.01 0.00 0.02 -0.03 0.03 0.05 0.02 -0.01 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.01 0.00 0.00 0.00 0.01 -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 -0.04 -0.05 -0.03 -0.02 -0.02 -0.02 0.01 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 40 8 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.01 0.00 -0.05 0.17 -0.05 0.00 0.00 -0.01 43 6 0.00 0.00 0.00 0.01 -0.02 0.01 -0.05 0.06 -0.04 44 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 -0.01 45 6 0.00 0.00 0.00 0.00 0.03 0.02 0.00 -0.02 0.01 46 6 0.00 0.00 0.00 0.00 -0.06 0.04 0.00 0.03 0.00 47 1 0.01 -0.04 0.01 0.53 -0.44 0.44 0.02 0.02 0.00 48 1 0.00 0.00 0.01 -0.12 0.03 0.05 0.15 -0.09 0.03 49 1 0.00 0.00 0.00 0.07 -0.11 -0.15 0.01 -0.01 0.01 50 1 0.00 0.00 0.00 -0.10 0.09 0.06 -0.02 -0.14 0.01 51 1 0.01 0.00 0.00 0.06 0.20 -0.08 0.49 -0.25 0.08 52 8 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 -0.01 0.00 53 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 54 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 55 1 0.00 0.00 0.00 0.00 -0.02 -0.05 0.01 -0.02 -0.10 56 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.02 0.08 0.00 -0.02 -0.06 58 6 0.00 0.00 0.00 0.03 -0.16 0.08 0.00 -0.01 0.01 59 8 0.00 0.00 0.00 -0.02 0.05 -0.04 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.07 0.11 0.02 0.01 0.01 0.00 63 1 0.00 0.00 0.00 0.03 0.12 -0.07 0.00 0.01 -0.01 64 1 0.00 0.00 0.00 -0.01 0.12 -0.04 0.00 0.01 0.00 65 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 0.01 66 6 0.00 0.00 0.00 0.01 0.00 0.00 0.11 -0.06 -0.03 67 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 -0.01 68 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.03 69 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.01 -0.03 70 1 0.01 0.00 0.00 -0.04 -0.01 0.04 0.13 -0.11 -0.06 71 1 0.01 0.01 -0.01 -0.03 0.02 0.05 -0.11 -0.21 0.16 72 1 0.00 0.02 0.00 -0.03 -0.06 0.01 -0.03 -0.21 -0.03 73 1 0.02 -0.01 0.01 -0.02 0.00 -0.01 0.14 -0.18 0.11 74 1 0.01 0.00 -0.01 -0.05 -0.01 0.03 -0.40 -0.14 0.20 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 77 1 0.01 -0.01 -0.01 -0.02 0.01 0.02 -0.17 0.17 0.21 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 79 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.14 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 81 1 0.01 0.01 -0.01 -0.01 -0.03 0.00 -0.03 -0.03 0.04 82 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 88 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 181 182 183 A A A Frequencies -- 1357.9413 1360.9064 1367.1228 Red. masses -- 1.3607 1.4657 1.3996 Frc consts -- 1.4784 1.5994 1.5413 IR Inten -- 7.4992 4.9112 10.7040 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.02 0.02 0.00 0.00 0.00 0.00 2 6 0.00 0.03 -0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.02 0.07 0.03 0.00 0.06 0.00 0.00 0.00 4 6 -0.10 -0.02 -0.02 -0.07 -0.01 -0.01 0.00 0.00 0.00 5 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 1 0.23 0.11 0.07 0.05 0.06 0.00 0.00 0.00 0.00 7 1 0.66 0.09 0.29 0.39 0.01 0.13 0.00 0.00 0.00 8 1 0.01 -0.19 -0.02 0.01 -0.19 -0.02 0.00 0.00 0.00 9 1 0.10 0.00 -0.07 -0.01 0.21 0.00 0.00 -0.01 0.00 10 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 8 -0.01 -0.01 0.00 0.02 0.00 0.01 0.00 0.00 0.00 12 8 0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 13 1 -0.12 0.07 -0.23 -0.10 0.06 -0.19 0.00 0.00 0.00 14 8 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 0.06 0.01 0.13 0.01 0.00 0.03 0.00 0.00 0.00 16 6 0.00 -0.02 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 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 0.02 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 22 1 -0.01 0.01 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 23 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 24 6 0.01 -0.03 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 25 6 -0.02 0.06 -0.01 0.02 -0.09 0.02 0.00 0.00 0.00 26 6 0.01 -0.04 -0.04 -0.01 0.08 0.08 0.00 0.00 0.00 27 6 0.00 0.03 0.02 -0.01 -0.04 -0.03 0.00 0.00 0.00 28 1 -0.04 -0.03 -0.02 0.11 0.11 0.06 -0.01 -0.02 -0.01 29 1 0.11 -0.20 -0.01 -0.13 0.31 0.03 0.00 0.01 0.00 30 1 0.15 0.14 0.16 -0.25 -0.27 -0.30 0.00 0.01 0.00 31 1 -0.06 -0.13 0.06 0.14 0.22 -0.17 -0.01 0.00 0.01 32 1 -0.06 0.05 0.10 0.10 -0.08 -0.13 -0.01 0.00 0.00 33 8 0.00 0.01 0.00 0.00 -0.01 -0.01 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 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 36 1 -0.10 -0.13 -0.08 0.15 0.20 0.12 0.00 0.00 0.00 37 8 -0.01 0.00 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 38 1 -0.10 0.12 0.02 0.16 -0.20 -0.05 0.00 0.00 0.00 39 6 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 -0.03 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 45 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 46 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 47 1 -0.02 0.02 -0.02 0.04 -0.02 0.04 -0.01 0.00 -0.02 48 1 0.01 0.00 0.00 -0.02 0.01 0.00 0.11 -0.07 0.04 49 1 0.00 0.02 0.02 0.00 -0.03 -0.03 0.03 -0.01 0.00 50 1 0.01 -0.01 0.00 -0.02 0.01 0.01 -0.05 -0.08 0.02 51 1 0.01 -0.02 0.01 -0.01 0.02 -0.01 0.40 -0.15 0.04 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 55 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.10 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.05 58 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.00 63 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 64 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.02 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.03 0.03 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.01 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.07 0.01 69 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 70 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.10 0.15 -0.12 71 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.09 0.01 -0.10 72 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.41 0.07 73 1 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.02 -0.04 74 1 -0.01 -0.01 0.01 0.02 0.01 -0.01 0.41 0.24 -0.09 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 77 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.13 -0.11 -0.14 78 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 79 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 -0.24 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 -0.15 0.26 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 85 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 184 185 186 A A A Frequencies -- 1371.0340 1373.4160 1382.0430 Red. masses -- 2.0106 1.3969 1.6096 Frc consts -- 2.2268 1.5524 1.8113 IR Inten -- 290.9396 108.5641 69.7965 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.02 -0.01 -0.01 -0.05 0.01 0.02 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 3 6 0.02 0.01 0.01 0.01 0.00 0.00 -0.02 0.01 0.01 4 6 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 6 1 -0.05 0.00 -0.03 -0.02 0.00 -0.03 0.05 0.06 -0.02 7 1 -0.02 -0.03 -0.04 -0.04 -0.03 -0.05 0.00 0.06 0.06 8 1 0.00 -0.05 0.00 0.00 -0.04 0.00 0.01 0.12 0.00 9 1 0.08 0.06 -0.05 0.07 0.00 -0.04 -0.19 0.17 0.12 10 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.02 11 8 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.01 -0.03 0.01 0.00 0.01 -0.02 0.01 -0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 15 1 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.03 0.00 0.06 16 6 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 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 -0.01 0.00 20 1 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 21 1 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.03 0.02 22 1 0.01 -0.02 -0.01 0.01 -0.01 -0.01 -0.03 0.03 0.01 23 6 0.07 -0.08 -0.04 -0.07 -0.09 -0.02 0.00 -0.05 0.00 24 6 -0.02 0.02 -0.01 -0.01 -0.01 0.02 0.01 -0.01 0.00 25 6 -0.03 0.02 0.01 -0.02 0.00 -0.01 0.05 0.01 -0.01 26 6 0.07 -0.01 -0.01 0.02 0.00 -0.02 -0.11 0.00 0.01 27 6 -0.06 0.04 0.01 0.00 0.01 0.03 0.06 0.00 -0.03 28 1 -0.58 -0.06 -0.08 0.75 0.41 0.27 -0.05 0.09 0.06 29 1 0.13 -0.20 0.04 0.11 -0.08 0.04 -0.22 0.09 -0.13 30 1 -0.19 0.06 -0.11 0.01 0.03 0.00 0.35 -0.12 0.19 31 1 0.18 0.02 -0.28 0.09 -0.05 -0.09 -0.23 -0.03 0.31 32 1 0.24 -0.15 -0.09 -0.12 0.10 0.14 -0.19 -0.01 -0.23 33 8 0.00 0.00 0.05 0.01 0.02 -0.05 0.00 0.00 0.02 34 8 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 -0.02 35 8 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 36 1 0.05 0.06 0.03 -0.02 -0.03 -0.02 -0.08 -0.11 -0.06 37 8 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 0.02 0.00 38 1 -0.15 0.18 0.02 -0.08 0.10 0.02 0.19 -0.23 -0.03 39 6 -0.08 0.18 0.00 -0.04 0.08 0.01 -0.05 0.11 0.00 40 8 0.07 -0.09 0.01 0.03 -0.04 0.00 0.04 -0.06 0.01 41 8 0.00 -0.03 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 42 6 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.02 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 45 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 0.01 46 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.03 0.02 0.00 47 1 0.11 0.03 0.10 0.07 -0.03 0.06 0.09 0.10 0.09 48 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.03 0.02 -0.06 49 1 -0.02 0.04 0.04 0.00 0.02 0.01 -0.07 -0.10 -0.06 50 1 -0.01 0.03 0.00 0.10 0.00 -0.02 -0.32 -0.09 0.09 51 1 0.03 0.02 -0.01 0.04 0.04 -0.02 -0.02 -0.04 0.01 52 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 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 1 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.01 0.03 58 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 63 1 -0.02 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 64 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 72 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 73 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.03 0.02 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.19 0.31 0.00 -0.07 0.12 0.00 -0.11 0.18 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 187 188 189 A A A Frequencies -- 1382.2468 1388.6046 1391.8387 Red. masses -- 1.2851 1.3228 1.3089 Frc consts -- 1.4466 1.5028 1.4939 IR Inten -- 8.0596 24.3317 2.9999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 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 0.02 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 7 1 0.00 0.03 0.03 0.00 0.01 0.01 0.00 0.00 0.00 8 1 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.00 0.00 9 1 -0.08 0.08 0.05 -0.02 0.06 0.02 -0.01 -0.01 0.00 10 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 16 6 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.02 0.01 0.00 0.01 0.00 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 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 25 6 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 26 6 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 27 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.07 0.01 0.01 -0.02 -0.02 -0.01 0.01 0.01 0.01 29 1 -0.11 0.05 -0.06 -0.03 0.07 -0.01 0.01 -0.03 0.00 30 1 0.13 -0.05 0.07 0.05 0.01 0.04 -0.01 -0.01 -0.01 31 1 -0.08 0.01 0.11 -0.01 0.02 0.02 -0.01 -0.01 0.01 32 1 0.11 -0.03 0.01 0.15 -0.01 0.12 -0.03 0.00 -0.04 33 8 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 34 8 -0.01 0.00 0.03 -0.01 -0.01 0.02 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 -0.02 -0.02 -0.01 -0.01 -0.02 -0.01 0.00 0.01 0.00 37 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.08 -0.10 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 39 6 -0.02 0.03 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 40 8 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.03 0.04 0.00 -0.06 -0.04 -0.05 0.02 0.02 0.00 43 6 0.00 -0.01 0.02 -0.01 0.02 -0.03 -0.01 0.03 -0.01 44 6 0.01 0.04 -0.03 0.01 -0.03 0.07 -0.01 0.02 -0.06 45 6 -0.01 -0.05 -0.04 0.00 -0.02 -0.04 0.00 0.00 0.02 46 6 -0.07 -0.03 0.01 -0.03 0.01 0.02 0.01 -0.01 -0.01 47 1 -0.17 -0.22 -0.17 0.43 0.10 0.36 -0.14 -0.06 -0.13 48 1 0.07 -0.07 0.25 0.07 0.09 -0.41 0.03 -0.12 0.33 49 1 0.13 0.29 0.21 -0.13 0.14 0.17 0.12 -0.02 -0.05 50 1 0.64 0.19 -0.17 0.37 -0.07 -0.08 -0.07 0.01 0.01 51 1 0.13 0.14 -0.05 0.00 -0.14 0.04 0.01 -0.24 0.11 52 8 -0.01 -0.01 0.00 0.02 0.01 -0.01 0.00 0.00 0.02 53 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 54 8 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 55 1 0.00 0.02 0.10 -0.01 0.01 0.07 0.00 -0.01 -0.07 56 8 0.00 0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.00 57 1 0.00 -0.02 -0.04 0.00 -0.06 -0.16 0.00 0.02 0.06 58 6 0.01 -0.02 0.01 -0.01 0.04 -0.01 0.00 -0.02 0.01 59 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 60 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 62 1 0.02 0.02 0.00 -0.03 -0.04 0.00 0.01 0.02 0.00 63 1 0.01 0.02 -0.01 -0.01 -0.03 0.02 0.00 0.01 -0.01 64 1 0.00 0.02 -0.01 0.00 -0.04 0.01 0.00 0.01 0.00 65 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 66 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.01 67 6 0.00 0.00 0.00 0.02 -0.02 -0.02 0.03 -0.06 -0.02 68 6 0.01 0.00 0.00 -0.03 0.01 0.01 -0.09 0.01 0.03 69 6 -0.01 0.00 0.00 0.02 0.00 -0.01 0.05 0.01 -0.01 70 1 0.01 -0.02 0.00 -0.04 0.07 0.01 -0.15 0.18 0.07 71 1 0.01 -0.04 -0.02 -0.04 0.18 0.10 -0.10 0.45 0.21 72 1 -0.01 -0.02 0.02 0.05 -0.02 -0.12 0.14 0.00 -0.30 73 1 0.05 -0.01 0.02 -0.12 0.00 -0.03 -0.24 -0.02 -0.04 74 1 -0.01 -0.02 -0.01 0.09 0.14 0.08 0.15 0.27 0.17 75 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.02 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 -0.01 -0.01 0.02 0.03 -0.04 0.05 0.07 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 79 1 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 81 1 -0.02 -0.01 0.02 0.06 0.03 -0.08 0.16 0.10 -0.21 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.04 0.06 0.00 0.02 -0.03 0.00 -0.01 0.02 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 190 191 192 A A A Frequencies -- 1395.2710 1397.1125 1402.1165 Red. masses -- 1.4835 1.4099 1.3788 Frc consts -- 1.7016 1.6215 1.5971 IR Inten -- 6.8203 56.1183 38.0890 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.02 -0.04 -0.06 0.02 0.02 0.00 0.00 0.00 2 6 -0.06 0.04 0.02 -0.03 -0.11 0.02 0.00 0.00 0.00 3 6 0.04 -0.03 -0.01 0.05 0.03 0.04 0.00 0.00 0.00 4 6 -0.03 0.04 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 -0.02 0.02 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 6 1 -0.11 -0.07 -0.07 -0.16 0.08 -0.19 0.00 0.00 0.00 7 1 0.06 -0.15 -0.15 -0.04 -0.01 -0.03 0.00 0.00 0.00 8 1 -0.01 -0.30 -0.01 0.02 0.14 0.01 0.00 0.00 0.00 9 1 0.42 -0.32 -0.25 0.14 0.68 -0.05 0.00 0.00 0.00 10 8 -0.03 0.01 0.04 0.02 0.00 -0.03 0.00 0.00 0.00 11 8 0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 12 8 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.05 -0.02 0.09 -0.02 0.00 -0.01 0.00 0.00 0.00 14 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.07 0.00 -0.15 -0.01 0.00 -0.03 0.00 0.00 0.00 16 6 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.00 21 1 0.00 -0.03 -0.02 0.00 0.02 0.01 0.00 0.00 0.00 22 1 0.03 -0.04 -0.02 -0.02 0.03 0.01 0.00 0.00 0.00 23 6 0.01 0.00 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 24 6 0.03 -0.01 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 25 6 0.04 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 26 6 -0.09 0.01 -0.01 -0.02 -0.02 -0.04 0.00 0.00 0.00 27 6 -0.01 -0.03 0.02 -0.04 -0.03 0.05 0.00 0.00 0.00 28 1 -0.08 -0.05 -0.03 0.03 -0.08 -0.05 0.00 0.00 0.00 29 1 -0.16 0.17 -0.08 -0.02 0.04 -0.01 0.00 0.00 0.00 30 1 0.32 0.00 0.21 0.16 0.19 0.20 0.00 0.00 0.00 31 1 0.14 0.27 -0.11 0.27 0.26 -0.27 0.00 0.00 0.00 32 1 -0.13 0.06 -0.03 -0.08 0.08 0.10 -0.01 0.00 0.00 33 8 0.00 0.00 0.01 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 0.01 0.00 0.00 0.01 0.00 0.00 0.00 36 1 -0.08 -0.10 -0.06 -0.06 -0.07 -0.04 0.00 0.00 0.00 37 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.13 -0.15 -0.03 -0.04 0.06 0.02 0.00 0.00 0.00 39 6 -0.01 0.02 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 40 8 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 45 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 -0.01 -0.01 -0.06 -0.01 -0.05 -0.03 -0.02 -0.03 48 1 0.02 0.00 -0.01 0.01 0.00 0.01 0.00 0.03 -0.09 49 1 0.01 0.05 0.04 0.02 -0.01 -0.02 -0.02 -0.02 -0.01 50 1 0.00 0.02 0.00 -0.05 0.01 0.01 0.01 0.01 -0.01 51 1 0.00 -0.02 0.01 -0.02 -0.02 0.01 0.02 0.06 -0.03 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.02 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 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 58 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.11 0.02 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.02 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.02 69 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.01 70 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.39 0.82 0.12 71 1 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.11 -0.05 72 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.11 73 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.07 -0.02 0.06 74 1 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.07 -0.07 0.03 75 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.03 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 77 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.07 0.08 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 79 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 0.11 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.03 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 85 1 -0.01 0.02 0.00 0.02 -0.03 0.00 0.00 0.01 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.08 0.01 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 0.08 89 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.08 0.02 193 194 195 A A A Frequencies -- 1404.3921 1406.8568 1408.2552 Red. masses -- 1.3351 1.3058 1.3269 Frc consts -- 1.5515 1.5227 1.5505 IR Inten -- 14.7810 15.9169 7.9888 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 7 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.03 0.01 -0.02 -0.01 0.01 0.01 0.01 0.02 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 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 -0.01 0.01 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 25 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 26 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.06 0.01 0.01 29 1 -0.02 -0.02 -0.02 0.02 0.00 0.01 0.00 -0.06 -0.02 30 1 0.04 0.01 0.03 -0.03 0.00 -0.02 0.01 0.01 0.02 31 1 0.02 0.02 -0.02 0.00 -0.01 0.00 0.02 0.01 -0.01 32 1 0.05 -0.02 0.00 -0.08 0.03 -0.01 0.08 -0.06 -0.04 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.01 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 39 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 -0.06 0.01 0.00 0.03 0.01 -0.05 -0.06 -0.01 43 6 0.01 -0.04 0.05 0.00 -0.01 -0.01 0.01 0.01 0.03 44 6 0.00 0.01 -0.02 0.01 0.00 0.02 0.04 0.02 -0.07 45 6 0.03 0.05 0.05 -0.01 -0.03 -0.04 -0.01 -0.04 -0.02 46 6 -0.05 0.04 -0.02 0.04 -0.03 0.01 0.05 -0.01 0.02 47 1 0.09 0.17 0.08 -0.09 -0.09 -0.06 0.30 0.24 0.28 48 1 -0.15 0.01 0.18 0.04 0.04 -0.16 -0.06 -0.12 0.51 49 1 -0.06 -0.36 -0.31 0.02 0.27 0.23 0.12 0.34 0.28 50 1 0.26 -0.17 -0.09 -0.24 0.16 0.08 -0.23 0.06 0.09 51 1 0.23 0.43 -0.15 -0.13 -0.02 0.00 0.17 0.08 0.00 52 8 -0.01 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.03 53 8 -0.01 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 54 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 55 1 0.00 0.00 -0.01 0.00 0.01 0.07 -0.01 0.04 0.20 56 8 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 0.01 -0.02 57 1 0.00 0.03 0.10 0.00 0.00 -0.01 0.00 0.08 0.24 58 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.04 -0.02 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 62 1 -0.02 -0.03 0.00 0.01 0.02 0.00 -0.04 -0.06 -0.01 63 1 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.04 0.03 64 1 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 -0.05 0.01 65 6 0.00 0.02 0.01 0.00 0.02 0.01 0.01 -0.01 0.00 66 6 -0.01 -0.05 0.00 -0.01 -0.09 0.00 0.00 0.01 0.00 67 6 0.02 0.02 -0.01 0.03 0.07 -0.01 0.00 0.01 0.00 68 6 -0.01 -0.01 0.02 0.00 -0.04 0.00 0.01 -0.01 -0.01 69 6 -0.02 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.01 70 1 0.00 -0.01 0.02 0.02 -0.03 0.01 -0.04 0.06 0.02 71 1 -0.02 -0.09 0.07 -0.02 -0.37 0.09 0.00 -0.05 -0.01 72 1 0.04 0.01 -0.05 0.00 0.10 0.05 -0.01 0.03 0.04 73 1 0.17 -0.09 0.09 0.18 -0.05 0.06 -0.02 0.03 -0.01 74 1 0.20 0.31 0.19 0.31 0.48 0.32 -0.04 -0.07 -0.03 75 8 -0.01 0.00 -0.02 -0.02 0.00 -0.03 0.00 0.00 0.00 76 8 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 77 1 -0.05 0.07 0.10 -0.08 0.12 0.15 0.01 -0.01 -0.01 78 8 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 79 1 0.02 -0.06 0.00 0.04 -0.11 -0.01 0.01 -0.02 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 0.01 -0.02 0.02 0.01 -0.02 -0.01 -0.01 0.01 82 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.01 -0.01 0.00 0.00 -0.01 0.00 0.03 -0.06 0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 88 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 89 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 196 197 198 A A A Frequencies -- 1412.7934 1413.8417 1423.9862 Red. masses -- 1.2878 1.2840 1.5224 Frc consts -- 1.5144 1.5122 1.8188 IR Inten -- 5.2877 10.1536 15.7544 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 -0.02 0.00 -0.03 0.01 0.00 0.01 7 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 -0.01 0.01 0.00 0.04 0.01 -0.02 -0.02 -0.01 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.01 -0.01 0.02 0.00 0.00 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 24 6 0.02 -0.02 -0.01 -0.07 0.06 0.06 -0.01 0.00 -0.01 25 6 -0.02 -0.01 0.01 0.04 0.05 -0.03 0.00 0.00 0.00 26 6 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 28 1 -0.04 -0.02 -0.01 0.18 0.06 0.04 0.00 0.00 0.00 29 1 0.00 0.03 0.03 0.04 -0.20 -0.09 0.00 0.04 0.01 30 1 -0.06 -0.01 -0.04 0.15 0.03 0.12 0.01 0.00 0.01 31 1 -0.01 -0.01 0.01 0.05 0.00 -0.04 0.00 0.01 0.00 32 1 -0.21 0.12 0.04 0.57 -0.49 -0.42 0.06 0.01 0.08 33 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 34 8 0.00 0.01 -0.01 -0.01 -0.01 -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 0.02 0.03 0.02 -0.05 -0.06 -0.04 -0.01 -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 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 42 6 0.02 0.00 0.03 0.01 0.02 0.01 -0.01 0.00 -0.01 43 6 -0.01 -0.06 0.02 0.00 -0.01 0.00 0.01 0.02 0.00 44 6 0.02 0.00 0.04 -0.01 -0.01 0.02 -0.01 0.00 -0.02 45 6 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.03 -0.02 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 47 1 -0.09 0.00 -0.05 -0.08 -0.04 -0.07 0.05 0.02 0.04 48 1 -0.02 0.11 -0.25 0.00 0.05 -0.16 0.02 -0.04 0.10 49 1 -0.02 0.18 0.17 -0.03 0.01 0.02 0.02 -0.02 -0.02 50 1 -0.21 0.14 0.06 -0.10 0.06 0.02 0.03 -0.04 -0.01 51 1 0.25 0.42 -0.18 0.00 0.07 -0.04 -0.11 -0.11 0.05 52 8 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 53 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.01 0.06 0.00 -0.01 -0.05 0.00 0.00 0.00 56 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 58 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 63 1 0.00 -0.02 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 64 1 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 65 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.04 0.01 66 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 -0.06 -0.04 67 6 -0.01 -0.07 0.01 0.00 -0.02 0.01 -0.08 -0.04 0.14 68 6 -0.02 0.04 0.05 0.00 0.01 0.01 0.05 0.01 -0.04 69 6 -0.03 0.02 -0.02 -0.01 0.00 -0.01 -0.01 -0.03 0.02 70 1 0.04 -0.02 -0.02 0.02 -0.01 -0.01 0.05 -0.10 0.00 71 1 0.01 0.42 -0.03 0.01 0.10 -0.01 0.23 0.25 -0.44 72 1 0.10 -0.20 -0.22 0.02 -0.06 -0.05 -0.04 -0.03 0.08 73 1 0.21 -0.20 0.16 0.06 -0.05 0.04 0.04 0.17 -0.10 74 1 -0.02 -0.03 -0.03 0.01 0.01 0.01 0.18 0.23 0.12 75 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 77 1 -0.02 0.00 0.00 -0.01 0.01 0.01 -0.18 0.15 0.20 78 8 0.02 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.03 79 1 -0.05 0.14 0.01 -0.01 0.04 0.00 -0.20 0.49 0.01 80 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 81 1 -0.02 0.00 0.03 -0.01 0.00 0.01 -0.12 -0.07 0.15 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.03 -0.06 0.01 0.00 0.01 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 199 200 201 A A A Frequencies -- 1428.9371 1433.5821 1436.8588 Red. masses -- 1.2286 1.2521 1.2666 Frc consts -- 1.4780 1.5161 1.5406 IR Inten -- 56.8008 33.9321 23.6167 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 0.01 -0.01 0.00 2 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.02 0.01 0.00 3 6 -0.03 0.02 -0.02 0.00 0.00 0.00 -0.05 0.07 -0.04 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.11 -0.04 0.18 -0.01 0.01 -0.02 0.28 -0.10 0.47 7 1 -0.06 0.03 0.03 0.01 0.00 0.00 -0.14 0.01 -0.02 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.17 -0.11 0.10 0.01 0.01 -0.01 -0.20 -0.10 0.13 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 8 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.01 12 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 13 1 -0.06 0.04 -0.12 0.01 0.00 0.01 -0.17 0.10 -0.34 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 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 0.01 -0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 23 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 24 6 -0.05 0.01 -0.06 0.00 0.00 0.00 0.02 -0.01 0.02 25 6 0.02 -0.02 -0.02 0.00 0.00 0.00 0.01 0.01 0.02 26 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.02 0.03 -0.02 27 6 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.04 -0.03 0.03 28 1 0.02 -0.02 0.00 0.00 0.00 0.00 0.02 -0.03 -0.03 29 1 0.05 0.42 0.08 0.02 0.02 0.01 -0.08 -0.20 -0.07 30 1 0.10 0.05 0.08 -0.01 0.00 0.00 0.21 -0.07 0.04 31 1 0.08 0.13 -0.07 -0.01 -0.02 0.01 0.24 0.26 -0.24 32 1 0.44 0.04 0.53 -0.02 -0.01 -0.03 -0.20 0.01 -0.19 33 8 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 34 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.00 35 8 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 36 1 -0.16 -0.17 -0.09 -0.01 -0.01 -0.01 0.06 0.06 0.03 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 38 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 0.10 0.02 39 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 40 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.01 0.01 0.00 0.02 0.00 0.00 0.00 43 6 0.01 -0.01 0.01 -0.05 -0.03 0.01 -0.01 0.01 -0.01 44 6 -0.02 0.01 -0.01 -0.04 0.02 0.02 0.02 -0.01 0.01 45 6 -0.01 0.00 0.01 -0.02 -0.02 0.00 0.01 0.00 -0.01 46 6 0.03 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 47 1 -0.04 0.03 -0.03 -0.04 -0.01 -0.03 -0.01 -0.01 -0.01 48 1 0.05 -0.02 0.01 0.14 0.01 -0.17 -0.06 0.03 -0.02 49 1 0.08 0.00 -0.03 0.11 0.07 0.03 -0.06 -0.01 0.01 50 1 -0.18 0.03 0.04 -0.09 0.02 0.03 0.05 0.01 -0.01 51 1 -0.04 0.07 -0.02 0.49 0.29 -0.13 0.08 -0.02 0.00 52 8 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 53 8 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 0.00 0.01 54 8 0.01 0.00 0.01 0.02 0.00 0.01 -0.01 0.00 -0.01 55 1 0.01 -0.02 -0.11 0.02 -0.04 -0.27 0.00 0.02 0.08 56 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 -0.04 -0.11 0.00 0.01 0.02 58 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 67 6 0.01 0.00 -0.01 -0.01 0.02 0.02 0.00 0.00 0.00 68 6 0.00 0.00 0.01 -0.01 -0.03 -0.04 0.00 0.00 0.00 69 6 0.00 0.01 0.00 0.07 -0.04 0.03 0.01 0.00 0.00 70 1 0.00 0.01 0.00 -0.05 -0.03 0.03 0.00 0.00 0.00 71 1 -0.02 -0.01 0.04 0.02 -0.09 -0.04 0.00 -0.01 -0.01 72 1 0.01 -0.01 -0.02 0.01 0.27 0.07 0.00 0.03 0.01 73 1 0.04 -0.04 0.03 -0.44 0.31 -0.27 -0.05 0.04 -0.03 74 1 -0.01 -0.02 -0.01 0.00 0.04 0.04 0.00 0.01 0.01 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.02 -0.04 0.00 -0.02 0.04 0.00 0.00 0.01 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 81 1 0.01 0.01 -0.01 0.06 0.04 -0.07 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.03 0.06 -0.01 0.00 -0.01 0.00 0.02 -0.03 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 202 203 204 A A A Frequencies -- 1441.4383 1442.8259 1447.0410 Red. masses -- 1.3427 1.3876 1.4138 Frc consts -- 1.6437 1.7020 1.7442 IR Inten -- 15.4959 36.9105 16.9865 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 -0.04 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.02 0.03 3 6 0.00 0.00 0.00 0.01 -0.02 0.01 -0.02 0.01 -0.02 4 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.05 0.12 0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.02 6 1 0.02 0.00 0.02 -0.09 0.01 -0.12 0.37 0.04 0.27 7 1 -0.01 0.00 -0.01 0.03 0.03 0.04 0.04 -0.29 -0.34 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.05 0.00 9 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.18 0.08 -0.09 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 12 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 13 1 -0.01 0.01 -0.02 0.05 -0.03 0.09 -0.10 0.06 -0.20 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.02 15 1 0.00 0.00 0.00 0.02 0.00 0.04 -0.20 -0.02 -0.36 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 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 -0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 0.02 23 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 24 6 0.01 0.02 0.02 -0.03 -0.01 -0.04 -0.01 0.00 -0.01 25 6 -0.03 -0.02 -0.08 0.03 0.01 0.05 0.00 0.01 0.01 26 6 0.03 -0.02 0.01 -0.02 0.01 0.00 0.00 -0.05 0.02 27 6 0.00 0.01 0.01 0.01 -0.01 -0.01 0.02 0.02 -0.01 28 1 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.01 0.01 0.01 29 1 0.30 0.50 0.20 -0.21 -0.26 -0.12 -0.05 -0.07 -0.03 30 1 -0.11 0.13 0.02 0.05 -0.06 0.00 -0.25 0.21 0.06 31 1 0.01 -0.07 -0.02 -0.03 0.04 0.04 -0.12 -0.14 0.13 32 1 -0.08 -0.07 -0.28 0.24 0.06 0.41 0.10 0.00 0.11 33 8 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 34 8 0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 -0.01 36 1 -0.24 -0.26 -0.14 0.14 0.16 0.09 0.04 0.05 0.03 37 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 38 1 0.02 -0.03 -0.01 0.01 -0.01 0.00 0.17 -0.22 -0.06 39 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.01 0.01 0.03 0.02 0.02 0.00 0.00 0.00 43 6 -0.04 0.02 -0.02 -0.05 0.02 -0.03 0.00 0.00 0.00 44 6 0.09 -0.04 0.01 0.10 -0.05 0.02 0.00 0.00 0.00 45 6 0.01 0.02 -0.01 0.03 0.03 -0.01 0.00 0.00 0.00 46 6 -0.02 -0.01 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 47 1 -0.05 -0.03 -0.05 -0.14 -0.02 -0.12 -0.02 0.00 -0.01 48 1 -0.26 0.09 0.01 -0.32 0.12 -0.06 -0.02 0.01 -0.01 49 1 -0.15 -0.06 -0.01 -0.25 -0.08 0.01 -0.02 -0.01 0.00 50 1 0.05 0.06 -0.02 -0.09 0.08 0.00 -0.02 0.01 0.00 51 1 0.20 -0.08 0.02 0.25 -0.09 0.01 0.01 0.00 0.00 52 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 53 8 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 54 8 -0.03 0.00 -0.02 -0.03 0.00 -0.02 0.00 0.00 0.00 55 1 -0.02 0.07 0.34 -0.02 0.07 0.33 0.00 0.00 0.01 56 8 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 57 1 0.00 0.03 0.12 -0.01 0.08 0.20 0.00 0.01 0.02 58 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 62 1 0.01 0.01 0.00 0.02 0.03 0.00 0.00 0.00 0.00 63 1 0.01 0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 0.00 64 1 0.00 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 68 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 69 6 0.01 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 70 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 71 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 72 1 0.00 0.04 0.01 0.00 0.06 0.01 0.00 0.00 0.00 73 1 -0.09 0.06 -0.05 -0.13 0.08 -0.07 -0.01 0.00 0.00 74 1 0.00 0.01 0.01 -0.01 0.02 0.02 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.01 0.01 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 88 1 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 89 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 205 206 207 A A A Frequencies -- 1456.2149 1467.7844 1481.4572 Red. masses -- 1.2897 1.6240 1.1824 Frc consts -- 1.6114 2.0614 1.5289 IR Inten -- 81.1462 1.8478 46.8267 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.06 -0.01 -0.02 0.00 0.00 0.00 2 6 0.01 0.01 -0.01 -0.10 -0.08 0.07 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.03 0.10 -0.03 0.00 0.00 0.00 4 6 0.03 -0.07 -0.03 0.04 -0.07 -0.02 0.00 0.00 0.00 5 6 -0.02 0.02 0.01 -0.03 0.02 0.01 0.00 0.00 0.00 6 1 -0.11 -0.06 0.03 -0.10 -0.18 0.30 0.00 0.00 0.00 7 1 -0.08 0.15 0.17 -0.21 0.16 0.15 0.00 0.00 0.00 8 1 -0.03 -0.07 -0.01 -0.03 -0.09 0.00 0.00 0.00 0.00 9 1 -0.06 -0.05 0.04 0.48 0.22 -0.25 0.00 0.00 0.00 10 8 -0.02 0.00 0.01 -0.01 0.02 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 -0.03 0.01 0.00 0.00 0.00 13 1 -0.02 0.01 -0.04 -0.15 0.08 -0.27 0.00 0.00 0.00 14 8 -0.01 0.02 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 15 1 0.10 0.01 0.19 0.09 0.01 0.18 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.01 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 20 1 -0.02 0.03 -0.01 0.01 -0.09 0.01 0.00 0.00 0.00 21 1 -0.01 0.03 0.02 0.00 -0.08 -0.04 0.00 0.00 0.00 22 1 -0.02 0.02 0.01 0.07 -0.08 -0.04 0.00 0.00 0.00 23 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 25 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 -0.08 0.01 0.00 0.01 0.01 0.00 0.00 0.00 27 6 -0.02 0.00 0.03 0.04 0.02 -0.03 0.00 0.00 0.00 28 1 0.05 -0.02 -0.01 -0.03 0.02 0.02 0.00 0.00 0.00 29 1 -0.06 -0.13 -0.04 0.01 0.04 0.01 0.00 0.00 0.00 30 1 -0.40 0.51 0.22 0.02 -0.15 -0.09 0.00 0.00 0.00 31 1 0.10 0.05 -0.10 -0.23 -0.22 0.24 0.00 0.00 0.00 32 1 -0.05 0.01 -0.01 0.09 -0.01 0.05 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.05 0.05 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 37 8 0.01 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.34 -0.43 -0.12 -0.04 0.04 0.01 0.00 0.00 0.00 39 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 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 -0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 44 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 48 1 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 49 1 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 50 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 51 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.10 0.01 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.09 -0.04 64 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.12 -0.02 65 6 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 0.01 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 0.07 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.02 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 -0.02 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.47 0.38 -0.37 73 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.02 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 -0.04 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.02 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.05 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 -0.25 0.45 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 208 209 210 A A A Frequencies -- 1488.3592 1491.7046 1492.3448 Red. masses -- 1.5413 1.2115 1.2267 Frc consts -- 2.0117 1.5883 1.6096 IR Inten -- 35.0157 11.5086 19.7939 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 -0.03 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.09 -0.02 20 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.52 -0.01 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.06 0.48 0.11 22 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.42 0.47 0.23 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.03 0.06 0.03 0.00 0.00 0.00 0.00 0.01 0.00 30 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.03 -0.04 -0.02 31 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.02 32 1 -0.05 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.02 0.00 0.00 0.00 0.00 -0.04 0.05 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.10 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.17 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.11 -0.04 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.29 0.04 0.24 0.00 0.00 -0.01 0.00 0.00 0.00 50 1 0.08 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.02 -0.05 -0.29 0.00 0.01 0.01 0.00 0.00 0.00 56 8 -0.06 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.02 0.25 0.75 0.00 0.00 -0.01 0.00 0.00 0.01 58 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 62 1 0.08 0.12 0.02 -0.02 -0.03 -0.01 0.00 0.01 0.00 63 1 0.01 0.09 -0.06 0.00 -0.03 0.02 0.00 0.01 0.00 64 1 -0.01 0.11 -0.04 0.00 -0.03 0.01 0.00 0.01 0.00 65 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.01 -0.01 0.00 0.01 -0.07 0.01 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 72 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.02 -0.02 -0.02 -0.07 0.07 0.08 0.01 -0.01 -0.01 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 77 1 -0.02 0.02 0.02 0.08 -0.07 -0.08 -0.01 0.01 0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 -0.06 0.02 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.09 -0.03 0.00 0.00 0.00 87 1 0.01 -0.02 0.01 0.09 -0.53 0.02 0.00 0.00 0.00 88 1 0.01 -0.02 0.02 0.00 -0.41 0.50 0.00 0.00 0.00 89 1 0.00 -0.03 0.00 -0.07 -0.47 0.07 0.00 0.00 0.00 211 212 213 A A A Frequencies -- 1493.2201 1493.3355 1512.5491 Red. masses -- 1.2464 1.2733 1.0484 Frc consts -- 1.6374 1.6730 1.4132 IR Inten -- 104.0767 21.6993 5.6064 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 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 21 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.01 -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 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.01 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 44 6 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 -0.01 -0.01 0.02 0.03 0.03 0.00 0.00 0.00 48 1 -0.01 0.01 -0.01 -0.01 0.00 0.03 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.06 0.01 -0.03 0.00 0.00 0.00 50 1 -0.01 0.01 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 51 1 0.03 0.00 0.00 0.02 0.03 -0.01 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.01 0.02 0.00 0.01 0.05 0.00 -0.01 -0.01 56 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 57 1 0.00 -0.01 -0.02 0.00 -0.04 -0.14 0.00 0.00 0.00 58 6 0.00 -0.01 0.00 0.01 0.08 -0.02 0.00 0.00 0.00 59 8 0.00 0.01 0.00 0.00 -0.05 0.03 0.00 0.00 0.00 60 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 61 6 0.00 0.01 0.00 -0.02 -0.09 0.02 0.00 0.00 0.00 62 1 -0.06 -0.07 0.00 0.33 0.52 0.10 0.01 -0.01 -0.01 63 1 -0.02 -0.05 0.03 0.09 0.42 -0.25 0.01 -0.01 0.01 64 1 0.01 -0.08 0.03 -0.04 0.48 -0.14 0.00 0.01 -0.01 65 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.04 -0.03 0.10 -0.01 0.00 0.01 0.00 0.00 0.00 67 6 0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 68 6 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.02 -0.05 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 71 1 -0.02 -0.01 0.08 0.00 0.02 0.01 0.00 0.00 0.00 72 1 -0.01 -0.01 -0.01 -0.09 -0.07 0.07 0.00 0.00 0.00 73 1 -0.03 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 74 1 0.35 -0.36 -0.41 0.05 -0.04 -0.05 0.00 0.00 0.00 75 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.01 0.02 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 77 1 -0.42 0.35 0.43 -0.05 0.04 0.05 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 81 1 0.03 0.01 -0.04 0.09 0.06 -0.10 0.00 0.00 0.00 82 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 83 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 86 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.06 -0.01 -0.01 87 1 0.01 -0.10 0.00 0.01 -0.04 0.00 -0.04 -0.41 -0.13 88 1 0.00 -0.08 0.09 0.00 -0.03 0.04 -0.73 0.03 0.02 89 1 -0.01 -0.09 0.01 -0.01 -0.04 0.00 -0.08 0.46 0.23 214 215 216 A A A Frequencies -- 1512.7438 1512.9124 1519.0089 Red. masses -- 1.0479 1.0480 1.0471 Frc consts -- 1.4128 1.4134 1.4235 IR Inten -- 7.0927 6.7924 7.2423 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 -0.01 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 -0.02 0.01 -0.05 0.00 0.00 0.00 20 1 0.01 0.01 0.00 0.27 0.39 0.04 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 -0.19 -0.43 0.07 0.00 0.00 0.00 22 1 0.01 0.00 0.02 0.26 -0.09 0.68 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 59 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 61 6 -0.04 0.02 0.03 0.00 0.00 0.00 -0.04 -0.02 -0.04 62 1 0.50 -0.25 -0.47 -0.01 0.01 0.01 -0.19 -0.22 -0.02 63 1 0.24 -0.34 0.28 -0.01 0.01 -0.01 0.65 0.12 0.04 64 1 -0.09 0.32 -0.32 0.00 -0.01 0.01 0.10 0.32 0.60 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 88 1 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 89 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 217 218 219 A A A Frequencies -- 1522.0135 1522.6915 1719.2044 Red. masses -- 1.0491 1.0474 8.4464 Frc consts -- 1.4319 1.4309 14.7088 IR Inten -- 6.8024 6.7622 64.9593 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 0.26 0.53 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.07 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 -0.53 -0.02 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.07 0.01 0.03 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.16 0.07 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 0.44 0.14 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.06 -0.02 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.04 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 -0.08 -0.03 17 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 19 6 -0.05 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.63 -0.17 0.18 0.00 0.00 0.00 0.01 0.00 0.01 21 1 0.36 -0.05 -0.58 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 -0.17 0.17 0.06 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 86 6 0.00 0.00 0.00 0.01 0.00 0.05 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.46 0.00 -0.51 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.03 -0.17 0.22 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.34 0.09 -0.56 0.00 0.00 0.00 220 221 222 A A A Frequencies -- 1804.6853 1818.3044 1827.5481 Red. masses -- 11.2619 11.7446 11.2755 Frc consts -- 21.6104 22.8783 22.1882 IR Inten -- 391.6054 182.1177 177.6077 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 -0.02 0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.03 0.04 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 0.03 -0.04 -0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.05 -0.06 -0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.74 -0.05 -0.28 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.06 -0.02 0.02 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 -0.46 0.03 0.17 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.03 0.15 -0.03 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.06 0.14 0.03 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.14 0.17 0.07 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 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 39 6 0.05 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 -0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.05 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 45 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.05 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 49 1 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 52 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 0.03 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.53 0.28 0.48 -0.01 0.00 -0.01 0.00 0.00 0.00 59 8 -0.04 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 60 8 -0.34 -0.17 -0.31 0.01 0.00 0.01 0.00 0.00 0.00 61 6 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.12 -0.21 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 -0.12 0.11 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.05 -0.14 0.07 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.05 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.19 -0.11 71 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 72 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 74 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.08 -0.02 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.05 -0.01 0.77 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 84 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.49 85 1 -0.05 0.17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.14 0.03 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.15 -0.16 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.15 0.02 223 224 225 A A A Frequencies -- 1851.2415 2988.4921 3017.3982 Red. masses -- 10.7731 1.0844 1.0833 Frc consts -- 21.7529 5.7061 5.8109 IR Inten -- 222.4299 56.5350 39.8162 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.02 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 -0.01 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.01 0.02 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 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 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.04 -0.06 27 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.04 0.06 0.04 0.00 0.00 0.00 0.00 0.02 -0.04 29 1 0.00 0.01 0.00 0.00 0.00 0.00 0.04 0.01 -0.06 30 1 0.00 -0.01 -0.01 0.01 0.01 -0.01 -0.42 -0.52 0.73 31 1 -0.01 0.01 0.04 0.00 0.00 0.00 -0.03 0.01 -0.02 32 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 39 6 0.66 0.24 0.28 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.06 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 41 8 -0.40 -0.17 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.03 0.06 -0.06 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.03 0.10 0.03 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.31 -0.64 0.69 0.00 -0.01 0.01 50 1 0.00 -0.01 0.00 -0.01 0.00 -0.04 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 58 6 -0.05 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.03 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.23 0.36 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 226 227 228 A A A Frequencies -- 3024.7554 3031.9941 3032.7578 Red. masses -- 1.0843 1.0855 1.0839 Frc consts -- 5.8451 5.8795 5.8736 IR Inten -- 33.7490 39.6273 45.9391 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 -0.02 -0.06 0.06 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 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.18 0.70 -0.68 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.02 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 0.01 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 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.03 -0.07 -0.02 -0.01 -0.02 0.00 45 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 48 1 0.00 0.00 0.00 0.31 0.87 0.27 0.07 0.21 0.07 49 1 0.00 0.00 0.00 -0.04 0.07 -0.07 -0.01 0.02 -0.02 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 -0.03 -0.07 0.00 -0.01 -0.03 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.07 0.00 -0.04 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 -0.21 0.00 -0.11 0.84 0.00 0.45 72 1 0.00 0.00 0.00 0.02 -0.01 0.02 -0.11 0.04 -0.07 73 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 74 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.04 0.05 -0.06 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 229 230 231 A A A Frequencies -- 3052.1740 3063.8514 3066.3260 Red. masses -- 1.0819 1.0859 1.0872 Frc consts -- 5.9382 6.0059 6.0227 IR Inten -- 10.0091 11.8500 15.1852 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 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 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 0.04 0.00 0.08 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.03 -0.07 0.03 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 0.15 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 32 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.41 0.80 -0.38 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.05 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.64 0.00 0.76 0.00 0.00 0.01 -0.01 0.00 0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 51 1 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.01 -0.04 -0.07 0.00 0.00 0.00 70 1 0.00 0.00 0.00 -0.11 -0.04 -0.14 0.00 0.00 0.00 71 1 0.02 0.00 0.01 -0.04 0.00 -0.02 0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.16 0.05 -0.11 0.00 0.00 0.00 73 1 0.00 0.00 -0.01 -0.13 0.50 0.80 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 232 233 234 A A A Frequencies -- 3067.8528 3077.0394 3077.3142 Red. masses -- 1.0857 1.0319 1.0834 Frc consts -- 6.0203 5.7565 6.0448 IR Inten -- 9.1919 28.3141 28.3305 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 -0.04 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.48 -0.02 0.86 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 -0.01 24 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.06 29 1 0.01 0.01 -0.03 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 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 32 1 -0.04 -0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 68 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.06 0.02 -0.04 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 70 1 0.00 0.00 0.00 0.04 0.01 0.05 -0.09 -0.03 -0.11 71 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.11 0.00 0.06 72 1 0.00 0.00 0.00 -0.13 0.04 -0.09 0.74 -0.23 0.52 73 1 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.10 0.15 74 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.02 -0.03 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.01 -0.03 0.03 0.00 -0.01 0.01 87 1 0.00 0.00 0.00 0.44 0.03 -0.36 0.08 0.01 -0.07 88 1 0.00 0.00 0.00 0.03 0.32 0.30 0.00 0.06 0.06 89 1 0.00 0.00 0.00 -0.59 0.01 -0.32 -0.11 0.00 -0.06 235 236 237 A A A Frequencies -- 3077.6545 3080.8443 3087.2735 Red. masses -- 1.0850 1.0297 1.0290 Frc consts -- 6.0550 5.7582 5.7786 IR Inten -- 5.5077 28.6597 20.9531 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 -0.01 0.00 -0.01 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 0.03 -0.03 -0.02 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.15 -0.01 0.63 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.50 0.12 -0.35 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.32 0.29 -0.08 0.00 0.00 0.00 23 6 0.01 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.06 -0.41 0.88 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.15 0.02 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.02 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 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 0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.01 62 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 0.18 -0.35 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.31 0.54 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.61 -0.02 -0.12 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.05 0.02 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.01 73 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 238 239 240 A A A Frequencies -- 3096.7601 3104.8396 3104.9535 Red. masses -- 1.0859 1.0876 1.0867 Frc consts -- 6.1355 6.1771 6.1728 IR Inten -- 22.4907 13.4552 11.7821 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 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.03 -0.06 -0.04 0.00 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.40 0.74 0.51 0.05 -0.09 -0.06 7 1 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.04 0.00 0.08 0.01 0.00 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 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 0.01 -0.02 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 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.06 0.01 -0.05 28 1 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.08 0.18 29 1 0.00 0.00 0.00 0.02 0.01 -0.05 0.06 0.02 -0.11 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 31 1 0.00 0.00 0.00 0.08 -0.01 0.07 0.73 -0.11 0.61 32 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.05 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.58 0.20 0.74 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.09 -0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.00 73 1 -0.03 0.11 0.17 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 241 242 243 A A A Frequencies -- 3107.4452 3109.7908 3117.8948 Red. masses -- 1.0868 1.0871 1.0878 Frc consts -- 6.1829 6.1943 6.2302 IR Inten -- 28.1936 19.0096 24.9987 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 -0.02 0.03 0.02 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 0.01 0.00 0.02 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 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.04 0.01 -0.07 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 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.43 -0.18 0.85 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.03 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.09 -0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.07 -0.14 0.07 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 -0.03 -0.08 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.02 0.08 0.02 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.01 0.38 0.92 0.00 0.01 0.03 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.05 -0.06 67 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 71 1 0.00 0.00 0.00 0.01 0.00 0.00 0.09 0.00 0.04 72 1 0.00 0.00 0.00 0.01 0.00 0.01 0.02 -0.01 0.01 73 1 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.01 74 1 0.00 0.00 0.00 -0.02 0.02 -0.02 0.41 -0.59 0.68 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 244 245 246 A A A Frequencies -- 3153.4494 3157.7545 3164.3755 Red. masses -- 1.1070 1.1079 1.0855 Frc consts -- 6.4861 6.5089 6.4040 IR Inten -- 24.7513 15.8152 4.6570 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 -0.03 0.01 -0.09 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.18 -0.02 0.67 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.58 -0.13 0.39 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.08 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.03 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.03 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.24 0.04 0.96 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.09 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.54 -0.03 0.48 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.01 -0.09 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.59 0.01 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 247 248 249 A A A Frequencies -- 3168.4901 3187.7579 3195.1411 Red. masses -- 1.1084 1.1074 1.1073 Frc consts -- 6.5563 6.6299 6.6605 IR Inten -- 12.3067 14.0087 10.0411 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.04 0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.28 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.24 -0.06 0.19 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.66 0.59 -0.17 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.07 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.12 -0.34 -0.60 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.70 -0.02 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.05 0.08 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.29 0.03 -0.23 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.05 -0.65 -0.61 0.00 0.00 0.00 89 1 0.00 0.00 0.00 -0.22 0.01 -0.10 0.00 0.00 0.00 250 251 252 A A A Frequencies -- 3198.9553 3244.9963 3547.6986 Red. masses -- 1.1081 1.0912 1.0673 Frc consts -- 6.6811 6.7702 7.9147 IR Inten -- 10.2657 0.4470 598.6450 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.08 -0.01 0.02 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.96 0.02 -0.28 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.05 -0.03 -0.02 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.06 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.46 -0.35 0.68 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.07 0.16 0.26 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.32 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.79 0.49 0.36 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 253 254 255 A A A Frequencies -- 3606.2642 3624.8125 3660.0844 Red. masses -- 1.0660 1.0649 1.0662 Frc consts -- 8.1685 8.2438 8.4155 IR Inten -- 362.1699 429.3461 287.8076 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 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 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 -0.01 0.02 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.04 38 1 0.00 0.00 0.00 0.03 0.02 -0.03 0.61 0.52 -0.59 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 57 1 0.05 0.00 0.00 0.99 0.03 -0.05 -0.04 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 80 8 -0.05 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.84 -0.24 0.48 -0.04 0.01 -0.02 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.02 -0.01 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 256 257 258 A A A Frequencies -- 3675.8130 3697.3087 3722.9763 Red. masses -- 1.0646 1.0657 1.0661 Frc consts -- 8.4748 8.5833 8.7061 IR Inten -- 70.3270 119.3692 17.2548 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 0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.11 0.05 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 0.93 0.19 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 -0.06 0.01 0.00 0.00 0.00 0.00 55 1 -0.01 0.00 0.00 0.98 -0.16 0.02 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.01 -0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.10 0.79 -0.60 0.00 0.01 -0.01 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 259 260 261 A A A Frequencies -- 3725.0801 3728.0451 3739.1614 Red. masses -- 1.0660 1.0656 1.0663 Frc consts -- 8.7149 8.7261 8.7835 IR Inten -- 30.5078 11.0516 18.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 -0.05 -0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.14 0.88 0.43 0.00 0.00 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 0.00 0.00 0.03 -0.11 -0.02 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 0.00 0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.05 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.48 0.86 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 -0.01 0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.03 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.51 -0.29 0.81 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 8 and mass 15.99491 Atom 34 has atomic number 8 and mass 15.99491 Atom 35 has atomic number 8 and mass 15.99491 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 8 and mass 15.99491 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 8 and mass 15.99491 Atom 41 has atomic number 8 and mass 15.99491 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 8 and mass 15.99491 Atom 53 has atomic number 8 and mass 15.99491 Atom 54 has atomic number 8 and mass 15.99491 Atom 55 has atomic number 1 and mass 1.00783 Atom 56 has atomic number 8 and mass 15.99491 Atom 57 has atomic number 1 and mass 1.00783 Atom 58 has atomic number 6 and mass 12.00000 Atom 59 has atomic number 8 and mass 15.99491 Atom 60 has atomic number 8 and mass 15.99491 Atom 61 has atomic number 6 and mass 12.00000 Atom 62 has atomic number 1 and mass 1.00783 Atom 63 has atomic number 1 and mass 1.00783 Atom 64 has atomic number 1 and mass 1.00783 Atom 65 has atomic number 6 and mass 12.00000 Atom 66 has atomic number 6 and mass 12.00000 Atom 67 has atomic number 6 and mass 12.00000 Atom 68 has atomic number 6 and mass 12.00000 Atom 69 has atomic number 6 and mass 12.00000 Atom 70 has atomic number 1 and mass 1.00783 Atom 71 has atomic number 1 and mass 1.00783 Atom 72 has atomic number 1 and mass 1.00783 Atom 73 has atomic number 1 and mass 1.00783 Atom 74 has atomic number 1 and mass 1.00783 Atom 75 has atomic number 8 and mass 15.99491 Atom 76 has atomic number 8 and mass 15.99491 Atom 77 has atomic number 1 and mass 1.00783 Atom 78 has atomic number 8 and mass 15.99491 Atom 79 has atomic number 1 and mass 1.00783 Atom 80 has atomic number 8 and mass 15.99491 Atom 81 has atomic number 1 and mass 1.00783 Atom 82 has atomic number 6 and mass 12.00000 Atom 83 has atomic number 8 and mass 15.99491 Atom 84 has atomic number 8 and mass 15.99491 Atom 85 has atomic number 1 and mass 1.00783 Atom 86 has atomic number 6 and mass 12.00000 Atom 87 has atomic number 1 and mass 1.00783 Atom 88 has atomic number 1 and mass 1.00783 Atom 89 has atomic number 1 and mass 1.00783 Molecular mass: 746.17530 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99995 0.00602 -0.00800 Y -0.00692 0.99303 -0.11765 Z 0.00724 0.11770 0.99302 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00596 0.00112 0.00103 Rotational constants (GHZ): 0.12424 0.02329 0.02139 Zero-point vibrational energy 1843132.4 (Joules/Mol) 440.51921 (Kcal/Mol) Warning -- explicit consideration of 86 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 12.18 12.57 21.02 25.74 31.72 (Kelvin) 37.44 51.02 55.52 60.67 64.55 68.24 83.88 99.98 103.79 111.79 116.51 123.90 132.51 135.56 139.09 142.78 157.57 171.30 172.10 176.62 187.73 189.54 202.49 215.64 224.89 229.16 243.84 250.42 256.44 277.62 285.96 290.96 297.88 320.08 328.38 336.80 346.01 359.54 374.28 383.33 398.89 404.67 407.88 426.12 436.14 442.18 443.89 456.69 457.59 463.66 475.84 478.29 484.73 495.16 513.53 529.00 545.18 560.75 567.49 576.75 597.32 600.30 632.73 642.36 659.90 678.38 695.41 700.52 705.47 716.83 731.84 747.51 761.51 768.51 793.66 796.19 817.70 826.06 832.17 850.12 869.87 905.85 918.51 941.65 944.19 955.91 956.14 1030.94 1050.45 1064.23 1067.49 1086.92 1099.87 1102.45 1111.95 1157.87 1171.86 1173.60 1194.22 1197.23 1205.95 1228.17 1237.05 1245.61 1251.35 1270.54 1278.04 1286.38 1287.40 1320.46 1324.70 1351.96 1360.15 1376.02 1381.06 1401.11 1404.55 1427.65 1432.46 1466.83 1473.78 1480.15 1486.49 1517.12 1524.74 1526.92 1535.08 1540.12 1560.23 1569.64 1576.22 1586.44 1587.99 1601.83 1606.73 1617.19 1618.79 1641.23 1643.17 1654.27 1658.99 1659.81 1666.53 1676.17 1701.44 1703.26 1705.36 1721.61 1734.63 1739.50 1742.34 1751.57 1756.17 1760.47 1762.14 1769.10 1775.27 1783.07 1824.30 1825.96 1827.77 1841.46 1842.40 1857.10 1863.16 1868.58 1871.61 1889.39 1901.30 1910.24 1914.08 1917.55 1924.31 1945.03 1947.74 1953.77 1958.04 1966.98 1972.61 1976.04 1988.45 1988.74 1997.89 2002.54 2007.48 2010.13 2017.33 2020.60 2024.15 2026.16 2032.69 2034.20 2048.80 2055.92 2062.60 2067.32 2073.91 2075.90 2081.97 2095.17 2111.81 2131.48 2141.41 2146.23 2147.15 2148.41 2148.57 2176.22 2176.50 2176.74 2185.51 2189.84 2190.81 2473.55 2596.54 2616.13 2629.43 2663.52 4299.77 4341.36 4351.94 4362.36 4363.46 4391.39 4408.19 4411.75 4413.95 4427.17 4427.56 4428.05 4432.64 4441.89 4455.54 4467.17 4467.33 4470.91 4474.29 4485.95 4537.10 4543.30 4552.82 4558.74 4586.47 4597.09 4602.58 4668.82 5104.34 5188.60 5215.29 5266.04 5288.67 5319.60 5356.53 5359.55 5363.82 5379.81 Zero-point correction= 0.702012 (Hartree/Particle) Thermal correction to Energy= 0.752970 Thermal correction to Enthalpy= 0.753915 Thermal correction to Gibbs Free Energy= 0.611259 Sum of electronic and zero-point Energies= -2856.279769 Sum of electronic and thermal Energies= -2856.228810 Sum of electronic and thermal Enthalpies= -2856.227866 Sum of electronic and thermal Free Energies= -2856.370522 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 472.496 189.669 300.245 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.709 Rotational 0.889 2.981 39.782 Vibrational 470.719 183.708 214.754 Vibration 1 0.593 1.987 8.341 Vibration 2 0.593 1.987 8.279 Vibration 3 0.593 1.986 7.258 Vibration 4 0.593 1.986 6.856 Vibration 5 0.593 1.985 6.441 Vibration 6 0.593 1.985 6.112 Vibration 7 0.594 1.982 5.498 Vibration 8 0.594 1.981 5.330 Vibration 9 0.595 1.980 5.155 Vibration 10 0.595 1.979 5.032 Vibration 11 0.595 1.979 4.922 Vibration 12 0.596 1.974 4.514 Vibration 13 0.598 1.969 4.168 Vibration 14 0.598 1.967 4.094 Vibration 15 0.599 1.964 3.948 Vibration 16 0.600 1.962 3.867 Vibration 17 0.601 1.959 3.746 Vibration 18 0.602 1.955 3.615 Vibration 19 0.603 1.953 3.571 Vibration 20 0.603 1.952 3.520 Vibration 21 0.604 1.950 3.469 Vibration 22 0.606 1.942 3.277 Vibration 23 0.609 1.933 3.116 Vibration 24 0.609 1.933 3.107 Vibration 25 0.610 1.930 3.057 Vibration 26 0.612 1.923 2.939 Vibration 27 0.612 1.922 2.921 Vibration 28 0.615 1.913 2.794 Vibration 29 0.618 1.903 2.674 Vibration 30 0.620 1.896 2.594 Vibration 31 0.621 1.892 2.558 Vibration 32 0.625 1.880 2.441 Vibration 33 0.627 1.874 2.391 Vibration 34 0.629 1.869 2.347 Vibration 35 0.635 1.850 2.199 Vibration 36 0.637 1.842 2.145 Vibration 37 0.639 1.837 2.113 Vibration 38 0.641 1.830 2.070 Vibration 39 0.648 1.807 1.939 Vibration 40 0.651 1.798 1.893 Vibration 41 0.654 1.789 1.847 Vibration 42 0.658 1.778 1.799 Vibration 43 0.663 1.763 1.731 Vibration 44 0.668 1.746 1.661 Vibration 45 0.672 1.735 1.619 Vibration 46 0.678 1.716 1.551 Vibration 47 0.681 1.708 1.526 Vibration 48 0.682 1.704 1.513 Vibration 49 0.690 1.681 1.438 Vibration 50 0.695 1.668 1.400 Vibration 51 0.697 1.660 1.377 Vibration 52 0.698 1.658 1.370 Vibration 53 0.704 1.640 1.323 Vibration 54 0.704 1.639 1.320 Vibration 55 0.707 1.631 1.299 Vibration 56 0.713 1.614 1.257 Vibration 57 0.714 1.611 1.248 Vibration 58 0.718 1.602 1.227 Vibration 59 0.723 1.587 1.193 Vibration 60 0.732 1.561 1.135 Vibration 61 0.740 1.539 1.089 Vibration 62 0.749 1.515 1.043 Vibration 63 0.758 1.492 1.001 Vibration 64 0.761 1.482 0.983 Vibration 65 0.767 1.468 0.959 Vibration 66 0.779 1.437 0.909 Vibration 67 0.780 1.433 0.901 Vibration 68 0.800 1.383 0.827 Vibration 69 0.806 1.369 0.807 Vibration 70 0.817 1.342 0.770 Vibration 71 0.828 1.313 0.733 Vibration 72 0.840 1.287 0.701 Vibration 73 0.843 1.279 0.692 Vibration 74 0.846 1.271 0.683 Vibration 75 0.854 1.254 0.663 Vibration 76 0.864 1.231 0.637 Vibration 77 0.875 1.207 0.611 Vibration 78 0.884 1.185 0.589 Vibration 79 0.889 1.175 0.578 Vibration 80 0.907 1.136 0.541 Vibration 81 0.909 1.132 0.537 Vibration 82 0.924 1.100 0.507 Vibration 83 0.930 1.087 0.496 Vibration 84 0.935 1.078 0.488 Vibration 85 0.948 1.051 0.466 Vibration 86 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.693744-281 -281.158801 -647.392064 Total V=0 0.554159D+42 41.743635 96.118271 Vib (Bot) 0.784921-298 -298.105174 -686.412530 Vib (Bot) 1 0.244685D+02 1.388608 3.197387 Vib (Bot) 2 0.237112D+02 1.374953 3.165947 Vib (Bot) 3 0.141839D+02 1.151796 2.652108 Vib (Bot) 4 0.115803D+02 1.063720 2.449307 Vib (Bot) 5 0.939406D+01 0.972853 2.240077 Vib (Bot) 6 0.795841D+01 0.900826 2.074229 Vib (Bot) 7 0.583642D+01 0.766147 1.764118 Vib (Bot) 8 0.536284D+01 0.729395 1.679494 Vib (Bot) 9 0.490588D+01 0.690717 1.590434 Vib (Bot) 10 0.460974D+01 0.663677 1.528172 Vib (Bot) 11 0.435989D+01 0.639476 1.472448 Vib (Bot) 12 0.354271D+01 0.549335 1.264891 Vib (Bot) 13 0.296806D+01 0.472473 1.087910 Vib (Bot) 14 0.285817D+01 0.456089 1.050183 Vib (Bot) 15 0.265140D+01 0.423475 0.975086 Vib (Bot) 16 0.254288D+01 0.405326 0.933297 Vib (Bot) 17 0.238916D+01 0.378245 0.870942 Vib (Bot) 18 0.223159D+01 0.348614 0.802713 Vib (Bot) 19 0.218059D+01 0.338574 0.779596 Vib (Bot) 20 0.212426D+01 0.327208 0.753425 Vib (Bot) 21 0.206837D+01 0.315629 0.726763 Vib (Bot) 22 0.187030D+01 0.271910 0.626097 Vib (Bot) 23 0.171685D+01 0.234732 0.540491 Vib (Bot) 24 0.170862D+01 0.232647 0.535689 Vib (Bot) 25 0.166368D+01 0.221070 0.509032 Vib (Bot) 26 0.156224D+01 0.193747 0.446119 Vib (Bot) 27 0.154688D+01 0.189455 0.436237 Vib (Bot) 28 0.144449D+01 0.159714 0.367756 Vib (Bot) 29 0.135297D+01 0.131288 0.302302 Vib (Bot) 30 0.129486D+01 0.112222 0.258400 Vib (Bot) 31 0.126956D+01 0.103653 0.238670 Vib (Bot) 32 0.118929D+01 0.075288 0.173358 Vib (Bot) 33 0.115629D+01 0.063068 0.145220 Vib (Bot) 34 0.112756D+01 0.052141 0.120059 Vib (Bot) 35 0.103610D+01 0.015403 0.035466 Vib (Bot) 36 0.100369D+01 0.001602 0.003688 Vib (Bot) 37 0.985152D+00 -0.006497 -0.014959 Vib (Bot) 38 0.960470D+00 -0.017516 -0.040333 Vib (Bot) 39 0.888200D+00 -0.051489 -0.118558 Vib (Bot) 40 0.863628D+00 -0.063673 -0.146613 Vib (Bot) 41 0.839882D+00 -0.075782 -0.174493 Vib (Bot) 42 0.815162D+00 -0.088756 -0.204369 Vib (Bot) 43 0.781049D+00 -0.107322 -0.247117 Vib (Bot) 44 0.746603D+00 -0.126910 -0.292222 Vib (Bot) 45 0.726694D+00 -0.138648 -0.319250 Vib (Bot) 46 0.694484D+00 -0.158338 -0.364587 Vib (Bot) 47 0.683123D+00 -0.165501 -0.381081 Vib (Bot) 48 0.676946D+00 -0.169446 -0.390164 Vib (Bot) 49 0.643497D+00 -0.191453 -0.440838 Vib (Bot) 50 0.626259D+00 -0.203246 -0.467991 Vib (Bot) 51 0.616227D+00 -0.210259 -0.484140 Vib (Bot) 52 0.613438D+00 -0.212229 -0.488676 Vib (Bot) 53 0.593136D+00 -0.226846 -0.522331 Vib (Bot) 54 0.591749D+00 -0.227863 -0.524673 Vib (Bot) 55 0.582536D+00 -0.234677 -0.540364 Vib (Bot) 56 0.564709D+00 -0.248175 -0.571444 Vib (Bot) 57 0.561227D+00 -0.250862 -0.577631 Vib (Bot) 58 0.552226D+00 -0.257883 -0.593798 Vib (Bot) 59 0.538123D+00 -0.269118 -0.619668 Vib (Bot) 60 0.514585D+00 -0.288543 -0.664395 Vib (Bot) 61 0.495954D+00 -0.304558 -0.701272 Vib (Bot) 62 0.477525D+00 -0.321004 -0.739139 Vib (Bot) 63 0.460724D+00 -0.336559 -0.774956 Vib (Bot) 64 0.453728D+00 -0.343205 -0.790258 Vib (Bot) 65 0.444352D+00 -0.352273 -0.811139 Vib (Bot) 66 0.424509D+00 -0.372113 -0.856822 Vib (Bot) 67 0.421737D+00 -0.374958 -0.863372 Vib (Bot) 68 0.393164D+00 -0.405426 -0.933528 Vib (Bot) 69 0.385204D+00 -0.414309 -0.953983 Vib (Bot) 70 0.371253D+00 -0.430330 -0.990871 Vib (Bot) 71 0.357291D+00 -0.446978 -1.029205 Vib (Bot) 72 0.345036D+00 -0.462135 -1.064106 Vib (Bot) 73 0.341464D+00 -0.466655 -1.074512 Vib (Bot) 74 0.338060D+00 -0.471006 -1.084531 Vib (Bot) 75 0.330397D+00 -0.480964 -1.107461 Vib (Bot) 76 0.320622D+00 -0.494007 -1.137493 Vib (Bot) 77 0.310814D+00 -0.507500 -1.168561 Vib (Bot) 78 0.302372D+00 -0.519459 -1.196098 Vib (Bot) 79 0.298258D+00 -0.525408 -1.209796 Vib (Bot) 80 0.284050D+00 -0.546605 -1.258605 Vib (Bot) 81 0.282667D+00 -0.548725 -1.263485 Vib (Bot) 82 0.271249D+00 -0.566633 -1.304720 Vib (Bot) 83 0.266964D+00 -0.573548 -1.320643 Vib (Bot) 84 0.263886D+00 -0.578584 -1.332238 Vib (Bot) 85 0.255085D+00 -0.593315 -1.366158 Vib (Bot) 86 0.245812D+00 -0.609398 -1.403190 Vib (V=0) 0.626991D+25 24.797261 57.097805 Vib (V=0) 1 0.249736D+02 1.397482 3.217820 Vib (V=0) 2 0.242164D+02 1.384110 3.187032 Vib (V=0) 3 0.146927D+02 1.167102 2.687352 Vib (V=0) 4 0.120911D+02 1.082466 2.492470 Vib (V=0) 5 0.990735D+01 0.995958 2.293277 Vib (V=0) 6 0.847410D+01 0.928094 2.137015 Vib (V=0) 7 0.635780D+01 0.803307 1.849683 Vib (V=0) 8 0.588610D+01 0.769828 1.772594 Vib (V=0) 9 0.543129D+01 0.734903 1.692177 Vib (V=0) 10 0.513678D+01 0.710691 1.636426 Vib (V=0) 11 0.488847D+01 0.689173 1.586880 Vib (V=0) 12 0.407782D+01 0.610428 1.405561 Vib (V=0) 13 0.350988D+01 0.545293 1.255583 Vib (V=0) 14 0.340158D+01 0.531680 1.224239 Vib (V=0) 15 0.319813D+01 0.504896 1.162566 Vib (V=0) 16 0.309157D+01 0.490179 1.128679 Vib (V=0) 17 0.294092D+01 0.468483 1.078722 Vib (V=0) 18 0.278692D+01 0.445124 1.024935 Vib (V=0) 19 0.273718D+01 0.437304 1.006929 Vib (V=0) 20 0.268231D+01 0.428510 0.986680 Vib (V=0) 21 0.262795D+01 0.419617 0.966204 Vib (V=0) 22 0.243598D+01 0.386673 0.890348 Vib (V=0) 23 0.228818D+01 0.359489 0.827755 Vib (V=0) 24 0.228028D+01 0.357988 0.824298 Vib (V=0) 25 0.223719D+01 0.349703 0.805221 Vib (V=0) 26 0.214030D+01 0.330475 0.760947 Vib (V=0) 27 0.212568D+01 0.327497 0.754090 Vib (V=0) 28 0.202858D+01 0.307192 0.707335 Vib (V=0) 29 0.194240D+01 0.288339 0.663926 Vib (V=0) 30 0.188804D+01 0.276011 0.635539 Vib (V=0) 31 0.186447D+01 0.270556 0.622977 Vib (V=0) 32 0.179012D+01 0.252883 0.582284 Vib (V=0) 33 0.175977D+01 0.245455 0.565182 Vib (V=0) 34 0.173345D+01 0.238911 0.550114 Vib (V=0) 35 0.165044D+01 0.217599 0.501041 Vib (V=0) 36 0.162134D+01 0.209874 0.483253 Vib (V=0) 37 0.160477D+01 0.205414 0.472983 Vib (V=0) 38 0.158282D+01 0.199432 0.459209 Vib (V=0) 39 0.151926D+01 0.181633 0.418226 Vib (V=0) 40 0.149792D+01 0.175490 0.404081 Vib (V=0) 41 0.147745D+01 0.169512 0.390316 Vib (V=0) 42 0.145629D+01 0.163248 0.375891 Vib (V=0) 43 0.142738D+01 0.154540 0.355842 Vib (V=0) 44 0.139856D+01 0.145682 0.335445 Vib (V=0) 45 0.138209D+01 0.140537 0.323597 Vib (V=0) 46 0.135575D+01 0.132180 0.304355 Vib (V=0) 47 0.134656D+01 0.129224 0.297550 Vib (V=0) 48 0.134158D+01 0.127616 0.293848 Vib (V=0) 49 0.131492D+01 0.118898 0.273773 Vib (V=0) 50 0.130137D+01 0.114402 0.263421 Vib (V=0) 51 0.129356D+01 0.111786 0.257397 Vib (V=0) 52 0.129140D+01 0.111059 0.255723 Vib (V=0) 53 0.127576D+01 0.105770 0.243546 Vib (V=0) 54 0.127470D+01 0.105409 0.242714 Vib (V=0) 55 0.126769D+01 0.103013 0.237197 Vib (V=0) 56 0.125425D+01 0.098385 0.226540 Vib (V=0) 57 0.125165D+01 0.097482 0.224461 Vib (V=0) 58 0.124495D+01 0.095153 0.219097 Vib (V=0) 59 0.123456D+01 0.091512 0.210714 Vib (V=0) 60 0.121749D+01 0.085467 0.196794 Vib (V=0) 61 0.120425D+01 0.080717 0.185858 Vib (V=0) 62 0.119140D+01 0.076057 0.175127 Vib (V=0) 63 0.117990D+01 0.071846 0.165431 Vib (V=0) 64 0.117518D+01 0.070105 0.161422 Vib (V=0) 65 0.116892D+01 0.067783 0.156077 Vib (V=0) 66 0.115590D+01 0.062921 0.144881 Vib (V=0) 67 0.115411D+01 0.062248 0.143331 Vib (V=0) 68 0.113606D+01 0.055403 0.127570 Vib (V=0) 69 0.113118D+01 0.053530 0.123257 Vib (V=0) 70 0.112276D+01 0.050287 0.115789 Vib (V=0) 71 0.111454D+01 0.047095 0.108440 Vib (V=0) 72 0.110749D+01 0.044342 0.102101 Vib (V=0) 73 0.110547D+01 0.043548 0.100274 Vib (V=0) 74 0.110356D+01 0.042796 0.098541 Vib (V=0) 75 0.109930D+01 0.041117 0.094675 Vib (V=0) 76 0.109397D+01 0.039005 0.089812 Vib (V=0) 77 0.108873D+01 0.036921 0.085014 Vib (V=0) 78 0.108432D+01 0.035157 0.080952 Vib (V=0) 79 0.108220D+01 0.034308 0.078997 Vib (V=0) 80 0.107505D+01 0.031429 0.072369 Vib (V=0) 81 0.107437D+01 0.031154 0.071734 Vib (V=0) 82 0.106884D+01 0.028912 0.066571 Vib (V=0) 83 0.106681D+01 0.028086 0.064670 Vib (V=0) 84 0.106536D+01 0.027498 0.063316 Vib (V=0) 85 0.106131D+01 0.025842 0.059504 Vib (V=0) 86 0.105716D+01 0.024139 0.055583 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.801155D+09 8.903717 20.501565 Rotational 0.110321D+09 8.042657 18.518901 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011476 -0.000001728 0.000003414 2 6 -0.000004813 -0.000001975 -0.000002981 3 6 0.000010768 0.000004183 0.000004588 4 6 -0.000004854 -0.000005106 -0.000004082 5 6 0.000000955 0.000008435 -0.000001062 6 1 -0.000001021 0.000003486 -0.000001937 7 1 0.000002525 0.000000272 -0.000000833 8 1 0.000001700 -0.000000307 -0.000001763 9 1 0.000000002 0.000001593 0.000000266 10 8 0.000006202 -0.000002668 -0.000001310 11 8 -0.000003269 -0.000000818 0.000003661 12 8 -0.000005682 -0.000002331 -0.000003258 13 1 0.000001384 0.000002410 -0.000001288 14 8 0.000001416 0.000003036 0.000002959 15 1 -0.000001317 0.000000719 -0.000001948 16 6 0.000001121 -0.000005329 0.000005057 17 8 -0.000000875 0.000000100 0.000000043 18 8 0.000002304 0.000001793 -0.000002472 19 6 -0.000000081 0.000004543 0.000003852 20 1 0.000000842 -0.000000372 -0.000001577 21 1 0.000002696 0.000000032 0.000002634 22 1 -0.000002131 -0.000001832 0.000001857 23 6 -0.000009509 0.000000495 -0.000002317 24 6 -0.000008458 -0.000012951 -0.000005101 25 6 0.000000581 -0.000006212 0.000004821 26 6 0.000002521 0.000000139 0.000003684 27 6 0.000000313 0.000003286 -0.000006796 28 1 0.000001953 0.000001208 0.000006217 29 1 0.000002793 0.000002285 -0.000003087 30 1 -0.000003832 0.000003449 0.000003413 31 1 0.000002917 -0.000001037 -0.000000042 32 1 -0.000000749 0.000000272 -0.000001434 33 8 0.000006220 0.000004781 0.000012945 34 8 0.000009860 0.000006602 -0.000007569 35 8 0.000001760 0.000006725 0.000002931 36 1 0.000000117 0.000000398 -0.000000732 37 8 0.000003826 0.000001855 -0.000005722 38 1 0.000000817 0.000001743 0.000005051 39 6 0.000010998 -0.000005976 -0.000002874 40 8 -0.000009190 0.000005571 -0.000006615 41 8 0.000000055 -0.000000863 -0.000000034 42 6 0.000000060 -0.000002062 -0.000008958 43 6 0.000004605 0.000002943 0.000004165 44 6 -0.000003827 -0.000000651 0.000005336 45 6 0.000008053 0.000011838 0.000007463 46 6 -0.000008993 -0.000009585 -0.000002971 47 1 -0.000002308 0.000003095 0.000001783 48 1 -0.000001562 -0.000000814 -0.000001022 49 1 0.000000243 -0.000003652 -0.000000304 50 1 0.000000985 0.000001121 0.000003596 51 1 0.000001791 -0.000005639 -0.000000346 52 8 -0.000005897 0.000004494 0.000004553 53 8 0.000003931 0.000007316 -0.000009632 54 8 -0.000002298 0.000006035 -0.000002952 55 1 -0.000002788 -0.000004936 0.000003609 56 8 0.000000199 -0.000004776 -0.000003324 57 1 0.000004148 -0.000001308 -0.000001105 58 6 0.000003938 -0.000006408 0.000000619 59 8 -0.000009575 0.000008356 -0.000005488 60 8 0.000002133 0.000001168 0.000005572 61 6 -0.000000448 -0.000006726 -0.000003845 62 1 -0.000002371 0.000000470 -0.000003739 63 1 -0.000001169 0.000002691 -0.000000249 64 1 0.000002637 0.000000466 0.000000010 65 6 -0.000010423 0.000012143 0.000003741 66 6 -0.000005122 -0.000010294 -0.000005135 67 6 0.000004926 -0.000000934 -0.000008762 68 6 -0.000009166 -0.000017102 0.000006396 69 6 0.000010735 -0.000005542 0.000011523 70 1 -0.000001144 -0.000001370 -0.000000790 71 1 0.000001949 -0.000001260 0.000000850 72 1 -0.000002277 -0.000001575 -0.000002984 73 1 0.000000202 -0.000002555 -0.000003131 74 1 0.000006996 -0.000000530 -0.000000295 75 8 0.000008158 -0.000001448 0.000000965 76 8 -0.000008394 0.000005093 -0.000006449 77 1 0.000002411 0.000004111 -0.000001101 78 8 -0.000002117 0.000004778 0.000006475 79 1 -0.000001831 -0.000003467 -0.000000900 80 8 0.000007277 0.000009054 -0.000003717 81 1 0.000001002 -0.000002320 -0.000000150 82 6 -0.000011646 -0.000008592 -0.000013308 83 8 0.000003051 0.000005204 0.000006506 84 8 0.000005035 -0.000003488 0.000008676 85 1 -0.000002811 0.000002827 0.000000450 86 6 0.000001788 -0.000002788 0.000002586 87 1 -0.000002461 -0.000000191 0.000002515 88 1 0.000000814 -0.000002172 -0.000000723 89 1 0.000002169 -0.000000922 0.000003433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017102 RMS 0.000004826 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Thu Mar 27 09:28:17 2014, MaxMem= 1048576000 cpu: 3.5 (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 0.000013719 RMS 0.000002863 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 --- 0.00084 0.00148 0.00176 0.00191 0.00194 Eigenvalues --- 0.00203 0.00214 0.00246 0.00293 0.00325 Eigenvalues --- 0.00367 0.00404 0.00426 0.00447 0.00453 Eigenvalues --- 0.00490 0.00514 0.00567 0.00628 0.00680 Eigenvalues --- 0.00749 0.00788 0.00921 0.00929 0.01130 Eigenvalues --- 0.01170 0.01330 0.01450 0.01478 0.01582 Eigenvalues --- 0.01619 0.01799 0.02094 0.02194 0.02254 Eigenvalues --- 0.02305 0.02461 0.02512 0.02742 0.03038 Eigenvalues --- 0.03215 0.03252 0.03586 0.03710 0.03814 Eigenvalues --- 0.03865 0.04034 0.04213 0.04418 0.04443 Eigenvalues --- 0.04724 0.04789 0.04848 0.04880 0.04959 Eigenvalues --- 0.05121 0.05134 0.05146 0.05248 0.05351 Eigenvalues --- 0.05402 0.05458 0.05582 0.05633 0.05738 Eigenvalues --- 0.05814 0.05870 0.05918 0.05998 0.06026 Eigenvalues --- 0.06079 0.06204 0.06262 0.06309 0.06384 Eigenvalues --- 0.06426 0.06440 0.06541 0.06714 0.06724 Eigenvalues --- 0.06783 0.06916 0.07084 0.07148 0.07234 Eigenvalues --- 0.07286 0.07401 0.07798 0.07859 0.08008 Eigenvalues --- 0.08061 0.08145 0.08562 0.08585 0.08614 Eigenvalues --- 0.08628 0.08789 0.08821 0.08859 0.08872 Eigenvalues --- 0.09148 0.09308 0.09947 0.10136 0.10818 Eigenvalues --- 0.11467 0.11825 0.12039 0.12433 0.12629 Eigenvalues --- 0.13074 0.13107 0.13145 0.13220 0.13244 Eigenvalues --- 0.13416 0.15432 0.15641 0.15835 0.16227 Eigenvalues --- 0.16497 0.16684 0.16942 0.17087 0.17291 Eigenvalues --- 0.17449 0.17538 0.17649 0.17711 0.18160 Eigenvalues --- 0.18349 0.18549 0.18791 0.18832 0.18893 Eigenvalues --- 0.18960 0.18972 0.19018 0.19059 0.19097 Eigenvalues --- 0.19167 0.19285 0.19477 0.19894 0.20110 Eigenvalues --- 0.20298 0.20387 0.20492 0.20660 0.20822 Eigenvalues --- 0.20869 0.21008 0.21165 0.21465 0.21688 Eigenvalues --- 0.21913 0.22302 0.22505 0.23016 0.23131 Eigenvalues --- 0.23250 0.23483 0.23812 0.24030 0.24095 Eigenvalues --- 0.24317 0.24422 0.24443 0.24512 0.24752 Eigenvalues --- 0.24957 0.25208 0.25245 0.25329 0.26040 Eigenvalues --- 0.26440 0.26544 0.27224 0.27918 0.28021 Eigenvalues --- 0.28729 0.29617 0.29823 0.30555 0.30974 Eigenvalues --- 0.31063 0.31200 0.31314 0.31811 0.31941 Eigenvalues --- 0.32067 0.32133 0.32582 0.32799 0.33001 Eigenvalues --- 0.33084 0.33233 0.33376 0.33446 0.33667 Eigenvalues --- 0.33712 0.33807 0.33843 0.33926 0.34183 Eigenvalues --- 0.34289 0.34371 0.34418 0.34466 0.34626 Eigenvalues --- 0.34679 0.34686 0.34794 0.35064 0.35294 Eigenvalues --- 0.35341 0.35382 0.35926 0.36335 0.36665 Eigenvalues --- 0.36722 0.36806 0.37204 0.37251 0.37434 Eigenvalues --- 0.37485 0.37827 0.37995 0.38146 0.38792 Eigenvalues --- 0.38904 0.39286 0.39338 0.39913 0.39986 Eigenvalues --- 0.41031 0.42105 0.44683 0.44960 0.45371 Eigenvalues --- 0.46751 0.47004 0.47448 0.48087 0.48269 Eigenvalues --- 0.48314 0.49407 0.49505 0.49919 0.50144 Eigenvalues --- 0.50155 0.50330 0.55544 0.57594 0.58194 Eigenvalues --- 0.63204 0.83423 0.87606 0.88138 0.88685 Eigenvalues --- 0.98431 Angle between quadratic step and forces= 76.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00094766 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 4.31D-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 2.53420 0.00001 0.00000 0.00002 0.00002 2.53421 R2 2.59795 -0.00001 0.00000 -0.00005 -0.00005 2.59791 R3 2.82520 0.00000 0.00000 0.00002 0.00002 2.82522 R4 2.88252 0.00001 0.00000 0.00003 0.00003 2.88255 R5 2.07415 0.00000 0.00000 0.00000 0.00000 2.07416 R6 2.75170 0.00000 0.00000 0.00001 0.00001 2.75171 R7 2.60538 0.00000 0.00000 -0.00001 -0.00001 2.60536 R8 2.92570 0.00000 0.00000 -0.00002 -0.00002 2.92568 R9 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 R10 2.67370 0.00000 0.00000 0.00001 0.00001 2.67371 R11 2.84132 0.00000 0.00000 -0.00001 -0.00001 2.84131 R12 2.07898 0.00000 0.00000 0.00000 0.00000 2.07898 R13 2.70075 0.00000 0.00000 0.00002 0.00002 2.70078 R14 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R15 2.71877 0.00000 0.00000 -0.00002 -0.00002 2.71875 R16 1.83566 0.00000 0.00000 -0.00001 -0.00001 1.83565 R17 1.83607 0.00000 0.00000 0.00000 0.00000 1.83607 R18 2.54378 0.00000 0.00000 0.00000 0.00000 2.54377 R19 2.29090 0.00000 0.00000 0.00000 0.00000 2.29090 R20 2.72056 0.00000 0.00000 0.00000 0.00000 2.72056 R21 2.06535 0.00000 0.00000 0.00001 0.00001 2.06536 R22 2.06494 0.00000 0.00000 0.00001 0.00001 2.06495 R23 2.05879 0.00000 0.00000 0.00001 0.00001 2.05880 R24 2.91115 0.00000 0.00000 0.00003 0.00003 2.91119 R25 2.07146 0.00001 0.00000 0.00001 0.00001 2.07147 R26 2.70232 -0.00001 0.00000 -0.00003 -0.00003 2.70229 R27 2.91117 0.00000 0.00000 -0.00001 -0.00001 2.91116 R28 2.95148 0.00000 0.00000 0.00003 0.00003 2.95151 R29 2.07139 0.00000 0.00000 0.00000 0.00000 2.07139 R30 2.70458 0.00001 0.00000 0.00006 0.00006 2.70463 R31 2.64717 0.00000 0.00000 -0.00002 -0.00002 2.64715 R32 2.92359 0.00000 0.00000 -0.00004 -0.00004 2.92355 R33 2.06679 0.00000 0.00000 0.00002 0.00002 2.06680 R34 2.69072 -0.00001 0.00000 -0.00002 -0.00002 2.69069 R35 2.90197 -0.00001 0.00000 0.00000 0.00000 2.90197 R36 2.08067 0.00000 0.00000 0.00001 0.00001 2.08067 R37 2.65382 0.00000 0.00000 0.00000 0.00000 2.65383 R38 2.06693 0.00000 0.00000 0.00001 0.00001 2.06694 R39 2.70492 0.00001 0.00000 0.00004 0.00004 2.70496 R40 1.83372 0.00000 0.00000 -0.00001 -0.00001 1.83371 R41 1.84443 0.00000 0.00000 0.00000 0.00000 1.84443 R42 2.51291 0.00001 0.00000 0.00003 0.00003 2.51294 R43 2.28913 0.00000 0.00000 0.00000 0.00000 2.28913 R44 1.85881 0.00000 0.00000 0.00000 0.00000 1.85882 R45 2.90993 0.00001 0.00000 0.00001 0.00001 2.90994 R46 2.07549 0.00000 0.00000 0.00002 0.00002 2.07551 R47 2.69608 0.00000 0.00000 -0.00002 -0.00002 2.69607 R48 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R49 2.92237 0.00000 0.00000 -0.00002 -0.00002 2.92235 R50 2.06644 0.00000 0.00000 0.00001 0.00001 2.06645 R51 2.68602 0.00000 0.00000 0.00000 0.00000 2.68602 R52 2.66107 -0.00001 0.00000 -0.00001 -0.00001 2.66105 R53 2.88980 0.00001 0.00000 0.00003 0.00003 2.88983 R54 2.07738 0.00000 0.00000 0.00000 0.00000 2.07738 R55 2.67918 0.00000 0.00000 -0.00001 -0.00001 2.67918 R56 2.96666 -0.00001 0.00000 -0.00003 -0.00003 2.96663 R57 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 R58 2.65559 0.00001 0.00000 0.00003 0.00003 2.65561 R59 2.05664 0.00000 0.00000 0.00001 0.00001 2.05666 R60 2.71728 -0.00001 0.00000 -0.00006 -0.00006 2.71722 R61 1.84099 0.00000 0.00000 0.00000 0.00000 1.84100 R62 1.84805 0.00000 0.00000 0.00001 0.00001 1.84806 R63 2.52217 0.00001 0.00000 0.00004 0.00004 2.52220 R64 2.29851 0.00001 0.00000 0.00000 0.00000 2.29851 R65 2.72900 0.00000 0.00000 -0.00001 -0.00001 2.72899 R66 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R67 2.06400 0.00000 0.00000 0.00002 0.00002 2.06401 R68 2.06375 0.00000 0.00000 0.00000 0.00000 2.06375 R69 2.94466 0.00001 0.00000 0.00005 0.00005 2.94471 R70 2.06806 0.00000 0.00000 0.00001 0.00001 2.06807 R71 2.66598 -0.00001 0.00000 -0.00004 -0.00004 2.66594 R72 2.89967 0.00001 0.00000 0.00002 0.00002 2.89970 R73 2.93710 0.00000 0.00000 0.00005 0.00005 2.93715 R74 2.06459 0.00000 0.00000 0.00002 0.00002 2.06460 R75 2.73576 -0.00001 0.00000 -0.00002 -0.00002 2.73574 R76 2.60087 0.00001 0.00000 0.00002 0.00002 2.60089 R77 2.90292 0.00000 0.00000 -0.00003 -0.00003 2.90289 R78 2.07654 0.00000 0.00000 0.00000 0.00000 2.07653 R79 2.69311 0.00000 0.00000 0.00001 0.00001 2.69312 R80 2.89343 0.00000 0.00000 -0.00002 -0.00002 2.89342 R81 2.07163 0.00000 0.00000 0.00001 0.00001 2.07164 R82 2.67277 0.00001 0.00000 0.00005 0.00005 2.67281 R83 2.07263 0.00000 0.00000 0.00001 0.00001 2.07264 R84 1.84238 0.00000 0.00000 0.00001 0.00001 1.84239 R85 1.83644 0.00000 0.00000 0.00000 0.00000 1.83645 R86 1.85011 0.00000 0.00000 0.00001 0.00001 1.85012 R87 2.54856 -0.00001 0.00000 -0.00002 -0.00002 2.54854 R88 2.28749 0.00001 0.00000 0.00002 0.00002 2.28751 R89 2.72066 0.00000 0.00000 0.00001 0.00001 2.72067 R90 2.06472 0.00000 0.00000 0.00001 0.00001 2.06473 R91 2.05974 0.00000 0.00000 0.00001 0.00001 2.05975 R92 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A1 2.15325 0.00000 0.00000 0.00004 0.00004 2.15329 A2 2.13186 0.00000 0.00000 -0.00003 -0.00003 2.13183 A3 1.99797 0.00000 0.00000 -0.00001 -0.00001 1.99796 A4 1.91927 0.00000 0.00000 -0.00004 -0.00004 1.91923 A5 1.89138 0.00000 0.00000 0.00005 0.00005 1.89143 A6 1.94319 0.00001 0.00000 0.00003 0.00003 1.94322 A7 1.88479 0.00000 0.00000 -0.00003 -0.00003 1.88476 A8 1.96361 0.00000 0.00000 -0.00002 -0.00002 1.96360 A9 1.85835 0.00000 0.00000 0.00001 0.00001 1.85835 A10 1.87707 0.00000 0.00000 0.00001 0.00001 1.87708 A11 1.89344 0.00000 0.00000 -0.00001 -0.00001 1.89343 A12 1.95728 0.00000 0.00000 0.00002 0.00002 1.95730 A13 1.91400 0.00000 0.00000 0.00002 0.00002 1.91401 A14 1.95501 0.00000 0.00000 0.00004 0.00004 1.95505 A15 1.86626 0.00000 0.00000 -0.00008 -0.00008 1.86618 A16 1.93285 0.00000 0.00000 -0.00001 -0.00001 1.93284 A17 1.87198 0.00000 0.00000 0.00003 0.00003 1.87201 A18 1.94527 0.00000 0.00000 -0.00001 -0.00001 1.94526 A19 1.90625 0.00000 0.00000 0.00000 0.00000 1.90625 A20 1.86924 0.00000 0.00000 0.00001 0.00001 1.86925 A21 1.93865 0.00000 0.00000 -0.00003 -0.00003 1.93862 A22 2.12678 0.00000 0.00000 -0.00002 -0.00002 2.12677 A23 2.06614 0.00000 0.00000 -0.00001 -0.00001 2.06613 A24 2.09014 0.00000 0.00000 0.00003 0.00003 2.09016 A25 2.00481 0.00000 0.00000 0.00005 0.00005 2.00486 A26 2.05007 -0.00001 0.00000 -0.00001 -0.00001 2.05006 A27 1.87984 0.00000 0.00000 0.00002 0.00002 1.87986 A28 1.88191 0.00000 0.00000 -0.00002 -0.00002 1.88189 A29 1.94555 0.00000 0.00000 -0.00001 -0.00001 1.94555 A30 2.16252 0.00000 0.00000 0.00000 0.00000 2.16252 A31 2.17511 0.00000 0.00000 0.00001 0.00001 2.17512 A32 2.01627 0.00000 0.00000 0.00000 0.00000 2.01628 A33 1.92539 0.00000 0.00000 0.00000 0.00000 1.92539 A34 1.92440 0.00000 0.00000 0.00001 0.00001 1.92440 A35 1.83712 0.00000 0.00000 0.00000 0.00000 1.83712 A36 1.90541 0.00000 0.00000 0.00000 0.00000 1.90541 A37 1.93612 0.00000 0.00000 -0.00001 -0.00001 1.93611 A38 1.93486 0.00000 0.00000 0.00001 0.00001 1.93486 A39 1.88464 0.00000 0.00000 0.00001 0.00001 1.88466 A40 1.96742 0.00000 0.00000 -0.00002 -0.00002 1.96741 A41 1.93084 -0.00001 0.00000 -0.00003 -0.00003 1.93081 A42 1.83611 0.00000 0.00000 0.00003 0.00003 1.83614 A43 1.85854 0.00000 0.00000 0.00001 0.00001 1.85855 A44 1.97801 0.00000 0.00000 0.00000 0.00000 1.97802 A45 1.89185 0.00000 0.00000 -0.00006 -0.00006 1.89179 A46 1.92756 0.00000 0.00000 0.00001 0.00001 1.92757 A47 1.95637 0.00000 0.00000 0.00013 0.00013 1.95650 A48 1.90270 0.00000 0.00000 -0.00003 -0.00003 1.90266 A49 1.85375 0.00000 0.00000 -0.00007 -0.00007 1.85369 A50 1.92913 0.00000 0.00000 0.00001 0.00001 1.92914 A51 1.92909 0.00000 0.00000 -0.00003 -0.00003 1.92906 A52 1.87264 0.00000 0.00000 -0.00004 -0.00004 1.87260 A53 1.97542 0.00000 0.00000 0.00002 0.00002 1.97544 A54 1.90267 0.00000 0.00000 -0.00002 -0.00002 1.90265 A55 1.94374 0.00000 0.00000 0.00003 0.00003 1.94377 A56 1.83536 0.00000 0.00000 0.00003 0.00003 1.83539 A57 1.90669 0.00000 0.00000 -0.00005 -0.00005 1.90664 A58 1.86903 0.00000 0.00000 0.00001 0.00001 1.86904 A59 1.98916 0.00000 0.00000 -0.00002 -0.00002 1.98914 A60 1.85002 0.00000 0.00000 0.00000 0.00000 1.85001 A61 2.00163 0.00000 0.00000 0.00002 0.00002 2.00165 A62 1.83579 0.00000 0.00000 0.00005 0.00005 1.83584 A63 1.89031 0.00000 0.00000 -0.00001 -0.00001 1.89030 A64 1.92567 0.00000 0.00000 0.00001 0.00001 1.92568 A65 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A66 1.89471 0.00000 0.00000 -0.00003 -0.00003 1.89468 A67 1.91035 0.00000 0.00000 0.00004 0.00004 1.91039 A68 1.92898 0.00000 0.00000 -0.00002 -0.00002 1.92896 A69 1.99538 0.00000 0.00000 -0.00004 -0.00004 1.99534 A70 2.12438 0.00000 0.00000 -0.00005 -0.00005 2.12433 A71 1.90429 0.00000 0.00000 0.00005 0.00005 1.90434 A72 1.91031 0.00000 0.00000 -0.00002 -0.00002 1.91029 A73 2.04364 0.00000 0.00000 -0.00001 -0.00001 2.04363 A74 2.09356 0.00000 0.00000 0.00001 0.00001 2.09357 A75 2.14559 0.00000 0.00000 0.00000 0.00000 2.14559 A76 1.96596 0.00001 0.00000 0.00001 0.00001 1.96597 A77 1.87534 0.00000 0.00000 -0.00003 -0.00003 1.87531 A78 1.93477 0.00000 0.00000 0.00003 0.00003 1.93479 A79 1.95722 0.00001 0.00000 0.00009 0.00009 1.95731 A80 1.91469 0.00000 0.00000 -0.00002 -0.00002 1.91467 A81 1.85792 0.00000 0.00000 -0.00008 -0.00008 1.85783 A82 1.92149 0.00000 0.00000 0.00001 0.00001 1.92149 A83 1.93491 0.00000 0.00000 -0.00005 -0.00005 1.93486 A84 1.97542 0.00001 0.00000 0.00003 0.00003 1.97545 A85 1.84830 0.00000 0.00000 -0.00001 -0.00001 1.84829 A86 1.83021 0.00000 0.00000 0.00003 0.00003 1.83024 A87 1.93374 0.00000 0.00000 0.00002 0.00002 1.93376 A88 1.94333 0.00000 0.00000 -0.00002 -0.00002 1.94331 A89 1.91773 0.00000 0.00000 -0.00004 -0.00004 1.91769 A90 1.87285 0.00000 0.00000 -0.00003 -0.00003 1.87282 A91 1.96001 0.00000 0.00000 0.00000 0.00000 1.96002 A92 1.88959 0.00000 0.00000 -0.00001 -0.00001 1.88959 A93 1.88435 0.00000 0.00000 0.00006 0.00006 1.88441 A94 1.93835 0.00000 0.00000 0.00001 0.00001 1.93835 A95 1.93269 0.00000 0.00000 0.00000 0.00000 1.93269 A96 1.88118 0.00000 0.00000 0.00002 0.00002 1.88119 A97 1.84713 0.00000 0.00000 -0.00005 -0.00005 1.84708 A98 1.88717 0.00000 0.00000 0.00004 0.00004 1.88721 A99 1.96926 0.00000 0.00000 0.00002 0.00002 1.96928 A100 1.94483 0.00000 0.00000 -0.00003 -0.00003 1.94480 A101 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A102 1.92370 0.00000 0.00000 0.00006 0.00006 1.92376 A103 1.92518 0.00000 0.00000 -0.00003 -0.00003 1.92515 A104 1.92127 0.00000 0.00000 -0.00001 -0.00001 1.92126 A105 1.88375 0.00000 0.00000 -0.00002 -0.00002 1.88372 A106 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A107 1.99005 0.00000 0.00000 -0.00001 -0.00001 1.99004 A108 2.07025 0.00000 0.00000 0.00001 0.00001 2.07025 A109 1.87078 0.00000 0.00000 0.00002 0.00002 1.87080 A110 1.85061 0.00000 0.00000 -0.00001 -0.00001 1.85060 A111 1.97483 0.00000 0.00000 -0.00003 -0.00003 1.97479 A112 2.14874 0.00000 0.00000 0.00002 0.00002 2.14876 A113 2.15778 0.00000 0.00000 0.00000 0.00000 2.15778 A114 2.02294 0.00000 0.00000 0.00001 0.00001 2.02295 A115 1.83464 0.00000 0.00000 0.00000 0.00000 1.83464 A116 1.92367 0.00000 0.00000 -0.00002 -0.00002 1.92365 A117 1.92132 0.00000 0.00000 0.00004 0.00004 1.92136 A118 1.93799 0.00000 0.00000 -0.00004 -0.00004 1.93796 A119 1.93549 0.00000 0.00000 0.00003 0.00003 1.93552 A120 1.90982 0.00000 0.00000 -0.00001 -0.00001 1.90981 A121 1.88294 0.00000 0.00000 -0.00002 -0.00002 1.88292 A122 1.97828 0.00000 0.00000 0.00001 0.00001 1.97829 A123 1.90898 0.00000 0.00000 -0.00002 -0.00002 1.90896 A124 1.84521 0.00000 0.00000 -0.00001 -0.00001 1.84520 A125 1.88434 0.00000 0.00000 -0.00001 -0.00001 1.88433 A126 1.95929 0.00000 0.00000 0.00005 0.00005 1.95934 A127 1.93413 0.00000 0.00000 -0.00003 -0.00003 1.93410 A128 1.90834 0.00000 0.00000 0.00004 0.00004 1.90838 A129 1.95660 -0.00001 0.00000 -0.00003 -0.00003 1.95656 A130 1.88745 0.00000 0.00000 0.00001 0.00001 1.88746 A131 1.88512 0.00001 0.00000 0.00007 0.00007 1.88518 A132 1.89041 0.00000 0.00000 -0.00006 -0.00006 1.89035 A133 1.94172 0.00000 0.00000 -0.00001 -0.00001 1.94171 A134 1.89873 0.00000 0.00000 0.00001 0.00001 1.89874 A135 1.89167 -0.00001 0.00000 0.00001 0.00001 1.89168 A136 1.90715 0.00000 0.00000 -0.00002 -0.00002 1.90713 A137 1.91028 0.00001 0.00000 0.00002 0.00002 1.91031 A138 1.91412 0.00000 0.00000 -0.00002 -0.00002 1.91410 A139 1.92270 0.00000 0.00000 -0.00004 -0.00004 1.92266 A140 1.86192 0.00000 0.00000 0.00006 0.00006 1.86198 A141 1.94865 -0.00001 0.00000 -0.00008 -0.00008 1.94857 A142 1.85559 0.00000 0.00000 0.00003 0.00003 1.85562 A143 2.02402 0.00000 0.00000 0.00005 0.00005 2.02407 A144 1.83945 0.00000 0.00000 -0.00002 -0.00002 1.83943 A145 1.87374 0.00001 0.00000 0.00005 0.00005 1.87379 A146 1.96787 0.00000 0.00000 -0.00002 -0.00002 1.96785 A147 1.89940 0.00000 0.00000 0.00003 0.00003 1.89943 A148 1.86893 0.00000 0.00000 -0.00005 -0.00005 1.86887 A149 1.92184 0.00000 0.00000 -0.00001 -0.00001 1.92183 A150 1.93098 0.00000 0.00000 0.00001 0.00001 1.93099 A151 2.01444 0.00000 0.00000 0.00010 0.00010 2.01454 A152 1.85786 0.00000 0.00000 -0.00001 -0.00001 1.85785 A153 1.85447 0.00000 0.00000 -0.00004 -0.00004 1.85442 A154 1.88750 0.00000 0.00000 -0.00002 -0.00002 1.88749 A155 1.91832 0.00000 0.00000 0.00001 0.00001 1.91833 A156 2.19662 0.00000 0.00000 0.00000 0.00000 2.19663 A157 2.16786 -0.00001 0.00000 -0.00002 -0.00002 2.16784 A158 2.01576 0.00000 0.00000 0.00002 0.00002 2.01577 A159 1.92643 0.00000 0.00000 -0.00002 -0.00002 1.92641 A160 1.84243 0.00000 0.00000 -0.00001 -0.00001 1.84242 A161 1.92790 0.00000 0.00000 0.00002 0.00002 1.92792 A162 1.93306 0.00000 0.00000 -0.00001 -0.00001 1.93304 A163 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A164 1.93095 0.00000 0.00000 0.00002 0.00002 1.93097 D1 -0.01396 0.00000 0.00000 0.00006 0.00006 -0.01390 D2 3.11064 0.00000 0.00000 0.00005 0.00005 3.11069 D3 3.11088 0.00000 0.00000 0.00003 0.00003 3.11091 D4 -0.04771 0.00000 0.00000 0.00002 0.00002 -0.04768 D5 -0.34562 0.00000 0.00000 0.00016 0.00016 -0.34546 D6 2.81155 0.00000 0.00000 0.00019 0.00019 2.81174 D7 3.11230 0.00000 0.00000 -0.00013 -0.00013 3.11217 D8 -0.02940 0.00000 0.00000 -0.00016 -0.00016 -0.02956 D9 -0.04466 0.00000 0.00000 -0.00015 -0.00015 -0.04482 D10 3.09683 0.00000 0.00000 -0.00019 -0.00019 3.09664 D11 0.92163 0.00000 0.00000 0.00007 0.00007 0.92171 D12 -1.14737 0.00000 0.00000 0.00006 0.00006 -1.14731 D13 3.07853 0.00000 0.00000 0.00014 0.00014 3.07867 D14 -1.13492 0.00000 0.00000 0.00010 0.00010 -1.13482 D15 3.07926 0.00000 0.00000 0.00008 0.00008 3.07934 D16 1.02198 0.00000 0.00000 0.00017 0.00017 1.02215 D17 3.11012 0.00000 0.00000 0.00005 0.00005 3.11017 D18 1.04112 0.00000 0.00000 0.00003 0.00003 1.04115 D19 -1.01617 0.00000 0.00000 0.00012 0.00012 -1.01605 D20 0.92381 0.00000 0.00000 -0.00024 -0.00024 0.92357 D21 -1.15462 0.00000 0.00000 -0.00021 -0.00021 -1.15483 D22 3.01590 0.00000 0.00000 -0.00018 -0.00018 3.01572 D23 -2.78199 0.00000 0.00000 0.00000 0.00000 -2.78199 D24 -0.61842 0.00000 0.00000 -0.00004 -0.00004 -0.61846 D25 1.44301 0.00000 0.00000 -0.00008 -0.00008 1.44292 D26 0.78005 0.00000 0.00000 0.00011 0.00011 0.78015 D27 2.85866 0.00000 0.00000 0.00012 0.00012 2.85878 D28 -1.29904 0.00000 0.00000 0.00010 0.00010 -1.29894 D29 2.83578 0.00000 0.00000 0.00011 0.00011 2.83589 D30 -1.36880 0.00000 0.00000 0.00012 0.00012 -1.36868 D31 0.75669 0.00000 0.00000 0.00010 0.00010 0.75679 D32 -1.37823 0.00000 0.00000 0.00005 0.00005 -1.37818 D33 0.70038 0.00000 0.00000 0.00006 0.00006 0.70044 D34 2.82587 0.00000 0.00000 0.00004 0.00004 2.82591 D35 -0.74088 0.00000 0.00000 -0.00104 -0.00104 -0.74192 D36 1.37168 0.00000 0.00000 -0.00098 -0.00098 1.37070 D37 -2.81426 0.00000 0.00000 -0.00099 -0.00099 -2.81526 D38 -0.23169 0.00000 0.00000 -0.00020 -0.00020 -0.23189 D39 2.92712 0.00000 0.00000 -0.00019 -0.00019 2.92694 D40 -2.28949 0.00000 0.00000 -0.00023 -0.00023 -2.28972 D41 0.86932 0.00000 0.00000 -0.00022 -0.00022 0.86910 D42 1.89270 0.00000 0.00000 -0.00021 -0.00021 1.89249 D43 -1.23167 0.00000 0.00000 -0.00020 -0.00020 -1.23187 D44 -1.22588 0.00000 0.00000 0.00005 0.00005 -1.22583 D45 2.94074 0.00000 0.00000 0.00006 0.00006 2.94079 D46 0.86051 0.00000 0.00000 0.00006 0.00006 0.86057 D47 2.38778 0.00000 0.00000 0.00018 0.00018 2.38797 D48 -1.82381 0.00001 0.00000 0.00015 0.00015 -1.82366 D49 0.30444 0.00000 0.00000 0.00014 0.00014 0.30458 D50 -3.13224 0.00000 0.00000 -0.00004 -0.00004 -3.13228 D51 0.00946 0.00000 0.00000 -0.00001 -0.00001 0.00945 D52 -1.06563 0.00000 0.00000 -0.00007 -0.00007 -1.06570 D53 1.04030 0.00000 0.00000 -0.00007 -0.00007 1.04023 D54 3.12792 0.00000 0.00000 -0.00006 -0.00006 3.12786 D55 -2.75995 0.00000 0.00000 0.00021 0.00021 -2.75974 D56 1.43213 0.00000 0.00000 0.00022 0.00022 1.43234 D57 -0.67477 0.00000 0.00000 0.00023 0.00023 -0.67454 D58 1.50260 0.00000 0.00000 0.00018 0.00018 1.50278 D59 -0.58850 0.00000 0.00000 0.00018 0.00018 -0.58832 D60 -2.69541 0.00000 0.00000 0.00020 0.00020 -2.69520 D61 -0.73245 0.00000 0.00000 0.00021 0.00021 -0.73224 D62 -2.82355 0.00000 0.00000 0.00021 0.00021 -2.82334 D63 1.35273 0.00000 0.00000 0.00023 0.00023 1.35296 D64 -0.54118 0.00000 0.00000 -0.00025 -0.00025 -0.54143 D65 -2.59069 0.00000 0.00000 -0.00028 -0.00028 -2.59097 D66 1.66892 -0.00001 0.00000 -0.00030 -0.00030 1.66861 D67 2.33372 0.00000 0.00000 0.00000 0.00000 2.33372 D68 -0.83718 0.00000 0.00000 0.00001 0.00001 -0.83717 D69 -1.90582 0.00000 0.00000 0.00000 0.00000 -1.90581 D70 1.20647 0.00000 0.00000 0.00002 0.00002 1.20649 D71 0.10445 0.00000 0.00000 0.00004 0.00004 0.10449 D72 -3.06645 0.00000 0.00000 0.00005 0.00005 -3.06639 D73 1.55172 0.00000 0.00000 0.00024 0.00024 1.55195 D74 -0.52083 0.00000 0.00000 0.00030 0.00030 -0.52053 D75 -2.53752 0.00000 0.00000 0.00027 0.00027 -2.53724 D76 -0.53164 0.00000 0.00000 0.00031 0.00031 -0.53133 D77 -2.60419 0.00000 0.00000 0.00037 0.00037 -2.60382 D78 1.66231 0.00000 0.00000 0.00035 0.00035 1.66265 D79 -2.69107 0.00000 0.00000 0.00019 0.00019 -2.69088 D80 1.51956 0.00000 0.00000 0.00026 0.00026 1.51982 D81 -0.49712 0.00000 0.00000 0.00023 0.00023 -0.49689 D82 1.14995 0.00000 0.00000 0.00002 0.00002 1.14997 D83 -0.92684 0.00000 0.00000 0.00011 0.00011 -0.92673 D84 -2.95816 0.00000 0.00000 0.00020 0.00020 -2.95795 D85 1.84886 0.00000 0.00000 -0.00041 -0.00041 1.84845 D86 -2.37118 0.00000 0.00000 -0.00045 -0.00045 -2.37163 D87 -0.30969 0.00000 0.00000 -0.00052 -0.00052 -0.31021 D88 -0.54509 0.00000 0.00000 -0.00037 -0.00037 -0.54546 D89 1.45115 0.00000 0.00000 -0.00039 -0.00039 1.45075 D90 -2.80950 0.00000 0.00000 -0.00034 -0.00034 -2.80984 D91 1.50911 0.00000 0.00000 -0.00045 -0.00045 1.50866 D92 -2.77784 0.00000 0.00000 -0.00047 -0.00047 -2.77831 D93 -0.75530 0.00000 0.00000 -0.00042 -0.00042 -0.75572 D94 -2.75676 0.00000 0.00000 -0.00040 -0.00040 -2.75717 D95 -0.76053 0.00000 0.00000 -0.00043 -0.00043 -0.76096 D96 1.26201 0.00000 0.00000 -0.00038 -0.00038 1.26163 D97 -1.53079 0.00000 0.00000 -0.00074 -0.00074 -1.53153 D98 0.65529 0.00000 0.00000 -0.00073 -0.00073 0.65456 D99 2.71364 0.00000 0.00000 -0.00072 -0.00072 2.71292 D100 -0.94205 0.00000 0.00000 0.00018 0.00018 -0.94188 D101 1.12685 0.00000 0.00000 0.00016 0.00016 1.12701 D102 -3.06100 0.00000 0.00000 0.00018 0.00018 -3.06082 D103 -2.95056 0.00000 0.00000 0.00019 0.00019 -2.95036 D104 -0.88165 0.00000 0.00000 0.00018 0.00018 -0.88148 D105 1.21369 0.00000 0.00000 0.00020 0.00020 1.21388 D106 1.31553 0.00000 0.00000 0.00013 0.00013 1.31565 D107 -2.89876 0.00000 0.00000 0.00011 0.00011 -2.89865 D108 -0.80342 0.00000 0.00000 0.00013 0.00013 -0.80329 D109 1.33985 0.00000 0.00000 -0.00004 -0.00004 1.33981 D110 -0.87614 0.00000 0.00000 0.00002 0.00002 -0.87611 D111 -2.90145 0.00000 0.00000 -0.00002 -0.00002 -2.90147 D112 2.25246 0.00000 0.00000 0.00022 0.00022 2.25268 D113 -1.92780 0.00000 0.00000 0.00024 0.00024 -1.92756 D114 0.19431 0.00000 0.00000 0.00027 0.00027 0.19458 D115 -0.01941 0.00000 0.00000 0.00031 0.00031 -0.01910 D116 -3.13075 0.00000 0.00000 0.00030 0.00030 -3.13046 D117 -2.76409 0.00000 0.00000 -0.00005 -0.00005 -2.76414 D118 1.41466 0.00000 0.00000 -0.00012 -0.00012 1.41454 D119 -0.67968 0.00000 0.00000 -0.00010 -0.00010 -0.67978 D120 1.42709 0.00000 0.00000 -0.00002 -0.00002 1.42706 D121 -0.67735 0.00000 0.00000 -0.00009 -0.00009 -0.67744 D122 -2.77169 0.00000 0.00000 -0.00007 -0.00007 -2.77176 D123 -0.72834 0.00000 0.00000 -0.00012 -0.00012 -0.72846 D124 -2.83278 0.00000 0.00000 -0.00018 -0.00018 -2.83296 D125 1.35606 0.00000 0.00000 -0.00016 -0.00016 1.35590 D126 1.18386 0.00000 0.00000 -0.00008 -0.00008 1.18378 D127 -0.88447 0.00000 0.00000 -0.00004 -0.00004 -0.88452 D128 -2.92350 0.00000 0.00000 0.00007 0.00007 -2.92343 D129 2.45085 0.00000 0.00000 0.00037 0.00037 2.45121 D130 -0.75374 0.00000 0.00000 0.00024 0.00024 -0.75350 D131 -1.78614 0.00000 0.00000 0.00033 0.00033 -1.78581 D132 1.29245 0.00000 0.00000 0.00021 0.00021 1.29266 D133 0.28799 0.00000 0.00000 0.00026 0.00026 0.28825 D134 -2.91660 0.00000 0.00000 0.00014 0.00014 -2.91646 D135 1.44623 0.00000 0.00000 -0.00015 -0.00015 1.44608 D136 -0.60452 0.00000 0.00000 -0.00010 -0.00010 -0.60462 D137 -2.73934 0.00000 0.00000 -0.00009 -0.00009 -2.73943 D138 -0.60463 0.00000 0.00000 -0.00017 -0.00017 -0.60480 D139 -2.65538 0.00000 0.00000 -0.00012 -0.00012 -2.65551 D140 1.49299 0.00000 0.00000 -0.00012 -0.00012 1.49287 D141 -2.73838 0.00000 0.00000 -0.00016 -0.00016 -2.73854 D142 1.49405 0.00000 0.00000 -0.00011 -0.00011 1.49394 D143 -0.64077 0.00000 0.00000 -0.00011 -0.00011 -0.64087 D144 -0.48686 0.00000 0.00000 0.00021 0.00021 -0.48665 D145 -2.59804 0.00000 0.00000 0.00023 0.00023 -2.59781 D146 1.59296 0.00000 0.00000 0.00020 0.00020 1.59317 D147 -2.68127 0.00000 0.00000 0.00000 0.00000 -2.68127 D148 -0.58194 0.00000 0.00000 -0.00005 -0.00005 -0.58199 D149 1.44780 0.00000 0.00000 -0.00002 -0.00002 1.44779 D150 1.02396 0.00000 0.00000 0.00003 0.00003 1.02399 D151 3.08494 0.00000 0.00000 0.00009 0.00009 3.08503 D152 -1.11560 0.00000 0.00000 0.00004 0.00004 -1.11556 D153 3.06426 0.00000 0.00000 -0.00003 -0.00003 3.06423 D154 -1.15795 0.00000 0.00000 0.00003 0.00003 -1.15792 D155 0.92470 0.00000 0.00000 -0.00002 -0.00002 0.92468 D156 -1.11896 0.00000 0.00000 0.00001 0.00001 -1.11896 D157 0.94201 0.00000 0.00000 0.00007 0.00007 0.94208 D158 3.02466 0.00000 0.00000 0.00002 0.00002 3.02468 D159 0.84908 0.00000 0.00000 0.00039 0.00039 0.84946 D160 2.96594 0.00000 0.00000 0.00038 0.00038 2.96632 D161 -1.24816 0.00000 0.00000 0.00041 0.00041 -1.24775 D162 -2.46216 0.00000 0.00000 0.00004 0.00004 -2.46211 D163 -0.37781 0.00000 0.00000 0.00008 0.00008 -0.37773 D164 1.69515 0.00000 0.00000 0.00004 0.00004 1.69520 D165 1.76371 0.00000 0.00000 0.00000 0.00000 1.76371 D166 -2.43513 0.00000 0.00000 0.00003 0.00003 -2.43510 D167 -0.36217 0.00000 0.00000 0.00000 0.00000 -0.36217 D168 -0.39538 0.00000 0.00000 -0.00001 -0.00001 -0.39539 D169 1.68896 0.00000 0.00000 0.00003 0.00003 1.68899 D170 -2.52126 0.00000 0.00000 -0.00001 -0.00001 -2.52127 D171 3.10058 0.00000 0.00000 0.00017 0.00017 3.10075 D172 0.98448 0.00000 0.00000 0.00019 0.00019 0.98468 D173 -1.14241 0.00000 0.00000 0.00015 0.00015 -1.14227 D174 2.74555 0.00000 0.00000 -0.00007 -0.00007 2.74549 D175 -1.48345 0.00000 0.00000 -0.00011 -0.00011 -1.48356 D176 0.66585 0.00000 0.00000 -0.00010 -0.00010 0.66575 D177 3.10856 0.00000 0.00000 -0.00009 -0.00009 3.10847 D178 0.03034 0.00000 0.00000 0.00004 0.00004 0.03038 D179 3.13654 0.00000 0.00000 -0.00087 -0.00087 3.13567 D180 -1.05712 0.00000 0.00000 -0.00093 -0.00093 -1.05805 D181 1.05120 0.00000 0.00000 -0.00093 -0.00093 1.05026 D182 -2.56153 0.00000 0.00000 0.00006 0.00006 -2.56147 D183 1.60411 0.00000 0.00000 0.00008 0.00008 1.60419 D184 -0.49629 0.00000 0.00000 0.00011 0.00011 -0.49618 D185 1.68474 0.00000 0.00000 0.00008 0.00008 1.68482 D186 -0.43281 0.00000 0.00000 0.00010 0.00010 -0.43270 D187 -2.53321 0.00000 0.00000 0.00013 0.00013 -2.53307 D188 -0.51607 0.00000 0.00000 0.00002 0.00002 -0.51604 D189 -2.63361 0.00000 0.00000 0.00005 0.00005 -2.63357 D190 1.54917 0.00000 0.00000 0.00008 0.00008 1.54925 D191 -0.68514 0.00000 0.00000 -0.00005 -0.00005 -0.68519 D192 -2.74409 0.00000 0.00000 -0.00003 -0.00003 -2.74412 D193 1.48867 0.00000 0.00000 -0.00003 -0.00003 1.48864 D194 -1.41102 0.00000 0.00000 0.00002 0.00002 -1.41100 D195 1.70135 0.00000 0.00000 -0.00006 -0.00006 1.70129 D196 0.63356 0.00000 0.00000 -0.00001 -0.00001 0.63354 D197 -2.53726 0.00000 0.00000 -0.00010 -0.00010 -2.53736 D198 2.66053 0.00000 0.00000 -0.00001 -0.00001 2.66052 D199 -0.51028 0.00000 0.00000 -0.00010 -0.00010 -0.51038 D200 1.71737 0.00000 0.00000 0.00052 0.00052 1.71789 D201 -0.38441 0.00000 0.00000 0.00054 0.00054 -0.38387 D202 -2.46473 0.00000 0.00000 0.00055 0.00055 -2.46418 D203 -0.36151 0.00000 0.00000 0.00049 0.00049 -0.36102 D204 -2.46329 0.00000 0.00000 0.00052 0.00052 -2.46278 D205 1.73957 0.00000 0.00000 0.00052 0.00052 1.74010 D206 -2.45818 0.00000 0.00000 0.00057 0.00057 -2.45761 D207 1.72323 0.00000 0.00000 0.00059 0.00059 1.72382 D208 -0.35709 0.00000 0.00000 0.00059 0.00059 -0.35650 D209 1.12236 0.00000 0.00000 -0.00028 -0.00028 1.12209 D210 -0.98520 0.00000 0.00000 -0.00028 -0.00028 -0.98547 D211 -3.02405 0.00000 0.00000 -0.00033 -0.00033 -3.02438 D212 0.58767 0.00000 0.00000 -0.00058 -0.00058 0.58709 D213 2.72343 0.00000 0.00000 -0.00059 -0.00059 2.72284 D214 -1.51940 0.00000 0.00000 -0.00057 -0.00057 -1.51997 D215 -0.69941 0.00000 0.00000 -0.00044 -0.00044 -0.69984 D216 1.30756 0.00000 0.00000 -0.00038 -0.00038 1.30717 D217 -2.97463 -0.00001 0.00000 -0.00041 -0.00041 -2.97504 D218 1.39740 0.00000 0.00000 -0.00044 -0.00044 1.39696 D219 -2.87882 0.00000 0.00000 -0.00039 -0.00039 -2.87921 D220 -0.87782 0.00000 0.00000 -0.00042 -0.00042 -0.87824 D221 -2.78947 0.00000 0.00000 -0.00046 -0.00046 -2.78993 D222 -0.78251 0.00000 0.00000 -0.00041 -0.00041 -0.78292 D223 1.21849 0.00000 0.00000 -0.00043 -0.00043 1.21806 D224 -2.82456 0.00000 0.00000 0.00049 0.00049 -2.82407 D225 -0.70402 0.00000 0.00000 0.00050 0.00050 -0.70352 D226 1.38802 0.00000 0.00000 0.00048 0.00048 1.38850 D227 -0.94219 0.00000 0.00000 0.00011 0.00011 -0.94208 D228 1.11483 0.00000 0.00000 0.00012 0.00012 1.11495 D229 -3.07380 0.00000 0.00000 0.00008 0.00008 -3.07372 D230 -2.95315 0.00000 0.00000 0.00003 0.00003 -2.95312 D231 -0.89614 0.00000 0.00000 0.00005 0.00005 -0.89609 D232 1.19842 0.00000 0.00000 0.00001 0.00001 1.19843 D233 1.29224 0.00000 0.00000 0.00000 0.00000 1.29224 D234 -2.93393 0.00000 0.00000 0.00002 0.00001 -2.93392 D235 -0.83937 0.00000 0.00000 -0.00003 -0.00003 -0.83940 D236 1.16365 0.00000 0.00000 0.00003 0.00003 1.16368 D237 -1.05792 0.00000 0.00000 0.00011 0.00011 -1.05781 D238 -3.10471 0.00000 0.00000 0.00006 0.00006 -3.10466 D239 3.09088 0.00000 0.00000 0.00003 0.00003 3.09091 D240 -0.02207 0.00000 0.00000 0.00011 0.00011 -0.02195 D241 1.04178 0.00000 0.00000 0.00059 0.00059 1.04237 D242 3.13143 0.00000 0.00000 0.00056 0.00056 3.13199 D243 -1.06384 0.00000 0.00000 0.00059 0.00059 -1.06325 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004307 0.001800 NO RMS Displacement 0.000948 0.001200 YES Predicted change in Energy=-3.343394D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 09:28:17 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l9999.exe) 1\1\GINC-SWIIP33\Freq\RB3LYP\6-31G(d)\C27H38O24\DMENDIVE\27-Mar-2014\0 \\#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq \\GalacEster4b_Geom3_AM1_BOMD_S0_MxPts500_StpSz35000_Micro0_Seed1-0 in put0411.dat, no previous checkpoint file, 21/03/2014\\0,1\C,7.37951409 71,-0.1978790415,-0.7710014052\C,5.5561234427,0.7587604391,0.434839630 6\C,5.8086611995,2.0649884038,-0.3113018385\C,7.3416215287,2.261797004 8,-0.4022096995\C,8.0206783158,0.979671971,-0.7968392197\H,5.365599820 8,2.8842645814,0.2635257132\H,7.5277187918,3.0228118782,-1.1745782136\ H,9.0616208433,0.9928456421,-1.0973683677\H,6.0987999428,0.7611525802, 1.3888889326\O,6.0711552651,-0.3379758403,-0.3727737064\O,4.2068129463 ,0.5257522571,0.5957655476\O,5.1957781781,2.0778532926,-1.5864659607\H ,5.342807194,1.2082969054,-1.9937149103\O,7.8930452302,2.6597484703,0. 8548154921\H,7.6026399794,3.5698015632,1.0322609604\C,8.0365138629,-1. 4709208765,-1.1985941093\O,7.2117764629,-2.5245868107,-1.0516081089\O, 9.1700108321,-1.5373948942,-1.6233491914\C,7.7623982678,-3.8005361644, -1.4276252038\H,8.0355108185,-3.798979304,-2.4858866511\H,8.6491356876 ,-4.021371886,-0.8284906404\H,6.9713911671,-4.5233946239,-1.2308597659 \C,2.598885945,0.2195685227,2.3723497486\C,1.4367281845,-0.254576474,0 .3219824986\C,2.3072868885,-1.4994497192,-0.0410748567\C,3.3934165327, -1.7344912642,1.0353010602\C,3.8102860328,-0.3845052839,1.6369638844\H ,2.5432172254,-0.23914404,3.366365969\H,2.7934784312,-1.2883603031,-0. 9977525089\H,2.9206623818,-2.2986449092,1.854156703\H,4.6354729843,-0. 517550028,2.3424426269\H,1.9096581792,0.6356738454,-0.1084738576\O,1.3 552203852,-0.0986954157,1.7423316702\O,0.1550306467,-0.3263670149,-0.2 387324967\O,1.5370666736,-2.6756276061,-0.2663851733\H,1.4001849194,-3 .1324138511,0.5787234666\O,4.4605759229,-2.5384910189,0.6029435898\H,5 .0532879072,-2.0129163874,0.0327646483\C,2.7992711534,1.7301617255,2.5 985556217\O,1.7752453708,2.5271388137,2.3078664026\O,3.8447782888,2.14 02773063,3.0525459893\C,-2.0684795941,0.4491290611,0.2713712208\C,-3.6 069546213,-1.0121555742,-0.826157639\C,-3.0824214463,-2.0464643143,0.1 9686788\C,-1.5532063258,-2.0458797931,0.1993781085\C,-0.9985263373,-0. 6211494052,0.5557931958\H,-2.7586133186,0.4600726148,1.125694702\H,-3. 4260490545,-3.0368894853,-0.1339577017\H,-1.2176530087,-2.7492057849,0 .9785180748\H,-0.7501905599,-0.5736506976,1.6143443578\H,-3.6181550183 ,-1.4335700937,-1.8351439828\O,-2.786579008,0.1445173658,-0.9232139519 \O,-4.9104179764,-0.6823843277,-0.4075944502\O,-3.521991897,-1.7691007 592,1.5159200232\H,-4.4824808195,-1.6121145635,1.4722590434\O,-1.16753 87134,-2.4763981019,-1.0815259604\H,-0.190346681,-2.4406439025,-1.0956 318995\C,-1.4729134481,1.8448005764,0.1811778533\O,-2.0193553439,2.587 0783208,-0.784108896\O,-0.6335424546,2.2604914566,0.9571231344\C,-1.52 66430613,3.9400118859,-0.8950326934\H,-2.0788460148,4.3761583964,-1.72 64859582\H,-1.7151784962,4.4875074413,0.0310599691\H,-0.4541408002,3.9 328473582,-1.100804231\C,-7.2816575986,-0.4913476014,-0.8239895072\C,- 6.943518292,1.4395706309,0.5890399143\C,-5.8649503291,2.060009016,-0.3 42316779\C,-5.7500306375,1.277901629,-1.6594676327\C,-5.8547823,-0.225 9035698,-1.391173801\H,-7.9389094611,-0.7300321892,-1.665833356\H,-4.8 963495328,2.0412915588,0.1762821301\H,-6.6263009678,1.5451221944,-2.26 15696767\H,-5.7049064922,-0.7950494397,-2.3166772876\H,-6.482948428,0. 7928187769,1.3395147602\O,-7.8541051278,0.6370331979,-0.2000130807\O,- 7.6747155858,2.4018249363,1.2475802621\H,-7.7477196775,3.1587383034,0. 6374415878\O,-6.2336903089,3.4080184911,-0.6214365437\H,-5.7293372381, 3.6703314251,-1.4096131842\O,-4.6317429238,1.6951865811,-2.4182425109\ H,-3.8211290633,1.4438650025,-1.9301248242\C,-7.2411285053,-1.71151458 29,0.105557362\O,-7.2784516756,-2.8456173344,-0.6233062402\O,-7.155516 648,-1.6807972276,1.3126241127\H,0.9994563135,2.0343139548,1.957398817 9\C,-7.1803355078,-4.0692266206,0.1289695159\H,-8.0021592828,-4.142384 0552,0.8452306518\H,-7.2373445264,-4.8706963511,-0.6075292507\H,-6.231 0341321,-4.1100778463,0.6702940912\\Version=ES64L-G09RevD.01\HF=-2856. 9817806\RMSD=5.882e-09\RMSF=4.826e-06\ZeroPoint=0.702012\Thermal=0.752 9703\Dipole=0.8937741,-1.1959017,-1.1249911\DipoleDeriv=1.1717517,0.22 64969,-0.3167397,0.2405608,-0.212127,-0.1279996,-0.2964489,-0.1438913, 0.1297282,1.6818539,0.1488822,-0.5276387,-0.2804798,0.5304626,0.208184 2,-0.6125553,0.0485551,0.6467888,0.289819,-0.064142,0.1553341,0.037254 5,0.163104,-0.0217066,0.24947,-0.0229656,0.4796633,0.3943414,-0.001285 7,0.0987245,0.1503399,0.5902321,0.1384707,0.2136564,0.3074394,0.608154 8,-0.2149973,0.1807197,0.0353478,-0.1707607,-0.1126947,0.0283915,-0.02 47669,-0.0253189,-0.2149517,0.0184215,0.0640779,0.0048867,0.0719044,-0 .0265542,-0.0707465,-0.0227585,-0.0511191,-0.0100921,-0.0146081,-0.025 6544,0.021644,-0.0431349,-0.140657,0.0663744,0.0175442,0.009957,-0.096 233,0.0089417,0.0332778,0.0367939,0.0238261,0.0786979,-0.0009851,0.021 3073,0.018872,0.1204337,-0.0449104,-0.0138601,0.000764,0.0987267,0.029 2302,0.0150002,-0.0113461,0.0058462,-0.0697539,-1.5888034,-0.2607376,0 .4504641,0.319603,-0.593255,-0.1862531,0.6102543,-0.0442541,-0.5176901 ,-1.487158,-0.2696312,0.4558873,-0.4904662,-0.5561801,0.2003446,0.4833 876,0.1587773,-0.6044315,-0.6310484,-0.0690511,-0.1307868,-0.1222072,- 0.3112582,0.0816874,-0.1421224,0.1298415,-0.7300733,0.3167948,0.043543 ,0.0025607,0.0360095,0.1315572,-0.0794543,-0.0021771,-0.0642395,0.3132 777,-0.6397348,-0.2288711,-0.1365693,-0.2541255,-0.4754543,-0.1421145, -0.1730499,-0.2685035,-0.6814047,0.3194014,0.1716227,0.0144732,0.10933 47,0.144956,-0.0093262,-0.0158692,-0.0037719,0.2604931,1.2283969,0.267 9129,-0.2833529,-0.0007848,1.9243249,0.2421057,-0.3130261,0.1726379,0. 4542172,-0.6806913,-0.2887262,0.1066054,-0.0926469,-1.5995365,-0.16197 6,0.1382273,-0.0973707,-0.309897,-0.9957834,0.0471925,0.2429111,0.1995 299,-0.7422983,-0.1316216,0.2722965,-0.0856932,-0.4427925,0.3215871,-0 .1826821,-0.0357441,-0.1477299,0.8956572,0.1383039,-0.0351262,0.152166 6,0.31899,0.0490231,0.060861,0.0363522,0.0010752,-0.030632,0.0268934,0 .0338119,-0.0496225,-0.0906419,-0.0346891,0.0941567,-0.0559703,-0.0008 802,-0.0281776,-0.024662,-0.0733018,-0.0037277,-0.0020156,-0.0041643,- 0.0892243,0.0188158,-0.0450636,-0.0378112,-0.0015251,0.0229975,0.01672 52,0.0702728,0.7270256,0.135575,0.3317201,0.1608524,0.0755313,0.041507 3,0.3704492,0.1328289,0.4418342,1.5580693,-0.0586582,0.1108652,-0.1253 845,0.4307733,0.0705199,0.6599144,0.232295,0.8480967,0.3487641,0.25234 71,0.0537235,0.4366604,0.4894861,0.0686211,-0.1758109,0.1247875,0.1499 396,0.7563214,-0.2026704,-0.0790276,-0.3350798,0.4040753,0.1323235,-0. 0324577,-0.0051139,0.2739175,0.4082507,0.0348177,-0.1916004,0.4487715, 0.3387383,-0.2023911,-0.4475591,-0.2084681,0.4772223,-0.0355116,-0.032 8266,-0.0169832,-0.013796,0.0095014,0.0432158,-0.031292,0.0112165,-0.0 612659,-0.0018309,-0.0054806,0.0466638,-0.032463,-0.0104437,0.0066856, 0.0739334,0.0165924,-0.0597111,-0.0934984,-0.064497,0.0773994,-0.08999 02,-0.0360931,0.0671312,0.0556683,0.0505113,-0.0569456,-0.0905842,-0.0 031786,-0.0779379,-0.07744,0.0245763,0.0046851,0.0086606,0.0210633,-0. 0039422,-0.0337722,-0.0186537,0.0324446,-0.0849452,-0.0794026,0.034841 5,-0.0079332,-0.0026477,-0.0229349,-1.0309557,-0.0774557,-0.2565833,-0 .0785473,-0.5141636,-0.2297072,-0.5539741,-0.3064739,-0.9076684,-1.963 6763,-0.0072715,-0.1206384,-0.1339104,-0.3909193,-0.035099,0.0546912,- 0.0260838,-0.3727865,-0.9211094,-0.1462084,-0.1069654,-0.1489067,-0.76 30063,-0.1335203,-0.1429903,-0.1641504,-0.2353708,0.3721904,-0.0270215 ,0.0165443,-0.0514497,0.3207853,-0.0024852,0.044465,0.0631394,0.097443 6,-1.0551307,0.1963956,0.0793532,0.2464562,-0.5987886,-0.1264444,0.121 7965,-0.1632338,-0.4643703,0.5710721,0.0752909,-0.0934264,0.1296851,0. 3316501,0.0159865,-0.0915379,0.0504401,0.2638254,1.6587708,-0.0826968, 0.4210904,-0.3724396,1.1124249,0.1929309,0.4694979,0.1107679,0.4548684 ,-1.237776,0.2464838,-0.2500063,0.5523571,-0.6690777,0.0024989,-0.3216 175,0.0090806,-0.412002,-1.0950435,-0.0808913,-0.2406294,-0.2349924,-0 .6497516,-0.2389543,-0.2512157,-0.1293715,-0.542204,0.493278,-0.021461 7,0.1710971,0.0426861,0.0641716,0.0900473,0.5520152,0.2608428,0.427583 8,1.808567,0.1173059,0.1551853,0.2277068,0.7565511,0.1234893,-0.195256 8,0.0387305,0.2985163,0.3284741,0.0127818,-0.1103729,-0.0679133,0.3529 694,0.0204884,-0.1937752,0.0786086,0.4819563,0.3261256,-0.0219666,-0.0 701241,-0.0657302,0.437597,0.0788929,-0.1711004,0.1020856,0.521433,1.0 373137,-0.0304957,-0.0246881,0.1843152,0.1827745,0.0101829,-0.432873,- 0.0980304,0.1553401,-0.0265541,0.0216459,0.0272957,0.0380683,0.057238, -0.0084028,-0.0491601,-0.0758014,-0.0180011,-0.0483494,-0.0766521,-0.0 224012,-0.0656925,-0.141827,-0.0524699,-0.0095291,-0.0499517,-0.032580 5,-0.0552471,0.0646798,-0.0678084,0.0573205,-0.1267246,0.0751299,-0.04 12245,0.0726435,-0.1263141,0.0401634,0.014293,-0.0119515,0.0266009,0.0 213033,-0.0083325,0.0423236,-0.006486,-0.020514,-0.0446282,-0.03623,-0 .0593938,-0.0495852,-0.0228686,-0.0212251,0.0182087,-0.0502464,-0.0653 83,-1.2437628,-0.1574859,-0.2787029,-0.4387776,-0.7787587,-0.0713725,- 0.4386166,-0.0467484,-0.522172,-1.7371896,0.1474833,-0.2405507,0.42992 49,-0.5590993,0.0785482,-0.1508967,0.1237465,-0.468382,-0.5805265,0.00 10151,0.1552577,-0.0146856,-0.5611453,0.054584,0.1969841,0.0440258,-0. 6781744,0.3279369,0.0305928,0.0026811,-0.0030105,0.3148942,-0.0702378, -0.0000224,-0.0939293,0.3012647,-0.7780666,0.0725412,0.1201032,0.04720 37,-0.5968569,-0.1348933,0.1422367,-0.1735434,-0.6493303,0.6323627,-0. 0122472,0.0381196,-0.0232609,0.3413179,0.0310309,0.1198445,0.05354,0.2 737527,1.1117134,-0.0864582,0.5963952,0.1515487,1.2886512,-0.2106094,0 .7848043,-0.5990499,1.0378573,-0.6121784,0.0324973,-0.2414338,0.121027 1,-1.2322222,0.4394454,-0.4121895,0.5649451,-0.6959217,-1.1004078,0.03 36324,-0.4583458,-0.2804272,-0.658573,-0.1418764,-0.5573955,0.1192786, -0.7018926,0.2926015,0.1367271,-0.0465587,0.046104,0.8238944,-0.186927 3,-0.0162943,-0.1018216,0.2935436,0.0345084,0.0473544,-0.0741824,0.013 8874,0.0056588,0.0331647,-0.0621301,0.0682419,-0.0128034,0.060093,-0.0 191314,0.0468877,-0.0021943,-0.0406101,0.0160356,0.0375715,-0.0778069, -0.0385271,-0.0698817,-0.0511452,0.0552793,0.0382098,-0.020635,0.01603 84,0.0242739,-0.0104922,0.0625741,0.2888488,-0.2233285,-0.0756329,-0.1 030966,0.5992202,0.1947056,-0.0505923,0.2566819,0.2471849,0.8078392,0. 153394,-0.0287672,-0.0471122,1.1509085,0.3226706,-0.1992749,0.5481759, 0.7267156,0.3477957,-0.1291199,0.0815181,-0.1997847,0.596554,-0.112973 7,0.2805117,-0.0974296,0.1083938,0.5070733,0.0975762,-0.1583066,0.1365 192,0.3146919,-0.0380714,-0.3215437,-0.1162769,0.3476709,0.7174065,-0. 0390236,0.1739094,-0.3039709,0.2232856,0.0269216,0.505028,-0.1266522,0 .3903192,-0.0249388,-0.0015694,-0.0403955,-0.0157976,-0.0167362,-0.036 377,-0.0504673,-0.0543755,-0.038565,-0.1641589,0.0177088,-0.0749875,0. 007821,-0.0461801,0.0113074,-0.1103477,0.0295775,-0.0428977,-0.0798775 ,0.0135624,-0.0613969,0.0647098,0.0040954,0.0283391,-0.0653526,0.01139 51,-0.0052275,-0.025465,0.0579494,0.0484127,0.046748,-0.0559295,-0.080 8517,-0.0520371,-0.0419448,-0.0630823,-0.0235887,0.0014418,-0.0464756, 0.045449,-0.0220547,0.042114,-0.0490795,0.0268848,-0.0351252,-0.619517 4,-0.199763,-0.06137,-0.0520861,-1.0548765,-0.2311239,0.0867813,-0.418 6402,-0.5825569,-0.7339463,0.2285151,0.232484,0.201848,-0.7978456,-0.2 678811,0.2118132,-0.3186319,-0.4857351,0.4154153,-0.0005822,-0.0652139 ,-0.0183341,0.3241366,0.0298761,-0.0843008,0.066107,0.2449363,-0.48257 62,0.0669205,-0.08208,0.1411681,-0.9741184,0.0868654,-0.0683412,0.0595 55,-0.4063189,0.2505737,-0.0378305,0.1018505,-0.022611,0.3827752,-0.02 10265,0.0634527,0.0354675,0.2196767,-0.8895362,-0.1085959,0.2110018,-0 .0528525,-0.6406182,0.0558338,0.20086,0.0572493,-0.5711389,0.5271391,- 0.0452518,0.0676124,-0.1019383,0.3665259,-0.0380546,0.1340528,-0.02951 28,0.2683026,0.3386505,0.1259775,0.0353778,0.3564395,1.5988502,0.02837 94,0.0363873,0.5051062,1.0738677,-0.2941625,-0.0260151,-0.0285816,-0.2 550833,-1.6076449,-0.0945915,-0.0410066,-0.1717805,-0.5604714,-0.41624 98,-0.0764922,-0.017414,-0.1054539,-0.7294411,0.1159756,-0.0093739,-0. 1979725,-0.8695062,0.7738,-0.0738864,0.1931019,-0.0398446,0.3201469,0. 0589771,0.2676892,0.0174957,0.3903872,0.3243486,-0.0021321,-0.0006932, 0.1043809,0.806079,-0.0713422,-0.0174113,-0.2164887,0.3062538,-0.04301 ,-0.0250082,0.0682603,0.0170864,-0.0103812,-0.0120036,0.0787566,0.0863 89,0.0087611,0.0759963,-0.0003478,-0.0033718,-0.0193251,-0.0721808,-0. 0452965,-0.0151461,-0.0906037,-0.0162348,-0.079525,0.028347,-0.0613988 ,-0.0335279,-0.0144451,-0.0128345,-0.0619487,0.0599232,0.0205763\Polar =411.7445107,10.2348442,369.0971319,1.789461,8.3362906,274.4362739\PG= C01 [X(C27H38O24)]\NImag=0\\0.58486278,0.13333380,0.76717530,-0.132503 40,0.06583641,0.19209339,-0.04013369,0.02091796,0.02558579,0.55149134, 0.02526023,0.00848522,-0.00522340,0.07486732,0.44381240,0.01810982,-0. 00219719,-0.01307951,0.08374638,-0.06339673,0.57711793,0.00714699,-0.0 0110470,-0.00222693,-0.07545522,-0.00499831,-0.00091221,0.48334343,0.0 0276330,-0.00094368,0.00085102,-0.01963432,-0.15021675,0.03271722,-0.0 6242928,0.59197195,-0.00306838,-0.00105273,0.00084484,0.00660037,0.053 09973,-0.09927695,-0.03082844,0.07735003,0.53812450,0.02284356,-0.0115 4472,-0.00750080,-0.01180863,-0.01964432,0.00777049,-0.15566264,-0.005 17357,0.02855659,0.46237258,-0.00189936,-0.03218943,-0.00672231,-0.034 66082,0.00048439,0.00644172,-0.00696594,-0.09051698,0.00283186,-0.0000 6816,0.57115200,-0.00528711,-0.00052027,0.01039442,0.01831732,0.002846 98,0.00640642,0.03043133,0.00874904,-0.07190662,-0.03257426,-0.0576420 3,0.50360105,-0.19665353,-0.15692089,0.02312077,0.00329648,-0.00551401 ,-0.00484131,-0.02168623,0.03152925,0.01352689,-0.12404526,0.05407939, 0.02277804,0.68589479,-0.16454637,-0.41908126,-0.00513582,0.00243633,- 0.00091990,-0.00079479,0.00503371,0.00445438,0.00311173,0.04876977,-0. 17197833,-0.02098901,0.13149132,0.72308930,0.01683992,-0.00956928,-0.0 5874753,0.00000764,0.00466820,0.00301513,0.00465602,-0.00463806,-0.000 21519,0.02208223,-0.01563913,-0.07644031,-0.14048123,0.05344148,0.1937 9262,-0.00126531,-0.00034322,0.00043282,0.00211084,-0.00512637,-0.0024 7669,-0.09679523,0.08957209,0.06077637,-0.01566545,0.02606974,0.014587 16,-0.00585216,-0.00258799,0.00043642,0.10511158,-0.00278644,-0.000026 27,0.00090546,0.01315743,-0.02014763,-0.01611834,0.08227907,-0.2054478 3,-0.09940064,-0.00319923,0.00446404,0.00154815,-0.00125011,0.00090675 ,-0.00014717,-0.08865085,0.21700944,0.00150009,0.00017601,-0.00052061, -0.00596895,0.01006776,0.00954866,0.05649265,-0.09591625,-0.11266018,0 .00198342,-0.00449902,-0.00174863,-0.00010596,0.00018555,0.00008991,-0 .05466738,0.11106143,0.13579856,-0.00297129,0.00189455,0.00140948,-0.0 0568746,0.00334830,-0.00152806,-0.00962139,-0.02711806,0.02276263,-0.0 6061800,-0.03322335,0.03395993,0.00446162,0.01300678,-0.00998084,0.001 12544,0.00062966,-0.00011955,0.06477142,0.00527217,-0.00208666,-0.0016 8053,0.00062268,-0.00073439,-0.00024106,-0.00022211,-0.00154225,0.0038 1081,-0.03197048,-0.17905700,0.12271012,-0.00559156,-0.02410255,0.0168 6803,-0.00056209,0.00042387,-0.00002078,0.03448541,0.18986532,0.001557 17,-0.00180833,-0.00112544,0.00099816,-0.00221723,-0.00039173,0.001481 94,0.00623817,-0.00339848,0.03559806,0.11749801,-0.15637392,-0.0009719 9,-0.00648654,0.00899997,-0.00015851,-0.00004945,0.00017660,-0.0311230 0,-0.12775724,0.18601149,-0.01252892,0.00115196,0.00417583,0.00009628, 0.00029179,-0.00052912,0.00130392,0.00186585,0.00090931,-0.00809878,-0 .00107442,0.00132152,-0.32724984,-0.00932623,0.08497346,-0.00041055,-0 .00024342,0.00006542,0.00056120,-0.00004854,-0.00021275,0.34408532,-0. 02676133,0.00522795,0.00896580,0.00124750,-0.00221791,-0.00097826,0.00 008229,-0.00508390,-0.00267421,0.02674816,0.00434624,-0.00648818,-0.00 336363,-0.05578234,-0.00144635,0.00155323,0.00040547,-0.00016117,-0.00 065087,0.00125328,0.00063397,0.00734717,0.05442825,0.00101911,0.002551 82,0.00028509,-0.00065165,-0.00034655,-0.00001737,0.00018827,-0.001116 83,0.00032340,0.00560981,0.00224262,-0.00002711,0.08567827,-0.00163559 ,-0.05821482,0.00016454,-0.00011121,0.00008311,-0.00025993,-0.00068523 ,0.00028966,-0.09236967,0.00018829,0.05046844,0.00500636,0.00178419,0. 00006996,-0.10829013,0.00023039,-0.10438274,0.00473435,0.00046008,0.00 246512,0.00037506,0.00065323,0.00077855,0.00004557,-0.00087736,-0.0014 1846,-0.00002026,-0.00018321,-0.00031419,0.00004020,-0.00006614,-0.000 31745,-0.00007712,-0.00002576,-0.00009444,0.12910966,-0.00489304,-0.00 057457,0.00046109,0.00144866,-0.05432295,0.01588913,0.01359558,0.00568 067,0.02239683,0.00085905,0.00083333,0.00067381,0.00034532,0.00044964, 0.00014567,0.00033849,0.00055247,-0.00098271,0.00010218,0.00031809,-0. 00012379,-0.00002712,0.00017599,0.00006284,-0.00206608,0.06102054,-0.0 0433869,-0.00082733,0.00099179,-0.10875491,0.01129467,-0.24888844,-0.0 0773967,0.00068444,-0.01231469,-0.00054923,-0.00024428,-0.00195724,0.0 0063893,0.00059933,0.00013750,0.00010664,0.00062193,0.00052833,-0.0000 9787,-0.00005426,0.00019725,0.00000150,0.00006258,-0.00000820,0.113569 57,-0.00308764,0.26979891,-0.24416423,-0.04548817,0.05269264,-0.053376 46,-0.00476300,0.00739827,-0.00269062,0.00439258,-0.00033251,-0.009604 25,0.01414592,0.00268309,-0.04486917,-0.01766626,0.01710920,0.00169820 ,0.00111060,-0.00031014,0.00170151,-0.00171632,-0.00153264,0.00266973, -0.00485586,0.00203575,0.00424023,-0.00190485,0.00114400,0.42148304,-0 .02567911,-0.10708648,-0.01135111,-0.03018492,-0.12859777,-0.03448703, 0.01727663,-0.04494991,-0.02890347,0.00648352,0.00228562,-0.00117161,- 0.04124380,0.00370792,0.00987509,-0.00260347,-0.00677536,0.00558779,-0 .00040576,0.00120287,0.00083509,-0.00211682,-0.00478239,-0.00211631,0. 00505531,-0.01116096,-0.01202924,0.02106566,0.29298155,0.06859883,-0.0 0644001,-0.06683929,-0.01895422,-0.04082725,-0.09077615,-0.00175185,0. 00052022,0.00108489,0.00272099,-0.00321553,-0.00882736,0.01029601,0.00 344987,0.00454320,-0.00032235,0.00160813,0.00033308,-0.00072561,0.0014 7555,0.00107741,0.00233674,-0.00071490,0.01046074,0.01592298,-0.035509 41,-0.01946569,-0.12945998,0.08685006,0.17011400,0.00757618,0.00940224 ,0.00075916,-0.24597295,-0.03060251,-0.03050910,-0.02297861,-0.0081328 1,0.00575767,0.00255978,-0.00154913,0.00296239,-0.00051890,-0.00059132 ,0.00022152,0.00059330,0.00020897,-0.00041024,-0.00167637,-0.00068036, 0.00007924,-0.00012432,-0.00030172,-0.00003601,-0.03765971,-0.00491308 ,0.00330335,-0.05378651,0.01850580,0.02915538,0.46273828,0.00036109,-0 .00132870,-0.00170810,-0.03898754,-0.07923091,0.01588893,-0.03784583,- 0.00599401,0.00341524,0.00353946,-0.00599879,0.00519377,0.00076766,-0. 00031402,-0.00064116,-0.00005735,0.00213964,-0.00026124,-0.00266528,-0 .00020126,0.00036958,-0.00004586,0.00042602,0.00013210,-0.00537489,0.0 0411821,0.00191437,0.03088709,0.01072295,-0.00429141,0.07434480,0.2157 2026,-0.00172375,-0.00511906,0.00080744,0.01154947,0.02680505,-0.08188 625,0.02759709,0.00553937,-0.00246216,-0.00159577,0.00415049,-0.005086 76,0.00083784,0.00051738,-0.00026341,-0.00047722,-0.00041198,0.0006319 7,0.00193337,0.00022943,-0.00010303,0.00010928,0.00014276,-0.00006587, -0.02443447,-0.00192544,0.00670035,0.03680505,-0.00314028,-0.00473622, -0.06989654,-0.12610616,0.25731543,-0.00494006,0.00044500,0.00066490,- 0.00441265,0.00255945,-0.00348665,-0.09739570,0.02010250,-0.05840705,- 0.01074442,-0.00192162,-0.03995073,0.00213767,0.00061806,-0.00014299,0 .00687371,-0.00265173,0.00331197,0.00379669,0.00101029,-0.00048168,-0. 00008333,0.00016696,0.00028325,0.00057737,-0.00116955,0.00023969,0.004 69632,-0.00223075,-0.00041178,0.00326694,0.00022575,0.00165519,0.12982 798,-0.00447213,-0.00040288,0.00134730,0.01658925,0.00020968,0.0299921 3,0.00086125,-0.09636295,-0.02799138,-0.00133056,0.00240443,-0.0055107 8,-0.00074187,0.00004326,-0.00006106,-0.01557437,0.00322851,-0.0277048 1,0.00165298,0.00052078,-0.00130693,-0.00019162,0.00046233,-0.00002358 ,-0.00163647,-0.00590361,0.00294901,0.00439083,0.00164087,0.00313446,- 0.00018391,0.00093761,-0.00013012,-0.08419471,0.49127403,0.00134474,0. 00079235,-0.00013992,-0.01888719,0.00167647,-0.04353026,-0.07424294,0. 01627888,-0.20116956,-0.01011542,0.00069003,-0.01451191,-0.00108704,-0 .00133888,0.00115643,-0.01368088,-0.00195005,-0.02774266,0.00009864,-0 .00136393,0.00191595,-0.00043499,0.00065164,0.00014256,0.00154415,0.00 610034,-0.00107556,0.00081431,-0.00040690,0.00499581,0.00113398,0.0004 7082,0.00194010,0.09616829,0.16670655,0.38274858,0.00041113,0.00113320 ,-0.00113443,0.00421036,0.00026878,-0.00098274,-0.00071020,-0.01792247 ,-0.00985733,0.00027041,-0.00178234,-0.00293007,-0.00068744,-0.0005226 8,0.00041410,-0.00013269,0.00056273,-0.00025383,-0.00013324,-0.0003108 7,-0.00007441,0.00002698,-0.00001255,0.00018186,-0.00023943,0.00028016 ,-0.00002704,-0.00199309,0.00052511,0.00111191,-0.00105612,-0.00002694 ,-0.00080496,-0.02407137,0.08683923,0.02201282,0.02584618,0.00559110,- 0.00009033,-0.00021234,0.00002381,0.00253164,0.00492018,0.00193205,-0. 00003438,0.00220687,-0.00078308,0.00012988,0.00011084,-0.00069087,-0.0 0039225,0.00036462,-0.00077479,0.00146822,0.00142046,-0.00015445,-0.00 042331,-0.00014230,0.00003266,-0.00022124,0.00000904,0.00013450,-0.000 62006,-0.00030596,-0.00358587,0.00076522,-0.00197670,0.00045086,-0.000 32176,-0.00046638,0.06734906,-0.40157304,-0.18743985,-0.06977602,0.399 09950,-0.00504841,-0.00011963,0.00083811,0.00178808,-0.00195931,-0.002 72974,0.00699485,-0.03935046,-0.02509067,-0.00013843,-0.00068396,0.000 14172,0.00036543,0.00037285,-0.00020460,-0.00442942,0.00075508,-0.0062 2335,-0.00007580,0.00026888,0.00009665,0.00008046,0.00019067,0.0000977 2,-0.00022333,-0.00086706,0.00073584,0.00371909,-0.00070161,0.00213984 ,-0.00083116,-0.00015757,0.00090552,0.00500568,-0.13984437,-0.10532194 ,-0.00837585,0.18047571,0.13454075,-0.00447061,0.00154553,0.00110360,0 .00093612,0.00323885,0.00121761,-0.00914101,-0.00869144,-0.03630343,-0 .09227619,0.01063028,-0.04408734,0.01093024,0.00204399,0.01018543,0.00 427526,-0.00005550,-0.00107422,0.00331616,0.00019014,-0.00387789,0.000 75456,-0.00136838,-0.00040004,-0.00077337,-0.00038302,-0.00060504,0.00 369798,-0.00225035,-0.00162407,-0.00099881,-0.00107734,0.00054629,-0.0 1160043,-0.00423461,-0.00544228,-0.00119229,0.00076408,-0.00007193,0.1 5563658,0.00653034,-0.00123079,-0.00158773,0.00225358,-0.00145293,0.00 031292,-0.00279542,-0.00085217,-0.00881873,-0.01825527,-0.09428061,-0. 05360214,-0.01401063,-0.01992011,-0.03784348,-0.00028156,0.00123955,0. 00142922,0.00890978,0.01226834,0.01264138,0.00002347,0.00083666,0.0008 2263,-0.00078465,-0.00030628,-0.00068838,-0.00397553,0.00090344,-0.000 33705,-0.00133536,0.00004514,0.00017389,-0.00156371,0.00146641,-0.0010 6958,0.00034155,0.00004097,0.00050664,-0.12853906,0.53030494,0.0055023 2,0.00150894,-0.00238137,-0.00026598,0.00054187,-0.00473271,-0.0083118 0,-0.00843067,-0.01327779,-0.06703358,-0.00049277,-0.17921360,-0.00434 034,-0.02034749,-0.01594126,0.00035801,0.00192898,0.00103991,-0.017622 68,-0.01263249,-0.03788547,0.00039609,0.00080995,0.00097103,0.00040771 ,-0.00112228,0.00121736,-0.00403354,0.00076590,0.00241828,-0.00083188, -0.00095060,0.00246320,-0.00470673,-0.00129466,0.00013179,0.00019372,0 .00056499,0.00040657,0.08472940,0.13228219,0.28975980,0.00061834,-0.00 002363,-0.00004227,-0.00047240,-0.00089859,0.00042169,0.00173484,-0.00 302080,-0.00270547,0.00185124,-0.01734852,-0.00664254,-0.00045180,-0.0 0040497,-0.00078299,-0.00160003,0.00073499,0.00019832,0.00051976,0.000 54415,-0.00054802,0.00001055,-0.00005454,-0.00023038,0.00007095,-0.000 07351,-0.00013109,-0.00021210,0.00074789,0.00018378,0.00025910,0.00035 309,-0.00014354,-0.00010710,0.00081542,0.00115012,0.00010817,0.0000311 7,0.00018247,-0.05936842,0.15269925,0.01534761,0.05706782,0.00201692,0 .00126031,-0.00091667,0.00023263,-0.00116248,0.00014165,-0.00066163,-0 .00054324,0.00046917,0.00710547,-0.00997669,0.00463097,-0.00196692,-0. 00224827,-0.00366475,-0.00100978,0.00026378,-0.00011405,0.00044582,0.0 0218574,0.00117425,0.00004657,0.00004310,0.00004257,-0.00020692,-0.000 28169,-0.00002526,-0.00154625,0.00047076,0.00034749,0.00022919,0.00046 118,-0.00021180,0.00098922,0.00078019,0.00106564,0.00008850,-0.0001737 1,0.00014455,0.12783331,-0.42950501,-0.09324359,-0.13380268,0.43838233 ,0.00168735,-0.00089546,-0.00057227,0.00024316,-0.00062538,0.00005135, -0.00065388,0.00035940,0.00055478,0.01161475,-0.04147002,-0.01311608,- 0.00428916,-0.00230110,-0.00610910,-0.00061720,0.00004957,0.00057703,0 .00122475,0.00040492,0.00118830,0.00012036,0.00009121,0.00012236,-0.00 016157,0.00004271,0.00022489,-0.00093560,0.00063227,-0.00009485,0.0003 7255,0.00037014,-0.00027486,0.00081498,0.00057739,0.00018878,0.0000725 8,-0.00010284,0.00007314,-0.00306580,-0.04677433,-0.04536695,-0.006172 33,0.08988095,0.06165672,-0.09118130,0.02449774,0.00934842,-0.00230070 ,-0.00398596,-0.00186280,-0.00052999,0.00078543,0.00016755,-0.00351190 ,-0.00430377,0.00501124,0.01857565,-0.00233444,-0.00482679,-0.00002207 ,-0.00012276,0.00003562,0.00098340,-0.00174035,-0.00086194,-0.00207777 ,-0.00317995,-0.00139483,0.00020204,0.00019518,0.00021744,-0.02907079, 0.02700254,0.01691914,-0.00172327,0.00028011,0.00097064,0.00024651,-0. 00025362,0.00003992,-0.00025518,0.00027203,-0.00021801,-0.00040073,-0. 00030091,-0.00062026,0.00018266,0.00019387,-0.00010566,0.90791639,0.06 008045,-0.16781516,-0.03654960,0.00259237,-0.00235877,-0.00302731,0.00 214760,0.00029360,0.00079543,0.00092610,-0.00395165,-0.00413819,0.0001 5483,-0.03320939,-0.00658196,-0.00057932,0.00011332,-0.00000786,-0.000 72799,0.00139278,0.00119406,0.00002489,-0.00038884,0.00032390,-0.00000 771,0.00027002,-0.00033632,-0.00569313,0.00721619,0.00561654,-0.007194 13,-0.00166427,0.00353493,-0.00272475,0.00007113,-0.00073220,0.0019749 9,0.00048130,0.00071848,-0.00065117,0.00194319,0.00219622,-0.00032138, 0.00026692,0.00007545,-0.01301677,0.59008029,0.01377805,-0.02443491,-0 .08181115,0.00264874,0.00001394,0.00130288,0.00115242,-0.00012476,-0.0 0019774,0.00543190,-0.00481426,0.00975587,-0.00406744,-0.00234174,0.00 333653,-0.00004163,-0.00002766,0.00005709,0.00045125,-0.00104325,-0.00 089464,-0.00094547,0.00186100,-0.00497319,-0.00018798,0.00035643,-0.00 020069,0.00959196,-0.00690868,-0.00545644,-0.00055754,-0.00088039,-0.0 0001400,-0.00074822,-0.00002207,-0.00075421,0.00026472,0.00026169,0.00 049223,-0.00127580,0.00437307,0.00123780,-0.00018973,0.00036611,0.0010 5267,-0.26306727,0.06208229,0.29931579,0.00632509,0.00059793,0.0005238 5,0.00043346,-0.00002958,-0.00043836,-0.00052971,-0.00018881,0.0000590 0,0.00000516,0.00121124,0.00001553,-0.00032007,0.00350851,0.00103385,0 .00015645,0.00012195,-0.00007037,0.00004482,0.00003796,-0.00008811,0.0 0036005,0.00107217,0.00026113,-0.00010091,0.00003321,0.00014617,0.0025 8873,0.00560023,0.00028856,0.00086273,0.00045175,-0.00035043,0.0005941 3,0.00023995,0.00004122,-0.00035801,-0.00032658,0.00005488,0.00040741, -0.00018363,-0.00019145,-0.00005008,-0.00007672,-0.00000214,-0.1628714 9,-0.05854701,0.02844185,0.33083943,-0.02727302,-0.05211977,0.00092624 ,-0.00471046,0.00096603,0.00321293,-0.00123769,-0.00036030,-0.00107924 ,-0.00262255,0.00147622,0.00206223,0.00908100,-0.00214959,-0.00316699, 0.00032246,-0.00023977,0.00007470,0.00049891,-0.00106965,-0.00048513,0 .00032809,0.00105772,0.00044257,0.00020099,-0.00033923,-0.00000794,0.0 0590181,-0.00624335,-0.00408252,0.00378268,0.00144862,-0.00172681,0.00 147569,-0.00001336,0.00061563,-0.00098492,-0.00011582,-0.00049944,0.00 030301,-0.00169826,-0.00160248,0.00014397,-0.00005655,-0.00014765,-0.0 8293886,-0.22255960,0.00669318,0.05255334,0.51671863,-0.00345730,-0.00 884919,0.00770918,-0.00088989,0.00031924,0.00027839,-0.00013385,-0.000 03784,-0.00023009,-0.00062022,0.00025310,-0.00035548,0.00169892,-0.001 92191,0.00030149,0.00000554,-0.00005590,0.00003575,-0.00000129,-0.0000 9399,0.00008399,-0.00002531,-0.00026979,0.00006459,0.00004566,-0.00002 875,0.00002645,0.00014539,-0.00295817,0.00044205,0.00024385,0.00002892 ,0.00006907,0.00011931,-0.00006493,0.00029113,-0.00005899,-0.00002846, -0.00022775,0.00001700,-0.00044359,-0.00010293,0.00004996,0.00001070,- 0.00008770,0.02521314,-0.00186069,-0.07032602,-0.08431149,0.04303304,0 .11308550,-0.02944546,0.02336028,0.01990354,0.00111509,-0.00206017,-0. 00240816,0.00026785,-0.00034765,0.00029174,0.00165090,-0.00018372,-0.0 0127575,-0.00471446,-0.00757825,0.00025171,0.00003322,0.00021573,-0.00 010183,-0.00028872,0.00059570,0.00039061,0.00070406,0.00215432,-0.0001 5563,0.00000749,0.00011554,0.00005573,-0.00173352,0.00651605,0.0042724 1,-0.00192254,0.00016859,0.00102381,-0.00025957,0.00033392,-0.00031191 ,0.00022621,-0.00018081,0.00042881,0.00018640,0.00087976,0.00058127,-0 .00022510,-0.00003255,0.00015359,-0.64630342,0.04311486,0.21554608,-0. 06916764,-0.04841952,0.02849224,0.75107992,0.02643556,0.00358117,-0.01 090507,-0.00155829,0.00245106,0.00252452,-0.00053816,-0.00047257,-0.00 077417,0.00044479,0.00234075,0.00109202,0.00176154,-0.00203110,-0.0011 8510,0.00025746,-0.00010269,0.00003195,0.00011262,-0.00040460,-0.00021 496,0.00202572,-0.00035282,-0.00067483,0.00003882,-0.00024537,-0.00008 228,0.00718840,-0.00681550,-0.00560003,0.00306077,0.00045950,-0.001571 32,0.00076523,-0.00008490,0.00043996,-0.00052727,-0.00002852,-0.000371 75,-0.00000539,-0.00072802,-0.00082823,0.00011847,-0.00005367,-0.00000 800,0.04603187,-0.11542990,-0.02255739,-0.05477575,0.00383812,0.016463 09,-0.02680410,0.10829305,0.02043502,-0.01041759,0.00726427,-0.0009188 9,0.00106067,0.00146228,-0.00032476,-0.00007998,-0.00041136,-0.0009485 3,0.00113183,-0.00078638,0.00193444,0.00193791,0.00038331,0.00003828,- 0.00006957,0.00004493,0.00005509,-0.00010967,0.00000298,-0.00005025,-0 .00064743,-0.00042685,0.00001756,-0.00010837,0.00001960,0.00280220,-0. 00367539,-0.00015723,0.00119163,0.00015855,-0.00057356,0.00022728,-0.0 0010640,0.00048310,-0.00006428,0.00005121,-0.00037978,0.00015161,-0.00 083461,-0.00023190,0.00012207,-0.00006249,-0.00017157,0.21643785,-0.02 168582,-0.15550611,0.02742087,0.01417709,0.02012047,-0.26662906,0.0207 3960,0.13322825,-0.00347137,-0.00483085,0.00287442,-0.00002856,0.00028 699,0.00023676,-0.00011062,0.00004583,-0.00004719,-0.00043502,0.000194 79,-0.00001730,0.00127810,-0.00095796,-0.00052225,0.00003639,-0.000012 46,-0.00001006,0.00002843,-0.00009238,-0.00000313,0.00006641,0.0000911 9,0.00016858,-0.00000303,-0.00000998,0.,0.00020078,0.00052972,-0.00012 493,0.00019195,-0.00005741,-0.00015976,0.00007953,-0.00004509,0.000059 84,-0.00006295,0.00003195,-0.00005833,-0.00000632,-0.00031714,-0.00022 190,0.00003643,0.00000106,-0.00004622,0.01886305,-0.01719878,-0.008677 63,-0.10795023,0.05572836,0.02254024,-0.00554445,-0.00283191,-0.000664 97,0.60136430,-0.00238170,0.00204667,0.00048970,0.00237465,-0.00098292 ,-0.00171934,0.00011948,0.00019677,0.00048395,0.00028048,-0.00090738,- 0.00040462,-0.00058260,-0.00062175,-0.00003078,-0.00007760,0.00017154, -0.00006347,-0.00005744,0.00022478,0.00010163,-0.00016775,-0.00018140, -0.00012181,-0.00011142,0.00016821,0.00007615,-0.00174420,0.00266246,0 .00155297,-0.00157191,-0.00040653,0.00072975,-0.00038484,0.00015601,-0 .00024689,0.00031096,-0.00015253,0.00023797,0.00003660,0.00057827,0.00 050795,-0.00011525,0.00000630,0.00001533,-0.00966341,-0.06693103,-0.00 625680,0.03082407,-0.15902952,-0.02413134,0.01567570,0.00560288,-0.003 98421,0.07353132,0.48549214,0.00346078,0.00114454,0.00538591,0.0004559 3,-0.00024802,-0.00016783,0.00014663,-0.00002555,0.00015309,-0.0000424 6,0.00019593,-0.00080425,-0.00060110,0.00010793,0.00037179,-0.00002863 ,0.00001981,-0.00001317,-0.00009430,0.00022436,0.00011629,0.00005371,- 0.00011539,0.00025204,-0.00002639,0.00003645,-0.00000503,-0.00049572,- 0.00003815,0.00003531,-0.00031902,-0.00003616,0.00008079,-0.00011652,0 .00003395,-0.00018802,0.00004636,-0.00001415,0.00012599,0.00005502,-0. 00009196,0.00003796,-0.00003071,-0.00001415,-0.00004444,-0.00755547,-0 .00321149,0.00338690,0.01885520,-0.03255654,-0.07834519,0.00186518,0.0 0270575,-0.00655542,0.01016196,-0.04258535,0.59141696,-0.00005926,0.00 026260,0.00008735,0.00018257,-0.00009787,-0.00018981,0.00003030,0.0000 2053,0.00008698,0.00004794,-0.00008243,-0.00001112,-0.00012982,0.00001 421,-0.00001080,-0.00001068,0.00001625,-0.00001188,-0.00000173,0.00002 249,0.00000706,-0.00001762,-0.00004062,-0.00003683,-0.00000420,0.00001 174,0.00000172,-0.00021775,0.00029977,0.00012716,-0.00014185,-0.000020 84,0.00005704,-0.00005288,0.00001363,-0.00005983,0.00003492,0.00000209 ,0.00005223,-0.00001005,0.00005936,0.00004279,-0.00000624,0.00000124,0 .00000479,-0.00000522,-0.00297366,-0.00054540,-0.00473824,0.00830572,0 .01404413,0.00035314,0.00100704,0.00013695,-0.06729583,-0.00326105,0.0 6033319,0.06721947,0.00048463,-0.00045995,0.00107776,-0.00033298,0.000 12737,0.00023671,-0.00002031,-0.00002759,-0.00008397,-0.00014191,0.000 16980,-0.00008033,0.00020462,0.00000139,0.00002742,0.00001147,-0.00002 421,0.00001464,0.00000103,-0.00001743,-0.00000204,0.00001345,-0.000019 60,0.00005807,0.00001762,-0.00002242,-0.00000930,0.00003776,-0.0003486 1,-0.00009379,0.00018906,0.00006119,-0.00008846,0.00005566,-0.00001992 ,0.00004835,-0.00003869,0.00000811,-0.00005392,0.00001802,-0.00013186, -0.00007399,0.00001173,-0.00000704,-0.00002090,0.00667884,0.00453712,- 0.00371834,0.01058349,-0.01568791,-0.03695309,-0.00288487,0.00013915,0 .00118812,-0.00512566,-0.05080423,0.01716143,-0.00352026,0.05853088,-0 .00018652,-0.00020086,-0.00037639,-0.00013599,0.00006476,0.00009361,-0 .00000973,0.00000431,-0.00004888,-0.00003180,0.00001882,-0.00000470,0. 00009920,0.00003249,0.00002300,0.00000178,-0.00001130,0.00000795,0.000 00121,-0.00001727,-0.00000203,0.00000267,-0.00001270,0.00002023,0.0000 0505,-0.00000067,0.00000180,-0.00002366,-0.00014960,0.00003624,0.00006 462,-0.00000266,-0.00000941,0.00001902,-0.00001949,0.00004625,-0.00001 039,0.00000902,-0.00003690,-0.00000423,-0.00003645,-0.00001066,0.00000 855,0.00000364,-0.00000350,0.00436808,0.00314939,-0.00041118,0.0034617 0,-0.01130825,-0.00289911,-0.00194553,0.00100224,0.00113855,0.06080984 ,0.00913001,-0.30795751,-0.07089614,-0.00477803,0.32857626,-0.00013789 ,0.00036123,-0.00028728,0.00022693,-0.00011967,-0.00020970,0.00000279, 0.00002922,0.00004120,0.00001967,-0.00005877,-0.00008822,-0.00008818,- 0.00002231,0.00009526,-0.00000607,0.00001857,-0.00000492,-0.00001064,0 .00002291,0.00001222,0.00000031,-0.00003153,0.00000851,-0.00001220,0.0 0003165,0.00002137,-0.00011361,0.00025480,0.00025256,-0.00013530,-0.00 003334,0.00009519,-0.00001744,0.00001284,-0.00000453,0.00001937,-0.000 02361,0.00001321,0.00001618,0.00004396,0.00005858,-0.00001061,-0.00000 203,-0.00000238,-0.00170898,-0.00403802,0.00075916,-0.00884327,0.01354 475,-0.00092178,0.00127841,0.00004508,-0.00035868,-0.22775859,0.037137 70,-0.12420887,0.00814657,-0.00301569,0.00484999,0.24445236,-0.0004191 6,-0.00018766,-0.00112958,-0.00036878,0.00013552,0.00023516,-0.0000307 3,-0.00002184,-0.00005797,-0.00003062,0.00001754,0.00023775,0.00021118 ,0.00007205,-0.00009194,0.00000848,-0.00002334,0.00000999,0.00002813,- 0.00006814,-0.00004154,-0.00001485,-0.00001167,-0.00003286,0.00002678, -0.00003451,-0.00001939,0.00004329,-0.00023864,-0.00011151,0.00017764, 0.00006045,-0.00008263,0.00004700,-0.00001402,0.00003124,-0.00003610,0 .00001837,-0.00003336,-0.00002377,-0.00002602,-0.00006527,0.00001424,0 .00000264,0.00000618,0.00862923,0.00431782,-0.00071899,0.02926327,-0.0 2398761,0.01482180,-0.00336996,0.00050353,0.00107809,0.03052051,-0.057 03403,0.02322798,0.00002907,0.00179997,0.00198890,-0.04820594,0.067683 60,-0.00011191,0.00001542,-0.00055457,-0.00011528,0.00004584,0.0000911 5,-0.00003033,-0.00001606,-0.00004407,-0.00001149,0.00003094,0.0000852 9,0.00006544,-0.00001536,-0.00004301,0.00000820,-0.00000665,0.00000540 ,0.00000905,-0.00002663,-0.00001635,0.00000492,0.00003412,-0.00000149, 0.00000651,-0.00001585,-0.00000538,0.00019018,-0.00013643,-0.00010388, 0.00009438,0.00003120,-0.00004428,0.00003653,0.00000153,0.00003024,-0. 00002101,-0.00000519,-0.00002621,0.00000835,-0.00000879,-0.00002569,0. 00000082,-0.00000321,0.00000239,-0.00103305,0.00041191,0.00142699,0.01 216699,-0.00422595,0.00919941,0.00069924,-0.00138456,-0.00023469,-0.12 594267,0.02839491,-0.14171556,-0.02640729,0.00510150,-0.01604649,0.133 64308,-0.02613387,0.14295308,0.00071896,0.00046595,-0.00009159,-0.0000 2948,0.00002380,0.00003929,0.00001051,-0.00001372,-0.00000879,0.000044 18,0.00006554,-0.00001613,-0.00016958,0.00012153,0.00007908,0.00000033 ,-0.00000445,0.00000142,-0.00000717,0.00001133,0.00000114,0.00001957,0 .00001538,0.00000418,-0.00000012,-0.00000462,-0.00000404,0.00004382,-0 .00015787,-0.00007358,0.00001476,-0.00000540,-0.00001786,0.00000157,-0 .00000651,-0.00000030,-0.00000210,0.00000679,-0.00000103,-0.00000106,- 0.00000683,-0.00000809,0.00000289,-0.00000006,0.00000366,-0.00324236,0 .00305959,0.00166200,0.01277441,0.01728883,-0.00228499,0.00153584,-0.0 0195004,-0.00058309,-0.20974308,-0.14210704,0.03800352,-0.00348558,-0. 00287376,-0.00032099,-0.01549822,-0.01621620,0.00682804,0.21696131,-0. 00180086,-0.00099684,0.00043524,-0.00034323,0.00011523,0.00021743,-0.0 0007317,-0.00001698,-0.00006141,-0.00020121,0.00009548,0.00012913,0.00 058855,-0.00038374,-0.00023597,0.00002013,-0.00001546,0.00000478,0.000 03474,-0.00007063,-0.00002914,0.00002404,0.00004146,0.00002076,0.00001 471,-0.00002609,-0.00000486,0.00040790,-0.00000893,-0.00018702,0.00029 326,0.00012203,-0.00012840,0.00009948,0.00000632,0.00003397,-0.0000704 5,-0.00000862,-0.00002781,0.00002705,-0.00010493,-0.00009900,0.0000051 3,-0.00000768,-0.00001122,0.00625624,-0.00216779,-0.00250168,-0.020406 66,-0.03660464,0.00251548,-0.00105809,0.00140199,0.00048464,-0.1297503 1,-0.16008474,0.03421411,-0.00006360,0.00220627,0.00108540,0.00406781, 0.00707430,-0.00205304,0.14229682,0.18961584,-0.00042536,-0.00033885,0 .00033179,-0.00005378,0.00000821,0.00004103,-0.00000782,-0.00000240,0. 00001285,-0.00006245,0.00001648,-0.00002639,0.00014739,-0.00011415,-0. 00004696,0.00000168,-0.00000146,-0.00000157,0.00000453,-0.00000450,-0. 00000065,0.00000264,-0.00000156,0.00002319,0.00000148,-0.00000803,-0.0 0000573,0.00004089,0.00006187,-0.00005455,0.00004711,0.00003738,-0.000 04353,0.00000257,0.00000439,-0.00001606,0.00000076,0.00000292,0.000007 74,0.00000843,-0.00003048,-0.00002430,-0.00000015,-0.00000346,-0.00000 570,0.00204872,-0.00145383,-0.00072964,-0.00740478,-0.01137339,0.00151 951,-0.00043867,0.00074828,0.00094282,0.03979784,0.03889315,-0.0654201 8,0.02320811,0.02093027,-0.00214582,-0.01361869,-0.01334702,0.00501708 ,-0.04315743,-0.03404011,0.06050982,-0.00072262,-0.00015753,0.00016496 ,-0.00204894,0.00112583,0.00214916,0.00057424,-0.00023423,0.00057279,- 0.00021340,0.00005871,-0.00011072,0.00017119,0.00009422,-0.00006000,-0 .00005499,-0.00016533,0.00006074,0.00013342,0.00006131,-0.00005129,0.0 0002153,0.00000819,0.00001964,-0.00023071,-0.00007641,0.00011003,0.000 80597,-0.00048809,-0.00078541,-0.00796283,-0.00263880,0.01062888,-0.00 035596,0.00009846,-0.00072471,0.00020040,-0.00001248,0.00021962,0.0001 9469,0.00010676,-0.00011173,-0.00011960,-0.00008782,0.00003995,-0.0001 4696,0.00039603,0.00018033,0.00005236,-0.00031511,-0.00016777,0.000234 49,-0.00020180,-0.00015428,-0.00005663,0.00024764,0.00009442,0.0000376 9,-0.00001896,-0.00003274,0.00000678,-0.00002406,-0.00000886,-0.000011 28,-0.00000333,0.00003375,0.44483245,0.00001269,0.00031274,0.00002497, 0.00042845,-0.00120868,0.00368672,-0.00067859,0.00036692,0.00002619,0. 00010582,-0.00023655,0.00013454,0.00003925,0.00001202,-0.00001765,-0.0 0007834,-0.00018997,0.00005828,-0.00007767,-0.00000100,-0.00000044,0.0 0000335,-0.00000982,0.00000731,0.00000003,0.00021374,-0.00005707,-0.00 077372,0.00019077,0.00026474,-0.02266243,0.00566673,0.01160057,0.00005 021,-0.00008080,-0.00002749,0.00005768,0.00002471,-0.00004980,0.000009 21,-0.00002646,-0.00012889,-0.00004617,-0.00001943,0.00005297,-0.00018 951,-0.00030350,0.00002327,0.00014745,0.00013608,-0.00006317,0.0000537 3,0.00009588,-0.00000624,-0.00004610,0.00002410,0.00002703,0.00001174, 0.00000445,-0.00001074,0.00000474,0.00000181,0.00000070,-0.00001491,0. 00003449,0.00002124,-0.00114493,0.47568198,-0.00007975,-0.00056242,-0. 00006813,-0.00485688,-0.00092069,-0.00386860,0.00062379,-0.00004818,0. 00061174,-0.00014681,0.00018981,-0.00008193,0.00006402,0.00002166,-0.0 0003421,0.00002583,-0.00001682,-0.00002532,0.00010484,0.00001403,-0.00 003017,0.00001633,0.00001418,0.00000806,0.00014977,-0.00015193,0.00061 570,0.00228095,-0.00082400,-0.00097620,0.03269471,0.00368175,-0.024319 47,-0.00024809,-0.00002573,-0.00028913,0.00012490,-0.00002181,0.000144 55,0.00006166,0.00001104,-0.00007302,-0.00004564,-0.00003995,0.0000425 9,0.00018661,0.00057825,0.00004400,-0.00012188,-0.00030543,-0.00002283 ,0.00007230,-0.00022382,-0.00008347,0.00000855,0.00009287,0.00002939,0 .00001590,-0.00001024,-0.00000739,-0.00000071,-0.00001475,-0.00001005, 0.00000320,-0.00002586,0.00000850,-0.00676339,-0.04481065,0.56962830,- 0.00156957,-0.00031069,0.00042886,-0.00391880,-0.00014525,0.00108654,- 0.00005939,-0.00043693,-0.00020003,-0.00041239,-0.00019517,-0.00032271 ,0.00036908,0.00019547,-0.00007451,-0.00004237,-0.00006292,0.00002167, 0.00014136,0.00009237,-0.00003249,0.00003236,0.00002375,0.00000347,0.0 0039101,-0.00014349,0.00003069,0.00236866,-0.00042152,-0.00098543,0.00 067422,0.00069554,0.00010623,0.00092492,0.00060613,-0.00040489,-0.0005 0685,-0.00017037,0.00043604,0.00048100,0.00032998,0.00027252,-0.000178 68,-0.00012648,-0.00005364,-0.00057126,0.00043448,0.00024838,0.0003617 7,-0.00040687,-0.00017996,0.00060307,-0.00030686,-0.00027267,-0.000195 99,0.00044774,0.00014283,0.00003985,-0.00002553,-0.00004492,0.00005155 ,-0.00003247,-0.00000147,-0.00003651,0.00002456,0.00002052,-0.00387069 ,-0.00356385,-0.03774747,0.55147955,0.00035491,-0.00027637,-0.00023328 ,-0.00056266,0.00028742,0.00148906,-0.00040579,0.00001520,-0.00026848, -0.00020428,0.00011769,0.00009782,0.00000702,-0.00000768,0.00003098,-0 .00005422,-0.00012960,-0.00000165,0.00001458,-0.00004614,-0.00002396,0 .00001903,-0.00003944,0.00000812,0.00039860,0.00005358,-0.00007349,-0. 00006134,-0.00092852,-0.00029330,0.00293235,-0.00144400,0.00016842,0.0 0073189,0.00006339,-0.00000198,-0.00016766,0.00016799,0.00006337,0.000 16773,-0.00006297,-0.00004843,-0.00005433,-0.00004070,-0.00001000,0.00 045166,0.00095887,-0.00000247,-0.00046337,-0.00050415,0.00007690,-0.00 021425,-0.00026558,0.00003691,0.00011516,0.00000005,-0.00003752,-0.000 00155,-0.00001534,0.00001502,-0.00001825,-0.00001295,-0.00001370,0.000 02398,-0.00008012,-0.00001687,-0.00172248,-0.00785973,-0.00766831,0.07 750998,0.53636360,-0.00028525,-0.00021954,0.00005764,-0.00178415,0.001 09044,0.00014169,0.00064420,-0.00005301,0.00092457,-0.00008478,0.00013 574,0.00009949,0.00006986,0.00003812,-0.00007064,-0.00004571,-0.000187 54,0.00008558,0.00009570,0.00003552,-0.00006780,0.00001682,0.00000096, 0.00002273,-0.00055317,-0.00005684,-0.00013510,0.00046798,-0.00051870, -0.00076364,-0.00078536,0.00028352,-0.00352442,-0.00082343,-0.00012155 ,-0.00084268,0.00041104,-0.00001384,0.00014762,0.00008131,-0.00000688, -0.00034369,-0.00012039,-0.00007906,0.00012731,0.00007711,0.00051646,0 .00016802,-0.00011893,-0.00033917,-0.00008704,0.00005390,-0.00019476,- 0.00011327,0.00001446,0.00014487,0.00006316,0.00002329,-0.00001467,-0. 00001979,-0.00000950,-0.00001825,-0.00000977,0.00000549,-0.00003087,0. 00001529,-0.02641174,-0.00422038,-0.02791738,-0.03899013,-0.06336412,0 .44774902,-0.00075133,-0.00019023,0.00022705,-0.00250231,0.00030670,0. 00056254,0.00021086,-0.00028212,-0.00004729,-0.00018176,0.00001041,-0. 00014880,0.00018310,0.00007804,-0.00004899,0.00002668,-0.00000011,0.00 003278,0.00008407,0.00003579,-0.00001992,0.00001356,0.00002548,-0.0000 0371,0.00023757,-0.00007716,0.00000473,0.00107806,-0.00060717,-0.00032 937,0.00211162,0.00268354,-0.00110138,0.00017315,0.00027803,-0.0001598 6,-0.00027424,-0.00014440,0.00015820,0.00018313,0.00011822,0.00009120, -0.00006202,-0.00004889,-0.00002027,-0.00002956,0.00060911,0.00006064, -0.00002655,-0.00045141,0.00003336,0.00013730,-0.00025259,-0.00008861, -0.00000655,0.00025416,0.00003106,0.00000551,-0.00002263,-0.00000658,0 .00002077,-0.00002932,-0.00000569,-0.00000564,-0.00003015,-0.00001297, 0.00166134,-0.00002546,0.00083104,-0.08697514,0.01965933,0.01129421,0. 46707797,-0.00097411,-0.00005528,0.00033035,-0.00133132,-0.00057476,0. 00030853,-0.00009952,-0.00007254,-0.00007722,-0.00014486,-0.00014616,- 0.00014359,0.00025817,0.00009479,-0.00007063,-0.00000453,0.00001020,0. 00001451,0.00003850,0.00004305,-0.00000365,0.00001799,0.00003547,0.000 00003,0.00045309,0.00001237,0.00012574,0.00132600,0.00020500,-0.000283 14,0.00134303,0.00159213,0.00043353,0.00041153,0.00025676,-0.00001032, -0.00033264,-0.00016155,0.00018374,0.00020673,0.00015065,0.00015338,-0 .00007979,-0.00004463,-0.00002323,-0.00036682,0.00019645,0.00012268,0. 00027293,-0.00033396,-0.00017894,0.00035731,-0.00017842,-0.00015031,-0 .00008616,0.00049419,0.00010786,0.00004280,-0.00003343,-0.00003920,0.0 0002601,-0.00005324,-0.00000891,-0.00001088,0.00000495,0.00004686,-0.0 0426137,-0.00015590,-0.00156844,0.03737003,-0.12139202,-0.01055934,0.0 4064295,0.46757064,0.00015354,-0.00005305,-0.00012707,-0.00044266,0.00 077793,0.00077160,0.00036212,-0.00007715,0.00034505,-0.00005290,0.0001 2378,-0.00002937,-0.00000894,-0.00000941,-0.00000569,-0.00003584,-0.00 005600,-0.00003934,0.00005413,0.00000645,-0.00002083,0.00001500,-0.000 00867,0.00002360,0.00001682,0.00003144,-0.00018860,-0.00016943,-0.0001 4155,-0.00065336,0.00124418,-0.00034953,-0.00163136,-0.00026577,-0.000 11476,-0.00035386,0.00036427,0.00018588,0.00005692,-0.00001112,-0.0000 2810,-0.00008337,-0.00001070,-0.00000835,0.00001018,0.00010635,0.00012 618,0.00008679,-0.00007271,-0.00006760,-0.00020178,-0.00000874,-0.0000 3907,-0.00003026,0.00001965,0.00003353,0.00003867,0.00003751,-0.000007 08,-0.00002037,-0.00002334,-0.00001078,-0.00001279,0.00001136,-0.00001 224,0.00004984,0.00512988,-0.00053579,0.00020914,0.01759760,-0.0063628 3,-0.08067630,-0.06234630,-0.03093942,0.60134739,-0.00204244,0.0010940 6,0.00079273,0.00525046,-0.00633726,-0.00222974,-0.00078135,0.00057068 ,0.00072349,0.00042502,-0.00088281,-0.00006197,0.00048771,0.00010720,- 0.00019104,-0.00002673,0.00028362,-0.00012202,-0.00017662,0.00012032,0 .00009071,0.00000444,0.00015013,0.00002641,-0.00000351,0.00023107,0.00 000558,0.00187270,0.00409440,-0.00030800,-0.00927286,-0.01734494,0.004 75585,-0.00054256,-0.00003959,-0.00002013,0.00045265,-0.00019181,0.000 13618,-0.00018546,0.00026756,0.00020008,0.00000686,0.00006777,0.000022 41,-0.00160120,-0.00235649,0.00033426,0.00125783,0.00102641,-0.0004986 4,0.00099189,0.00052124,-0.00031513,-0.00047263,0.00042756,0.00027976, 0.00012398,0.00000940,-0.00011152,0.00007237,-0.00000961,0.00000150,-0 .00014944,0.00030970,0.00018861,0.00882474,0.02961443,0.01453454,-0.02 019902,0.01485677,-0.00549305,-0.10007488,-0.00310653,-0.03490076,0.51 406504,0.00087032,-0.00064803,-0.00042791,-0.00310968,-0.00041552,0.00 192894,-0.00055479,-0.00048980,-0.00018010,-0.00027634,0.00034445,0.00 031629,-0.00010141,-0.00005028,0.00005328,0.00001630,-0.00013298,0.000 04765,0.00005298,-0.00007282,-0.00006866,0.00000693,-0.00005163,-0.000 01261,-0.00019420,-0.00045263,-0.00000103,-0.00082736,-0.00361683,-0.0 0020517,-0.01061818,-0.02680776,0.00392480,0.00032196,0.00018890,-0.00 037080,-0.00020097,0.00012408,0.00007350,0.00021459,-0.00011573,-0.000 27983,-0.00006789,-0.00007648,0.00002767,0.00122202,0.00229379,-0.0000 6664,-0.00147806,-0.00098158,0.00054090,-0.00071073,-0.00058797,0.0001 5179,0.00024556,-0.00040902,-0.00015696,-0.00006147,0.00002277,0.00007 089,-0.00005610,0.00002873,-0.00000529,0.00004104,-0.00012477,-0.00005 220,0.01166986,-0.01349191,-0.01204074,0.01491071,-0.00115074,0.016847 23,0.01314013,-0.07627747,0.01973001,0.01937593,0.51657985,0.00047683, -0.00065116,-0.00041332,-0.00668715,0.00629938,0.00197222,0.00228296,- 0.00052240,0.00017972,-0.00043092,0.00075795,-0.00052884,-0.00014975,0 .00002264,0.00008535,0.00000134,-0.00024060,0.00005073,0.00033669,0.00 002861,-0.00008083,0.00002213,-0.00007348,0.00001422,0.00051051,0.0000 0578,-0.00016257,-0.00058279,-0.00258913,-0.00044820,0.01866004,0.0342 3789,0.00141172,-0.00018859,-0.00008100,-0.00038272,0.00005472,0.00014 651,0.00006443,0.00015944,-0.00005309,0.00003180,-0.00004524,-0.000068 62,-0.00003981,0.00066174,0.00121751,0.00000948,-0.00031465,-0.0006425 8,0.00001704,-0.00025560,-0.00033261,0.00001588,0.00019112,-0.00002016 ,-0.00005923,-0.00001900,-0.00002492,0.00002439,-0.00002285,-0.0000206 0,-0.00001500,0.00002628,-0.00012069,-0.00006291,0.00084046,-0.0143564 9,-0.00570261,0.00219387,0.00648577,0.01323872,-0.03409227,0.00231166, -0.12695150,-0.07441525,-0.04702145,0.53935349,-0.00198199,-0.00046811 ,0.00024946,-0.02255310,-0.02868339,0.03186745,-0.00458069,0.00024536, -0.00089621,0.00021339,-0.00118071,0.00045658,0.00056951,0.00015631,-0 .00018539,0.00010726,-0.00012113,-0.00010018,-0.00021581,0.00009803,-0 .00000331,0.00002797,0.00009873,0.00003209,0.00142357,-0.00216990,0.00 291253,0.00312595,-0.00105258,-0.00217667,-0.09124470,0.00220499,-0.01 127986,0.00136184,0.00125087,-0.00070409,-0.00034115,-0.00012684,0.000 65558,0.00031418,0.00038445,-0.00007791,-0.00008785,-0.00006135,-0.000 07226,0.00019787,0.00167704,0.00018781,-0.00038840,-0.00105993,-0.0000 4309,0.00017470,-0.00063730,-0.00016955,0.00007126,0.00039724,0.000043 88,0.00000939,-0.00005952,-0.00001083,0.00000628,-0.00004876,-0.000013 43,0.00003501,-0.00014377,-0.00004731,-0.12729856,0.02731824,0.0198254 7,-0.00392063,0.00068641,-0.00094080,-0.00640201,-0.02150034,-0.007735 16,-0.09169220,-0.03137811,-0.02318094,0.59134335,-0.00199217,-0.00225 199,0.00025227,-0.01876235,-0.01187883,0.00731490,-0.00197475,0.000552 99,0.00107060,-0.00038575,-0.00049742,0.00007794,0.00052511,0.00022695 ,-0.00014136,0.00012359,0.00019644,-0.00018710,0.00009651,0.00011492,- 0.00004500,0.00004971,0.00008491,-0.00001821,0.00463573,0.00026909,-0. 00031497,0.00868477,-0.00147578,-0.00408648,-0.02106092,-0.10573386,0. 05811446,0.00063156,0.00088251,-0.00093443,-0.00029136,-0.00021447,0.0 0084296,0.00058562,0.00045079,0.00011775,-0.00019689,-0.00012160,-0.00 011062,0.00045308,0.00254872,0.00020519,-0.00039064,-0.00140670,0.0000 1797,0.00051660,-0.00102233,-0.00034729,-0.00005621,0.00054473,0.00008 341,0.00004283,-0.00006890,-0.00001033,0.00005629,-0.00006560,-0.00003 617,-0.00001197,-0.00010652,-0.00002713,0.02696513,-0.09482387,-0.0246 3144,-0.00050652,0.00617976,-0.00027394,-0.00886397,0.00351299,-0.0041 1209,-0.01829806,-0.13403812,-0.03953111,-0.01289018,0.44272901,0.0029 5781,0.00129175,-0.00037672,0.02115367,0.00005709,-0.01311344,-0.00456 712,0.00021967,0.00014011,0.00073102,-0.00059463,0.00177520,-0.0008175 6,-0.00050374,0.00010247,-0.00005827,0.00034705,-0.00003037,-0.0007434 5,-0.00032132,0.00011788,-0.00010114,-0.00009166,0.00000577,-0.0053626 6,-0.00273679,0.00279272,-0.00655350,0.00408172,0.00319812,0.02029556, 0.06635804,-0.12853019,0.00013360,-0.00048433,0.00111117,0.00016636,0. 00019525,-0.00070908,-0.00066511,-0.00048186,-0.00075536,0.00020882,0. 00015030,0.00024645,-0.00013699,-0.00269291,-0.00009114,0.00026356,0.0 0166933,-0.00004467,-0.00067864,0.00112309,0.00033718,0.00007817,-0.00 068192,-0.00007308,-0.00004631,0.00009073,0.00000734,-0.00008765,0.000 09276,0.00004396,0.00000621,0.00013936,0.00005056,0.03315418,-0.022970 59,-0.09479897,-0.00538826,0.00093895,0.00883753,-0.01109236,-0.024615 39,-0.00734996,-0.01792456,-0.02758056,-0.09787122,0.09750414,0.001653 07,0.49876240,0.00019773,0.00020305,-0.00001494,0.00193677,0.00006546, 0.00078480,-0.00025129,0.00007513,-0.00013720,0.00011248,-0.00005070,0 .00010794,-0.00006127,-0.00002603,0.00000789,0.00000304,0.00001339,-0. 00000412,-0.00005696,-0.00001301,0.00000663,-0.00000827,-0.00000640,-0 .00000018,-0.00011358,0.00009633,-0.00008750,-0.00084854,0.00030252,0. 00038828,-0.00599618,0.00041694,0.00404684,0.00000470,-0.00005309,0.00 011964,0.00000085,0.00001561,-0.00007807,-0.00006810,-0.00004064,-0.00 005326,0.00002583,0.00001736,0.00001387,-0.00003563,-0.00026661,-0.000 02294,0.00003495,0.00015554,0.00000464,-0.00005967,0.00010954,0.000037 13,0.00000643,-0.00006290,-0.00000929,-0.00000577,0.00000838,0.0000016 1,-0.00000652,0.00000795,0.00000444,0.00000086,0.00001229,0.00000247,- 0.04405402,-0.00802561,0.02654894,-0.00393849,0.00264739,0.00216468,-0 .00019681,0.00023972,-0.00005366,0.00000949,0.00000156,-0.00060043,-0. 00103417,-0.01117365,0.02076547,0.06215874,0.00000752,-0.00002701,0.00 000586,-0.00031366,0.00016985,-0.00051869,0.00013966,-0.00004932,0.000 00080,-0.00001333,0.00004839,-0.00002684,-0.00000659,-0.00000498,-0.00 000097,0.00001009,0.00003575,-0.00000434,0.00001636,-0.00000014,0.0000 0015,-0.00000039,0.00000370,-0.00000065,0.00003275,-0.00003845,0.00005 535,0.00009133,-0.00005325,-0.00002113,0.00228852,0.00016559,-0.001725 41,-0.00000651,0.00002000,0.00001905,-0.00001152,-0.00000702,0.0000147 5,-0.00001138,0.00000231,0.00001608,0.00001345,0.00000456,-0.00000578, 0.00002127,0.00003116,-0.00000389,-0.00001285,-0.00001594,0.00000656,- 0.00000598,-0.00000991,-0.00000007,0.00000418,-0.00000027,-0.00000216, -0.00000066,-0.00000074,0.00000118,0.00000041,-0.00000020,-0.00000056, 0.00000023,-0.00000233,-0.00000198,-0.00828318,-0.10099808,0.10890675, -0.00141538,0.00040725,-0.00125793,-0.00009279,0.00026469,0.00002046,- 0.00029514,0.00011896,-0.00022709,0.00057368,0.00566101,-0.01106309,0. 01097312,0.10518699,-0.00010355,-0.00011088,0.00001121,-0.00103513,-0. 00025871,-0.00057913,0.00013511,-0.00007803,-0.00000025,-0.00005814,0. 00002837,-0.00007918,0.00002516,0.00001192,0.00000069,0.00000716,0.000 02493,-0.00001742,0.00002685,0.00000394,0.00000208,0.00000263,0.000004 67,-0.00000181,0.00010671,-0.00001314,0.00002894,0.00046713,-0.0001148 9,-0.00016484,0.00374382,-0.00046710,-0.00065833,0.00003685,0.00003473 ,0.00000861,-0.00002962,-0.00001003,0.00003103,0.00002306,0.00002308,0 .00006355,0.00000228,-0.00000004,-0.00002019,0.00002405,0.00011601,-0. 00000343,-0.00001731,-0.00006257,0.00001091,0.00002343,-0.00004757,-0. 00001051,-0.00000266,0.00002149,-0.00000120,0.00000023,-0.00000357,0.0 0000147,0.00000453,-0.00000248,-0.00000155,-0.00000118,-0.00000480,-0. 00000433,0.02087670,0.09956975,-0.25853125,-0.00262086,0.00190026,0.00 320766,-0.00021032,0.00037894,0.00008742,0.00031698,0.00077860,-0.0003 5436,0.00064110,0.00802374,-0.01293810,-0.01192060,-0.10690384,0.28445 525,-0.00019907,0.00001490,0.00013038,0.00030559,-0.00023706,-0.000197 33,-0.00000933,0.00001121,0.00006151,0.00001837,-0.00004855,-0.0000074 8,0.00005074,0.00001783,-0.00001731,-0.00000006,0.00001049,-0.00000370 ,-0.00000330,0.00000999,0.00000549,-0.00000319,0.00001227,-0.00000844, -0.00000569,0.00005462,-0.00004191,0.00015891,0.00009525,0.00001852,-0 .00071622,-0.00106654,-0.00002304,-0.00005520,0.00001885,-0.00004831,0 .00002863,-0.00007504,0.00006158,-0.00000651,0.00001700,0.00000816,-0. 00000350,0.00000296,0.00000515,-0.00006994,-0.00003715,0.00000848,0.00 004220,-0.00001110,0.00000727,0.00004667,-0.00000213,-0.00002032,-0.00 001433,0.00004714,0.00001250,0.00000544,-0.00000453,-0.00000397,0.0000 0703,-0.00000594,-0.00000258,-0.00000289,0.00000047,0.00000132,-0.0011 9739,-0.00005584,-0.00056062,-0.00634414,-0.00328032,0.01887102,-0.099 38572,-0.01576457,0.09984276,0.00965402,0.00550510,-0.02203336,0.00028 811,0.00133857,0.00041432,0.00003825,0.00004962,0.00012346,0.11079503, -0.00004675,-0.00003866,0.00002285,-0.00027952,0.00002805,0.00013883,- 0.00008050,-0.00005667,-0.00015603,-0.00003985,0.00001276,0.00000552,0 .00002393,0.00000768,0.00000113,0.00001029,0.00000449,0.00000845,0.000 00316,-0.00000521,-0.00000018,0.00000220,0.00000026,-0.00000114,0.0000 7077,-0.00002371,-0.00001040,0.00004124,-0.00015234,-0.00007669,-0.000 17540,-0.00063521,-0.00023298,0.00022154,0.00012643,0.00007131,-0.0001 8031,-0.00001953,0.00005723,0.00003710,0.00000404,0.00002304,-0.000002 21,-0.00000520,-0.00001069,0.00008923,0.00021158,0.00000889,-0.0000993 5,-0.00011404,-0.00002425,-0.00003890,-0.00006063,0.00000297,0.0000273 6,0.00000348,-0.00000042,0.00000754,-0.00000238,-0.00000184,-0.0000100 8,-0.00000667,-0.00000464,0.00000824,-0.00002112,0.00001035,0.00181210 ,0.00037550,0.00082156,0.00985288,0.00422623,-0.02129169,-0.01515283,- 0.05146512,0.03498574,-0.00078880,0.00002998,0.00656992,0.00059350,-0. 00019120,0.00005316,-0.00011867,-0.00000219,-0.00008301,0.02733688,0.0 7568548,-0.00035631,0.00001263,0.00017094,-0.00046412,-0.00042434,-0.0 0000362,-0.00009975,-0.00004603,-0.00006217,-0.00002317,-0.00007590,-0 .00004619,0.00009138,0.00003582,-0.00002056,0.00000867,0.00002543,-0.0 0000257,0.00000250,0.00001479,0.00000638,0.00000078,0.00001763,-0.0000 1047,0.00016119,0.00001130,0.00002094,0.00050986,0.00002658,-0.0000152 2,0.00010306,0.00008564,0.00175130,0.00013362,0.00009533,0.00000972,-0 .00012259,-0.00006931,0.00009537,0.00004233,0.00005065,0.00006581,-0.0 0001158,-0.00000398,-0.00001305,-0.00010663,0.00002113,0.00001700,0.00 006381,-0.00005537,0.00000985,0.00009269,-0.00003455,-0.00003505,-0.00 002872,0.00008334,0.00001691,0.00000493,-0.00000776,-0.00000394,0.0000 1488,-0.00000776,-0.00000218,-0.00000748,0.00000366,-0.00000461,0.0007 2011,0.00051891,0.00051677,0.00141635,0.00232433,-0.00614134,0.1043550 4,0.04300845,-0.26156070,0.01026826,0.00341159,-0.02131078,0.00011836, 0.00216314,-0.00131082,-0.00005895,0.00000905,0.00004555,-0.11107544,- 0.04413476,0.27486704,0.00045549,-0.00004588,-0.00014574,0.00070745,0. 00001983,0.00005757,-0.00020580,0.00007493,-0.00008634,0.00004752,0.00 005984,0.00014618,-0.00011399,-0.00005867,0.00002475,0.00000116,-0.000 01416,0.00001701,-0.00004002,-0.00003541,-0.00000332,-0.00000792,-0.00 002118,-0.00000086,-0.00003877,-0.00002219,-0.00000804,-0.00054442,-0. 00043385,0.00014343,-0.00044794,-0.00236402,-0.00051173,0.00005560,-0. 00005853,0.00011616,-0.00004714,0.00003296,-0.00007907,-0.00005023,-0. 00007820,-0.00008813,0.00002372,0.00001059,0.00001240,0.00029925,0.000 21869,-0.00006488,-0.00036338,0.00002752,0.00015257,-0.00025425,-0.000 00619,0.00008608,0.00006546,-0.00025173,-0.00005321,-0.00002753,0.0000 2815,0.00001953,-0.00003413,0.00002379,0.00000922,0.00002167,-0.000018 09,-0.00000524,-0.00008104,0.00083325,0.00009653,0.00093773,-0.0012378 0,-0.00015191,0.00615126,0.00944184,-0.01851991,-0.08464463,-0.0538638 2,0.06708240,-0.00330523,-0.00709143,0.00870469,0.00019424,0.00004092, -0.00027417,-0.00291417,0.00025150,-0.00257894,0.11046208,0.00022873,0 .00017199,-0.00002519,0.00289202,-0.00150849,-0.00062382,-0.00074384,0 .00026666,-0.00005401,0.00019780,-0.00017596,0.00024615,-0.00006264,-0 .00004519,0.00000101,0.00000025,0.00005140,-0.00001529,-0.00012341,-0. 00002493,0.00002119,-0.00001009,0.00000218,0.00000140,-0.00022446,0.00 002717,0.00002206,-0.00040855,0.00092068,0.00038233,-0.00514021,-0.006 70990,-0.00110919,-0.00000649,-0.00008073,0.00016747,0.00005026,0.0000 1097,-0.00009677,-0.00011248,-0.00005295,-0.00009547,0.00003250,0.0000 3170,0.00003041,-0.00007346,-0.00044554,-0.00003446,0.00015296,0.00022 575,-0.00003499,-0.00002202,0.00015957,0.00003092,0.00000961,-0.000010 45,-0.00000406,-0.00000064,-0.00000107,-0.00000207,-0.00000078,0.00000 075,0.00000177,-0.00000198,0.00001349,-0.00000002,-0.00061474,-0.00104 078,0.00052992,-0.00071994,0.00019306,0.00141214,-0.00441351,-0.002921 14,0.00327976,-0.05782588,-0.12341905,0.09927719,-0.00938821,-0.013971 86,0.02261514,0.00041461,-0.00044455,-0.00072360,0.00073123,-0.0000699 4,-0.00013934,0.05486104,0.13444358,-0.00020853,0.00008896,0.00010003, 0.00084858,-0.00075236,-0.00022201,-0.00029898,0.00006400,-0.00002201, 0.00004258,-0.00012676,0.00004337,0.00004890,0.00001144,-0.00001783,0. 00000145,0.00004145,-0.00000741,-0.00004270,0.00000352,0.00001278,-0.0 0000117,0.00001473,-0.00000177,-0.00003965,0.00000180,0.00001307,0.000 21556,0.00052327,0.00010699,-0.00168986,-0.00352120,0.00072444,0.00004 725,0.00003717,0.00005243,-0.00004149,-0.00004176,0.00000154,-0.000001 44,0.00002862,0.00002206,-0.00000153,0.00000562,0.00000135,-0.00016788 ,-0.00021302,0.00001032,0.00019335,0.00005662,-0.00006110,0.00010751,0 .00004151,-0.00002660,-0.00003726,0.00010992,0.00002415,0.00000778,-0. 00000874,-0.00000804,0.00001504,-0.00000794,-0.00000050,-0.00001137,0. 00001861,0.00000273,0.00105181,-0.00039343,0.00025125,0.00076711,-0.00 169485,-0.00206022,0.00735943,0.01707325,-0.02241410,0.07154788,0.0963 8963,-0.18198802,-0.00405694,-0.00474983,0.00850283,0.00010463,-0.0003 6563,0.00011490,-0.00345245,0.00062842,-0.00214737,-0.08495223,-0.1007 2867,0.20290668,0.00000195,-0.00000601,-0.00001356,0.00393495,-0.00092 986,0.00472828,0.00017905,0.00009281,0.00008471,-0.00000747,0.00001104 ,0.00001283,-0.00003911,-0.00000875,0.00001833,0.00000736,0.00004455,- 0.00001456,0.00000701,0.00000596,-0.00000226,-0.00000322,-0.00000099,- 0.00000260,0.00050258,0.00019715,-0.00078851,-0.00016453,-0.00003428,- 0.00015005,0.00658898,-0.00523956,0.00879347,-0.00019510,-0.00019380,0 .00021531,0.00000942,-0.00002997,-0.00006276,-0.00001158,0.00002219,0. 00000493,0.00001788,0.00001162,-0.00002339,0.00000101,0.00000493,-0.00 000884,-0.00000061,0.00000036,0.00001583,-0.00000859,0.00000405,0.0000 0962,0.00000029,-0.00000887,-0.00000688,-0.00000327,-0.00000039,0.0000 0371,0.00000358,0.00000103,-0.00000023,-0.00000183,-0.00000006,-0.0000 0588,-0.01693923,0.00029750,-0.01432967,0.00083622,-0.00004384,0.00177 165,0.00085514,-0.00080571,0.00064226,-0.00665086,0.00214555,-0.004924 91,-0.20968566,0.02449155,-0.13220179,0.00003521,-0.00051326,0.0000494 3,-0.00008212,-0.00005608,-0.00014779,-0.00004744,-0.00008840,0.000082 62,0.22359101,0.00015274,0.00009630,-0.00000477,0.00563911,0.00174132, 0.00153020,0.00003548,-0.00008380,-0.00006456,0.00005916,0.00004774,0. 00018618,-0.00007898,-0.00001294,0.00003788,0.00001517,-0.00000288,0.0 0002426,-0.00002660,-0.00000590,-0.00001732,-0.00000648,-0.00000783,-0 .00000462,-0.00121322,-0.00010674,-0.00050815,-0.00080106,-0.00004889, -0.00014153,0.01017844,-0.01027490,0.02458050,-0.00034925,-0.00012769, -0.00007381,0.00009501,0.00002241,-0.00012774,-0.00000614,-0.00003470, -0.00015085,0.00000208,-0.00000592,0.00002466,0.00003445,-0.00001433,- 0.00003344,-0.00003234,0.00001984,0.00005797,-0.00007562,0.00003384,0. 00003687,0.00001444,-0.00005297,-0.00002353,-0.00000787,0.00000175,0.0 0001003,0.00000314,0.00000424,-0.00000100,-0.00000051,-0.00000225,-0.0 0001162,0.01010996,-0.00045307,0.00802455,0.00040117,-0.00092283,-0.00 055966,0.00081524,-0.00523669,0.00006092,-0.02486770,0.00400368,-0.020 62781,0.01953452,-0.05111995,0.01550435,-0.00081275,0.00110256,0.00001 120,-0.00024547,0.00014180,-0.00043381,0.00058348,0.00110022,0.0006847 1,-0.02009457,0.05780196,0.00021205,-0.00018406,-0.00009056,-0.0066275 0,-0.00060846,0.00113577,0.00013616,0.00016347,0.00014096,-0.00012878, 0.00010680,-0.00017752,0.00000910,0.00001014,0.00002125,-0.00000137,-0 .00006438,-0.00000589,0.00005880,-0.00000783,-0.00000219,0.00000757,-0 .00001215,-0.00001077,0.00161145,0.00033871,0.00059447,0.00059880,-0.0 0063845,-0.00014078,-0.01050808,0.01458301,-0.02705878,0.00041003,0.00 005371,0.00016953,-0.00016345,-0.00002272,0.00010055,0.00003552,-0.000 02639,0.00007073,-0.00001594,-0.00001492,-0.00001031,0.00011610,0.0002 2853,-0.00005622,-0.00006611,-0.00009575,0.00006829,-0.00001036,-0.000 07374,0.00000134,0.00001005,-0.00001690,-0.00001367,-0.00000492,0.0000 0080,0.00000841,0.00000463,-0.00000185,-0.00000284,0.00000107,-0.00001 040,-0.00000965,0.01112366,-0.00097020,0.00989559,0.00051729,-0.000428 25,-0.00183571,0.00003986,-0.00212169,0.00081737,-0.01243919,0.0001204 8,-0.00742920,-0.12608953,0.01791782,-0.15389784,0.00052181,0.00063986 ,0.00133702,-0.00000335,0.00011723,0.00002090,0.00025343,-0.00048947,0 .00033874,0.13504580,-0.02748729,0.17514980,-0.00008516,-0.00006545,0. 00001922,-0.00111354,-0.00011324,0.00025536,-0.00007852,-0.00010521,-0 .00007662,-0.00004864,0.00001337,-0.00000249,0.00002487,0.00001523,-0. 00000551,0.00000189,-0.00000729,0.00001169,0.00001706,0.00000459,-0.00 000623,0.00000369,0.00000074,0.00000043,0.00011023,-0.00007758,0.00005 258,0.00022274,-0.00013537,-0.00011657,-0.00361103,-0.00010519,-0.0006 2491,0.00026005,0.00012300,-0.00010955,-0.00006521,-0.00000477,0.00009 765,0.00004731,0.00001883,0.00001910,-0.00000870,-0.00001164,-0.000006 28,0.00002848,0.00014062,0.00001361,-0.00003559,-0.00008459,-0.0000059 1,0.00000949,-0.00005124,-0.00001416,0.00000609,0.00002952,0.00000498, 0.00000321,-0.00000439,-0.00000120,-0.00000011,-0.00000487,-0.00000257 ,0.00000198,-0.00000938,0.00000024,0.00070426,0.00039016,0.00055006,-0 .08773575,-0.08057186,0.04068626,0.00987994,0.01172084,-0.00382883,0.0 0029780,-0.00056472,0.00024299,0.00019575,0.00095180,-0.00112188,0.000 16415,0.00002178,0.00023116,0.00079142,0.00016523,0.00026350,0.0001278 5,-0.00010406,0.00011408,-0.00003784,-0.00022779,0.00023666,0.11553178 ,0.00020165,0.00011665,-0.00002890,0.00061315,0.00029058,-0.00096319,0 .00007914,0.00013185,0.00007853,0.00009320,0.00001024,0.00004128,-0.00 005775,-0.00002371,0.00000704,-0.00000261,0.00000422,-0.00000406,-0.00 002668,-0.00000694,0.00000537,-0.00000660,-0.00000269,0.00000055,-0.00 036928,-0.00002067,0.00004125,-0.00041911,0.00023939,0.00020293,-0.002 64536,0.00029708,-0.00055860,-0.00020631,-0.00017319,0.00001056,0.0001 7297,0.00001370,-0.00007528,-0.00008871,-0.00004616,-0.00004404,0.0000 2219,0.00001873,0.00001825,-0.00002793,-0.00028386,-0.00001894,0.00005 300,0.00018150,-0.00000151,-0.00003565,0.00010721,0.00002478,-0.000003 56,-0.00007592,-0.00000712,-0.00000354,0.00000880,0.00000145,-0.000004 43,0.00000969,0.00000333,-0.00000094,0.00001657,0.00000294,0.00013161, 0.00128495,0.00086902,-0.08491381,-0.23845487,0.08269814,-0.01014083,- 0.01905274,0.01038970,0.00001327,-0.00046355,-0.00143064,0.00035049,-0 .00136367,0.00169115,0.00016135,-0.00008986,0.00002578,-0.00021307,0.0 0016740,-0.00082544,-0.00012163,0.00018992,-0.00010512,0.00002382,0.00 018250,-0.00004922,0.09293205,0.24375199,-0.00006718,-0.00003722,0.000 00797,-0.00042509,-0.00020820,0.00050744,0.00002196,-0.00001680,0.0001 7126,-0.00001807,-0.00001447,-0.00004147,0.00002008,0.00001061,-0.0000 0521,-0.00001045,-0.00001975,-0.00001625,0.00001805,0.00000960,-0.0000 0190,0.00000195,0.00000167,0.00000031,0.00016309,0.00002999,-0.0000158 2,0.00018755,-0.00006083,-0.00011330,0.00012033,-0.00008755,0.00033170 ,-0.00021315,-0.00004528,-0.00013278,0.00008930,-0.00000880,0.00001768 ,-0.00000074,0.00001230,-0.00000495,-0.00000739,-0.00000185,-0.0000013 7,-0.00000947,0.00002639,0.00000644,0.00000842,-0.00001546,-0.00000605 ,0.00002394,-0.00001583,-0.00001171,-0.00000691,0.00001150,0.00000476, 0.00000199,-0.00000146,-0.00000113,0.00000220,-0.00000087,-0.00000081, -0.00000129,0.00000062,0.00000009,0.00462959,0.00149060,0.00290853,0.0 3966348,0.07873542,-0.08658011,0.00013537,-0.00656900,0.00649013,0.000 30420,-0.00067870,-0.00039940,-0.00063663,0.00059050,-0.00148326,-0.00 055843,-0.00027357,-0.00007924,-0.00084360,-0.00060957,0.00057433,0.00 006269,-0.00017844,0.00011116,-0.00013017,0.00003806,0.00023284,-0.042 38117,-0.08439784,0.10846473,0.00101192,0.00027314,-0.00027583,0.00198 751,-0.00081120,-0.00074161,-0.00030414,0.00039576,-0.00037710,0.00024 771,0.00002369,0.00008053,-0.00022030,-0.00011687,0.00007654,0.0000191 3,0.00010222,-0.00006384,-0.00012732,-0.00006931,0.00005769,-0.0000232 4,-0.00001663,-0.00001493,0.00028180,0.00013580,0.00029217,-0.00127771 ,0.00041352,0.00099918,-0.00070056,-0.00085279,0.00287078,0.00007529,- 0.00028637,0.00071779,0.00000955,0.00007211,-0.00028821,-0.00029737,-0 .00018334,0.00006308,0.00015249,0.00011150,-0.00003947,0.00023310,-0.0 0054065,-0.00023600,-0.00009097,0.00042341,0.00016189,-0.00032509,0.00 027412,0.00019855,0.00008175,-0.00032662,-0.00010641,-0.00003377,0.000 02471,0.00003492,-0.00001792,0.00002794,0.00000569,0.00001264,0.000010 41,-0.00002007,-0.16950212,-0.02541440,-0.02342108,-0.09690943,-0.0084 2371,0.02777029,-0.00182932,0.00083637,0.01744344,0.00096666,-0.004651 15,-0.00218083,-0.03855624,-0.00340230,-0.02334997,-0.00959903,-0.0012 0838,-0.01044733,-0.00125087,0.00277331,0.00051781,-0.00025487,0.00059 328,-0.00036685,-0.00423251,0.00221998,0.00491890,0.00396413,0.0037198 0,0.01501413,0.34923107,-0.00035064,0.00010177,0.00015077,-0.00021396, -0.00055561,-0.00065521,0.00017274,-0.00031668,-0.00024202,0.00005795, -0.00008039,-0.00021997,0.00000256,0.00001377,0.00000393,0.00006402,0. 00019993,-0.00007592,0.00001304,0.00003452,0.00003483,-0.00001378,0.00 003099,-0.00001120,0.00008479,-0.00014499,0.00001994,0.00034047,0.0005 4399,0.00014197,0.00078591,0.00158938,0.00052539,-0.00001542,0.0001809 8,0.00015201,-0.00007541,-0.00010245,0.00002432,-0.00008545,0.00011376 ,0.00025862,0.00009521,0.00005113,-0.00009042,-0.00026681,-0.00056747, -0.00002360,0.00027612,0.00031711,-0.00002488,0.00014113,0.00015313,-0 .00001423,-0.00006668,-0.00002628,0.00000975,-0.00000499,0.00001050,-0 .00000518,0.00001163,0.00000974,0.00001039,-0.00001180,0.00004409,0.00 000245,-0.02781687,-0.06330000,-0.01365608,0.00023010,-0.06523985,-0.0 0471521,0.00541423,0.00547729,-0.03285631,-0.00303984,-0.00077652,0.00 155622,0.00915284,0.00134989,0.00503973,0.00492763,0.00641340,0.000016 85,0.00385755,-0.00483513,-0.00212776,0.00099283,0.00078917,-0.0012194 9,0.00247603,-0.00053942,-0.00182578,-0.00097389,0.01155616,0.02522857 ,0.04903401,0.11369448,0.00009693,0.00025271,0.00003121,0.00170080,-0. 00083713,-0.00074486,-0.00058304,-0.00001485,-0.00102376,0.00008281,-0 .00017153,-0.00016470,-0.00004914,-0.00002410,0.00007020,0.00005601,0. 00022273,-0.00008432,-0.00009134,-0.00002442,0.00007422,-0.00002111,0. 00000718,-0.00003015,0.00034336,0.00000747,0.00005597,-0.00040455,0.00 060481,0.00088949,-0.00211791,-0.00069374,0.00441755,0.00082208,0.0001 8554,0.00090170,-0.00049948,-0.00006385,-0.00013681,-0.00006923,0.0000 4876,0.00041624,0.00012480,0.00008236,-0.00014544,-0.00018578,-0.00061 772,-0.00016787,0.00020456,0.00037668,0.00013057,0.00000125,0.00021338 ,0.00010086,-0.00003999,-0.00012866,-0.00006427,-0.00003336,0.00001551 ,0.00002272,0.00002202,0.00002091,0.00001480,-0.00001293,0.00004113,-0 .00003161,-0.04640558,-0.01768701,-0.10581567,0.06078358,0.00007650,-0 .17141917,0.00767899,-0.00002793,-0.03138780,-0.00590243,-0.00211930,- 0.00351830,0.00661963,0.00453464,0.00387740,-0.03995435,-0.01165795,-0 .01904304,0.00288425,-0.00468423,-0.00043729,0.00065311,-0.00091402,0. 00113813,0.00115816,-0.00084331,0.00088892,0.00149276,-0.00289609,-0.0 3844546,0.05695931,0.05303899,0.39312549,0.00175424,0.00028931,-0.0004 9348,0.00356928,0.00043614,-0.00159256,0.00001609,0.00044606,-0.000048 95,0.00040295,0.00024667,0.00030767,-0.00040030,-0.00020901,0.00009610 ,0.00004187,0.00007137,-0.00003518,-0.00014783,-0.00011080,0.00003934, -0.00003314,-0.00003167,-0.00000754,-0.00042728,0.00011009,0.00005099, -0.00253961,0.00020032,0.00112413,-0.00458322,-0.00156188,0.00037116,- 0.00062970,-0.00057055,0.00053148,0.00038951,0.00018317,-0.00042520,-0 .00049964,-0.00036223,-0.00021729,0.00020864,0.00014163,0.00002770,0.0 0073396,-0.00029271,-0.00029760,-0.00049992,0.00036623,0.00026537,-0.0 0072539,0.00029181,0.00031971,0.00024368,-0.00053370,-0.00018020,-0.00 005244,0.00002726,0.00005953,-0.00005756,0.00003686,-0.00000011,0.0000 4465,-0.00004496,-0.00003840,0.00695474,0.00185063,0.00117456,-0.20711 358,-0.01260906,-0.04130582,-0.03987242,0.00002683,-0.02017155,0.00299 504,0.00298353,0.00807777,0.00160955,0.00076648,0.00112509,-0.00149374 ,-0.00038420,-0.00078918,0.00023649,0.00015247,0.00038459,-0.00018025, 0.00028250,-0.00098305,-0.00048518,-0.00013737,-0.00001187,-0.03757583 ,-0.00475615,-0.01391183,-0.01050727,-0.00647459,-0.03244532,0.5069707 9,0.00004236,0.00010708,0.00002159,0.00054107,-0.00010028,-0.00054393, 0.00009230,0.00001030,0.00003669,0.00009414,-0.00002927,-0.00001430,-0 .00004129,-0.00001290,-0.00000029,0.00001894,0.00004676,-0.00000141,-0 .00001351,0.00000825,0.00001120,-0.00000879,0.00000766,-0.00000267,-0. 00011448,0.00000585,0.00001642,-0.00016172,0.00031399,0.00016118,-0.00 124656,0.00019497,0.00009426,-0.00017641,-0.00001869,0.00002848,0.0000 5987,-0.00003219,-0.00003360,-0.00008789,0.00000162,0.00001321,0.00003 710,0.00002215,0.00000107,-0.00009317,-0.00037378,-0.00002648,0.000114 86,0.00023582,-0.00000225,0.00001321,0.00012460,0.00001544,-0.00002067 ,-0.00007787,-0.00000599,-0.00000588,0.00000982,0.00000110,-0.00000009 ,0.00001117,0.00000574,-0.00000336,0.00002450,0.00000063,0.00187451,0. 00183566,-0.00050572,-0.01654752,-0.05022978,0.00883723,0.01931591,-0. 00157745,0.00275674,-0.00007975,-0.00164826,-0.00224995,0.00002045,-0. 00094952,0.00006451,-0.00066654,-0.00015718,-0.00039093,0.00072093,-0. 00062364,-0.00023864,0.00007292,0.00003549,0.00009106,-0.00007423,0.00 019998,0.00010103,-0.02314553,0.00704465,-0.00766534,-0.00541586,0.001 23130,-0.00718875,0.05171377,0.08996812,-0.00002409,0.00002569,0.00000 816,0.00019994,-0.00021772,0.00006380,-0.00013157,-0.00002192,-0.00023 601,-0.00001231,-0.00003962,-0.00005024,-0.00000025,0.00000164,0.00001 917,0.00001220,0.00004223,-0.00001020,-0.00001440,-0.00000467,0.000013 96,-0.00000381,-0.00000005,-0.00000776,0.00013843,0.00000455,0.0000102 9,-0.00000274,0.00007346,0.00014604,0.00025636,0.00004877,0.00085102,0 .00021307,0.00004711,0.00022403,-0.00013285,-0.00000543,-0.00005111,0. 00002110,0.00002531,0.00010515,0.00001287,0.00000805,-0.00003539,-0.00 005618,-0.00008280,-0.00003438,0.00004889,0.00004796,0.00002900,0.0000 2444,0.00002307,0.00001714,-0.00001650,-0.00000812,-0.00001478,-0.0000 0866,0.00000186,0.00000498,0.00000850,0.00000409,0.00000461,-0.0000048 6,0.00000875,-0.00000937,0.00665367,0.00232721,-0.00497868,-0.01795680 ,0.00890722,-0.10258487,-0.00343938,0.00509853,0.00601999,-0.00065891, -0.00125459,-0.00058397,0.00058950,0.00008294,-0.00158668,-0.00206313, -0.00070501,-0.00122391,-0.00100836,0.00068473,0.00035814,0.00017512,- 0.00023612,0.00033251,-0.00017099,0.00009992,0.00030435,0.00623015,-0. 00298810,0.00863166,-0.04871982,-0.00789763,-0.02837848,-0.01332765,-0 .02361622,0.26776340,0.00105922,0.00009534,-0.00034160,0.00186499,0.00 016014,-0.00048940,-0.00015877,0.00029699,-0.00009211,0.00016457,0.000 13759,0.00018794,-0.00021661,-0.00011526,0.00006425,0.00000011,-0.0000 0828,-0.00001291,-0.00008228,-0.00007190,0.00001587,-0.00001369,-0.000 03078,-0.00000257,-0.00005554,0.00008696,0.00005686,-0.00139062,-0.000 04452,0.00056628,-0.00105672,-0.00126627,0.00038299,-0.00010780,-0.000 30419,0.00034691,0.00013592,0.00014072,-0.00023804,-0.00021613,-0.0002 0666,-0.00012065,0.00009272,0.00006147,0.00001434,0.00048282,0.0000255 6,-0.00017095,-0.00035785,0.00010207,0.00015935,-0.00043409,0.00010723 ,0.00018682,0.00016488,-0.00027746,-0.00011307,-0.00003385,0.00000838, 0.00003685,-0.00003783,0.00001375,-0.00000058,0.00003564,-0.00004713,- 0.00002582,-0.00229247,-0.00004783,0.00001324,0.00069806,0.00376602,-0 .00277445,-0.10615610,-0.06769973,-0.02809835,-0.01938635,-0.03438980, -0.00733882,-0.00499575,0.00464736,-0.00469768,0.00003800,0.00002038,0 .00010732,-0.00982212,-0.01983693,-0.00267074,0.00253391,0.00050855,0. 00212337,-0.00052655,-0.00233239,-0.00087822,-0.00056038,0.00145209,0. 00022445,0.00297193,-0.00055514,-0.00073440,0.00637266,0.00759005,0.00 127914,0.16343847,0.00070787,0.00023777,-0.00018718,0.00194444,-0.0000 6590,-0.00078485,0.00015163,0.00016702,0.00015518,0.00025017,0.0000020 0,0.00004944,-0.00023367,-0.00007408,0.00004687,0.00001479,0.00006394, -0.00002329,-0.00005957,-0.00001048,0.00002677,-0.00002543,-0.00001515 ,-0.00000389,-0.00015920,0.00007589,0.00001945,-0.00106212,0.00058121, 0.00047300,-0.00136073,-0.00017135,-0.00011665,-0.00050149,-0.00023869 ,0.00012047,0.00032432,0.00006489,-0.00017540,-0.00025980,-0.00008257, -0.00004571,0.00009796,0.00006570,0.00001311,-0.00007294,-0.00097030,- 0.00010825,0.00015113,0.00075287,0.00007140,-0.00010747,0.00037742,0.0 0009870,-0.00004412,-0.00047427,-0.00005655,-0.00003039,0.00004742,0.0 0002020,-0.00000825,0.00006231,0.00001814,-0.00001013,0.00006531,-0.00 001973,0.00239726,0.00097038,0.00190601,-0.02464071,-0.03964179,0.0009 5562,-0.07779488,-0.17112515,-0.03002055,-0.00699432,-0.01201928,-0.00 253511,-0.00109217,0.00163858,-0.00049179,-0.00023528,-0.00005362,-0.0 0028891,-0.01562449,-0.01987219,-0.00013218,0.00278652,0.00198728,0.00 027469,-0.00034127,-0.00073252,-0.00028342,0.00493982,-0.00517347,-0.0 0195035,0.00151504,-0.00031918,-0.00682470,-0.00018947,0.00236313,-0.0 0252024,0.15716867,0.36448743,0.00025773,0.00009433,-0.00004802,0.0009 8097,-0.00027832,-0.00044653,-0.00020368,0.00013958,-0.00019447,0.0000 8893,-0.00003834,0.00003662,-0.00007144,-0.00003003,0.00002783,0.00001 543,0.00004022,0.00000545,-0.00005251,-0.00001973,0.00002090,-0.000012 45,-0.00000511,-0.00001245,0.00006954,0.00005783,0.00005537,-0.0003873 5,0.00013466,0.00044607,-0.00042440,-0.00020612,0.00147606,0.00009198, -0.00004316,0.00029892,-0.00010977,-0.00003448,-0.00010877,-0.00007070 ,-0.00003694,0.00003839,0.00003918,0.00002838,-0.00000981,0.00001008,- 0.00023992,-0.00009902,0.00000930,0.00019095,0.00012092,-0.00008076,0. 00010633,0.00007065,0.00000583,-0.00014553,-0.00005203,-0.00003014,0.0 0001120,0.00002114,0.00000650,0.00002039,0.00000978,-0.00000276,0.0000 1298,-0.00003413,-0.00105260,0.00037332,0.00058771,-0.00875994,-0.0081 9054,0.00162816,-0.00072595,0.00693815,-0.09719822,-0.01578626,-0.0255 4842,-0.00941951,-0.00416261,0.00356017,-0.00405609,-0.00000951,0.0000 0721,0.00006404,0.01617036,0.02717996,0.00932208,-0.00053115,-0.002677 32,0.00339785,-0.00034533,-0.00171262,-0.00069407,0.00072707,-0.001411 01,0.00029151,0.00083959,0.00097932,0.00195049,0.00022846,0.00247817,0 .00071995,-0.00922406,-0.16516822,0.48537810,-0.00025949,0.00001475,0. 00008092,-0.00036695,0.00001688,0.00005135,0.00014184,-0.00007836,0.00 011385,-0.00002178,-0.00004518,-0.00007328,0.00003784,0.00003105,-0.00 001604,-0.00000514,0.00000564,-0.00000472,0.00002624,0.00002811,-0.000 00299,0.00000206,0.00000694,0.00000373,-0.00001875,-0.00002340,-0.0000 1121,0.00031880,0.00019074,-0.00019503,0.00038510,0.00080046,-0.000556 44,-0.00007906,0.00004944,-0.00014147,0.00005822,-0.00001618,0.0000601 2,0.00003600,0.00006447,0.00003247,-0.00002146,-0.00001321,-0.00000143 ,-0.00022385,-0.00023813,0.00006468,0.00019111,0.00012748,-0.00008756, 0.00016822,0.00004079,-0.00006433,-0.00008202,0.00002003,0.00004452,0. 00001581,0.00000886,-0.00001691,0.00000903,0.00000539,0.00000290,-0.00 001576,0.00003495,0.00002185,0.00104131,0.00007690,0.00025302,0.001683 00,0.00127212,-0.00020160,-0.00816769,-0.01234125,0.02346994,-0.000442 67,-0.00137889,0.00383178,0.00043549,-0.00117110,0.00011675,-0.0000067 8,-0.00002469,-0.00010432,-0.00319888,-0.00593537,-0.00093925,-0.00033 734,0.00009159,-0.00235930,0.00003648,0.00029881,0.00010851,-0.0001749 5,0.00020294,0.00004848,-0.00075958,-0.00028210,-0.00073441,-0.0011048 2,-0.00023648,0.00040366,-0.02136709,-0.03962175,0.02645270,0.03042389 ,-0.00016389,-0.00006242,0.00003354,-0.00050600,0.00013078,0.00018402, 0.00003255,-0.00004216,0.00001473,-0.00006240,0.00001805,-0.00001612,0 .00005682,0.00001545,-0.00001118,-0.00000486,-0.00002206,0.00000555,0. 00002030,0.00000250,-0.00000875,0.00000702,0.00000405,0.00000258,0.000 00297,-0.00001894,-0.00001118,0.00024015,-0.00013286,-0.00015744,0.000 45502,0.00030472,-0.00035813,0.00005071,0.00002869,-0.00005972,-0.0000 2576,-0.00000024,0.00002902,0.00005846,0.00001375,-0.00000198,-0.00002 528,-0.00001640,0.00000051,0.00002241,0.00025071,0.00002826,-0.0000270 8,-0.00021519,-0.00002307,0.00002985,-0.00010033,-0.00002466,0.0000137 5,0.00015709,0.00001442,0.00000588,-0.00001783,-0.00000421,0.00000707, -0.00001642,-0.00000449,-0.00000165,-0.00001265,-0.00000203,-0.0005994 7,-0.00025406,-0.00055742,-0.00110461,-0.00292451,0.00185448,-0.007133 41,-0.01954264,0.03281965,0.00057598,0.00310977,0.00112710,0.00071567, -0.00053418,0.00048644,0.00003833,-0.00000859,0.00000956,-0.00148950,- 0.00328382,-0.00214708,-0.00146347,0.00042192,-0.00185066,0.00009797,0 .00025240,0.00010897,0.00034987,-0.00007852,-0.00038747,0.00047507,0.0 0114950,-0.00020501,-0.00056450,0.00086486,-0.00014355,-0.04837672,-0. 12307923,0.16109824,0.05530088,0.14484019,-0.00007804,-0.00001271,0.00 002457,-0.00013958,0.00002943,-0.00001312,0.00004206,-0.00002091,0.000 02311,-0.00001659,0.00000478,-0.00000892,0.00002230,0.00000694,-0.0000 0848,-0.00000013,-0.00000324,0.00000207,0.00000907,0.00000355,-0.00000 343,0.00000228,0.00000321,0.00000190,-0.00000639,-0.00000932,0.0000049 9,0.00009914,0.00001394,-0.00004953,0.00014336,0.00023566,-0.00015567, -0.00000433,0.00001245,-0.00002983,-0.00000441,-0.00000594,0.00001464, 0.00001486,0.00000855,-0.00000152,-0.00000691,-0.00000522,0.00000174,- 0.00000687,0.00006002,0.00001760,0.00000611,-0.00006922,-0.00002502,0. 00001886,-0.00002895,-0.00001533,0.00000780,0.00007132,0.00001173,0.00 000512,-0.00000561,-0.00000549,-0.00000217,-0.00000992,-0.00000139,0.0 0000351,-0.00000548,0.00000802,0.00002330,-0.00000254,0.00014487,-0.00 114732,-0.00134538,0.00083883,-0.00110344,-0.00774599,0.00369958,-0.00 360707,-0.00327768,0.00509043,-0.00081023,-0.00040531,-0.00048648,-0.0 0002751,-0.00003807,-0.00008802,-0.00077007,0.00014742,0.00154639,0.00 080511,0.00057813,-0.00079085,-0.00004088,-0.00014077,-0.00009848,0.00 036737,-0.00050341,-0.00018290,-0.00006418,0.00048290,-0.00078493,0.00 002721,0.00001855,-0.00009453,0.05289241,0.20383833,-0.39307967,-0.048 03895,-0.19202821,0.38632099,0.00317997,-0.00136498,-0.00099611,-0.005 82474,0.00364429,0.00281640,0.00024700,-0.00041336,-0.00084155,-0.0003 3799,0.00095481,0.00027041,-0.00059207,-0.00014813,0.00025271,0.000012 32,-0.00035592,0.00015003,0.00010614,-0.00017631,-0.00008108,-0.000021 75,-0.00016077,-0.00010151,0.00027226,-0.00014637,-0.00001833,-0.00338 624,-0.00689531,0.00153974,0.00565585,0.00121122,-0.00226072,0.0006594 6,-0.00010324,0.00027747,-0.00049574,0.00020962,-0.00026808,0.00012095 ,-0.00041002,-0.00032812,0.00001569,-0.00005356,0.00000772,0.00198223, 0.00307071,-0.00038028,-0.00192249,-0.00125327,0.00126506,-0.00145897, -0.00063340,0.00043701,0.00054249,-0.00105660,-0.00040480,-0.00021513, 0.00005724,0.00018861,-0.00005861,0.00006444,0.00000885,0.00017520,-0. 00037912,-0.00034314,0.00002303,-0.00130140,-0.00126564,0.00119627,-0. 00651164,-0.00697459,-0.03209749,0.02960642,0.01053837,-0.17512440,0.0 8549574,0.04846543,-0.00186504,0.00522611,0.00557412,0.00019354,0.0000 4183,-0.00007312,0.00306951,-0.00085770,0.00110040,-0.02661312,0.01616 746,0.01438921,0.00200370,0.00096665,0.00107569,-0.00041747,0.00108523 ,0.00034258,0.00115340,0.00129999,0.00181850,-0.00654308,0.00160919,0. 00041883,0.00069910,-0.00097926,-0.00045821,0.00064979,0.00036289,0.00 069354,0.41282275,0.00247888,-0.00100863,-0.00052966,0.00103592,0.0007 5436,0.00000789,0.00001507,0.00019280,-0.00034775,0.00034622,0.0000453 6,0.00008125,-0.00113935,-0.00004786,0.00030118,0.00001089,0.00001182, 0.00001109,-0.00010235,-0.00001513,0.00004553,-0.00010152,-0.00021127, -0.00009096,-0.00002139,0.00003802,0.00002624,-0.00604021,-0.00195257, 0.00298241,-0.00114853,0.00305513,0.00083288,-0.00014964,-0.00020989,0 .00039892,0.00005779,0.00004598,-0.00027148,-0.00026659,-0.00006759,0. 00000692,0.00010911,0.00006844,0.00000130,-0.00129327,-0.00405668,-0.0 0013473,0.00239600,0.00226069,-0.00080017,0.00070213,0.00127550,-0.000 03715,-0.00043866,-0.00014522,0.00015009,0.00006662,0.00008017,-0.0000 7311,0.00005120,0.00005033,0.00002609,-0.00014596,0.00036140,0.0001761 4,-0.00589240,-0.00830058,-0.00246659,-0.00040180,0.00244601,0.0011215 6,0.01757298,-0.01251798,-0.00106703,0.04742988,-0.14108296,-0.0055122 2,0.03647837,-0.02459770,-0.01912007,0.00011540,-0.00000956,-0.0003125 0,-0.00123152,0.00032552,-0.00151774,-0.00769518,0.01149424,0.00140052 ,0.00023191,0.00285187,0.00189102,-0.00007846,-0.00009510,-0.00006983, 0.00047574,0.00129861,0.00126955,0.00294183,-0.00004848,0.00014841,0.0 0050715,0.00422163,0.00056005,0.00111270,-0.00043204,-0.00011098,0.025 37128,0.34411544,-0.00096071,0.00114947,0.00062642,0.00340835,-0.00148 614,-0.00237560,-0.00042598,0.00047201,0.00009350,0.00017419,-0.000472 55,-0.00013810,0.00026710,-0.00000733,-0.00007446,0.00001504,0.0002027 9,-0.00006572,-0.00011357,0.00003594,0.00006859,-0.00001434,0.00008538 ,-0.00004471,-0.00001111,0.00032418,0.00026203,0.00193147,0.00303951,0 .00133099,-0.00351656,-0.00160381,0.00331090,0.00000720,-0.00002771,0. 00038706,-0.00000064,-0.00020028,-0.00005276,-0.00007843,0.00013426,0. 00027240,0.00003072,0.00005153,-0.00002573,-0.00103021,-0.00189835,-0. 00018213,0.00117552,0.00101920,0.00026341,0.00068543,0.00048523,-0.000 12690,-0.00044183,0.00017027,0.00010307,0.00003546,0.00001840,-0.00000 167,0.00017011,0.00002017,-0.00001149,-0.00019583,0.00032501,0.0000191 7,-0.00396345,-0.00499300,-0.00066078,-0.00240823,-0.00236731,-0.00498 499,-0.01405392,0.01204935,0.00964200,0.05951893,-0.02966179,-0.092563 05,0.01831063,-0.01174209,-0.00816832,-0.00016911,0.00029419,0.0004060 0,0.00147850,-0.00087820,0.00419091,0.02700320,-0.01837540,-0.00861985 ,0.00116880,0.00262529,0.00150889,-0.00005107,0.00028526,0.00019582,0. 00153324,0.00003824,0.00306749,-0.00183698,0.00102190,0.00053508,0.000 11912,0.00115452,0.00215005,-0.00063116,-0.00048071,-0.00110230,-0.243 09166,-0.11334041,0.25406204,-0.00339512,-0.00006166,0.00106143,0.0065 8087,-0.00117684,-0.00362167,-0.00025258,0.00067483,0.00105761,0.00026 376,-0.00084996,-0.00027547,0.00036067,0.00026115,-0.00015759,0.000006 91,0.00037918,-0.00019801,-0.00008306,0.00015537,0.00007168,0.00000496 ,0.00010172,0.00008820,-0.00028532,0.00025553,0.00014091,-0.00257284,0 .00193661,0.00179425,-0.00297022,-0.00138548,0.00010510,-0.00054793,0. 00002265,-0.00026255,0.00048448,-0.00011779,0.00024545,-0.00006631,0.0 0036401,0.00032840,-0.00003856,0.00004416,-0.00000363,-0.00274026,-0.0 0331900,0.00059216,0.00104892,0.00017903,-0.00093598,0.00174528,0.0005 5409,-0.00048811,0.00002171,0.00239903,0.00024745,0.00028420,-0.000383 56,-0.00022606,0.00018275,-0.00030041,-0.00009133,-0.00003294,-0.00010 825,0.00008666,-0.00016412,-0.00094284,-0.00001248,-0.00069372,0.00193 017,0.00074976,0.00021949,-0.00265312,0.00137782,-0.02779167,-0.013674 12,0.02255333,0.00366162,0.00038380,-0.00072095,-0.00009016,0.00000449 ,-0.00001992,-0.00061839,0.00066772,-0.00136940,-0.00143316,0.00290712 ,-0.00018372,-0.00001406,0.00019398,0.00001894,0.00007261,-0.00013166, -0.00003736,0.00000661,-0.00062786,-0.00092086,0.00150935,-0.00038812, -0.00016577,0.00094685,0.00021939,-0.00022067,-0.00024212,0.00011071,- 0.00007355,-0.17937866,-0.11518929,0.15427762,0.20643847,-0.00665387,0 .00196208,0.00235382,0.00263987,-0.00481468,-0.00338630,-0.00038937,0. 00025486,0.00089911,-0.00024588,-0.00077093,-0.00030316,0.00245598,0.0 0030559,-0.00069887,0.00003333,0.00034814,-0.00017800,0.00003873,0.000 10998,0.00000911,0.00014855,0.00051054,0.00009359,-0.00010390,0.000307 95,0.00028366,0.00376337,-0.00215868,-0.00042989,-0.00204715,0.0002670 0,0.00214577,-0.00007018,0.00037069,-0.00047454,0.00012152,-0.00034045 ,0.00055343,0.00025185,0.00034394,0.00032127,-0.00011280,-0.00002241,- 0.00003391,0.00112939,0.00596715,0.00037811,-0.00261489,-0.00371876,0. 00066020,-0.00080206,-0.00194954,-0.00003888,0.00059622,-0.00018099,-0 .00024842,-0.00007219,-0.00005262,0.00008076,-0.00008109,-0.00005598,- 0.00002537,0.00013248,-0.00039390,-0.00012057,0.00040080,-0.00005323,0 .00042039,0.00002260,0.00087510,0.00043689,0.00059776,-0.00040634,-0.0 0121452,0.02067255,0.01319340,-0.01888243,0.00284930,0.00185978,-0.003 52326,-0.00022289,0.00003112,0.00013760,-0.00003682,0.00021775,0.00045 179,0.00442149,-0.00187243,-0.00238018,-0.00019847,-0.00018130,-0.0001 1162,0.00013708,-0.00027082,0.00000887,-0.00035695,-0.00064700,-0.0003 3203,0.00038258,-0.00026591,-0.00005824,0.00004267,-0.00042210,0.00020 410,-0.00029280,-0.00012612,-0.00013774,-0.15404896,-0.17965721,0.1624 2629,0.12763983,0.17150770,0.00036197,-0.00036777,-0.00075678,-0.00310 478,-0.00077955,0.00246958,0.00026754,-0.00042610,-0.00017041,-0.00010 925,0.00029041,0.00010774,-0.00002913,-0.00000114,-0.00001684,-0.00002 189,-0.00014889,0.00004939,0.00007244,-0.00002947,-0.00005307,0.000061 91,-0.00004230,0.00017924,0.00002534,-0.00043563,-0.00038725,0.0017120 4,0.00029580,-0.00384243,0.00090416,0.00047298,-0.00099503,-0.00003673 ,0.00007008,-0.00033757,0.00004973,0.00022790,0.00008023,0.00003680,-0 .00009142,-0.00021195,-0.00001758,-0.00002846,0.00001307,0.00130488,0. 00213985,0.00014946,-0.00113080,-0.00054822,-0.00084165,-0.00076923,-0 .00052696,0.00026748,0.00008845,-0.00084822,-0.00017019,-0.00001963,0. 00006382,-0.00001161,-0.00024958,0.00017365,0.00005226,0.00012569,-0.0 0009004,0.00011374,0.00119111,0.00102771,0.00019119,-0.00003139,0.0002 0271,0.00018423,-0.00155885,-0.00006798,0.00314431,0.00883006,0.005165 74,-0.01168404,-0.00073949,0.00085189,0.00178786,-0.00001915,-0.000019 66,0.00000436,-0.00026529,0.00046884,-0.00049610,0.00273524,-0.0018893 3,0.00022171,-0.00028272,-0.00062454,-0.00085781,0.00000225,0.00007301 ,0.00001229,-0.00061045,-0.00022475,-0.00094621,-0.00048341,-0.0000004 2,-0.00013451,-0.00042806,-0.00012654,-0.00071532,0.00031780,0.0000739 3,-0.00022077,0.16694963,0.13504206,-0.16276528,-0.17485622,-0.1394103 5,0.17642753,-0.00080485,-0.00053212,0.00015460,-0.00205842,0.00331779 ,0.00515002,0.00009143,0.00069686,0.00211266,-0.00042548,-0.00004270,0 .00068205,0.00029221,0.00019209,-0.00016762,-0.00034051,-0.00135558,0. 00101137,0.00014743,0.00006087,-0.00023798,0.00005888,-0.00006231,0.00 003955,-0.00119335,0.00069744,-0.00030958,0.00090411,-0.00185767,-0.00 186439,-0.00036821,-0.00690819,-0.00202075,-0.00076846,-0.00013405,-0. 00191964,0.00023638,0.00003166,0.00018481,0.00080574,0.00004241,-0.001 14127,-0.00062526,-0.00046902,0.00046755,-0.00000853,0.00166084,0.0003 7536,-0.00025340,-0.00107405,-0.00012782,0.00027951,-0.00062515,-0.000 27312,-0.00003753,0.00046073,0.00012510,0.00004000,-0.00004865,-0.0000 3303,0.00001930,-0.00004699,-0.00001906,-0.00000141,-0.00008080,0.0000 0031,-0.06849986,0.01452936,0.01411534,-0.00073694,-0.00450452,0.00214 755,0.00087740,-0.00025765,-0.00091870,-0.00573463,-0.00015039,0.00077 755,0.01193294,0.03254221,0.00016679,0.00233514,-0.00385031,-0.0009501 8,0.00001980,0.00003777,0.00014194,-0.00038369,-0.00059279,0.00001588, -0.00253159,0.00144644,-0.00000870,0.00105314,-0.00003261,-0.00128283, -0.02395322,-0.02499249,-0.01468962,-0.00146775,0.00110654,-0.00057473 ,-0.00082727,0.00049675,-0.00006784,0.00020157,-0.00008746,0.00003341, -0.00155960,0.00263940,0.00175428,0.00093197,0.00083819,-0.00026264,0. 90692817,0.00156596,0.00037825,-0.00042784,0.00587592,0.00164358,-0.00 007435,-0.00096671,0.00148097,0.00038590,0.00015569,-0.00003809,0.0006 3721,-0.00016933,-0.00011063,0.00006443,-0.00031131,-0.00039388,0.0000 7635,-0.00022202,-0.00014128,-0.00000793,0.00000404,-0.00010094,0.0000 0263,-0.00061944,0.00045784,0.00004698,-0.00312929,-0.00014357,0.00137 570,-0.00737611,-0.00606343,0.00490472,-0.00008858,-0.00085739,0.00026 551,0.00023675,0.00020857,-0.00042831,-0.00007806,-0.00042362,-0.00049 982,-0.00012099,0.00000864,0.00015740,0.00045960,0.00027416,-0.0001429 6,-0.00043631,-0.00009704,0.00020025,-0.00050616,0.00005733,0.00020602 ,0.00015076,-0.00021714,-0.00010480,-0.00002775,0.00000551,0.00003968, -0.00002280,0.00001194,-0.00000762,0.00002258,-0.00005007,-0.00003294, -0.01252747,-0.15745686,-0.00898428,-0.00054576,0.00127711,-0.00942725 ,-0.00119171,-0.00111270,-0.00033702,-0.00151750,-0.00234184,-0.001105 85,0.01706606,-0.01408471,-0.01134031,0.00077147,-0.01525719,-0.000266 93,-0.00015028,0.00024303,0.00021844,-0.00015089,-0.00009684,0.0002934 8,-0.00088532,0.00068256,0.00059873,-0.00086225,0.00007240,0.00085053, 0.00054171,-0.00090388,0.00621036,0.00485570,-0.00021712,0.00220509,0. 00143920,0.00079707,0.00078505,-0.00044624,-0.00038883,-0.00018355,-0. 00125868,0.00290257,0.00234731,0.00082259,0.00008617,-0.00085814,0.094 39255,0.60046279,0.00015061,0.00012807,0.00005091,0.00255783,0.0008066 2,0.00113608,-0.00000423,0.00030651,0.00056221,0.00013769,0.00008843,0 .00061968,-0.00007439,-0.00002036,-0.00006902,0.00020846,-0.00025599,0 .00031367,-0.00005106,-0.00001211,-0.00008398,0.00000043,-0.00000649,0 .00001635,-0.00087583,0.00039815,-0.00010714,-0.00095877,-0.00005429,- 0.00006430,-0.00337047,-0.00275653,-0.00117097,-0.00057585,-0.00014105 ,-0.00046963,0.00016945,0.00002285,-0.00006620,0.00007683,-0.00011552, -0.00068277,-0.00015593,-0.00012793,0.00027222,0.00001472,0.00011629,0 .00008043,-0.00006464,-0.00009452,-0.00003183,-0.00005470,-0.00001726, -0.00002162,0.00001416,0.00003131,0.00002300,0.00000673,-0.00000311,-0 .00000669,-0.00000706,-0.00000222,-0.00000278,0.00000098,-0.00000802,0 .00000649,0.00857236,0.00057493,-0.08720788,-0.00251044,-0.00420252,0. 00151159,0.00062262,-0.00030011,-0.00002366,0.00338596,0.00102972,-0.0 0087402,0.00401811,-0.02095196,-0.00245760,-0.00081785,0.03282598,0.00 460952,0.00006458,-0.00001600,0.00008386,-0.00035019,-0.00032731,0.000 26654,-0.00073384,0.00086582,-0.00023895,0.00037825,0.00047486,-0.0009 2892,-0.00918942,-0.01609871,-0.00397885,0.00047528,0.00076360,-0.0005 0828,-0.00029645,0.00069679,0.00001743,0.00009603,-0.00010205,-0.00001 478,-0.00067606,-0.00130750,-0.00052116,0.00002980,0.00010786,0.000315 90,0.27553039,0.08428851,0.33210828,0.00073546,0.00027400,-0.00018457, 0.00120104,-0.00132806,-0.00218153,-0.00017727,-0.00012908,-0.00102751 ,0.00024217,0.00000886,-0.00032225,-0.00019797,-0.00011813,0.00010957, 0.00001529,0.00047642,-0.00035583,-0.00010377,-0.00005351,0.00013149,- 0.00003257,0.00001737,-0.00002490,0.00057046,-0.00029999,0.00009135,-0 .00084768,0.00079873,0.00110384,-0.00029810,0.00120711,0.00181456,0.00 035704,-0.00003694,0.00106531,-0.00010024,0.00002537,-0.00019217,-0.00 047138,-0.00008267,0.00058787,0.00034926,0.00026402,-0.00026028,0.0001 8510,-0.00076881,-0.00026229,-0.00000926,0.00054035,0.00014337,-0.0002 9222,0.00033113,0.00020601,0.00007351,-0.00032288,-0.00010636,-0.00003 320,0.00002685,0.00003240,-0.00001738,0.00002866,0.00000827,0.00001072 ,0.00002270,-0.00001553,-0.00774366,0.00537631,-0.01211740,-0.00140256 ,0.00132816,-0.00040622,-0.00064699,0.00000984,-0.00028218,-0.00076195 ,-0.00111283,-0.00019800,0.00097932,-0.00121689,-0.00112865,-0.0002595 7,0.00210161,0.00120544,0.00007680,-0.00009044,-0.00004932,0.00004609, 0.00003128,-0.00003208,0.00088194,-0.00060595,0.00003280,-0.00038773,0 .00030598,0.00030006,0.00774639,-0.00457465,0.00313770,0.00244739,-0.0 0073282,0.00038485,0.00113815,-0.00002617,0.00038732,-0.00039037,0.000 01494,-0.00007942,0.00040546,0.00073620,0.00072874,-0.00011621,-0.0003 1295,-0.00028650,-0.21703914,0.13417319,-0.04740054,0.58589220,-0.0009 3374,-0.00017137,0.00027641,-0.00234783,0.00002471,0.00093153,0.000488 44,-0.00049940,0.00027589,-0.00013080,-0.00002053,-0.00012817,0.000136 18,0.00009128,-0.00007037,0.00006787,-0.00008716,0.00018832,0.00012579 ,0.00008179,-0.00004714,0.00000777,0.00003475,0.00000689,-0.00006383,- 0.00004216,-0.00007047,0.00134757,-0.00008658,-0.00086618,0.00179040,0 .00214266,-0.00198986,-0.00014505,0.00036349,-0.00051851,-0.00006347,- 0.00010256,0.00022189,0.00020202,0.00021288,-0.00002662,-0.00008066,-0 .00011044,0.00003947,-0.00031535,0.00002131,0.00015351,0.00023625,-0.0 0007660,-0.00014460,0.00032627,-0.00009657,-0.00015700,-0.00010015,0.0 0019351,0.00008407,0.00002335,-0.00000913,-0.00002954,0.00001635,-0.00 001271,0.00000200,-0.00001573,0.00002311,0.00002226,0.03465266,-0.0256 5371,0.00611885,0.00153658,-0.00106307,0.00521780,0.00070410,0.0005341 8,-0.00010463,0.00235505,0.00175488,0.00010050,-0.00655224,-0.00698975 ,0.00385114,-0.00003128,-0.00319867,-0.00051183,0.00008168,-0.00017656 ,-0.00015489,0.00011099,0.00030264,-0.00003617,0.00016150,0.00000543,- 0.00030730,0.00033192,-0.00020257,-0.00087622,-0.00095710,-0.00260604, -0.00404133,-0.00269734,0.00030970,-0.00083021,-0.00107432,-0.00041638 ,-0.00052854,0.00034565,0.00021219,0.00012854,0.00065327,-0.00201295,- 0.00172989,-0.00044817,-0.00006129,0.00052910,0.08447295,-0.23144839,0 .01002944,0.02108914,0.39338740,0.00016105,0.00004977,-0.00006417,0.00 010845,-0.00032185,-0.00091209,-0.00024055,0.00009052,-0.00044414,-0.0 0004210,-0.00008019,-0.00022553,0.00000610,-0.00000817,0.00005360,-0.0 0007640,0.00013878,-0.00017009,-0.00002774,-0.00002160,0.00005184,-0.0 0000196,-0.00001076,-0.00001130,0.00033896,-0.00016999,0.00006803,-0.0 0009763,0.00013796,0.00038831,0.00088713,-0.00022834,0.00067555,0.0004 1221,-0.00004678,0.00041817,-0.00008927,0.00001990,-0.00004351,-0.0000 5012,0.00001065,0.00032963,0.00007397,0.00007297,-0.00013736,0.0000140 4,-0.00012600,-0.00007047,0.00000827,0.00009232,0.00004460,-0.00003859 ,0.00005312,0.00004935,0.00000583,-0.00005742,-0.00002892,-0.00000948, 0.00000489,0.00000913,0.00000147,0.00000538,0.00000273,0.00000065,0.00 000465,-0.00000757,-0.00862584,-0.00244096,0.01736410,0.00069859,0.002 18430,-0.00086501,-0.00064898,0.00012383,0.00028905,-0.00131151,-0.000 60745,-0.00008640,0.00139914,0.00221174,-0.00114690,0.00105468,-0.0038 9528,-0.00067043,-0.00002512,0.00001444,-0.00001701,0.00010495,0.00007 833,-0.00005041,0.00018754,-0.00014144,0.00020111,-0.00068150,-0.00014 250,0.00087003,0.00299014,-0.00148776,0.00203681,-0.00004450,-0.000527 92,0.00032245,0.00040289,-0.00045852,0.00005978,-0.00013914,0.00005192 ,-0.00004359,0.00036380,0.00057837,0.00047601,-0.00002159,-0.00010153, -0.00020670,-0.05283821,0.02702079,-0.06322354,0.21296542,0.05148869,0 .11469335,0.00047699,0.00027710,-0.00012059,-0.00060606,-0.00199997,-0 .00347409,0.00013454,-0.00064116,-0.00148349,0.00026344,0.00001123,-0. 00071842,-0.00017325,-0.00012808,0.00011696,0.00006202,0.00094638,-0.0 0061185,-0.00006081,-0.00002546,0.00018580,-0.00003983,0.00004720,-0.0 0002663,0.00125926,-0.00067234,0.00033143,-0.00012462,0.00126253,0.001 27765,0.00231872,0.00559788,0.00175272,0.00059611,0.00016879,0.0013656 8,-0.00021148,-0.00004173,-0.00008429,-0.00063564,0.00000603,0.0010103 2,0.00049216,0.00038495,-0.00039752,0.00001875,-0.00114807,-0.00026687 ,0.00018563,0.00075449,0.00009004,-0.00016922,0.00042137,0.00017852,0. 00002489,-0.00032196,-0.00008620,-0.00002927,0.00003449,0.00002258,-0. 00001376,0.00003284,0.00001444,0.00000255,0.00005527,-0.00000161,-0.01 133668,-0.01714101,-0.01439045,-0.00072281,0.00088294,0.00492398,-0.00 046686,0.00078486,-0.00012937,0.00088403,-0.00017409,0.00041437,-0.006 38375,-0.00269898,0.00305317,-0.00000428,0.00064249,0.00017972,0.00016 549,-0.00026278,-0.00023212,0.00017937,0.00037201,-0.00011186,0.001959 48,-0.00104268,-0.00009984,-0.00024319,0.00042795,-0.00000069,-0.00096 831,-0.00792384,-0.00503250,-0.00020558,-0.00065752,-0.00073597,0.0006 8966,-0.00051620,0.00008368,-0.00024157,0.00021572,0.00001508,0.001173 83,-0.00067991,-0.00046655,-0.00058879,-0.00055135,0.00004631,-0.56305 958,-0.21034375,-0.21573780,-0.08886221,0.00423457,-0.03853047,0.66167 081,-0.00079148,-0.00007447,0.00024699,-0.00234482,-0.00123957,0.00013 530,0.00034222,-0.00119977,-0.00076832,-0.00001739,-0.00002253,-0.0005 5044,0.00002660,0.00003190,0.00002267,0.00017509,0.00049400,-0.0003053 3,0.00009352,0.00007089,0.00006112,-0.00001960,0.00007166,-0.00001434, 0.00026076,-0.00041850,-0.00010040,0.00134496,0.00036959,-0.00054475,0 .00271336,0.00188970,-0.00186167,0.00027400,0.00059142,0.00025896,-0.0 0019564,-0.00011908,0.00021088,-0.00013616,0.00027681,0.00059804,0.000 27130,0.00010745,-0.00026753,-0.00023074,-0.00049621,-0.00000722,0.000 26976,0.00027888,-0.00007180,0.00019089,0.00010529,-0.00004563,-0.0000 6186,0.00000862,0.00002566,0.00000283,0.00000760,-0.00001299,0.0000056 3,0.00000453,0.00000943,-0.00000906,0.00003968,0.00001405,-0.03021270, -0.00811155,-0.01553311,-0.00004511,-0.00083408,0.00693932,0.00033153, 0.00050517,-0.00007363,-0.00042993,0.00171814,0.00000690,-0.00287227,- 0.00186629,0.00220842,-0.00009686,0.00077970,-0.00034254,0.00015396,-0 .00025090,-0.00019902,0.00002964,0.00018312,-0.00003524,-0.00048126,-0 .00038206,-0.00117389,0.00021921,0.00023148,-0.00058455,-0.00840817,-0 .01040914,-0.00906664,-0.00226105,-0.00013049,-0.00131510,-0.00054844, -0.00065709,-0.00041793,0.00010490,0.00029895,0.00006614,0.00095965,-0 .00099738,-0.00081297,-0.00050987,-0.00017801,0.00037886,-0.20818714,- 0.20111533,-0.09614763,0.02505760,0.03706172,0.01272234,0.21864119,0.1 8714863,-0.00050705,-0.00014868,0.00009509,-0.00196386,0.00022080,0.00 028521,-0.00007183,0.00024471,0.00031240,-0.00034807,-0.00024524,-0.00 040458,0.00021282,0.00011988,0.00003443,-0.00011817,-0.00020935,-0.000 10417,0.00007861,0.00002566,0.00002177,0.00002215,-0.00002066,-0.00001 787,0.00004167,-0.00003971,-0.00016889,0.00086266,-0.00043188,-0.00044 119,0.00180884,-0.00313169,-0.00185308,0.00024624,0.00000866,-0.000193 73,-0.00007456,-0.00000980,0.00004835,0.00028372,0.00017199,0.00039264 ,-0.00010589,-0.00004779,-0.00017226,-0.00013433,0.00021953,0.00001743 ,0.00007170,-0.00015174,-0.00001416,0.00017562,-0.00012142,-0.00004767 ,-0.00005153,0.00010735,0.00001245,0.00000693,-0.00001094,-0.00000317, 0.00002030,-0.00001104,-0.00000247,-0.00000805,-0.00000107,-0.00000413 ,-0.01462225,-0.00820222,0.01165293,0.00060926,0.00063139,0.00187289,0 .00000254,0.00039880,-0.00010098,-0.00062966,0.00014505,0.00031321,-0. 00038563,0.00396271,-0.00077302,0.00037018,-0.00469726,0.00021586,0.00 005550,-0.00008321,-0.00001424,-0.00002806,-0.00003107,-0.00005225,0.0 0057327,-0.00079050,-0.00044094,-0.00006283,0.00008068,-0.00003155,-0. 00266797,-0.00322110,-0.00089664,-0.00054855,-0.00026573,-0.00006446,- 0.00003437,-0.00038493,-0.00004154,-0.00002888,0.00012058,0.00000552,0 .00031424,-0.00005880,0.00005849,-0.00009603,0.00009023,-0.00001534,-0 .21566366,-0.09786474,-0.16781422,-0.03505163,0.00458438,-0.00075146,0 .26857894,0.10645953,0.15174099,-0.00017189,-0.00003787,0.00004617,-0. 00036244,0.00002761,0.00013961,-0.00000665,-0.00002773,0.00001057,-0.0 0005062,-0.00002302,-0.00002166,0.00004088,0.00002341,-0.00000949,-0.0 0000919,-0.00001701,0.00000453,0.00001405,0.00001047,-0.00000602,0.000 00399,0.00000015,0.00000166,0.00001552,-0.00001282,-0.00000597,0.00024 669,-0.00005512,-0.00012246,0.00035587,0.00011488,-0.00013855,0.000073 19,0.00004249,-0.00005665,-0.00003648,-0.00001417,0.00004011,0.0000652 0,0.00003501,0.00001140,-0.00003169,-0.00001892,0.00000148,-0.00008332 ,0.00004918,0.00003903,0.00004894,-0.00004291,-0.00002689,0.00008137,- 0.00003664,-0.00003853,-0.00002827,0.00004837,0.00002047,0.00000448,-0 .00000165,-0.00000659,0.00000534,-0.00000276,0.00000089,-0.00000420,0. 00000383,0.00000309,-0.00059609,-0.00015581,-0.00069873,-0.00223093,0. 00446564,0.00353763,-0.00156338,-0.00065319,-0.00091872,-0.00018065,0. 00040755,0.00035849,0.00003685,-0.00002590,0.00028407,0.00001917,-0.00 000544,0.00004706,0.00006293,0.00000547,-0.00001287,-0.00000997,0.0000 5208,-0.00008089,0.00007379,-0.00000688,-0.00003826,0.00036526,-0.0000 1088,0.00021071,0.00166209,0.00029412,0.00043612,-0.03914729,0.0121905 8,0.00353907,0.00078137,-0.00006258,-0.00011789,-0.00036830,0.00022218 ,-0.00000395,0.00003554,-0.00001310,-0.00016347,-0.00006330,-0.0000035 7,0.00003041,-0.00023659,-0.00027162,-0.00013157,0.00011911,0.00008831 ,0.00009063,0.00028020,0.00025848,0.00013485,0.50275286,0.00003459,0.0 0000010,-0.00001168,0.00007251,0.00003655,-0.00002028,-0.00001507,0.00 002453,0.00000022,-0.00000022,0.00000693,0.00001315,-0.00000283,-0.000 00268,0.00000126,-0.00000327,-0.00000510,-0.00000262,-0.00000407,-0.00 000365,-0.00000012,0.00000066,-0.00000204,0.00000061,-0.00001153,0.000 00326,0.00000253,-0.00004907,-0.00001924,0.00001520,-0.00009912,-0.000 07985,0.00002132,0.00000429,-0.00002118,0.00000928,0.00000720,0.000007 51,-0.00000561,-0.00000050,-0.00001097,-0.00001037,-0.00000231,0.00000 112,0.00000240,0.00001562,0.00002633,0.00000040,-0.00001600,-0.0000141 4,0.00000207,-0.00001126,-0.00000568,0.00000209,0.00000409,-0.00000134 ,-0.00000040,0.00000041,-0.00000011,0.00000029,-0.00000102,-0.00000041 ,-0.00000070,0.00000083,-0.00000245,0.00000017,0.00022902,0.00006837,0 .00037726,-0.00156320,-0.00013379,0.00037852,-0.00019165,-0.00029727,- 0.00024825,0.00007533,0.00004701,0.00009429,-0.00003700,0.00001450,-0. 00007720,-0.00000768,-0.00000733,-0.00003644,0.00000575,0.00002290,0.0 0001217,-0.00000310,-0.00000021,-0.00002021,-0.00003920,0.00000711,0.0 0001654,-0.00028523,0.00009949,0.00005759,-0.00056703,-0.00048040,-0.0 0014939,0.00005308,0.00692800,-0.00559877,0.00009653,0.00009892,-0.000 05600,-0.00012505,-0.00003873,-0.00000764,-0.00013544,0.00004436,-0.00 002945,0.00003778,0.00001921,-0.00000662,-0.00051805,0.00059082,-0.000 11574,0.00061133,-0.00042131,0.00020083,0.00019279,-0.00018719,0.00003 658,0.03137736,0.50447837,-0.00024642,-0.00005476,0.00006756,-0.000519 49,0.00002641,0.00022743,-0.00000190,-0.00003041,0.00005189,-0.0000655 6,-0.00002093,-0.00001607,0.00006435,0.00003146,-0.00001901,-0.0000129 8,-0.00002570,0.00000297,0.00002007,0.00001397,-0.00000962,0.00000732, 0.00000230,0.00000418,0.00003082,-0.00001327,-0.00000972,0.00035426,-0 .00007786,-0.00018839,0.00050540,0.00016689,-0.00016026,0.00007324,0.0 0005157,-0.00011522,-0.00003355,-0.00002135,0.00007190,0.00008091,0.00 003740,-0.00000383,-0.00004298,-0.00002295,0.00000773,-0.00010029,0.00 010893,0.00006218,0.00005697,-0.00009722,-0.00004888,0.00010863,-0.000 06541,-0.00005882,-0.00003607,0.00009459,0.00003611,0.00001139,-0.0000 0462,-0.00001149,0.00000730,-0.00000747,-0.00000160,-0.00000634,0.0000 0332,0.00000874,-0.00062947,-0.00024376,-0.00020900,-0.00122838,-0.002 74250,-0.00509228,0.00153937,0.00098336,0.00139090,-0.00034486,-0.0001 9705,-0.00055092,-0.00019640,-0.00013568,0.00005000,0.00008553,0.00002 960,0.00005310,0.00001576,-0.00002657,-0.00004210,0.00002932,0.0000013 2,0.00007966,0.00005495,0.00002370,-0.00001735,0.00019362,0.00001664,0 .00008119,-0.00016784,-0.00028953,0.00081737,0.03089655,-0.00991427,0. 00194791,-0.00043662,-0.00058906,-0.00020671,0.00004686,0.00008739,0.0 0001238,0.00066073,-0.00034575,0.00006224,-0.00016825,-0.00002327,0.00 008012,-0.00073315,0.00010926,-0.00026046,0.00060998,-0.00006943,0.000 18834,0.00044828,0.00013501,0.00015980,-0.04915088,-0.01252160,0.51694 614,-0.00051691,-0.00009957,0.00013922,-0.00095958,0.00004621,0.000349 12,-0.00006655,-0.00006811,-0.00004824,-0.00015675,-0.00008127,-0.0000 8107,0.00012436,0.00006868,-0.00001892,-0.00002330,-0.00003992,0.00001 483,0.00003329,0.00002636,-0.00001293,0.00001028,0.00000038,0.00000087 ,0.00005345,-0.00003903,-0.00000600,0.00071689,-0.00013148,-0.00030458 ,0.00089580,0.00030201,-0.00022296,0.00027318,0.00012276,-0.00006348,- 0.00014911,-0.00003804,0.00007594,0.00020797,0.00010942,0.00006899,-0. 00009592,-0.00005491,-0.00000569,-0.00027103,0.00013492,0.00010025,0.0 0016506,-0.00013176,-0.00006814,0.00025445,-0.00010882,-0.00010400,-0. 00009079,0.00016164,0.00005183,0.00000879,-0.00000636,-0.00001717,0.00 002161,-0.00000776,0.00000538,-0.00001564,0.00001451,0.00000417,-0.001 06382,-0.00021076,-0.00079625,-0.00326061,-0.00008203,-0.00170171,-0.0 0000122,0.00013850,0.00056082,-0.00058892,0.00025457,-0.00027749,-0.00 015140,-0.00022150,0.00028507,0.00012851,0.00000088,0.00011693,0.00001 060,-0.00002154,-0.00004550,0.00002691,0.00003977,0.00002301,0.0001328 6,0.00004293,-0.00003300,0.00024449,0.00005773,0.00007867,0.00181718,0 .00027079,0.00141213,0.00401991,0.00022949,0.00008727,0.00077288,-0.00 047109,0.00014509,-0.00011933,0.00028219,-0.00001304,0.00080051,-0.000 34824,-0.00001639,-0.00030091,-0.00004908,0.00007575,-0.00108805,-0.00 011177,-0.00047993,0.00090738,-0.00014378,0.00050693,0.00082980,0.0004 3869,0.00038876,-0.02353920,-0.01970979,-0.01932101,0.42143776,-0.0000 9144,-0.00004630,0.00001586,-0.00022891,0.00009801,0.00011939,-0.00004 789,0.00001757,-0.00001715,-0.00005574,0.00001055,0.00000618,0.0000429 9,0.00001253,-0.00000498,-0.00001088,-0.00002345,-0.00000180,0.0000040 4,-0.00000372,-0.00000487,0.00000621,-0.00000133,0.00000227,0.00000567 ,-0.00000795,-0.00000185,0.00013966,-0.00011921,-0.00008979,0.00019148 ,-0.00007421,-0.00006857,0.00009503,-0.00000636,-0.00000283,-0.0000315 3,0.00001109,0.00001628,0.00006050,0.00000040,-0.00000482,-0.00003005, -0.00001238,0.00000064,-0.00000512,0.00020085,0.00003411,-0.00001927,- 0.00015395,-0.00002238,0.00003660,-0.00007967,-0.00002698,-0.00000904, 0.00009299,0.00001994,0.00000925,-0.00000641,-0.00000618,0.00000523,-0 .00000907,-0.00000367,-0.00000379,-0.00000690,0.00000548,-0.00028807,- 0.00001008,-0.00022838,-0.00124387,-0.00011157,-0.00020041,0.00058878, 0.00102481,0.00033890,-0.00007764,-0.00000276,-0.00016482,-0.00011028, 0.00009433,0.00006876,0.00003487,-0.00000041,0.00004213,-0.00002384,-0 .00009871,-0.00000306,-0.00000639,-0.00000940,0.00005888,0.00002728,-0 .00002446,-0.00002684,-0.00008366,-0.00005854,-0.00004300,0.00076894,- 0.00026668,0.00025453,0.00119255,-0.00166880,-0.00040031,-0.00113084,- 0.00080510,-0.00027594,0.00039336,0.00005218,0.00009373,0.00013127,-0. 00023410,-0.00006224,-0.00000358,0.00005285,0.00004291,-0.00085557,0.0 0052580,-0.00025999,0.00086249,-0.00046989,0.00034998,0.00050971,-0.00 001353,0.00017522,-0.01824279,-0.01706217,-0.02322208,-0.03091003,0.47 639972,-0.00001267,-0.00000214,0.00000600,-0.00004732,-0.00000565,0.00 002743,0.00001984,-0.00000806,0.00003307,0.00000510,0.00000476,0.00000 794,0.00000242,0.00000099,-0.00000613,-0.00000003,-0.00000097,-0.00000 174,0.00000330,0.00000267,-0.00000170,0.00000108,0.00000142,0.00000216 ,0.00000379,0.00000040,-0.00000383,0.00002176,0.00000296,-0.00002508,0 .00005652,0.00004569,-0.00003462,-0.00002369,0.00000536,-0.00004378,0. 00001307,-0.00000440,0.00002186,-0.00000870,-0.00000249,-0.00001474,0. 00000223,0.00000102,0.00000445,0.00000212,0.00000082,0.00001069,-0.000 00074,-0.00000130,-0.00001182,0.00000074,-0.00000077,-0.00000867,-0.00 000024,0.00000197,0.00000885,0.00000428,0.00000064,-0.00000262,-0.0000 0214,-0.00000132,-0.00000194,0.00000068,-0.00000029,0.00000475,-0.0000 5870,-0.00002142,-0.00003529,-0.00019850,0.00003717,-0.00015862,-0.000 10007,-0.00012272,0.00002937,-0.00005306,0.00000394,0.00002628,-0.0000 0694,-0.00003471,0.00002706,0.,0.00000288,0.00000069,0.00004229,0.0000 2862,-0.00001082,0.00000345,0.00001215,-0.00002155,0.00000550,0.000003 83,-0.00000182,0.00011880,0.00002474,0.00003093,0.00003024,0.00011056, 0.00002407,0.00110299,0.00065966,-0.00018429,0.00021121,0.00007389,-0. 00015394,-0.00027419,0.00005522,-0.00002021,0.00005305,-0.00000219,-0. 00002658,-0.00001635,-0.00000819,0.00001720,0.00015338,-0.00017036,0.0 0004219,-0.00018372,0.00012754,-0.00008756,-0.00006565,0.00004471,-0.0 0002933,-0.01691232,-0.03282906,0.00437206,0.03909327,0.06478075,0.651 18051,-0.00016490,-0.00001953,0.00004843,-0.00028646,-0.00002772,0.000 08440,-0.00000054,-0.00003650,-0.00000742,-0.00003593,-0.00003120,-0.0 0003490,0.00003274,0.00002050,-0.00000600,-0.00000330,-0.00000410,0.00 000533,0.00001176,0.00001110,-0.00000235,0.00000178,0.00000206,-0.0000 0057,0.00002064,-0.00001178,-0.00000199,0.00022368,0.00000062,-0.00008 223,0.00027399,0.00016687,-0.00005090,0.00005900,0.00005014,-0.0000283 2,-0.00004158,-0.00002027,0.00002638,0.00005048,0.00003908,0.00002895, -0.00002164,-0.00001395,-0.00000377,-0.00009573,-0.00001814,0.00002449 ,0.00006850,-0.00000112,-0.00001847,0.00008036,-0.00001376,-0.00002889 ,-0.00003128,0.00003421,0.00001355,0.00000130,-0.00000054,-0.00000442, 0.00000726,-0.00000009,0.00000253,-0.00000570,0.00000851,0.00000013,-0 .00034082,-0.00008574,-0.00030404,-0.00086913,-0.00022341,-0.00064176, -0.00039137,-0.00063951,0.00009653,-0.00022490,0.00014277,-0.00005665, 0.00001897,-0.00015410,0.00009536,0.00004856,-0.00000306,0.00003772,0. 00003400,0.00006128,-0.00002190,0.00001090,0.00002154,-0.00002509,0.00 005172,0.00003692,-0.00000016,0.00012168,0.00008170,0.00004541,0.00048 402,0.00033991,0.00058292,0.00159794,0.00106473,-0.00077387,0.00106797 ,0.00031106,0.00019299,-0.00036527,0.00021265,-0.00006015,0.00030179,- 0.00004581,0.00003209,-0.00012986,-0.00004578,0.00001262,0.00004546,-0 .00035150,-0.00005916,-0.00011704,0.00020714,0.00002845,0.00006536,0.0 0020088,0.00007626,0.00235330,-0.00027801,0.00160206,-0.07753430,0.014 31257,-0.01417116,0.54244254,0.00002421,0.00000063,-0.00000760,0.00005 761,0.00002804,-0.00003447,-0.00000284,0.00001471,-0.00000079,0.000002 49,0.00001069,0.00000965,-0.00000097,-0.00000385,0.00000081,0.00000042 ,-0.00000082,-0.00000142,-0.00000332,-0.00000383,0.00000024,0.00000028 ,-0.00000006,0.00000029,-0.00001433,0.00000093,0.00000193,-0.00003861, -0.00000821,0.00001384,-0.00010520,-0.00002592,-0.00000777,-0.00000909 ,-0.00001825,0.00001347,0.00000750,0.00000583,-0.00000969,-0.00000495, -0.00001106,-0.00000796,0.00000119,0.00000250,0.00000125,0.00001723,0. 00003292,-0.00000070,-0.00001405,-0.00002765,0.00000032,-0.00001052,-0 .00000957,0.00000256,0.00000348,0.00001373,0.00000091,0.00000130,-0.00 000062,-0.00000035,0.00000025,-0.00000124,-0.00000083,-0.00000079,-0.0 0000146,0.00000114,0.00017654,0.00003279,0.00007325,0.00092384,-0.0014 7126,0.00138778,-0.00004463,-0.00037121,-0.00017341,0.00003456,0.00003 422,0.00012914,0.00001814,-0.00002776,0.00002298,-0.00004349,-0.000009 69,-0.00003893,0.00001460,0.00005175,-0.00000250,-0.00000457,0.0000169 6,-0.00002932,-0.00001327,0.00000817,0.00000535,-0.00064643,0.00000423 ,-0.00026498,-0.00016708,-0.00002446,-0.00039367,-0.00555499,-0.005286 39,-0.00024684,0.00037283,0.00027223,-0.00001065,-0.00039349,0.0001834 7,-0.00001290,-0.00005241,0.00002095,-0.00003823,0.00001692,0.00000641 ,-0.00000308,-0.00016224,0.00022465,-0.00000436,0.00019746,-0.00015225 ,0.00002574,0.00005312,-0.00008201,-0.00000194,0.00031963,-0.00249670, 0.00483718,0.01971362,-0.12037565,0.02315326,0.03619453,0.58119938,0.0 0007267,0.00000409,-0.00002074,0.00010757,0.00002587,-0.00001874,0.000 01290,0.00001727,0.00003167,0.00001983,0.00002178,0.00003061,-0.000013 12,-0.00000982,-0.00000262,0.00000114,-0.00000207,-0.00000210,-0.00000 359,-0.00000420,-0.00000157,0.00000026,-0.00000033,0.00000248,-0.00001 410,0.00000652,-0.00000165,-0.00009605,-0.00001050,0.00001778,-0.00011 319,-0.00007070,-0.00003098,-0.00004683,-0.00002415,-0.00001964,0.0000 2889,0.00000787,-0.00000071,-0.00002857,-0.00002364,-0.00003366,0.0000 0980,0.00000612,0.00000872,0.00005313,0.00003084,-0.00000219,-0.000039 50,-0.00001808,0.00000009,-0.00003991,-0.00000135,0.00000653,0.0000168 7,-0.00000477,0.00000083,0.00000236,0.00000019,-0.00000017,-0.00000497 ,-0.00000174,-0.00000245,0.00000301,-0.00000510,0.00000347,0.00019713, 0.00002518,0.00015817,0.00046868,-0.00024271,0.00058211,0.00036010,0.0 0027817,0.00002553,0.00013587,-0.00001726,0.00004531,-0.00002733,0.000 06935,0.00002023,-0.00005442,0.00001071,-0.00003262,-0.00005043,-0.000 07306,0.00000137,0.00000237,-0.00000334,0.00002033,-0.00002762,-0.0000 1869,-0.00000377,-0.00019630,-0.00005027,-0.00009515,-0.00018269,-0.00 020575,-0.00044450,-0.00118501,-0.00156247,-0.00080543,-0.00059639,-0. 00011876,0.00059531,0.00074463,-0.00020680,0.00018996,-0.00014844,-0.0 0000600,-0.00004972,0.00006295,0.00002726,0.00000880,-0.00006546,0.000 17217,0.00005226,0.00008357,-0.00010445,-0.00007970,-0.00000950,-0.000 09739,-0.00006123,0.00090703,0.00212812,0.00604485,-0.02797538,0.04123 338,-0.11182762,0.00106012,0.04877115,0.48418024,-0.00006309,0.0000039 7,0.00002208,-0.00004668,-0.00000380,-0.00004809,0.00000797,-0.0000049 6,-0.00000007,-0.00000750,-0.00001916,-0.00001707,0.00000775,0.0000082 6,-0.00000069,-0.00000077,0.00000166,0.00000252,0.00000195,0.00000542, 0.00000038,-0.00000062,0.00000040,-0.00000101,-0.00001784,-0.00000629, 0.00000385,0.00006818,0.00003292,-0.00001061,-0.00007005,0.00010678,-0 .00004875,0.00000383,0.00001018,0.00000075,-0.00000906,-0.00001117,-0. 00000064,0.00001789,0.00001801,0.00001476,-0.00000960,-0.00000483,-0.0 0000097,-0.00006519,-0.00006100,0.00000815,0.00005059,0.00003675,-0.00 000541,0.00004381,0.00001091,-0.00001135,-0.00002054,-0.00000136,0.000 00378,-0.00000200,0.00000175,-0.00000129,0.00000406,0.00000289,0.00000 312,-0.00000349,0.00000796,-0.00000183,0.00009629,-0.00002160,-0.00010 866,0.00058773,-0.00500079,0.00255528,-0.00076901,-0.00149701,-0.00007 710,-0.00003081,0.00014710,0.00009582,0.00008527,-0.00020838,0.0001423 6,-0.00001769,-0.00001357,-0.00003164,0.00003816,0.00008802,-0.0000367 6,0.00000385,0.00003706,-0.00005405,0.00001307,0.00004820,0.00001068,- 0.00169809,0.00009994,-0.00069045,0.00026936,0.00015120,0.00004763,-0. 02628748,-0.02577617,0.00349314,0.00157900,0.00094457,-0.00008639,-0.0 0072445,0.00006401,-0.00017601,0.00010835,0.00007906,0.00002623,-0.000 08013,-0.00004818,-0.00000619,-0.00011122,0.00003323,0.00000052,0.0001 4023,-0.00002217,0.00002477,0.00006755,0.00002776,0.00003635,0.0130304 8,0.01665302,0.00932183,-0.01636344,0.01124743,-0.00934525,-0.18811099 ,-0.00670364,-0.01962496,0.52623654,-0.00006911,-0.00005486,0.00000658 ,-0.00029005,0.00009024,0.00018603,-0.00002795,0.00000327,0.00001352,- 0.00004988,0.00002078,0.00001453,0.00003903,0.00000893,-0.00000758,-0. 00001045,-0.00002825,0.00000181,0.00000887,-0.00000354,-0.00000758,0.0 0000661,-0.00000059,0.00000319,0.00001680,-0.00000460,-0.00000926,0.00 013230,-0.00014442,-0.00011494,0.00032910,-0.00009117,-0.00014193,0.00 006766,0.00000236,-0.00004305,-0.00001808,0.00001339,0.00002784,0.0000 4722,-0.00000502,-0.00002085,-0.00002371,-0.00001240,0.00000483,0.0000 4406,0.00023616,0.00002783,-0.00005471,-0.00017385,-0.00001903,0.00000 556,-0.00008509,-0.00001903,0.00000908,0.00009268,0.00001507,0.0000098 0,-0.00000894,-0.00000469,0.00000185,-0.00001125,-0.00000580,-0.000000 50,-0.00001299,0.00000565,-0.00089918,-0.00015567,-0.00091056,-0.00317 261,-0.00004686,-0.00116997,0.00110727,0.00300340,0.00069541,-0.000121 84,-0.00017415,-0.00036847,-0.00015391,0.00028743,0.00020823,0.0000759 2,0.00002342,0.00013054,-0.00007819,-0.00034114,-0.00001278,-0.0000115 1,-0.00002445,0.00014745,0.00008126,-0.00010357,-0.00009409,0.00052115 ,-0.00010791,0.00006508,0.00222123,-0.00016212,0.00089120,-0.00895177, -0.00536282,0.00023932,-0.00332827,-0.00216860,-0.00044885,0.00173878, -0.00003972,0.00026404,0.00011608,-0.00038884,-0.00009323,0.00005036,0 .00008781,0.00007067,-0.00058042,0.00004793,-0.00021473,0.00053617,-0. 00016004,0.00020762,0.00050549,0.00020314,0.00017851,0.00414372,-0.031 38201,-0.00057597,0.02633624,0.00372709,0.00017098,-0.00343207,-0.0841 0131,0.00383158,-0.04813487,0.49084278,0.00003473,-0.00002266,-0.00001 299,-0.00008710,0.00006641,0.00012146,0.00002455,0.00000963,0.00008127 ,0.,0.00003428,0.00003948,0.00000550,-0.00000356,-0.00001200,-0.000006 80,-0.00001774,-0.00000646,0.00000479,-0.00000232,-0.00000663,0.000004 50,-0.00000023,0.00000635,0.00000613,0.00000434,-0.00000988,-0.0000142 8,-0.00007240,-0.00007401,0.00019783,-0.00002834,-0.00013728,-0.000043 40,-0.00002124,-0.00009515,0.00004818,0.00001525,0.00004311,-0.0000138 9,-0.00002557,-0.00005539,-0.00000059,0.00000051,0.00001342,0.00007552 ,0.00012643,0.00002692,-0.00006775,-0.00008099,-0.00003137,-0.00003664 ,-0.00003524,-0.00001296,0.00002194,0.00002392,0.00001904,0.00001417,- 0.00000085,-0.00000706,-0.00001125,-0.00000910,-0.00000756,0.00000723, -0.00001330,0.00001779,-0.00030204,0.00007746,0.00003610,-0.00092037,0 .00273910,-0.00150032,0.00049105,0.00201199,-0.00015472,-0.00029350,-0 .00058991,0.00027647,-0.00033526,0.00016835,-0.00012217,-0.00005416,-0 .00002239,-0.00004506,0.00012896,-0.00001951,-0.00000799,-0.00000294,0 .00005865,-0.00007275,-0.00004274,-0.00009647,-0.00004142,0.00118029,- 0.00012363,0.00049402,-0.00041204,-0.00010234,-0.00062397,0.01357438,0 .00974330,-0.00107172,-0.00444674,-0.00130832,-0.00301478,-0.00175139, 0.00026511,0.00062851,-0.00003289,-0.00009065,-0.00028843,0.00010023,0 .00004857,0.00006941,-0.00022632,0.00010767,-0.00008365,0.00023422,-0. 00012594,0.00007161,0.00018728,0.00001294,0.00001392,0.00324651,0.0128 0151,0.00559951,-0.02447007,-0.00136952,0.00588298,-0.02082051,0.00569 463,-0.07158900,0.00954472,-0.05914581,0.55158027,-0.00079636,-0.00013 084,0.00022513,-0.00154295,-0.00009282,0.00053226,-0.00003659,-0.00018 635,-0.00006007,-0.00019577,-0.00012081,-0.00013785,0.00018090,0.00009 671,-0.00003779,-0.00001890,-0.00003630,0.00002809,0.00006242,0.000047 02,-0.00001769,0.00001397,0.00001127,0.00000133,0.00013299,-0.00006083 ,-0.00000583,0.00112407,-0.00011048,-0.00045769,0.00157987,0.00062247, -0.00023623,0.00037242,0.00026379,-0.00015458,-0.00023796,-0.00008167, 0.00015550,0.00025198,0.00017027,0.00011410,-0.00010307,-0.00007135,-0 .00001402,-0.00034946,0.00014075,0.00012804,0.00023319,-0.00017160,-0. 00010268,0.00033602,-0.00013596,-0.00014123,-0.00011514,0.00024209,0.0 0007557,0.00001845,-0.00001162,-0.00002470,0.00002945,-0.00001482,0.00 000276,-0.00002215,0.00002152,0.00001121,-0.00341170,-0.00074131,0.001 27779,-0.04624724,-0.00934367,0.00257506,0.00040936,0.00133640,0.00180 096,-0.00135827,-0.00010729,-0.00136569,-0.00056465,-0.00049828,0.0000 4184,0.00099004,0.00027077,0.00058811,0.00003880,-0.00018808,-0.000004 93,0.00007996,0.00000091,0.00023450,0.00023054,0.00009841,-0.00003953, 0.00075948,0.00212862,-0.00005734,0.00095046,0.00057911,0.00865836,-0. 13760457,-0.01707455,0.03136268,0.00021104,-0.00291493,-0.00061511,0.0 0048906,0.00109763,-0.00008921,0.00184639,-0.00075862,0.00028578,-0.00 056452,-0.00012349,0.00013141,0.00058315,-0.00238416,-0.00025091,-0.00 116809,0.00139629,0.00010630,0.00032988,0.00127612,0.00031620,-0.10856 781,0.03929666,-0.01885630,-0.00219561,0.00074481,-0.00144821,-0.01455 522,-0.02940672,-0.00645528,-0.07787261,-0.02040386,-0.01206315,0.4600 7594,-0.00012909,-0.00001320,0.00004086,-0.00020926,0.00002023,-0.0000 0269,0.00001218,-0.00000836,0.00001934,-0.00002558,-0.00001401,-0.0000 1301,0.00003240,0.00001441,-0.00000832,-0.00000412,-0.00000756,0.00000 388,0.00000723,0.00000630,-0.00000300,0.00000256,0.00000279,0.00000097 ,-0.00002013,-0.00001216,0.00000203,0.00015903,0.00000575,-0.00007201, -0.00004777,0.00014461,-0.00013524,0.00001597,0.00001609,-0.00002828,- 0.00001489,-0.00001144,0.00001803,0.00003548,0.00001922,0.00000551,-0. 00001906,-0.00001009,0.00000214,-0.00005984,0.00002794,0.00002668,0.00 004158,-0.00004163,-0.00002745,0.00005754,-0.00002562,-0.00002593,-0.0 0001986,0.00005839,0.00001734,0.00000601,-0.00000298,-0.00000599,0.000 00495,-0.00000437,-0.00000054,-0.00000435,0.00000397,0.00000539,-0.000 73077,0.00000951,0.00048891,-0.00475645,-0.01655172,-0.00517932,0.0057 9388,0.00250239,0.00421851,-0.00013437,-0.00109722,-0.00126736,-0.0003 1141,-0.00033140,-0.00002161,0.00025134,0.00006505,0.00012968,-0.00023 176,-0.00000795,-0.00003833,0.00006302,-0.00002721,0.00025157,0.000024 39,0.00003638,-0.00002006,-0.00466123,-0.00013932,-0.00259739,-0.00049 075,0.00171390,0.00190012,-0.01767605,-0.04398591,0.01950162,-0.002384 38,-0.00010120,0.00036160,0.00080425,-0.00063671,0.00013777,0.00103747 ,-0.00053678,0.00030739,-0.00018425,-0.00006717,0.00007419,-0.00024121 ,-0.00010483,-0.00002019,0.00025361,0.00001008,0.00011084,0.00029748,0 .00020576,0.00011057,0.03873624,-0.12258382,0.00844210,0.00070475,0.00 312306,-0.00000977,-0.01078849,0.00415158,0.00134281,-0.00355894,-0.13 053619,-0.00482401,-0.00457819,0.41958924,0.00037364,0.00005773,-0.000 10349,0.00068714,0.00011119,-0.00032669,0.00006438,0.00008362,0.000075 58,0.00009948,0.00006212,0.00007850,-0.00008991,-0.00004573,0.00001269 ,0.00000925,0.00000838,-0.00000272,-0.00002489,-0.00001905,0.00000377, -0.00000683,-0.00000519,0.00000107,-0.00012016,0.00002490,0.00000056,- 0.00052811,0.00004696,0.00018839,-0.00090967,-0.00024842,-0.00016396,- 0.00022630,-0.00012336,0.00002950,0.00012747,0.00003532,-0.00007219,-0 .00012356,-0.00008064,-0.00008032,0.00004604,0.00002904,0.00001836,0.0 0016703,-0.00007483,-0.00005402,-0.00011127,0.00008830,0.00004463,-0.0 0016039,0.00006740,0.00006266,0.00005677,-0.00011951,-0.00003376,-0.00 000904,0.00000618,0.00001081,-0.00001599,0.00000743,-0.00000073,0.0000 1157,-0.00001035,-0.00000452,0.00010417,0.00000523,-0.00110057,-0.0021 3136,-0.00331182,0.02161796,-0.00237444,-0.00217284,-0.00309306,0.0005 4673,0.00061509,0.00166657,0.00038128,0.00016972,0.00063222,-0.0003727 8,-0.00008358,-0.00014173,-0.00004703,0.00006672,-0.00000224,-0.000050 79,0.00015345,-0.00026064,-0.00002744,-0.00009376,-0.00006604,-0.00440 529,-0.00084352,-0.00125687,-0.00164593,-0.00114789,-0.00518528,0.0648 4201,0.02259423,-0.13403474,0.00051377,0.00178562,0.00030525,-0.000170 01,-0.00005995,0.00024524,-0.00130066,0.00053725,-0.00051566,0.0003407 4,0.00006381,-0.00005385,-0.00020768,0.00053091,0.00020350,0.00033099, -0.00022979,-0.00037364,0.00002300,-0.00025732,-0.00011882,-0.00935401 ,0.00608646,-0.07411250,0.00286079,0.00441890,-0.00050726,-0.00209692, 0.00090124,0.00259212,-0.00623228,-0.00174128,-0.07425146,0.06090055,0 .00314542,0.61866133,0.00004998,0.00000522,-0.00001494,0.00008975,0.00 001771,-0.00002858,0.00000093,0.00001392,0.00000564,0.00001012,0.00000 909,0.00001168,-0.00001042,-0.00000583,0.00000196,0.00000055,-0.000000 23,-0.00000081,-0.00000369,-0.00000324,0.00000038,-0.00000057,-0.00000 106,0.00000017,-0.00001091,0.00000401,0.00000043,-0.00006884,-0.000003 13,0.00002437,-0.00009438,-0.00005518,0.00000069,-0.00002054,-0.000017 50,0.00000728,0.00001383,0.00000610,-0.00000974,-0.00001314,-0.0000116 4,-0.00001080,0.00000463,0.00000347,0.00000235,0.00002415,0.00000307,- 0.00000652,-0.00001793,0.00000301,0.00000635,-0.00002125,0.00000452,0. 00000794,0.00000769,-0.00001241,-0.00000426,-0.00000104,0.00000050,0.0 0000141,-0.00000187,0.00000063,-0.00000025,0.00000144,-0.00000203,-0.0 0000072,0.00016218,0.00003869,0.00007807,0.00088141,0.00122932,0.00170 711,-0.00044857,-0.00025775,-0.00045460,0.00010915,0.00009313,0.000210 63,0.00001824,0.00004424,0.00002018,-0.00004567,-0.00000202,-0.0000281 9,0.00000107,0.00000474,0.00000924,-0.00000896,0.00000642,-0.00002885, -0.00001728,-0.00000851,-0.00000038,-0.00006662,-0.00000363,-0.0000077 4,-0.00009147,-0.00020135,-0.00051673,-0.00606960,0.00227189,-0.000823 94,0.00006204,0.00012148,0.00001932,-0.00001609,-0.00002797,0.00000982 ,-0.00019653,0.00006917,-0.00006062,0.00005083,0.00001689,-0.00000947, -0.00012349,0.00018542,0.00000792,0.00014417,-0.00012221,-0.00002902,0 .00002904,-0.00007616,-0.00001486,-0.15998908,0.00142589,0.13054814,0. 00312528,0.00070506,-0.00052035,0.00007631,0.00017580,0.00006808,0.000 25143,0.00025429,-0.00000633,-0.01424975,-0.00044292,0.01558223,0.1729 1450,-0.00004866,-0.00000707,0.00001418,-0.00009566,-0.00001411,0.0000 3604,0.00000250,-0.00001379,0.00000128,-0.00000931,-0.00000609,-0.0000 0815,0.00001052,0.00000533,-0.00000275,-0.00000009,-0.00000089,0.00000 174,0.00000407,0.00000305,-0.00000101,0.00000073,0.00000125,0.00000012 ,0.00001012,-0.00000320,-0.00000125,0.00006865,-0.00000174,-0.00002865 ,0.00010572,0.00005452,-0.00001445,0.00001385,0.00001675,-0.00001338,- 0.00001169,-0.00000585,0.00001020,0.00001188,0.00000961,0.00000563,-0. 00000471,-0.00000342,-0.00000044,-0.00002016,0.00000599,0.00000727,0.0 0001455,-0.00000985,-0.00000669,0.00001958,-0.00000743,-0.00000820,-0. 00000679,0.00001561,0.00000465,0.00000130,-0.00000079,-0.00000153,0.00 000187,-0.00000094,0.00000007,-0.00000151,0.00000152,0.00000085,-0.000 17594,-0.00006315,-0.00008109,-0.00061456,-0.00101835,-0.00172427,0.00 042433,0.00030976,0.00039890,-0.00009898,-0.00008092,-0.00018124,-0.00 002644,-0.00003399,-0.00000785,0.00003517,0.00001274,0.00002630,-0.000 00452,-0.00000934,-0.00000689,0.00000822,-0.00000460,0.00002994,0.0000 1769,0.00000588,-0.00000257,0.00012606,0.00001056,0.00000884,0.0000871 4,0.00016179,0.00044988,0.00652762,-0.00160567,0.00052455,-0.00011963, -0.00015560,-0.00003438,0.00003957,0.00002944,-0.00000190,0.00017910,- 0.00007758,0.00004587,-0.00004535,-0.00001228,0.00001139,0.00008648,-0 .00017903,0.00001088,-0.00013597,0.00010419,-0.00006138,-0.00001733,0. 00007396,0.00000535,-0.00281972,-0.05157669,0.00675147,0.00203148,0.00 223251,-0.00161853,0.00063961,-0.00193615,-0.00305533,0.00038844,0.000 49723,0.00014835,0.01391811,0.00230141,-0.01604107,0.00140326,0.054108 81,0.00002764,0.00000927,-0.00000639,0.00006466,-0.00001511,-0.0000312 1,0.00000596,-0.00000163,-0.00000476,0.00001157,0.00000118,0.00000082, -0.00000961,-0.00000401,0.00000186,0.00000309,0.00000548,0.00000027,-0 .00000205,-0.00000075,0.00000128,-0.00000130,0.00000022,-0.00000052,-0 .00000247,0.00000148,0.00000103,-0.00004107,0.00002037,0.00002435,-0.0 0005720,0.00000100,0.00001831,-0.00001546,-0.00000209,0.00001187,0.000 00430,0.00000050,-0.00000823,-0.00001324,-0.00000295,0.00000085,0.0000 0712,0.00000327,-0.00000061,0.00000809,-0.00002912,-0.00000823,-0.0000 0205,0.00002254,0.00000565,-0.00001200,0.00001309,0.00000718,0.0000036 6,-0.00001558,-0.00000453,-0.00000173,0.00000106,0.00000138,-0.0000011 0,0.00000140,0.00000054,0.00000082,0.00000053,-0.00000100,0.00006520,0 .00000397,0.00005975,0.00013656,-0.00007324,0.00036032,-0.00011772,-0. 00009815,-0.00010480,0.00002678,0.00000355,0.00003904,0.00002354,-0.00 000128,-0.00001191,-0.00001435,0.00000515,-0.00000803,0.00000396,0.000 00227,0.00000138,-0.00000081,0.00000088,-0.00000932,-0.00000686,0.0000 0057,0.00000404,0.00000664,-0.00000045,-0.00001954,-0.00010629,0.00006 130,-0.00015577,-0.00208472,0.00111423,0.00095328,0.00009173,0.0001064 5,0.00003361,-0.00002861,-0.00001272,-0.00000614,-0.00005167,0.0000457 1,0.00000608,0.00001046,-0.00000506,-0.00001010,0.00023006,-0.00014463 ,0.00007712,-0.00023921,0.00012505,-0.00012756,-0.00013471,0.00000349, -0.00005028,0.12430796,-0.00475128,-0.18883939,0.00450073,0.00341296,- 0.00063090,-0.00035146,-0.00115746,-0.00063152,0.00006556,0.00012792,- 0.00023273,-0.00167818,0.00047495,0.00349468,-0.13056603,0.00161378,0. 22216930,0.00005829,0.00001430,-0.00001520,0.00012899,-0.00000428,-0.0 0005791,0.00000409,0.00001090,-0.00000090,0.00001748,0.00000456,0.0000 0650,-0.00001601,-0.00000702,0.00000354,0.00000235,0.00000530,-0.00000 140,-0.00000489,-0.00000258,0.00000199,-0.00000168,-0.00000076,-0.0000 0058,-0.00001082,0.00000395,0.00000220,-0.00008540,0.00002241,0.000042 66,-0.00014069,-0.00003550,0.00002884,-0.00002706,-0.00001540,0.000017 03,0.00001451,0.00000380,-0.00001371,-0.00002040,-0.00000955,-0.000003 70,0.00000910,0.00000559,0.00000010,0.00001756,-0.00003600,-0.00001210 ,-0.00000903,0.00003158,0.00000964,-0.00002238,0.00001856,0.00001176,0 .00000674,-0.00002697,-0.00000730,-0.00000264,0.00000160,0.00000237,-0 .00000208,0.00000227,0.00000055,0.00000164,-0.00000013,-0.00000181,0.0 0021338,0.00004134,0.00013304,0.00084453,-0.00050565,0.00066095,-0.000 00996,-0.00020707,-0.00012842,0.00010021,-0.00001369,0.00006837,0.0000 2903,0.00000668,-0.00002816,-0.00002829,-0.00000453,-0.00002765,-0.000 00822,0.00001509,0.00000787,-0.00000118,-0.00000337,-0.00001072,-0.000 02099,0.00000018,0.00000777,-0.00028208,-0.00000201,-0.00010633,-0.000 31015,-0.00006175,-0.00027575,-0.00267966,-0.00174863,0.00020802,0.000 09574,0.00025983,0.00016242,0.00002531,-0.00011789,-0.00001784,-0.0001 1668,0.00007313,0.00000757,0.00003131,-0.00000017,-0.00001532,0.000059 20,0.00009105,0.00004646,-0.00002674,-0.00003721,-0.00003513,-0.000075 58,-0.00007609,-0.00003934,-0.00096060,0.00037555,-0.00060565,0.004246 12,0.01113625,0.00162809,-0.08054245,-0.07382354,-0.02232255,-0.013868 25,-0.03357843,-0.00879754,-0.00392084,0.00394347,0.00083266,0.0000834 3,-0.00009832,0.00011201,0.08217333,0.00002747,0.00000921,-0.00000646, 0.00006084,-0.00001424,-0.00002761,0.00000552,0.00000060,0.00000014,0. 00001092,-0.00000021,0.00000025,-0.00000942,-0.00000342,0.00000185,0.0 0000184,0.00000423,-0.00000028,-0.00000178,-0.00000037,0.00000125,-0.0 0000116,-0.00000008,-0.00000056,-0.00000209,0.00000208,0.00000077,-0.0 0003989,0.00001920,0.00002274,-0.00005468,-0.00000468,0.00002149,-0.00 001646,-0.00000296,0.00000606,0.00000688,-0.00000005,-0.00000557,-0.00 001251,-0.00000253,0.00000077,0.00000621,0.00000306,-0.00000060,0.0000 0685,-0.00003257,-0.00000814,-0.00000126,0.00002653,0.00000601,-0.0000 1146,0.00001442,0.00000710,0.00000344,-0.00001874,-0.00000494,-0.00000 192,0.00000101,0.00000160,-0.00000113,0.00000166,0.00000050,0.00000097 ,0.00000055,-0.00000142,0.00006781,0.00001301,0.00004895,0.00026546,0. 00000212,0.00004476,-0.00004913,-0.00009471,-0.00004393,0.00003762,-0. 00000991,0.00001390,0.00001975,-0.00000097,-0.00002196,-0.00000357,-0. 00000078,-0.00000545,-0.00000109,0.00000775,0.00000315,-0.00000003,-0. 00000370,-0.00000384,-0.00000692,0.00000129,0.00000448,-0.00000040,0.0 0000612,0.00000283,-0.00013276,0.00001276,-0.00003686,-0.00011804,0.00 033087,0.00015152,0.00008866,0.00010608,0.00005582,0.00000525,-0.00004 301,-0.00001981,-0.00004307,0.00003976,0.00001629,0.00000981,-0.000004 89,-0.00000934,0.00012269,-0.00004441,0.00003879,-0.00011328,0.0000487 8,-0.00004142,-0.00007949,-0.00001403,-0.00002688,0.00089526,0.0010556 5,0.00105933,-0.01155891,-0.02115040,-0.00571784,-0.07425282,-0.258156 48,-0.05457279,0.00044802,-0.00047623,-0.00040163,0.00091241,0.0006560 1,-0.00082299,0.00000373,0.00023842,-0.00010862,0.07804046,0.27662392, 0.00000877,0.00000266,-0.00000226,0.00002105,-0.00000257,-0.00000983,- 0.00000102,0.00000135,-0.00000343,0.00000215,-0.00000034,-0.00000070,- 0.00000256,-0.00000090,0.00000101,0.00000028,0.00000124,-0.00000042,-0 .00000089,-0.00000041,0.00000061,-0.00000032,-0.00000020,-0.00000027,- 0.00000065,0.00000038,0.00000051,-0.00001292,0.00000452,0.00000808,-0. 00002092,-0.00000600,0.00001153,-0.00000107,-0.00000187,0.00000573,0.0 0000091,0.00000074,-0.00000262,-0.00000242,-0.00000065,0.00000186,0.00 000140,0.00000085,-0.00000090,0.00000158,-0.00000835,-0.00000235,-0.00 000056,0.00000744,0.00000178,-0.00000305,0.00000384,0.00000212,0.00000 078,-0.00000580,-0.00000141,-0.00000048,0.00000038,0.00000044,-0.00000 038,0.00000044,0.00000011,0.00000037,0.00000002,-0.00000028,0.00002298 ,0.00000823,0.00001167,0.00006353,-0.00000244,0.00002289,-0.00000570,- 0.00000367,-0.00000984,0.00001559,-0.00000903,0.00000307,0.00000756,0. 00000204,-0.00001197,0.00000270,-0.00000279,-0.00000003,-0.00000142,0. 00000345,0.00000187,0.00000005,-0.00000280,-0.00000089,-0.00000223,-0. 00000036,0.00000140,-0.00001100,0.00000035,-0.00000009,-0.00002730,-0. 00000239,0.00000657,-0.00009188,0.00009176,0.00009413,-0.00003692,0.00 003077,0.00000251,-0.00000146,-0.00003047,-0.00001087,-0.00001493,0.00 001303,0.00000620,0.00000399,-0.00000048,-0.00000315,0.00001655,0.0000 1030,0.00000122,-0.00000803,-0.00000387,0.00001025,-0.00001343,-0.0000 0898,-0.00000076,-0.00121738,-0.00073124,-0.00179072,0.00658943,0.0186 4846,0.00611913,-0.02363720,-0.05601245,-0.06289447,-0.00202963,-0.002 80351,0.00060567,0.00010877,-0.00002688,-0.00013608,0.00017540,0.00064 790,-0.00004077,0.02263385,0.06757476,0.08627699,-0.00000491,-0.000000 32,0.00000142,-0.00000693,-0.00000119,-0.00000226,-0.00000080,-0.00000 110,-0.00000356,-0.00000133,0.00000021,-0.00000213,0.00000189,0.000000 18,0.00000028,0.00000039,0.00000062,0.,0.00000007,-0.00000029,0.000000 30,0.00000005,0.00000041,-0.00000030,0.00000054,-0.00000045,0.00000034 ,0.00000579,0.00000022,0.00000044,-0.00000184,0.00000743,0.00000881,0. 00000259,0.00000062,0.00000383,-0.00000216,-0.00000033,-0.00000087,0.0 0000103,0.00000028,0.00000273,0.00000009,0.00000018,-0.00000106,-0.000 00004,0.00000568,-0.00000076,0.00000052,-0.00000649,0.00000051,0.00000 105,-0.00000256,0.00000037,-0.00000054,0.00000564,-0.00000013,0.000000 14,-0.00000056,0.00000010,0.00000094,-0.00000026,-0.00000014,-0.000000 73,0.00000020,-0.00000040,-0.00002404,0.00002160,-0.00003884,0.0001201 9,-0.00027132,0.00024056,-0.00010649,-0.00017314,-0.00003276,-0.000009 31,0.00004427,0.00000093,0.00001189,-0.00001983,0.00000826,0.00000277, -0.00000317,0.00000158,0.00003453,0.00002319,-0.00001066,0.00000142,-0 .00000287,-0.00000353,0.00000320,0.00000792,0.00000254,-0.00005710,0.0 0000646,-0.00004414,0.00003166,0.00010116,0.00000030,-0.00050170,0.000 77027,-0.00056562,-0.00005907,0.00024631,0.00022224,-0.00029630,0.0001 7019,-0.00007437,0.00001559,-0.00000107,0.00000019,-0.00000607,-0.0000 0235,-0.00000141,0.00003184,-0.00002134,0.00000538,-0.00002440,0.00001 548,-0.00000164,-0.00000795,0.00001093,0.00000468,-0.00161001,-0.00242 142,-0.00136304,-0.00469410,-0.00354060,0.00306470,-0.01377788,0.02509 598,-0.02545640,-0.08052253,0.05102806,-0.05125201,0.00637252,-0.01119 560,0.00668439,0.00000634,-0.00004801,0.00003086,0.00160449,-0.0004049 4,0.00014053,0.08167613,-0.00002480,0.00000549,0.00001111,-0.00002749, -0.00002033,-0.00000860,0.00002035,-0.00001348,0.00001525,0.00000560,- 0.00000758,-0.00000588,-0.00000070,0.00000245,-0.00000273,0.00000167,0 .00000366,0.00000129,0.00000270,0.00000432,-0.00000032,-0.00000061,0.0 0000125,0.00000026,-0.00000147,-0.00000159,-0.00000099,0.00002795,0.00 003017,-0.00000882,0.00001608,0.00008832,-0.00002765,-0.00001958,0.000 01186,-0.00001945,0.00000382,-0.00000801,0.00000778,-0.00000354,0.0000 0817,0.00000116,0.00000123,-0.00000063,0.00000133,-0.00002403,-0.00004 858,0.00000395,0.00002233,0.00003182,-0.00000603,0.00001366,0.00001346 ,-0.00000524,-0.00000635,-0.00000887,0.00000316,0.00000016,0.00000183, -0.00000127,-0.00000045,0.00000124,0.00000095,-0.00000029,0.00000373,0 .00000161,0.00002077,0.00000656,0.00003022,0.00101780,-0.00071958,0.00 100327,-0.00054994,-0.00068526,-0.00020504,-0.00011163,0.00001743,0.00 019969,0.00001377,-0.00010852,0.00002425,-0.00003394,-0.00001269,-0.00 003595,0.00006115,0.00009934,-0.00002078,0.00000478,0.00004277,-0.0000 7279,-0.00000149,0.00002046,0.00000782,-0.00023470,0.00005853,-0.00009 950,-0.00027329,0.00033429,-0.00034621,-0.00280722,0.00020666,-0.00006 326,0.00101596,0.00021646,-0.00043457,-0.00078156,0.00049076,0.0000360 8,0.00004473,0.00007808,-0.00004392,-0.00003304,-0.00003256,-0.0000009 1,0.00022386,-0.00022303,0.00006529,-0.00023896,0.00017178,-0.00010468 ,-0.00010668,0.00005430,-0.00003518,-0.00367220,-0.00420917,-0.0017747 8,-0.00104872,0.00023537,0.00007488,-0.00081489,0.00015886,0.00103743, 0.05282344,-0.15855894,0.10803900,0.01222614,-0.02281220,0.01574782,-0 .00000229,-0.00018435,0.00002083,0.00038618,0.00086517,-0.00036250,-0. 05347228,0.16844567,0.00002253,0.00000069,-0.00000902,0.00004907,0.000 00409,-0.00001830,-0.00001598,0.00000754,-0.00002485,-0.00000096,0.000 00241,0.00000009,-0.00000296,-0.00000300,0.00000418,0.00000097,0.00000 107,0.00000071,-0.00000313,-0.00000337,0.00000124,-0.00000053,-0.00000 075,-0.00000119,-0.00000103,0.00000085,0.00000261,-0.00003172,-0.00000 872,0.00002341,-0.00004718,-0.00005653,0.00003497,0.00001586,-0.000006 32,0.00003258,-0.00000942,0.00000437,-0.00001619,0.00000062,-0.0000039 2,0.00000601,0.00000145,0.00000117,-0.00000266,0.00001362,0.00001708,- 0.00000978,-0.00001055,-0.00001255,0.00001086,-0.00001063,-0.00000355, 0.00000851,0.00000457,0.00000347,-0.00000673,-0.00000280,-0.00000137,0 .00000234,0.00000153,0.00000029,0.00000056,-0.00000051,-0.00000120,-0. 00000401,-0.00000844,0.00000723,0.00001944,-0.00040615,0.00013121,-0.0 0033031,0.00020607,0.00036261,0.00022255,0.00008888,0.00003380,-0.0001 1492,0.00001753,0.00006179,-0.00001317,0.00001563,0.00000846,0.0000179 5,-0.00009285,-0.00010907,0.00000805,-0.00000637,-0.00002257,0.0000521 9,0.00000024,-0.00000644,-0.00000051,0.00002937,-0.00003674,-0.0000211 6,0.00009899,-0.00006344,0.00017086,0.00008297,-0.00012126,0.00041163, -0.00037712,-0.00044169,0.00069138,0.00116495,-0.00013063,0.00017302,- 0.00004680,-0.00003404,0.00004321,0.00002246,0.00001545,-0.00001254,-0 .00002979,0.00006849,-0.00000646,0.00004034,-0.00004792,0.00002189,0.0 0000840,-0.00002631,0.00000417,0.00030679,-0.00181917,0.00040939,0.000 62835,-0.00082241,-0.00049078,-0.00107604,0.00205945,-0.00056778,-0.05 297200,0.10878936,-0.15349202,-0.00052433,-0.00489138,0.00440834,-0.00 004754,0.00006398,0.00003505,-0.00013682,-0.00006300,0.00003627,0.0571 0952,-0.11211981,0.18731339,-0.00004179,-0.00001569,0.00001020,-0.0001 4433,0.00002934,0.00005347,0.00002513,-0.00001119,0.00004159,-0.000011 27,0.00000150,-0.00000265,0.00001025,0.00000539,-0.00000452,-0.0000031 6,-0.00000953,0.00000322,0.00000709,0.00000347,-0.00000338,0.00000142, 0.00000059,0.00000109,-0.00000752,-0.00000277,-0.00000773,0.00006840,- 0.00002709,-0.00005789,0.00012062,0.00005383,-0.00015370,-0.00002232,0 .00000561,-0.00005043,0.00001402,-0.00000240,0.00001677,0.00001207,0.0 0000619,-0.00000968,-0.00000846,-0.00000561,0.00000405,-0.00000723,0.0 0002883,0.00001219,0.00000204,-0.00002103,-0.00000947,0.00001418,-0.00 001373,-0.00000999,-0.00000322,0.00001467,0.00000562,0.00000218,-0.000 00122,-0.00000187,0.00000041,-0.00000145,-0.00000057,-0.00000039,-0.00 000077,0.00000159,-0.00067293,-0.00006206,-0.00108063,0.00462280,0.000 72880,0.00431747,-0.00011816,0.00008038,-0.00034180,0.00000024,0.00021 060,0.00024935,0.00007831,0.00004143,0.00041734,-0.00005605,-0.0000238 3,0.00000636,0.00010473,-0.00012052,-0.00006252,-0.00003885,0.00005577 ,-0.00005804,0.00007232,-0.00003856,-0.00007781,0.00008389,-0.00010312 ,-0.00056478,-0.00562282,-0.00114543,-0.00186280,-0.00550669,-0.002919 86,0.03747092,-0.00015602,-0.00002540,-0.00013302,-0.00007395,0.000200 64,0.00006717,-0.00006480,-0.00003894,-0.00015294,0.00001150,0.0000076 0,0.00003123,0.00016447,-0.00045916,0.00001650,-0.00010062,0.00025596, -0.00004973,0.00017346,0.00032165,0.00009296,-0.00503351,-0.00124560,- 0.01984158,0.00167997,0.00164480,-0.00024806,0.00014445,-0.00013836,-0 .00047224,0.00054965,0.00076970,-0.00763538,-0.06696655,-0.00104936,-0 .07537100,-0.00022270,-0.00019197,-0.00073564,-0.00002231,-0.00006978, 0.00013430,0.00094037,-0.00014203,0.00016399,0.08207098,-0.00000353,-0 .00000545,-0.00000074,-0.00002492,0.00001626,0.00001697,-0.00000003,0. 00000383,0.00001097,-0.00000446,0.00000122,0.00000241,0.00000238,0.000 00108,-0.00000041,-0.00000186,-0.00000501,0.00000132,0.00000099,-0.000 00005,-0.00000112,0.00000049,-0.00000057,0.00000019,-0.00000410,0.0000 0089,-0.00000205,0.00000797,-0.00001677,-0.00001161,0.00001375,-0.0000 2354,-0.00003133,-0.00000272,-0.00000295,-0.00001090,0.00000334,0.0000 0078,0.00000149,0.00000519,-0.00000050,-0.00000493,-0.00000387,-0.0000 0187,0.00000198,0.00000151,0.00001697,0.00000183,-0.00000361,-0.000010 33,0.00000100,0.00000150,-0.00000606,-0.00000120,-0.00000017,0.0000033 2,-0.00000018,-0.00000025,-0.00000071,0.00000025,0.00000067,-0.0000001 0,-0.00000005,-0.00000025,-0.00000076,-0.00000113,0.00002859,-0.000388 59,-0.00024273,0.00107336,0.00130985,0.00028490,0.00011606,-0.00002752 ,-0.00024629,0.00010187,0.00012233,-0.00000918,0.00009231,0.00004088,0 .00014215,0.00002611,0.00002603,0.00002157,0.00002657,-0.00004933,-0.0 0000252,0.00001040,-0.00002281,0.00002282,0.00002866,-0.00001443,-0.00 003062,0.00001459,-0.00005103,-0.00002997,-0.00139955,-0.00001196,-0.0 0005464,-0.00194050,0.00045871,0.00952260,0.00007366,0.00005375,0.0001 8899,0.00019538,-0.00025689,-0.00010911,-0.00007445,-0.00002224,-0.000 00996,0.00001073,0.00001710,0.00000562,-0.00036073,0.00017813,-0.00009 435,0.00025402,-0.00009253,-0.00000225,0.00014089,-0.00002640,0.000041 91,0.00665194,0.00193373,0.02189464,-0.00093769,-0.00171062,0.00011556 ,0.00046312,-0.00156804,-0.00065768,-0.00664105,0.00028172,-0.02777657 ,-0.00233811,-0.05190979,-0.01419724,-0.00020434,0.00127948,-0.0000440 8,-0.00047060,-0.00004606,-0.00007182,0.00066296,0.00056536,-0.0003884 6,0.00260890,0.05730719,-0.00002431,-0.00000137,0.00000720,-0.00002447 ,-0.00002113,0.00000128,-0.00001385,-0.00000535,-0.00002377,-0.0000062 7,-0.00000696,-0.00000672,0.00000519,0.00000286,0.00000023,0.00000049, 0.00000181,0.00000092,0.00000035,0.00000088,0.00000047,0.00000014,0.00 000028,-0.00000054,0.00001088,-0.00000271,0.00000600,0.00003339,0.0000 0402,0.00000113,0.00006872,0.00002473,0.00004817,0.00003283,0.00001271 ,0.00001642,-0.00002146,-0.00000313,0.,0.00000925,0.00000667,0.0000109 9,-0.00000210,-0.00000172,-0.00000258,-0.00001494,-0.00000284,0.000000 83,0.00001089,-0.00000127,-0.00000046,0.00001165,-0.00000202,-0.000002 74,-0.00000444,0.00000696,0.00000104,-0.00000024,-0.00000020,-0.000000 33,0.00000149,-0.00000015,0.00000049,-0.00000102,0.00000130,-0.0000004 3,-0.00043090,-0.00010389,0.00091737,-0.00425575,-0.00046158,-0.004134 58,0.00033542,0.00023439,0.00010080,-0.00008299,-0.00010420,-0.0001945 4,-0.00019487,-0.00003839,-0.00026383,0.00010067,0.00008142,-0.0000241 3,-0.00004266,-0.00001562,0.00005031,0.00001734,-0.00001825,0.00004856 ,-0.00005278,0.00003414,0.00003965,0.00020849,0.00002016,0.00003586,-0 .00468487,-0.00111976,0.00144623,0.01046528,0.00230401,-0.02004107,-0. 00012902,-0.00016703,0.00017087,0.00017804,-0.00014170,-0.00002699,0.0 0011852,-0.00002895,0.00008138,-0.00003445,-0.00000780,-0.00000965,0.0 0001787,-0.00002125,-0.00000014,-0.00010557,0.00003560,-0.00003371,-0. 00007065,-0.00003604,-0.00003397,-0.00218807,-0.00053983,-0.00483067,0 .00035663,0.00024097,-0.00014749,-0.00001919,-0.00120463,-0.00061184,- 0.00282243,0.00084866,-0.00437363,-0.06420337,-0.01059444,-0.31021578, 0.00012703,0.00027764,0.00123821,-0.00020285,0.00009183,0.00003864,0.0 0029137,0.00014430,0.00152468,0.06742664,0.01094468,0.33682139,0.00002 028,0.00000759,-0.00000488,0.00005313,-0.00001333,-0.00002792,0.000001 53,-0.00000048,-0.00000851,0.00000788,-0.00000054,-0.00000167,-0.00000 717,-0.00000291,0.00000231,0.00000232,0.00000458,0.00000028,-0.0000018 9,-0.00000076,0.00000138,-0.00000113,0.00000008,-0.00000080,-0.0000014 6,0.00000102,0.00000146,-0.00003119,0.00001665,0.00002230,-0.00004910, -0.00000205,0.00002442,-0.00000771,-0.00000151,0.00001489,0.00000079,0 .00000022,-0.00000881,-0.00000866,-0.00000134,0.00000402,0.00000516,0. 00000247,-0.00000153,0.00000393,-0.00002443,-0.00000795,0.00000037,0.0 0001838,0.00000617,-0.00000798,0.00001047,0.00000654,0.00000208,-0.000 01192,-0.00000467,-0.00000200,0.00000070,0.00000146,-0.00000021,0.0000 0137,0.00000072,0.00000026,0.00000078,-0.00000166,0.00005358,0.0000075 3,0.00003943,0.00018223,-0.00003544,0.00003743,-0.00005975,-0.00012128 ,-0.00005233,0.00002136,-0.00000120,0.00001084,0.00002375,-0.00000313, -0.00002133,-0.00000293,0.00000083,-0.00000403,-0.00000775,0.00000909, 0.00000450,-0.00000001,-0.00000285,-0.00000181,-0.00000471,0.00000280, 0.00000493,-0.00001166,0.00000108,-0.00000605,-0.00010749,0.00003807,- 0.00000518,-0.00038959,0.00012141,0.00015565,0.00013698,0.00009854,0.0 0007009,-0.00000080,-0.00001429,-0.00001393,-0.00003066,0.00003376,0.0 0001911,0.00000529,-0.00000470,-0.00001109,0.00014936,-0.00007480,0.00 004443,-0.00014865,0.00007064,-0.00005651,-0.00009120,-0.00000576,-0.0 0002901,0.00160527,-0.00436121,0.00103547,-0.04595516,0.00348663,-0.01 078629,0.00359366,-0.00569003,-0.00773678,0.00068786,-0.00073788,-0.00 058083,0.00059311,-0.00026807,0.00000060,-0.00021712,-0.00003815,-0.00 036418,0.00065595,0.00017655,0.00059370,-0.00003208,0.00012337,0.00019 219,-0.00003048,0.00010054,0.00002814,0.06572823,0.00002081,0.00000589 ,-0.00000516,0.00004625,-0.00000858,-0.00002102,0.00000302,-0.00000017 ,-0.00000415,0.00000753,0.00000184,0.00000092,-0.00000627,-0.00000305, 0.00000142,0.00000202,0.00000354,-0.00000003,-0.00000159,-0.00000095,0 .00000092,-0.00000081,0.00000016,-0.00000036,-0.00000158,0.00000106,0. 00000081,-0.00003037,0.00001185,0.00001708,-0.00004060,-0.00000302,0.0 0001469,-0.00000995,-0.00000272,0.00000964,0.00000321,0.00000116,-0.00 000624,-0.00000917,-0.00000294,0.00000052,0.00000502,0.00000242,-0.000 00067,0.00000850,-0.00001436,-0.00000579,-0.00000383,0.00001114,0.0000 0376,-0.00000979,0.00000732,0.00000529,0.00000321,-0.00000869,-0.00000 294,-0.00000088,0.00000061,0.00000087,-0.00000083,0.00000067,0.0000001 5,0.00000057,-0.00000002,-0.00000037,0.00004300,0.00000542,0.00003689, 0.00014863,-0.00000258,0.00004620,-0.00003141,-0.00005025,-0.00004275, 0.00001470,-0.00001271,0.00002001,0.00001380,0.00000252,-0.00001618,-0 .00000666,0.00000128,-0.00000552,-0.00000353,0.00000607,0.00000234,0.0 0000024,-0.00000057,-0.00000321,-0.00000534,-0.00000053,0.00000276,0.0 0000414,-0.00000202,-0.00000415,-0.00008999,0.00003284,-0.00003825,-0. 00019564,0.00012324,0.00004581,0.00001770,0.00004900,0.00001574,-0.000 01403,-0.00000823,0.00000221,-0.00003044,0.00002512,0.00000500,0.00000 900,-0.00000158,-0.00000616,0.00013816,-0.00007394,0.00004342,-0.00013 994,0.00006835,-0.00005952,-0.00008255,-0.00000399,-0.00003017,0.00087 289,-0.00476150,0.00248766,0.00351663,-0.08493579,-0.08173065,-0.00101 283,0.00973681,0.01759923,-0.00070850,-0.00018983,0.00015813,0.0003042 5,-0.00037895,-0.00002184,-0.00014941,-0.00033032,-0.00031528,-0.00072 660,0.00073378,0.00035702,0.00018692,0.00002655,0.00008882,-0.00011652 ,0.00006387,-0.00000518,0.00613920,0.10292335,-0.00000136,0.00000213,0 .00000073,0.00000565,-0.00000686,-0.00000713,-0.00000044,-0.00000179,- 0.00000480,0.00000061,-0.00000294,-0.00000355,-0.00000110,0.00000023,0 .00000091,0.00000048,0.00000148,0.00000045,-0.00000016,0.00000039,0.00 000052,-0.00000042,-0.00000001,-0.00000048,0.00000050,-0.00000026,0.00 000061,0.00000023,0.00000678,0.00000505,-0.00000588,0.00000604,0.00000 876,0.00000162,0.00000222,0.00000546,-0.00000241,-0.00000111,-0.000002 45,0.00000027,0.00000234,0.00000436,0.00000043,-0.00000003,-0.00000111 ,-0.00000507,-0.00001311,-0.00000228,0.00000489,0.00000949,0.00000212, 0.00000194,0.00000419,0.00000131,-0.00000124,-0.00000431,-0.00000171,- 0.00000105,0.00000024,0.00000055,0.00000045,0.00000074,0.00000058,-0.0 0000018,0.00000092,-0.00000107,0.00000581,-0.00000035,-0.00000125,0.00 002890,-0.00002071,-0.00002003,-0.00003893,-0.00008684,-0.00001053,0.0 0000227,0.00001158,-0.00000402,0.00001171,-0.00000886,-0.00000362,0.00 000291,-0.00000029,0.00000113,-0.00000283,0.00000511,0.00000121,0.0000 0030,-0.00000121,-0.00000054,0.00000105,0.00000350,0.00000220,-0.00000 622,0.00000442,0.00000038,-0.00001562,0.00001918,0.00003456,-0.0001494 7,0.00004570,0.00009190,0.00014715,0.00006000,0.00007246,0.00000796,-0 .00000652,-0.00001342,0.00000227,0.00001151,0.00001278,-0.00000513,-0. 00000448,-0.00000453,0.00003841,-0.00002965,0.00000681,-0.00003903,0.0 0002449,-0.00000705,-0.00002129,0.00000569,-0.00000197,0.00088916,0.00 051253,0.00164261,-0.00851538,-0.09102116,-0.28458787,0.00051319,-0.00 816334,-0.01522381,0.00049111,0.00018159,-0.00145116,0.00028811,-0.000 07506,-0.00006584,0.00015501,0.00024729,0.00014884,0.00033107,0.000591 12,0.00060220,-0.00022560,0.00003092,0.00012346,0.00004201,0.00008066, 0.00001446,0.00126008,0.09941976,0.30022444,0.00043683,0.00009150,-0.0 0011718,0.00086178,-0.00005734,-0.00033214,0.00004049,0.00005757,0.000 00378,0.00013105,0.00005945,0.00005624,-0.00010851,-0.00005770,0.00002 114,0.00002171,0.00004030,-0.00001279,-0.00003143,-0.00002282,0.000013 56,-0.00001014,-0.00000103,-0.00000273,-0.00004314,0.00003092,0.000009 88,-0.00061458,0.00013107,0.00028545,-0.00080493,-0.00025255,0.0002483 1,-0.00020748,-0.00010248,0.00009711,0.00011107,0.00003221,-0.00008052 ,-0.00016981,-0.00008579,-0.00003845,0.00008089,0.00004673,-0.00000102 ,0.00020721,-0.00015019,-0.00009173,-0.00012203,0.00013767,0.00006495, -0.00020506,0.00010275,0.00009197,0.00007079,-0.00014800,-0.00004911,- 0.00001121,0.00000653,0.00001604,-0.00001651,0.00000899,-0.00000217,0. 00001236,-0.00000929,-0.00000697,0.00101103,0.00017930,0.00090664,0.00 299079,-0.00017975,0.00074026,0.00003621,-0.00034291,-0.00047283,0.000 49912,-0.00023440,0.00018223,0.00013951,0.00015771,-0.00034322,-0.0001 0094,0.00000312,-0.00010669,-0.00003196,0.00004220,0.00004774,-0.00001 380,-0.00004726,-0.00001276,-0.00012783,-0.00001937,0.00004920,-0.0001 9013,-0.00002897,-0.00000198,-0.00217732,-0.00031948,-0.00108163,-0.00 101007,0.00011781,0.00133722,-0.00031738,0.00062043,0.00015210,0.00012 989,-0.00033033,-0.00002018,-0.00066531,0.00034253,0.00008039,0.000237 34,0.00002851,-0.00008511,0.00103868,0.00007727,0.00042953,-0.00091229 ,0.00016062,-0.00044596,-0.00081926,-0.00041851,-0.00036050,-0.0882898 4,-0.01233184,-0.05719866,-0.08123938,-0.05880967,-0.00373650,0.002250 14,-0.00275089,0.00003284,-0.00189225,-0.00617474,0.00167929,-0.015134 64,-0.00447519,-0.03696372,0.01216709,-0.00011082,0.00373830,0.0005756 6,0.00128380,0.00023224,0.00080836,0.00029676,-0.00006942,-0.00479949, 0.00513681,-0.00078665,-0.00850015,-0.01780840,-0.00171590,0.26012105, 0.00009615,0.00005078,-0.00001518,0.00022559,-0.00012586,-0.00012351,0 .00006430,-0.00003485,0.00001789,0.00006577,-0.00000836,-0.00000736,-0 .00004786,-0.00001497,0.00000388,0.00001561,0.00002959,0.00000350,-0.0 0000259,0.00000483,0.00000520,-0.00000699,0.00000313,-0.00000219,-0.00 000055,0.00000709,0.00000040,-0.00014406,0.00013848,0.00009296,-0.0001 6570,0.00011824,0.00005635,-0.00011091,0.00001779,-0.00000103,0.000031 26,-0.00001379,-0.00001470,-0.00007389,-0.00000012,0.00000503,0.000038 61,0.00001491,-0.00000100,0.00001445,-0.00021971,-0.00003827,0.0000172 9,0.00016570,0.00002252,-0.00004578,0.00008776,0.00003011,0.00001263,- 0.00009852,-0.00002060,-0.00000890,0.00000687,0.00000634,-0.00000639,0 .00000906,0.00000326,0.00000446,0.00000707,-0.00000451,0.00009156,-0.0 0001985,-0.00001214,0.00050056,-0.00029332,0.00025474,-0.00042938,-0.0 0074901,-0.00023321,0.00003230,-0.00004087,0.00011805,0.00013833,-0.00 008008,-0.00001214,-0.00002205,0.00001467,-0.00001261,0.00001882,0.000 06080,-0.00000247,0.00000803,0.00001320,-0.00004705,-0.00000445,0.0000 1086,0.00001160,0.00019014,0.00004607,-0.00002534,-0.00006221,0.000668 91,0.00005579,-0.00148652,0.00182005,0.00003041,0.00083755,0.00066661, 0.00024565,-0.00024019,-0.00005721,-0.00006698,-0.00008660,0.00021753, 0.00006934,-0.00000252,-0.00006055,-0.00003912,0.00142789,-0.00108926, 0.00040529,-0.00148761,0.00088958,-0.00060905,-0.00074653,0.00016567,- 0.00024533,-0.02050461,-0.08087102,-0.01124395,-0.02678583,-0.15431311 ,0.01938615,-0.01873916,-0.03427669,-0.00440051,-0.00634570,0.00051809 ,-0.00221546,0.00801154,0.00485244,0.01807636,-0.00185568,0.00079905,- 0.00604350,0.00272655,-0.00415653,0.00604282,0.00072520,0.00106986,0.0 0014400,0.00297352,-0.00241183,0.00023625,-0.01835791,-0.02067994,-0.0 0068179,0.13347374,0.29664656,0.00022731,0.00005207,-0.00006311,0.0005 1213,-0.00003697,-0.00022591,-0.00001711,0.00003283,-0.00007742,0.0000 5658,0.00002033,0.00000969,-0.00005642,-0.00002983,0.00002067,0.000013 64,0.00002822,-0.00000543,-0.00002190,-0.00001564,0.00001110,-0.000006 84,-0.00000185,-0.00000495,-0.00002104,0.00001112,0.00001333,-0.000331 23,0.00007479,0.00019106,-0.00049102,-0.00016216,0.00022013,-0.0000449 5,-0.00005272,0.00014131,0.00002039,0.00002263,-0.00007616,-0.00007059 ,-0.00003612,0.00001580,0.00003990,0.00002323,-0.00001227,0.00009071,- 0.00008542,-0.00006064,-0.00005182,0.00007447,0.00004746,-0.00009777,0 .00005410,0.00005669,0.00003156,-0.00007510,-0.00003446,-0.00001068,0. 00000331,0.00001095,-0.00000471,0.00000630,0.00000153,0.00000449,-0.00 000292,-0.00000892,0.00061649,0.00012891,0.00058924,0.00127708,0.00017 582,0.00042955,-0.00016473,-0.00039339,-0.00046413,0.00025689,-0.00008 963,0.00008970,0.00012241,0.00009209,-0.00026128,-0.00002837,-0.000004 22,-0.00004819,-0.00006705,0.00003980,0.00004925,-0.00000475,-0.000041 49,0.00000477,-0.00007151,-0.00000320,0.00004021,-0.00017015,-0.000032 59,-0.00000415,-0.00121953,-0.00015503,-0.00019292,-0.00359354,-0.0001 3487,0.00305713,0.00006998,0.00043419,0.00027902,0.00010122,-0.0001891 7,-0.00003949,-0.00038618,0.00022474,0.00009955,0.00012057,0.00001518, -0.00007705,0.00065279,0.00003560,0.00021766,-0.00056968,0.00009305,-0 .00016569,-0.00050331,-0.00024013,-0.00017825,-0.04167967,0.00941005,- 0.17879928,-0.01336554,0.00508094,-0.10088990,0.01216159,0.02058122,0. 00412663,-0.00082594,-0.00534087,-0.00148263,-0.01548098,0.00179030,-0 .02501851,-0.02461347,-0.01323654,-0.03793603,-0.00130396,0.00340021,- 0.00201223,0.00073280,-0.00002653,0.00031041,-0.00289057,0.00305234,0. 00113954,-0.01882556,-0.02844067,0.00490217,0.10521150,-0.00122551,0.3 2203641,0.00047122,0.00008023,-0.00013087,0.00085641,-0.00001265,-0.00 030060,0.00004072,0.00007230,0.00002739,0.00013018,0.00008149,0.000077 19,-0.00010529,-0.00006247,0.00001842,0.00001901,0.00003134,-0.0000148 0,-0.00003156,-0.00002779,0.00001154,-0.00000797,-0.00000099,-0.000000 73,-0.00004791,0.00003450,0.00000617,-0.00064898,0.00008360,0.00027052 ,-0.00080469,-0.00033263,0.00020899,-0.00022039,-0.00012089,0.00007500 ,0.00012738,0.00004207,-0.00007318,-0.00017801,-0.00010510,-0.00006221 ,0.00008265,0.00004883,0.00000332,0.00026332,-0.00005595,-0.00008879,- 0.00016855,0.00007029,0.00006175,-0.00023552,0.00007635,0.00009414,0.0 0008561,-0.00012261,-0.00004554,-0.00000609,0.00000346,0.00001526,-0.0 0001841,0.00000443,-0.00000636,0.00001352,-0.00001673,-0.00000339,0.00 089600,0.00019697,0.00065106,0.00258108,0.00013404,0.00133273,0.000312 61,0.00035945,-0.00037105,0.00055572,-0.00024504,0.00015574,0.00011886 ,0.00026805,-0.00025855,-0.00009930,0.00000038,-0.00008491,-0.00004361 ,-0.00004117,0.00004591,-0.00002716,-0.00005296,0.00001846,-0.00011445 ,-0.00005310,0.00002133,-0.00021471,-0.00009650,-0.00006736,-0.0013887 1,-0.00037739,-0.00115051,-0.00320528,-0.00048409,0.00009199,-0.001257 12,0.00009512,-0.00005463,0.00050700,-0.00031550,0.00006795,-0.0007288 5,0.00023889,0.00001654,0.00029210,0.00007014,-0.00006264,0.00077363,0 .00027430,0.00036659,-0.00059484,-0.00001575,-0.00034715,-0.00062932,- 0.00042084,-0.00030574,0.00327873,0.00236515,0.01275798,-0.15256995,0. 06078011,0.05529980,-0.03603322,0.01232998,0.00146492,0.00135557,0.003 31529,-0.00441093,0.00201212,-0.00014847,-0.00154704,-0.00000591,-0.00 025080,-0.00194875,0.00046010,0.00086298,-0.00009891,-0.00267135,0.000 36277,-0.00001039,-0.00049578,0.00048151,-0.00002932,-0.01910326,0.008 36719,0.00826000,-0.05888274,-0.03390201,0.00957941,0.43972743,-0.0001 2192,-0.00000828,0.00003797,-0.00020324,-0.00003634,0.00005848,0.00000 775,-0.00003273,0.00000178,-0.00002077,-0.00003293,-0.00002776,0.00001 765,0.00001628,-0.00000486,-0.00000257,-0.00000186,0.00000608,0.000009 67,0.00001152,-0.00000233,0.00000025,0.00000074,-0.00000044,0.00001424 ,-0.00000822,-0.00000197,0.00016367,0.00002004,-0.00005800,0.00020210, 0.00014199,-0.00004966,0.00003435,0.00004532,-0.00003026,-0.00002921,- 0.00001922,0.00002069,0.00003489,0.00003611,0.00002131,-0.00001562,-0. 00001203,-0.00000064,-0.00008468,-0.00006592,0.00001633,0.00006340,0.0 0004228,-0.00001231,0.00006279,0.00000828,-0.00002097,-0.00002391,0.00 000079,0.00000733,-0.00000152,0.00000148,-0.00000265,0.00000343,0.0000 0205,0.00000343,-0.00000242,0.00000812,-0.00000073,-0.00021329,-0.0000 6414,-0.00015254,-0.00046790,-0.00004200,-0.00037393,-0.00027373,-0.00 042669,0.00001836,-0.00015462,0.00006848,0.00000116,-0.00000266,-0.000 12113,0.00006726,0.00002208,0.00000027,0.00001543,0.00002308,0.0000427 3,-0.00001486,0.00001229,0.00002074,-0.00002555,0.00002932,0.00002371, 0.00000036,0.00010398,0.00005007,0.00003447,0.00023480,0.00023390,0.00 030219,0.00077136,0.00069465,0.00005045,0.00073007,0.00023813,0.000093 04,-0.00028319,0.00007194,-0.00005374,0.00019421,0.00000549,0.00001611 ,-0.00009474,-0.00004416,0.00000670,0.00006803,-0.00030866,-0.00002539 ,-0.00012644,0.00019498,-0.00001157,0.00002361,0.00015811,0.00003876,0 .00054035,0.00232223,0.00299908,0.03574546,-0.07881995,-0.01484210,0.0 2826296,-0.00693227,-0.00455730,-0.00140359,-0.00309305,0.00347701,-0. 00081895,-0.00114476,-0.00070828,0.00054352,-0.00046858,0.00026035,-0. 00033525,0.00128425,-0.00025998,0.00178544,0.00007912,-0.00000958,-0.0 0024653,0.00027303,-0.00004767,0.01809376,0.00009604,-0.00537980,-0.03 088213,0.01282709,0.00677095,-0.10471221,0.14536239,0.00007961,0.00001 278,-0.00002452,0.00016222,0.00000225,-0.00006793,-0.00001307,0.000016 30,-0.00003039,0.00001320,0.00001014,0.00000214,-0.00001587,-0.0000103 4,0.00000857,0.00000330,0.00000651,-0.00000177,-0.00000771,-0.00000729 ,0.00000380,-0.00000195,-0.00000094,-0.00000221,-0.00000787,0.00000388 ,0.00000446,-0.00011243,0.00000759,0.00006158,-0.00015894,-0.00008501, 0.00006958,-0.00000765,-0.00002330,0.00005450,0.00000650,0.00001140,-0 .00002935,-0.00001847,-0.00001433,0.00000716,0.00001108,0.00000712,-0. 00000552,0.00004068,0.00000190,-0.00002235,-0.00002713,0.00000248,0.00 001857,-0.00003645,0.00000814,0.00002171,0.00001289,-0.00001466,-0.000 01361,-0.00000361,-0.00000041,0.00000430,-0.00000051,0.00000121,0.0000 0014,0.00000103,-0.00000270,-0.00000399,0.00013714,0.00004240,0.000082 88,0.00035786,0.00002168,0.00016434,0.00011493,0.00015559,-0.00005849, 0.00010474,-0.00004170,-0.00001681,0.00003317,0.00006999,-0.00006778,- 0.00000495,-0.00000272,-0.00000469,-0.00003257,-0.00002225,0.00001563, -0.00000734,-0.00001960,0.00002064,-0.00001610,-0.00001092,0.00000432, -0.00007660,-0.00003257,-0.00002094,-0.00017272,-0.00010125,-0.0000820 0,-0.00084325,-0.00038077,0.00020314,-0.00031456,-0.00005952,0.0000562 0,0.00021707,-0.00006249,0.00001343,-0.00013146,0.00002916,0.00003079, 0.00005337,0.00001804,-0.00002284,0.00006457,0.00011143,0.00002656,-0. 00002327,-0.00005479,0.00000852,-0.00007148,-0.00008040,-0.00002091,-0 .00036344,0.00017532,-0.00211418,0.02126958,-0.01056946,-0.11867218,-0 .02067776,0.00789142,0.00303890,0.00051281,0.00352609,-0.00479608,0.00 113743,0.00072470,0.00048146,0.00061221,0.00056819,0.00088259,-0.00018 403,0.00057921,-0.00007011,-0.00172133,-0.00012274,0.00029227,0.000248 35,-0.00010664,0.00012037,0.03368997,-0.01166702,-0.00887761,0.0112247 2,0.00822120,0.00939778,0.02416054,-0.04340843,0.30094921,0.00019968,0 .00002720,-0.00005714,0.00034796,0.00001663,-0.00010576,0.00000995,0.0 0003729,0.00001431,0.00004933,0.00003822,0.00004077,-0.00004128,-0.000 02579,0.00000640,0.00000582,0.00000817,-0.00000655,-0.00001341,-0.0000 1265,0.00000331,-0.00000238,-0.00000135,0.00000071,-0.00002154,0.00001 473,0.00000169,-0.00027128,0.00001289,0.00010212,-0.00032469,-0.000173 47,0.00007147,-0.00008344,-0.00005594,0.00002720,0.00005325,0.00002166 ,-0.00002857,-0.00006913,-0.00004750,-0.00003473,0.00003071,0.00001878 ,0.00000418,0.00011855,0.00000876,-0.00003167,-0.00008139,0.00000845,0 .00002211,-0.00010066,0.00002155,0.00003615,0.00003859,-0.00004325,-0. 00001622,-0.00000107,0.00000088,0.00000537,-0.00000889,0.00000024,-0.0 0000344,0.00000664,-0.00000951,0.00000035,0.00037154,0.00009868,0.0003 0843,0.00101502,0.00017190,0.00050579,0.00034982,0.00059394,-0.0001142 5,0.00023988,-0.00017329,0.00004835,0.00000176,0.00015752,-0.00011646, -0.00004429,0.00000267,-0.00003488,-0.00002149,-0.00004380,0.00002249, -0.00001051,-0.00002624,0.00002227,-0.00005447,-0.00003759,0.00000196, -0.00006265,-0.00006448,-0.00002067,-0.00053352,-0.00026361,-0.0005558 1,-0.00052160,-0.00022992,0.00033549,-0.00117191,-0.00021408,-0.000384 22,0.00022568,-0.00014772,0.00004968,-0.00032624,0.00006312,-0.0000206 4,0.00014253,0.00004553,-0.00001641,0.00014316,0.00026829,0.00011640,- 0.00005869,-0.00012919,-0.00009193,-0.00016965,-0.00020766,-0.00011351 ,-0.00106287,-0.00243207,-0.00066973,-0.00267419,-0.00257531,-0.004717 26,-0.11007162,0.01533444,0.05643687,-0.00835420,0.01034497,0.04398173 ,0.00173840,0.00064611,-0.00120926,-0.00165564,-0.00115567,0.00109119, 0.00801888,0.00375450,-0.00253574,0.00274674,-0.00004606,0.00013732,0. 00000798,-0.00046541,0.00066744,-0.00016600,0.00186381,-0.00119207,0.0 0268223,0.00022544,0.00073681,-0.00114292,0.00196577,-0.00748107,0.587 50753,0.00002487,0.00002185,-0.00000092,0.00007867,-0.00005475,-0.0000 4782,0.00002494,-0.00001499,0.00000868,0.00002419,-0.00001141,-0.00000 722,-0.00001877,-0.00000306,0.00000111,0.00000457,0.00001146,0.0000010 8,-0.00000037,0.00000421,0.00000200,-0.00000293,0.00000058,-0.00000082 ,0.00000003,0.00000191,0.00000022,-0.00004146,0.00006343,0.00003281,-0 .00006012,0.00006251,0.00002381,-0.00003920,0.00001128,-0.00000548,0.0 0001092,-0.00000839,-0.00000173,-0.00002418,0.00000644,0.00000581,0.00 001229,0.00000402,-0.00000067,-0.00001338,-0.00011548,-0.00001158,0.00 002073,0.00008900,0.00000623,-0.00000696,0.00004276,0.00000780,0.00000 018,-0.00005038,-0.00000666,-0.00000403,0.00000414,0.00000197,-0.00000 318,0.00000466,0.00000213,0.00000233,0.00000455,-0.00000140,0.00009771 ,-0.00000143,0.00006428,0.00040994,0.00002884,0.00005513,-0.00029010,- 0.00047739,-0.00013163,0.00001620,-0.00001198,0.00008317,0.00005339,-0 .00006245,-0.00001936,-0.00000680,-0.00000428,-0.00001400,0.00001181,0 .00004719,-0.00000062,0.00000764,0.00000642,-0.00003331,-0.00000824,0. 00001074,0.00001070,0.00004856,0.00003165,0.00001256,-0.00022599,0.000 20758,-0.00001005,-0.00068689,0.00095575,0.00019970,0.00048960,0.00039 848,0.00016251,-0.00015481,-0.00008250,-0.00004165,-0.00003577,0.00012 140,0.00002706,-0.00001265,-0.00003369,-0.00001658,0.00047678,-0.00034 796,0.00012453,-0.00048302,0.00028683,-0.00015908,-0.00025958,0.000047 24,-0.00007798,-0.00145044,-0.00672092,-0.00263494,-0.00510756,0.00733 990,0.01863997,0.01043679,-0.07595506,-0.03739370,0.00125093,0.0002723 3,-0.00431638,0.00178196,-0.00187558,-0.00006506,-0.00220045,-0.000057 45,0.00272552,0.01296994,0.00079393,-0.03415565,-0.00109052,0.00033510 ,-0.00043627,0.00006721,0.00030085,0.00019442,0.00186820,-0.00224797,0 .00288697,0.00125288,0.00396901,-0.00072716,0.00315680,0.00059458,0.00 406641,-0.09748402,0.08709614,-0.00007546,-0.00000571,0.00001978,-0.00 009970,-0.00001895,0.00000588,-0.00002656,-0.00001201,-0.00005130,-0.0 0002627,-0.00002330,-0.00003574,0.00001585,0.00001027,0.00000553,-0.00 000151,0.00000190,0.00000233,0.00000207,0.00000249,0.00000257,-0.00000 032,-0.00000012,-0.00000359,0.00001232,-0.00000763,0.00000411,0.000097 16,0.00000320,-0.00000874,0.00008609,0.00004505,0.00004919,0.00006611, 0.00002106,0.00004330,-0.00003870,-0.00000606,-0.00000891,0.00003665,0 .00002470,0.00004298,-0.00001241,-0.00000676,-0.00001195,-0.00005644,- 0.00001753,-0.00000136,0.00004073,0.00000649,0.00000515,0.00004345,-0. 00000425,-0.00000409,-0.00001883,0.00001259,-0.00000365,-0.00000384,-0 .00000117,0.00000123,0.00000740,0.00000192,0.00000307,-0.00000442,0.00 000544,-0.00000614,-0.00017912,-0.00002336,-0.00020548,-0.00052356,-0. 00003693,-0.00056056,-0.00023265,-0.00036517,0.00005620,-0.00008965,0. 00008852,-0.00011097,0.00005596,-0.00005832,-0.00000740,0.00006258,-0. 00001226,0.00004001,-0.00000143,0.00003385,0.00000255,-0.00000239,-0.0 0000919,0.00000552,0.00003266,0.00002364,0.00000601,0.00003017,0.00003 392,0.00004247,0.00027374,0.00012619,0.00054689,0.00040628,0.00042196, 0.00041240,0.00075840,0.00015216,0.00019352,-0.00015658,0.00008348,-0. 00011005,0.00014479,-0.00001371,0.00008471,-0.00006598,-0.00002198,-0. 00001719,-0.00004901,-0.00006572,-0.00008991,0.00004479,0.00002273,0.0 0014645,0.00006442,0.00007726,0.00009166,-0.00054531,-0.00034981,-0.00 294063,0.00895479,-0.00972978,-0.04597279,0.01000724,-0.03191437,-0.20 933191,0.00768600,-0.00160418,-0.01115413,-0.00011023,-0.00066956,0.00 067935,0.00067938,0.00194432,-0.00018247,0.00872017,-0.01171053,-0.027 81727,0.00001169,-0.00042315,0.00133920,0.00074537,0.00041643,0.000108 79,-0.00261324,0.00529875,-0.00239116,0.00067696,0.00607633,0.00306688 ,-0.00006240,0.00130625,-0.00088706,-0.03302291,0.04753649,0.33854452, -0.00007875,-0.00001383,0.00002184,-0.00014470,0.00000360,0.00005205,- 0.00000593,-0.00001181,-0.00000227,-0.00002170,-0.00001295,-0.00001237 ,0.00001770,0.00001043,-0.00000325,-0.00000322,-0.00000554,0.00000241, 0.00000533,0.00000461,-0.00000202,0.00000133,0.00000018,0.00000020,0.0 0000768,-0.00000565,-0.00000125,0.00010882,-0.00001499,-0.00004686,0.0 0013697,0.00005594,-0.00003949,0.00003479,0.00001951,-0.00001465,-0.00 001982,-0.00000688,0.00001284,0.00002969,0.00001720,0.00000929,-0.0000 1405,-0.00000818,-0.00000022,-0.00004407,0.00001077,0.00001550,0.00002 799,-0.00001262,-0.00001090,0.00003972,-0.00001334,-0.00001613,-0.0000 1452,0.00002080,0.00000794,0.00000115,-0.00000054,-0.00000269,0.000003 01,-0.00000077,0.00000107,-0.00000223,0.00000275,0.00000076,-0.0001450 2,-0.00003384,-0.00010060,-0.00039666,-0.00000187,-0.00021547,-0.00004 281,-0.00004341,0.00006177,-0.00009239,0.00003694,-0.00001967,-0.00002 506,-0.00004370,0.00004477,0.00001221,0.00000070,0.00001159,0.00000905 ,0.00000552,-0.00000884,0.00000488,0.00000985,-0.00000429,0.00001810,0 .00000807,-0.00000400,0.00004483,0.00001474,0.00001375,0.00020907,0.00 005515,0.00015480,0.00067063,0.00013155,-0.00006119,0.00017269,-0.0000 1668,-0.00000711,-0.00008677,0.00004367,-0.00000725,0.00011976,-0.0000 3987,-0.00000742,-0.00004785,-0.00001130,0.00001167,-0.00013674,-0.000 04310,-0.00005998,0.00010274,0.00000045,0.00004936,0.00010723,0.000068 41,0.00004861,-0.00002269,0.00030449,0.00052199,0.00229629,-0.00104805 ,-0.00124372,-0.01529285,0.00117600,0.00194520,0.00071439,0.00156938,0 .00263254,-0.00024873,-0.00017654,0.00007803,-0.00022184,-0.00082812,0 .00004358,0.00081614,-0.00064243,-0.00186844,0.00018595,-0.00000449,-0 .00015403,-0.00002276,0.00000009,-0.00001410,-0.00070744,0.00067218,-0 .00028273,-0.00092054,0.00024629,-0.00019957,-0.00214884,0.00096412,-0 .00178728,-0.46488272,0.07505998,-0.00622434,0.47893210,-0.00000315,-0 .00000610,-0.00000131,-0.00001108,0.00001777,0.00000785,-0.00000983,0. 00000651,-0.00000681,-0.00000704,0.00000507,0.00000228,0.00000536,0.00 000015,0.00000047,-0.00000085,-0.00000273,-0.00000064,-0.00000073,-0.0 0000217,-0.00000015,0.00000081,-0.00000011,0.00000001,-0.00000053,-0.0 0000039,0.00000059,0.00000564,-0.00001954,-0.00000470,0.00000393,-0.00 002513,0.00000210,0.00001285,-0.00000597,0.00000832,-0.00000386,0.0000 0351,-0.00000259,0.00000666,-0.00000364,-0.00000077,-0.00000315,-0.000 00039,-0.00000040,0.00000575,0.00003924,0.00000213,-0.00000754,-0.0000 3079,-0.00000044,0.00000093,-0.00001426,-0.00000104,-0.00000014,0.0000 1723,0.00000125,0.00000100,-0.00000145,-0.00000032,0.00000152,-0.00000 134,-0.00000058,-0.00000113,-0.00000138,-0.00000009,-0.00000410,0.0000 0743,0.00000079,-0.00003413,-0.00001255,-0.00002571,0.00006403,0.00009 036,0.00003120,0.00000102,0.00001267,-0.00002654,-0.00001024,0.0000185 0,-0.00000376,0.00000176,0.00000128,0.00000307,-0.00000483,-0.00000894 ,0.00000189,-0.00000350,-0.00000377,0.00000985,0.00000080,-0.00000072, -0.00000070,-0.00002163,-0.00000705,-0.00000515,0.00001761,-0.00006574 ,-0.00000590,0.00023979,-0.00017044,0.00008422,-0.00006824,-0.00009570 ,-0.00000995,0.00003590,0.00002724,0.00000623,0.00000613,-0.00003324,- 0.00000198,0.00000479,0.00001101,0.00000201,-0.00013328,0.00012015,-0. 00003163,0.00013550,-0.00009508,0.00003944,0.00006539,-0.00002732,0.00 001845,-0.00068644,-0.00018975,0.00031987,-0.00308752,0.00192598,0.000 97092,0.00980087,-0.00229975,-0.00114453,-0.00031080,-0.00055364,-0.00 034669,0.00017142,0.00068486,-0.00041608,-0.00069198,-0.00011799,-0.00 004381,0.00086614,0.00006866,0.00023132,-0.00018368,-0.00005124,-0.000 08170,0.00014707,-0.00004988,0.00013054,0.00034698,-0.00009479,-0.0005 7416,0.00085085,-0.00023948,-0.00016310,-0.00147181,-0.00161522,-0.000 23000,0.06854679,-0.01958791,-0.00608145,-0.07668742,0.02423266,0.0000 0959,0.00000297,-0.00000122,0.00001593,-0.00000422,-0.00000081,0.00001 033,-0.00000096,0.00001586,0.00000787,0.00000209,0.00000756,-0.0000041 7,-0.00000140,-0.00000228,0.00000071,0.00000046,0.00000007,0.00000031, 0.00000099,-0.00000085,-0.00000012,0.00000023,0.00000101,-0.00000204,0 .00000168,-0.00000127,-0.00001325,0.00000779,0.00000003,-0.00001412,0. 00000714,-0.00001230,-0.00001863,0.00000007,-0.00001658,0.00000822,-0. 00000176,0.00000478,-0.00000918,-0.00000291,-0.00001038,0.00000298,0.0 0000115,0.00000379,0.00000412,-0.00001327,0.00000146,-0.00000161,0.000 01075,-0.00000210,-0.00000522,0.00000594,-0.00000095,0.00000219,-0.000 00744,0.00000156,0.00000047,0.00000085,-0.00000047,-0.00000174,0.00000 022,-0.00000026,0.00000092,0.00000003,0.00000126,0.00005970,0.00000578 ,0.00005947,0.00018853,-0.00002215,0.00011219,-0.00003408,-0.00008844, -0.00002362,0.00001959,0.00000603,0.00002820,-0.00000182,-0.00000939,0 .00000717,-0.00001197,0.00000443,-0.00000908,0.00000290,0.00000527,-0. 00000156,0.00000235,0.00000285,-0.00000622,-0.00000720,0.00000160,0.00 000217,-0.00001040,0.00000504,-0.00000723,-0.00009754,-0.00000300,-0.0 0010738,-0.00024807,0.00006886,0.00005503,0.00009618,0.00006682,0.0000 6622,0.00001498,-0.00001684,0.00000022,-0.00002220,0.00001772,-0.00001 032,0.00000390,-0.00000249,0.00000263,0.00006244,-0.00002591,0.0000385 5,-0.00006468,0.00002928,-0.00005954,-0.00004381,-0.00001103,-0.000033 17,0.00061021,0.00015778,0.00099133,0.00610424,0.00164528,-0.00116662, 0.04678829,-0.00700184,-0.00389796,-0.00131608,-0.00132251,-0.00705082 ,-0.00004872,-0.00022270,-0.00030778,0.00003374,0.00021203,0.00003951, -0.00029889,-0.00074452,0.00009844,-0.00018626,-0.00023664,0.00013547, 0.00004912,0.00018450,0.00010819,-0.00017267,-0.00039934,0.00060181,-0 .00190862,-0.00117099,-0.00045643,0.00139650,-0.00068040,0.00091229,-0 .05765024,0.00212588,-0.04648888,0.00803579,0.00786345,0.05808199,0.00 041664,0.00002909,-0.00012932,0.00063883,0.00010610,-0.00014100,-0.000 01248,0.00009691,0.00002002,0.00007335,0.00008524,0.00009217,-0.000076 31,-0.00004996,0.00001537,0.00000345,-0.00000190,-0.00001148,-0.000027 25,-0.00003002,0.00000349,-0.00000273,-0.00000724,0.00000211,-0.000043 64,0.00002968,0.00000278,-0.00054383,-0.00005984,0.00017328,-0.0005292 0,-0.00048077,0.00005192,-0.00012122,-0.00012854,0.00006372,0.00009922 ,0.00006006,-0.00006286,-0.00011008,-0.00010009,-0.00007888,0.00004589 ,0.00003004,0.00001051,0.00026235,0.00011689,-0.00005621,-0.00019809,- 0.00004027,0.00004435,-0.00020768,0.00001170,0.00007097,0.00008528,-0. 00007336,-0.00003393,-0.00000213,-0.00000044,0.00001074,-0.00001988,-0 .00000239,-0.00000729,0.00001665,-0.00002756,0.00000084,0.00018651,0.0 0013459,0.00023727,-0.00095439,0.00104351,0.00040349,0.00155806,0.0052 4113,-0.00075800,0.00011809,-0.00144846,0.00015891,-0.00035611,0.00072 159,-0.00030959,-0.00009630,-0.00000397,-0.00004036,-0.00020968,-0.000 37093,0.00007289,0.00003663,-0.00002884,0.00015412,-0.00011654,-0.0002 5376,-0.00009329,0.00027813,-0.00038826,-0.00001556,0.00005734,-0.0006 5808,-0.00116806,0.00368541,-0.00441184,-0.00522898,-0.01294133,-0.002 20292,-0.00533770,-0.00107257,-0.00050864,0.00044671,-0.00072784,-0.00 001440,-0.00019440,0.00039955,0.00015422,-0.00001743,-0.00027034,0.000 75389,0.00003900,0.00044377,-0.00050285,0.00003179,0.00007491,-0.00034 510,-0.00009759,-0.00036240,-0.00054983,-0.00146632,0.00097889,-0.0016 2995,-0.00147310,-0.01166046,0.01396594,0.04550333,-0.11001390,0.01922 131,0.05635583,-0.00164312,-0.00264037,-0.00402896,0.00022282,-0.00058 048,0.00021187,0.00289409,0.00049144,0.00086874,0.00846633,-0.00534095 ,-0.00125632,-0.00035379,-0.00175468,-0.00004422,-0.00063786,0.0009568 7,0.00095730,0.00024850,0.00270553,0.00055641,-0.00096549,0.00087905,0 .00022275,-0.01453010,0.00270428,0.00247622,-0.00029161,-0.00003116,0. 00301180,0.59278538,0.00009521,0.00005917,-0.00001449,0.00031102,-0.00 010004,-0.00017599,0.00003966,-0.00000186,0.00001255,0.00005893,-0.000 02136,-0.00001319,-0.00004864,-0.00001045,0.00000859,0.00000929,0.0000 2731,-0.00000253,-0.00000847,0.00000477,0.00000768,-0.00000747,-0.0000 0033,-0.00000338,-0.00001610,0.00000925,0.00000572,-0.00016048,0.00014 904,0.00011887,-0.00032714,0.00006207,0.00012394,-0.00009765,-0.000006 48,0.00001797,0.00003923,-0.00001431,-0.00002145,-0.00005769,0.0000033 3,0.00001475,0.00002657,0.00001403,-0.00000276,-0.00004196,-0.00027417 ,-0.00003350,0.00005557,0.00021196,0.00002722,-0.00001286,0.00010143,0 .00002420,-0.00000821,-0.00012428,-0.00002136,-0.00001330,0.00000959,0 .00000745,-0.00000205,0.00001500,0.00000671,0.00000112,0.00001400,-0.0 0001084,0.00075064,0.00020191,0.00045786,0.00466945,-0.00019782,0.0006 4410,-0.00058402,-0.00301136,-0.00012613,0.00027260,0.00040566,0.00029 007,0.00022433,-0.00023258,-0.00011332,-0.00011108,-0.00003019,-0.0001 1748,0.00010786,0.00022707,-0.00002089,-0.00001698,0.00000316,-0.00012 138,-0.00006261,0.00009666,0.00008150,-0.00030297,0.00011628,0.0000806 5,-0.00228914,-0.00004664,-0.00123757,-0.00119716,-0.00111581,-0.00468 456,0.00333352,0.00464989,0.00039331,-0.00111586,-0.00053520,-0.000557 90,-0.00023117,0.00040619,0.00012475,-0.00002564,-0.00008207,-0.000070 18,0.00057734,-0.00005872,0.00021649,-0.00051934,0.00016420,-0.0002223 5,-0.00047570,-0.00017641,-0.00016439,-0.00357290,0.00209041,-0.000511 55,-0.00283635,-0.00244409,0.00101531,0.00352177,-0.00006867,-0.005259 81,0.00306329,-0.08013716,-0.04177086,0.00585057,-0.01203447,-0.035984 68,-0.00016376,0.00000648,-0.00008321,0.00097993,0.00095201,0.00079505 ,-0.00695548,0.01396441,0.01044270,-0.00119243,-0.00598958,-0.00079099 ,0.00037433,-0.00028725,-0.00013936,0.00415933,-0.00065858,0.00032517, 0.00087499,0.00044566,-0.00044645,0.00010904,0.00162819,0.00053217,-0. 00017804,0.00014859,-0.00003829,0.00499485,0.09550734,0.00006468,0.000 03797,-0.00001799,0.00029138,-0.00007754,-0.00017906,-0.00004701,0.000 00866,-0.00012129,0.00001717,-0.00002817,-0.00003314,-0.00002957,-0.00 000788,0.00002156,0.00001012,0.00002504,0.00000504,-0.00001392,-0.0000 0436,0.00001031,-0.00000713,-0.00000241,-0.00000821,-0.00000311,0.0000 0201,0.00001711,-0.00012137,0.00008333,0.00015075,-0.00029337,-0.00007 600,0.00024365,0.00004821,0.00000147,0.00015737,-0.00004936,-0.0000042 7,-0.00007627,-0.00000684,0.00001212,0.00006105,0.00001289,0.00000659, -0.00001755,-0.00003892,-0.00015237,-0.00005163,0.00004300,0.00011014, 0.00005355,-0.00000254,0.00005480,0.00003603,-0.00000754,-0.00005880,- 0.00003520,-0.00002051,0.00000249,0.00001199,0.00000842,0.00001192,0.0 0000929,-0.00000404,0.00001080,-0.00002250,0.00036184,0.00011270,0.000 45109,0.00065910,0.00004911,-0.00056990,-0.00049879,-0.00037883,-0.000 38020,0.00013222,-0.00000990,-0.00015440,0.00012672,0.00001073,-0.0002 5472,0.00004399,0.00001276,0.00001291,-0.00025336,-0.00004215,0.000067 59,0.00003404,-0.00006862,0.00008571,-0.00003067,0.00003138,0.00004905 ,-0.00012907,-0.00002169,-0.00001837,-0.00082192,-0.00009964,0.0004949 7,0.00120777,0.00316283,0.00335918,-0.00231015,0.00039081,0.00206661,0 .00121839,-0.00011157,-0.00010076,-0.00014815,0.00017604,0.00027329,-0 .00000688,-0.00003005,-0.00011394,0.00039227,0.00001347,0.00010503,-0. 00034517,0.00006079,-0.00005483,-0.00031910,-0.00013299,-0.00006919,-0 .00474539,-0.00158518,-0.00328246,0.00041291,0.00034207,-0.00195292,0. 01033587,-0.00601807,-0.01322507,0.01661770,-0.04264947,-0.22076781,0. 00608577,-0.01877231,-0.02379391,-0.00016200,0.00033944,0.00014660,-0. 00083182,0.00074356,0.00049857,0.01163511,-0.01113863,-0.04290882,-0.0 0006613,-0.00275248,0.00094562,0.00083434,-0.00016323,0.00086842,0.000 49277,0.00090151,0.00313183,0.00029055,0.00006938,0.00146322,0.0028537 5,-0.00060988,0.00200938,-0.00062755,0.00001572,-0.00047398,-0.0624590 4,0.08956073,0.33472302,-0.00047218,-0.00002819,0.00015033,-0.00071163 ,-0.00012577,0.00014545,0.00003372,-0.00011033,0.00000530,-0.00007196, -0.00008836,-0.00009537,0.00008764,0.00005435,-0.00002242,-0.00000219, 0.00000496,0.00000985,0.00003134,0.00003444,-0.00000426,0.00000376,0.0 0001054,-0.00000081,0.00004490,-0.00003239,-0.00000254,0.00060825,0.00 008461,-0.00019666,0.00054982,0.00060333,-0.00006881,0.00010180,0.0001 4095,-0.00010014,-0.00009502,-0.00007305,0.00008428,0.00010802,0.00010 528,0.00007577,-0.00004583,-0.00002986,-0.00000870,-0.00028575,-0.0001 2757,0.00006882,0.00022003,0.00003290,-0.00005886,0.00022782,-0.000014 63,-0.00008438,-0.00009402,0.00009705,0.00004629,0.00000719,0.00000044 ,-0.00001450,0.00002128,0.00000036,0.00000573,-0.00001926,0.00003147,0 .00000414,0.00005519,-0.00007368,-0.00025758,0.00403552,-0.00181737,-0 .00076114,-0.00442071,-0.00781659,0.00045655,-0.00037449,0.00181092,0. 00007336,0.00049947,-0.00096208,0.00033418,0.00003072,-0.00001446,-0.0 0001969,0.00010382,0.00041924,-0.00017836,-0.00000658,0.00005949,-0.00 021654,0.00011907,0.00033543,0.00013200,-0.00065287,0.00054876,0.00009 648,-0.00120639,0.00067123,0.00058995,-0.00473744,-0.00047142,-0.00038 834,-0.00198446,0.00248143,0.00225125,0.00324744,0.00144749,0.00060912 ,0.00085576,0.00010105,0.00019394,-0.00048704,-0.00019942,0.00001411,0 .00035099,-0.00075382,0.00000127,-0.00052676,0.00053529,-0.00008424,-0 .00017203,0.00030665,0.00006677,-0.00093438,0.00024985,0.00052826,-0.0 0101818,0.00098612,0.00000621,-0.00035988,-0.00014941,0.00203590,-0.01 465057,0.00305981,0.00858883,0.00339109,-0.00008014,-0.00291517,-0.000 14975,0.00016071,-0.00015194,-0.00008388,-0.00013516,-0.00010701,0.000 70898,-0.00023655,-0.00344448,-0.00026436,-0.00090613,0.00012400,-0.00 019391,-0.00001251,-0.00014554,0.00038801,-0.00090581,-0.00027960,0.00 108844,-0.00064089,0.00021605,0.00103564,-0.00050398,-0.00123010,-0.00 003272,0.00006280,-0.00002475,-0.45526022,-0.01220188,0.01869165,0.471 07525,-0.00007713,-0.00004311,0.00001230,-0.00022429,0.00005710,0.0001 2547,-0.00004517,-0.00000265,-0.00004124,-0.00004715,0.00001077,0.0000 0434,0.00003742,0.00000801,-0.00000452,-0.00000521,-0.00001722,0.00000 378,0.00000541,-0.00000417,-0.00000473,0.00000518,0.00000031,0.0000016 0,0.00002206,-0.00000807,-0.00000033,0.00012636,-0.00010702,-0.0000742 4,0.00026835,-0.00005075,-0.00003718,0.00010440,0.00001525,0.00001593, -0.00005381,0.00000918,0.00000712,0.00004785,0.00000172,0.00000110,-0. 00001890,-0.00001107,-0.00000153,0.00003152,0.00020631,0.00001957,-0.0 0004179,-0.00016124,-0.00001652,0.00000865,-0.00007632,-0.00001467,0.0 0000839,0.00009718,0.00001286,0.00000894,-0.00000769,-0.00000492,0.000 00155,-0.00001218,-0.00000467,-0.00000002,-0.00001147,0.00000787,-0.00 073396,-0.00013545,-0.00013940,-0.00569984,-0.00062365,-0.00240582,-0. 00084951,0.00341339,-0.00114115,-0.00047050,-0.00086519,-0.00038949,-0 .00031103,0.00025321,-0.00012153,0.00013593,0.00003504,0.00011843,-0.0 0023398,-0.00021447,0.00011801,0.00007005,-0.00001850,0.00017167,0.000 02896,-0.00010848,-0.00006659,0.00044265,-0.00011037,-0.00001766,0.001 51628,0.00009831,0.00132985,0.00086964,0.00216466,0.00271049,-0.001050 93,-0.00737185,0.00147171,0.00170547,0.00030066,0.00072715,0.00026503, -0.00032461,-0.00003627,0.00000953,0.00006426,0.00004034,-0.00029371,- 0.00004963,-0.00015124,0.00023684,-0.00005194,0.00015862,0.00028512,0. 00014209,0.00010923,0.00050740,-0.00004654,0.00055143,0.00039116,0.000 92736,-0.00003049,-0.00059124,-0.00138749,-0.00219288,0.01558193,-0.00 050942,-0.00330841,0.00478025,-0.00053240,-0.00183056,-0.00017037,0.00 022594,-0.00006439,0.00012118,0.00021796,0.00010730,-0.00110939,0.0005 6573,-0.00035052,-0.00031312,0.00049366,0.00053919,0.00001320,-0.00013 302,-0.00009482,-0.00073473,-0.00056389,-0.00029226,-0.00034138,-0.000 13769,0.00004646,0.00101659,0.00009406,-0.00008485,0.00007586,0.000227 72,-0.00027113,-0.02949024,-0.01399684,-0.01056477,0.01416211,0.018372 41,-0.00023458,-0.00003426,0.00007438,-0.00049868,-0.00000949,0.000187 64,0.00004909,-0.00005617,0.00008522,-0.00003979,-0.00001606,-0.000021 40,0.00005654,0.00002731,-0.00002344,-0.00000759,-0.00001284,-0.000001 61,0.00002275,0.00001678,-0.00000788,0.00000639,0.00000666,0.00000483, 0.00002661,-0.00001553,-0.00001372,0.00033185,-0.00001580,-0.00018721, 0.00043013,0.00030349,-0.00016222,0.00000520,0.00005748,-0.00014997,0. 00000179,-0.00002332,0.00009187,0.00004499,0.00003477,-0.00000578,-0.0 0002467,-0.00001528,0.00000568,-0.00008085,0.00005110,0.00006177,0.000 05457,-0.00005806,-0.00006340,0.00008905,-0.00004146,-0.00005621,-0.00 003089,0.00007446,0.00004179,0.00001873,-0.00000193,-0.00001404,0.0000 0199,-0.00000850,-0.00000514,-0.00000417,0.00000404,0.00001877,-0.0002 3307,-0.00009632,-0.00026575,0.00004710,-0.00110263,-0.00031699,-0.001 95778,-0.00396408,0.00070250,-0.00020012,0.00087294,-0.00003695,0.0001 5292,-0.00045498,0.00030842,0.00003475,-0.00000481,0.00001100,0.000510 53,0.00044871,-0.00012213,-0.00005979,0.00004975,-0.00014482,0.0000730 3,0.00015363,0.00004097,-0.00008543,0.00036547,0.00005840,0.00005675,0 .00041233,0.00031635,-0.00153142,0.00170524,-0.00014276,0.00622206,0.0 0219005,-0.00309450,-0.00248673,0.00094237,-0.00140748,0.00052485,-0.0 0009466,-0.00006540,-0.00021358,-0.00006179,0.00010502,-0.00001760,-0. 00037774,-0.00005636,-0.00009090,0.00022573,0.00000442,0.00008406,0.00 022214,0.00006743,0.00028899,0.00026307,0.00037381,-0.00018904,-0.0000 3469,-0.00043285,-0.00095959,-0.00218904,-0.00683019,0.04792889,-0.001 41116,-0.00756021,0.00199718,-0.00137798,-0.00047284,-0.00007015,0.000 10424,-0.00003792,-0.00031983,0.00019330,-0.00010720,0.00005871,0.0008 3465,0.00006322,0.00012592,0.00014275,-0.00016266,0.00013507,-0.000122 48,0.00033471,-0.00014907,-0.00012484,-0.00029360,-0.00017040,0.000094 14,0.00010630,0.00283740,-0.00048519,-0.00027182,0.00021011,-0.0000418 2,-0.00062432,-0.02832715,-0.01286788,-0.04311536,-0.02456656,0.015435 11,0.06306883,-0.00056713,-0.00015739,0.00014172,-0.00131110,0.0002381 1,0.00062909,-0.00005934,-0.00000478,0.00015838,-0.00019600,-0.0000762 8,-0.00001759,0.00016223,0.00008464,-0.00004351,-0.00006359,-0.0001187 0,0.00002667,0.00005383,0.00003256,-0.00003363,0.00002034,-0.00000570, 0.00001004,0.00002775,-0.00001871,-0.00002566,0.00083083,-0.00031701,- 0.00048548,0.00110800,0.00001386,-0.00048286,0.00024831,0.00011272,-0. 00031354,-0.00009590,-0.00003711,0.00015816,0.00024788,0.00009714,-0.0 0003650,-0.00013730,-0.00008100,0.00003530,-0.00021105,0.00034184,0.00 014445,0.00009795,-0.00026708,-0.00009621,0.00024603,-0.00017817,-0.00 013411,-0.00007463,0.00021485,0.00007247,0.00002100,-0.00001359,-0.000 02275,0.00001735,-0.00001733,-0.00000247,-0.00001219,0.00000025,0.0000 1242,-0.00091098,-0.00008182,-0.00062393,-0.00141934,0.00433321,0.0018 9952,-0.00001032,0.00103697,0.00040614,-0.00024319,0.00049926,-0.00016 283,-0.00050287,-0.00005168,0.00047751,0.00011066,-0.00007814,0.000063 56,0.00005903,-0.00016248,-0.00005736,-0.00000677,0.00003167,0.0000387 1,0.00009449,0.00000686,-0.00007434,-0.00112985,-0.00000128,0.00022722 ,0.00151610,-0.00280393,-0.00059082,-0.00377456,-0.00721367,0.00225320 ,-0.00090527,-0.00143366,-0.00034086,0.00036622,0.00014129,0.00004312, 0.00052075,-0.00059217,-0.00030073,-0.00018665,0.00006181,0.00016800,- 0.00564790,0.00327189,-0.00181486,0.00577246,-0.00201703,0.00219911,0. 00305003,-0.00008570,0.00105662,-0.09387235,-0.02098569,0.00681480,-0. 00162006,-0.00117677,-0.00309158,-0.00024266,-0.00057638,0.00070489,-0 .00487015,0.00261483,-0.00424850,0.02460080,0.02224105,-0.00156126,-0. 00721430,-0.02318493,0.00437372,-0.00002307,0.00016818,-0.00017987,0.0 0070374,0.00205158,0.00034134,-0.00081508,0.00121209,-0.00080303,-0.00 010562,-0.00022966,0.00009660,-0.01295221,-0.01551616,-0.00519096,0.00 068904,0.00058742,0.00006877,-0.00025768,-0.00013920,-0.00020040,0.000 02015,-0.00024170,0.00026246,-0.00129252,0.00028005,0.00128901,0.00109 399,0.00038879,0.00028659,0.59617018,0.00029413,-0.00001394,-0.0001074 7,0.00055154,0.00029552,-0.00015076,-0.00014434,0.00018648,-0.00007123 ,-0.00002144,0.00007916,0.00007682,-0.00001311,-0.00002791,0.00002321, -0.00001981,-0.00002797,-0.00003010,-0.00003777,-0.00004106,0.00000591 ,0.00000464,-0.00001413,0.00000073,-0.00007238,0.00001651,0.00001462,- 0.00040521,-0.00019776,0.00013702,-0.00070260,-0.00066085,0.00016834,0 .00006345,-0.00019462,0.00016305,0.00005507,0.00007814,-0.00007681,0.0 0000490,-0.00009651,-0.00004132,-0.00001308,0.00001543,-0.00000430,0.0 0017357,0.00033676,-0.00001331,-0.00016821,-0.00021426,0.00002936,-0.0 0011010,-0.00008698,0.00003362,0.00004228,0.00004343,-0.00001233,0.000 00352,-0.00000729,0.00000510,-0.00000239,-0.00000793,-0.00000732,0.000 00375,-0.00002600,-0.00000236,0.00137639,0.00045639,0.00080133,0.00622 203,0.00247912,0.00441089,-0.00040201,0.00016109,-0.00101035,0.0007182 1,0.00018220,0.00045699,-0.00003426,0.00039372,-0.00023420,-0.00017026 ,-0.00010611,-0.00016355,-0.00006282,-0.00002127,0.00006686,-0.0000608 7,-0.00006123,-0.00000620,-0.00014849,-0.00004759,0.00003207,-0.001074 23,-0.00011511,-0.00011669,-0.00175956,-0.00240126,-0.00246686,-0.0112 7357,-0.00117581,0.00050443,-0.00124032,-0.00009605,-0.00010549,0.0004 7193,-0.00027547,0.00006142,-0.00092155,0.00006818,-0.00019254,0.00033 213,0.00019016,-0.00003358,-0.00263079,0.00341113,-0.00064395,0.004502 89,-0.00126934,0.00180211,0.00114063,-0.00105416,0.00031072,-0.0415685 4,-0.17092377,-0.00118600,-0.00451056,-0.00290549,0.00263995,0.0000952 3,-0.00146700,-0.00096001,0.00054824,-0.00126293,-0.00093441,0.0070193 5,-0.03069357,0.00676436,-0.00106893,0.00032168,0.00406915,0.00023437, 0.00046021,0.00017387,0.00005780,0.00079124,0.00002003,0.00005552,0.00 086109,0.00000053,0.00118080,0.00121702,0.00021665,-0.00189668,-0.0026 7459,-0.00265522,0.00551111,-0.00088608,0.00073937,0.00141935,0.003588 53,-0.00043518,-0.00099505,-0.00023286,0.00024854,-0.00087019,0.001377 37,0.00131328,0.00087676,-0.00066725,-0.00019456,0.18104692,0.62582554 ,-0.00059431,-0.00013965,0.00016333,-0.00145719,0.00014256,0.00071531, 0.00010180,-0.00005852,0.00038582,-0.00013381,-0.00008011,-0.00000042, 0.00013993,0.00008354,-0.00006463,-0.00005482,-0.00012160,0.00004714,0 .00007378,0.00005273,-0.00004258,0.00001751,0.00000155,0.00001407,0.00 001939,-0.00000031,-0.00004638,0.00088027,-0.00022040,-0.00056020,0.00 128608,0.00026895,-0.00074095,-0.00000142,0.00016092,-0.00054755,-0.00 001296,-0.00007773,0.00021305,0.00018046,0.00010441,-0.00010637,-0.000 11929,-0.00007886,0.00006675,-0.00022600,0.00016051,0.00014765,0.00013 491,-0.00013773,-0.00010894,0.00024171,-0.00011556,-0.00014013,-0.0000 7305,0.00015475,0.00007553,0.00002046,-0.00000854,-0.00002393,0.000010 67,-0.00001204,-0.00000141,-0.00000928,0.00000846,0.00001587,-0.001087 03,-0.00023990,-0.00093142,-0.00153689,0.00257637,0.00272026,-0.000115 63,0.00055060,0.00032049,-0.00030537,0.00057715,-0.00001000,-0.0005584 6,-0.00025931,0.00079762,0.00007232,-0.00006644,0.00004790,0.00015892, -0.00016781,-0.00012534,0.00001045,0.00009510,-0.00002723,0.00012646,0 .00002679,-0.00011045,-0.00061219,0.00021931,0.00023751,0.00218235,-0. 00246809,-0.00094021,-0.00038007,-0.00395691,-0.00207096,-0.00014361,- 0.00094104,-0.00035858,0.00000476,0.00023441,0.00003844,0.00063221,-0. 00056343,-0.00038653,-0.00025067,-0.00000812,0.00020594,-0.00586486,0. 00310774,-0.00160350,0.00626791,-0.00192777,0.00266466,0.00331917,0.00 008370,0.00101396,0.01918519,0.02033948,-0.07255442,0.00128067,0.00009 373,-0.00781076,0.00053199,-0.00030938,-0.00085172,0.00017207,0.000728 84,0.00055368,0.00361064,0.00487057,0.00137333,0.00893615,0.02513514,- 0.00218089,-0.00022587,0.00005622,0.00002701,-0.00013137,-0.00001177,- 0.00019107,-0.00042189,0.00110043,-0.00112203,-0.00126136,-0.00176461, 0.00013293,-0.02279060,-0.03254486,-0.00528935,-0.00251234,0.00117969, -0.00009039,0.00013080,0.00159660,-0.00035225,0.00004938,-0.00006023,0 .00019023,-0.00043087,-0.00050143,-0.00108431,0.00022592,0.00028269,0. 00047131,0.34176329,0.00792156,0.60765662,0.00021603,0.00006507,-0.000 05178,0.00047479,-0.00012575,-0.00022960,0.00004064,-0.00001653,-0.000 04807,0.00008648,0.00002613,0.00000609,-0.00006679,-0.00003361,0.00001 413,0.00002662,0.00004731,-0.00000570,-0.00001671,-0.00000954,0.000011 95,-0.00000853,0.00000396,-0.00000376,-0.00000214,0.00000830,0.0000079 7,-0.00031224,0.00014302,0.00018356,-0.00037995,0.00002650,0.00018563, -0.00010984,-0.00002172,0.00009748,0.00003491,0.00000867,-0.00005378,- 0.00010907,-0.00003424,0.00001083,0.00006104,0.00003219,-0.00001096,0. 00008763,-0.00016244,-0.00006071,-0.00003591,0.00012365,0.00003825,-0. 00010241,0.00008043,0.00005488,0.00003188,-0.00009263,-0.00002968,-0.0 0000845,0.00000578,0.00000930,-0.00000770,0.00000736,0.00000086,0.0000 0523,0.00000081,-0.00000462,0.00015614,-0.00002962,0.00014926,-0.00023 756,-0.00098228,-0.00093291,-0.00000748,-0.00030816,-0.00005927,0.0000 6344,-0.00021099,0.00000807,0.00020240,0.00002267,-0.00017971,-0.00001 039,0.00004109,0.00000055,-0.00002175,0.00004949,0.00002153,0.00000446 ,-0.00001353,-0.00000692,-0.00002387,-0.00000694,0.00002301,0.00023839 ,0.00004773,-0.00005025,-0.00039390,0.00094759,0.00043944,0.00100068,0 .00150192,-0.00019331,0.00026579,0.00041253,0.00012499,-0.00008333,-0. 00006521,-0.00002153,-0.00016266,0.00022426,0.00013273,0.00006128,-0.0 0003322,-0.00006253,0.00241973,-0.00168867,0.00071793,-0.00285024,0.00 127052,-0.00090727,-0.00134394,0.00014972,-0.00046592,0.01084265,-0.00 823964,0.00203443,0.00031059,0.00043811,0.00076310,-0.00019850,-0.0000 0234,-0.00030031,0.00039627,-0.00039852,0.00047938,-0.00347763,-0.0021 7991,0.00043881,-0.00054342,0.00076962,0.00023660,0.00007184,-0.000064 07,0.00011562,-0.00001927,-0.00024024,-0.00001403,0.00018948,-0.000452 88,0.00022806,0.00004448,0.00005549,-0.00001642,0.00085163,-0.00354629 ,0.00160462,0.00042439,-0.00049332,0.00017189,0.00023138,0.00006021,0. 00022002,-0.00010259,0.00012713,-0.00014543,0.00037999,0.00007047,-0.0 0003770,-0.00025922,-0.00011163,-0.00009286,-0.11449380,0.01782733,-0. 06499030,0.22044146,-0.00042485,-0.00004661,0.00013254,-0.00092548,-0. 00011603,0.00038569,0.00011499,-0.00014333,0.00016597,-0.00004663,-0.0 0009545,-0.00005014,0.00006327,0.00005279,-0.00003833,-0.00001198,-0.0 0003902,0.00004930,0.00005443,0.00004725,-0.00002285,0.00000351,0.0000 0790,0.00000402,0.00004506,-0.00000942,-0.00002543,0.00060656,0.000030 54,-0.00030374,0.00091971,0.00046651,-0.00039312,0.00000279,0.00020162 ,-0.00028830,-0.00006719,-0.00007502,0.00011601,0.00008256,0.00011230, -0.00000950,-0.00004244,-0.00004917,0.00003100,-0.00019940,-0.00015625 ,0.00006016,0.00015987,0.00008797,-0.00005486,0.00016368,0.00001234,-0 .00007201,-0.00005413,0.00002802,0.00003270,0.00000343,0.00000145,-0.0 0001131,0.00000597,0.00000100,0.00000514,-0.00000575,0.00001964,0.0000 0569,-0.00107404,-0.00023603,-0.00072947,-0.00294270,0.00014941,-0.000 88466,-0.00013996,-0.00003990,0.00046142,-0.00049012,0.00019939,-0.000 16890,-0.00023724,-0.00033489,0.00044849,0.00010525,0.00000746,0.00008 422,0.00007296,-0.00002941,-0.00007535,0.00003734,0.00007322,-0.000019 04,0.00012052,0.00004430,-0.00005366,0.00020058,0.00009167,0.00014842, 0.00169282,-0.00003355,0.00079228,0.00362253,0.00015353,-0.00086853,0. 00074758,-0.00023422,-0.00004796,-0.00031044,0.00023510,-0.00002782,0. 00069949,-0.00023225,-0.00006959,-0.00028414,-0.00011004,0.00009211,-0 .00146954,0.00004063,-0.00046578,0.00156399,-0.00014970,0.00047909,0.0 0109369,0.00051422,0.00037528,0.01439380,-0.02741986,0.03276649,0.0050 2067,0.00158768,0.00040454,0.00024550,0.00038546,0.00015681,0.00204593 ,0.00075385,0.00181006,-0.00873531,-0.00279412,0.00005290,-0.00031974, -0.00241950,-0.00054423,-0.00016423,-0.00034682,0.00002871,-0.00032440 ,-0.00112280,-0.00009507,0.00004491,0.00010611,-0.00021768,-0.00046269 ,-0.00041227,-0.00010425,-0.00382357,-0.00774785,-0.00033376,-0.003302 29,0.00084612,-0.00050315,-0.00090642,-0.00138754,0.00033688,0.0005328 4,0.00004805,-0.00010983,0.00048058,-0.00129662,-0.00149137,-0.0006077 8,0.00040228,0.00020051,0.02967919,-0.18588869,0.09235119,0.03606738,0 .44663834,0.00041164,0.00008547,-0.00011693,0.00098850,-0.00005390,-0. 00047929,-0.00008762,0.00005999,-0.00026368,0.00007911,0.00006178,0.00 000610,-0.00008867,-0.00005637,0.00004486,0.00003200,0.00007571,-0.000 03686,-0.00005228,-0.00003946,0.00002849,-0.00001042,-0.00000273,-0.00 000901,-0.00001801,-0.00000073,0.00003189,-0.00060547,0.00011277,0.000 37359,-0.00089572,-0.00024445,0.00049298,0.00001641,-0.00012935,0.0003 7685,0.00001512,0.00006054,-0.00014530,-0.00011165,-0.00007821,0.00006 763,0.00007395,0.00005248,-0.00004542,0.00016441,-0.00005070,-0.000094 38,-0.00010719,0.00005335,0.00007187,-0.00016526,0.00005878,0.00009248 ,0.00005095,-0.00008804,-0.00004877,-0.00001218,0.00000427,0.00001555, -0.00000675,0.00000624,-0.00000008,0.00000613,-0.00000885,-0.00001009, 0.00073999,0.00011779,0.00056992,0.00138415,-0.00119029,-0.00111313,0. 00007487,-0.00025737,-0.00028715,0.00026547,-0.00035577,0.00004723,0.0 0038141,0.00023009,-0.00051863,-0.00006905,0.00005204,-0.00003792,-0.0 0010117,0.00008966,0.00008307,-0.00001381,-0.00006655,0.00002031,-0.00 008630,-0.00003178,0.00006640,0.00014764,-0.00009550,-0.00017542,-0.00 153571,0.00140324,0.00029966,-0.00089869,0.00072237,0.00138761,-0.0001 1952,0.00050287,0.00019643,0.00008808,-0.00018151,-0.00001226,-0.00049 806,0.00035605,0.00022419,0.00019825,0.00002945,-0.00013334,0.00359247 ,-0.00215147,0.00097170,-0.00436999,0.00146715,-0.00170589,-0.00220277 ,-0.00003331,-0.00068575,-0.00746262,0.01281954,-0.00699434,-0.0010928 6,-0.00007703,0.00077455,-0.00043345,-0.00027603,-0.00031130,-0.001008 87,-0.00060488,-0.00113518,0.00335389,-0.00088271,-0.00006423,-0.00017 088,-0.00045590,0.00109616,0.00018361,0.00005168,0.00010560,0.00022079 ,0.00045847,0.00016763,-0.00000232,-0.00029910,0.00035161,0.00028023,0 .00033026,0.00003846,0.00151131,-0.00105441,0.00301286,0.00134531,-0.0 0059410,0.00049163,0.00048738,0.00047132,0.00020015,-0.00025617,0.0000 4288,-0.00009544,0.00001930,0.00062609,0.00111705,0.00006484,-0.000232 40,-0.00029129,-0.07224238,0.08037607,-0.18029280,0.14109935,-0.139103 09,0.30459783,0.00056622,0.00016825,-0.00013815,0.00134701,-0.00030767 ,-0.00069046,0.00004844,-0.00002113,-0.00022352,0.00020535,0.00007332, 0.00001000,-0.00016789,-0.00008730,0.00004479,0.00007198,0.00014229,-0 .00003454,-0.00005639,-0.00003220,0.00003732,-0.00002168,0.00000760,-0 .00001051,0.00000196,0.00000634,0.00003037,-0.00083355,0.00036111,0.00 052300,-0.00106222,0.00008236,0.00057254,-0.00020302,-0.00009047,0.000 36228,0.00006636,0.00003352,-0.00016121,-0.00026104,-0.00009355,0.0000 5819,0.00015073,0.00008877,-0.00004215,0.00020274,-0.00038277,-0.00015 078,-0.00008617,0.00029197,0.00009817,-0.00024621,0.00019192,0.0001371 0,0.00007376,-0.00022190,-0.00007378,-0.00002208,0.00001473,0.00002304 ,-0.00001745,0.00001823,0.00000325,0.00001204,0.00000215,-0.00001245,0 .00038252,-0.00004764,0.00044630,-0.00039214,-0.00327033,-0.00302732,0 .00009862,-0.00078879,-0.00011944,0.00009964,-0.00062979,0.00000342,0. 00059578,0.00010293,-0.00053868,-0.00009756,0.00019405,-0.00001498,-0. 00007008,0.00015461,0.00006666,0.00001533,-0.00003709,-0.00001227,-0.0 0006073,-0.00002369,0.00007278,0.00113630,-0.00009663,-0.00027805,-0.0 0182687,0.00411065,0.00096739,0.00387343,0.00625940,0.00009836,0.00077 698,0.00122615,0.00037465,-0.00027923,-0.00014355,-0.00004705,-0.00038 751,0.00061681,0.00039228,0.00015114,-0.00008678,-0.00018080,0.0070662 7,-0.00675249,0.00167126,-0.01374585,0.00485292,-0.00727129,-0.0048156 3,0.00079145,-0.00151668,-0.00789815,-0.01665411,-0.01906550,0.0030188 0,0.00249901,-0.00206870,-0.00056733,0.00070289,-0.00026179,0.00054122 ,-0.00030605,0.00106525,-0.00842245,-0.00073757,0.00055816,0.00123684, 0.00232003,-0.00130184,0.00016437,-0.00026086,0.00014743,-0.00005267,- 0.00056132,-0.00003224,0.00021379,-0.00094038,0.00021595,-0.00070052,- 0.00075803,-0.00003040,-0.00337945,-0.00887614,0.00024177,-0.00167227, -0.00024404,0.00028517,0.00007099,-0.00094241,0.00051171,0.00014682,0. 00028841,-0.00029930,0.00116405,-0.00008676,-0.00019043,-0.00083421,-0 .00023867,-0.00030623,-0.38124221,-0.16583253,-0.27556359,-0.02605264, 0.01509247,-0.06932692,0.42966289,-0.00008751,0.00002996,0.00004016,-0 .00013198,-0.00021225,-0.00002580,0.00007796,-0.00012427,-0.00004011,0 .00003383,-0.00003429,-0.00005661,-0.00001568,0.00000288,-0.00000201,0 .00002457,0.00003994,0.00001281,0.00001247,0.00001646,0.00000400,-0.00 000626,0.00000948,-0.00000349,0.00004139,-0.00001457,-0.00000281,0.000 11444,0.00016019,0.00000352,0.00024936,0.00038916,-0.00001306,-0.00003 125,0.00010152,0.00000568,-0.00003659,-0.00003293,0.00000926,-0.000032 79,0.00004648,0.00005381,0.00003215,0.00000298,-0.00001288,-0.00006417 ,-0.00023228,-0.00001925,0.00007861,0.00015306,0.00000115,0.00002489,0 .00007239,0.00000498,-0.00001239,-0.00005153,-0.00000632,-0.00000569,0 .00000572,0.00000114,-0.00000030,0.00000671,0.00000470,-0.00000069,0.0 0001418,-0.00000129,-0.00126779,-0.00060952,-0.00093367,-0.00311003,-0 .00068939,-0.00114548,-0.00000695,-0.00019903,0.00019585,-0.00040717,- 0.00008627,-0.00014882,0.00024292,-0.00017003,0.00020075,0.00012602,0. 00009329,0.00012836,0.00004350,-0.00001373,-0.00004339,0.00002985,0.00 004123,-0.00001078,0.00012410,-0.00000350,-0.00004223,0.00030588,0.000 18229,-0.00001083,0.00220777,0.00038953,0.00149465,0.00371109,-0.00293 721,-0.00030825,0.00073674,0.00008513,0.00009110,-0.00025078,0.0001304 2,-0.00003706,0.00039666,0.00005568,0.00012505,-0.00015107,-0.00011088 ,-0.00000779,0.00285891,-0.00311398,0.00066397,-0.00561073,0.00238859, -0.00210070,-0.00146653,0.00080078,-0.00040487,-0.02554445,-0.00187327 ,-0.02026210,0.00342975,0.00242537,-0.00309278,-0.00009678,0.00053552, -0.00021651,0.00006096,0.00128861,0.00021072,-0.00178159,0.00189985,-0 .00076915,-0.00034196,-0.00135297,-0.00039854,-0.00005612,-0.00024937, 0.00005515,0.00000085,-0.00036322,0.00003163,-0.00010478,-0.00075071,- 0.00077970,-0.00084571,-0.00097102,-0.00003435,-0.00804518,-0.01046115 ,-0.00071270,-0.00290907,0.00036971,0.00002313,-0.00049930,-0.00100302 ,0.00061092,0.00034117,0.00010787,-0.00022725,0.00041950,-0.00090011,- 0.00070129,-0.00054226,0.00031755,0.00007615,-0.16302526,-0.19298334,- 0.13020404,0.01496233,0.02938240,0.01556053,0.17437339,0.17720310,0.00 030748,0.00008989,-0.00008108,0.00079937,-0.00015973,-0.00045176,-0.00 008054,0.00000572,-0.00028982,0.00007235,0.00002367,-0.00003399,-0.000 07788,-0.00004396,0.00004094,0.00003062,0.00008792,-0.00003946,-0.0000 4151,-0.00002705,0.00002957,-0.00001121,0.00000021,-0.00001011,0.00002 377,-0.00001446,0.00003180,-0.00046091,0.00017259,0.00034491,-0.000656 80,-0.00005334,0.00053530,0.00006706,-0.00006339,0.00035343,-0.0000204 5,0.00003607,-0.00011580,-0.00010117,-0.00004044,0.00010806,0.00007749 ,0.00004793,-0.00005501,0.00010090,-0.00015772,-0.00009174,-0.00004892 ,0.00012206,0.00006440,-0.00012423,0.00008534,0.00008166,0.00003505,-0 .00010148,-0.00004558,-0.00001360,0.00000638,0.00001431,-0.00000494,0. 00000878,0.00000230,0.00000454,-0.00000019,-0.00001020,0.00001050,0.00 001916,0.00013791,-0.00067557,-0.00095979,-0.00326504,-0.00009491,-0.0 0036176,0.00012736,-0.00003023,-0.00042866,-0.00012463,0.00047404,0.00 016085,-0.00055552,0.00004218,0.00006859,0.00005134,-0.00009221,0.0001 2113,0.00007149,0.00000348,-0.00005598,0.00002153,-0.00002715,-0.00002 499,0.00006846,0.00004082,-0.00004804,0.00005447,-0.00116476,0.0022485 3,0.00179422,0.00220806,-0.00057580,0.00113378,0.00040751,0.00037981,0 .00022663,-0.00010776,-0.00008901,-0.00005711,-0.00017214,0.00035933,0 .00032973,0.00008328,-0.00003323,-0.00013485,0.00482058,-0.00434329,0. 00109213,-0.00982926,0.00301377,-0.00232925,-0.00318644,0.00051252,-0. 00096350,-0.01423966,-0.00681091,0.00566608,0.00088527,0.00116504,0.00 004765,-0.00032567,0.00032195,-0.00016829,-0.00029983,-0.00047855,0.00 026107,-0.00185037,0.00255745,-0.00184181,-0.00090782,-0.00281199,0.00 017960,0.00010837,-0.00012166,0.00010253,0.00007407,-0.00015262,0.0000 2716,0.00038978,-0.00104014,0.00081271,-0.00010639,-0.00006439,-0.0000 5764,-0.00042301,-0.00161505,0.00122183,-0.00032614,-0.00039478,0.0002 6886,-0.00003985,-0.00070537,0.00054755,0.00004537,0.00010253,-0.00024 357,0.00042965,0.00019084,0.00043805,-0.00027210,-0.00001516,-0.000193 15,-0.27797765,-0.13675505,-0.32910930,-0.06773964,0.01690511,-0.05722 077,0.36444394,0.13970703,0.38202581,-0.00000782,-0.00001857,-0.000006 75,0.00005034,0.00009257,-0.00004111,-0.00010534,0.00004916,-0.0001198 2,-0.00005205,-0.00000143,-0.00000999,0.00002291,0.00000646,0.00001065 ,-0.00001312,-0.00000331,-0.00002285,-0.00001226,-0.00001087,0.0000047 2,0.00000367,-0.00000646,-0.00000097,-0.00000071,-0.00001452,0.0000110 7,0.00000183,-0.00007956,0.00002009,-0.00009159,-0.00014108,0.00011057 ,0.00015537,-0.00004941,0.00011722,-0.00003083,0.00002224,-0.00001549, 0.00005734,-0.00000203,0.00003882,-0.00002290,-0.00000485,-0.00001875, -0.00001104,0.00012547,0.00001312,-0.00001389,-0.00008720,-0.00000211, 0.00002133,-0.00004680,-0.00000880,-0.00000742,0.00004292,0.00000533,0 .00000222,-0.00000323,-0.00000141,0.00000414,-0.00000385,-0.00000088,- 0.00000195,-0.00000465,-0.00000051,0.00013581,0.00006158,0.00006289,0. 00063346,0.00021151,-0.00006360,0.00000527,0.00009038,-0.00002983,0.00 003196,0.00000297,0.00000628,0.00004918,0.00009809,-0.00012519,-0.0000 0909,-0.00001189,-0.00000510,-0.00002269,0.00001413,0.00002102,-0.0000 1029,-0.00002046,0.00001144,-0.00001369,-0.00001065,0.00001594,-0.0001 4156,-0.00003108,-0.00002732,-0.00028982,-0.00003951,0.00002029,-0.000 91390,-0.00009932,0.00025871,-0.00016208,-0.00010264,-0.00001639,0.000 05311,-0.00001256,0.00000452,-0.00006119,-0.00001771,0.00000741,0.0000 3081,0.00004065,-0.00001113,0.00003915,0.00010544,-0.00006943,-0.00027 414,-0.00014247,0.00013585,-0.00009937,-0.00008835,0.00002342,0.001950 30,-0.00009750,-0.00586455,-0.00019914,-0.00031682,-0.00003498,0.00007 829,-0.00020007,-0.00010872,-0.00010432,-0.00018267,-0.00005358,0.0008 9573,-0.00004105,-0.00014779,0.00012192,0.00106583,0.00005812,-0.00000 495,0.00003920,0.00001316,0.00000023,0.00008049,-0.00002119,0.00001294 ,-0.00006980,0.00006466,0.00005951,0.00004344,0.00002034,0.00008646,-0 .00036266,0.00044453,0.00014125,0.00009346,0.00000701,0.00004605,0.000 34184,-0.00002501,-0.00004810,-0.00005768,0.00004430,-0.00016940,0.000 14945,0.00015224,0.00014316,-0.00001122,-0.00000696,0.01229298,0.01309 632,0.00595874,-0.09408356,-0.05129771,-0.00400671,-0.00704702,0.00242 045,-0.00187628,0.59635765,0.00024469,0.00002456,-0.00007653,0.0005294 2,0.00007444,-0.00021864,-0.00006282,0.00008869,-0.00007912,0.00002709 ,0.00006073,0.00003315,-0.00003452,-0.00003046,0.00002071,0.00000626,0 .00002237,-0.00003221,-0.00003178,-0.00002762,0.00001317,-0.00000147,- 0.00000441,-0.00000158,-0.00002578,0.00000574,0.00001354,-0.00034807,- 0.00002355,0.00016817,-0.00052254,-0.00026140,0.00021649,-0.00001509,- 0.00012480,0.00015040,0.00005037,0.00004271,-0.00005979,-0.00004938,-0 .00006957,-0.00000140,0.00002292,0.00003033,-0.00001645,0.00011359,0.0 0010269,-0.00002929,-0.00009304,-0.00005989,0.00002770,-0.00009123,-0. 00001220,0.00003768,0.00002966,-0.00001112,-0.00001567,-0.00000066,-0. 00000104,0.00000562,-0.00000341,-0.00000108,-0.00000345,0.00000307,-0. 00001159,-0.00000226,0.00062829,0.00012514,0.00041332,0.00161386,-0.00 024122,0.00036094,0.00007335,-0.00001443,-0.00022032,0.00027120,-0.000 11494,0.00009767,0.00013893,0.00018523,-0.00025129,-0.00006455,-0.0000 0044,-0.00004870,-0.00002726,0.00002107,0.00003820,-0.00002223,-0.0000 3860,0.00000534,-0.00006786,-0.00002401,0.00003070,0.00001046,-0.00005 546,-0.00005247,-0.00097764,0.00019270,-0.00045362,-0.00145782,0.00062 994,-0.00003353,-0.00034678,0.00016867,0.00001229,0.00013158,-0.000114 90,0.00001474,-0.00038242,0.00012915,0.00003556,0.00015974,0.00006249, -0.00004805,0.00097081,-0.00017431,0.00030365,-0.00128261,0.00004438,- 0.00046520,-0.00072767,-0.00027904,-0.00025245,-0.00065387,0.00261295, 0.00079609,-0.00240055,-0.00138300,0.00003668,0.00012133,-0.00006399,0 .00019523,-0.00026984,-0.00039262,-0.00023180,0.00113154,-0.00029062,0 .00027156,-0.00034430,-0.00066945,0.00035515,0.00002666,0.00018398,-0. 00006401,0.00001699,0.00026002,-0.00002679,0.00001044,-0.00008208,0.00 008984,0.00022524,0.00021364,0.00004260,0.00175313,0.00309530,0.000522 36,0.00153229,-0.00005764,0.00005381,0.00024596,0.00040641,-0.00031453 ,-0.00018415,-0.00009198,0.00012797,-0.00019419,0.00052957,0.00031981, 0.00024792,-0.00023157,-0.00005881,0.00848381,-0.04733667,0.03381269,- 0.03421727,-0.16694614,0.00912602,-0.01212955,-0.00105160,-0.01646215, -0.06215878,0.45454607,-0.00004313,-0.00000721,0.00001422,-0.00011769, -0.00000620,0.00006765,0.00003398,-0.00001228,0.00006667,0.00000429,-0 .00000358,0.00001344,0.00000481,0.00000492,-0.00001000,-0.00000048,-0. 00000904,0.00000913,0.00000843,0.00000733,-0.00000552,0.00000114,0.000 00131,0.00000240,0.00000047,0.00000466,-0.00000667,0.00006542,-0.00000 080,-0.00005048,0.00011315,0.00005021,-0.00008540,-0.00003776,0.000023 89,-0.00008012,0.00000531,-0.00001243,0.00002390,-0.00000146,0.0000050 3,-0.00002862,-0.00000515,-0.00000399,0.00001453,-0.00001599,-0.000015 29,0.00001186,0.00001346,0.00000940,-0.00000973,0.00001433,0.00000158, -0.00001163,-0.00000382,0.00000161,0.00000633,0.00000141,0.00000011,-0 .00000193,-0.00000059,-0.00000011,-0.00000009,-0.00000003,0.00000161,0 .00000170,-0.00004636,-0.00001332,-0.00001605,-0.00019298,0.00005744,0 .00014536,-0.00000018,0.00001572,0.00002961,-0.00002549,0.00004002,0.0 0000057,-0.00006504,-0.00004503,0.00008217,0.00000182,-0.00000112,-0.0 0000118,0.00001269,-0.00001138,-0.00001172,0.00000430,0.00001126,-0.00 000429,0.00000652,0.00000680,-0.00000898,0.00000643,0.00000898,0.00001 296,0.00014127,-0.00012770,-0.00009254,0.00028645,-0.00029484,-0.00001 385,0.00002437,-0.00003031,-0.00001592,-0.00000777,0.00001558,0.000002 67,0.00005705,-0.00003672,-0.00003349,-0.00002519,-0.00000929,0.000019 41,-0.00042777,0.00026180,-0.00007691,0.00055210,-0.00019885,0.0000708 8,0.00025567,-0.00001387,0.00004700,-0.00628514,0.00248998,0.00000619, 0.00081891,0.00036302,0.00022444,-0.00023036,-0.00008941,0.00001842,-0 .00038721,0.00016100,-0.00022405,0.00096508,0.00116386,-0.00005406,0.0 0006631,-0.00071137,-0.00011761,0.00002515,-0.00007098,0.00003369,0.00 006183,0.00010154,0.00002603,-0.00001871,0.00005637,-0.00004596,-0.000 06024,-0.00005432,-0.00002874,-0.00053850,-0.00151700,0.00015151,-0.00 043698,0.00002215,-0.00006812,-0.00000226,-0.00018680,-0.00001001,0.00 004835,0.00004374,-0.00000843,0.00005982,-0.00002447,0.00002588,-0.000 01523,0.00001389,0.00001882,0.00797613,0.03821796,-0.00917194,-0.01178 177,-0.00841054,-0.07614751,0.00564877,-0.00009868,-0.00026723,0.02013 495,0.00458661,0.62546835,0.00002497,0.00000609,-0.00000661,0.00005552 ,-0.00001286,-0.00002503,0.00000598,-0.00000582,-0.00001368,0.00000878 ,0.00000754,-0.00000253,-0.00000752,-0.00000476,0.00000321,0.00000628, 0.00000639,0.00000178,-0.00000292,-0.00000252,0.00000201,-0.00000138,0 .00000100,-0.00000097,-0.00000170,0.00000088,0.00000128,-0.00003569,0. 00001407,0.00002152,-0.00004290,0.00000424,0.00001496,-0.00001620,-0.0 0000457,0.00002672,0.00000192,0.00000418,-0.00001325,-0.00001076,-0.00 000465,0.00000489,0.00000705,0.00000393,-0.00000313,0.00000977,-0.0000 0811,-0.00000723,-0.00000497,0.00000567,0.00000466,-0.00001014,0.00000 503,0.00000683,0.00000271,-0.00000541,-0.00000343,-0.00000092,0.000000 45,0.00000099,-0.00000028,0.00000055,0.00000021,0.00000019,-0.00000016 ,-0.00000059,0.00000279,-0.00000796,0.00000898,-0.00003799,-0.00007925 ,-0.00000375,0.00001241,-0.00001348,-0.00001938,0.00000941,-0.00001716 ,0.00000145,0.00001634,0.00000145,-0.00000891,-0.00000155,0.00000436,0 .,-0.00000224,0.00000116,0.00000121,-0.00000006,-0.00000102,0.00000036 ,-0.00000123,-0.00000070,0.00000014,0.00003149,0.00000009,-0.00000665, -0.00000492,0.00004246,0.00000172,0.00005127,0.00007832,-0.00001233,0. 00000544,0.00003335,0.00001051,-0.00000052,-0.00000506,0.00000003,-0.0 0001952,0.00001794,0.00001130,0.00000794,-0.00000147,-0.00000686,0.000 17863,-0.00010852,0.00006365,-0.00011932,0.00011953,-0.00010524,-0.000 08618,0.00000892,-0.00003267,0.00056399,-0.00024589,0.00039725,0.00005 661,-0.00002809,-0.00001693,0.00001502,0.00000937,0.00000729,0.0000688 1,-0.00002178,0.00002082,-0.00021801,-0.00015777,-0.00000360,-0.000001 94,0.00000257,0.00001875,-0.00000046,0.00000293,-0.00000208,-0.0000119 5,-0.00001962,-0.00000015,-0.00000011,-0.00000255,0.00000402,0.0000013 8,0.00000223,0.00000182,-0.00002148,0.00014601,-0.00001994,-0.00006118 ,0.00004992,-0.00000792,-0.00001548,0.00000423,-0.00000151,0.00000597, -0.00001053,0.00000785,-0.00000287,-0.00000207,0.00000220,-0.00000751, -0.00000388,-0.00001160,-0.00215943,-0.00325092,-0.00097264,0.00729976 ,-0.01114023,0.01319781,0.00126122,0.00168582,-0.00014003,-0.13130291, 0.06166338,-0.11455043,0.13197329,-0.00001614,-0.00000238,0.00000511,- 0.00003946,-0.00000472,0.00001693,0.00000669,-0.00000537,0.00001147,-0 .00000097,-0.00000154,-0.00000118,0.00000264,0.00000185,-0.00000196,-0 .00000030,-0.00000145,0.00000078,0.00000220,0.00000186,-0.00000073,0.0 0000038,0.00000054,0.00000038,0.00000237,-0.00000016,-0.00000142,0.000 02397,0.00000065,-0.00001389,0.00004060,0.00002127,-0.00001743,-0.0000 0437,0.00000661,-0.00001778,0.00000060,-0.00000371,0.00000806,0.000001 30,0.00000278,-0.00000201,-0.00000102,-0.00000094,0.00000109,-0.000006 94,-0.00000362,0.00000360,0.00000550,0.00000161,-0.00000322,0.00000620 ,-0.00000037,-0.00000368,-0.00000219,0.00000196,0.00000217,0.00000058, 0.,-0.00000066,0.00000016,-0.00000011,-0.00000004,-0.00000023,0.000000 67,0.00000055,-0.00005918,-0.00001208,-0.00003905,-0.00017697,-0.00000 398,-0.00006969,-0.00000370,-0.00000024,0.00003187,-0.00002423,0.00000 733,-0.00001031,-0.00000838,-0.00001437,0.00001967,0.00000604,0.000001 00,0.00000501,0.00000559,-0.00000155,-0.00000393,0.00000150,0.00000346 ,-0.00000115,0.00000609,0.00000185,-0.00000259,0.00001218,0.00000673,0 .00000999,0.00008841,0.00000776,0.00005215,0.00023161,0.00001437,-0.00 004402,0.00003876,-0.00001430,-0.00000580,-0.00001687,0.00001267,-0.00 000157,0.00003439,-0.00001158,-0.00000310,-0.00001246,-0.00000473,0.00 000522,-0.00002813,-0.00001669,-0.00001084,0.00005223,0.00002731,0.000 02500,0.00003477,0.00002537,0.00001287,0.00116607,-0.00023377,0.001449 16,0.00030396,0.00012846,-0.00001210,0.00002940,0.00004752,0.00002779, 0.00016859,0.00006129,0.00013732,-0.00059890,-0.00024305,-0.00003233,- 0.00004916,-0.00017170,-0.00002904,-0.00001266,-0.00001633,-0.00000495 ,-0.00002979,-0.00007822,-0.00001009,-0.00000122,0.00000477,-0.0000055 0,-0.00003827,-0.00004133,-0.00000711,-0.00021880,0.00001226,-0.000273 36,-0.00024735,0.00007030,-0.00005747,-0.00006460,-0.00008793,0.000007 54,0.00003521,-0.00000130,0.00000410,0.00002312,-0.00008307,-0.0001156 3,-0.00003215,0.00002256,0.00001957,-0.00527904,-0.00505830,-0.0032400 4,0.01467975,-0.02969141,0.03093073,0.00107275,0.00232077,0.00042238,0 .05319359,-0.08420306,0.07337701,-0.05686413,0.10638312,0.00002309,0.0 0000470,-0.00000626,0.00004577,-0.00000399,-0.00002021,0.00000054,0.00 000236,-0.00000397,0.00000654,0.00000434,0.00000208,-0.00000518,-0.000 00321,0.00000133,0.00000144,0.00000316,-0.00000205,-0.00000199,-0.0000 0155,0.00000122,-0.00000055,0.00000013,-0.00000011,-0.00000102,0.00000 087,0.00000072,-0.00003235,0.00000668,0.00001620,-0.00004094,-0.000010 54,0.00001804,-0.00000749,-0.00000610,0.00000765,0.00000538,0.00000169 ,-0.00000321,-0.00000943,-0.00000518,-0.00000016,0.00000515,0.00000322 ,-0.00000142,0.00001138,-0.00000467,-0.00000448,-0.00000699,0.00000446 ,0.00000308,-0.00001073,0.00000418,0.00000454,0.00000358,-0.00000613,- 0.00000210,-0.00000031,0.00000025,0.00000073,-0.00000075,0.00000031,-0 .00000027,0.00000051,-0.00000057,-0.00000021,0.00002177,0.00000516,0.0 0001618,0.00008494,-0.00002293,-0.00000347,-0.00000099,-0.00001009,-0. 00001263,0.00001633,-0.00001495,0.00000515,0.00001731,0.00001081,-0.00 001798,-0.00000261,0.00000185,-0.00000157,-0.00000155,0.00000219,0.000 00254,-0.00000095,-0.00000234,-0.00000010,-0.00000357,-0.00000208,0.00 000190,-0.00000056,-0.00000233,-0.00000327,-0.00004982,0.00002846,-0.0 0000403,-0.00005854,0.00004678,0.00000375,-0.00001155,0.00002079,0.000 00452,0.00000556,-0.00000984,-0.00000028,-0.00002689,0.00001667,0.0000 0698,0.00001101,0.00000126,-0.00000462,0.00015402,-0.00007632,0.000043 40,-0.00015383,0.00008306,-0.00004174,-0.00008574,-0.00000237,-0.00002 731,-0.00022193,-0.00001079,-0.00004207,-0.00022712,-0.00006526,0.0000 2820,-0.00000257,-0.00000047,0.00000900,-0.00004898,-0.00004262,-0.000 03115,0.00009925,0.00003513,0.00002485,-0.00002436,-0.00001062,0.00001 624,0.00000480,0.00001150,-0.00000167,0.00000925,0.00002315,0.00000139 ,0.00000170,-0.00001130,0.00000704,0.00001892,0.00001692,0.00000112,0. 00020090,0.00015609,0.00006793,0.00017472,-0.00006064,0.00001619,0.000 03470,0.00002578,-0.00001133,-0.00002184,0.00000280,-0.00000229,0.0000 0328,0.00004311,0.00003079,0.00000882,-0.00001870,-0.00000540,-0.00002 147,-0.00117024,0.00061247,0.00068381,0.00218971,0.00001914,0.00012983 ,0.00113749,0.00032904,-0.11057941,0.08286305,-0.22006903,0.12075341,- 0.09163911,0.22878571,-0.00001712,-0.00000567,0.00000461,-0.00005231,0 .00001014,0.00003150,0.00001401,0.00000733,0.00004790,-0.00000069,0.00 000099,0.00000639,0.00000454,0.00000246,-0.00000420,-0.00000270,-0.000 00596,0.00000088,0.00000313,0.00000244,-0.00000212,0.00000088,0.000000 07,0.00000111,-0.00000138,0.00000326,-0.00000355,0.00002721,-0.0000109 1,-0.00002574,0.00004624,0.00000808,-0.00004087,-0.00002928,0.00000085 ,-0.00004883,0.00001122,-0.00000572,0.00001251,0.00000128,-0.00000114, -0.00001580,-0.00000622,-0.00000093,0.00000629,-0.00000700,0.00000762, 0.00000744,0.00000375,-0.00000584,-0.00000503,0.00000824,-0.00000465,- 0.00000631,-0.00000247,0.00000532,0.00000346,0.00000102,-0.00000039,-0 .00000104,0.00000018,-0.00000043,-0.00000021,-0.00000026,0.00000019,0. 00000075,0.00001667,-0.00000131,0.00000308,-0.00009678,0.00000787,0.00 010811,0.00000477,0.00000449,0.00001431,-0.00000133,0.00002458,0.00000 197,-0.00003564,-0.00001717,0.00003541,0.00000046,-0.00000608,-0.00000 224,0.00000853,-0.00000718,-0.00000604,0.00000023,0.00000424,-0.000002 42,0.00000113,0.00000365,-0.00000398,0.00002044,0.00000969,0.00001311, 0.00004526,-0.00006692,-0.00007630,0.00008740,-0.00004365,-0.00006060, 0.00000754,-0.00001188,-0.00001195,-0.00000352,0.00000951,0.00000130,0 .00002067,-0.00002312,-0.00001915,-0.00000798,-0.00000021,0.00001008,- 0.00029823,0.00020050,-0.00007060,0.00029079,-0.00021194,0.00008554,0. 00014890,-0.00003357,0.00003977,-0.00028579,0.00011213,0.00013617,0.00 026284,0.00009492,-0.00001859,-0.00001528,-0.00000254,-0.00001059,0.00 001536,0.00004804,0.00001619,-0.00006709,0.00006691,0.00003450,-0.0000 0533,-0.00008262,-0.00000175,-0.00000176,-0.00001566,0.00000649,-0.000 00261,-0.00001485,-0.00000114,0.00000803,0.00001105,-0.00001946,-0.000 02715,-0.00002456,-0.00000329,-0.00023696,-0.00029081,-0.00005088,-0.0 0017928,0.00004964,-0.00000649,-0.00003169,-0.00003699,0.00001877,0.00 002113,-0.00000470,-0.00000526,0.00000940,-0.00003584,-0.00004033,-0.0 0001046,0.00000865,0.00001508,0.00099297,0.00171250,-0.00046830,0.0021 8656,-0.01214113,-0.01127696,-0.00000995,-0.00127908,0.00030298,-0.063 21027,0.02685045,0.04602683,0.00458485,-0.00912830,-0.01480393,0.05961 786,-0.00001468,-0.00000059,0.00000495,-0.00003165,-0.00000956,0.00001 134,0.00000623,-0.00000703,0.00000648,0.00000020,-0.00000315,-0.000002 09,0.00000137,0.00000158,-0.00000148,0.00000038,-0.00000012,0.00000154 ,0.00000201,0.00000196,-0.00000050,-0.00000002,0.00000054,0.00000015,0 .00000272,-0.00000032,-0.00000094,0.00002098,0.00000521,-0.00000924,0. 00003435,0.00002380,-0.00001092,-0.00000213,0.00000891,-0.00001192,-0. 00000254,-0.00000382,0.00000503,0.00000059,0.00000385,-0.00000003,-0.0 0000021,-0.00000083,0.00000080,-0.00000776,-0.00001115,0.00000158,0.00 000694,0.00000697,-0.00000171,0.00000556,0.00000240,-0.00000228,-0.000 00200,-0.00000074,0.00000095,-0.00000002,0.00000018,-0.00000032,0.0000 0017,0.00000022,0.00000025,-0.00000019,0.00000099,0.00000012,-0.000063 12,-0.00001180,-0.00004076,-0.00015897,-0.00001493,-0.00009555,-0.0000 0743,-0.00000733,0.00002498,-0.00002610,0.00000259,-0.00001152,-0.0000 0228,-0.00001482,0.00001443,0.00000701,0.00000141,0.00000574,0.0000019 4,0.00000014,-0.00000259,0.00000206,0.00000271,-0.00000044,0.00000617, 0.00000191,-0.00000190,0.00000952,0.00000154,0.00000819,0.00008320,0.0 0002495,0.00007562,0.00024549,0.00000588,0.00000997,0.00004488,-0.0000 0472,0.00000331,-0.00001631,0.00000982,-0.00000267,0.00003281,-0.00000 519,0.00000265,-0.00001303,-0.00000647,0.00000239,0.00002959,-0.000050 44,0.00000600,0.00000572,0.00006013,0.00002239,0.00000913,0.00002965,0 .00000556,-0.00084100,0.00021211,0.00080923,0.00048596,0.00024860,0.00 007981,-0.00005194,-0.00000210,-0.00002385,0.00000137,0.00006219,0.000 01246,-0.00019401,0.00015088,-0.00002076,-0.00003339,-0.00035984,-0.00 000835,0.00000245,-0.00003360,0.00001757,0.00000246,-0.00002867,0.0000 0555,0.00001026,-0.00001368,-0.00000203,-0.00003344,-0.00002655,-0.000 00963,-0.00019577,-0.00032218,0.00010736,-0.00027756,0.00003308,-0.000 00713,-0.00004389,-0.00009804,0.00005066,0.00003155,0.00000628,-0.0000 2259,0.00003896,-0.00005837,-0.00002629,-0.00003635,0.00002082,0.00000 184,-0.00514895,0.00191314,-0.00921522,0.00214137,-0.03503973,-0.02131 694,0.00282652,0.00170289,0.00268736,0.02453530,-0.10843540,-0.1054002 6,-0.00356882,0.00949078,0.01085008,-0.02158131,0.12844446,-0.00001836 ,-0.00000258,0.00000486,-0.00002835,0.00000058,0.00000836,-0.00000793, -0.00000571,-0.00001834,-0.00000769,-0.00000613,-0.00000645,0.00000404 ,0.00000262,0.00000073,-0.00000077,-0.00000116,0.00000208,0.00000083,0 .00000054,-0.00000035,0.00000003,-0.00000024,-0.00000051,0.00000160,-0 .00000252,0.00000090,0.00002428,-0.00000315,-0.00000620,0.00002456,0.0 0000571,-0.00000090,0.00002285,0.00000649,0.00001499,-0.00001150,0.000 00088,-0.00000289,0.00001088,0.00000703,0.00000862,-0.00000321,-0.0000 0365,-0.00000168,-0.00000961,0.00000183,0.00000114,0.00000613,-0.00000 242,-0.00000073,0.00000838,-0.00000264,-0.00000186,-0.00000288,0.00000 444,0.00000043,-0.00000023,-0.00000013,-0.00000026,0.00000085,-0.00000 015,0.00000046,-0.00000048,0.00000054,-0.00000023,-0.00003115,-0.00000 385,-0.00002076,-0.00003101,0.00004100,-0.00001697,-0.00000384,0.00001 071,0.00000298,-0.00001540,0.00000725,-0.00000567,-0.00000386,-0.00000 313,0.00000367,0.00000328,-0.00000077,0.00000279,-0.00000280,0.0000002 5,0.00000003,0.00000074,0.00000034,0.00000143,0.00000333,0.00000054,-0 .00000040,-0.00001657,-0.00000237,-0.00000229,0.00003753,-0.00002542,0 .00003458,-0.00002766,-0.00003544,0.00001046,0.00000385,-0.00001992,0. 00000118,-0.00000178,0.00000548,-0.00000034,0.00001822,-0.00000844,0.0 0000065,-0.00000807,-0.00000078,0.00000019,-0.00006629,0.00001761,-0.0 0002665,0.00007552,-0.00000901,0.00003659,0.00004413,0.00001526,0.0000 1904,0.00070007,-0.00027648,-0.00054977,0.00009927,0.00002002,-0.00003 492,0.00000823,-0.00001280,-0.00003115,0.00002306,0.00000119,-0.000003 15,0.00000986,-0.00004554,0.00002628,0.00004502,0.00018071,-0.00001490 ,-0.00000148,-0.00000214,0.00000375,-0.00000230,-0.00000843,0.00000216 ,0.00000407,-0.00000551,0.00000254,-0.00000218,-0.00000229,0.00000385, -0.00012756,-0.00013022,0.00000488,-0.00007034,0.00002364,0.00001620,- 0.00001117,0.00002689,0.00002261,0.00000472,-0.00000436,-0.00000384,-0 .00001311,-0.00001788,0.00001294,0.00000050,0.00001494,-0.00000438,-0. 00061000,0.00176468,0.00081091,-0.00409526,0.00183983,0.00993216,0.000 12644,0.00067795,0.00008799,0.04551340,-0.11392679,-0.25725552,0.00637 395,-0.01096093,-0.01730689,-0.04787311,0.12239032,0.26833757,-0.00001 198,-0.00000058,0.00000438,-0.00003347,-0.00000414,0.00001633,0.000007 81,-0.00000289,0.00001893,0.00000108,-0.00000479,0.00000171,0.00000131 ,0.00000197,-0.00000289,-0.00000243,-0.00000277,0.00000024,0.00000295, 0.00000270,-0.00000151,0.00000030,0.00000010,0.00000070,0.00000109,0.0 0000071,-0.00000188,0.00001794,0.00000270,-0.00001329,0.00003342,0.000 01649,-0.00002016,-0.00000758,0.00000640,-0.00002822,0.00000526,-0.000 00537,0.00001093,-0.00000097,0.00000332,-0.00000600,-0.00000059,-0.000 00180,0.00000332,-0.00000370,-0.00001259,0.00000234,0.00000432,0.00000 905,-0.00000241,0.00000251,0.00000371,-0.00000266,-0.00000042,-0.00000 343,0.00000127,0.00000028,0.00000022,-0.00000036,-0.00000050,0.0000002 3,-0.00000005,0.00000024,0.00000070,0.00000046,-0.00002634,-0.00000438 ,-0.00001703,-0.00009341,-0.00001246,0.00001673,-0.00000730,-0.0000139 7,0.00001595,-0.00000981,0.00000704,-0.00000009,-0.00001023,-0.0000133 8,0.00002115,0.00000134,0.00000052,0.00000097,0.00000670,-0.00000247,- 0.00000423,0.00000125,0.00000369,-0.00000281,0.00000296,0.00000135,-0. 00000207,0.00002502,0.00001188,0.00000360,0.00005353,-0.00000372,-0.00 000527,0.00015263,0.00002995,-0.00006938,0.00003198,0.00000608,-0.0000 0315,-0.00001266,0.00000534,-0.00000105,0.00001884,-0.00000519,-0.0000 0664,-0.00000812,-0.00000493,0.00000529,-0.00005669,0.00001553,-0.0000 1549,0.00007987,-0.00000644,0.00002276,0.00004137,0.00001360,0.0000108 2,-0.00012355,-0.00002137,0.00024353,0.00012157,0.00012471,0.00003353, -0.00002047,0.00001468,-0.00000263,0.00001677,0.00002485,0.00005289,-0 .00022304,-0.00001610,0.00000185,0.00003174,0.00004272,0.00000305,0.00 000191,-0.00001546,0.00000518,0.00000013,-0.00002311,-0.00000305,0.000 00418,0.00001000,-0.00000954,-0.00001817,-0.00001519,-0.00000700,0.000 00647,-0.00020263,-0.00000934,-0.00003753,-0.00004237,-0.00000460,0.00 000127,-0.00004471,0.00001377,0.00000691,0.00001766,-0.00001294,0.0000 4407,-0.00002893,-0.00005503,-0.00002969,0.00000049,0.00001197,-0.0016 9569,0.00206992,-0.00409457,-0.00662687,-0.01199115,0.00288119,0.00158 639,0.00107589,0.00101705,-0.31562560,0.01122392,0.05189365,-0.0121877 5,0.00148700,0.00385152,-0.00376218,0.00143693,-0.00006373,0.33835078, 0.00000332,-0.00000076,-0.00000090,0.00000029,0.00000312,0.00000385,0. 00001219,0.00000673,0.00003041,0.00000299,0.00000569,0.00000122,-0.000 00046,-0.00000067,-0.00000072,0.00000042,0.00000050,-0.00000300,-0.000 00044,0.00000005,0.00000046,0.00000014,0.00000025,0.00000037,-0.000002 09,0.00000221,-0.00000183,-0.00000303,-0.00000146,-0.00000594,0.000005 35,0.00001146,-0.00002217,-0.00003602,-0.00001062,-0.00002344,0.000017 34,-0.00000281,0.00000519,-0.00000463,-0.00000435,-0.00000702,-0.00000 146,0.00000221,0.00000078,-0.00000084,0.00000189,0.00000278,0.00000010 ,-0.00000102,-0.00000198,0.00000117,-0.00000086,-0.00000175,-0.0000006 5,0.00000034,0.00000127,0.00000048,-0.00000003,-0.00000036,-0.00000013 ,-0.00000004,-0.00000016,0.,0.00000003,0.00000039,-0.00000626,-0.00001 402,-0.00000769,-0.00019087,-0.00009760,0.00007760,0.00001147,-0.00002 124,0.00000855,0.00000090,0.00000593,0.00000333,-0.00001000,-0.0000143 8,0.00002386,-0.00000002,-0.00000032,-0.00000011,0.00001069,-0.0000048 8,-0.00000612,0.00000015,0.00000384,-0.00000402,0.00000192,0.00000226, -0.00000363,0.00006607,0.00002186,0.00001388,0.00007340,0.,-0.00005864 ,0.00024002,0.00011469,-0.00012281,0.00004214,0.00003211,-0.00000157,- 0.00001661,0.00000767,0.,0.00000876,-0.00000399,-0.00000703,-0.0000021 9,-0.00000220,0.00000427,-0.00003843,0.00003856,0.00000379,0.00008142, -0.00002241,-0.00000657,0.00002831,-0.00001059,0.00000587,0.00104532,- 0.00063344,-0.00070112,0.00036825,0.00022786,0.00000869,-0.00000983,0. 00000428,-0.00002860,0.00009902,0.00001381,0.00012408,-0.00054031,-0.0 0014897,0.00003694,0.00006962,0.00021327,-0.00005304,-0.00000173,-0.00 002739,0.00001250,-0.00001525,-0.00006204,-0.00001188,0.00002804,-0.00 001608,-0.00001546,-0.00003584,-0.00003436,-0.00000745,-0.00012336,-0. 00044475,0.00002679,-0.00022177,0.00001606,-0.00001723,-0.00002931,-0. 00004297,0.00003833,0.00002401,0.00000789,-0.00001370,0.00005113,-0.00 004961,-0.00008742,-0.00004490,0.00000210,0.00001380,-0.00621054,0.002 66610,-0.00518038,-0.03898539,-0.01568716,0.01215166,0.00216408,0.0006 8951,0.00218656,0.01982252,-0.05047841,-0.00402062,0.01166766,0.001321 34,-0.00438246,0.01574001,0.00211307,-0.00152945,-0.00527279,0.0602135 2,-0.00002625,-0.00000916,0.00000627,-0.00007298,0.00002389,0.00003807 ,0.00000119,0.00001715,0.00004897,-0.00000867,-0.00000459,0.00000574,0 .00000987,0.00000528,-0.00000484,-0.00000917,-0.00001030,-0.00000363,0 .00000390,0.00000291,-0.00000264,0.00000185,-0.00000113,0.00000150,-0. 00000002,0.00000181,-0.00000336,0.00004020,-0.00002383,-0.00003292,0.0 0005530,-0.00001209,-0.00003374,-0.00000940,-0.00000157,-0.00005916,0. 00001105,-0.00000681,0.00002004,0.00000945,0.00000093,-0.00001455,-0.0 0001057,-0.00000322,0.00000571,-0.00000932,0.00001903,0.00001080,0.000 00330,-0.00001334,-0.00000681,0.00001196,-0.00000929,-0.00000926,-0.00 000324,0.00000915,0.00000499,0.00000161,-0.00000082,-0.00000143,0.0000 0037,-0.00000091,-0.00000051,-0.00000031,-0.00000024,0.00000098,0.0000 3233,0.00001594,0.00000123,0.00004914,0.00008734,0.00008161,-0.0000098 3,0.00001736,0.00002620,0.00000117,0.00003007,0.00000214,-0.00003523,- 0.00000429,0.00002142,0.00000020,-0.00000984,-0.00000283,0.00000789,-0 .00000594,-0.00000413,-0.00000118,0.00000208,-0.00000174,-0.00000025,0 .00000201,-0.00000176,-0.00002683,0.00000717,0.00002110,-0.00000470,-0 .00008385,-0.00006855,-0.00005119,-0.00006479,-0.00004807,-0.00001535, -0.00003963,-0.00001993,0.00000352,0.00000775,0.00000102,0.00001921,-0 .00003006,-0.00002263,-0.00000680,0.00000425,0.00001198,-0.00037300,0. 00025082,-0.00011338,0.00028305,-0.00028305,0.00021617,0.00017098,-0.0 0003976,0.00006066,-0.00026417,0.00012657,0.00010587,0.00002595,-0.000 00190,-0.00003155,0.00000422,-0.00000105,0.00000203,-0.00000532,0.0000 3455,0.00001068,0.00006672,0.00007301,0.00000194,-0.00000814,-0.000035 43,-0.00000166,-0.00000379,-0.00000159,-0.00000130,0.00000009,0.000001 30,-0.00000361,0.00000008,0.00001775,-0.00001409,-0.00001301,-0.000013 58,-0.00000053,-0.00010930,-0.00012365,-0.00010515,-0.00001648,0.00000 710,-0.00000363,-0.00001022,-0.00000706,-0.00000045,0.00000433,-0.0000 0250,-0.00000086,-0.00000742,-0.00001150,-0.00003433,0.00001072,0.0000 0269,0.00002184,0.00347031,0.00095996,0.00280481,0.00146181,0.00258212 ,-0.00092472,-0.00141306,-0.00168771,-0.00047231,0.04963161,-0.0021735 3,-0.06293292,-0.02512450,-0.00010707,0.00754044,0.02805751,-0.0010300 4,-0.00397170,-0.05575178,0.00135208,0.05806306,-0.00004069,-0.0000043 8,0.00001167,-0.00006504,-0.00000547,0.00001773,-0.00000493,-0.0000079 4,-0.00000948,-0.00001112,-0.00001123,-0.00001162,0.00000714,0.0000057 2,-0.00000007,-0.00000136,-0.00000120,0.00000182,0.00000235,0.00000280 ,-0.00000038,0.00000013,-0.00000022,-0.00000063,0.00000417,-0.00000351 ,0.00000028,0.00005450,0.00000025,-0.00001739,0.00006197,0.00003327,-0 .00001124,0.00002192,0.00001223,0.00000213,-0.00001336,-0.00000397,0.0 0000242,0.00001691,0.00001253,0.00001137,-0.00000729,-0.00000469,-0.00 000185,-0.00002899,-0.00001254,0.00000493,0.00002000,0.00000778,-0.000 00297,0.00002245,-0.00000075,-0.00000627,-0.00000825,0.00000329,0.0000 0155,-0.00000086,0.00000017,-0.00000070,0.00000155,0.00000049,0.000001 33,-0.00000092,0.00000223,-0.00000071,-0.00006987,-0.00001685,-0.00005 283,-0.00016178,-0.00001329,-0.00011457,-0.00004038,-0.00005842,0.0000 1597,-0.00004445,0.00001430,-0.00000908,-0.00000495,-0.00002666,0.0000 1649,0.00000765,-0.00000096,0.00000607,0.00000119,0.00000558,-0.000003 17,0.00000329,0.00000410,-0.00000297,0.00000919,0.00000477,-0.00000081 ,0.00001533,0.00000824,0.00000546,0.00009216,0.00004485,0.00010011,0.0 0021571,0.00007979,0.00000660,0.00011751,0.00002774,0.00002239,-0.0000 4194,0.00001135,-0.00000884,0.00005718,-0.00000610,0.00000604,-0.00002 682,-0.00001013,0.00000115,-0.00003492,-0.00005334,-0.00002749,0.00001 849,0.00002513,0.00002632,0.00003674,0.00004346,0.00002559,-0.00014110 ,-0.00003831,-0.00011810,-0.00036236,-0.00257206,-0.00285559,-0.000154 24,0.00018729,0.00037354,-0.00012802,0.00001809,-0.00004645,-0.0000865 6,-0.00011647,0.00007804,0.00006245,-0.00007362,0.00002664,-0.00003593 ,0.00012560,-0.00004373,0.00003763,-0.00000386,0.00002585,0.00000514,- 0.00000635,-0.00000436,0.00004815,0.00009709,0.00028508,-0.00071117,-0 .00008455,0.00063627,-0.03480038,0.00349615,-0.00091094,0.00042053,0.0 0004683,0.00020844,-0.00039186,-0.00022973,-0.00039462,0.00019970,0.00 000402,0.00000521,-0.00010121,-0.00000643,-0.00001654,-0.00003805,-0.0 0025217,-0.00002694,-0.00000931,0.00018859,0.00001298,0.00008819,0.000 14875,0.00007797,-0.00001858,-0.00011896,-0.00001536,-0.00000192,-0.00 000994,-0.00001547,0.00002195,0.00002133,0.00001833,-0.00000030,0.0000 1622,0.00000550,0.47262654,0.00001652,-0.00000404,-0.00000632,0.000019 03,0.00002004,0.00000225,-0.00000275,0.00001001,0.00000641,0.00000076, 0.00001246,0.00001167,0.00000135,-0.00000277,-0.00000100,0.00000011,-0 .00000213,-0.00000210,-0.00000156,-0.00000297,-0.00000038,0.00000096,0 .00000023,0.00000097,-0.00000281,0.00000171,-0.00000035,-0.00002040,-0 .00001806,-0.00000001,-0.00002348,-0.00003319,-0.00000030,-0.00000533, -0.00001211,-0.00000278,0.00000629,0.00000443,0.00000043,-0.00000464,- 0.00001142,-0.00001155,0.00000107,0.00000266,0.00000220,0.00001828,0.0 0004294,0.00000291,-0.00001632,-0.00003245,-0.00000186,-0.00000902,-0. 00001326,-0.00000057,0.00000334,0.00001442,0.00000289,0.00000213,-0.00 000103,-0.00000071,0.00000004,-0.00000162,-0.00000144,-0.00000047,-0.0 0000238,0.00000134,0.00004098,0.00001322,0.00003488,0.00007756,0.00003 166,0.00008493,0.00004834,0.00008163,0.00000508,0.00002127,0.00000587, 0.00000035,-0.00000807,0.00002432,-0.00000590,-0.00000559,0.00000113,- 0.00000330,-0.00000096,-0.00000725,0.00000155,-0.00000345,-0.00000273, 0.00000494,-0.00000529,-0.00000287,-0.00000019,-0.00001745,-0.00000844 ,-0.00000409,-0.00004363,-0.00006939,-0.00008229,-0.00009081,-0.000127 65,-0.00001442,-0.00010408,-0.00007108,-0.00002943,0.00003572,0.000010 14,0.00001101,-0.00002488,-0.00002106,-0.00001399,0.00001666,0.0000141 3,0.00000412,-0.00007326,0.00011717,-0.00000320,0.00007964,-0.00008449 ,0.00000366,0.00002433,-0.00004765,-0.00000682,0.00007947,0.00016062,0 .00051419,0.00274944,0.00001549,0.00099422,0.00044080,0.00021555,-0.00 011681,0.00015803,-0.00004532,0.00005646,-0.00001070,0.00015263,-0.000 13690,-0.00001802,0.00015791,-0.00013578,0.00002274,-0.00016074,-0.000 04084,-0.00001015,-0.00002759,-0.00000201,-0.00000973,0.00001398,-0.00 000539,-0.00020502,0.00014788,0.00022142,-0.00056227,-0.00082262,-0.00 017195,0.00714774,0.00187320,-0.00444463,-0.00042367,-0.00033826,-0.00 002740,0.00073736,0.00056445,0.00035813,-0.00016665,-0.00008830,-0.000 01351,0.00008454,0.00003677,0.00002238,-0.00021392,0.00041859,-0.00013 545,0.00021353,-0.00030921,0.00000596,0.00005042,-0.00017788,0.0000083 8,-0.00002372,0.00009251,0.00005488,-0.00001004,0.00001959,0.00004207, -0.00005426,-0.00003585,-0.00003996,0.00002254,-0.00002538,-0.00001167 ,0.02239127,0.48793653,0.00002173,-0.00000017,-0.00000685,0.00003429,0 .00001201,-0.00000588,-0.00000059,0.00000793,0.00000523,0.00000399,0.0 0000889,0.00000969,-0.00000231,-0.00000304,-0.00000039,0.00000041,-0.0 0000061,-0.00000166,-0.00000177,-0.00000221,-0.00000009,0.00000036,-0. 00000006,0.00000073,-0.00000328,0.00000187,-0.00000016,-0.00002870,-0. 00000815,0.00000634,-0.00003582,-0.00002843,0.00000325,-0.00000874,-0. 00001017,-0.00000077,0.00000713,0.00000361,-0.00000112,-0.00000708,-0. 00000908,-0.00000934,0.00000242,0.00000256,0.00000186,0.00001591,0.000 02087,0.00000032,-0.00001306,-0.00001430,-0.00000013,-0.00001061,-0.00 000482,0.00000127,0.00000400,0.00000335,0.00000096,0.00000107,-0.00000 030,-0.00000016,-0.00000078,-0.00000080,-0.00000094,0.00000038,-0.0000 0181,0.00000089,0.00005663,0.00001466,0.00004619,0.00014706,0.00002711 ,0.00010785,0.00004102,0.00006475,-0.00001058,0.00003101,-0.00000640,0 .00000895,-0.00000378,0.00002170,-0.00000976,-0.00000769,0.00000073,-0 .00000573,-0.00000239,-0.00000605,0.00000212,-0.00000208,-0.00000288,0 .00000288,-0.00000750,-0.00000375,0.00000047,-0.00002105,-0.00000871,- 0.00000603,-0.00007603,-0.00005753,-0.00009709,-0.00018894,-0.00010652 ,-0.00000726,-0.00011882,-0.00003713,-0.00001988,0.00004441,-0.0000120 7,0.00001016,-0.00003876,-0.00000307,-0.00001022,0.00001832,0.00001001 ,0.00000135,-0.00002660,0.00008168,0.00000868,0.00003511,-0.00005369,- 0.00000782,-0.00000173,-0.00004170,-0.00001411,0.00023670,0.00014736,0 .00083572,0.00102742,0.00059156,-0.00484858,-0.00104731,0.00001125,0.0 0108868,0.00020203,0.00032953,-0.00028502,0.00012861,0.00009183,-0.000 10276,0.00002840,0.00009023,-0.00012203,-0.00006481,0.00006713,-0.0001 0436,-0.00021707,0.00000373,-0.00002330,-0.00002402,0.00002000,-0.0000 0388,-0.00003323,0.00013442,0.00029497,-0.00189166,-0.00176898,0.00032 804,-0.03215716,0.00077356,0.00770213,0.00015562,-0.00022774,-0.000355 85,-0.00007332,0.00024258,0.00028707,-0.00013539,-0.00002101,0.0000025 0,0.00010344,0.00000961,0.00000369,-0.00014143,0.00056296,-0.00029082, 0.00019639,-0.00034940,0.00015882,0.00000460,-0.00023927,0.00004683,-0 .00003064,0.00007850,-0.00000330,-0.00002268,-0.00002745,0.00003007,-0 .00003073,-0.00002854,-0.00001656,0.00001592,-0.00002150,-0.00000230,0 .09777451,0.04529423,0.54466850,-0.00011487,-0.00002643,0.00002926,-0. 00020760,0.00002962,0.00007789,-0.00002426,-0.00000646,-0.00001622,-0. 00004083,-0.00001413,-0.00001598,0.00003061,0.00001554,-0.00000314,-0. 00000592,-0.00001088,0.00000196,0.00000569,0.00000400,-0.00000287,0.00 000268,-0.00000060,0.00000013,0.00000867,-0.00000915,-0.00000047,0.000 15886,-0.00004420,-0.00006955,0.00018555,0.00004480,-0.00005157,0.0000 6905,0.00001789,-0.00000418,-0.00003334,-0.00000450,0.00001288,0.00005 363,0.00002148,0.00001447,-0.00002577,-0.00001257,-0.00000132,-0.00006 315,0.00005475,0.00002595,0.00003460,-0.00004685,-0.00001644,0.0000617 3,-0.00003380,-0.00002523,-0.00002222,0.00004503,0.00001277,0.00000226 ,-0.00000186,-0.00000435,0.00000552,-0.00000234,0.00000138,-0.00000391 ,0.00000244,0.00000104,-0.00016968,-0.00003189,-0.00011522,-0.00044880 ,0.00002971,-0.00020612,-0.00000867,0.00002409,0.00008578,-0.00011348, 0.00006372,-0.00003409,-0.00004697,-0.00003887,0.00005473,0.00001365,- 0.00000014,0.00001429,0.00000447,-0.00000091,-0.00000933,0.00000425,0. 00000956,0.00000160,0.00002182,0.00000920,-0.00000525,0.00001217,0.000 00916,0.00000856,0.00026210,-0.00001685,0.00015924,0.00064820,-0.00007 937,-0.00004137,0.00013047,-0.00009856,-0.00000782,-0.00005554,0.00006 427,-0.00000081,0.00015439,-0.00007976,-0.00001822,-0.00005875,-0.0000 0302,0.00001759,-0.00035884,0.00010533,-0.00012360,0.00031119,-0.00013 118,0.00011950,0.00022507,0.00005084,0.00008749,-0.00040070,-0.0000556 0,0.00015036,-0.00071523,0.00099756,-0.00017079,-0.00016434,0.00038809 ,0.00032883,-0.00006322,0.00017488,0.00006525,-0.00038637,0.00014447,0 .00002279,-0.00013161,0.00019127,-0.00017706,0.00002829,-0.00017875,-0 .00008806,0.00002594,-0.00007626,0.00002138,0.00000505,-0.00002433,-0. 00002442,0.00021408,-0.00011152,-0.00022286,0.00041823,-0.00078286,0.0 0004823,-0.00141030,-0.00183259,-0.00081294,0.00016432,-0.00080117,-0. 00022238,0.00011611,0.00109597,0.00010383,0.00018246,-0.00023622,-0.00 013935,-0.00011116,0.00009131,0.00000820,-0.00076616,0.00001290,-0.000 50567,0.00055338,0.00000245,0.00015969,0.00055416,0.00014020,0.0003561 1,-0.00017904,-0.00030426,0.00007125,-0.00005870,-0.00002935,0.0000381 4,-0.00003694,-0.00000720,-0.00001406,0.00006763,0.00000426,0.00000051 ,0.01595602,0.00162489,0.00635097,0.50110702,0.00004744,-0.00000518,-0 .00001709,0.00007305,0.00004037,-0.00001193,-0.00001003,0.00002358,0.0 0000352,0.00000328,0.00002584,0.00002256,-0.00000049,-0.00000716,0.000 00016,0.00000092,-0.00000243,-0.00000486,-0.00000506,-0.00000731,0.000 00024,0.00000135,0.00000003,0.00000138,-0.00000708,0.00000379,0.000000 54,-0.00006203,-0.00003351,0.00001365,-0.00008155,-0.00008229,0.000017 63,-0.00000922,-0.00002915,0.00000913,0.00001270,0.00001123,-0.0000060 3,-0.00001134,-0.00002472,-0.00001975,0.00000364,0.00000667,0.00000282 ,0.00004014,0.00008193,0.00000169,-0.00003511,-0.00006038,0.00000012,- 0.00002250,-0.00002378,0.00000275,0.00000786,0.00002365,0.00000283,0.0 0000320,-0.00000195,-0.00000052,0.00000008,-0.00000273,-0.00000255,-0. 00000058,-0.00000497,0.00000162,0.00011529,0.00003646,0.00008607,0.000 25823,0.00008834,0.00020234,0.00009594,0.00016432,-0.00001332,0.000062 99,0.00000232,0.00000285,-0.00000557,0.00005997,-0.00002960,-0.0000110 7,-0.00000039,-0.00000802,-0.00000681,-0.00001427,0.00000657,-0.000008 18,-0.00000946,0.00001142,-0.00001405,-0.00000733,0.00000141,-0.000048 60,-0.00002220,-0.00000918,-0.00013811,-0.00015021,-0.00017477,-0.0004 0868,-0.00025891,0.00002744,-0.00024702,-0.00012748,-0.00005135,0.0000 9028,0.00000256,0.00001946,-0.00007712,-0.00002876,-0.00001966,0.00004 250,0.00003034,0.00000236,-0.00011586,0.00024983,-0.00000012,0.0001365 6,-0.00017445,0.00001192,0.00002424,-0.00011283,-0.00001847,0.00015261 ,-0.00000812,0.00058444,0.00360580,0.00155710,-0.00059906,0.00002455,- 0.00018172,-0.00025522,0.00040623,0.00016373,-0.00005813,0.00018319,0. 00025040,-0.00017136,0.00011740,0.00025610,-0.00014888,-0.00000290,-0. 00012423,0.00004313,-0.00011800,-0.00004236,-0.00002104,0.00001597,0.0 0001516,0.00001024,-0.00027290,-0.00000602,0.00003003,-0.00120031,-0.0 0209098,-0.00003408,-0.00436063,-0.00072655,0.00084183,-0.00068970,-0. 00000583,0.00020138,0.00086485,-0.00036456,0.00015597,-0.00043475,-0.0 0012101,0.00006802,0.00020345,0.00006518,0.00003155,-0.00045940,0.0014 6373,-0.00079291,0.00055182,-0.00091050,0.00045005,0.00014842,-0.00052 503,0.00021539,-0.00006623,0.00021949,0.00004029,-0.00004896,-0.000051 75,0.00008339,-0.00009997,-0.00006844,-0.00005715,0.00004608,-0.000059 85,-0.00002053,-0.00647137,-0.03518686,-0.02337445,-0.12834975,0.56553 361,0.00005196,0.00000318,-0.00001433,0.00007627,0.00001310,-0.0000096 4,0.00001494,0.00001156,0.00003259,0.00001842,0.00002031,0.00002765,-0 .00000926,-0.00000780,-0.00000384,0.00000226,-0.00000031,-0.00000247,- 0.00000228,-0.00000276,-0.00000131,0.00000060,0.00000063,0.00000250,-0 .00000700,0.00000609,-0.00000221,-0.00006822,-0.00000457,0.00001118,-0 .00007247,-0.00003840,-0.00000868,-0.00004299,-0.00001672,-0.00002596, 0.00002358,0.00000361,0.00000477,-0.00002704,-0.00002143,-0.00003110,0 .00000963,0.00000698,0.00000853,0.00003812,0.00002464,0.00000074,-0.00 002760,-0.00001622,-0.00000165,-0.00002820,-0.00000219,0.00000257,0.00 001067,-0.00000087,0.00000277,0.00000255,0.00000002,-0.00000052,-0.000 00302,-0.00000118,-0.00000224,0.00000140,-0.00000330,0.00000268,0.0001 2595,0.00002441,0.00011387,0.00029751,0.00001239,0.00025129,0.00005144 ,0.00006777,-0.00003033,0.00006221,-0.00001340,0.00003528,-0.00000805, 0.00003026,-0.00000627,-0.00002144,0.00000720,-0.00001527,0.00000245,- 0.00000734,0.00000143,-0.00000253,-0.00000110,-0.00000053,-0.00001701, -0.00000590,0.00000091,-0.00001308,-0.00000913,-0.00001304,-0.00016942 ,-0.00006380,-0.00023237,-0.00035261,-0.00006194,-0.00006698,-0.000160 57,-0.00002566,-0.00003762,0.00005422,-0.00001897,0.00001931,-0.000080 76,0.00000619,-0.00002726,0.00003633,0.00001457,0.00000559,0.00006896, 0.00007251,0.00007059,-0.00005704,-0.00003005,-0.00010320,-0.00006758, -0.00007401,-0.00006702,0.00048907,0.00019374,0.00107384,0.00152508,-0 .00026062,-0.00122618,-0.00033249,-0.00006379,0.00088654,0.00008603,0. 00003706,-0.00010305,0.00020089,0.00006175,-0.00008358,-0.00009651,-0. 00006447,0.00002598,0.00000896,-0.00006783,-0.00015300,-0.00014011,0.0 0005134,-0.00004277,-0.00007046,0.00003878,-0.00000955,0.00025191,-0.0 0011890,-0.00014910,-0.00137538,-0.00016554,-0.00062371,-0.00220904,0. 00009164,-0.00249485,0.00012804,-0.00029114,-0.00102326,-0.00012941,0. 00081596,0.00082663,-0.00012732,0.00004100,-0.00010147,0.00013585,-0.0 0002072,0.00001844,0.00081794,-0.00007104,0.00081557,-0.00074427,-0.00 008200,-0.00023211,-0.00048158,-0.00030867,-0.00058166,0.00012023,0.00 051682,-0.00000609,0.00001558,0.00002822,0.00001047,-0.00002271,-0.000 04196,-0.00002989,-0.00003901,-0.00007029,-0.00000817,0.00121001,-0.02 000565,-0.02158553,0.01144025,-0.08775574,0.52966104,-0.00009003,-0.00 001871,0.00002419,-0.00017296,0.00001643,0.00006885,-0.00000988,-0.000 00772,0.00000391,-0.00002745,-0.00001384,-0.00000950,0.00002209,0.0000 1256,-0.00000469,-0.00000560,-0.00000960,0.00000223,0.00000623,0.00000 514,-0.00000319,0.00000214,-0.00000040,0.00000077,0.00000715,-0.000005 77,-0.00000198,0.00012587,-0.00002827,-0.00005965,0.00015722,0.0000447 2,-0.00005222,0.00004227,0.00001897,-0.00002448,-0.00002082,-0.0000070 7,0.00001782,0.00003680,0.00001801,0.00000522,-0.00001878,-0.00001030, 0.00000174,-0.00004715,0.00002600,0.00002026,0.00002759,-0.00002317,-0 .00001363,0.00004483,-0.00001965,-0.00002009,-0.00001551,0.00002703,0. 00001007,0.00000190,-0.00000114,-0.00000329,0.00000326,-0.00000152,0.0 0000078,-0.00000228,0.00000217,0.00000115,-0.00014447,-0.00002741,-0.0 0009991,-0.00040176,0.00000730,-0.00017937,-0.00000025,0.00002409,0.00 008549,-0.00008692,0.00004704,-0.00003133,-0.00004282,-0.00003757,0.00 005422,0.00001350,-0.00000081,0.00001214,0.00000816,-0.00000263,-0.000 00945,0.00000406,0.00000871,0.00000023,0.00001802,0.00000733,-0.000005 73,0.00001261,0.00001218,0.00001157,0.00022835,-0.00002067,0.00012668, 0.00067524,-0.00010181,-0.00006880,0.00009889,-0.00007603,-0.00001356, -0.00004401,0.00004653,-0.00000280,0.00012500,-0.00006169,-0.00001652, -0.00004767,-0.00000610,0.00001702,-0.00031877,0.00009637,-0.00010623, 0.00028967,-0.00011516,0.00010717,0.00020044,0.00004597,0.00007436,-0. 00050892,0.00025221,0.00046982,-0.00031908,0.00153112,0.00075481,-0.00 006333,0.00017500,-0.00001691,0.00004491,0.00017476,0.00017238,-0.0004 7871,0.00019696,-0.00022781,-0.00010198,0.00050778,-0.00054972,-0.0000 0133,-0.00008232,-0.00000474,0.00001276,-0.00009377,0.00000146,-0.0000 0259,0.00001142,-0.00002986,-0.00006538,-0.00015456,-0.00017685,0.0003 0951,-0.00099892,-0.00091986,-0.00025792,-0.00211345,0.00026365,-0.000 06187,-0.00041820,0.00015195,0.00031168,0.00020388,-0.00020212,0.00009 142,-0.00018058,-0.00015282,-0.00007857,0.00007076,0.00003419,-0.00140 487,0.00004625,-0.00042186,0.00113605,0.00019966,-0.00034344,0.0005656 2,0.00020299,0.00032250,-0.00016615,-0.00082937,0.00042255,0.00001153, 0.00006645,-0.00005959,-0.00004542,-0.00000776,-0.00001267,0.00008191, 0.00012244,-0.00004345,-0.00173248,0.00020761,0.00036365,-0.11199085,- 0.01089825,0.02404606,0.57711091,0.00009035,0.00001036,-0.00002684,0.0 0016264,0.00001270,-0.00005670,0.00000025,0.00002069,0.00000053,0.0000 2009,0.00002390,0.00001704,-0.00001559,-0.00001251,0.00000404,0.000003 86,0.00000532,-0.00000548,-0.00000751,-0.00000781,0.00000289,-0.000000 77,0.00000009,0.,-0.00000908,0.00000603,0.00000173,-0.00012353,0.00000 034,0.00004982,-0.00015716,-0.00007917,0.00004817,-0.00003527,-0.00003 203,0.00002140,0.00002410,0.00001129,-0.00001457,-0.00003100,-0.000026 26,-0.00001249,0.00001431,0.00001125,-0.00000095,0.00005344,0.00002575 ,-0.00001304,-0.00003805,-0.00001498,0.00000970,-0.00004269,0.00000105 ,0.00001562,0.00001462,-0.00000779,-0.00000586,0.00000038,-0.00000029, 0.00000215,-0.00000219,-0.00000038,-0.00000191,0.00000145,-0.00000429, -0.00000007,0.00016817,0.00004031,0.00011526,0.00044275,0.00005166,0.0 0024155,0.00004589,0.00006296,-0.00006608,0.00009931,-0.00003216,0.000 02520,0.00002751,0.00005934,-0.00005667,-0.00001540,-0.00000204,-0.000 01354,-0.00000666,-0.00000505,0.00000993,-0.00000776,-0.00001155,0.000 00460,-0.00002045,-0.00000916,0.00000481,-0.00003682,-0.00001890,-0.00 000996,-0.00024472,-0.00007369,-0.00019071,-0.00068421,-0.00007137,0.0 0004603,-0.00019873,-0.00000468,-0.00001866,0.00007589,-0.00003754,0.0 0001005,-0.00013190,0.00003008,0.00000121,0.00005724,0.00002085,-0.000 01068,0.00013601,0.00008775,0.00006204,-0.00010818,-0.00003391,-0.0000 5145,-0.00011691,-0.00009776,-0.00005324,0.00049167,0.00016412,0.00043 948,0.00204783,-0.00050893,-0.00057463,-0.00000355,-0.00026661,0.00009 238,0.00016307,-0.00004948,-0.00013824,0.00035205,-0.00003407,-0.00009 723,0.00004761,-0.00020208,0.00010669,-0.00001926,0.00006206,0.0000004 1,-0.00009305,0.00005136,-0.00002372,-0.00002892,0.00004325,0.00001213 ,-0.00025633,0.00006800,0.00019222,-0.00102039,0.00000385,-0.00030484, -0.00219843,0.00267679,-0.00077566,-0.00021125,0.00034020,-0.00016105, 0.00000951,-0.00036931,0.00030050,-0.00026134,0.00012073,0.00008830,0. 00016614,-0.00003509,-0.00000117,0.00069659,0.00090724,-0.00018016,-0. 00045679,-0.00103153,0.00048183,-0.00035490,-0.00052805,-0.00010240,0. 00001849,0.00109351,-0.00035958,-0.00011120,-0.00004521,0.00025398,-0. 00014365,-0.00010142,-0.00013717,0.00000266,-0.00023521,0.00002697,-0. 00153266,-0.00002598,0.00076449,-0.02976441,-0.08892904,0.02858015,0.0 0651540,0.47927058,-0.00006610,-0.00001475,0.00001729,-0.00012517,0.00 001635,0.00005023,-0.00001100,-0.00000431,-0.00000229,-0.00002214,-0.0 0000964,-0.00000700,0.00001712,0.00000928,-0.00000302,-0.00000427,-0.0 0000736,0.00000148,0.00000409,0.00000319,-0.00000229,0.00000165,-0.000 00048,0.00000054,0.00000488,-0.00000469,-0.00000105,0.00009220,-0.0000 2471,-0.00004335,0.00011198,0.00002595,-0.00003611,0.00003652,0.000012 39,-0.00001197,-0.00001728,-0.00000382,0.00001112,0.00002929,0.0000129 6,0.00000487,-0.00001461,-0.00000790,0.00000079,-0.00003407,0.00002653 ,0.00001539,0.00001887,-0.00002256,-0.00001019,0.00003337,-0.00001711, -0.00001504,-0.00001152,0.00002274,0.00000772,0.00000157,-0.00000096,- 0.00000254,0.00000255,-0.00000142,0.00000054,-0.00000173,0.00000129,0. 00000098,-0.00009950,-0.00001719,-0.00006778,-0.00026899,0.00002357,-0 .00011042,0.00001115,0.00004071,0.00005887,-0.00006109,0.00003408,-0.0 0002205,-0.00003258,-0.00002188,0.00003676,0.00000887,-0.00000083,0.00 000835,0.00000348,-0.00000354,-0.00000602,0.00000274,0.00000552,0.0000 0166,0.00001222,0.00000436,-0.00000408,-0.00000102,0.00000499,0.000006 09,0.00015904,-0.00003201,0.00008190,0.00040848,-0.00011784,-0.0000320 9,0.00003706,-0.00007392,-0.00001487,-0.00001937,0.00003257,0.00000151 ,0.00008677,-0.00004849,-0.00001424,-0.00003250,-0.00000177,0.00001250 ,-0.00025379,0.00009318,-0.00008341,0.00023430,-0.00010070,0.00009027, 0.00015577,0.00002731,0.00005715,-0.00043097,0.00015422,0.00027441,0.0 0196592,0.00144516,-0.00024975,-0.00026333,-0.00001603,0.00024649,0.00 009431,0.00021071,0.00001490,-0.00031271,0.00017936,-0.00012869,-0.000 05037,0.00032380,-0.00031963,-0.00000116,-0.00009926,-0.00000565,-0.00 006037,-0.00006857,-0.00000352,0.00000534,-0.00000031,-0.00002017,-0.0 0000802,-0.00010066,-0.00016434,-0.00002089,-0.00182203,-0.00031144,-0 .00265889,-0.00053450,-0.00162236,-0.00008184,-0.00027263,-0.00015667, 0.00010547,0.00020440,0.00014538,0.00001425,-0.00016196,-0.00010302,-0 .00002664,0.00006569,0.00001591,-0.00122814,0.00046863,-0.00091292,0.0 0131930,0.00000129,-0.00004467,0.00054268,0.00009388,0.00047923,-0.000 12735,-0.00078450,0.00026820,0.00000419,0.00002311,-0.00004860,-0.0000 1398,0.00001887,0.00001865,0.00007487,0.00012720,-0.00002166,-0.004160 21,0.00324035,0.00328235,0.03114151,0.01650596,-0.10466339,0.04518228, -0.00794913,0.50538254,-0.00005515,-0.00001498,0.00001164,-0.00008087, 0.00002485,0.00002135,-0.00003486,0.00000173,-0.00004830,-0.00003059,- 0.00000841,-0.00001749,0.00001790,0.00000773,0.00000371,-0.00000294,-0 .00000407,0.00000040,-0.00000027,-0.00000137,0.00000050,0.00000113,-0. 00000119,-0.00000162,0.00000423,-0.00000749,0.00000339,0.00007343,-0.0 0003226,-0.00001972,0.00006436,-0.00000875,0.00000883,0.00006839,0.000 00270,0.00004546,-0.00003134,0.00000470,-0.00001052,0.00003911,0.00001 263,0.00002470,-0.00001574,-0.00000728,-0.00000746,-0.00003237,0.00004 870,0.00000854,0.00001503,-0.00003960,-0.00000332,0.00003305,-0.000024 77,-0.00000873,-0.00001227,0.00003127,0.00000325,-0.00000001,-0.000001 63,-0.00000135,0.00000454,-0.00000152,0.00000128,-0.00000277,0.0000005 8,-0.00000109,-0.00008432,-0.00000582,-0.00007347,-0.00019815,0.000071 47,-0.00012615,0.00003484,0.00009256,0.00002931,-0.00004963,0.00002510 ,-0.00003554,-0.00000954,0.00000660,-0.00000208,0.00001360,-0.00000534 ,0.00001212,-0.00001430,-0.00000590,0.00000231,-0.00000040,-0.00000327 ,0.00001112,0.00001131,0.00000104,-0.00000104,-0.00003176,-0.00001287, -0.00000184,0.00013770,-0.00004738,0.00014152,0.00002793,-0.00020007,0 .00011275,-0.00005080,-0.00011150,0.00000191,0.00002799,0.00002689,0.0 0000385,0.00006195,-0.00004635,0.00000569,-0.00002161,0.00000710,-0.00 000013,-0.00021896,0.00010740,-0.00009443,0.00020774,-0.00010519,0.000 13651,0.00013143,0.00001348,0.00007043,-0.00081644,-0.00120750,-0.0015 2300,0.01015620,0.00698800,-0.00478464,-0.00158046,-0.00055210,-0.0000 2975,0.00022833,0.00067004,-0.00070809,0.00016198,0.00031470,0.0005027 2,0.00020177,0.00006943,0.00035211,0.00003573,-0.00024179,0.00020233,- 0.00028976,-0.00006965,0.00004442,0.00016302,-0.00014915,0.00003311,-0 .00047067,0.00035394,0.00037935,0.00093207,-0.00528736,0.00339889,-0.0 1375754,0.03444713,-0.01636297,-0.00084033,0.00013362,0.00023727,0.000 25719,-0.00045027,0.00089896,-0.00015903,-0.00029741,0.00020569,0.0000 3347,0.00012133,-0.00003828,-0.00088615,0.00130106,-0.00216394,0.00076 829,-0.00064319,0.00137115,0.00084586,-0.00003280,0.00112364,-0.000277 16,-0.00047491,-0.00030197,-0.00016114,-0.00031892,0.00003135,0.000086 70,0.00007069,0.00010663,0.00007321,0.00003717,0.00006312,-0.00789837, -0.03444129,0.00956333,-0.00367752,0.01282764,0.02182645,-0.07886942,0 .00161647,-0.00475487,0.59745261,-0.00000842,-0.00000738,-0.00000007,- 0.00001562,0.00002169,0.00000845,-0.00001460,0.00000717,-0.00001352,-0 .00001059,0.00000394,0.00000015,0.00000701,0.00000112,0.00000099,-0.00 000130,-0.00000290,-0.00000112,-0.00000111,-0.00000236,0.00000004,0.00 000081,-0.00000041,-0.00000007,-0.00000051,-0.00000158,0.00000102,0.00 001223,-0.00002265,-0.00000639,0.00000665,-0.00002584,0.00000325,0.000 02138,-0.00000673,0.00001504,-0.00000685,0.00000455,-0.00000376,0.0000 1147,-0.00000200,0.00000250,-0.00000517,-0.00000126,-0.00000158,0.0000 0009,0.00004218,0.00000425,-0.00000496,-0.00003245,-0.00000188,0.00000 576,-0.00001625,-0.00000293,-0.00000207,0.00001862,0.00000238,0.000001 18,-0.00000120,-0.00000077,0.00000158,-0.00000149,-0.00000038,-0.00000 110,-0.00000130,0.00000034,0.00000009,0.00000763,-0.00000071,0.0000003 3,0.00005431,0.00001802,0.00004560,0.00009017,0.00001234,-0.00000072,0 .00001095,-0.00001170,-0.00000989,0.00001881,-0.00000558,0.00000079,-0 .00000182,0.00000155,-0.00000553,-0.00000705,0.00000194,-0.00000241,-0 .00000319,0.00000709,0.00000008,-0.00000180,-0.00000053,-0.00002737,-0 .00001057,-0.00000282,0.00001086,-0.00007215,-0.00001213,-0.00005283,- 0.00017280,0.00003497,-0.00009811,-0.00008546,-0.00002133,0.00003542,0 .00001173,0.00000832,0.00000289,-0.00002871,-0.00000710,0.00000396,0.0 0001160,0.00000238,-0.00014557,0.00012834,-0.00004219,0.00014694,-0.00 010364,0.00005998,0.00007208,-0.00002779,0.00002480,-0.00021191,-0.000 21524,0.00028400,0.00429077,0.00079281,-0.00046546,-0.00016992,-0.0003 4444,0.00010922,0.00021874,0.00021172,-0.00013317,0.00003138,0.0002001 6,-0.00005940,0.00005704,0.00015700,-0.00004676,-0.00003612,-0.0000809 0,0.00000911,-0.00011815,-0.00004343,-0.00000867,0.00001953,-0.0000107 5,0.00000294,-0.00010766,-0.00014249,-0.00001769,0.00010258,-0.0026848 1,0.00102595,0.00396092,-0.00813140,0.00946274,-0.00037720,-0.00004647 ,-0.00026143,0.00027581,0.00002876,0.00035576,-0.00021178,-0.00012549, 0.00003098,0.00008376,0.00006430,-0.00000146,-0.00072197,0.00106780,-0 .00118327,0.00077072,-0.00046920,0.00061856,0.00040420,-0.00021031,0.0 0051447,-0.00013545,-0.00029502,0.00003475,-0.00001357,-0.00002363,0.0 0004543,-0.00001517,0.00000799,0.00000666,0.00005538,0.00002095,0.0000 0327,-0.01506583,0.00009975,0.00546244,0.00885713,0.01599278,0.0085868 2,-0.00810689,-0.09559794,-0.02793488,-0.01906714,0.48639848,0.0000433 5,0.00000990,-0.00000968,0.00006504,-0.00001231,-0.00001485,0.00002363 ,0.00000193,0.00003652,0.00002206,0.00000784,0.00001648,-0.00001317,-0 .00000584,-0.00000312,0.00000186,0.00000219,-0.00000085,-0.00000032,0. 00000070,-0.00000069,-0.00000054,0.00000053,0.00000156,-0.00000422,0.0 0000580,-0.00000250,-0.00005773,0.00001922,0.00001404,-0.00005483,-0.0 0000392,-0.00000764,-0.00004930,-0.00000489,-0.00003389,0.00002370,-0. 00000248,0.00000784,-0.00002838,-0.00001118,-0.00002150,0.00001079,0.0 0000551,0.00000659,0.00002485,-0.00002969,-0.00000469,-0.00001306,0.00 002568,0.00000179,-0.00002466,0.00001637,0.00000536,0.00000948,-0.0000 2228,-0.00000158,0.00000017,0.00000113,0.00000078,-0.00000366,0.000000 93,-0.00000109,0.00000226,-0.00000091,0.00000097,0.00008176,0.00001044 ,0.00007014,0.00019269,-0.00004560,0.00013402,0.00000299,-0.00002425,- 0.00002162,0.00004797,-0.00002265,0.00002711,0.00000229,0.00000363,-0. 00000019,-0.00001258,0.00000410,-0.00001077,0.00000748,-0.00000061,-0. 00000087,0.00000007,0.00000100,-0.00000589,-0.00001100,-0.00000269,0.0 0000062,0.00001008,0.00000459,-0.00000290,-0.00012088,0.00000649,-0.00 013818,-0.00010545,0.00006459,-0.00008352,-0.00004023,0.00006022,-0.00 000526,0.00001446,-0.00003214,0.00000248,-0.00005818,0.00003159,-0.000 00823,0.00002115,-0.00000180,0.00000101,0.00013144,-0.00003692,0.00006 706,-0.00012173,0.00004606,-0.00009541,-0.00008635,-0.00002601,-0.0000 5403,0.00019774,0.00086253,0.00083465,-0.00097240,0.00008313,0.0001357 7,-0.00049886,0.00000953,0.00038670,-0.00004563,-0.00004228,-0.0001079 2,-0.00001703,-0.00007845,-0.00028965,-0.00020772,0.00004718,-0.000319 45,0.00002288,0.00011659,-0.00005761,-0.00009196,0.00005203,-0.0000191 9,-0.00009019,0.00008077,-0.00001626,-0.00042930,-0.00005389,-0.000121 27,-0.00064026,0.00193963,-0.00261704,-0.00555815,0.02915999,-0.010682 73,-0.00001545,0.00000087,-0.00032181,-0.00012613,0.00011343,0.0004534 4,0.00006606,0.00016582,-0.00006638,0.00003666,-0.00007405,0.00002323, 0.00042224,-0.00082644,0.00130894,-0.00067860,0.00010741,-0.00123073,- 0.00059004,-0.00001138,-0.00077026,0.00015188,0.00042772,0.00012749,0. 00008238,0.00019740,0.00002674,-0.00009134,-0.00007985,-0.00008850,-0. 00002920,-0.00005068,-0.00003224,0.00972299,0.01491627,-0.00412443,0.0 1101127,-0.00017849,-0.01632609,-0.01091375,-0.05068176,-0.14338139,0. 06156610,-0.02749494,0.51432312,-0.00018757,-0.00003133,0.00005267,-0. 00034377,0.00000265,0.00012304,-0.00001078,-0.00002981,-0.00000121,-0. 00004911,-0.00003226,-0.00002824,0.00004087,0.00002484,-0.00000852,-0. 00000746,-0.00001273,0.00000611,0.00001318,0.00001191,-0.00000509,0.00 000314,0.00000053,0.00000069,0.00001874,-0.00001297,-0.00000330,0.0002 5875,-0.00003031,-0.00011067,0.00032486,0.00013922,-0.00009235,0.00007 897,0.00004937,-0.00004080,-0.00004699,-0.00001840,0.00003257,0.000067 90,0.00004149,0.00002035,-0.00003229,-0.00001923,0.00000051,-0.0001057 7,0.00001528,0.00003638,0.00006845,-0.00002246,-0.00002556,0.00009378, -0.00002791,-0.00003842,-0.00003415,0.00004570,0.00001867,0.00000245,- 0.00000110,-0.00000622,0.00000693,-0.00000153,0.00000259,-0.00000513,0 .00000696,0.00000157,-0.00034871,-0.00007994,-0.00024893,-0.00097944,- 0.00006780,-0.00052109,-0.00012119,-0.00015201,0.00015314,-0.00021772, 0.00009757,-0.00005667,-0.00005211,-0.00011176,0.00011005,0.00003490,0 .00000153,0.00003091,0.00001935,0.00001483,-0.00002053,0.00001189,0.00 002260,-0.00000920,0.00004442,0.00002160,-0.00000874,0.00009517,0.0000 4039,0.00002873,0.00052751,0.00015170,0.00041830,0.00142012,0.00026610 ,-0.00010474,0.00050638,-0.00001833,0.00003958,-0.00018572,0.00011413, -0.00002401,0.00028968,-0.00009155,-0.00001009,-0.00011740,-0.00003013 ,0.00002668,-0.00029637,-0.00012182,-0.00013538,0.00022110,0.00001657, 0.00011435,0.00024296,0.00016804,0.00011241,-0.00147657,-0.00022439,-0 .00254118,-0.04401420,0.01122722,-0.02066029,-0.00183372,0.00132287,0. 00153679,-0.00051630,0.00063456,0.00009164,-0.00063735,-0.00022553,0.0 0053485,-0.00015230,-0.00015161,0.00004273,-0.00006912,0.00019833,-0.0 0031667,0.00027544,-0.00014274,0.00013754,0.00010459,-0.00011850,-0.00 001918,0.00359706,-0.00168979,-0.00248089,0.00609665,0.00410233,0.0009 1683,-0.10930412,0.02324755,-0.02413973,0.00246975,-0.00247717,0.00218 390,0.00041528,0.00227002,-0.00377828,0.00091093,-0.00033357,-0.000168 67,-0.00045485,0.00005613,0.00006492,-0.00017880,-0.00254044,0.0011409 6,-0.00035028,0.00146346,-0.00089375,0.00048661,0.00110071,-0.00007184 ,-0.00001031,-0.00052910,0.00024505,0.00006289,0.00018132,-0.00006634, 0.00004738,0.00009522,-0.00000249,0.00001093,0.00008451,-0.00000459,-0 .12058882,-0.01260063,0.02652295,0.00328003,0.00273494,0.00192598,0.00 288203,0.00001961,-0.00046456,-0.07493410,0.00516775,-0.00457634,0.436 05869,0.00007273,0.00000876,-0.00002093,0.00012514,0.00000915,-0.00003 925,0.00000402,0.00001479,0.00000671,0.00001778,0.00001768,0.00001596, -0.00001339,-0.00000986,0.00000196,0.00000243,0.00000319,-0.00000353,- 0.00000509,-0.00000539,0.00000147,-0.00000051,0.,0.00000044,-0.0000078 0,0.00000531,0.00000056,-0.00009872,0.00000177,0.00003600,-0.00012044, -0.00006112,0.00002812,-0.00003223,-0.00002317,0.00000877,0.00002127,0 .00000846,-0.00000876,-0.00002655,-0.00002013,-0.00001374,0.00001185,0 .00000797,0.00000103,0.00004637,0.00001557,-0.00001003,-0.00003233,-0. 00000759,0.00000654,-0.00003733,0.00000335,0.00001218,0.00001375,-0.00 000939,-0.00000404,0.00000075,0.00000002,0.00000150,-0.00000283,-0.000 00045,-0.00000190,0.00000179,-0.00000375,0.00000080,0.00013975,0.00003 348,0.00010125,0.00038822,0.00004521,0.00023460,0.00005081,0.00007701, -0.00005002,0.00008369,-0.00003075,0.00002711,0.00001326,0.00004743,-0 .00003798,-0.00001576,-0.00000077,-0.00001331,-0.00000237,-0.00000513, 0.00000667,-0.00000564,-0.00000759,0.00000245,-0.00001803,-0.00000885, 0.00000276,-0.00003807,-0.00001580,-0.00001060,-0.00020428,-0.00008049 ,-0.00019770,-0.00053818,-0.00012065,-0.00001870,-0.00020350,-0.000021 17,-0.00004764,0.00005551,-0.00002985,0.00001317,-0.00011084,0.0000226 9,-0.00000828,0.00004846,0.00001690,-0.00000512,0.00006902,0.00009346, 0.00004481,-0.00004007,-0.00004312,-0.00003636,-0.00007221,-0.00007862 ,-0.00004195,0.00070747,-0.00015379,0.00156665,0.01390616,-0.00919184, 0.00270091,0.00396498,0.00049403,-0.00000998,0.00033242,-0.00065272,0. 00100780,0.00021540,-0.00003554,-0.00013563,0.00028331,0.00022831,-0.0 0008917,-0.00025335,0.00001250,-0.00018168,0.00019890,0.00002591,-0.00 013441,-0.00003871,0.00003987,0.00000189,-0.00040206,0.00004101,0.0021 5609,-0.00571319,-0.00258123,0.00018786,0.02369979,-0.06625198,0.01861 915,-0.00009729,0.00128446,-0.00148135,-0.00074502,-0.00108060,0.00051 133,-0.00051585,0.00012620,-0.00020695,0.00019844,-0.00002138,0.000004 77,-0.00021195,0.00137584,-0.00074835,0.00033401,-0.00074243,0.0003884 1,-0.00014672,-0.00057039,0.00010254,-0.00001270,0.00019031,-0.0000597 5,-0.00003285,-0.00006297,0.00004739,-0.00004248,-0.00004976,-0.000015 87,0.00001800,-0.00003149,-0.00000121,-0.02132761,-0.08723783,0.005216 30,0.00519269,0.00393869,-0.00226525,0.00434305,-0.02500694,-0.0021347 3,-0.01331498,-0.17107600,-0.00150463,-0.02642484,0.50437776,-0.000174 87,-0.00003036,0.00004961,-0.00032833,0.00000569,0.00012277,-0.0000065 3,-0.00002776,0.00000742,-0.00004467,-0.00002769,-0.00002159,0.0000388 1,0.00002316,-0.00000997,-0.00000747,-0.00001293,0.00000489,0.00001287 ,0.00001143,-0.00000538,0.00000351,0.00000067,0.00000158,0.00001758,-0 .00001181,-0.00000410,0.00024257,-0.00003119,-0.00010985,0.00031004,0. 00013200,-0.00009502,0.00006923,0.00004563,-0.00004953,-0.00004024,-0. 00001735,0.00003654,0.00006076,0.00003652,0.00001283,-0.00002956,-0.00 001772,0.00000213,-0.00009408,0.00002084,0.00003775,0.00006002,-0.0000 2546,-0.00002777,0.00008511,-0.00002780,-0.00003871,-0.00003067,0.0000 4423,0.00002081,0.00000398,-0.00000089,-0.00000674,0.00000544,-0.00000 220,0.00000148,-0.00000432,0.00000581,0.00000329,-0.00032402,-0.000074 76,-0.00022856,-0.00093019,-0.00003844,-0.00046425,-0.00012408,-0.0001 5039,0.00014605,-0.00020601,0.00009390,-0.00004338,-0.00005212,-0.0001 0697,0.00010905,0.00003222,0.00000116,0.00002796,0.00002473,0.00001800 ,-0.00002045,0.00001165,0.00002304,-0.00001205,0.00004072,0.00001991,- 0.00000858,0.00009175,0.00004000,0.00002902,0.00049705,0.00013666,0.00 037402,0.00131196,0.00026215,-0.00009871,0.00049553,-0.00002125,0.0000 1081,-0.00020472,0.00011359,-0.00002238,0.00027180,-0.00008881,-0.0000 2096,-0.00010867,-0.00002675,0.00003055,-0.00028400,-0.00010637,-0.000 12646,0.00021633,0.00001064,0.00011123,0.00023163,0.00015539,0.0001026 5,-0.00137017,-0.00038280,-0.00313369,-0.01012100,-0.00682802,0.012154 22,0.00463156,-0.00009146,-0.00353766,-0.00068909,-0.00070595,0.001390 64,-0.00082064,-0.00021749,0.00038267,-0.00015808,-0.00006586,0.000289 12,0.00002489,-0.00019211,0.00020290,0.00083488,-0.00015570,0.00009461 ,0.00010077,-0.00010067,-0.00000689,0.00677793,-0.00180472,0.00167822, 0.00776824,0.00541105,0.00002609,-0.05474633,0.02852641,-0.15197803,-0 .00066222,0.00045607,0.00074574,-0.00025700,0.00032828,-0.00081804,0.0 0066306,-0.00026667,-0.00033282,-0.00043109,0.00005854,0.00010392,-0.0 0023748,-0.00195554,0.00081563,-0.00013533,0.00121740,-0.00051914,0.00 056399,0.00098735,0.00010296,-0.00006988,-0.00059088,0.00015081,0.0000 0508,0.00006721,-0.00007221,0.00007807,0.00009937,0.00003236,0.0000226 6,0.00009381,0.00001663,0.02147115,0.00474228,-0.08605394,0.00467102,- 0.00070795,0.00310805,-0.00051315,-0.02503555,0.01217754,0.00360189,-0 .00165334,-0.08317207,-0.04342887,0.08299041,0.55469049,0.00001600,0.0 0000289,-0.00000453,0.00003019,-0.00000066,-0.00001132,0.00000074,0.00 000246,-0.00000047,0.00000412,0.00000234,0.00000189,-0.00000362,-0.000 00207,0.00000093,0.00000067,0.00000119,-0.00000043,-0.00000117,-0.0000 0098,0.00000047,-0.00000036,-0.00000009,-0.00000015,-0.00000164,0.0000 0109,0.00000036,-0.00002224,0.00000312,0.00001008,-0.00002842,-0.00001 180,0.00000846,-0.00000659,-0.00000410,0.00000433,0.00000384,0.0000015 2,-0.00000329,-0.00000554,-0.00000318,-0.00000113,0.00000267,0.0000015 7,-0.00000016,0.00000832,-0.00000279,-0.00000348,-0.00000525,0.0000030 9,0.00000257,-0.00000765,0.00000286,0.00000355,0.00000272,-0.00000452, -0.00000199,-0.00000040,0.00000011,0.00000064,-0.00000051,0.00000024,- 0.00000010,0.00000045,-0.00000049,-0.00000032,0.00003050,0.00000697,0. 00002164,0.00008882,0.00000370,0.00004407,0.00001062,0.00001234,-0.000 01383,0.00001932,-0.00000890,0.00000449,0.00000463,0.00000952,-0.00000 984,-0.00000313,-0.00000009,-0.00000274,-0.00000205,-0.00000151,0.0000 0182,-0.00000101,-0.00000206,0.00000090,-0.00000383,-0.00000181,0.0000 0079,-0.00000841,-0.00000351,-0.00000260,-0.00004715,-0.00001256,-0.00 003612,-0.00012185,-0.00002246,0.00000839,-0.00004458,0.00000392,-0.00 000123,0.00001808,-0.00001126,0.00000178,-0.00002526,0.00000879,0.0000 0184,0.00000992,0.00000225,-0.00000279,0.00002617,0.00000954,0.0000118 5,-0.00002005,-0.00000079,-0.00001074,-0.00002143,-0.00001427,-0.00000 965,0.00012234,0.00005286,0.00030587,0.00116429,-0.00037477,-0.0014412 4,-0.00023001,-0.00008417,0.00024934,0.00007803,0.00006895,-0.00010033 ,0.00008259,0.00000756,-0.00004609,0.00002389,0.00001327,-0.00003151,- 0.00002288,0.00005243,-0.00002720,-0.00006841,0.00000824,-0.00000494,- 0.00001050,0.00001247,0.00000119,-0.00011231,0.00006018,0.00011111,-0. 00082416,-0.00057415,0.00010465,-0.00738809,0.00014129,0.00177738,-0.0 0001056,0.00006604,-0.00009780,-0.00001724,-0.00009315,0.00015749,-0.0 0006376,0.00003055,0.00003351,0.00003960,-0.00000847,-0.00000618,0.000 02106,0.00019200,-0.00006731,0.00001444,-0.00011603,0.00004997,-0.0000 5069,-0.00009320,-0.00000948,0.00000596,0.00005317,-0.00001488,-0.0000 0087,-0.00000801,0.00000573,-0.00000642,-0.00000936,-0.00000202,-0.000 00194,-0.00000803,-0.00000113,-0.15070727,-0.03514940,-0.12925805,-0.0 0087597,0.00025806,0.00088793,0.00009404,0.00021538,0.00005486,-0.0003 3316,0.00081917,0.00019413,-0.01656245,-0.00376970,-0.02119414,0.16040 791,0.00000084,0.00000064,-0.00000012,0.00000224,-0.00000175,-0.000001 68,0.00000033,-0.00000067,-0.00000089,0.00000046,-0.00000047,-0.000000 79,-0.00000047,-0.00000013,0.00000022,0.00000013,0.00000037,0.00000011 ,-0.00000002,0.00000004,0.00000011,-0.00000012,0.00000003,-0.00000011, 0.00000010,-0.00000003,0.00000008,-0.00000135,0.00000174,0.00000136,-0 .00000151,0.00000137,0.00000133,-0.00000038,0.00000043,0.00000116,-0.0 0000007,-0.00000006,-0.00000056,-0.00000048,0.00000039,0.00000094,0.00 000042,0.00000003,-0.00000033,0.00000025,-0.00000273,-0.00000076,0.000 00023,0.00000197,0.00000043,-0.00000059,0.00000108,0.00000059,0.000000 16,-0.00000112,-0.00000040,-0.00000014,0.00000008,0.00000011,-0.000000 04,0.00000010,0.00000005,0.00000004,0.00000010,-0.00000007,-0.00000138 ,-0.00000071,-0.00000154,-0.00000175,-0.00000294,-0.00000504,-0.000002 64,-0.00000493,-0.00000123,-0.00000031,-0.00000133,0.00000024,0.000001 65,-0.00000076,-0.00000078,0.00000027,-0.00000010,0.00000015,-0.000000 11,0.00000052,0.00000006,0.00000012,0.00000001,-0.00000023,0.00000015, 0.00000002,0.00000009,0.00000133,0.00000029,0.00000011,0.00000056,0.00 000582,0.00000518,0.00000047,0.00001026,0.00000132,0.00000555,0.000004 63,0.00000206,-0.00000170,-0.00000070,-0.00000035,-0.00000030,0.000002 16,0.00000129,-0.00000014,-0.00000071,-0.00000062,0.00001200,-0.000011 43,0.00000196,-0.00001160,0.00000918,-0.00000148,-0.00000563,0.0000031 9,-0.00000050,-0.00000028,-0.00000890,-0.00004922,-0.00014135,0.000075 90,-0.00019850,-0.00007664,0.00002401,0.00008693,-0.00001339,0.0000106 6,-0.00001833,0.00000469,-0.00001325,0.00001296,0.00000365,-0.00001907 ,0.00001208,-0.00000505,0.00000713,-0.00000263,-0.00000393,0.00000271, 0.00000119,0.00000047,-0.00000213,0.00000045,0.00000981,0.00000872,-0. 00000186,0.00010700,0.00007978,0.00001000,-0.00011504,0.00019575,0.000 64880,0.00005403,0.00002269,-0.00001212,-0.00013798,-0.00005382,-0.000 02910,0.00001734,0.00000314,-0.00000080,-0.00000497,-0.00000282,-0.000 00287,0.00002783,-0.00004595,0.00001978,-0.00002722,0.00002945,-0.0000 0394,-0.00001069,0.00001750,-0.00000409,0.00000519,-0.00000292,-0.0000 0726,0.00000336,0.00000058,-0.00000458,0.00000559,0.00000341,0.0000038 6,-0.00000344,0.00000249,0.00000095,-0.03088958,-0.05558742,-0.0334564 3,0.00487825,0.00160997,-0.00095835,0.00038087,0.00030545,-0.00037950, -0.00022901,0.00015429,-0.00055480,-0.00382874,-0.00022825,-0.00506216 ,0.03110458,0.07431159,0.00000217,0.00000112,-0.00000044,0.00000438,-0 .00000254,-0.00000262,0.00000085,-0.00000065,-0.00000026,0.00000103,-0 .00000060,-0.00000065,-0.00000091,-0.00000024,0.00000023,0.00000014,0. 00000049,0.00000009,-0.00000003,0.00000011,0.00000013,-0.00000016,0.,- 0.00000011,0.00000007,0.00000012,0.00000006,-0.00000316,0.00000265,0.0 0000224,-0.00000338,0.00000109,0.00000219,-0.00000140,0.00000046,0.000 00056,0.00000041,-0.00000021,-0.00000041,-0.00000122,0.00000029,0.0000 0078,0.00000075,0.00000018,-0.00000027,0.00000086,-0.00000461,-0.00000 118,0.00000001,0.00000355,0.00000076,-0.00000136,0.00000196,0.00000094 ,0.00000045,-0.00000228,-0.00000068,-0.00000020,0.00000010,0.00000022, -0.00000012,0.00000018,0.00000004,0.00000013,0.00000010,-0.00000016,-0 .00000091,-0.00000039,-0.00000215,-0.00000249,-0.00000435,-0.00000739, -0.00000343,-0.00000672,-0.00000125,0.00000105,-0.00000191,-0.00000073 ,0.00000255,-0.00000062,-0.00000136,0.00000073,-0.00000022,0.00000033, 0.00000002,0.00000059,0.00000021,0.,-0.00000022,-0.00000018,0.00000015 ,0.00000003,0.00000011,0.00000152,0.00000053,0.00000051,0.00000026,0.0 0000640,0.00000761,0.00000160,0.00001153,0.00000406,0.00000727,0.00000 685,0.00000250,-0.00000227,-0.00000107,-0.00000142,-0.00000154,0.00000 324,0.00000232,0.00000029,-0.00000097,-0.00000092,0.00001444,-0.000011 87,0.00000241,-0.00001318,0.00000986,-0.00000134,-0.00000709,0.0000029 4,-0.00000059,-0.00002287,-0.00001761,-0.00010892,-0.00005529,-0.00011 285,0.00067044,0.00011554,-0.00003880,-0.00018611,-0.00001123,-0.00003 856,0.00003281,-0.00000242,-0.00000808,0.00000831,-0.00001036,-0.00000 829,0.00001239,0.00000999,-0.00000611,0.00002306,0.00002579,-0.0000000 1,0.00000174,0.00000488,-0.00000247,0.00000171,-0.00003317,0.00000963, -0.00004713,0.00019134,0.00018972,-0.00002601,0.00311127,0.00027750,0. 00048690,-0.00003358,0.00000131,0.00009220,0.00013809,-0.00000401,-0.0 0004891,-0.00000050,0.00000832,0.00001091,-0.00000646,-0.00000294,0.00 000114,0.00002415,-0.00005964,0.00003437,-0.00002870,0.00003689,-0.000 01483,-0.00000845,0.00002451,-0.00000680,0.00000622,-0.00000603,-0.000 00254,0.00000327,0.00000254,-0.00000421,0.00000498,0.00000380,0.000002 74,-0.00000308,0.00000295,0.00000065,-0.12716565,-0.03401826,-0.201388 04,0.00378122,0.00271862,0.00093890,0.00011821,-0.00004761,-0.00013606 ,-0.00031560,0.00004877,-0.00020572,0.00742123,0.00233415,0.00830992,0 .13078464,0.04862781,0.22306359,0.00003252,0.00000712,-0.00000869,0.00 006182,-0.00000693,-0.00002513,0.00000360,0.00000253,-0.00000163,0.000 00991,0.00000429,0.00000252,-0.00000807,-0.00000444,0.00000183,0.00000 182,0.00000351,-0.00000079,-0.00000214,-0.00000178,0.00000127,-0.00000 085,0.00000013,-0.00000035,-0.00000237,0.00000207,0.00000073,-0.000045 38,0.00001096,0.00002191,-0.00005628,-0.00001593,0.00001992,-0.0000149 4,-0.00000641,0.00000875,0.00000757,0.00000235,-0.00000624,-0.00001330 ,-0.00000598,-0.00000095,0.00000688,0.00000360,-0.00000099,0.00001725, -0.00001139,-0.00000790,-0.00000986,0.00000998,0.00000531,-0.00001658, 0.00000789,0.00000767,0.00000584,-0.00001077,-0.00000399,-0.00000077,0 .00000041,0.00000131,-0.00000122,0.00000063,-0.00000030,0.00000086,-0. 00000076,-0.00000052,0.00004669,0.00000988,0.00002988,0.00013389,-0.00 000338,0.00005333,0.00000028,-0.00000779,-0.00002764,0.00003120,-0.000 01756,0.00000845,0.00001619,0.00001331,-0.00002000,-0.00000322,-0.0000 0073,-0.00000341,-0.00000268,0.00000083,0.00000339,-0.00000160,-0.0000 0345,0.00000020,-0.00000594,-0.00000267,0.00000195,-0.00000749,-0.0000 0366,-0.00000242,-0.00007715,0.00000591,-0.00003708,-0.00022943,0.0000 2856,0.00002653,-0.00003495,0.00002587,0.00000411,0.00001565,-0.000016 83,-0.00000010,-0.00004390,0.00002230,0.00000750,0.00001689,0.00000179 ,-0.00000640,0.00010577,-0.00003090,0.00003244,-0.00009219,0.00003816, -0.00002635,-0.00006602,-0.00001448,-0.00002187,-0.00013559,0.00023421 ,-0.00010488,0.00015334,-0.00057607,-0.00013494,0.00007417,-0.00008478 ,-0.00007992,0.00001483,-0.00006888,-0.00003252,0.00011828,-0.00000384 ,0.00002065,0.00003612,-0.00017758,0.00013357,-0.00000345,0.00004046,0 .00001522,-0.00000248,0.00002633,-0.00000215,-0.00000232,0.00000792,0. 00000987,-0.00002750,0.00005438,0.00010188,-0.00031453,0.00053223,0.00 017752,0.00095863,0.00157147,0.00087661,-0.00002493,0.00020733,0.00003 094,-0.00009431,-0.00019707,0.00001181,-0.00004641,0.00006582,0.000053 16,0.00003002,-0.00002381,-0.00000867,0.00019752,0.00018313,-0.0000749 4,-0.00077041,-0.00026981,0.00022109,-0.00011267,-0.00005627,-0.000009 04,0.00004003,0.00008465,-0.00011959,0.00000047,0.00000080,0.00000672, 0.00000818,0.00002153,0.00002260,-0.00001673,0.00000308,0.00001863,-0. 00086541,0.00192337,0.00093427,-0.01646184,-0.00116531,-0.01324997,-0. 24527700,-0.00910042,-0.10240608,0.00009978,-0.00050226,0.00342057,-0. 00080762,-0.00011183,-0.00147325,0.00006340,-0.00011866,-0.00009651,0. 26545617,0.00000061,-0.00000044,-0.00000037,0.00000131,0.00000303,0.00 000047,-0.00000145,0.00000165,0.00000007,-0.00000070,0.00000004,0.0000 0077,0.00000023,0.00000011,0.00000001,-0.00000040,-0.00000055,-0.00000 017,-0.00000017,-0.00000013,-0.00000011,0.00000008,-0.00000021,0.00000 006,-0.00000059,0.00000009,0.00000003,-0.00000086,-0.00000224,-0.00000 023,-0.00000284,-0.00000523,-0.00000016,0.00000133,-0.00000119,0.00000 020,0.00000013,0.00000041,-0.00000013,0.00000094,-0.00000026,-0.000000 64,-0.00000071,-0.00000023,0.00000027,0.00000024,0.00000237,0.00000033 ,-0.00000070,-0.00000131,0.,0.00000005,-0.00000075,-0.00000018,0.00000 012,0.00000028,0.,0.,-0.00000006,0.,-0.00000002,-0.00000006,-0.0000000 1,0.00000006,-0.00000017,-0.00000003,0.00001291,0.00000364,0.00000954, 0.00004258,0.00002896,0.00003411,-0.00000101,0.00000537,-0.00000706,0. 00000572,0.00000163,0.00000327,-0.00000226,0.00000299,-0.00000110,-0.0 0000143,-0.00000065,-0.00000148,-0.00000047,-0.00000082,0.00000048,-0. 00000039,-0.00000045,0.00000012,-0.00000131,-0.00000037,0.00000019,-0. 00000854,-0.00000089,-0.00000016,-0.00001760,-0.00002021,-0.00002349,- 0.00009887,-0.00002127,0.00001109,-0.00001658,-0.00000336,-0.00000187, 0.00000609,-0.00000318,0.00000077,-0.00000660,-0.00000041,-0.00000218, 0.00000221,0.00000153,0.00000010,-0.00003365,0.00003417,-0.00000757,0. 00003517,-0.00002669,0.00001025,0.00001418,-0.00000964,0.00000301,0.00 056790,-0.00007785,0.00008799,0.00006713,-0.00048904,0.00000488,0.0000 5604,-0.00007485,-0.00003747,0.00002147,-0.00002419,0.00000625,0.00006 339,-0.00006914,0.00000349,0.00006420,-0.00003148,0.00013465,-0.000007 19,0.00002449,0.00000662,-0.00000454,0.00000451,-0.00000277,-0.0000032 9,0.00000691,0.00000349,-0.00006066,0.00002800,0.00000793,-0.00002864, 0.00003492,-0.00001579,0.00072029,-0.00088401,0.00073988,-0.00001448,0 .00009579,0.00000775,-0.00004727,-0.00011752,0.00001896,-0.00002923,0. 00002027,0.00000852,0.00001548,-0.00000265,0.00000032,-0.00029393,0.00 073031,-0.00042540,0.00038341,-0.00038007,0.00007322,0.00009095,-0.000 14660,0.00014329,-0.00010483,-0.00017020,0.00009652,-0.00000519,-0.000 00561,0.00000061,-0.00005579,-0.00002926,0.00000096,0.00002177,0.00001 095,-0.00001226,-0.00063254,0.00120009,0.00042149,-0.00868458,0.000266 25,-0.00574053,-0.00945118,-0.04563906,-0.00583368,-0.01612952,0.00207 283,-0.00822781,-0.00068487,0.00146484,-0.00045510,0.00007728,-0.00000 772,-0.00005769,-0.00100817,0.06359416,0.00002936,0.00000648,-0.000007 65,0.00005470,-0.00000699,-0.00002097,0.00000590,0.00000177,0.00000287 ,0.00001022,0.00000447,0.00000384,-0.00000770,-0.00000415,0.00000110,0 .00000194,0.00000306,-0.00000039,-0.00000169,-0.00000132,0.00000084,-0 .00000076,0.00000023,-0.00000015,-0.00000243,0.00000227,0.00000029,-0. 00004080,0.00001083,0.00001831,-0.00004860,-0.00001109,0.00001306,-0.0 0001794,-0.00000529,0.00000348,0.00000826,0.00000156,-0.00000467,-0.00 001335,-0.00000588,-0.00000337,0.00000645,0.00000340,0.00000021,0.0000 1543,-0.00001170,-0.00000663,-0.00000858,0.00000994,0.00000433,-0.0000 1495,0.00000759,0.00000654,0.00000525,-0.00001007,-0.00000334,-0.00000 066,0.00000044,0.00000108,-0.00000121,0.00000061,-0.00000024,0.0000008 2,-0.00000060,-0.00000035,0.00004765,0.00000767,0.00003573,0.00012728, -0.00002056,0.00005538,0.00000246,-0.00001054,-0.00002446,0.00002813,- 0.00001588,0.00001042,0.00001161,0.00000970,-0.00001445,-0.00000559,0. 00000147,-0.00000460,-0.00000130,0.00000058,0.00000231,-0.00000107,-0. 00000207,-0.00000065,-0.00000597,-0.00000205,0.00000160,0.00000179,-0. 00000242,-0.00000447,-0.00007580,0.00001113,-0.00005022,-0.00014276,0. 00004300,-0.00000213,-0.00002750,0.00003032,0.00000419,0.00001187,-0.0 0001524,0.00000084,-0.00003915,0.00002052,0.00000460,0.00001480,0.0000 0093,-0.00000492,0.00010769,-0.00003799,0.00003984,-0.00010110,0.00004 179,-0.00005123,-0.00006785,-0.00001390,-0.00002837,0.00045523,-0.0000 7341,0.00044795,-0.00062745,-0.00087076,0.00001844,0.00005968,0.000003 70,0.00005487,-0.00002475,-0.00009352,-0.00000969,0.00014895,-0.000062 15,-0.00000706,0.00001895,-0.00007567,0.00003723,-0.00000208,0.0000417 2,-0.00002270,0.00000573,0.00003172,-0.00000318,-0.00002226,0.00000961 ,0.00000286,-0.00000504,0.00005813,0.00001724,-0.00032987,0.00079076,0 .00008420,0.00136342,0.00033208,0.00117885,0.00006739,0.00005127,-0.00 006049,-0.00003941,0.00000295,0.00000708,-0.00001868,0.00007939,0.0000 2980,0.00002308,-0.00002867,-0.00000823,0.00066322,-0.00046340,0.00086 753,-0.00060735,0.00017985,-0.00016866,-0.00035102,-0.00006934,-0.0004 1789,0.00007168,0.00047576,-0.00008226,0.00001415,-0.00000998,-0.00000 482,0.00000440,-0.00003352,-0.00000538,-0.00005111,-0.00007857,-0.0000 0305,0.00072058,-0.00068919,-0.00073078,0.01664315,0.00092904,0.009305 06,-0.10068705,-0.00507213,-0.10807012,-0.02750087,-0.00347953,-0.0156 8002,-0.00061975,0.00170387,-0.00215507,0.00002471,0.00014192,0.000084 49,0.11293703,-0.00276171,0.11560208,0.00002142,0.00000466,-0.00000563 ,0.00003878,-0.00000459,-0.00001473,0.00000416,0.00000162,0.00000260,0 .00000723,0.00000320,0.00000244,-0.00000546,-0.00000298,0.00000087,0.0 0000122,0.00000204,-0.00000041,-0.00000120,-0.00000101,0.00000066,-0.0 0000055,0.00000016,-0.00000014,-0.00000177,0.00000167,0.00000016,-0.00 002953,0.00000735,0.00001299,-0.00003471,-0.00000890,0.00000929,-0.000 01315,-0.00000414,0.00000194,0.00000652,0.00000117,-0.00000306,-0.0000 0951,-0.00000425,-0.00000223,0.00000455,0.00000242,0.,0.00001145,-0.00 000802,-0.00000486,-0.00000649,0.00000695,0.00000317,-0.00001094,0.000 00536,0.00000484,0.00000387,-0.00000725,-0.00000252,-0.00000045,0.0000 0028,0.00000081,-0.00000085,0.00000041,-0.00000019,0.00000060,-0.00000 049,-0.00000026,0.00003344,0.00000577,0.00002408,0.00009097,-0.0000101 0,0.00004096,0.00000196,-0.00000623,-0.00001612,0.00002108,-0.00001098 ,0.00000711,0.00000800,0.00000741,-0.00001032,-0.00000363,0.00000047,- 0.00000317,-0.00000030,0.00000021,0.00000155,-0.00000096,-0.00000158,- 0.00000049,-0.00000422,-0.00000155,0.00000101,-0.00000052,-0.00000125, -0.00000177,-0.00005388,0.00000345,-0.00003711,-0.00009909,0.00001948, -0.00000274,-0.00002128,0.00001971,0.00000122,0.00000833,-0.00001085,0 .00000040,-0.00002840,0.00001404,0.00000303,0.00001099,0.00000093,-0.0 0000335,0.00006551,-0.00001838,0.00002416,-0.00005957,0.00002260,-0.00 002836,-0.00004235,-0.00001087,-0.00001730,0.00016312,0.00015469,0.000 19011,-0.00057233,-0.00060989,0.00020125,0.00012695,-0.00000679,0.0000 0300,-0.00000178,-0.00007876,0.00001679,0.00004167,-0.00002467,-0.0000 7151,-0.00002906,-0.00002438,-0.00003281,-0.00000500,0.00003231,-0.000 02086,0.00000898,0.00001757,-0.00000549,-0.00002310,0.00002129,-0.0000 0014,0.00002342,-0.00000101,-0.00001639,-0.00019138,0.00072596,-0.0004 6088,0.00152533,-0.00110839,0.00094717,0.00005073,0.00003720,-0.000052 41,-0.00004000,0.00000277,-0.00001445,-0.00001817,0.00005699,0.0000090 2,0.00001889,-0.00002214,-0.00000166,0.00021725,-0.00015367,0.00033494 ,-0.00025437,-0.00004630,-0.00022684,-0.00019279,-0.00003473,-0.000198 08,0.00003793,0.00020045,-0.00004105,0.00001266,0.00002357,0.00000548, -0.00001590,-0.00002615,-0.00001208,-0.00001862,-0.00002691,-0.0000028 2,-0.00014420,-0.00034900,0.00102221,-0.00039335,-0.00078223,-0.000642 89,0.00085820,0.00105642,-0.00215102,-0.20073188,0.05013064,-0.1145589 7,0.00045520,0.00217231,-0.00197037,0.00022259,0.00005316,0.00012931,0 .00034616,0.00045829,0.00031339,0.23763306,-0.00001717,-0.00000252,0.0 0000500,-0.00003116,-0.00000125,0.00001074,-0.00000002,-0.00000334,0.0 0000050,-0.00000392,-0.00000296,-0.00000273,0.00000346,0.00000222,-0.0 0000086,-0.00000051,-0.00000087,0.00000053,0.00000126,0.00000121,-0.00 000042,0.00000027,0.00000013,0.00000007,0.00000188,-0.00000118,-0.0000 0035,0.00002361,-0.00000131,-0.00000997,0.00003007,0.00001561,-0.00000 848,0.00000596,0.00000489,-0.00000449,-0.00000393,-0.00000196,0.000003 35,0.00000553,0.00000384,0.00000187,-0.00000260,-0.00000159,0.00000002 ,-0.00001009,-0.00000074,0.00000335,0.00000681,-0.00000051,-0.00000248 ,0.00000861,-0.00000183,-0.00000358,-0.00000320,0.00000345,0.00000182, 0.00000024,0.,-0.00000060,0.00000055,-0.00000007,0.00000023,-0.0000004 5,0.00000074,0.00000021,-0.00003318,-0.00000846,-0.00002379,-0.0000918 5,-0.00000907,-0.00005252,-0.00002036,-0.00002911,0.00001216,-0.000021 77,0.00000921,-0.00000331,-0.00000324,-0.00001274,0.00001041,0.0000033 0,0.00000019,0.00000279,0.00000284,0.00000310,-0.00000212,0.00000131,0 .00000257,-0.00000198,0.00000427,0.00000242,-0.00000061,0.00001266,0.0 0000519,0.00000345,0.00004762,0.00002343,0.00004212,0.00013691,0.00005 400,-0.00001155,0.00006708,0.00000887,0.00000479,-0.00002701,0.0000115 4,-0.00000370,0.00002805,-0.00000602,-0.00000050,-0.00001178,-0.000003 79,0.00000237,-0.00001000,-0.00002616,-0.00000820,0.00000214,0.0000133 4,0.00000471,0.00001389,0.00001857,0.00000798,-0.00004593,0.00001772,- 0.00025554,-0.00289142,-0.00077527,0.00108592,0.00042611,0.00025016,-0 .00017160,-0.00010436,-0.00012478,0.00020204,-0.00008531,-0.00006871,0 .00003912,-0.00002738,-0.00004683,0.00002342,-0.00000143,0.00000684,-0 .00001844,0.00011685,-0.00000424,0.00000286,0.00000185,-0.00000489,-0. 00000220,0.00019864,-0.00005497,-0.00008008,0.00041436,0.00097866,-0.0 0025260,0.00266393,-0.00837070,0.00274849,0.00021760,-0.00010969,0.000 14493,-0.00000556,0.00014107,-0.00039254,0.00009582,-0.00000546,-0.000 04427,-0.00005756,-0.00000221,0.00000628,0.00006740,-0.00031350,0.0001 9239,-0.00011877,0.00014835,-0.00011686,-0.00000304,0.00011192,-0.0000 5003,0.00000670,0.00001657,-0.00001345,0.00000366,0.00001443,-0.000002 53,0.00000633,0.00000540,0.00000062,-0.00000405,-0.00000154,0.00000429 ,0.00049128,-0.00049451,0.00097231,-0.00014982,-0.00016320,0.00081912, -0.01272820,0.00279677,-0.01406231,0.05473290,-0.07019875,0.03938379,0 .02416258,-0.00618076,0.01984441,-0.00056928,-0.00033010,0.00009323,0. 00027272,-0.00190961,-0.00271551,-0.05087743,0.07727202,0.00001105,0.0 0000212,-0.00000302,0.00002058,-0.00000119,-0.00000787,0.00000079,0.00 000128,-0.00000047,0.00000313,0.00000174,0.00000141,-0.00000252,-0.000 00149,0.00000051,0.00000053,0.00000098,-0.00000034,-0.00000076,-0.0000 0066,0.00000036,-0.00000023,0.00000002,-0.00000005,-0.00000091,0.00000 070,0.00000022,-0.00001532,0.00000262,0.00000698,-0.00001912,-0.000006 96,0.00000640,-0.00000448,-0.00000248,0.00000279,0.00000245,0.00000096 ,-0.00000194,-0.00000430,-0.00000230,-0.00000082,0.00000217,0.00000119 ,-0.00000019,0.00000617,-0.00000203,-0.00000232,-0.00000382,0.00000207 ,0.00000158,-0.00000564,0.00000205,0.00000234,0.00000204,-0.00000302,- 0.00000112,-0.00000016,0.00000010,0.00000038,-0.00000042,0.00000012,-0 .00000016,0.00000029,-0.00000036,-0.00000010,0.00001757,0.00000400,0.0 0001166,0.00004816,0.00000325,0.00002415,0.00000386,0.00000466,-0.0000 0919,0.00001145,-0.00000582,0.00000292,0.00000463,0.00000583,-0.000006 76,-0.00000136,-0.00000021,-0.00000130,-0.00000134,-0.00000039,0.00000 127,-0.00000061,-0.00000134,0.00000046,-0.00000225,-0.00000116,0.00000 057,-0.00000421,-0.00000227,-0.00000153,-0.00002618,-0.00000317,-0.000 01583,-0.00009007,-0.00000327,0.00001061,-0.00002219,0.00000339,-0.000 00002,0.00000946,-0.00000611,0.00000093,-0.00001596,0.00000625,0.00000 158,0.00000637,0.00000132,-0.00000186,0.00002850,-0.00000288,0.0000095 9,-0.00002358,0.00000725,-0.00000691,-0.00001901,-0.00000706,-0.000006 97,0.00004486,-0.00008408,-0.00003987,0.00085030,0.00021305,-0.0003620 3,-0.00014935,-0.00007023,0.00007340,0.00002659,0.00003109,-0.00006312 ,0.00006972,-0.00000941,0.00003717,0.00002509,-0.00004389,0.00006664,0 .00000332,0.00000514,0.00000919,-0.00002853,0.00000759,0.00000023,0.00 000614,-0.00000548,0.00000397,-0.00004903,0.00001819,0.00003543,-0.000 13929,-0.00037669,0.00033767,-0.00072395,0.00167548,0.00086510,-0.0000 0541,0.00005653,-0.00000939,-0.00002678,-0.00006953,0.00006354,-0.0000 2837,0.00001091,0.00002340,0.00001825,-0.00000351,-0.00000426,0.000088 58,0.00012633,-0.00010873,0.00000408,-0.00002508,0.00016744,-0.0000122 7,-0.00004147,0.00003937,0.00000952,0.00001745,-0.00002334,-0.00000305 ,-0.00001155,0.00000304,0.00001073,0.00001229,0.00000539,-0.00000373,- 0.00000162,0.00000458,-0.00095547,0.00158331,-0.00006886,-0.00251983,- 0.00134578,-0.00009748,-0.02330494,0.00610498,-0.02077316,-0.12002474, 0.03808207,-0.13380859,-0.00380665,0.00005145,-0.00307345,0.00026070,0 .00013972,0.00002344,0.00117284,-0.00287381,-0.00398469,0.11839101,-0. 04240586,0.14474469,0.00000556,0.00000029,-0.00000174,0.00001025,0.000 00211,-0.00000297,-0.00000060,0.00000173,-0.00000030,0.00000099,0.0000 0184,0.00000178,-0.00000071,-0.00000079,0.00000013,0.00000020,0.000000 13,-0.00000032,-0.00000053,-0.00000059,0.00000009,0.,-0.00000002,0.000 00009,-0.00000073,0.00000038,0.00000012,-0.00000766,-0.00000121,0.0000 0279,-0.00001056,-0.00000689,0.00000293,-0.00000134,-0.00000229,0.0000 0169,0.00000109,0.00000090,-0.00000108,-0.00000168,-0.00000195,-0.0000 0138,0.00000074,0.00000063,0.00000016,0.00000369,0.00000400,-0.0000004 6,-0.00000288,-0.00000281,0.00000041,-0.00000264,-0.00000079,0.0000006 8,0.00000094,0.00000052,-0.00000007,0.00000012,-0.00000005,0.00000006, -0.00000012,-0.00000012,-0.00000016,0.00000005,-0.00000036,0.00000007, 0.00001414,0.00000373,0.00001062,0.00003812,0.00000678,0.00002254,0.00 000561,0.00000803,-0.00000552,0.00000750,-0.00000100,0.00000165,0.0000 0100,0.00000494,-0.00000383,-0.00000127,-0.00000001,-0.00000108,-0.000 00137,-0.00000082,0.00000088,-0.00000053,-0.00000101,0.00000086,-0.000 00171,-0.00000064,0.00000041,-0.00000605,-0.00000209,-0.00000145,-0.00 002004,-0.00001150,-0.00001732,-0.00007272,-0.00002126,0.00001514,-0.0 0001731,-0.00000450,0.00000012,0.00000976,-0.00000229,0.00000126,-0.00 000974,0.00000060,-0.00000064,0.00000421,0.00000213,-0.00000053,-0.000 00006,0.00001566,0.00000281,0.00000261,-0.00000950,-0.00000153,-0.0000 0382,-0.00000939,-0.00000339,0.00002422,0.00008251,0.00011609,0.004916 94,-0.00301311,-0.00587463,0.00020622,-0.00008174,-0.00026340,0.000059 50,-0.00000476,-0.00008728,0.00004622,0.00001794,-0.00003060,0.0000830 0,0.00007155,0.00005722,-0.00001901,0.00002405,0.00001418,-0.00001010, -0.00000741,0.00001265,0.00000230,0.00000721,0.00000502,0.00007309,0.0 0057638,0.00137735,-0.00062669,-0.00010091,0.00075668,-0.00780350,-0.0 0521608,-0.02861977,-0.00041700,0.00053819,-0.00019136,-0.00015268,-0. 00035118,0.00046866,-0.00000984,-0.00000986,0.00006810,0.00000984,0.00 000037,0.00001742,-0.00002551,0.00017395,-0.00004106,0.00004513,-0.000 09504,0.00005661,0.00001055,-0.00004715,0.00001753,-0.00000219,0.00001 614,-0.00000675,-0.00000516,-0.00000953,0.00000597,-0.00000587,-0.0000 0637,-0.00000144,0.00000243,-0.00000455,-0.00000046,-0.00431985,0.0154 2303,0.02062755,-0.00135388,-0.00169182,-0.00134791,0.00039316,-0.0009 2332,0.00042137,0.00191948,-0.00361980,-0.00201530,-0.05469719,0.02139 127,0.03813242,0.00029145,0.00099573,0.00035532,0.00005420,0.00017143, 0.00005744,0.00005814,-0.00004794,0.00036651,0.06551682,-0.00000727,-0 .00000014,0.00000205,-0.00000909,-0.00000325,0.00000026,-0.00000182,-0 .00000240,-0.00000577,-0.00000223,-0.00000310,-0.00000406,0.00000098,0 .00000097,0.00000065,0.,0.00000036,0.00000073,0.00000031,0.00000042,0. 00000015,-0.00000018,-0.00000004,-0.00000043,0.00000099,-0.00000088,0. 00000042,0.00000920,0.00000193,-0.00000060,0.00000927,0.00000696,0.000 00156,0.00000593,0.00000304,0.00000521,-0.00000408,-0.00000056,-0.0000 0178,0.00000358,0.00000329,0.00000465,-0.00000108,-0.00000101,-0.00000 111,-0.00000560,-0.00000490,-0.00000066,0.00000435,0.00000298,0.000000 62,0.00000393,0.00000077,0.00000003,-0.00000152,0.00000007,-0.00000071 ,-0.00000055,0.00000005,0.00000013,0.00000048,0.00000026,0.00000044,-0 .00000026,0.00000059,-0.00000049,-0.00001741,-0.00000412,-0.00001401,- 0.00004014,-0.00000925,-0.00003499,-0.00000726,-0.00001189,0.00000101, -0.00000982,0.00000118,-0.00000416,0.00000182,-0.00000482,0.00000078,0 .00000230,-0.00000011,0.00000194,-0.00000151,0.00000103,-0.00000007,0. 00000059,0.00000035,0.00000021,0.00000230,0.00000092,0.00000002,0.0000 0347,0.00000089,0.00000039,0.00002172,0.00001601,0.00003300,0.00004155 ,0.00001774,0.00001184,0.00002399,0.00000588,0.00000871,-0.00000677,0. 00000331,-0.00000178,0.00001126,0.00000036,0.00000463,-0.00000542,-0.0 0000255,-0.00000148,0.00000803,-0.00002455,-0.00000338,-0.00001075,0.0 0001635,0.00000359,0.00000035,0.00001264,0.00000513,-0.00006475,-0.000 11783,-0.00022092,-0.00102644,0.00183963,0.00201521,-0.00033958,0.0002 4075,0.00023392,-0.00002110,0.00000395,-0.00007114,-0.00001049,-0.0000 0786,0.00005236,-0.00002406,-0.00004944,0.00002374,0.00002235,-0.00003 552,0.00000609,-0.00000456,0.00000264,0.00001225,0.00000801,-0.0000117 4,0.00000039,-0.00078337,-0.00001460,-0.00054462,0.00024003,-0.0000036 9,-0.00011117,0.00264562,0.00715848,0.01366661,0.00022739,-0.00031331, 0.00031259,0.00007081,0.00015649,-0.00022389,0.00004084,-0.00001401,0. 00002913,-0.00002247,0.00000355,-0.00001649,0.00006805,-0.00016235,0.0 0002505,-0.00006700,0.00010649,0.00000185,-0.00000093,0.00006561,0.000 00553,0.00000627,-0.00003601,-0.00001162,0.00000867,-0.00000370,-0.000 01750,0.00001723,0.00001196,0.00001449,-0.00000914,0.00000918,0.000000 69,-0.00126457,0.00378816,0.00605452,-0.00124302,-0.00060721,0.0007356 1,-0.00036421,-0.00327076,0.00477393,0.00644688,-0.01855728,-0.0308055 0,0.02096684,-0.12563451,-0.11675365,0.00070845,0.00092627,-0.00027786 ,-0.00017211,-0.00009072,-0.00057861,0.00014872,0.00099120,0.00044210, -0.02610777,0.13090725,0.00001918,0.00000422,-0.00000529,0.00003803,-0 .00000313,-0.00001559,0.00000097,0.00000228,-0.00000187,0.00000528,0.0 0000181,0.00000124,-0.00000485,-0.00000245,0.00000136,0.00000090,0.000 00186,-0.00000036,-0.00000141,-0.00000100,0.00000070,-0.00000056,-0.00 000013,-0.00000031,-0.00000179,0.00000124,0.00000058,-0.00002702,0.000 00604,0.00001363,-0.00003549,-0.00001224,0.00001237,-0.00000754,-0.000 00410,0.00000656,0.00000396,0.00000150,-0.00000455,-0.00000676,-0.0000 0306,-0.00000010,0.00000343,0.00000187,-0.00000052,0.00000882,-0.00000 798,-0.00000493,-0.00000506,0.00000721,0.00000371,-0.00000898,0.000005 03,0.00000472,0.00000318,-0.00000721,-0.00000291,-0.00000078,0.0000002 3,0.00000093,-0.00000062,0.00000051,0.00000001,0.00000055,-0.00000037, -0.00000065,0.00003555,0.00000802,0.00002373,0.00010666,0.00000352,0.0 0004752,0.00000479,0.00000165,-0.00002063,0.00002277,-0.00001101,0.000 00512,0.00000810,0.00000972,-0.00001304,-0.00000289,-0.00000040,-0.000 00289,-0.00000306,-0.00000077,0.00000249,-0.00000106,-0.00000264,0.000 00079,-0.00000430,-0.00000179,0.00000124,-0.00000983,-0.00000362,-0.00 000273,-0.00005668,-0.00000826,-0.00003359,-0.00017440,-0.00000925,0.0 0002200,-0.00003874,0.00001541,0.00000451,0.00001830,-0.00001481,-0.00 000015,-0.00003017,0.00001400,0.00000509,0.00001093,0.00000140,-0.0000 0455,0.00004359,0.00000024,0.00001571,-0.00003590,0.00000789,-0.000013 54,-0.00003155,-0.00001396,-0.00001160,0.00015255,0.00006273,0.0001545 3,0.00633962,-0.00101951,-0.00032610,0.00011588,0.00003899,-0.00010800 ,0.00008485,0.00001109,-0.00010998,0.00011042,-0.00002461,-0.00002576, 0.00006600,0.00004676,0.00006127,-0.00003395,0.00011130,0.00000935,-0. 00003994,0.00000707,0.00000990,-0.00000114,0.00001439,0.00000783,-0.00 167854,0.00062031,0.00108812,-0.00081339,-0.00050441,0.00024033,-0.012 59590,-0.00451102,-0.03094843,-0.00043386,0.00049253,0.00018029,-0.000 01145,-0.00061383,0.00059936,-0.00007747,0.00005366,0.00008723,0.00003 251,-0.00001219,-0.00000497,0.00006103,0.00024632,-0.00006469,0.000006 07,-0.00013720,0.00006996,-0.00006914,-0.00009728,-0.00000794,0.000013 30,0.00005945,-0.00002220,0.00000059,-0.00001015,0.00000513,-0.0000053 9,-0.00000936,-0.00000021,-0.00000443,-0.00000866,-0.00000116,0.001278 44,-0.00652517,-0.00714913,-0.00008579,0.00047198,0.00013282,0.0006388 1,0.00145930,-0.00042176,0.00094246,0.00351930,0.00619796,0.03341453,- 0.11439904,-0.22561330,-0.00016791,0.00024519,0.00149574,0.00010511,0. 00007785,0.00026528,0.00005622,-0.00104630,0.00036714,-0.02728052,0.12 132652,0.25221926,-0.00000183,0.00000014,0.00000061,-0.00000347,-0.000 00159,0.00000058,0.00000050,-0.00000097,-0.00000001,-0.00000010,-0.000 00078,-0.00000093,0.00000018,0.00000023,0.,0.,0.00000010,0.00000023,0. 00000024,0.00000021,0.00000003,-0.00000008,0.00000006,-0.00000007,0.00 000039,-0.00000009,-0.00000003,0.00000247,0.00000105,-0.00000054,0.000 00388,0.00000313,-0.00000036,0.00000019,0.00000117,-0.00000044,-0.0000 0049,-0.00000046,0.00000021,0.00000025,0.00000080,0.00000081,0.,-0.000 00020,-0.00000018,-0.00000093,-0.00000211,-0.00000029,0.00000101,0.000 00134,0.00000016,0.00000058,0.00000056,0.00000008,-0.00000026,-0.00000 035,-0.00000018,-0.00000010,0.,0.00000006,0.00000010,0.00000009,0.0000 0006,-0.00000006,0.00000018,-0.00000012,-0.00000799,-0.00000199,-0.000 00641,-0.00002233,-0.00000729,-0.00001686,-0.00000255,-0.00000495,0.00 000329,-0.00000350,0.00000064,-0.00000234,0.00000038,-0.00000224,0.000 00124,0.00000104,0.00000005,0.00000084,0.00000039,0.00000037,-0.000000 32,0.00000010,0.00000026,-0.00000006,0.00000104,0.00000042,-0.00000015 ,0.00000324,0.00000110,0.00000073,0.00001065,0.00000689,0.00001225,0.0 0004414,0.00000897,-0.00000394,0.00001235,0.00000248,0.00000205,-0.000 00426,0.00000210,-0.00000116,0.00000478,-0.00000030,0.00000150,-0.0000 0189,-0.00000106,-0.00000015,0.00000275,-0.00000952,-0.00000082,-0.000 00361,0.00000639,-0.00000026,0.00000044,0.00000494,0.00000170,-0.00001 905,0.00000932,0.00003616,-0.00030503,0.00002756,0.00016215,-0.0000180 3,0.00003855,0.00004771,-0.00002412,-0.00000859,0.00000420,-0.00002005 ,0.00000320,-0.00000378,-0.00004010,-0.00001797,-0.00000798,0.00000630 ,-0.00001085,-0.00001844,0.00001018,-0.00000155,0.00000384,-0.00000157 ,-0.00000047,-0.00000225,-0.00000445,0.00001324,-0.00004247,0.00006058 ,0.00008802,-0.00004236,-0.00020866,0.00025864,0.00033534,0.00008176,- 0.00016289,-0.00001018,0.00002290,0.00030007,-0.00007141,0.00002413,-0 .00000222,-0.00000515,-0.00001113,0.00000007,-0.00000162,0.00002899,-0 .00013146,0.00008404,-0.00005176,0.00008050,-0.00005002,-0.00000854,0. 00003869,-0.00002947,0.00000889,-0.00002352,0.00001312,0.00000941,0.00 000810,-0.00001319,0.00000750,0.00000619,0.00000532,-0.00000488,0.0000 0846,-0.00000139,-0.00157078,0.00308326,0.00112752,-0.09151198,0.05978 792,-0.06375650,0.00990803,-0.01283453,0.01355937,-0.00069540,-0.00065 189,-0.00030584,0.00009563,-0.00043515,-0.00000397,0.00024622,-0.00073 277,-0.00030135,0.00091142,-0.00068018,-0.00026633,0.00002478,-0.00009 476,0.00004695,0.00011827,0.00014263,-0.00010064,0.11076513,-0.0000094 9,-0.00000204,0.00000264,-0.00001877,0.00000175,0.00000837,-0.00000004 ,-0.00000104,0.00000213,-0.00000238,-0.00000119,-0.00000004,0.00000217 ,0.00000127,-0.00000081,-0.00000050,-0.00000114,0.00000040,0.00000077, 0.00000066,-0.00000053,0.00000025,0.,0.00000020,0.00000056,-0.00000046 ,-0.00000038,0.00001335,-0.00000287,-0.00000714,0.00001739,0.00000565, -0.00000809,0.00000291,0.00000224,-0.00000448,-0.00000172,-0.00000092, 0.00000235,0.00000336,0.00000167,-0.00000080,-0.00000190,-0.00000111,0 .00000077,-0.00000478,0.00000259,0.00000248,0.00000280,-0.00000236,-0. 00000175,0.00000459,-0.00000200,-0.00000239,-0.00000150,0.00000284,0.0 0000130,0.00000026,-0.00000009,-0.00000043,0.00000023,-0.00000017,0.00 000007,-0.00000021,0.00000022,0.00000024,-0.00001178,-0.00000281,-0.00 000510,-0.00003332,-0.00000245,-0.00000695,0.00000110,0.00000300,0.000 00751,-0.00000859,0.00000518,-0.00000107,-0.00000627,-0.00000436,0.000 00752,-0.00000016,0.00000102,0.00000045,0.00000104,-0.00000054,-0.0000 0126,0.00000062,0.00000140,-0.00000025,0.00000137,0.00000076,-0.000000 66,0.00000229,0.00000129,-0.00000003,0.00001915,-0.00000172,0.00000153 ,0.00006238,-0.00000714,-0.00001300,0.00000802,-0.00000760,-0.00000240 ,-0.00000385,0.00000489,0.00000072,0.00001224,-0.00000656,-0.00000351, -0.00000480,-0.00000065,0.00000233,-0.00002938,0.00000733,-0.00000624, 0.00002466,-0.00000934,0.00000050,0.00001812,0.00000409,0.00000356,-0. 00002653,0.00002417,0.00010712,-0.00006338,-0.00008580,-0.00008476,0.0 0001063,0.00004083,-0.00004455,0.00000425,0.00001219,0.00002332,-0.000 03296,0.00002698,-0.00001059,-0.00003035,0.00002858,-0.00001158,0.0000 0471,-0.00001440,-0.00000751,0.00000541,-0.00000506,-0.00000012,-0.000 00496,0.00000169,-0.00000281,0.00007013,-0.00002354,0.00000782,-0.0000 1616,0.00002998,-0.00007504,0.00072160,-0.00068301,-0.00077908,-0.0000 2614,-0.00007745,0.00000416,0.00026349,-0.00009006,0.00001911,0.000006 01,-0.00001791,-0.00001284,-0.00000628,0.00000618,0.00000564,0.0000059 1,-0.00010099,0.00010790,-0.00003317,0.00007548,-0.00006591,0.00000637 ,0.00001938,-0.00004968,-0.00000157,-0.00003726,0.00002999,0.00000528, 0.00000729,-0.00001208,0.00000271,0.00000019,0.00000377,0.,0.00000712, -0.00000262,-0.00050814,0.00290849,0.00091303,0.06555804,-0.14323270,0 .11284269,0.00357588,-0.00405890,0.00891370,-0.00086013,-0.00103411,0. 00009050,0.00003620,-0.00033576,0.00003180,0.00019853,-0.00018743,0.00 009644,-0.00042122,0.00004203,-0.00002664,-0.00004751,0.00000135,0.000 07000,0.00015265,0.00005305,-0.00002171,-0.06956925,0.16695814,0.00001 331,0.00000201,-0.00000387,0.00002468,0.00000061,-0.00000909,-0.000000 10,0.00000241,-0.00000117,0.00000303,0.00000253,0.00000170,-0.00000260 ,-0.00000178,0.00000078,0.00000052,0.00000092,-0.00000051,-0.00000105, -0.00000105,0.00000045,-0.00000025,-0.00000003,-0.00000009,-0.00000131 ,0.00000082,0.00000034,-0.00001840,0.00000126,0.00000816,-0.00002361,- 0.00001123,0.00000773,-0.00000447,-0.00000393,0.00000444,0.00000295,0. 00000159,-0.00000282,-0.00000438,-0.00000305,-0.00000089,0.00000218,0. 00000136,-0.00000033,0.00000778,0.00000100,-0.00000267,-0.00000521,-0. 00000009,0.00000193,-0.00000659,0.00000121,0.00000282,0.00000236,-0.00 000231,-0.00000135,-0.00000015,0.,0.00000045,-0.00000037,0.00000005,-0 .00000020,0.00000028,-0.00000055,-0.00000015,0.00002403,0.00000596,0.0 0001635,0.00006681,0.00000810,0.00003547,0.00000871,0.00001250,-0.0000 1080,0.00001522,-0.00000615,0.00000309,0.00000421,0.00000892,-0.000008 69,-0.00000210,-0.00000031,-0.00000184,-0.00000172,-0.00000115,0.00000 163,-0.00000106,-0.00000187,0.00000105,-0.00000299,-0.00000156,0.00000 067,-0.00000733,-0.00000331,-0.00000191,-0.00003527,-0.00001194,-0.000 02637,-0.00011055,-0.00001950,0.00001206,-0.00003583,-0.00000177,-0.00 000275,0.00001382,-0.00000664,0.00000167,-0.00002039,0.00000541,0.0000 0111,0.00000854,0.00000268,-0.00000210,0.00001848,0.00001154,0.0000080 8,-0.00001298,-0.00000362,-0.00000492,-0.00001588,-0.00001255,-0.00000 674,0.00006505,-0.00002522,0.00000450,0.00092804,0.00015482,0.00018622 ,0.00006537,-0.00010958,-0.00008102,0.00005324,-0.00000261,-0.00001349 ,0.00005910,0.00000913,-0.00000811,0.00006072,0.00001505,0.00002076,-0 .00000592,0.00000927,0.00002250,-0.00001562,0.00000377,-0.00000399,0.0 0000252,0.00000275,0.00000477,-0.00020823,0.00005273,0.00010212,-0.000 17448,-0.00022785,0.00004267,-0.00016910,0.00012560,0.00075181,-0.0001 1011,0.00015288,0.00002310,0.00011705,-0.00034203,0.00012085,-0.000072 29,0.00001364,0.00002808,0.00003074,-0.00000126,-0.00000097,-0.0000086 4,0.00021384,-0.00011418,0.00004669,-0.00012813,0.00008444,-0.00001485 ,-0.00007289,0.00003016,-0.00000210,0.00004663,-0.00002608,-0.00000794 ,-0.00001249,0.00001334,-0.00000674,-0.00000741,-0.00000360,0.00000195 ,-0.00000985,0.00000167,-0.00194943,0.00269495,0.00147359,-0.07188005, 0.11696729,-0.18656587,-0.00823585,0.01171746,-0.00803995,0.00037451,0 .00034253,0.00069563,-0.00063944,-0.00005243,-0.00179102,0.00024570,-0 .00034727,-0.00008150,0.00058890,0.00004741,0.00113603,-0.00011845,-0. 00003016,0.00034743,0.00018582,-0.00007691,0.00009929,0.08150568,-0.11 144461,0.19622891,0.00008385,0.00001946,-0.00002136,0.00015147,-0.0000 2201,-0.00005740,0.00001715,0.00000431,0.00001002,0.00002933,0.0000097 1,0.00001035,-0.00002237,-0.00001130,0.00000264,0.00000425,0.00000802, -0.00000138,-0.00000417,-0.00000297,0.00000220,-0.00000199,0.00000040, -0.00000025,-0.00000629,0.00000644,0.00000046,-0.00011595,0.00003258,0 .00005125,-0.00013509,-0.00003252,0.00003783,-0.00004922,-0.00001292,0 .00000508,0.00002395,0.00000359,-0.00000999,-0.00003849,-0.00001501,-0 .00000901,0.00001871,0.00000894,0.00000037,0.00004634,-0.00004060,-0.0 0001939,-0.00002540,0.00003469,0.00001215,-0.00004532,0.00002496,0.000 01883,0.00001638,-0.00003313,-0.00000959,-0.00000165,0.00000137,0.0000 0323,-0.00000406,0.00000166,-0.00000099,0.00000292,-0.00000182,-0.0000 0071,0.00012142,0.00002248,0.00008307,0.00032607,-0.00002461,0.0001494 2,0.00001151,-0.00000968,-0.00006098,0.00008241,-0.00004829,0.00002489 ,0.00003390,0.00002901,-0.00004013,-0.00001049,0.00000027,-0.00001056, -0.00000338,0.00000012,0.00000679,-0.00000300,-0.00000687,-0.00000100, -0.00001584,-0.00000713,0.00000362,-0.00000951,-0.00000733,-0.00000730 ,-0.00018893,0.00001234,-0.00011727,-0.00045748,0.00004600,0.00002381, -0.00010542,0.00006712,0.00000329,0.00004342,-0.00004741,0.00000216,-0 .00011272,0.00005795,0.00001289,0.00004318,0.00000225,-0.00001281,0.00 025955,-0.00008073,0.00008825,-0.00022577,0.00009793,-0.00008560,-0.00 016256,-0.00003411,-0.00006183,0.00029795,-0.00001967,0.00006800,-0.00 013596,-0.00049218,-0.00047711,-0.00007212,-0.00032572,0.00002679,0.00 004674,-0.00007653,-0.00009162,0.00028718,-0.00007360,-0.00001308,0.00 004217,-0.00013314,0.00010824,-0.00001380,0.00009915,0.00003057,-0.000 06043,0.00005945,-0.00002556,-0.00001051,0.00001442,0.00001445,0.00012 297,-0.00011704,-0.00014587,-0.00047367,0.00038916,-0.00010795,-0.0004 3067,0.00035380,0.00035691,0.00000420,0.00046594,-0.00016904,-0.000264 40,-0.00052402,0.00011134,-0.00013432,0.00016318,0.00007588,0.00009188 ,-0.00006385,-0.00001015,0.00062027,-0.00006192,0.00037298,-0.00048532 ,0.00000831,-0.00004996,-0.00040810,-0.00011291,-0.00026547,0.00012191 ,0.00025947,-0.00009235,0.00003429,0.00000678,-0.00002428,0.00003315,0 .00000454,0.00001618,-0.00005155,-0.00001254,0.00000556,-0.11502376,0. 03249904,0.00673904,-0.14723607,-0.00284648,-0.03247971,-0.02811922,-0 .01689568,-0.01675010,0.00292674,-0.00078450,-0.00250930,-0.01559996,0 .03029350,0.02159812,0.01242854,-0.01501518,-0.00532875,-0.00391013,-0 .00281992,0.00389036,-0.00079106,-0.00021250,0.00161606,-0.00476874,-0 .00095172,0.00148975,-0.01593952,-0.01763703,-0.01781257,0.29186487,-0 .00001009,0.00001148,0.00000669,-0.00000346,-0.00004154,-0.00001283,0. 00001305,-0.00001733,-0.00000123,0.00000740,-0.00001876,-0.00001533,-0 .00000786,0.00000216,0.00000111,0.00000082,0.00000516,0.00000354,0.000 00242,0.00000508,0.00000071,-0.00000193,-0.00000008,-0.00000132,0.0000 0352,-0.00000090,0.,0.00001031,0.00004020,0.00000844,0.00001574,0.0000 5559,0.00000228,-0.00000807,0.00001943,-0.00000335,-0.00000312,-0.0000 0815,0.00000030,-0.00000331,0.00001564,0.00001392,0.00000309,-0.000002 34,-0.00000219,-0.00002014,-0.00008602,-0.00000841,0.00002229,0.000065 73,0.00000486,0.00000442,0.00002960,0.00000435,-0.00000149,-0.00003325 ,-0.00000626,-0.00000373,0.00000220,0.00000173,-0.00000141,0.00000317, 0.00000204,0.00000156,0.00000373,-0.00000207,-0.00004530,-0.00001981,- 0.00003947,-0.00007649,-0.00007461,-0.00011084,-0.00008418,-0.00015273 ,-0.00001888,-0.00002024,-0.00001948,0.00000687,0.00001889,-0.00003979 ,0.00000715,0.00000639,-0.00000049,0.00000286,0.00000314,0.00001297,-0 .00000227,0.00000576,0.00000455,-0.00001001,0.00000561,0.00000392,0.00 000077,0.00003414,0.00001562,0.00000566,0.00003662,0.00012935,0.000107 81,0.00010532,0.00024570,0.00001128,0.00017365,0.00014367,0.00005027,- 0.00006007,-0.00002488,-0.00001873,0.00002094,0.00004907,0.00002425,-0 .00002039,-0.00002517,-0.00000816,0.00019337,-0.00023126,0.00003243,-0 .00019806,0.00017639,-0.00004036,-0.00008220,0.00007720,-0.00000779,-0 .00004074,-0.00007377,-0.00078522,-0.00228306,-0.00138535,0.00071628,0 .00006045,-0.00012087,-0.00019589,-0.00029295,-0.00016681,0.00003663,0 .00000503,-0.00027628,0.00017478,-0.00000338,-0.00026582,0.00022832,-0 .00002767,0.00022584,0.00006384,0.00010058,0.00005519,0.00001528,0.000 00313,-0.00000942,0.00000641,-0.00002460,0.00012215,0.00012829,0.00107 118,0.00184176,0.00024446,0.00409895,0.00151048,0.00071227,0.00039966, 0.00051650,0.00022482,-0.00062095,-0.00056501,-0.00036790,0.00027725,0 .00018729,0.00003336,-0.00014218,-0.00008245,-0.00002991,0.00064098,-0 .00107463,0.00073478,-0.00062058,0.00069255,-0.00030814,-0.00026473,0. 00036064,-0.00024887,0.00010759,-0.00007051,-0.00005490,0.00005435,0.0 0003278,-0.00008120,0.00008952,0.00005745,0.00005482,-0.00005831,0.000 04113,0.00001270,0.05612415,-0.15985734,-0.05642059,-0.03618931,-0.070 29503,-0.01127838,-0.02312171,-0.01005135,-0.01588981,0.00161448,-0.00 651798,0.00004285,0.00558246,-0.00220901,-0.00750309,0.00772450,-0.022 20370,-0.01689945,-0.00436644,-0.00236182,0.00292696,-0.00132120,0.000 28526,-0.00049514,0.00070790,0.00108277,0.00065829,0.00051298,0.007753 53,-0.00129203,-0.01966243,0.34433007,-0.00002298,0.00000248,0.0000070 1,-0.00002601,-0.00001858,-0.00000603,-0.00000580,-0.00000963,-0.00002 216,-0.00000666,-0.00001405,-0.00001937,0.00000162,0.00000351,0.000003 45,-0.00000026,0.00000260,0.00000209,0.00000103,0.00000182,0.00000147, -0.00000103,-0.00000024,-0.00000206,0.00000428,-0.00000322,0.00000179, 0.00002858,0.00001403,0.00000298,0.00002815,0.00002911,0.00001402,0.00 002009,0.00001170,0.00002031,-0.00001324,-0.00000280,-0.00000617,0.000 01157,0.00001379,0.00002192,-0.00000288,-0.00000328,-0.00000614,-0.000 02148,-0.00003335,-0.00000521,0.00001798,0.00002375,0.00000422,0.00001 283,0.00000878,0.00000228,-0.00000518,-0.00000781,-0.00000458,-0.00000 267,0.00000041,0.00000117,0.00000154,0.00000156,0.00000176,-0.00000055 ,0.00000255,-0.00000246,-0.00007224,-0.00001634,-0.00006857,-0.0001626 9,-0.00002813,-0.00016617,-0.00005167,-0.00008129,0.00000415,-0.000033 91,0.00000101,-0.00001895,0.00001545,-0.00002197,-0.00000229,0.0000134 2,-0.00000401,0.00000920,-0.00000231,0.00000781,0.00000002,0.00000184, 0.00000036,-0.00000122,0.00001004,0.00000405,0.00000044,0.00001660,0.0 0000756,0.00000806,0.00008824,0.00007341,0.00015847,0.00017069,0.00011 448,0.00005562,0.00013649,0.00005451,0.00003837,-0.00004399,0.00000619 ,-0.00001645,0.00004113,0.00001213,0.00002575,-0.00002124,-0.00001313, -0.00000800,0.00004347,-0.00010832,-0.00002133,-0.00004932,0.00007236, 0.00003634,-0.00000347,0.00005585,0.00002941,-0.00028325,-0.00018672,- 0.00097493,-0.00186561,-0.00082995,0.00111240,0.00038352,0.00017603,-0 .00078649,-0.00014373,-0.00014609,0.00008463,-0.00007110,-0.00012334,0 .00013135,0.00006251,-0.00009059,0.00012457,0.00000736,0.00007057,0.00 010050,0.00015567,-0.00001200,0.00004202,0.00004858,-0.00002900,0.0000 1221,-0.00017482,0.00019045,0.00017628,0.00115999,0.00096202,0.0006441 4,0.00473414,-0.00069988,0.00146784,-0.00002708,0.00020926,0.00088738, 0.00007195,-0.00045217,-0.00071879,0.00014462,0.00002744,0.00011536,-0 .00011822,-0.00001130,-0.00002194,-0.00004949,-0.00036020,-0.00009021, -0.00000343,0.00026288,0.00007838,0.00012385,0.00027008,0.00017977,-0. 00000624,-0.00017431,-0.00005845,0.00001052,-0.00001197,-0.00002894,0. 00004482,0.00004091,0.00003599,-0.00001100,0.00003194,0.00000992,0.018 68969,-0.06026186,-0.09596837,-0.05191683,-0.00281610,-0.08040096,0.00 319657,0.00091243,0.00540057,-0.00116163,-0.00403430,-0.00299737,0.010 18400,-0.01269895,-0.01242302,0.01402878,-0.03060971,-0.01314228,0.001 53665,0.00075921,0.00006153,0.00212637,-0.00018777,0.00141928,0.004174 42,0.00082842,0.00007329,-0.02798810,-0.02082842,-0.01710641,0.0256502 6,0.15583009,0.21535774,0.00010063,0.00001931,-0.00002639,0.00017443,- 0.00001495,-0.00005951,0.00002067,0.00000917,0.00001980,0.00003440,0.0 0001810,0.00002017,-0.00002421,-0.00001399,0.00000132,0.00000494,0.000 00763,-0.00000257,-0.00000503,-0.00000436,0.00000184,-0.00000160,0.000 00074,0.00000064,-0.00000828,0.00000842,-0.00000018,-0.00013768,0.0000 2758,0.00005424,-0.00015794,-0.00004881,0.00003728,-0.00006147,-0.0000 1964,-0.00000254,0.00003122,0.00000529,-0.00000834,-0.00004713,-0.0000 2342,-0.00001957,0.00002191,0.00001159,0.00000291,0.00006080,-0.000023 67,-0.00001864,-0.00003631,0.00002214,0.00001137,-0.00005486,0.0000210 6,0.00001935,0.00001984,-0.00002937,-0.00000805,-0.00000044,0.00000110 ,0.00000292,-0.00000473,0.00000102,-0.00000198,0.00000302,-0.00000316, 0.00000024,0.00015483,0.00003035,0.00011140,0.00039179,-0.00001733,0.0 0020909,0.00003180,0.00002025,-0.00006332,0.00010008,-0.00004916,0.000 03017,0.00003244,0.00004118,-0.00004351,-0.00001486,0.00000165,-0.0000 1368,-0.00000273,-0.00000272,0.00000751,-0.00000463,-0.00000800,0.0000 0025,-0.00002028,-0.00000886,0.00000386,-0.00001418,-0.00001049,-0.000 00948,-0.00023002,-0.00001428,-0.00017521,-0.00052768,0.00001192,0.000 00834,-0.00015387,0.00004548,-0.00001044,0.00006031,-0.00004656,0.0000 0762,-0.00013490,0.00005390,0.00000498,0.00005503,0.00000881,-0.000010 71,0.00026739,-0.00004208,0.00010414,-0.00022643,0.00007657,-0.0001036 1,-0.00017571,-0.00006081,-0.00007825,0.00037047,0.00010243,0.00028932 ,0.00093485,-0.00050065,-0.00010857,0.00003825,-0.00023432,0.00004725, 0.00009418,-0.00009663,-0.00006589,0.00030044,-0.00003897,-0.00007980, 0.00002753,-0.00008849,0.00005022,-0.00001016,0.00006661,0.00000537,-0 .00006131,0.00005706,-0.00002781,-0.00002159,0.00002668,0.00001237,-0. 00007906,0.00000784,0.00006774,-0.00070083,0.00028741,-0.00030822,-0.0 0073083,0.00113917,0.00013910,-0.00011384,0.00033521,-0.00014911,-0.00 000015,-0.00035697,0.00018463,-0.00019022,0.00014873,0.00005940,0.0001 2980,-0.00005854,0.00000333,0.00062819,-0.00000547,0.00047392,-0.00047 129,-0.00005745,-0.00015663,-0.00047213,-0.00017312,-0.00034580,0.0001 4254,0.00031743,-0.00006038,0.00004006,0.00003327,-0.00001503,0.000018 68,-0.00000529,-0.00000246,-0.00005102,-0.00001571,0.00000118,0.000962 64,-0.00327276,-0.00198191,-0.14352340,0.07040448,0.06189682,-0.017688 92,0.02538490,0.02586913,-0.00384716,-0.00609804,-0.00267771,-0.000347 50,-0.00182670,-0.00059311,-0.00019817,0.00005487,0.00005557,0.0002387 3,-0.00057775,-0.00032927,0.00021538,0.00025368,0.00070294,0.00014177, 0.00041089,-0.00000291,-0.00737613,0.01470707,0.00994469,0.02265604,-0 .00556395,-0.00119599,0.16853720,-0.00006420,-0.00000324,0.00001972,-0 .00010559,-0.00002079,0.00002747,-0.00000143,-0.00001851,-0.00001123,- 0.00001419,-0.00002294,-0.00002186,0.00000871,0.00000928,-0.00000036,- 0.00000236,-0.00000100,0.00000412,0.00000494,0.00000601,-0.00000071,-0 .00000036,-0.00000027,-0.00000115,0.00000751,-0.00000542,-0.00000012,0 .00008594,0.00001173,-0.00002647,0.00010530,0.00006769,-0.00002229,0.0 0002862,0.00002555,-0.00000270,-0.00001958,-0.00000866,0.00000594,0.00 002350,0.00002400,0.00002027,-0.00000957,-0.00000840,-0.00000322,-0.00 004475,-0.00004290,0.00000465,0.00003382,0.00002974,-0.00000361,0.0000 3201,0.00000771,-0.00000785,-0.00001128,-0.00000448,0.00000081,-0.0000 0185,0.00000082,-0.00000062,0.00000154,0.00000135,0.00000220,-0.000000 70,0.00000414,-0.00000111,-0.00013094,-0.00003376,-0.00009740,-0.00031 158,-0.00004951,-0.00021037,-0.00006537,-0.00010008,0.00003339,-0.0000 7472,0.00001450,-0.00001545,-0.00000686,-0.00005053,0.00003271,0.00001 328,-0.00000065,0.00001074,0.00000430,0.00000913,-0.00000643,0.0000065 7,0.00000826,-0.00000620,0.00001630,0.00000728,-0.00000234,0.00003331, 0.00001665,0.00000902,0.00017437,0.00009679,0.00018041,0.00045431,0.00 013893,-0.00001399,0.00019930,0.00005527,0.00003438,-0.00007356,0.0000 1619,-0.00001417,0.00009546,-0.00000195,0.00001169,-0.00004529,-0.0000 2176,0.00000192,-0.00002432,-0.00014186,-0.00003973,0.00000018,0.00008 312,0.00003793,0.00004938,0.00009448,0.00004215,-0.00030848,-0.0000768 4,-0.00052568,-0.00225858,-0.00047251,0.00027562,-0.00005216,0.0001896 4,0.00009597,-0.00024968,-0.00003743,0.00004612,-0.00022600,-0.0001106 1,0.00013705,-0.00007072,-0.00008104,0.00004868,0.00000888,0.00003263, -0.00001841,0.00008514,-0.00000323,0.00002404,0.00000836,-0.00002652,- 0.00000925,0.00018678,0.00000641,-0.00005277,0.00101487,0.00083548,0.0 0024352,0.00260051,-0.00049613,-0.00073150,0.00038762,-0.00012018,-0.0 0001625,-0.00043682,0.00033210,-0.00015231,0.00031030,-0.00000094,-0.0 0005009,-0.00016516,-0.00001054,-0.00002021,-0.00009952,-0.00083494,0. 00015418,-0.00002163,0.00060051,-0.00017534,0.00015197,0.00041362,0.00 008606,-0.00003134,-0.00039321,0.00001545,0.00002135,0.00001112,-0.000 06445,0.00007040,0.00005478,0.00005115,-0.00000517,0.00006946,0.000012 33,-0.00742384,0.00327677,-0.00205407,0.09976697,-0.17561630,-0.055205 39,0.00436315,0.00025194,-0.00348477,-0.00075793,-0.00067269,0.0013515 4,-0.00129001,-0.00019686,0.00067869,0.00107561,-0.00241927,-0.0013498 5,-0.00019382,0.00066590,-0.00021368,-0.00002558,-0.00018510,0.0000541 8,0.00057931,0.00019855,-0.00016136,0.02204482,-0.02618312,-0.01771364 ,0.00769636,-0.04037433,-0.03489555,-0.13867642,0.52676835,-0.00004439 ,-0.00000478,0.00001197,-0.00006874,-0.00000514,0.00001338,-0.00001234 ,-0.00000810,-0.00002356,-0.00001608,-0.00001411,-0.00001963,0.0000090 1,0.00000643,0.00000231,-0.00000192,-0.00000080,0.00000169,0.00000192, 0.00000202,0.00000061,-0.00000008,-0.00000044,-0.00000165,0.00000529,- 0.00000496,0.00000145,0.00005906,-0.00000171,-0.00001380,0.00006433,0. 00002907,0.00000035,0.00003481,0.00001210,0.00001763,-0.00001854,-0.00 000240,-0.00000221,0.00002284,0.00001574,0.00002187,-0.00000869,-0.000 00566,-0.00000591,-0.00003046,-0.00000910,0.00000218,0.00002084,0.0000 0469,-0.00000075,0.00002414,-0.00000239,-0.00000413,-0.00000910,0.0000 0568,-0.00000038,-0.00000133,-0.00000019,-0.00000016,0.00000251,0.0000 0044,0.00000157,-0.00000130,0.00000230,-0.00000150,-0.00009685,-0.0000 1934,-0.00008227,-0.00022822,-0.00000617,-0.00017577,-0.00003245,-0.00 003925,0.00002680,-0.00005156,0.00001431,-0.00002401,0.00000036,-0.000 02278,0.00000924,0.00001388,-0.00000413,0.00001063,-0.00000120,0.00000 462,-0.00000188,0.00000216,0.00000194,0.00000029,0.00001284,0.00000448 ,-0.00000111,0.00001000,0.00000630,0.00000801,0.00013181,0.00004121,0. 00015892,0.00028559,0.00003294,0.00003248,0.00011237,0.00000565,0.0000 2259,-0.00003943,0.00001838,-0.00001099,0.00006650,-0.00001184,0.00001 461,-0.00002876,-0.00000935,-0.00000171,-0.00007342,-0.00004274,-0.000 05544,0.00005925,0.00001148,0.00007376,0.00006203,0.00005377,0.0000504 2,-0.00029596,-0.00014047,-0.00053106,-0.00080630,0.00023890,0.0003030 3,0.00004919,0.00009017,-0.00026596,-0.00007730,0.00001626,0.00002402, -0.00015011,-0.00002124,0.00007312,0.00000627,0.00001269,0.00000241,0. 00000315,0.00000553,0.00004471,0.00006488,-0.00003186,0.00002642,0.000 03521,-0.00002814,0.00000056,-0.00002803,0.00005089,0.00003288,0.00075 457,-0.00001622,0.00044041,0.00098050,-0.00039063,0.00069190,0.0000378 1,-0.00002390,0.00036318,-0.00003234,-0.00005652,-0.00030415,0.0001208 7,-0.00005091,0.00003153,-0.00009453,0.00002102,-0.00001602,-0.0004582 4,-0.00003382,-0.00050472,0.00034741,0.00004831,0.00020733,0.00032382, 0.00020050,0.00036758,-0.00009327,-0.00025773,-0.00005250,-0.00002751, -0.00003270,0.00001344,0.00001438,0.00002394,0.00001674,0.00002647,0.0 0002357,0.00001412,-0.00486295,-0.00053399,-0.00034859,0.04769644,-0.0 1635691,-0.13108130,0.02069359,-0.01786120,-0.01756828,0.00299439,0.00 309440,0.00157098,-0.00114517,0.00091471,-0.00077399,0.00059225,-0.001 34903,-0.00067295,0.00174733,0.00037842,-0.00106555,-0.00010023,-0.000 11697,0.00006455,0.00028906,-0.00016972,0.00004731,-0.01008883,0.00993 480,0.01553542,0.01006618,-0.03723574,-0.01808017,-0.08396949,-0.12944 205,0.37590624,-0.00004210,-0.00001050,0.00001021,-0.00007303,0.000014 89,0.00002669,-0.00001280,0.00000006,-0.00000997,-0.00001696,-0.000004 84,-0.00000661,0.00001193,0.00000587,-0.00000042,-0.00000236,-0.000004 14,0.00000023,0.00000145,0.00000089,-0.00000077,0.00000101,-0.00000048 ,-0.00000014,0.00000278,-0.00000365,0.00000029,0.00005789,-0.00001957, -0.00002425,0.00006308,0.00000947,-0.00001463,0.00002976,0.00000420,0. 00000385,-0.00001338,-0.00000060,0.00000284,0.00002222,0.00000764,0.00 000694,-0.00001071,-0.00000464,-0.00000117,-0.00002473,0.00002489,0.00 000971,0.00001277,-0.00002029,-0.00000558,0.00002430,-0.00001434,-0.00 000928,-0.00000885,0.00001800,0.00000437,0.00000064,-0.00000083,-0.000 00151,0.00000237,-0.00000091,0.00000065,-0.00000154,0.00000078,0.00000 006,-0.00005308,-0.00000795,-0.00003827,-0.00013551,0.00002796,-0.0000 6313,-0.00000267,0.00001327,0.00002606,-0.00003759,0.00002444,-0.00001 284,-0.00001668,-0.00001021,0.00001541,0.00000520,-0.00000133,0.000004 97,0.00000018,-0.00000059,-0.00000246,0.00000096,0.00000224,0.00000140 ,0.00000730,0.00000316,-0.00000143,-0.00000251,0.00000143,0.00000330,0 .00008348,-0.00001931,0.00005362,0.00016523,-0.00004526,0.00000393,0.0 0003530,-0.00003900,-0.00000238,-0.00001514,0.00002093,-0.00000106,0.0 0005218,-0.00002987,-0.00000559,-0.00002000,0.00000067,0.00000539,-0.0 0015293,0.00006633,-0.00005240,0.00013493,-0.00007059,0.00005464,0.000 09051,0.00000908,0.00003586,-0.00010022,-0.00002418,-0.00003142,0.0001 2459,0.00036755,0.00006755,0.00000669,0.00005346,-0.00008436,0.0000172 2,0.00006085,0.00002881,-0.00010774,0.00004229,0.00000230,0.00001395,0 .00006309,-0.00004148,-0.00000066,-0.00003158,0.00001120,0.00001198,-0 .00003098,0.00000887,0.00000980,-0.00000575,-0.00000404,-0.00004753,0. 00000577,0.00000124,0.00010968,-0.00034649,0.00009777,-0.00025658,-0.0 0027557,0.00034975,-0.00004809,-0.00009567,0.00012001,0.00010397,0.000 00671,-0.00008011,0.00002104,-0.00007662,-0.00001659,-0.00002977,0.000 03463,0.00000308,-0.00036064,0.00032174,-0.00038991,0.00030561,-0.0002 2216,0.00018325,0.00024333,-0.00003825,0.00020889,-0.00008167,-0.00001 330,0.00000301,-0.00004413,-0.00002623,0.00005301,-0.00004713,-0.00002 063,-0.00002673,0.00003764,-0.00002887,-0.00000137,0.00014924,-0.00052 746,-0.00098625,-0.00584492,0.02582768,-0.01697582,-0.00326914,0.00523 592,-0.00195829,0.00086637,0.00048897,0.00053907,0.00017041,0.00038957 ,-0.00076483,0.00005364,-0.00005030,-0.00001209,0.00034245,-0.00055438 ,0.00032664,0.00001638,0.00005113,-0.00003012,-0.00006591,-0.00028574, 0.00006813,-0.00303522,0.00553818,0.00408480,0.00027667,-0.00132728,0. 00085941,-0.01972187,0.01956818,0.00904555,0.03110625,0.00002009,0.000 00081,-0.00000632,0.00003358,0.00000701,-0.00000966,-0.00000036,0.0000 0623,0.00000236,0.00000403,0.00000773,0.00000625,-0.00000245,-0.000002 96,0.00000040,0.00000086,0.00000049,-0.00000155,-0.00000173,-0.0000021 3,0.00000044,0.00000013,0.00000013,0.00000026,-0.00000222,0.00000158,0 .00000017,-0.00002691,-0.00000429,0.00000888,-0.00003357,-0.00002171,0 .00000901,-0.00000818,-0.00000871,0.00000246,0.00000591,0.00000295,-0. 00000230,-0.00000703,-0.00000784,-0.00000546,0.00000295,0.00000292,0.0 0000050,0.00001351,0.00001528,-0.00000144,-0.00001047,-0.00001077,0.00 000123,-0.00000943,-0.00000321,0.00000249,0.00000310,0.00000229,-0.000 00030,0.00000058,-0.00000032,0.00000022,-0.00000025,-0.00000045,-0.000 00065,0.00000010,-0.00000129,0.00000025,0.00003829,0.00001005,0.000026 88,0.00008989,0.00001429,0.00005593,0.00001768,0.00002697,-0.00000968, 0.00002195,-0.00000392,0.00000369,0.00000375,0.00001581,-0.00001171,-0 .00000339,-0.00000032,-0.00000288,-0.00000122,-0.00000227,0.00000212,- 0.00000223,-0.00000279,0.00000190,-0.00000462,-0.00000204,0.00000085,- 0.00000897,-0.00000486,-0.00000208,-0.00005141,-0.00002672,-0.00004802 ,-0.00012888,-0.00003486,0.00000544,-0.00005396,-0.00001510,-0.0000089 4,0.00002001,-0.00000413,0.00000346,-0.00002814,0.00000041,-0.00000232 ,0.00001369,0.00000691,-0.00000103,0.00001195,0.00004161,0.00001142,-0 .00000498,-0.00002427,-0.00000947,-0.00001740,-0.00002921,-0.00001167, 0.00009589,0.00003359,0.00014736,0.00043316,0.00004618,-0.00010355,0.0 0001208,-0.00003658,-0.00000438,0.00005761,0.00000456,-0.00001635,0.00 006331,0.00002330,-0.00004267,0.00000799,0.00000575,-0.00001409,-0.000 00241,-0.00000710,-0.00000049,-0.00002063,0.00000188,-0.00000583,-0.00 000317,0.00000828,0.00000213,-0.00001534,-0.00001261,0.00000233,-0.000 26589,-0.00013575,-0.00008933,-0.00052924,0.00007540,-0.00005566,-0.00 008418,0.00001373,-0.00000808,0.00007676,-0.00002791,0.00003512,-0.000 07574,0.00000348,0.00001294,0.00004407,0.00000145,0.00000481,0.0000547 4,0.00020832,-0.00002864,-0.00003331,-0.00018949,0.00004891,-0.0000567 9,-0.00011705,-0.00003006,0.00002126,0.00016557,-0.00001355,-0.0000054 2,0.00000440,0.00002630,-0.00002559,-0.00001397,-0.00002342,-0.0000008 1,-0.00002694,-0.00000438,0.00046815,-0.00076832,-0.00097576,0.0119044 5,-0.03662594,0.01767321,-0.00016821,0.00176273,0.00062168,0.00028518, -0.00121002,-0.00039070,0.00033016,-0.00007200,0.00001858,-0.00004291, 0.00017934,0.00012464,0.00001290,-0.00062502,0.00028031,0.00004702,0.0 0013721,-0.00001439,-0.00013660,-0.00003226,0.00003109,0.00148812,-0.0 0072519,-0.00280793,-0.00028473,0.00187182,0.00151498,0.04126873,-0.28 584687,0.19110125,-0.05232459,0.32282192,0.00001340,0.00000200,-0.0000 0326,0.00001998,-0.00000045,-0.00000282,0.00000622,0.00000164,0.000010 99,0.00000638,0.00000395,0.00000741,-0.00000339,-0.00000194,-0.0000013 6,0.00000066,0.00000024,-0.00000024,-0.00000024,-0.00000011,-0.0000004 7,0.,0.00000018,0.00000073,-0.00000159,0.00000186,-0.00000080,-0.00001 777,0.00000261,0.00000324,-0.00001791,-0.00000528,-0.00000292,-0.00001 382,-0.00000236,-0.00001009,0.00000655,-0.00000020,0.00000214,-0.00000 852,-0.00000476,-0.00000880,0.00000309,0.00000177,0.00000283,0.0000089 2,-0.00000182,-0.00000040,-0.00000562,0.00000214,-0.00000006,-0.000007 63,0.00000242,0.00000089,0.00000299,-0.00000369,0.00000030,0.00000037, 0.00000020,0.00000001,-0.00000104,0.,-0.00000048,0.00000055,-0.0000005 6,0.00000053,0.00003045,0.00000533,0.00002685,0.00006783,-0.00000375,0 .00005573,0.00000583,0.00000375,-0.00000889,0.00001562,-0.00000478,0.0 0000898,-0.00000068,0.00000419,-0.00000025,-0.00000445,0.00000172,-0.0 0000357,0.00000106,-0.00000092,0.00000015,-0.00000024,-0.00000002,-0.0 0000090,-0.00000408,-0.00000106,0.00000028,-0.00000015,-0.00000071,-0. 00000229,-0.00004100,-0.00000690,-0.00005093,-0.00008218,0.00000561,-0 .00001372,-0.00002573,0.00000621,-0.00000540,0.00000901,-0.00000691,0. 00000273,-0.00001992,0.00000583,-0.00000497,0.00000797,0.00000155,0.00 000096,0.00003413,0.00000374,0.00002252,-0.00002961,0.00000447,-0.0000 3166,-0.00002464,-0.00001507,-0.00001976,0.00007797,0.00003552,0.00010 888,0.00008453,-0.00013659,-0.00004238,-0.00001031,-0.00002939,0.00006 860,0.00000447,-0.00001491,-0.00000298,0.00004791,-0.00000758,-0.00000 651,0.00000236,-0.00001709,0.00001552,-0.00000160,0.00000852,-0.000010 05,-0.00001323,0.00001346,-0.00000764,-0.00000980,0.00000748,0.0000001 9,0.00001023,-0.00000812,-0.00000372,-0.00015312,0.00011075,-0.0001125 0,-0.00003905,0.00024607,-0.00019371,0.00001018,0.00003159,-0.00009517 ,-0.00002538,-0.00000587,0.00006676,-0.00001980,0.00002520,-0.00001136 ,0.00002125,-0.00001157,0.00000508,0.00020795,-0.00008845,0.00026909,- 0.00016342,0.00007897,-0.00013157,-0.00013309,-0.00003801,-0.00016713, 0.00004793,0.00003801,0.00006224,0.00002553,0.00001721,-0.00003002,0.0 0000517,0.00000032,0.00000284,-0.00001595,0.00000679,-0.00001144,-0.00 069668,-0.00013117,-0.00088944,0.00237763,-0.01882948,0.01658843,0.004 47389,-0.00496594,-0.00023743,0.00026143,0.00059261,-0.00016840,-0.000 11487,-0.00009648,0.00053129,0.00011185,-0.00031304,-0.00017157,-0.000 92650,0.00096006,-0.00019537,-0.00001918,-0.00024696,-0.00037742,0.000 04030,0.00015249,-0.00002719,0.00193935,-0.00115883,-0.00023010,0.0006 6720,-0.00180378,-0.00228956,-0.01372207,0.23400847,-0.21817051,0.0071 1948,-0.20898158,0.20730796,0.00007919,0.00001837,-0.00002018,0.000143 70,-0.00002277,-0.00005515,0.00001774,0.00000246,0.00000879,0.00002854 ,0.00001056,0.00000971,-0.00002121,-0.00001114,0.00000256,0.00000489,0 .00000819,-0.00000085,-0.00000393,-0.00000301,0.00000211,-0.00000199,0 .00000074,-0.00000035,-0.00000573,0.00000611,0.00000049,-0.00010965,0. 00003212,0.00004901,-0.00012659,-0.00002616,0.00003517,-0.00004871,-0. 00001167,0.00000626,0.00002231,0.00000346,-0.00001062,-0.00003758,-0.0 0001484,-0.00000856,0.00001862,0.00000892,0.00000033,0.00004391,-0.000 03670,-0.00001859,-0.00002374,0.00003050,0.00001153,-0.00004263,0.0000 2275,0.00001805,0.00001507,-0.00002932,-0.00000895,-0.00000156,0.00000 131,0.00000297,-0.00000360,0.00000161,-0.00000087,0.00000242,-0.000001 58,-0.00000067,0.00010982,0.00001826,0.00007840,0.00029364,-0.00003750 ,0.00013442,0.00000291,-0.00002560,-0.00006058,0.00007266,-0.00004370, 0.00002529,0.00003369,0.00002464,-0.00003655,-0.00001105,0.00000226,-0 .00000994,-0.00000303,0.00000153,0.00000604,-0.00000261,-0.00000554,-0 .00000164,-0.00001440,-0.00000595,0.00000360,-0.00000005,-0.00000562,- 0.00000800,-0.00017434,0.00003058,-0.00010655,-0.00041120,0.00008911,0 .00001539,-0.00007178,0.00007263,0.00000830,0.00003135,-0.00003939,0.0 0000179,-0.00010220,0.00005527,0.00001287,0.00003908,0.00000134,-0.000 01258,0.00028552,-0.00011045,0.00009800,-0.00025532,0.00012186,-0.0001 0542,-0.00017306,-0.00002611,-0.00006721,0.00030095,-0.00002265,-0.000 06120,-0.00036004,-0.00098243,-0.00005658,0.00006116,-0.00010079,0.000 05965,-0.00003212,-0.00014802,-0.00006819,0.00028050,-0.00011451,0.000 05456,0.00002686,-0.00021098,0.00022013,0.00000069,0.00007241,-0.00001 127,-0.00000717,0.00006684,-0.00001041,-0.00001464,0.00000841,0.000013 79,0.00003428,0.00004072,0.00002987,-0.00031198,0.00086317,0.00006646, 0.00116442,0.00054252,0.00060140,0.00007811,0.00025416,-0.00013653,-0. 00017632,-0.00013328,0.00009737,-0.00005811,0.00015566,0.00007362,0.00 005914,-0.00006553,-0.00001538,0.00089784,-0.00047288,0.00072224,-0.00 067155,0.00031609,-0.00018232,-0.00050313,-0.00000331,-0.00041341,0.00 019249,0.00016736,-0.00010091,0.00008411,0.00003383,-0.00013728,0.0001 1871,0.00004510,0.00008824,-0.00008722,0.00004772,0.00001207,-0.000595 27,0.00145175,0.00063847,0.00611508,-0.01825370,0.00910063,-0.09405879 ,0.03129495,0.01260186,-0.00179337,0.00774391,-0.00221066,0.00004103,0 .00009986,0.00111775,0.00005597,-0.00007540,-0.00009355,-0.00267718,0. 03681423,-0.00650743,0.00121158,-0.00060349,0.00148763,0.00009439,0.00 043034,-0.00017233,-0.00234255,-0.00109596,0.00236974,0.00093250,-0.00 084286,-0.00077014,0.00119539,-0.00672038,0.00371092,-0.00261492,-0.00 175300,0.00026068,0.23593807,-0.00010316,-0.00000742,0.00003210,-0.000 18306,-0.00002932,0.00006028,0.00000618,-0.00002976,0.00000169,-0.0000 1870,-0.00003261,-0.00002296,0.00001433,0.00001439,-0.00000459,-0.0000 0390,-0.00000431,0.00000758,0.00000947,0.00001060,-0.00000326,0.000000 24,0.00000002,-0.00000032,0.00001126,-0.00000674,-0.00000222,0.0001402 0,0.00001409,-0.00005341,0.00018188,0.00010883,-0.00005592,0.00003366, 0.00004299,-0.00002817,-0.00002693,-0.00001565,0.00001722,0.00003185,0 .00003413,0.00001685,-0.00001422,-0.00001328,0.00000103,-0.00006449,-0 .00005819,0.00001162,0.00004901,0.00003885,-0.00000941,0.00004763,0.00 000922,-0.00001583,-0.00001617,-0.00000246,0.00000460,-0.00000154,0.00 000107,-0.00000187,0.00000182,0.00000144,0.00000272,-0.00000109,0.0000 0598,-0.00000043,-0.00020392,-0.00005273,-0.00013994,-0.00052982,-0.00 009590,-0.00030691,-0.00007454,-0.00011671,0.00007114,-0.00011799,0.00 002903,-0.00002604,-0.00002568,-0.00008012,0.00006821,0.00001848,0.000 00337,0.00001588,0.00000902,0.00000920,-0.00001233,0.00001072,0.000014 96,-0.00000839,0.00002456,0.00001148,-0.00000541,0.00005571,0.00002653 ,0.00001211,0.00028796,0.00012872,0.00024441,0.00083588,0.00016394,-0. 00006146,0.00027759,0.00004986,0.00003610,-0.00010353,0.00003594,-0.00 001619,0.00015474,-0.00001830,0.00000541,-0.00007041,-0.00003184,0.000 00992,-0.00007820,-0.00018403,-0.00005261,0.00004559,0.00010467,0.0000 3383,0.00009887,0.00013688,0.00005245,-0.00076903,-0.00018059,-0.00069 441,-0.00299181,0.00034519,0.00069421,-0.00003247,0.00035626,-0.000062 92,-0.00028462,0.00001865,0.00013532,-0.00042589,-0.00003259,0.0001489 8,-0.00010014,0.00019285,-0.00015207,0.00002462,-0.00002059,-0.0000063 2,0.00012887,-0.00003614,0.00003470,0.00002737,-0.00004797,-0.00001554 ,0.00007647,0.00001772,-0.00007524,0.00165694,0.00046045,0.00021802,0. 00217945,-0.00131073,0.00052961,0.00037012,-0.00034306,0.00021013,-0.0 0013997,0.00039228,-0.00035489,0.00039301,-0.00008338,-0.00009237,-0.0 0023264,0.00001414,-0.00000762,-0.00043716,-0.00162631,0.00064939,0.00 006577,0.00150090,-0.00069608,0.00025064,0.00074758,-0.00005274,-0.000 00233,-0.00119003,0.00032057,0.00012437,0.00003410,-0.00030490,0.00021 139,0.00012389,0.00018595,-0.00002509,0.00026509,-0.00001036,0.0012092 6,0.00130062,-0.00002840,0.00348612,-0.02493180,0.01181559,0.05736049, -0.19643033,0.00914019,0.00684598,-0.04808643,0.00434286,0.00167991,-0 .00030885,-0.00898453,-0.00000109,-0.00008213,-0.00007362,0.01326704,- 0.01845447,0.00859679,0.00003366,0.00206910,0.00280063,-0.00028769,-0. 00317339,0.00056392,-0.00202355,0.00050069,0.00079304,-0.00284447,-0.0 0006409,-0.00061601,-0.00038802,-0.00077857,0.00091300,0.00060255,-0.0 0072277,-0.00044222,-0.01720592,0.34957917,0.00002411,0.00000658,-0.00 000690,0.00005395,-0.00000941,-0.00002947,-0.00000325,0.00000026,-0.00 001765,0.00000469,0.00000077,-0.00000645,-0.00000591,-0.00000339,0.000 00422,0.00000194,0.00000452,-0.00000033,-0.00000245,-0.00000225,0.0000 0223,-0.00000119,0.00000009,-0.00000149,-0.00000078,0.00000025,0.00000 208,-0.00003510,0.00001130,0.00002474,-0.00004868,-0.00001202,0.000030 58,-0.00000132,-0.00000458,0.00002618,0.00000029,0.00000332,-0.0000119 7,-0.00000638,-0.00000164,0.00001046,0.00000527,0.00000248,-0.00000493 ,0.00001063,-0.00001133,-0.00001012,-0.00000510,0.00000867,0.00000728, -0.00001129,0.00000653,0.00000905,0.00000328,-0.00000786,-0.00000572,- 0.00000159,0.00000022,0.00000171,0.00000008,0.00000083,0.00000033,0.00 000018,-0.00000011,-0.00000154,0.00001639,0.00000402,0.00000058,0.0000 6347,-0.00000580,-0.00001745,-0.00000956,-0.00002043,-0.00002443,0.000 01681,-0.00001503,-0.00000267,0.00002340,0.00001090,-0.00002545,0.0000 0217,-0.00000223,0.00000093,-0.00000550,0.00000268,0.00000428,-0.00000 184,-0.00000443,0.00000183,-0.00000158,-0.00000157,0.00000221,-0.00000 260,-0.00000392,-0.00000075,-0.00003645,0.00002602,0.00003183,-0.00015 583,0.00004431,0.00005613,0.00000215,0.00002758,0.00001677,0.00000486, -0.00000869,-0.00000452,-0.00002766,0.00002053,0.00001806,0.00001035,0 .,-0.00001023,0.00011069,-0.00005985,0.00001901,-0.00010007,0.00005626 ,-0.00000462,-0.00006188,0.00000358,-0.00000614,-0.00003546,-0.0001934 1,-0.00054522,-0.00062593,-0.00030562,0.00000175,0.00012722,0.00002265 ,-0.00031479,-0.00001933,-0.00007134,-0.00003896,0.00012646,-0.0000617 1,0.00011218,0.00004860,-0.00014946,0.00020304,0.00000604,0.00002801,0 .00004084,0.00004568,0.00001304,0.00001730,0.00002965,-0.00002024,0.00 001538,-0.00003154,0.00008920,0.00009329,0.00040157,0.00031918,0.00058 952,0.00097127,-0.00005306,0.00153512,-0.00005460,0.00013988,0.0003367 5,0.00005630,-0.00018847,-0.00023224,-0.00001763,0.00003630,0.00011214 ,-0.00000527,-0.00001259,-0.00002041,0.00025922,-0.00001037,-0.0001501 0,-0.00022074,-0.00004399,0.00027604,-0.00004610,0.00004178,0.00010316 ,-0.00000121,0.00011407,-0.00022224,-0.00000895,-0.00004282,-0.0000056 7,0.00006220,0.00002753,0.00004561,-0.00002315,-0.00000501,0.00003610, 0.00173964,-0.00191667,-0.00119058,-0.00459764,0.02404707,-0.01635782, -0.00234831,0.04643752,-0.08634043,0.00798132,-0.02855231,0.00513846,0 .00070099,-0.00185711,-0.00636192,0.00000560,0.00033435,0.00021421,-0. 00541903,0.02088090,0.00051793,0.00160567,0.00059882,0.00418728,-0.000 37835,-0.00162534,0.00037008,0.00392300,0.00094847,-0.00204877,0.00257 130,0.00296898,0.00384990,0.00167396,0.00969679,-0.00293839,-0.0008397 3,0.00063606,0.00027749,-0.22272632,-0.14659504,0.42085331,-0.00003724 ,-0.00001002,0.00000892,-0.00006536,0.00001681,0.00002540,-0.00001314, 0.00000166,-0.00000883,-0.00001596,-0.00000416,-0.00000424,0.00001118, 0.00000542,-0.00000078,-0.00000274,-0.00000434,-0.00000036,0.00000119, 0.00000074,-0.00000087,0.00000114,-0.00000065,0.00000018,0.00000223,-0 .00000333,0.00000021,0.00005137,-0.00002044,-0.00002282,0.00005471,0.0 0000315,-0.00001307,0.00002916,0.00000262,0.00000254,-0.00001191,-0.00 000017,0.00000370,0.00002050,0.00000628,0.00000484,-0.00001008,-0.0000 0439,-0.00000070,-0.00002076,0.00002615,0.00000979,0.00000985,-0.00002 063,-0.00000576,0.00002110,-0.00001395,-0.00000917,-0.00000745,0.00001 688,0.00000472,0.00000093,-0.00000081,-0.00000155,0.00000191,-0.000001 06,0.00000034,-0.00000124,0.00000039,0.00000037,-0.00004033,-0.0000040 6,-0.00002988,-0.00009631,0.00004823,-0.00003668,0.00000167,0.00002455 ,0.00002226,-0.00002971,0.00002236,-0.00000987,-0.00001623,-0.00000553 ,0.00001261,0.00000439,-0.00000222,0.00000385,-0.00000023,-0.00000130, -0.00000179,0.00000061,0.00000147,0.00000169,0.00000552,0.00000207,-0. 00000121,-0.00001100,-0.00000067,0.00000299,0.00006553,-0.00003516,0.0 0003583,0.00008190,-0.00007256,0.00001343,0.00001057,-0.00004583,-0.00 000712,-0.00000637,0.00001681,0.00000070,0.00004183,-0.00002865,-0.000 00799,-0.00001563,0.00000248,0.00000584,-0.00016272,0.00008624,-0.0000 5518,0.00014853,-0.00008403,0.00006750,0.00009274,0.00000143,0.0000360 4,0.00003434,0.00000721,0.00006698,0.00075212,0.00032570,-0.00017539,- 0.00004127,-0.00000850,-0.00000662,0.00004729,0.00007376,0.00000454,-0 .00007698,0.00003710,-0.00000793,0.00002534,0.00000062,-0.00000691,-0. 00000427,-0.00003043,0.00000912,-0.00001467,-0.00002810,0.00000271,0.0 0000544,-0.00000101,-0.00000384,-0.00003837,0.00000112,0.00001810,-0.0 0017113,-0.00044285,0.00010280,-0.00069854,0.00048389,-0.00025618,-0.0 0007170,-0.00004672,0.00002315,0.00004368,-0.00000590,0.00003088,-0.00 001021,-0.00007153,-0.00002306,-0.00000741,0.00003447,0.00000534,-0.00 044940,0.00078734,-0.00088772,0.00051246,-0.00064327,0.00049946,0.0003 4098,-0.00014444,0.00043724,-0.00022199,0.00012659,-0.00024018,-0.0001 6369,-0.00012561,0.00022164,-0.00008130,-0.00004999,-0.00005640,0.0000 8090,-0.00010993,0.00005597,-0.00014579,-0.00037202,0.00016229,-0.0013 3466,0.00200302,0.00173536,0.00492939,0.00567414,-0.00957603,0.0045526 3,0.00297709,-0.00049968,-0.00076349,-0.00035903,0.00086628,-0.0000174 2,-0.00005831,-0.00002126,-0.00076900,0.00148853,-0.00074291,-0.000707 41,-0.00077848,-0.00069548,0.00005405,0.00039441,-0.00003803,0.0003083 7,0.00003834,-0.00020932,-0.00011559,0.00001907,-0.00047549,0.00009927 ,-0.00205486,0.00103852,0.00166695,-0.00005707,-0.00178841,-0.14536242 ,-0.06266760,0.21498914,0.14010846,0.00003987,0.00000242,-0.00001240,0 .00006923,0.00001244,-0.00002207,-0.00000154,0.00001201,0.00000187,0.0 0000731,0.00001367,0.00000944,-0.00000531,-0.00000558,0.00000153,0.000 00149,0.00000154,-0.00000341,-0.00000367,-0.00000413,0.00000129,0.0000 0002,0.00000005,0.00000026,-0.00000438,0.00000268,0.00000066,-0.000053 83,-0.00000638,0.00001920,-0.00006866,-0.00004127,0.00001941,-0.000015 07,-0.00001761,0.00000814,0.00001201,0.00000598,-0.00000520,-0.0000127 3,-0.00001396,-0.00000752,0.00000544,0.00000546,-0.00000034,0.00002491 ,0.00002440,-0.00000347,-0.00001923,-0.00001626,0.00000282,-0.00001809 ,-0.00000429,0.00000540,0.00000606,0.00000149,-0.00000111,0.00000088,- 0.00000042,0.00000053,-0.00000079,-0.00000066,-0.00000117,0.00000045,- 0.00000239,0.00000042,0.00007871,0.00001947,0.00005502,0.00020171,0.00 002905,0.00011666,0.00002933,0.00004330,-0.00002322,0.00004500,-0.0000 1106,0.00001130,0.00000882,0.00003003,-0.00002491,-0.00000785,-0.00000 105,-0.00000657,-0.00000172,-0.00000329,0.00000414,-0.00000407,-0.0000 0524,0.00000245,-0.00000955,-0.00000437,0.00000196,-0.00001811,-0.0000 0888,-0.00000419,-0.00011185,-0.00004744,-0.00010026,-0.00027247,-0.00 005668,0.00000456,-0.00010299,-0.00001713,-0.00001618,0.00003681,-0.00 001401,0.00000643,-0.00005828,0.00000640,-0.00000395,0.00002697,0.0000 1237,-0.00000272,0.00003260,0.00006854,0.00002176,-0.00002254,-0.00003 921,-0.00001669,-0.00003972,-0.00005299,-0.00002139,0.00032333,0.00020 287,0.00049547,0.00065119,-0.00024661,-0.00008880,0.00001198,-0.000111 45,0.00012995,0.00009056,-0.00001851,-0.00002435,0.00012033,0.00000978 ,-0.00013296,-0.00000686,-0.00002624,-0.00004696,-0.00001090,0.0000173 2,-0.00001984,-0.00005124,0.00001587,-0.00001886,-0.00002885,0.0000324 7,0.00000009,-0.00000180,-0.00005492,-0.00001287,-0.00073944,0.0001108 5,-0.00054006,-0.00069479,0.00059435,-0.00056700,-0.00007860,0.0000751 1,-0.00017962,0.00000882,-0.00005460,0.00016301,-0.00012731,0.00004420 ,-0.00000090,0.00008745,-0.00001139,0.00000880,0.00017055,0.00037023,0 .00001204,-0.00016925,-0.00051999,0.00008594,-0.00018201,-0.00027014,- 0.00010556,0.00007722,0.00065250,-0.00021275,-0.00007015,0.00005108,0. 00016460,-0.00009566,-0.00005272,-0.00009902,0.00001128,-0.00012664,0. 00002198,-0.00056210,0.00067059,0.00025007,0.00462357,-0.00687903,0.00 225354,-0.02234848,-0.02065941,0.03728872,-0.00265020,-0.00264821,0.00 133176,0.00021329,-0.00015434,0.00132251,-0.00001869,-0.00006097,-0.00 003348,0.00026445,0.00034636,0.00000553,-0.00031541,-0.00040875,-0.000 90870,0.00002714,0.00040571,-0.00010696,-0.00141336,-0.00028549,0.0009 8515,-0.00069429,-0.00047113,-0.00094360,0.00200736,0.00114325,-0.0018 6251,-0.00201496,-0.00051312,0.00063988,-0.03285193,-0.06409622,0.0764 8553,0.05627556,0.08991272,-0.00001677,-0.00000565,0.00000431,-0.00003 710,0.00001059,0.00001989,-0.00000074,0.00000232,0.00001041,-0.0000049 7,0.00000047,0.00000442,0.00000513,0.00000246,-0.00000257,-0.00000168, -0.00000347,-0.00000055,0.00000130,0.00000105,-0.00000130,0.00000103,- 0.00000019,0.00000098,0.00000046,-0.00000035,-0.00000119,0.00002449,-0 .00001174,-0.00001701,0.00003154,0.00000223,-0.00001764,0.00000430,0.0 0000086,-0.00001585,-0.00000064,-0.00000159,0.00000801,0.00000605,0.00 000022,-0.00000653,-0.00000452,-0.00000145,0.00000280,-0.00000744,0.00 001475,0.00000758,0.00000265,-0.00001100,-0.00000503,0.00000869,-0.000 00710,-0.00000659,-0.00000268,0.00000798,0.00000414,0.00000124,-0.0000 0039,-0.00000120,0.00000027,-0.00000075,-0.00000032,-0.00000033,-0.000 00015,0.00000095,-0.00000916,-0.00000049,-0.00000259,-0.00003711,0.000 02250,0.00001425,0.00000474,0.00001673,0.00001627,-0.00001039,0.000013 39,-0.00000005,-0.00001529,-0.00000429,0.00001421,-0.00000030,-0.00000 012,-0.00000016,0.00000337,-0.00000188,-0.00000231,0.00000049,0.000002 09,-0.00000059,0.00000121,0.00000110,-0.00000127,-0.00000303,0.0000017 7,0.00000209,0.00002365,-0.00002932,-0.00001823,0.00006553,-0.00004175 ,-0.00002413,-0.00000299,-0.00002515,-0.00001176,-0.00000226,0.0000075 4,0.00000212,0.00001835,-0.00001711,-0.00001190,-0.00000626,0.00000188 ,0.00000677,-0.00010072,0.00006759,-0.00002341,0.00009332,-0.00006096, 0.00002136,0.00005382,-0.00000965,0.00001097,0.00005934,0.00015400,0.0 0027383,0.00006672,0.00006869,0.00007767,-0.00000980,0.00000254,0.0000 8198,0.00002227,0.00003204,0.00004466,-0.00007934,0.00002295,-0.000070 18,-0.00001257,0.00005016,-0.00009251,-0.00000604,-0.00000824,-0.00001 397,-0.00001347,-0.00001288,-0.00000863,-0.00001532,0.00001612,-0.0000 0849,-0.00000320,-0.00004872,-0.00002529,-0.00024406,-0.00003608,-0.00 038504,-0.00026019,0.00007947,-0.00033567,0.00000120,-0.00005875,-0.00 008682,0.00000669,0.00004538,0.00004420,0.00000132,-0.00002630,-0.0000 6141,0.00000388,0.00001104,0.00001638,-0.00026565,0.00035849,-0.000224 57,0.00033215,-0.00029602,-0.00002715,0.00011177,-0.00009967,0.0000767 8,-0.00004830,0.00002744,0.00015072,-0.00003089,0.00003506,0.00013921, -0.00012942,-0.00003787,-0.00012066,0.00004438,-0.00006219,-0.00002986 ,-0.00009219,0.00049219,0.00013227,0.00000678,-0.00062875,-0.00038539, 0.00457443,0.00316230,-0.00651691,-0.00022914,-0.00388239,0.00272060,0 .00063401,-0.00034051,-0.00035317,-0.00001440,-0.00006266,-0.00002765, 0.00060752,-0.00043595,-0.00012915,-0.00049646,-0.00012926,0.00005599, -0.00006414,-0.00027451,0.00004188,0.00015303,-0.00000164,0.00007447,- 0.00055509,-0.00032989,-0.00022706,-0.00034973,0.00014820,0.00100710,- 0.00005996,0.00029743,-0.00153276,0.20068489,0.11626642,-0.32261506,-0 .20332972,-0.11620730,0.32881726,0.00014757,0.00003308,-0.00003606,0.0 0024579,-0.00003743,-0.00007922,0.00005198,0.00000829,0.00006484,0.000 06109,0.00002368,0.00003362,-0.00004072,-0.00002025,-0.00000142,0.0000 0736,0.00001118,-0.00000293,-0.00000488,-0.00000268,0.00000147,-0.0000 0285,0.00000147,0.00000177,-0.00001279,0.00001504,-0.00000317,-0.00020 041,0.00005819,0.00007128,-0.00021470,-0.00003813,0.00002542,-0.000124 47,-0.00002250,-0.00004417,0.00006062,0.00000055,0.00000080,-0.0000797 9,-0.00003283,-0.00004019,0.00003427,0.00001761,0.00000953,0.00008289, -0.00007606,-0.00002604,-0.00004516,0.00006535,0.00001466,-0.00008027, 0.00004565,0.00002692,0.00002927,-0.00006134,-0.00001192,-0.00000121,0 .00000281,0.00000429,-0.00000877,0.00000285,-0.00000250,0.00000573,-0. 00000318,0.00000071,0.00024797,0.00003739,0.00019552,0.00063453,-0.000 08331,0.00035851,-0.00000696,-0.00008176,-0.00010015,0.00014991,-0.000 07327,0.00007093,0.00003628,0.00003158,-0.00004063,-0.00003176,0.00000 704,-0.00002826,0.00001130,0.00000291,0.00000474,-0.00000352,-0.000004 09,-0.00001219,-0.00003227,-0.00000936,0.00000514,0.00001234,0.0000033 0,-0.00000859,-0.00039049,0.00002448,-0.00034031,-0.00058754,0.0001953 6,-0.00010490,-0.00010830,0.00017310,-0.00000477,0.00003649,-0.0000841 3,0.00000336,-0.00019478,0.00010283,-0.00000116,0.00007324,0.00000032, -0.00001121,0.00044952,-0.00012998,0.00018974,-0.00040776,0.00016057,- 0.00024025,-0.00029113,-0.00007731,-0.00014405,0.00113386,0.00271446,0 .00239642,-0.00907226,-0.00429980,0.00205824,0.00083070,0.00055131,0.0 0066587,-0.00011130,-0.00069416,0.00039413,0.00013843,-0.00052786,-0.0 0093526,-0.00033068,-0.00015065,-0.00052565,-0.00005075,0.00038958,-0. 00026459,0.00008540,0.00014751,-0.00006627,-0.00026957,0.00026250,-0.0 0001778,0.00030256,-0.00010181,-0.00017876,-0.00271630,0.00754754,-0.0 0794563,0.00901692,-0.00303211,0.00125944,0.00074713,0.00014829,-0.000 67019,-0.00057341,0.00012502,-0.00015177,0.00004497,0.00050703,-0.0001 1925,0.00010360,-0.00020317,0.00002863,0.00121929,-0.00139546,0.002565 11,-0.00120738,0.00048610,-0.00199624,-0.00141297,-0.00018230,-0.00158 365,0.00041506,0.00110571,0.00015787,0.00018957,0.00046392,0.00004436, -0.00014889,-0.00013518,-0.00016659,-0.00009550,-0.00011333,-0.0000616 5,0.00212093,-0.00154563,0.00057853,0.00313926,0.00249335,-0.00155258, -0.01737056,-0.00619523,0.01526934,-0.18742760,-0.03878982,0.07536460, -0.01576174,-0.00667771,0.00702103,0.00019584,0.00005350,-0.00004091,0 .00293216,0.00057165,0.00017322,-0.03713632,-0.01330893,0.02353867,0.0 0076523,-0.00001838,-0.00103451,-0.00028614,-0.00024431,0.00043796,0.0 0028595,-0.00082608,0.00164834,-0.00249477,0.00085046,0.00201090,0.000 42424,-0.00067020,-0.00006432,0.00239649,0.00095008,0.00105776,-0.0015 1296,-0.00112475,-0.00177042,0.56553383,-0.00004586,0.00000486,0.00001 725,-0.00007967,-0.00004472,0.00002052,0.00002185,-0.00002610,0.000015 67,0.00000353,-0.00002081,-0.00001241,-0.00000047,0.00000584,-0.000003 52,0.00000065,0.00000209,0.00000616,0.00000643,0.00000825,-0.00000165, -0.00000109,0.00000096,-0.00000024,0.00000747,-0.00000159,-0.00000227, 0.00006119,0.00003568,-0.00001928,0.00009191,0.00009331,-0.00003093,-0 .00000868,0.00003267,-0.00003080,-0.00000850,-0.00001431,0.00001150,0. 00000199,0.00001988,0.00000620,-0.00000037,-0.00000486,0.00000246,-0.0 0003423,-0.00007856,-0.00000003,0.00003243,0.00005557,-0.00000178,0.00 001878,0.00002297,-0.00000419,-0.00000667,-0.00002018,-0.00000092,-0.0 0000247,0.00000180,0.00000005,-0.00000022,0.00000255,0.00000209,0.0000 0021,0.00000500,-0.00000106,-0.00013229,-0.00004207,-0.00009525,-0.000 38815,-0.00016805,-0.00023647,-0.00008212,-0.00015610,0.00003226,-0.00 007286,0.00000205,-0.00001146,0.00000271,-0.00006561,0.00004470,0.0000 1257,0.00000588,0.00001092,0.00000753,0.00001110,-0.00000857,0.0000085 6,0.00001134,-0.00000984,0.00001611,0.00000871,-0.00000296,0.00007837, 0.00002593,0.00000631,0.00019742,0.00019505,0.00019755,0.00058418,0.00 033135,-0.00008390,0.00026788,0.00011323,0.00005084,-0.00009130,0.0000 1727,-0.00001747,0.00009048,0.00001947,0.00001752,-0.00004527,-0.00003 152,0.00000077,0.00019272,-0.00030458,0.00003945,-0.00021821,0.0002184 6,-0.00008575,-0.00005964,0.00011782,-0.00000990,-0.00075855,-0.002210 31,-0.00223153,-0.00016332,0.00090004,-0.00120249,-0.00010860,0.000411 73,-0.00041582,-0.00036585,0.00009376,-0.00005667,-0.00006030,0.000022 67,0.00100668,0.00009892,0.00002649,0.00046333,0.00003087,-0.00004328, 0.00008816,0.00015033,0.00000061,0.00006003,0.00019843,-0.00021461,0.0 0001435,-0.00007254,0.00042392,0.00037459,0.00593007,-0.00036011,0.005 76084,0.00149341,0.00238164,-0.00100015,0.00019159,-0.00005670,0.00060 419,-0.00011684,0.00001204,-0.00036635,0.00039202,-0.00005866,0.000053 89,-0.00024161,-0.00002103,-0.00002233,0.00094730,-0.00374277,0.002932 12,-0.00200414,0.00205086,-0.00231290,-0.00069152,0.00102603,-0.001325 58,0.00042224,0.00005324,0.00041995,0.00032924,0.00041066,-0.00021878, 0.00003657,0.00005796,-0.00002194,-0.00014564,0.00007001,-0.00008765,0 .00295179,-0.01143477,0.00135140,-0.00225942,-0.00475719,-0.00290623,0 .01028211,0.00395338,-0.00339769,-0.01949373,-0.08058444,0.03483214,-0 .03840335,-0.00897327,0.02203175,-0.00038393,0.00007987,0.00006765,0.0 0017797,0.00068084,0.00106734,0.00302292,0.00438707,-0.00401966,0.0009 7101,0.00467450,-0.00024268,0.00041829,0.00029208,-0.00027514,0.001367 18,0.00401393,0.00166745,0.00156975,0.00149824,-0.00085294,-0.00102716 ,-0.00001734,0.00044980,0.00196923,0.00487643,-0.00265396,-0.00375770, 0.00330035,0.00140459,-0.03778609,0.12458431,0.00002684,0.00000609,-0. 00000957,0.00008092,-0.00000277,-0.00004763,-0.00002154,0.00000407,-0. 00005231,-0.00000260,-0.00000090,-0.00001418,-0.00000506,-0.00000376,0 .00000906,0.00000285,0.00000620,0.00000041,-0.00000534,-0.00000506,0.0 0000369,-0.00000171,-0.00000067,-0.00000317,-0.00000207,-0.00000190,0. 00000539,-0.00004233,0.00000584,0.00004001,-0.00007940,-0.00003599,0.0 0005804,0.00002461,-0.00000923,0.00006944,-0.00001300,0.00000916,-0.00 002996,0.00000400,0.00000047,0.00002459,0.00000261,0.00000149,-0.00000 959,0.00000681,0.00000111,-0.00001498,-0.00000454,-0.00000124,0.000012 61,-0.00000796,0.00000147,0.00001323,0.00000173,-0.00000165,-0.0000096 6,-0.00000337,-0.00000018,0.00000265,0.00000180,0.00000093,0.00000146, -0.00000064,-0.00000023,-0.00000341,0.00004778,0.00001457,0.00002657,0 .00020006,0.00002031,-0.00000444,0.00001287,0.00001261,-0.00006026,0.0 0002711,-0.00002031,-0.00000661,0.00003158,0.00002913,-0.00005332,-0.0 0000003,-0.00000293,-0.00000064,-0.00002102,0.00000132,0.00001048,-0.0 0000313,-0.00001011,0.00000859,-0.00000496,-0.00000300,0.00000520,-0.0 0003467,-0.00001781,-0.00000955,-0.00011268,-0.00000782,0.00002738,-0. 00038321,-0.00006057,0.00019206,-0.00006976,0.00000897,0.00003073,0.00 003846,-0.00001592,-0.00000107,-0.00004832,0.00002305,0.00003048,0.000 01707,0.00000590,-0.00002003,0.00009827,-0.00001966,0.00001214,-0.0000 8935,0.00002878,0.00000623,-0.00006708,-0.00001664,-0.00000209,0.00015 300,0.00076840,0.00088473,-0.00059384,-0.00113547,-0.00144007,0.000166 83,0.00015047,-0.00007228,0.00015780,-0.00021739,-0.00021093,0.0002402 0,-0.00010028,-0.00048232,0.00006755,-0.00010871,0.00008082,-0.0000153 7,0.00008310,-0.00003500,-0.00001782,0.00002704,0.00003947,-0.00008869 ,0.00009835,0.00001492,0.00007767,0.00040475,0.00017032,-0.00419082,0. 00354325,-0.00157257,-0.00073360,-0.00148760,0.00212705,-0.00016472,0. 00012591,0.00020119,0.00014041,-0.00014793,-0.00001985,-0.00018368,0.0 0006683,0.00032895,0.00005680,0.00001472,-0.00008395,0.00011813,0.0005 4803,-0.00047224,-0.00031703,-0.00015910,0.00097499,-0.00005921,-0.000 24701,0.00010653,-0.00004222,0.00034586,-0.00030419,0.00004756,-0.0001 9347,-0.00010049,0.00004984,-0.00000807,0.00010326,-0.00008009,-0.0000 7326,-0.00000953,-0.00042472,0.00162284,0.00038561,-0.00515692,-0.0097 7015,-0.00238028,0.03992594,0.01350682,-0.03016959,0.03737269,0.033946 27,-0.12891974,0.01480107,0.00744535,-0.00630700,0.00039942,0.00044492 ,-0.00002755,0.00013532,0.00200366,0.00448145,-0.00830458,-0.00485000, 0.01138688,-0.00111734,0.00129276,0.00082524,0.00049728,0.00052290,-0. 00039619,-0.00017143,0.00106557,0.00230564,0.00493089,-0.00047190,-0.0 0326435,-0.00086962,0.00074266,-0.00030000,0.00026867,0.00072624,0.001 65281,-0.00116923,-0.00018550,-0.00115473,0.07628985,-0.12392066,0.304 53674,-0.00013426,-0.00002821,0.00003493,-0.00024092,0.00002559,0.0000 8710,-0.00002986,-0.00001154,-0.00002722,-0.00004695,-0.00002174,-0.00 002127,0.00003449,0.00001855,-0.00000354,-0.00000738,-0.00001175,0.000 00311,0.00000720,0.00000553,-0.00000316,0.00000297,-0.00000085,0.00000 006,0.00001206,-0.00001123,-0.00000012,0.00018483,-0.00004473,-0.00007 647,0.00021585,0.00005445,-0.00004781,0.00008961,0.00002707,0.00000027 ,-0.00004488,-0.00000632,0.00001456,0.00006180,0.00002856,0.00002151,- 0.00002826,-0.00001554,-0.00000283,-0.00007146,0.00004990,0.00002704,0 .00004085,-0.00004406,-0.00001731,0.00006826,-0.00003364,-0.00002758,- 0.00002414,0.00004630,0.00001359,0.00000225,-0.00000196,-0.00000452,0. 00000597,-0.00000242,0.00000144,-0.00000411,0.00000309,0.00000089,-0.0 0023166,-0.00003870,-0.00017058,-0.00063592,0.00006015,-0.00030909,-0. 00000569,0.00005293,0.00010614,-0.00013829,0.00006651,-0.00005646,-0.0 0004407,-0.00004391,0.00005769,0.00002811,-0.00000432,0.00002412,-0.00 000142,-0.00000171,-0.00000808,0.00000543,0.00000809,0.00000600,0.0000 2890,0.00000956,-0.00000635,0.00000009,0.00000553,0.00001139,0.0003684 6,-0.00001577,0.00028717,0.00065370,-0.00015252,0.00007299,0.00012932, -0.00013843,-0.00000500,-0.00004990,0.00007295,-0.00000380,0.00018387, -0.00009016,-0.00001037,-0.00007003,-0.00000588,0.00001778,-0.00040490 ,0.00010063,-0.00016038,0.00037283,-0.00013046,0.00020086,0.00026761,0 .00007858,0.00011939,-0.00177820,-0.00154015,-0.00227893,0.00890877,0. 00182015,0.00148868,-0.00080972,-0.00097310,-0.00069950,-0.00000190,0. 00055642,-0.00018596,-0.00032630,0.00035920,0.00055920,0.00036112,0.00 011784,0.00062586,0.00009827,-0.00042315,0.00029891,-0.00003540,-0.000 12877,0.00003676,0.00017883,-0.00018268,-0.00000722,-0.00019002,-0.000 29474,-0.00017419,-0.00582704,-0.00167073,0.00025009,-0.00416799,0.001 05988,0.00015830,-0.00051389,-0.00006627,0.00042781,0.00034273,-0.0000 9657,0.00010240,0.00003888,-0.00043018,-0.00003046,-0.00011679,0.00016 830,0.00000076,-0.00175679,0.00101982,-0.00278181,-0.00032939,0.000333 40,0.00083489,0.00148893,0.00029938,0.00136077,-0.00006432,-0.00179036 ,0.00077676,0.00008571,0.00002967,-0.00015260,0.00020431,0.00039344,0. 00011047,0.00009551,0.00028131,-0.00000669,-0.00034320,0.00109108,-0.0 0036659,-0.00100302,-0.00172838,0.00049609,0.00246457,0.00166232,-0.00 150464,-0.03808521,0.00612990,-0.01332271,0.00336728,-0.00110489,-0.00 035279,0.00000096,0.00007358,0.00001566,0.00021938,0.00024465,0.000856 85,-0.00204222,-0.00166094,0.00371394,-0.00024615,-0.00025009,-0.00007 052,0.00009201,0.00011882,-0.00013849,0.00029779,0.00036020,-0.0000285 4,0.00113759,-0.00012323,-0.00090178,-0.00039029,0.00015983,0.00016147 ,0.00038661,-0.00051033,-0.00069321,-0.00067741,0.00133888,0.00069921, -0.31320838,0.07647505,-0.15239920,0.35164056,0.00007352,0.00000236,-0 .00002413,0.00013252,0.00003830,-0.00003985,-0.00001699,0.00002890,-0. 00001098,0.00000604,0.00002104,0.00001621,-0.00000787,-0.00000898,0.00 000437,-0.00000011,-0.00000020,-0.00000631,-0.00000775,-0.00000856,0.0 0000205,0.00000033,-0.00000137,0.00000016,-0.00001070,0.00000398,0.000 00248,-0.00010004,-0.00002368,0.00003657,-0.00014180,-0.00010814,0.000 04176,-0.00000657,-0.00003653,0.00003080,0.00001657,0.00001498,-0.0000 1484,-0.00001328,-0.00002317,-0.00000974,0.00000532,0.00000689,-0.0000 0143,0.00004636,0.00005600,-0.00000669,-0.00003847,-0.00003594,0.00000 652,-0.00003271,-0.00001144,0.00001049,0.00001207,0.00000422,-0.000003 19,0.00000121,-0.00000111,0.00000126,-0.00000145,-0.00000155,-0.000002 04,0.00000114,-0.00000534,0.00000037,0.00020385,0.00005643,0.00014955, 0.00063496,0.00021728,0.00035985,0.00007101,0.00013410,-0.00007636,0.0 0011343,-0.00001702,0.00003174,0.00000363,0.00007542,-0.00005999,-0.00 002057,-0.00000729,-0.00001938,-0.00000917,-0.00001021,0.00001127,-0.0 0000937,-0.00001371,0.00000760,-0.00002497,-0.00001108,0.00000512,-0.0 0010334,-0.00002932,-0.00000743,-0.00032629,-0.00023515,-0.00029688,-0 .00093490,-0.00035327,0.00012320,-0.00031298,-0.00006906,-0.00004566,0 .00010821,-0.00004733,0.00001695,-0.00014309,0.00000807,-0.00001580,0. 00006201,0.00003181,-0.00000599,-0.00017023,0.00033903,-0.00002393,0.0 0021690,-0.00022871,0.00008200,0.00003239,-0.00014507,-0.00000543,0.00 232356,0.00427765,0.00396396,-0.00379980,-0.00613635,0.00187733,0.0006 9854,0.00005884,0.00066553,0.00042004,-0.00049344,0.00021538,0.0000549 5,-0.00030210,-0.00169138,-0.00033772,-0.00028854,-0.00095499,-0.00009 455,0.00032041,-0.00024071,-0.00012478,0.00005203,-0.00007527,-0.00037 936,0.00039888,-0.00002937,0.00018652,-0.00017468,-0.00017132,-0.00163 318,-0.00218564,-0.00385393,0.00330926,-0.00014498,-0.00004149,0.00009 007,0.00017178,-0.00089132,-0.00022839,-0.00008430,0.00029533,-0.00042 527,0.00029546,-0.00003173,0.00029360,-0.00004278,0.00000943,-0.001234 33,0.00590581,-0.00427402,0.00207845,-0.00303466,0.00300181,0.00100688 ,-0.00152604,0.00200286,-0.00043919,-0.00096122,-0.00006032,-0.0001727 0,-0.00034897,0.00009793,0.00002914,0.00005139,0.00007084,0.00020208,0 .00010294,0.00005877,-0.00042345,0.00068760,0.00066175,0.00076378,0.00 149879,-0.00032607,0.00066092,-0.00038563,0.00161532,-0.01254067,0.002 58643,-0.00793940,-0.00416186,0.00161067,-0.00154842,0.00021967,-0.000 03989,-0.00008903,-0.00008545,0.00043382,-0.00049738,-0.00278068,-0.00 003510,0.00146281,0.00003152,-0.00037380,-0.00007579,-0.00010921,-0.00 008275,0.00015503,-0.00031530,-0.00138325,-0.00041271,-0.00059754,-0.0 0032405,0.00037547,0.00032924,-0.00001636,-0.00013664,-0.00038478,-0.0 0088633,-0.00024946,0.00109399,-0.00004563,0.00046145,0.09840016,-0.04 907690,0.07336197,-0.08098213,0.05038421,-0.00008120,-0.00001718,0.000 02311,-0.00017647,0.00001155,0.00007768,0.00000625,-0.00000898,0.00003 311,-0.00001867,-0.00000893,-0.00000127,0.00001940,0.00001115,-0.00000 820,-0.00000565,-0.00001015,0.00000092,0.00000776,0.00000642,-0.000004 02,0.00000255,0.00000037,0.00000213,0.00000741,-0.00000328,-0.00000459 ,0.00011696,-0.00002331,-0.00006669,0.00016563,0.00005719,-0.00007021, 0.00001484,0.00001887,-0.00005813,-0.00000607,-0.00001045,0.00003099,0 .00002387,0.00001276,-0.00000810,-0.00001449,-0.00000791,0.00000545,-0 .00003677,0.00001988,0.00002270,0.00002209,-0.00001790,-0.00001709,0.0 0003653,-0.00001572,-0.00002154,-0.00001225,0.00002183,0.00001275,0.00 000353,-0.00000084,-0.00000389,0.00000150,-0.00000170,-0.00000043,-0.0 0000149,0.00000169,0.00000287,-0.00015916,-0.00003297,-0.00011714,-0.0 0050389,-0.00000911,-0.00016414,-0.00001439,0.00000816,0.00011393,-0.0 0008628,0.00004726,-0.00002582,-0.00004481,-0.00004595,0.00007308,0.00 001461,-0.00000030,0.00001322,0.00002167,-0.00000282,-0.00001395,0.000 00408,0.00001260,-0.00000511,0.00001934,0.00000712,-0.00000811,0.00004 302,0.00002238,0.00001855,0.00028935,0.00001291,0.00012025,0.00075754, 0.00001113,-0.00019975,0.00013691,-0.00006685,-0.00003034,-0.00006347, 0.00005202,-0.00000327,0.00012933,-0.00006152,-0.00002733,-0.00004676, -0.00000870,0.00002444,-0.00026843,0.00005291,-0.00008761,0.00024753,- 0.00007915,0.00009205,0.00018250,0.00005699,0.00006236,-0.00171622,-0. 00084609,-0.00311781,0.00465161,0.00486579,0.00124559,-0.00064140,-0.0 0048949,-0.00033690,-0.00016788,0.00054528,0.00010892,-0.00044207,0.00 022718,0.00077879,0.00006046,0.00025987,0.00006777,0.00006530,-0.00032 312,0.00019791,0.00001030,-0.00010706,-0.00001911,0.00020125,-0.000193 58,0.00001125,-0.00027333,-0.00059773,-0.00023065,-0.00036347,-0.00425 050,-0.00120729,-0.00322845,-0.00012046,-0.00096340,-0.00016429,-0.000 24284,0.00026725,0.00018664,0.00009704,-0.00004618,0.00021618,-0.00027 954,-0.00034979,-0.00011880,0.00004848,0.00009333,-0.00152040,-0.00059 105,-0.00074899,0.00001899,0.00075895,-0.00132553,0.00071510,0.0005999 4,0.00053308,0.00024108,-0.00112855,0.00064368,-0.00005761,0.00022291, -0.00000079,0.00004876,0.00016828,-0.00005869,0.00017229,0.00031125,0. 00001593,-0.00034997,0.00043901,-0.00016904,0.00038778,0.00040689,-0.0 0002716,0.00378515,-0.00042577,0.00293131,0.02415323,-0.00716153,0.011 73211,0.00251970,0.00004832,0.00180495,-0.00012509,-0.00005197,-0.0000 1573,-0.00074241,-0.00002531,-0.00155452,0.00401267,0.00151618,-0.0016 4562,-0.00010881,-0.00024094,-0.00021559,0.00001531,0.00004980,-0.0001 3376,-0.00040387,-0.00031634,-0.00088897,-0.00007362,-0.00006934,-0.00 010897,0.00003337,0.00004111,0.00004096,-0.00074906,0.00027783,-0.0012 8230,0.00000073,0.00059034,0.00074467,-0.19411447,0.07304008,-0.153389 51,0.16319653,-0.06699915,0.14700177,-0.00006646,-0.00001197,0.0000183 2,-0.00012108,0.00000427,0.00004377,-0.00000535,-0.00000923,-0.0000017 5,-0.00001836,-0.00001014,-0.00000961,0.00001516,0.00000872,-0.0000028 3,-0.00000259,-0.00000471,0.00000193,0.00000434,0.00000372,-0.00000171 ,0.00000116,0.00000019,0.00000024,0.00000625,-0.00000471,-0.00000101,0 .00009172,-0.00001364,-0.00003961,0.00011340,0.00004602,-0.00003280,0. 00002929,0.00001580,-0.00001230,-0.00001676,-0.00000574,0.00001069,0.0 0002510,0.00001382,0.00000698,-0.00001201,-0.00000671,0.00000011,-0.00 003771,0.00001149,0.00001364,0.00002364,-0.00001266,-0.00000940,0.0000 3418,-0.00001228,-0.00001402,-0.00001257,0.00001886,0.00000699,0.00000 101,-0.00000049,-0.00000236,0.00000267,-0.00000070,0.00000093,-0.00000 202,0.00000231,0.00000064,-0.00011462,-0.00002666,-0.00007970,-0.00031 332,-0.00000656,-0.00016228,-0.00004596,-0.00005544,0.00004758,-0.0000 7590,0.00003652,-0.00001520,-0.00001986,-0.00003780,0.00003765,0.00001 020,0.00000066,0.00000950,0.00000705,0.00000581,-0.00000717,0.00000401 ,0.00000817,-0.00000386,0.00001471,0.00000760,-0.00000278,0.00003197,0 .00001344,0.00001007,0.00016996,0.00004581,0.00012848,0.00045911,0.000 10725,-0.00004052,0.00017305,-0.00000581,0.00001108,-0.00006847,0.0000 3944,-0.00000743,0.00009996,-0.00003342,-0.00000613,-0.00004056,-0.000 00917,0.00000964,-0.00011294,-0.00003013,-0.00004778,0.00008436,-0.000 00378,0.00003786,0.00008753,0.00005311,0.00003816,-0.00021123,0.000027 44,-0.00046162,-0.00413515,0.00003001,0.00072809,-0.00035539,0.0001884 5,0.00022564,-0.00029263,0.00009388,0.00018371,-0.00023523,-0.00013930 ,0.00011092,-0.00004929,-0.00009263,0.00001435,-0.00007008,0.00016430, -0.00000990,0.00011292,-0.00001715,0.00001994,0.00000027,-0.00001158,- 0.00001398,0.00037459,-0.00019446,-0.00024063,0.00153619,0.00117795,-0 .00022532,0.00110105,0.00083812,-0.00158398,0.00074371,-0.00007424,0.0 0018822,-0.00087730,-0.00002278,-0.00140905,0.00031721,-0.00007166,-0. 00014725,-0.00015119,0.00001799,-0.00000036,-0.00006033,-0.00061701,0. 00024921,-0.00004942,0.00035899,-0.00021579,0.00013224,0.00026945,-0.0 0000662,-0.00001903,-0.00013923,0.00005881,0.00000794,0.00003811,-0.00 001346,0.00000769,0.00002001,-0.00000145,0.00000707,0.00001780,-0.0000 0087,-0.08873384,-0.00690327,-0.00109583,-0.00050445,-0.00236088,-0.00 077371,0.00033499,0.00021026,0.00089241,-0.00640733,0.00424299,0.00164 567,0.00448524,-0.03215766,0.02502295,0.00255103,0.01647628,-0.0160353 3,0.00002821,0.00002742,-0.00015621,0.00005316,0.00031830,0.00002118,- 0.00098261,0.00001827,0.00014502,0.00045162,-0.00009644,0.00002402,-0. 00015494,0.02058613,-0.00331655,-0.00002566,0.00050540,0.00008211,-0.0 0015157,-0.00013746,-0.00001807,0.00010784,-0.00002409,-0.00047472,-0. 00005663,0.00020944,0.00013456,-0.00165302,-0.00360054,0.00076523,0.00 076229,-0.00028795,0.00052816,0.22536268,-0.00009206,-0.00003395,0.000 01923,-0.00018115,0.00005862,0.00007665,-0.00003407,0.00000563,-0.0000 2407,-0.00004293,0.00000687,-0.00000336,0.00003573,0.00001036,-0.00000 288,-0.00000444,-0.00001261,-0.00000049,0.00000293,-0.00000244,-0.0000 0259,0.00000403,0.00000060,0.00000076,0.00000663,-0.00000794,0.0000002 9,0.00013025,-0.00007497,-0.00006460,0.00015364,-0.00000501,-0.0000371 3,0.00007232,0.00000054,0.00001131,-0.00003150,0.00000442,0.00000609,0 .00004843,0.00000383,0.00000495,-0.00002243,-0.00000830,-0.00000152,-0 .00002771,0.00014186,0.00002656,0.00000515,-0.00011786,-0.00001711,0.0 0004536,-0.00006197,-0.00002295,-0.00001705,0.00008173,0.00001622,0.00 000588,-0.00000432,-0.00000523,0.00000754,-0.00000558,-0.00000096,-0.0 0000626,-0.00000128,0.00000278,-0.00015734,-0.00002172,-0.00010552,-0. 00049660,0.00006927,-0.00018853,0.00005149,0.00013626,0.00010505,-0.00 010806,0.00008623,-0.00005177,-0.00004454,-0.00000025,0.00003988,0.000 01384,0.00000152,0.00001747,-0.00000095,-0.00000939,-0.00000580,-0.000 00283,0.00000479,0.00001351,0.00002027,0.00000670,-0.00000513,0.000003 58,-0.00000450,0.00000520,0.00027314,-0.00007826,0.00014424,0.00061026 ,-0.00019730,-0.00002481,0.00006341,-0.00024304,-0.00004018,-0.0000262 6,0.00012843,0.00001720,0.00014124,-0.00012803,-0.00002987,-0.00003774 ,0.00002090,0.00002048,-0.00040657,0.00021818,-0.00012610,0.00037205,- 0.00020854,0.00013637,0.00024069,0.00000170,0.00008368,-0.00078432,-0. 00025178,-0.00087045,-0.00455751,0.00242896,0.00151124,0.00063814,0.00 239874,0.00046590,-0.00006927,-0.00020674,0.00016040,-0.00050196,0.000 29963,0.00017485,-0.00007743,0.00012663,-0.00002217,0.00027255,-0.0009 0806,-0.00029107,0.00025490,-0.00012253,0.00007271,0.00006098,-0.00009 025,-0.00001953,0.00051017,0.00001038,-0.00054715,0.00252134,0.0000024 7,0.00048097,0.00701847,-0.00623115,0.00133555,0.00039513,-0.00191931, 0.00001520,-0.00109519,0.00195230,-0.00039067,0.00018826,-0.00055153,- 0.00012523,-0.00008235,0.00018179,0.00001504,-0.00082560,0.00009828,-0 .00068923,0.00058294,-0.00009274,0.00035350,0.00072479,0.00018562,0.00 050159,-0.00018570,-0.00026151,0.00004346,-0.00006117,-0.00005008,0.00 003908,-0.00002748,0.00000908,-0.00000912,0.00006566,0.00000429,0.0000 0166,-0.00001537,-0.12698995,0.04381903,-0.00055964,-0.00660578,0.0000 7337,-0.00073024,-0.00098500,-0.00010653,0.00118781,-0.00271866,0.0001 9179,-0.01957181,0.00070827,0.01021488,-0.00193667,0.00931652,-0.00588 740,0.00028368,0.00018568,0.00008707,0.00039028,-0.00035851,0.00016403 ,0.00135264,0.00015906,-0.00142556,-0.00019324,0.00020932,-0.00101860, 0.01252750,-0.03437146,0.00699292,-0.00082178,0.00316058,0.00087149,-0 .00003994,-0.00042246,0.00012553,0.00024980,0.00173706,-0.00024140,-0. 00003485,-0.00044216,-0.00002489,0.00302606,0.00264434,-0.00131504,-0. 00119205,0.00022414,-0.00038178,0.00022608,0.56898161,-0.00004339,-0.0 0001525,0.00001223,-0.00010221,0.00002251,0.00005912,0.00000777,-0.000 00309,0.00003035,-0.00000844,0.00000664,0.00001608,0.00001343,0.000004 53,-0.00000904,-0.00000196,-0.00000795,0.00000022,0.00000436,0.0000025 6,-0.00000446,0.00000266,0.00000097,0.00000342,0.00000174,-0.00000123, -0.00000416,0.00006377,-0.00002736,-0.00004993,0.00009501,0.00002772,- 0.00006448,0.00000019,0.00000629,-0.00004570,-0.00000011,-0.00000359,0 .00002201,0.00000852,-0.00000193,-0.00002341,-0.00000711,-0.00000351,0 .00000903,-0.00000874,0.00005096,0.00002233,0.00000086,-0.00004284,-0. 00001833,0.00001691,-0.00002259,-0.00001899,-0.00000515,0.00003083,0.0 0001552,0.00000549,-0.00000050,-0.00000483,-0.00000020,-0.00000321,-0. 00000161,-0.00000113,-0.00000073,0.00000565,-0.00003801,-0.00001589,0. 00000803,-0.00013741,0.00001684,0.00006142,0.00000944,0.00003186,0.000 04270,-0.00005033,0.00003456,0.00002654,-0.00004246,-0.00002115,0.0000 5351,-0.00001102,0.00000801,-0.00000420,0.00001229,-0.00000119,-0.0000 1005,0.00000457,0.00001306,-0.00000663,0.00000218,0.00000238,-0.000003 95,0.00002232,0.00000624,-0.00000393,0.00007396,-0.00001231,-0.0000833 0,0.00026091,0.00001513,-0.00016090,0.00003509,-0.00007748,-0.00004172 ,-0.00003129,0.00004463,0.00002664,0.00005940,-0.00004865,-0.00005153, -0.00001807,0.00000463,0.00002443,-0.00010526,0.00002796,-0.00000332,0 .00008168,-0.00003398,-0.00002924,0.00006745,0.00000812,-0.00001053,0. 00030560,0.00022362,0.00089108,0.00118112,0.00066720,-0.00093566,-0.00 091498,0.00107544,0.00404636,-0.00035575,-0.00004357,-0.00024005,-0.00 025644,-0.00008921,0.00010499,-0.00004321,-0.00024339,-0.00005283,0.00 008450,-0.00047084,-0.00044396,-0.00017038,0.00006682,-0.00003877,-0.0 0011579,-0.00000333,-0.00005492,0.00027994,-0.00002185,-0.00056233,-0. 00091408,-0.00037544,-0.00071704,-0.00202129,0.00204508,-0.00498071,0. 00241786,0.00029650,-0.00326388,-0.00657057,-0.00073709,0.00141085,0.0 0051050,-0.00016937,-0.00055562,-0.00003161,0.00001184,-0.00003619,0.0 0016674,-0.00036730,0.00031659,-0.00014571,0.00021921,-0.00029374,-0.0 0010502,0.00000366,-0.00023070,-0.00000624,-0.00000456,0.00007603,0.00 000340,0.00003561,-0.00000763,-0.00000231,-0.00000444,-0.00001388,0.00 000514,0.00000160,0.00000032,-0.00810671,0.04602149,-0.10162781,0.0077 8251,-0.00091559,0.01085177,-0.00162144,0.00015034,0.00046309,-0.00060 010,0.00238111,-0.00078434,0.01317502,0.00804402,-0.00643162,0.0003336 7,0.01866614,-0.01930155,-0.00037575,-0.00015030,-0.00000295,-0.000006 28,-0.00005259,-0.00008668,-0.00006378,0.00004796,-0.00110520,-0.00349 065,-0.00220593,-0.00213987,0.00059399,-0.02245302,0.00245945,-0.00049 210,-0.00016304,-0.00340074,-0.00043927,0.00034601,0.00031887,0.000365 37,-0.00014736,-0.00139109,0.00009904,0.00045595,0.00019508,-0.0008905 1,-0.00190656,0.00004419,0.00051533,0.00014180,0.00041914,0.04795257,- 0.01215905,1.00475326,0.00004014,0.00000586,-0.00001134,0.00006813,0.0 0000064,-0.00002248,0.00000350,0.00000620,0.00000321,0.00001069,0.0000 0821,0.00000765,-0.00000799,-0.00000551,0.00000115,0.00000146,0.000002 15,-0.00000134,-0.00000244,-0.00000261,0.00000081,-0.00000044,0.000000 08,0.00000009,-0.00000366,0.00000300,0.00000032,-0.00005454,0.00000412 ,0.00002126,-0.00006404,-0.00003033,0.00001695,-0.00001824,-0.00001037 ,0.00000474,0.00001080,0.00000388,-0.00000518,-0.00001564,-0.00000996, -0.00000639,0.00000737,0.00000421,0.00000037,0.00002705,0.00000344,-0. 00000742,-0.00001774,-0.00000091,0.00000480,-0.00002234,0.00000397,0.0 0000804,0.00000843,-0.00000664,-0.00000328,0.00000009,-0.00000006,0.00 000117,-0.00000153,-0.00000011,-0.00000101,0.00000100,-0.00000189,0.00 000010,0.00006119,0.00001488,0.00004362,0.00015023,0.00000445,0.000090 22,0.00003672,0.00005109,-0.00001850,0.00004226,-0.00001737,0.00000556 ,0.00000958,0.00002535,-0.00001987,-0.00000578,0.00000025,-0.00000474, -0.00000331,-0.00000498,0.00000383,-0.00000316,-0.00000459,0.00000361, -0.00000810,-0.00000473,0.00000107,-0.00001583,-0.00000856,-0.00000569 ,-0.00008483,-0.00003281,-0.00007529,-0.00021601,-0.00007661,0.0000066 1,-0.00010593,-0.00002251,-0.00001495,0.00004128,-0.00000948,0.0000080 2,-0.00005594,0.00001056,0.00000003,0.00002545,0.00000802,-0.00000383, 0.00005211,0.00002985,0.00002583,-0.00003487,-0.00000753,-0.00002031,- 0.00004326,-0.00003366,-0.00002146,0.00007010,-0.00000191,0.00019393,0 .00096143,0.00067312,-0.00002418,0.00013337,0.00043989,0.00037067,0.00 014363,-0.00011532,-0.00006839,0.00007769,0.00010330,-0.00004558,0.000 00077,0.00002691,-0.00002175,0.00009662,-0.00029375,-0.00005594,-0.000 02983,0.00000412,-0.00000834,-0.00000256,-0.00000421,0.00000196,0.0000 4616,0.00003400,-0.00012869,-0.00032118,-0.00042655,-0.00005826,-0.000 54049,-0.00233947,0.00044934,-0.00003782,-0.00022593,-0.00030841,-0.00 024083,0.00027937,0.00022558,-0.00013957,-0.00002591,0.00002786,0.0000 8917,0.00000231,-0.00000234,0.00003620,0.00023482,-0.00007344,0.000007 30,-0.00015341,0.00006598,-0.00006067,-0.00011713,-0.00001516,0.000012 41,0.00007472,-0.00001625,-0.00000042,-0.00000903,0.00000653,-0.000005 71,-0.00001012,-0.00000310,-0.00000362,-0.00000822,-0.00000097,0.01055 666,0.00047704,-0.00039337,-0.00022292,0.00009466,-0.00007889,-0.00004 737,-0.00002428,-0.00000007,0.00066494,-0.00043006,-0.00041910,-0.0023 5357,0.00274764,-0.00100350,-0.00012797,-0.00097562,0.00125618,0.00003 468,0.00001415,0.00002045,-0.00001305,-0.00007502,0.00002868,0.0001156 8,-0.00013323,-0.00033879,-0.00004881,-0.00002727,-0.00002766,0.000214 17,0.00041911,0.00060358,0.00005338,0.00013216,0.00005518,-0.00005546, -0.00000684,0.00001334,0.00006722,-0.00007249,-0.00001184,-0.00000918, 0.00001152,-0.00001153,0.00026208,0.00030990,-0.00010286,-0.00012934,0 .00012645,-0.00008868,-0.06278680,0.00046353,-0.00576174,0.08075931,0. 00008659,0.00003264,-0.00001812,0.00017321,-0.00005583,-0.00007514,0.0 0002992,-0.00000512,0.00001864,0.00003943,-0.00000813,0.00000078,-0.00 003386,-0.00000943,0.00000349,0.00000398,0.00001220,0.00000035,-0.0000 0306,0.00000230,0.00000279,-0.00000400,-0.00000081,-0.00000099,-0.0000 0616,0.00000709,0.00000011,-0.00012289,0.00007164,0.00006296,-0.000147 88,0.00000313,0.00003953,-0.00006464,-0.00000055,-0.00000601,0.0000283 7,-0.00000384,-0.00000712,-0.00004393,-0.00000223,-0.00000146,0.000020 59,0.00000756,0.00000035,0.00002349,-0.00013815,-0.00002559,-0.0000031 7,0.00011528,0.00001671,-0.00004146,0.00005988,0.00002199,0.00001546,- 0.00007969,-0.00001592,-0.00000586,0.00000424,0.00000511,-0.00000712,0 .00000541,0.00000111,0.00000616,0.00000132,-0.00000284,0.00014726,0.00 002190,0.00009425,0.00046812,-0.00007029,0.00016893,-0.00004399,-0.000 12221,-0.00009949,0.00010407,-0.00008597,0.00004595,0.00004408,0.00000 122,-0.00004142,-0.00001091,-0.00000307,-0.00001565,-0.00000020,0.0000 0893,0.00000629,0.00000284,-0.00000577,-0.00001227,-0.00001889,-0.0000 0680,0.00000486,-0.00001028,0.00000318,-0.00000552,-0.00025449,0.00007 080,-0.00012162,-0.00059952,0.00014391,0.00004329,-0.00007474,0.000231 46,0.00003713,0.00002884,-0.00012937,-0.00001801,-0.00013508,0.0001241 1,0.00003148,0.00003552,-0.00002026,-0.00002049,0.00037381,-0.00019917 ,0.00011118,-0.00033953,0.00019056,-0.00011423,-0.00022175,-0.00000103 ,-0.00007228,0.00059113,0.00012888,0.00050366,0.00347134,-0.00104470,- 0.00082273,-0.00026269,-0.00181561,-0.00088528,0.00017527,0.00002047,- 0.00005677,0.00044627,-0.00018120,-0.00015526,0.00006040,-0.00007008,0 .00003064,-0.00009101,0.00052994,0.00034918,-0.00019577,0.00010029,-0. 00007900,-0.00002780,0.00006110,0.00002504,-0.00025659,-0.00003440,0.0 0030032,-0.00157646,0.00012510,-0.00037150,-0.00428490,0.00201658,0.00 040383,-0.00064484,0.00152854,0.00042937,0.00195997,-0.00144932,-0.000 03608,-0.00028288,0.00050225,0.00016926,0.00009418,-0.00016796,0.00000 144,0.00067756,-0.00003998,0.00052882,-0.00047760,0.00005754,-0.000245 18,-0.00059652,-0.00014950,-0.00038279,0.00015863,0.00021104,-0.000050 48,0.00005042,0.00003436,-0.00003422,0.00002787,-0.00000392,0.00001238 ,-0.00005672,-0.00000117,0.00000016,-0.00254144,-0.03501653,-0.0149025 1,0.00297596,0.00543304,0.00325266,0.00058313,0.00057969,-0.00021432,- 0.00032329,0.00186369,-0.00091764,0.00495483,-0.00415839,0.00058968,0. 00001463,-0.00203129,-0.00057526,-0.00037316,-0.00020900,0.00005373,-0 .00000297,0.00020244,-0.00020698,-0.00089761,-0.00019456,0.00038333,0. 00003417,0.00024309,0.00010235,-0.00070543,-0.01297213,0.00052284,0.00 034144,-0.00285719,-0.00143728,0.00018364,0.00066543,-0.00000558,-0.00 036808,-0.00131743,0.00044068,0.00003449,0.00028286,-0.00005915,-0.002 04870,-0.00137600,0.00115712,0.00088270,-0.00018807,0.00020225,-0.0032 5249,-0.23660039,-0.06441010,-0.00753061,0.51116543,0.00001733,0.00000 637,-0.00000509,0.00004148,-0.00001027,-0.00002565,-0.00000392,0.00000 102,-0.00001453,0.00000300,-0.00000320,-0.00000807,-0.00000535,-0.0000 0187,0.00000422,0.00000091,0.00000347,0.00000012,-0.00000181,-0.000001 18,0.00000202,-0.00000118,-0.00000036,-0.00000169,-0.00000042,0.000000 45,0.00000197,-0.00002561,0.00001156,0.00002182,-0.00003830,-0.0000113 9,0.00002903,0.00000119,-0.00000224,0.00002131,-0.00000091,0.00000145, -0.00001031,-0.00000291,0.00000125,0.00001138,0.00000291,0.00000142,-0 .00000426,0.00000349,-0.00002096,-0.00001052,0.00000008,0.00001713,0.0 0000881,-0.00000686,0.00000920,0.00000887,0.00000197,-0.00001201,-0.00 000744,-0.00000265,-0.00000004,0.00000231,0.00000056,0.00000148,0.0000 0081,0.00000018,0.00000045,-0.00000296,0.00000821,0.00000509,-0.000009 99,0.00003711,-0.00000853,-0.00004330,-0.00000765,-0.00001876,-0.00001 598,0.00001840,-0.00001102,-0.00001604,0.00001911,0.00000889,-0.000022 87,0.00000551,-0.00000297,0.00000292,-0.00000557,0.00000018,0.00000429 ,-0.00000260,-0.00000563,0.00000374,0.00000034,-0.00000036,0.00000167, -0.00000580,-0.00000206,0.00000281,-0.00002151,0.00000956,0.00004827,- 0.00007537,0.00001109,0.00006502,0.00000175,0.00003147,0.00002300,0.00 001080,-0.00001118,-0.00001304,-0.00002081,0.00001814,0.00002508,0.000 00645,-0.00000222,-0.00001149,0.00004425,-0.00001596,0.00000032,-0.000 03545,0.00001686,0.00001215,-0.00002721,-0.00000080,0.00000639,-0.0000 9196,-0.00005265,-0.00029272,-0.00046304,-0.00053867,-0.00014168,0.000 22374,-0.00043485,-0.00130155,0.00009979,0.00005034,-0.00001205,0.0000 9438,0.00000259,-0.00003617,0.00001531,0.00006307,0.00001976,-0.000078 16,0.00026101,0.00006930,0.00006480,-0.00002592,0.00003505,0.00003720, 0.00000879,0.00001909,-0.00012257,-0.00001729,0.00026061,0.00024616,0. 00021058,0.00030188,0.00025831,0.00052546,0.00147732,-0.00072696,-0.00 004236,0.00123442,0.00164906,0.00005948,-0.00084057,-0.00013550,0.0000 7486,0.00023716,-0.00000399,-0.00000619,-0.00000349,-0.00003610,0.0000 8022,-0.00008289,0.00002491,-0.00005443,0.00008404,0.00002430,0.000012 63,0.00007157,0.00000879,0.00000710,-0.00002862,0.00000323,-0.00000831 ,0.00000012,0.00000184,0.00000236,0.00000569,-0.00000502,-0.00000021,- 0.00000118,-0.00000639,0.01083635,0.00998335,-0.00239970,0.00022645,-0 .00301034,0.00057138,0.00004849,-0.00017015,-0.00011126,-0.00030973,0. 00052254,0.00003134,-0.00011826,-0.00163071,0.00059739,-0.00016758,0.0 0222637,0.00010305,0.00004399,0.00001230,0.00000496,-0.00004775,0.0000 2486,-0.00032380,-0.00007343,0.00083351,0.00104371,0.00055041,0.000638 30,0.00003490,0.00642732,0.00119434,0.00010841,-0.00004819,0.00088042, 0.00013542,-0.00005168,-0.00009028,-0.00013081,-0.00000221,0.00046721, -0.00004450,-0.00012054,-0.00006304,0.00008264,0.00024539,0.00016274,- 0.00005193,-0.00006647,-0.00010179,-0.00578272,-0.04573792,-0.14996205 ,0.02162171,0.02208785,0.34737860,0.00007554,0.00001347,-0.00002096,0. 00013695,-0.00000482,-0.00004964,0.00000572,0.00001071,0.00000167,0.00 002075,0.00001190,0.00001094,-0.00001691,-0.00000998,0.00000325,0.0000 0298,0.00000535,-0.00000224,-0.00000494,-0.00000437,0.00000203,-0.0000 0131,-0.00000014,-0.00000029,-0.00000678,0.00000543,0.00000118,-0.0001 0410,0.00001481,0.00004529,-0.00012848,-0.00005353,0.00003965,-0.00003 278,-0.00001799,0.00001423,0.00001871,0.00000647,-0.00001218,-0.000028 66,-0.00001609,-0.00000784,0.00001380,0.00000779,-0.00000023,0.0000435 2,-0.00001096,-0.00001573,-0.00002732,0.00001248,0.00001100,-0.0000390 7,0.00001321,0.00001610,0.00001427,-0.00002028,-0.00000804,-0.00000113 ,0.00000041,0.00000275,-0.00000280,0.00000075,-0.00000111,0.00000212,- 0.00000265,-0.00000090,0.00012371,0.00003022,0.00008264,0.00032190,0.0 0000659,0.00015638,0.00005102,0.00006220,-0.00004847,0.00008477,-0.000 03907,0.00001013,0.00002461,0.00004351,-0.00004376,-0.00000858,-0.0000 0105,-0.00000874,-0.00000806,-0.00000659,0.00000848,-0.00000507,-0.000 01017,0.00000562,-0.00001565,-0.00000816,0.00000316,-0.00003263,-0.000 01468,-0.00000880,-0.00017958,-0.00005086,-0.00012356,-0.00047135,-0.0 0010916,0.00006183,-0.00018375,0.00000279,-0.00001224,0.00007470,-0.00 003935,0.00000474,-0.00011014,0.00003524,0.00001010,0.00004542,0.00001 072,-0.00001137,0.00012572,0.00003819,0.00005188,-0.00009154,0.0000010 7,-0.00003773,-0.00009706,-0.00006054,-0.00004093,0.00006927,-0.000044 26,0.00013165,0.00135968,-0.00006122,0.00012644,0.00040394,-0.00045106 ,-0.00158583,0.00035073,0.00000579,0.00009164,0.00028707,0.00016246,-0 .00013541,0.00002818,0.00015951,-0.00002559,-0.00000012,0.00007608,0.0 0015578,-0.00000254,-0.00001263,-0.00001297,0.00003741,0.00001114,0.00 002861,-0.00022275,0.00005602,0.00023556,-0.00059074,-0.00062912,0.000 18372,-0.00286388,-0.00258655,0.00444127,-0.00150410,-0.00032210,0.001 25269,0.00244086,0.00066527,-0.00050820,-0.00048237,0.00006735,0.00025 805,0.00015671,-0.00000332,0.00003743,0.00006011,0.00055997,-0.0001485 4,0.00003105,-0.00034244,0.00017743,-0.00011565,-0.00023003,-0.0000035 4,0.00003205,0.00014705,-0.00004439,-0.00000129,-0.00002412,0.00001342 ,-0.00001054,-0.00001920,-0.00000281,-0.00000891,-0.00001689,-0.000001 84,0.02105629,0.00446207,-0.00274143,-0.00224790,-0.00032271,-0.001799 77,0.00004897,0.00007388,-0.00022252,0.00148625,-0.00125729,-0.0002368 7,-0.00523265,0.00481496,-0.00469262,-0.00044524,-0.00182586,0.0013224 5,0.00014464,0.00006601,0.00004660,0.00003820,-0.00019467,0.00009130,0 .00052051,0.00009471,0.00017497,0.00034579,-0.00033726,0.00075540,0.00 090040,-0.00225088,-0.00052724,0.00052543,-0.00050367,0.00024076,0.000 10610,-0.00007680,-0.00000058,0.00004686,-0.00012321,0.00025774,-0.000 00837,-0.00007153,-0.00005796,0.00066552,0.00086926,-0.00013167,-0.000 30124,0.00022033,-0.00025865,-0.07453301,0.00074811,-0.04241952,0.0276 7300,-0.00536892,-0.00799869,0.03546872,0.00002788,0.00001273,-0.00000 467,0.00005577,-0.00002541,-0.00002361,0.00001569,-0.00000500,0.000012 75,0.00001626,-0.00000477,0.00000100,-0.00001312,-0.00000295,0.0000001 0,0.00000149,0.00000454,0.00000063,-0.00000025,0.00000207,0.00000053,- 0.00000148,-0.00000018,-0.00000002,-0.00000185,0.00000265,-0.00000065, -0.00003982,0.00003114,0.00001936,-0.00004456,0.00001372,0.00000611,-0 .00002839,0.00000338,-0.00001061,0.00001156,-0.00000332,0.00000070,-0. 00001760,0.00000080,-0.00000271,0.00000793,0.00000231,0.00000137,0.000 00572,-0.00006124,-0.00000815,0.00000182,0.00005017,0.00000459,-0.0000 1404,0.00002541,0.00000665,0.00000548,-0.00003278,-0.00000493,-0.00000 206,0.00000201,0.00000156,-0.00000324,0.00000218,0.00000049,0.00000260 ,0.00000095,-0.00000051,0.00005084,0.00000387,0.00003688,0.00016901,-0 .00003385,0.00006870,-0.00003011,-0.00006918,-0.00003855,0.00003254,-0 .00003306,0.00002604,0.00001419,-0.00000870,-0.00000760,-0.00000581,-0 .00000016,-0.00000715,0.00000238,0.00000555,0.00000062,0.00000284,0.00 000053,-0.00000789,-0.00000700,-0.00000192,0.00000159,0.00000438,0.000 00460,-0.00000197,-0.00009254,0.00004597,-0.00005237,-0.00020260,0.000 10508,-0.00000659,-0.00000034,0.00010542,0.00001588,-0.00000190,-0.000 05041,-0.00000521,-0.00004446,0.00005128,0.00000755,0.00000919,-0.0000 1122,-0.00000567,0.00016881,-0.00011211,0.00005122,-0.00015887,0.00009 975,-0.00005860,-0.00009480,0.00001138,-0.00003380,0.00032482,0.000100 44,0.00028093,0.00170045,-0.00089043,-0.00024943,-0.00029365,-0.000770 50,0.00029621,-0.00003478,0.00002903,-0.00006027,0.00015978,-0.0001528 6,-0.00002918,0.00003694,-0.00009894,0.00002827,-0.00007375,0.00028227 ,0.00009933,-0.00010807,0.00006466,-0.00003840,-0.00003305,0.00002857, 0.00000257,-0.00019053,0.00003423,0.00012986,-0.00083789,0.00017185,-0 .00024865,-0.00332008,0.00169518,0.00006065,0.00021302,0.00107147,-0.0 0041611,-0.00030429,-0.00148021,0.00027116,0.00000706,0.00021730,-0.00 002128,0.00001333,-0.00008084,-0.00001096,0.00038022,-0.00017281,0.000 34331,-0.00028278,0.00012712,-0.00018704,-0.00030770,-0.00002766,-0.00 022421,0.00007893,0.00007953,-0.00001560,0.00002809,0.00002447,-0.0000 2380,0.00002026,0.00000329,0.00000836,-0.00002947,0.00000436,0.0000014 2,0.00416093,0.00966385,0.02586373,-0.00144429,0.00190707,-0.00066115, 0.00101679,0.00018101,0.00006617,-0.00015470,0.00052615,-0.00040939,0. 00358836,-0.00219045,0.00057975,-0.00022267,-0.00465445,0.00462939,-0. 00020049,-0.00012665,-0.00000883,-0.00015002,0.00025099,-0.00010633,-0 .00038532,0.00003436,0.00022901,0.00090962,-0.00176677,0.00157115,-0.0 0287488,0.00261253,-0.00043372,0.00071976,-0.00200974,-0.00014621,0.00 026190,0.00025927,-0.00007458,-0.00035794,-0.00086655,0.00052445,0.000 02919,0.00007052,-0.00004412,-0.00127695,-0.00054709,0.00061268,0.0004 8752,-0.00021022,0.00013890,0.00113161,-0.11261978,0.00413948,-0.00446 403,-0.00490305,-0.06350823,0.00300403,0.10608154,0.00002147,0.0000076 7,-0.00000688,0.00005553,-0.00001115,-0.00003658,-0.00001024,0.0000026 9,-0.00002711,0.00000105,-0.00000466,-0.00001369,-0.00000591,-0.000002 14,0.00000679,0.00000099,0.00000471,-0.00000018,-0.00000294,-0.0000022 3,0.00000320,-0.00000155,-0.00000065,-0.00000266,-0.00000028,-0.000000 12,0.00000330,-0.00003231,0.00001255,0.00003086,-0.00005305,-0.0000206 1,0.00004610,0.00000924,-0.00000439,0.00003733,-0.00000417,0.00000321, -0.00001641,-0.00000039,0.00000236,0.00001964,0.00000275,0.00000166,-0 .00000747,0.00000298,-0.00002282,-0.00001437,0.00000039,0.00001915,0.0 0001235,-0.00000728,0.00001007,0.00001211,0.00000181,-0.00001385,-0.00 001026,-0.00000359,-0.00000018,0.00000318,0.00000117,0.00000186,0.0000 0114,0.00000003,0.00000048,-0.00000414,0.00000472,0.00000837,-0.000024 26,0.00003190,-0.00000517,-0.00008339,-0.00000521,-0.00001396,-0.00001 866,0.00002340,-0.00001522,-0.00002841,0.00002845,0.00001513,-0.000036 48,0.00001108,-0.00000621,0.00000601,-0.00000924,0.00000035,0.00000697 ,-0.00000399,-0.00000942,0.00000662,0.00000156,-0.00000065,0.00000243, -0.00001398,-0.00000457,0.00000481,-0.00001732,0.00000485,0.00009184,- 0.00010020,-0.00001988,0.00011723,-0.00000739,0.00003268,0.00002945,0. 00001654,-0.00001677,-0.00001962,-0.00002566,0.00002185,0.00003761,0.0 0000826,-0.00000159,-0.00001673,0.00003417,-0.00000074,-0.00001401,-0. 00002062,0.00000460,0.00004056,-0.00002291,-0.00000316,0.00002010,-0.0 0028898,-0.00019311,-0.00069215,-0.00137708,-0.00018439,0.00058024,0.0 0061098,-0.00054514,-0.00267319,0.00023188,0.00003046,0.00017360,0.000 12839,0.00007250,-0.00005827,0.00002982,0.00017116,0.00002488,-0.00004 653,0.00027813,0.00029601,0.00014910,-0.00006142,0.00004012,0.00008899 ,-0.00000470,0.00003559,-0.00013880,-0.00000406,0.00028733,0.00077384, 0.00018834,0.00058621,0.00246880,-0.00103672,0.00273789,-0.00158709,-0 .00035159,0.00248368,0.00398157,0.00059418,-0.00183797,-0.00031729,0.0 0006778,0.00038062,0.00000376,0.00000947,0.00001852,-0.00022164,0.0002 6965,-0.00033448,0.00017508,-0.00016590,0.00026213,0.00016036,0.000023 07,0.00023859,-0.00001698,-0.00002772,-0.00005591,-0.00000894,-0.00003 262,0.00000963,-0.00000062,0.00000511,0.00001016,0.00000316,-0.0000002 4,0.00000008,-0.00005952,-0.00269854,-0.04203072,-0.00380197,-0.000795 74,-0.00493816,0.00083376,-0.00016204,-0.00036184,0.00100152,-0.002042 65,0.00020903,-0.00826843,0.00243903,-0.00200201,0.00105011,0.00451478 ,-0.00222594,0.00023199,0.00014018,0.00009921,0.00013236,-0.00036470,0 .00015589,0.00022355,0.00001313,0.00059253,0.00213240,0.00154983,0.001 08555,0.00085221,0.00229620,0.00871215,-0.00001116,0.00027918,0.001691 60,0.00030182,-0.00012999,-0.00019301,-0.00020416,0.00037539,0.0009399 3,-0.00008475,-0.00036465,-0.00016209,0.00114306,0.00173004,0.00001765 ,-0.00047658,0.00000661,-0.00037613,-0.04779097,0.01511832,-0.74372974 ,-0.00532701,-0.06211474,-0.07042763,0.05315724,0.03262944,0.85304501, -0.00049136,-0.00016519,0.00011289,-0.00140987,0.00032025,0.00069971,0 .00003192,0.00003696,0.00033973,-0.00018302,-0.00006075,-0.00001466,0. 00014993,0.00007866,-0.00004311,-0.00007428,-0.00017045,0.00006094,0.0 0006236,0.00003196,-0.00003910,0.00001993,-0.00000737,0.00000961,-0.00 002048,0.00001365,-0.00002779,0.00077117,-0.00036682,-0.00052999,0.001 08044,-0.00010197,-0.00076014,0.00004981,0.00006350,-0.00042039,-0.000 00416,-0.00002753,0.00014369,0.00022814,0.00008116,-0.00008061,-0.0001 4159,-0.00008723,0.00004872,-0.00015021,0.00036146,0.00013175,0.000056 10,-0.00026654,-0.00008561,0.00020425,-0.00017483,-0.00011823,-0.00005 752,0.00018987,0.00006202,0.00001980,-0.00001401,-0.00001940,0.0000138 1,-0.00001636,-0.00000387,-0.00000920,-0.00000489,0.00001076,0.0022503 2,0.00187061,0.00172413,0.00355838,0.00084698,0.00317314,0.00017312,0. 00044904,0.00002508,0.00060174,0.00067438,0.00012113,-0.00177025,-0.00 058051,0.00048679,-0.00007850,-0.00099143,-0.00021231,0.00001937,-0.00 007626,-0.00002650,-0.00000245,0.00004895,-0.00002316,-0.00008864,0.00 001250,-0.00001322,-0.00023789,-0.00004702,0.00038498,-0.00211792,-0.0 0280478,-0.00218954,-0.00350356,0.00054699,-0.00035574,-0.00084793,-0. 00048804,-0.00031949,0.00026680,0.00005978,0.00006391,0.00009805,-0.00 071761,-0.00058493,-0.00007551,0.00011250,0.00019685,-0.03909348,-0.01 083011,-0.01298641,-0.27089046,-0.14508453,-0.11271935,0.00537099,0.00 411802,-0.00060470,-0.00003436,-0.00080121,-0.00070509,-0.00094839,-0. 00092757,0.00025111,0.00015022,-0.00024734,-0.00007684,-0.00025180,-0. 00049368,-0.00020227,0.00176248,-0.00037694,-0.00052519,-0.00017575,0. 00022874,0.00029376,-0.00000037,0.00011402,-0.00000296,0.00003033,0.00 026876,-0.00003974,0.00013002,-0.00044578,0.00018947,0.00016858,0.0001 6482,0.00003871,0.00100522,0.00172101,0.00060428,0.00061261,0.00013236 ,0.00000176,0.00005305,0.00051274,-0.00008975,-0.00009905,-0.00013054, 0.00008178,-0.00048874,0.00047022,0.00034456,0.00055748,-0.00014479,0. 00012486,-0.00879597,-0.00626202,-0.00872849,0.00429028,-0.00280872,0. 00651304,0.00507470,0.00651212,0.00528250,0.00072015,0.00235646,-0.000 72010,0.00002909,-0.00012852,0.00014694,-0.00022006,-0.00010551,-0.000 09661,-0.00014871,-0.00016754,-0.00008609,-0.00002466,-0.00005773,-0.0 0002162,-0.00028708,-0.00009227,0.00011202,-0.00029736,0.00014175,-0.0 0024318,-0.00022644,-0.00014492,0.00014122,-0.00021935,0.00004839,-0.0 0021951,0.00002049,0.00000882,0.00000931,0.00008423,-0.00003478,0.0001 1303,0.00006254,-0.00000077,0.00002124,-0.00000037,0.00000655,0.000034 18,0.00000202,-0.00001930,0.00001262,0.00020629,0.00015946,0.00001392, 0.00021683,-0.00003557,-0.00008960,-0.00011894,0.00001657,0.00004050,0 .00024162,-0.00009508,0.00007942,-0.00013926,0.00004587,-0.00007734,0. 00043408,0.00021266,0.00008441,-0.00040974,-0.00023754,-0.00027113,-0. 00007558,-0.00033223,-0.00004152,0.00003116,0.00029477,0.00001984,0.00 007955,0.00014129,-0.00000649,0.30323892,0.00024044,0.00000841,-0.0000 7918,0.00055805,0.00027621,0.00005603,-0.00009389,0.00018953,0.0000934 7,0.00000823,0.00003323,0.00010567,-0.00002362,-0.00001758,0.00000684, -0.00002668,-0.00007583,0.00001903,-0.00002401,-0.00002221,-0.00000731 ,0.00000268,-0.00001436,0.00000259,-0.00011083,0.00007128,0.00001493,- 0.00036596,-0.00013287,0.00008745,-0.00071591,-0.00078752,0.00019566,- 0.00004982,-0.00014266,-0.00000494,0.00007108,0.00004274,-0.00005090,0 .00000128,-0.00007063,-0.00010638,-0.00002468,-0.00000740,0.00003211,0 .00011480,0.00015599,-0.00001170,-0.00010877,-0.00008249,0.00002695,-0 .00008687,-0.00002859,0.00002567,0.00003210,-0.00001526,-0.00001340,-0 .00000150,-0.00000206,0.00000543,-0.00000491,-0.00000118,-0.00000346,0 .00000500,-0.00001548,-0.00000409,0.00712284,-0.00245241,0.00401510,-0 .00073597,-0.00190410,-0.00701621,-0.00001963,-0.00064375,0.00075249,0 .00067666,-0.00035448,-0.00002213,-0.00007783,0.00076849,-0.00091680,- 0.00022642,-0.00012414,-0.00033889,-0.00023366,0.00032034,0.00019102,- 0.00000902,-0.00013322,0.00004394,-0.00040491,0.00012221,0.00018290,0. 00012989,-0.00010718,0.00056380,-0.00331789,0.00458134,0.00175068,0.00 144397,0.00043088,0.00076416,0.00009343,0.00063551,0.00011368,0.000023 27,-0.00019796,-0.00003061,-0.00057695,0.00021219,0.00012357,0.0002306 3,0.00012004,-0.00007083,0.01660740,0.02245827,0.00966050,-0.18167417, -0.16305774,-0.08588418,0.01037227,-0.00420956,0.00242427,-0.00031694, 0.00026656,-0.00043163,-0.00020048,0.00014043,-0.00009150,-0.00017431, 0.00011062,0.00006136,0.00001163,-0.00026201,0.00007169,-0.00133873,-0 .00022738,-0.00025238,0.00005639,-0.00006814,-0.00005605,0.00006951,-0 .00000195,0.00001335,-0.00000535,-0.00005370,0.00001411,-0.00034830,-0 .00035189,0.00001662,-0.00001979,-0.00002468,-0.00000851,0.00020272,-0 .00046319,0.00017999,0.00023047,-0.00014315,0.00006703,0.00015702,-0.0 0009631,-0.00002983,-0.00003975,0.00004377,-0.00000424,0.00025005,0.00 018723,0.00014208,-0.00018043,-0.00014145,-0.00015325,-0.00074184,-0.0 0045170,-0.00051009,-0.00048654,-0.00019711,0.00002157,0.00008451,-0.0 0170495,0.00004441,0.00016371,0.00030747,0.00009303,-0.00008633,-0.000 04535,-0.00005247,0.00014193,-0.00006546,-0.00001674,-0.00001904,-0.00 001681,0.00019861,-0.00002854,0.00004982,0.00003904,0.00002001,0.00011 438,0.00003686,0.00002034,0.00006174,0.00002429,0.00003496,0.00005210, -0.00000568,-0.00009828,0.00005642,-0.00008887,0.00000826,-0.00000470, -0.00000462,-0.00000606,0.00001807,-0.00000946,-0.00000272,-0.00001505 ,0.00000091,0.00000851,-0.00001210,0.00000607,-0.00000534,0.00000025,0 .00000834,-0.00001681,-0.00009577,-0.00004772,-0.00000003,-0.00007271, -0.00002501,0.00002269,0.00002144,0.00000344,-0.00003479,-0.00010648,- 0.00002083,0.00003405,0.00003981,0.00002801,-0.00002097,-0.00014516,0. 00000349,0.00000748,0.00016878,-0.00000448,-0.00002827,0.00005884,-0.0 0000484,0.00001890,-0.00005095,-0.00000151,0.00003313,-0.00003527,0.00 000788,0.15382133,0.14732239,-0.00007961,-0.00003778,0.00002220,-0.000 28575,0.00015556,0.00019142,0.00013446,0.00002433,0.00028019,0.0000008 6,0.00002213,0.00006741,0.00001762,0.00001011,-0.00002773,-0.00000720, -0.00005510,0.00005335,0.00002003,0.00001187,-0.00002172,0.00000428,0. 00000099,0.00000771,-0.00006065,0.00001852,-0.00002547,0.00012200,-0.0 0008591,-0.00017882,0.00016910,0.00010036,-0.00050389,-0.00021140,-0.0 0000541,-0.00024080,0.00006746,-0.00001268,0.00003951,0.00001532,-0.00 000833,-0.00013018,-0.00003976,-0.00002366,0.00005711,-0.00001015,0.00 008242,0.00004555,-0.00000316,-0.00005991,-0.00003223,0.00002946,-0.00 003618,-0.00003423,-0.00000497,0.00003859,0.00002100,0.00000719,-0.000 00275,-0.00000676,-0.00000153,-0.00000399,-0.00000202,-0.00000020,-0.0 0000270,0.00000659,0.00271985,0.00036727,0.00052192,0.00125473,-0.0034 0627,0.00135513,0.00046024,0.00008235,-0.00064489,0.00065943,0.0003541 1,0.00019258,-0.00124317,-0.00089488,0.00041408,-0.00028021,0.00052688 ,-0.00014115,0.00006809,-0.00008653,-0.00004434,0.00000521,0.00003454, -0.00000784,-0.00011502,0.00008159,-0.00000024,0.00080818,-0.00002769, -0.00081919,-0.00131189,0.00046505,-0.00395558,-0.00062875,0.00092710, -0.00046181,-0.00039299,0.00031774,-0.00008660,0.00012180,-0.00001577, 0.00006664,-0.00017651,-0.00034426,-0.00038812,0.00001371,0.00004338,0 .00011418,-0.01145485,0.00157449,-0.01186530,-0.11521218,-0.07331060,- 0.06771163,0.00099520,-0.00037168,0.00804565,-0.00001525,-0.00037570,- 0.00027532,-0.00068148,-0.00051167,0.00015579,-0.00001039,-0.00005962, 0.00011190,-0.00007807,-0.00021608,-0.00009443,0.00002694,-0.00036532, 0.00062722,0.00006515,0.00015036,0.00022162,0.00003142,0.00005499,-0.0 0002173,0.00000517,0.00016550,-0.00003116,0.00014274,0.00006697,0.0000 9771,0.00008689,0.00009500,0.00000968,0.00062406,0.00097566,0.00021199 ,0.00045015,0.00003004,-0.00002579,0.00010418,0.00023303,-0.00022114,- 0.00005885,-0.00005349,0.00008568,-0.00007227,0.00026561,0.00004974,0. 00013850,-0.00018067,0.00001260,-0.00464153,-0.00280730,-0.00588048,0. 00144947,-0.00137306,0.00369473,0.00442707,0.00243859,-0.00062504,0.00 013738,0.00121142,-0.00024209,0.00009838,-0.00007725,0.00005675,-0.000 08725,-0.00009602,-0.00007155,-0.00004235,-0.00001914,-0.00016304,-0.0 0003338,-0.00000107,0.00001209,-0.00014379,-0.00001066,0.00015093,-0.0 0014624,0.00007940,-0.00012514,-0.00018717,-0.00008153,0.00013103,-0.0 0014334,0.00004721,-0.00014345,0.00001393,0.00000138,0.00000056,0.0000 3065,-0.00001475,0.00007497,0.00003919,-0.00000442,0.00000780,0.000002 00,-0.00000498,0.00001695,0.00000035,0.00000170,0.00000569,0.00010414, 0.00004611,-0.00005562,0.00012775,-0.00005483,-0.00010240,-0.00006500, 0.00001488,0.00004283,0.00013377,-0.00005975,0.00000178,-0.00008583,0. 00003114,-0.00002476,0.00032503,0.00011724,-0.00000484,-0.00028726,-0. 00012687,-0.00013594,-0.00004361,-0.00016745,0.00005191,0.00002314,0.0 0013620,-0.00002057,0.00004034,0.00007232,-0.00006207,0.12203574,0.074 04485,0.07829356,-0.00004683,-0.00000662,0.00001351,-0.00008034,-0.000 00167,0.00002697,-0.00000250,-0.00000790,-0.00000154,-0.00001179,-0.00 000963,-0.00000850,0.00000902,0.00000643,-0.00000169,-0.00000169,-0.00 000249,0.00000151,0.00000304,0.00000332,-0.00000109,0.00000056,-0.0000 0006,0.,0.00000424,-0.00000346,-0.00000061,0.00006369,-0.00000353,-0.0 0002576,0.00007624,0.00003869,-0.00002258,0.00001916,0.00001251,-0.000 00821,-0.00001155,-0.00000479,0.00000721,0.00001740,0.00001169,0.00000 666,-0.00000832,-0.00000488,-0.00000016,-0.00003140,-0.00000626,0.0000 0912,0.00002080,0.00000290,-0.00000636,0.00002574,-0.00000375,-0.00000 973,-0.00000969,0.00000665,0.00000431,0.00000013,0.00000026,-0.0000015 3,0.00000144,0.00000010,0.00000108,-0.00000099,0.00000221,0.00000032,- 0.00006955,-0.00001822,-0.00004783,-0.00016390,-0.00000525,-0.00009409 ,-0.00004614,-0.00006493,0.00001970,-0.00005020,0.00001800,-0.00000035 ,-0.00001225,-0.00003200,0.00002491,0.00000540,-0.00000038,0.00000433, 0.00000537,0.00000704,-0.00000508,0.00000433,0.00000634,-0.00000608,0. 00000899,0.00000536,-0.00000134,0.00002001,0.00001080,0.00000631,0.000 09429,0.00004299,0.00007745,0.00024829,0.00010199,-0.00002144,0.000123 67,0.00003351,0.00001427,-0.00005348,0.00000570,-0.00000737,0.00006500 ,-0.00000967,-0.00000313,-0.00002998,-0.00001011,0.00000550,-0.0000519 1,-0.00004504,-0.00002731,0.00003091,0.00001662,0.00001883,0.00004613, 0.00004178,0.00002285,0.00001636,0.00001213,-0.00006121,0.00008537,-0. 00040957,0.00013303,-0.00027393,-0.00056636,0.00017928,-0.00018414,0.0 0012529,0.00009638,-0.00009128,-0.00014672,0.00004730,0.00000593,-0.00 007152,0.00001845,-0.00014391,0.00021473,0.00019579,-0.00001826,0.0000 1577,-0.00001462,-0.00001489,0.00000541,-0.00000750,-0.00002899,0.0000 2692,0.00001264,0.00002323,0.00032372,-0.00005951,-0.00058104,0.000433 45,-0.00028100,0.00039623,0.00079260,-0.00019224,-0.00001710,-0.000912 55,-0.00008626,0.00019881,0.00004330,-0.00012356,-0.00010079,-0.000013 44,-0.00000388,-0.00001886,-0.00025867,0.00006841,-0.00001918,0.000175 35,-0.00008023,0.00003764,0.00011344,0.00000336,-0.00001317,-0.0000777 8,0.00001334,0.00000008,0.00000870,-0.00000795,0.00000766,0.00001070,0 .00000417,0.00000318,0.00000886,0.00000206,0.00586680,0.00073622,-0.00 177086,0.00047939,0.00037670,0.00031539,0.00006357,-0.00008467,-0.0000 3320,0.00026145,-0.00016257,-0.00026747,0.00049006,0.00088705,-0.00014 928,-0.00004268,-0.00001750,0.00080072,-0.00006506,-0.00002865,0.00000 152,-0.00001646,0.00005277,-0.00003542,0.00004697,0.00002783,-0.000156 90,-0.00004385,0.00001377,-0.00006333,-0.00016243,-0.00113145,0.000303 90,-0.00012848,-0.00011465,-0.00005935,0.00005883,0.00004880,-0.000011 78,-0.00008627,0.00002576,0.00003819,0.00001949,-0.00002415,-0.0000047 8,-0.00010277,0.00020811,-0.00000476,0.00006569,-0.00010303,0.00004835 ,0.00218907,0.00036919,0.00159036,-0.06896504,0.00730019,-0.00517176,- 0.00683453,-0.00097982,-0.00047153,-0.00002658,-0.00002577,-0.00001977 ,0.59844497,-0.00004976,-0.00001680,0.00001086,-0.00009609,0.00002529, 0.00003840,-0.00001634,0.00000077,-0.00001325,-0.00002160,0.00000199,- 0.00000369,0.00001807,0.00000546,-0.00000130,-0.00000201,-0.00000588,0 .00000026,0.00000188,-0.00000089,-0.00000123,0.00000198,0.00000048,0.0 0000011,0.00000413,-0.00000418,0.00000024,0.00006985,-0.00003475,-0.00 003248,0.00008343,0.00000450,-0.00001801,0.00003693,0.00000259,0.00000 627,-0.00001729,0.00000136,0.00000263,0.00002469,0.00000343,0.00000445 ,-0.00001109,-0.00000443,-0.00000119,-0.00001565,0.00006702,0.00001217 ,0.00000481,-0.00005701,-0.00000780,0.00002371,-0.00003005,-0.00001089 ,-0.00000894,0.00004110,0.00000745,0.00000254,-0.00000221,-0.00000244, 0.00000413,-0.00000251,-0.00000028,-0.00000352,-0.00000018,0.00000095, -0.00009247,-0.00001516,-0.00006356,-0.00028324,0.00003152,-0.00012702 ,0.00000962,0.00004270,0.00005348,-0.00006214,0.00004726,-0.00002890,- 0.00001969,-0.00000543,0.00002159,0.00000859,0.00000114,0.00001028,-0. 00000016,-0.00000294,-0.00000342,-0.00000134,0.00000313,0.00000631,0.0 0001219,0.00000474,-0.00000235,0.00001179,0.00000051,0.00000547,0.0001 5187,-0.00002037,0.00009746,0.00036687,-0.00003278,-0.00001155,0.00007 686,-0.00010883,-0.00000933,-0.00002616,0.00007160,0.00000518,0.000080 29,-0.00006359,-0.00001075,-0.00002311,0.00000807,0.00000901,-0.000183 87,0.00008103,-0.00006062,0.00016443,-0.00008381,0.00006312,0.00011372 ,0.00001145,0.00004240,-0.00034170,-0.00006698,-0.00042710,-0.00255079 ,0.00004395,0.00027332,0.00007769,0.00067090,0.00003420,-0.00014923,0. 00006276,0.00004500,-0.00022629,0.00003818,0.00009522,-0.00003069,0.00 002163,0.00001014,-0.00002272,-0.00005722,-0.00019786,0.00013336,-0.00 005746,0.00005802,0.00002197,-0.00002672,-0.00000876,0.00007519,-0.000 01128,-0.00001688,0.00108401,0.00029837,0.00028444,0.00236077,0.000413 61,-0.00026472,0.00015212,-0.00079206,0.00016628,-0.00084844,0.0007686 4,-0.00033730,0.00018896,-0.00024385,-0.00004847,-0.00008438,0.0000878 8,-0.00000233,-0.00031857,-0.00010620,-0.00020265,0.00020135,0.0000472 5,0.00009377,0.00030724,0.00013562,0.00019113,-0.00007366,-0.00012598, 0.00002355,-0.00001982,-0.00001189,0.00001037,-0.00000738,0.00000828,- 0.00000192,0.00002468,0.00000520,0.00000011,0.00064607,-0.00055600,-0. 00495681,-0.00029835,-0.00149358,-0.00038223,-0.00017207,-0.00021429,- 0.00013482,-0.00009169,-0.00071571,0.00063141,-0.00121158,0.00010585,0 .00032284,0.00047263,0.00040181,0.00059689,0.00007063,0.00004777,0.000 02123,0.00001295,-0.00003254,0.00002243,-0.00022598,-0.00016093,0.0003 2406,-0.00013575,-0.00021809,-0.00010677,0.00040675,0.00123476,0.00079 737,-0.00023767,0.00085664,0.00035042,-0.00001915,-0.00018092,-0.00001 217,0.00005920,0.00060715,-0.00002692,-0.00002248,-0.00016047,0.000000 71,0.00071121,0.00055704,-0.00034259,-0.00032461,-0.00002974,-0.000069 17,0.00095177,-0.07049394,-0.00026375,0.00588178,-0.14833140,0.0390030 9,0.00179230,0.00684491,0.01672924,-0.00014539,0.00001592,-0.00007626, 0.01102932,0.49892664,-0.00000284,0.00000151,0.00000225,-0.00000617,-0 .00000643,0.00000455,0.00000727,-0.00000359,0.00001027,0.00000341,-0.0 0000192,0.00000233,-0.00000164,0.00000050,-0.00000192,0.,0.00000011,0. 00000023,0.00000104,0.00000179,-0.00000075,0.00000007,0.00000009,0.000 00067,0.00000024,0.00000026,-0.00000111,0.00000390,0.00000743,-0.00000 475,0.00000860,0.00001627,-0.00001129,-0.00000853,0.00000398,-0.000013 66,0.00000311,-0.00000251,0.00000568,-0.00000331,0.00000140,-0.0000044 1,0.00000087,-0.00000021,0.00000203,-0.00000391,-0.00001656,0.00000269 ,0.00000384,0.00001315,-0.00000311,0.00000106,0.00000574,-0.00000264,- 0.00000026,-0.00000695,0.00000212,0.00000047,0.00000096,-0.00000068,-0 .00000134,0.00000021,-0.00000003,0.00000080,0.00000053,0.00000129,0.00 000584,-0.00000317,0.00000931,0.00002526,-0.00000678,0.00002111,-0.000 01997,-0.00003551,-0.00000604,-0.00000282,-0.00000657,0.00001707,-0.00 000225,-0.00001271,0.00000870,-0.00000254,0.00000034,-0.00000306,0.000 00442,0.00000447,-0.00000211,0.00000306,0.00000317,-0.00000614,-0.0000 0145,0.00000032,-0.00000010,0.00000836,0.00000469,0.00000059,-0.000013 74,0.00002301,-0.00002111,-0.00000272,0.00006721,-0.00002397,0.0000239 0,0.00004022,-0.00000032,-0.00001762,-0.00001879,0.00000035,0.00000122 ,0.00001293,-0.00000720,-0.00000395,-0.00000525,0.00000332,0.00004500, -0.00004675,0.00001497,-0.00004691,0.00003676,-0.00002198,-0.00002145, 0.00001166,-0.00001139,0.00016188,0.00003615,0.00018043,0.00111363,-0. 00015875,0.00008277,-0.00018261,-0.00066065,0.00012748,-0.00006552,0.0 0010577,0.00010134,0.00004319,-0.00011193,-0.00001345,0.00001540,-0.00 005389,0.00000282,-0.00006896,0.00017145,0.00027269,-0.00007035,0.0000 3460,-0.00004079,-0.00002191,0.00001317,-0.00000190,-0.00004509,0.0000 3499,-0.00002234,-0.00046137,0.00003949,-0.00021952,-0.00123207,0.0001 6269,-0.00020492,0.00020557,0.00073094,-0.00029101,0.00026062,-0.00081 598,0.00015677,0.00004499,0.00008064,-0.00011936,-0.00001362,-0.000029 76,0.00000959,0.00013405,-0.00009453,0.00014218,-0.00010086,0.00007435 ,-0.00009670,-0.00011647,-0.00000551,-0.00009598,0.00002361,0.00001763 ,0.00000291,0.00000774,0.00001157,-0.00000792,0.00000677,0.00000143,0. 00000105,-0.00000782,0.00000226,0.00000156,-0.00143127,-0.00229636,-0. 00179613,0.00058603,0.00103013,0.00071672,0.00007273,0.00008153,0.0000 2620,-0.00003586,0.00036676,-0.00026658,0.00103235,-0.00018999,0.00030 679,0.00011217,-0.00018505,-0.00006241,-0.00007322,-0.00004024,-0.0000 0879,-0.00001043,0.00004852,-0.00003523,-0.00006391,0.00004388,-0.0000 4499,-0.00004196,0.00006703,-0.00000912,0.00034407,-0.00280645,-0.0000 5001,0.00009994,-0.00048652,-0.00029897,0.00001986,0.00011240,0.000016 73,-0.00005857,-0.00025518,0.00000785,0.00001870,0.00006745,0.00000624 ,-0.00038851,-0.00028096,0.00014032,0.00019181,-0.00003358,0.00007651, 0.00150802,-0.00574889,0.02551251,-0.00704646,0.06441611,-0.12809328,- 0.00006247,-0.00461727,-0.00794479,0.00004478,-0.00001713,0.00002878,- 0.00591726,0.09112431,0.57602275,0.00001120,0.00000157,-0.00000306,0.0 0001860,0.00000062,-0.00000508,0.00000161,0.00000173,0.00000235,0.0000 0327,0.00000243,0.00000304,-0.00000234,-0.00000152,0.,0.00000037,0.000 00043,-0.00000038,-0.00000062,-0.00000060,0.00000007,-0.00000008,0.,0. 00000019,-0.00000120,0.00000088,-0.00000007,-0.00001511,0.00000100,0.0 0000495,-0.00001753,-0.00000812,0.00000248,-0.00000605,-0.00000283,-0. 00000049,0.00000351,0.00000098,-0.00000075,-0.00000463,-0.00000294,-0. 00000300,0.00000200,0.00000113,0.00000058,0.00000740,0.00000073,-0.000 00134,-0.00000501,0.00000006,0.00000069,-0.00000614,0.00000120,0.00000 167,0.00000243,-0.00000206,-0.00000044,0.00000016,0.00000008,0.0000001 6,-0.00000064,-0.00000012,-0.00000030,0.00000043,-0.00000057,0.0000003 0,0.00002111,0.00000463,0.00001689,0.00005168,0.00000015,0.00003741,0. 00001358,0.00001875,-0.00000586,0.00001280,-0.00000606,0.00000437,0.00 000119,0.00000697,-0.00000422,-0.00000261,0.00000032,-0.00000211,-0.00 000093,-0.00000178,0.00000088,-0.00000045,-0.00000093,0.00000068,-0.00 000301,-0.00000166,0.00000020,-0.00000592,-0.00000273,-0.00000272,-0.0 0002851,-0.00001142,-0.00003126,-0.00007764,-0.00003213,-0.00000065,-0 .00003843,-0.00000882,-0.00000674,0.00001456,-0.00000367,0.00000443,-0 .00001741,0.00000331,-0.00000246,0.00000760,0.00000237,-0.00000023,0.0 0001496,0.00000937,0.00000906,-0.00001005,-0.00000253,-0.00000833,-0.0 0001277,-0.00001050,-0.00000822,0.00000671,0.00000374,0.00004004,-0.00 002184,0.00015359,-0.00003556,0.00004755,0.00026236,0.00012585,0.00005 073,-0.00006605,-0.00001873,0.00001808,0.00004836,-0.00000815,-0.00000 074,0.00001399,-0.00000563,0.00003424,-0.00010990,-0.00007291,-0.00000 415,0.00000211,-0.00000262,0.00000060,-0.00000483,0.00000043,0.0000104 9,-0.00000132,-0.00002013,-0.00002252,-0.00011574,-0.00000033,0.000145 10,-0.00012365,0.00001477,-0.00002383,-0.00016551,-0.00010697,-0.00003 436,0.00016579,0.00010461,-0.00005210,-0.00001791,0.00001029,0.0000331 8,0.00000182,0.00000313,0.00001657,0.00006528,-0.00000633,-0.00000136, -0.00004239,0.00001332,-0.00001886,-0.00003349,-0.00001108,0.00000414, 0.00002085,-0.00000197,0.,-0.00000185,0.00000162,-0.00000158,-0.000002 99,-0.00000112,-0.00000097,-0.00000220,-0.00000025,-0.00047507,-0.0001 4441,-0.00008038,-0.00001763,-0.00004121,0.00004033,-0.00002734,0.0000 1178,0.00000468,0.00000315,0.00002231,0.00001834,-0.00011275,0.0000097 9,-0.00001021,0.00000824,0.00005087,-0.00011814,0.00000711,0.00000381, 0.00000194,0.00000442,-0.00001238,0.00000518,0.00001025,0.00000123,-0. 00000530,-0.00002077,-0.00000352,-0.00000614,0.00005758,0.00001811,-0. 00001787,0.00001716,0.00001405,-0.00001825,-0.00001000,-0.00000252,0.0 0000645,0.00001663,-0.00001135,-0.00001761,-0.00000161,0.00000911,0.00 000268,0.00002882,-0.00002608,-0.00000978,-0.00001779,0.00002863,-0.00 001024,0.00091507,0.00122912,0.00264348,0.00856851,-0.00303736,-0.0043 0597,0.00008843,0.00136847,-0.00158276,0.00000951,0.00000619,0.0000098 1,-0.21369034,-0.00879608,0.13423178,0.22109199,-0.00000033,0.00000062 ,0.00000024,0.00000056,-0.00000174,-0.00000094,0.00000058,-0.00000055, 0.00000021,0.00000038,-0.00000090,-0.00000065,-0.00000046,0.00000013,0 .00000010,0.00000003,0.00000024,0.00000014,0.00000006,0.00000025,0.000 00005,-0.00000013,-0.00000004,-0.00000006,0.00000004,0.,0.00000002,0.0 0000025,0.00000193,0.00000057,-0.00000012,0.00000219,0.00000014,-0.000 00063,0.00000071,-0.00000028,0.00000005,-0.00000044,-0.00000002,-0.000 00009,0.00000070,0.00000054,0.00000004,-0.00000008,-0.00000002,-0.0000 0170,-0.00000478,-0.00000034,0.00000151,0.00000382,0.00000035,0.000000 67,0.00000159,0.00000015,-0.00000034,-0.00000205,-0.00000042,-0.000000 28,0.00000011,0.00000013,0.,0.00000024,0.00000017,0.00000007,0.0000002 4,-0.00000024,0.00000094,-0.00000023,0.00000043,0.00000793,-0.00000268 ,0.00000057,-0.00000486,-0.00000926,-0.00000267,0.00000050,-0.00000115 ,0.00000101,0.00000062,-0.00000182,0.00000001,-0.00000015,0.,-0.000000 25,0.00000018,0.00000062,-0.00000004,0.00000026,0.00000013,-0.00000066 ,-0.00000004,0.00000024,0.00000012,0.00000039,0.00000077,0.00000011,-0 .00000348,0.00000432,0.00000031,-0.00000861,0.00000978,0.00000108,0.00 000559,0.00001154,0.00000332,-0.00000203,-0.00000439,-0.00000190,-0.00 000024,0.00000343,0.00000147,-0.00000089,-0.00000133,-0.00000062,0.000 00766,-0.00000775,0.00000194,-0.00000812,0.00000609,-0.00000296,-0.000 00391,0.00000194,-0.00000098,0.00002760,0.00000541,0.00003171,0.000241 10,-0.00003078,-0.00004874,-0.00001701,-0.00010613,-0.00003384,0.00000 210,0.00000375,-0.00001531,0.00001121,-0.00001234,-0.00000334,0.000002 21,-0.00000527,0.00000128,0.00000061,0.00002368,0.00001058,-0.00001077 ,0.00000393,-0.00000215,-0.00000262,0.00000394,0.00000036,-0.00000305, -0.00000568,0.00000592,-0.00008967,0.00000023,-0.00002450,-0.00023767, -0.00001245,-0.00004521,-0.00002668,0.00007032,0.00000251,0.00003004,- 0.00004195,0.00003794,0.00000044,0.00002963,0.00000858,-0.00000337,-0. 00000831,-0.00000190,0.00002302,-0.00000903,0.00002136,-0.00001711,0.0 0000770,-0.00001269,-0.00002028,-0.00000317,-0.00001515,0.00000470,0.0 0000517,-0.00000062,0.00000164,0.00000158,-0.00000131,0.00000081,-0.00 000009,0.00000037,-0.00000171,-0.00000003,-0.00000007,0.00090732,0.000 23644,-0.00029101,0.00017149,0.00016324,0.00022572,-0.00000577,0.00001 276,0.00001225,0.00003104,0.00007493,-0.00009852,0.00019779,0.00008197 ,-0.00005079,-0.00010704,0.00009937,0.00002818,-0.00001553,-0.00000891 ,-0.00000027,-0.00000038,0.00000604,-0.00000692,0.00004456,0.00002067, -0.00008544,-0.00004010,-0.00000714,-0.00002880,-0.00003153,-0.0005226 6,-0.00012634,0.00001877,-0.00009035,-0.00008346,-0.00000525,0.0000195 7,0.00000371,-0.00000195,-0.00005256,-0.00001358,0.00000405,0.00001685 ,0.00000112,-0.00007599,-0.00004502,0.00003059,0.00003471,-0.00000318, 0.00001153,-0.00085481,0.00459989,0.00782382,-0.02415434,-0.01771278,0 .02602440,-0.00027911,-0.00006330,-0.00357989,0.00000794,-0.00000269,0 .00000407,-0.00236153,-0.05014645,0.00037837,0.00855202,0.05752782,-0. 00000765,-0.00000200,0.00000187,-0.00001327,0.00000252,0.00000504,-0.0 0000201,-0.00000023,-0.00000162,-0.00000283,-0.00000056,-0.00000088,0. 00000216,0.00000096,-0.00000017,-0.00000031,-0.00000071,0.00000015,0.0 0000030,0.00000012,-0.00000018,0.00000018,-0.00000001,0.,0.00000050,-0 .00000061,0.00000002,0.00001047,-0.00000350,-0.00000450,0.00001170,0.0 0000222,-0.00000316,0.00000495,0.00000090,0.00000052,-0.00000246,-0.00 000014,0.00000040,0.00000368,0.00000119,0.00000087,-0.00000174,-0.0000 0080,-0.00000008,-0.00000410,0.00000524,0.00000171,0.00000215,-0.00000 447,-0.00000100,0.00000422,-0.00000288,-0.00000165,-0.00000154,0.00000 382,0.00000084,0.00000010,-0.00000017,-0.00000029,0.00000047,-0.000000 15,0.00000012,-0.00000036,0.00000015,0.,-0.00001012,-0.00000185,-0.000 00641,-0.00002716,0.00000143,-0.00001097,0.00000022,0.00000255,0.00000 481,-0.00000749,0.00000477,-0.00000229,-0.00000316,-0.00000198,0.00000 335,0.00000067,0.00000015,0.00000090,-0.00000017,-0.00000029,-0.000000 55,0.00000018,0.00000058,0.00000040,0.00000135,0.00000061,-0.00000024, 0.00000007,0.00000027,0.00000006,0.00001600,-0.00000172,0.00000926,0.0 0003104,-0.00000896,-0.00000037,0.00000786,-0.00000806,0.00000006,-0.0 0000245,0.00000562,0.00000034,0.00000995,-0.00000593,-0.00000114,-0.00 000370,0.00000016,0.00000096,-0.00002252,0.00000784,-0.00000718,0.0000 1941,-0.00000898,0.00000676,0.00001401,0.00000235,0.00000489,-0.000039 75,-0.00000518,-0.00004370,-0.00028448,0.00002444,-0.00001169,0.000011 23,0.00017137,0.00004871,0.00000025,-0.00002929,-0.00001379,-0.0000288 7,0.00001762,0.00001260,-0.00000348,0.00000544,0.00000102,0.00001963,- 0.00005203,-0.00005954,0.00001249,-0.00000512,0.00000646,0.00000238,-0 .00000441,-0.00000113,0.00000758,-0.00000340,0.00000025,0.00011976,0.0 0001186,0.00004471,0.00027875,-0.00001506,0.00001863,0.00001806,-0.000 12248,-0.00001466,-0.00009572,0.00014083,0.00001710,0.00001395,-0.0000 1909,0.00000732,-0.00000743,0.00000642,-0.00000113,-0.00003591,-0.0000 0728,-0.00002314,0.00002421,0.00000383,0.00001152,0.00003471,0.0000137 4,0.00002080,-0.00000891,-0.00001568,0.00000315,-0.00000255,-0.0000018 2,0.00000116,-0.00000101,0.00000069,-0.00000008,0.00000304,0.00000043, -0.00000002,0.00016771,-0.00015512,0.00002999,-0.00008078,-0.00021544, -0.00010935,-0.00002095,-0.00002659,-0.00001606,0.00000360,-0.00009769 ,0.00010862,-0.00021621,0.00000080,-0.00009002,0.00005391,-0.00005268, 0.00001421,0.00001091,0.00000837,0.00000205,0.00000142,-0.00000847,0.0 0000356,-0.00003049,-0.00002060,0.00006560,-0.00000851,-0.00002132,-0. 00000707,0.00001019,0.00036277,0.00008192,-0.00003916,0.00012859,0.000 06102,0.00000289,-0.00002640,-0.00000082,0.00000499,0.00008531,-0.0000 0552,-0.00000147,-0.00002167,0.00000136,0.00009486,0.00007635,-0.00004 629,-0.00004377,-0.00000088,-0.00001256,-0.00037500,-0.00431702,-0.002 19332,0.00998836,0.01430163,-0.01431676,0.00009144,0.00034623,0.001647 26,-0.00001675,0.00000158,-0.00000788,0.13245233,0.00560904,-0.1626355 8,-0.14610771,-0.01494041,0.17667336,-0.00000368,0.00000019,0.00000115 ,-0.00000382,-0.00000174,-0.00000006,-0.00000054,-0.00000074,-0.000001 24,-0.00000078,-0.00000189,-0.00000174,0.00000011,0.00000066,0.0000002 3,-0.00000011,0.00000013,0.00000021,0.00000013,0.00000043,0.00000007,- 0.00000011,-0.00000012,-0.00000016,0.00000028,-0.00000029,0.00000013,0 .00000462,0.00000170,-0.00000046,0.00000361,0.00000359,0.00000027,0.00 000195,0.00000135,0.00000082,-0.00000131,-0.00000063,-0.00000018,0.000 00174,0.00000177,0.00000179,-0.00000079,-0.00000046,-0.00000026,-0.000 00499,-0.00000607,0.00000011,0.00000364,0.00000494,0.00000027,0.000003 09,0.00000153,-0.00000041,-0.00000130,-0.00000217,-0.00000038,-0.00000 048,0.00000014,0.00000011,0.00000018,0.00000036,0.00000035,0.,0.000000 45,-0.00000044,-0.00000267,-0.00000060,-0.00000324,0.00000110,-0.00000 401,-0.00000733,-0.00000704,-0.00001288,-0.00000220,-0.00000136,-0.000 00038,-0.00000088,0.00000036,-0.00000325,0.00000033,0.00000073,-0.0000 0026,0.00000030,-0.00000016,0.00000082,-0.00000003,0.00000043,0.,-0.00 000057,0.00000059,0.00000060,0.00000016,-0.00000077,0.00000112,0.00000 036,0.00000138,0.00000460,0.00000855,-0.00000458,0.00000450,0.00000761 ,0.00001026,0.00001571,0.00000618,-0.00000264,-0.00000612,-0.00000407, 0.00000314,0.00000359,0.00000309,-0.00000291,-0.00000206,-0.00000094,- 0.00000033,-0.00000568,-0.00000170,-0.00000118,0.00000326,0.00000137,0 .00000105,0.00000343,0.00000195,-0.00000306,-0.00000548,-0.00001510,0. 00004048,-0.00003006,-0.00006119,0.00005456,-0.00006232,-0.00020925,0. 00002200,-0.00002049,-0.00002802,0.00000607,0.00000330,-0.00000220,-0. 00000049,0.00000934,0.00000263,0.00001897,0.00000381,-0.00002689,0.000 00170,-0.00000232,0.00000257,0.00000334,0.00000299,0.00000189,-0.00000 246,-0.00001628,0.00002872,0.00000020,0.00001583,0.00002444,-0.0000156 1,-0.00002143,0.00006689,-0.00014364,-0.00007951,0.00017146,0.00007397 ,0.00020379,-0.00001006,-0.00001407,0.00003955,0.00004211,-0.00000665, -0.00000905,-0.00000019,-0.00000140,0.00000110,0.00000169,0.00000094,0 .00000203,0.00000134,0.00000033,0.00000297,0.00000185,0.00000029,-0.00 000325,-0.00000053,-0.00000002,-0.00000035,-0.00000028,0.00000005,0.00 000021,0.00000053,-0.00000007,0.00000004,-0.00000010,0.00021668,0.0000 5921,0.00006525,-0.00000215,-0.00000624,-0.00000980,-0.00000121,-0.000 00238,-0.00000525,0.00002131,-0.00001223,0.00001311,-0.00003554,0.0000 2704,-0.00008477,-0.00000365,-0.00000318,-0.00000360,0.00000087,0.0000 0104,0.00000034,-0.00000144,-0.00000269,0.00000018,0.00000264,-0.00000 522,0.00001892,-0.00000202,0.00000023,-0.00000233,-0.00000968,0.000001 34,0.00001633,-0.00000383,0.00000589,0.00000456,0.00000326,-0.00000160 ,-0.00000063,-0.00000288,0.00000852,0.00000268,0.00000150,-0.00000333, -0.00000054,-0.00000068,0.00001721,0.00000145,-0.00000048,-0.00000469, -0.00000448,0.00015244,0.00034968,-0.00056747,0.00042620,0.00311661,0. 00171584,0.00070713,-0.00014615,0.00019326,0.00000094,-0.00000186,-0.0 0000163,-0.05645216,-0.01213225,-0.01052463,0.00382172,0.01913241,0.01 670631,0.04989327,0.00000540,0.00000206,-0.00000128,0.00001114,-0.0000 0329,-0.00000534,0.00000126,-0.00000019,-0.00000007,0.00000211,-0.0000 0056,-0.00000050,-0.00000194,-0.00000060,0.00000047,0.00000027,0.00000 083,0.00000008,-0.00000028,0.,0.00000029,-0.00000033,-0.00000005,-0.00 000015,-0.00000034,0.00000038,0.00000015,-0.00000769,0.00000411,0.0000 0453,-0.00000974,-0.00000068,0.00000371,-0.00000320,-0.00000015,0.0000 0118,0.00000134,-0.00000012,-0.00000114,-0.00000233,-0.00000007,0.0000 0063,0.00000120,0.00000045,-0.00000023,0.00000140,-0.00000777,-0.00000 199,-0.00000017,0.00000632,0.00000148,-0.00000242,0.00000337,0.0000017 0,0.00000083,-0.00000436,-0.00000133,-0.00000048,0.00000017,0.00000041 ,-0.00000024,0.00000036,0.00000014,0.00000026,0.00000012,-0.00000038,0 .00000821,0.00000142,0.00000466,0.00002749,-0.00000419,0.00000717,-0.0 0000283,-0.00000784,-0.00000638,0.00000624,-0.00000447,0.00000139,0.00 000331,0.00000068,-0.00000342,-0.00000044,-0.00000019,-0.00000066,-0.0 0000044,0.00000036,0.00000058,-0.00000006,-0.00000059,-0.00000033,-0.0 0000097,-0.00000029,0.00000035,-0.00000094,0.,-0.00000026,-0.00001486, 0.00000400,-0.00000438,-0.00003713,0.00000818,0.00000563,-0.00000305,0 .00001387,0.00000393,0.00000223,-0.00000676,-0.00000173,-0.00000792,0. 00000703,0.00000314,0.00000213,-0.00000109,-0.00000182,0.00002160,-0.0 0001088,0.00000605,-0.00001960,0.00001059,-0.00000600,-0.00001299,-0.0 0000034,-0.00000362,0.00003520,0.00000810,0.00003320,0.00027950,-0.000 08373,-0.00009759,-0.00000424,-0.00011530,-0.00007923,0.00001487,0.000 00025,-0.00002352,0.00002872,-0.00000964,-0.00000998,0.00000388,-0.000 00261,0.00000226,0.00000131,0.00003380,0.00000750,-0.00001084,0.000004 65,-0.00000075,-0.00000128,0.00000497,0.00000186,-0.00001918,-0.000006 58,0.00002614,-0.00011633,-0.00000094,-0.00001026,-0.00031902,0.000082 00,0.00004322,-0.00005907,0.00007092,0.00005110,0.00009937,-0.00004225 ,0.00002607,-0.00001699,0.00003598,0.00002697,0.00000365,-0.00000980,- 0.00000242,0.00003936,0.00000184,0.00002765,-0.00002785,0.00000007,-0. 00001112,-0.00003468,-0.00001004,-0.00002094,0.00000962,0.00001396,-0. 00000408,0.00000324,0.00000166,-0.00000200,0.00000146,-0.00000042,0.00 000093,-0.00000363,-0.00000035,-0.00000023,-0.00023690,-0.00024009,-0. 00125444,0.00027014,0.00036136,0.00030048,0.00001289,0.00003890,-0.000 01999,-0.00002364,0.00011706,-0.00005555,0.00031735,-0.00016193,0.0000 1418,0.00002065,-0.00000234,0.00000118,-0.00002581,-0.00001425,0.00000 517,0.00000192,0.00000943,-0.00001430,-0.00005178,-0.00000131,0.000025 57,-0.00002691,0.00001851,-0.00001910,0.00002783,-0.00104243,0.0000308 0,0.00001788,-0.00017328,-0.00010338,0.00000908,0.00004370,-0.00000051 ,-0.00001869,-0.00007904,0.00002291,0.00000187,0.00001870,-0.00000453, -0.00012894,-0.00008905,0.00007772,0.00005245,-0.00001055,0.00000796,0 .00047666,-0.00115693,0.00699505,-0.00071883,-0.03675665,-0.01568779,- 0.00019075,0.00116748,-0.00124009,0.00001715,-0.00000272,0.00000721,-0 .01085029,-0.18730509,-0.13626702,0.00090558,0.00407338,0.00089618,0.0 1106398,0.21792700,0.00000685,0.00000203,-0.00000169,0.00001320,-0.000 00235,-0.00000549,0.00000115,0.00000043,0.00000048,0.00000234,-0.00000 003,0.00000021,-0.00000211,-0.00000073,0.00000038,0.00000022,0.0000007 4,-0.00000012,-0.00000039,-0.00000010,0.00000027,-0.00000028,-0.000000 09,-0.00000006,-0.00000054,0.00000050,0.00000010,-0.00000955,0.0000034 9,0.00000473,-0.00001201,-0.00000286,0.00000400,-0.00000361,-0.0000008 8,0.00000078,0.00000189,0.00000014,-0.00000088,-0.00000277,-0.00000064 ,-0.00000003,0.00000131,0.00000061,-0.00000013,0.00000239,-0.00000673, -0.00000173,-0.00000110,0.00000596,0.00000125,-0.00000313,0.00000322,0 .00000158,0.00000114,-0.00000469,-0.00000107,-0.00000032,0.00000021,0. 00000036,-0.00000043,0.00000027,0.,0.00000041,-0.00000007,-0.00000020, 0.00001109,0.00000261,0.00000627,0.00003202,-0.00000303,0.00001190,0.0 0000127,-0.00000088,-0.00000561,0.00000879,-0.00000554,0.00000111,0.00 000303,0.00000232,-0.00000410,-0.00000041,-0.00000037,-0.00000079,-0.0 0000042,-0.00000004,0.00000077,-0.00000019,-0.00000098,-0.00000007,-0. 00000137,-0.00000067,0.00000030,-0.00000294,-0.00000063,-0.00000055,-0 .00001724,-0.00000104,-0.00000817,-0.00004530,-0.00000668,0.00000623,- 0.00001335,0.00000956,0.00000102,0.00000561,-0.00000814,-0.00000142,-0 .00001066,0.00000684,0.00000242,0.00000347,-0.00000037,-0.00000146,0.0 0001622,-0.00000273,0.00000505,-0.00001324,0.00000469,-0.00000381,-0.0 0001107,-0.00000327,-0.00000336,0.00000916,-0.00000369,0.00000951,0.00 006295,0.00003624,-0.00000861,0.00004632,-0.00000618,-0.00012023,0.000 03192,-0.00002354,-0.00000985,0.00002278,0.00001454,-0.00001218,-0.000 00009,0.00001076,-0.00000188,0.00001384,-0.00001706,-0.00000900,-0.000 00210,-0.00000038,-0.00000276,0.00000309,0.00000118,0.00000205,0.00000 164,-0.00000642,0.00000778,-0.00003078,-0.00003393,0.00000217,-0.00001 352,-0.00007230,0.00007316,-0.00010339,-0.00006810,0.00010759,0.000079 12,0.00013540,-0.00002920,-0.00003778,0.00002106,0.00002490,0.00001331 ,-0.00000693,0.00000233,0.00001218,0.00003277,-0.00000182,-0.00000410, -0.00002002,0.00000686,-0.00001584,-0.00001527,-0.00000454,0.00000459, 0.00001124,-0.00000326,0.00000066,-0.00000074,0.00000042,-0.00000032,- 0.00000114,-0.00000009,-0.00000135,-0.00000090,-0.00000012,0.00013035, 0.00038443,0.00078820,-0.00010948,-0.00002703,-0.00013163,0.00001266,0 .00000995,0.00000835,0.00001839,-0.00000753,-0.00001011,-0.00009596,0. 00004680,-0.00006328,-0.00003373,-0.00004378,0.00002594,0.00000826,0.0 0000276,-0.00000176,-0.00000101,-0.00000533,0.00000465,0.00002691,0.00 000426,-0.00000763,0.00003763,0.00001701,0.00002512,-0.00008717,0.0004 2996,-0.00000348,0.00000995,0.00000075,0.00003295,0.00000025,-0.000001 48,-0.00000213,0.00000226,-0.00001831,0.00000694,-0.00000114,0.0000038 6,-0.00000104,0.00000262,-0.00000066,0.00000408,-0.00000140,0.00001008 ,-0.00000614,-0.00038403,0.00308464,-0.00527145,0.00085189,0.02438792, 0.01442872,0.00014209,-0.00224026,0.00212652,0.00001053,0.00000100,0.0 0000386,-0.01024580,-0.14835373,-0.18922292,-0.00356682,-0.01388260,-0 .01155409,0.01184463,0.14593355,0.19725694,0.00000534,0.00000052,-0.00 000175,0.00000892,0.00000070,-0.00000360,-0.00000067,0.00000116,-0.000 00148,0.00000081,0.00000138,0.00000033,-0.00000062,-0.00000079,0.00000 047,0.00000021,0.00000034,-0.00000019,-0.00000043,-0.00000066,0.000000 29,-0.00000008,0.00000006,-0.00000011,-0.00000030,0.00000034,0.0000002 3,-0.00000722,-0.00000058,0.00000354,-0.00000865,-0.00000594,0.0000047 1,-0.00000080,-0.00000175,0.00000295,0.00000071,0.00000082,-0.00000157 ,-0.00000158,-0.00000148,0.00000019,0.00000094,0.00000060,-0.00000043, 0.00000449,0.00000356,-0.00000160,-0.00000303,-0.00000280,0.00000124,- 0.00000324,-0.00000058,0.00000159,0.00000115,0.00000069,-0.00000080,-0 .00000003,-0.00000021,0.00000029,0.00000011,-0.00000005,-0.00000017,-0 .00000009,-0.00000031,-0.00000024,0.00000304,0.00000168,0.00000032,0.0 0000259,0.00000351,-0.00000277,0.00000478,0.00000823,0.00000006,0.0000 0420,0.00000006,-0.00000373,0.00000249,0.00000475,-0.00000406,0.000000 53,-0.00000012,0.00000054,-0.00000083,-0.00000090,0.00000080,-0.000001 06,-0.00000115,0.00000150,-0.00000022,-0.00000037,0.00000017,-0.000000 75,-0.00000145,0.00000046,-0.00000339,-0.00000506,0.00000199,-0.000004 68,-0.00000695,0.00000632,-0.00000800,-0.00000821,-0.00000052,0.000004 52,0.00000347,-0.00000030,-0.00000514,-0.00000142,0.00000219,0.0000032 8,0.00000172,-0.00000118,0.00000121,0.00000830,0.00000031,0.00000126,- 0.00000481,0.00000193,-0.00000230,-0.00000466,0.00000006,-0.00002018,- 0.00000699,-0.00002279,-0.00006453,0.00003686,0.00002850,-0.00006225,- 0.00005385,-0.00006698,0.00000853,0.00002550,-0.00001025,0.00000478,-0 .00000008,-0.00000842,-0.00000036,0.00000707,0.00000004,0.00003717,0.0 0002286,0.00002838,0.00000894,-0.00000628,0.00000545,0.00000414,0.0000 0142,0.00000139,0.00000298,-0.00000306,0.00000090,0.00002966,-0.000006 10,0.00001697,0.00013445,0.00005767,0.00002769,0.00000441,0.00000537,0 .00009711,0.00008514,0.00013643,-0.00005056,-0.00001281,-0.00001104,0. 00001751,0.00000420,0.00000669,-0.00000062,-0.00001270,0.00002181,-0.0 0002129,0.00001042,-0.00001790,0.00001587,0.00000926,-0.00000493,0.000 01174,-0.00000067,0.00000473,-0.00000208,-0.00000031,-0.00000135,0.000 00125,-0.00000100,-0.00000054,-0.00000038,0.00000020,-0.00000072,-0.00 000035,-0.00042540,-0.00001483,0.00013892,-0.00009712,-0.00005813,-0.0 0008842,-0.00000161,0.00000412,-0.00000569,-0.00002993,-0.00001101,0.0 0004576,-0.00003831,-0.00009420,0.00003823,0.00003366,-0.00000589,0.00 006524,0.00001107,0.00000425,0.00000088,0.00000189,-0.00000858,0.00000 545,-0.00001273,-0.00000670,0.00002381,0.00002294,0.00000442,0.0000164 7,0.00005099,0.00020726,0.00005711,0.00001595,0.00002657,0.00003028,-0 .00000680,-0.00000990,-0.00000200,0.00001026,0.00000832,0.00000733,-0. 00000472,-0.00000405,-0.00000251,0.00002441,-0.00000342,-0.00000040,-0 .00001594,0.00000696,-0.00000852,0.00043391,-0.00250840,-0.00371363,0. 00522853,0.00733592,-0.00076469,0.00065845,-0.00111057,0.00212098,-0.0 0000200,0.00000340,-0.00000312,-0.26084993,0.00148687,-0.11222679,-0.0 2039171,-0.00107618,-0.01271464,0.00123548,-0.00079597,0.00137580,0.27 398173,-0.00000198,-0.00000059,0.00000048,-0.00000504,0.00000028,0.000 00211,0.00000010,-0.00000046,0.00000028,-0.00000056,0.00000006,-0.0000 0006,0.00000070,0.00000017,-0.00000018,-0.00000006,-0.00000023,0.00000 010,0.00000023,0.00000005,-0.00000011,0.00000009,0.00000008,0.00000003 ,0.00000034,-0.00000010,-0.00000009,0.00000292,-0.00000103,-0.00000157 ,0.00000509,0.00000144,-0.00000142,0.00000065,0.00000059,-0.00000088,- 0.00000046,-0.00000016,0.00000052,0.00000048,0.00000015,-0.00000008,-0 .00000017,-0.00000017,0.00000005,0.00000042,0.00000263,0.00000022,-0.0 0000029,-0.00000249,-0.00000023,0.00000022,-0.00000106,-0.00000023,0., 0.00000185,0.00000020,0.00000015,-0.00000016,-0.00000005,0.00000017,-0 .00000014,-0.00000008,-0.00000015,-0.00000002,0.00000004,-0.00000821,- 0.00000199,-0.00000537,-0.00002717,0.00000271,-0.00001340,-0.00000159, 0.,0.00000451,-0.00000447,0.00000328,-0.00000214,-0.00000060,-0.000000 80,0.00000205,0.00000058,0.00000036,0.00000081,0.00000046,-0.00000014, -0.00000041,-0.00000020,0.00000049,0.00000033,0.00000099,0.00000037,-0 .00000023,0.00000478,0.00000049,0.00000128,0.00001243,0.00000324,0.000 00844,0.00004504,0.00001822,-0.00000683,0.00001236,-0.00000777,-0.0000 0031,-0.00000378,0.00000861,0.00000082,0.00000533,-0.00000395,-0.00000 054,-0.00000122,0.00000015,0.00000056,-0.00000268,-0.00000357,-0.00000 136,0.00000159,0.00000167,0.00000059,0.00000318,0.00000304,0.00000136, 0.00001528,0.00001888,0.00001758,0.00005404,-0.00014206,0.00001733,-0. 00020891,-0.00007827,0.00036139,-0.00006236,0.00007225,-0.00000705,-0. 00001444,-0.00004489,0.00000904,0.00000350,-0.00003126,0.00000195,-0.0 0004736,0.00004549,0.00003964,0.00000334,0.00000344,0.00000776,-0.0000 0761,0.00000258,-0.00000246,-0.00000726,0.00001129,-0.00001085,-0.0000 3781,0.00005821,-0.00003271,-0.00025290,0.00033447,-0.00016618,0.00037 698,0.00040768,-0.00021623,-0.00009916,-0.00064543,-0.00004571,0.00005 571,-0.00002008,-0.00003381,-0.00001359,0.00000506,-0.00000697,0.00001 448,-0.00006097,0.00002494,-0.00001757,0.00003497,-0.00002454,-0.00000 477,0.00001751,-0.00000995,0.00000112,-0.00000568,0.00000296,0.0000017 6,0.00000360,-0.00000210,0.00000173,0.00000173,0.00000028,-0.00000086, 0.00000146,0.00000012,-0.00137218,-0.00008921,0.00030202,0.00013873,0. 00014113,0.00014142,0.00002032,0.00001710,0.00002462,-0.00011702,0.000 15982,-0.00004145,0.00043291,-0.00046021,0.00022057,-0.00007530,0.0001 0624,-0.00031947,-0.00001748,-0.00001054,-0.00000598,-0.00000012,0.000 02576,-0.00000991,-0.00001418,0.00001383,-0.00003532,-0.00000668,0.000 00303,-0.00000855,-0.00008952,-0.00026506,-0.00021748,0.00000927,-0.00 009335,-0.00006341,0.00000038,0.00001834,0.00000053,-0.00001150,-0.000 04728,-0.00001060,0.00000330,0.00001674,0.00000351,-0.00011795,-0.0001 2035,0.00005069,0.00005729,-0.00002008,0.00002912,0.00231955,0.0050060 6,0.00748073,0.02987516,-0.01628918,0.02025641,-0.00039670,0.00000288, -0.00341257,-0.00000111,-0.00000324,-0.00000034,-0.00517965,-0.0506273 4,-0.00418301,-0.00016393,0.00178956,-0.00201783,-0.02150121,0.0032737 3,-0.00971293,-0.00358541,0.05743655,0.00001071,0.00000049,-0.00000329 ,0.00001669,0.00000352,-0.00000387,0.00000020,0.00000256,0.00000104,0. 00000220,0.00000361,0.00000332,-0.00000135,-0.00000159,0.00000007,0.00 000032,0.00000011,-0.00000046,-0.00000073,-0.00000107,0.00000009,0.000 00001,0.00000006,0.00000019,-0.00000125,0.00000079,0.00000002,-0.00001 427,-0.00000227,0.00000413,-0.00001644,-0.00001131,0.00000245,-0.00000 421,-0.00000385,0.00000117,0.00000296,0.00000163,-0.00000134,-0.000003 78,-0.00000368,-0.00000306,0.00000167,0.00000110,0.00000040,0.00000914 ,0.00000845,-0.00000113,-0.00000672,-0.00000625,0.00000059,-0.00000636 ,-0.00000159,0.00000163,0.00000256,0.00000155,-0.00000018,0.00000041,- 0.00000018,0.00000008,-0.00000039,-0.00000038,-0.00000044,0.00000017,- 0.00000082,0.00000038,0.00001899,0.00000477,0.00001592,0.00004314,0.00 000192,0.00003927,0.00002033,0.00003106,-0.00000304,0.00001113,-0.0000 0356,0.00000292,-0.00000018,0.00000953,-0.00000432,-0.00000280,0.00000 040,-0.00000181,-0.00000143,-0.00000279,0.00000091,-0.00000099,-0.0000 0101,0.00000170,-0.00000274,-0.00000182,0.00000007,-0.00000779,-0.0000 0381,-0.00000363,-0.00002316,-0.00001760,-0.00003260,-0.00007417,-0.00 005287,-0.00000387,-0.00004607,-0.00002419,-0.00001045,0.00001691,0.00 000275,0.00000720,-0.00001580,-0.00000221,-0.00000400,0.00000835,0.000 00425,0.00000020,0.00000064,0.00002171,0.00000544,0.00000399,-0.000012 63,-0.00000403,-0.00000536,-0.00001325,-0.00000610,-0.00001811,0.00000 955,0.00003193,-0.00022199,0.00024737,-0.00004301,0.00002131,0.0006036 1,0.00045167,0.00006072,-0.00013395,-0.00002199,-0.00001132,0.00008519 ,0.00000291,-0.00000376,0.00001128,-0.00001038,0.00004820,-0.00027623, -0.00016255,-0.00000221,0.00000185,-0.00000255,-0.00000012,-0.00001287 ,-0.00000261,0.00001946,0.00001154,-0.00004675,0.00005197,-0.00016809, 0.00002922,0.00043178,-0.00034407,0.00007215,0.00017694,-0.00009453,-0 .00030539,-0.00015854,0.00008274,0.00017149,-0.00004616,-0.00005519,-0 .00000479,0.00003883,0.00000942,0.00000046,-0.00001298,0.00007994,-0.0 0004056,0.00002084,-0.00005607,0.00003139,0.00000739,-0.00003330,0.000 00836,-0.00000272,0.00001682,-0.00000171,-0.00000211,-0.00000423,0.000 00353,-0.00000315,-0.00000343,-0.00000172,0.00000125,-0.00000275,-0.00 000042,0.00007933,-0.00001898,-0.00025755,-0.00013409,-0.00023777,-0.0 0007245,-0.00004847,-0.00001138,-0.00000659,0.00001552,-0.00009052,0.0 0007340,-0.00042443,0.00015950,-0.00010601,0.00008149,0.00001462,0.000 12351,0.00002245,0.00001271,0.00000610,0.00000626,-0.00002848,0.000014 96,0.00001146,-0.00000874,0.00001284,-0.00001185,-0.00001841,-0.000002 09,0.00013071,0.00036377,0.00012133,0.00000064,0.00012378,0.00004271,- 0.00001502,-0.00002693,0.00000518,0.00003164,0.00004652,-0.00001955,-0 .00000647,-0.00000731,0.00000127,0.00013190,0.00004840,-0.00005005,-0. 00006790,0.00004194,-0.00002894,0.00014226,-0.00440543,-0.00184420,-0. 01437806,0.01313129,-0.01202686,0.00007680,0.00086723,0.00146015,-0.00 000287,0.00001029,0.00000467,-0.11098680,-0.00057344,-0.11232204,0.018 86756,-0.00127163,0.01228117,-0.01937918,0.00035729,-0.00847831,0.1255 2709,-0.00838444,0.12090706\\0.00001148,0.00000173,-0.00000341,0.00000 481,0.00000197,0.00000298,-0.00001077,-0.00000418,-0.00000459,0.000004 85,0.00000511,0.00000408,-0.00000096,-0.00000844,0.00000106,0.00000102 ,-0.00000349,0.00000194,-0.00000252,-0.00000027,0.00000083,-0.00000170 ,0.00000031,0.00000176,0.,-0.00000159,-0.00000027,-0.00000620,0.000002 67,0.00000131,0.00000327,0.00000082,-0.00000366,0.00000568,0.00000233, 0.00000326,-0.00000138,-0.00000241,0.00000129,-0.00000142,-0.00000304, -0.00000296,0.00000132,-0.00000072,0.00000195,-0.00000112,0.00000533,- 0.00000506,0.00000087,-0.00000010,-0.00000004,-0.00000230,-0.00000179, 0.00000247,0.00000008,-0.00000454,-0.00000385,-0.00000084,0.00000037,0 .00000158,-0.00000270,-0.00000003,-0.00000263,0.00000213,0.00000183,-0 .00000186,0.00000951,-0.00000049,0.00000232,0.00000846,0.00001295,0.00 000510,-0.00000058,0.00000621,-0.00000482,-0.00000252,-0.00000014,-0.0 0000368,-0.00000031,-0.00000329,0.00000680,-0.00000195,-0.00000121,-0. 00000622,-0.00000279,-0.00000228,0.00000309,0.00000383,-0.00000345,-0. 00000341,-0.00000292,0.00000104,0.00000004,0.00000075,-0.00000027,0.00 000143,-0.00000622,-0.00000478,-0.00001294,-0.00000986,-0.00000660,0.0 0000757,-0.00000176,-0.00000672,-0.00000293,-0.00000012,-0.00000040,0. 00000073,-0.00000383,-0.00000186,0.00000572,-0.00000082,-0.00000174,-0 .00000505,-0.00001100,0.00000598,0.00000287,0.00000919,-0.00000557,0.0 0000661,-0.00000006,0.00000086,0.00000003,-0.00000006,0.00000206,0.000 00896,-0.00000461,-0.00000294,-0.00000417,0.00000383,0.00000065,-0.000 00534,-0.00000805,-0.00001184,-0.00000746,0.00000899,0.00000959,0.0000 0297,0.00000231,-0.00000309,-0.00000178,0.00000156,0.00000081,0.000001 02,-0.00000024,0.00000365,0.00000030,-0.00000098,-0.00000112,-0.000003 60,-0.00000179,0.00000564,0.00000035,0.00000590,-0.00000449,-0.0000045 5,-0.00000393,-0.00000732,0.00000963,0.00000230,-0.00000604,0.00000295 ,0.00000279,0.00000494,-0.00000361,-0.00000020,0.00000478,0.00000332,- 0.00000415,0.00000131,0.00000110,-0.00000394,0.00000641,-0.00000062,0. 00000958,-0.00000836,0.00000549,-0.00000213,-0.00000117,-0.00000557,0. 00000045,0.00000673,0.00000385,0.00000237,-0.00000047,0.00000374,0.000 00117,-0.00000269,0.00000025,-0.00000264,-0.00000047,-0.00000001,0.000 01042,-0.00001214,-0.00000374,0.00000512,0.00001029,0.00000514,-0.0000 0493,0.00000093,0.00000876,0.00000917,0.00001710,-0.00000640,-0.000010 73,0.00000554,-0.00001152,0.00000114,0.00000137,0.00000079,-0.00000195 ,0.00000126,-0.00000085,0.00000228,0.00000157,0.00000298,-0.00000020,0 .00000255,0.00000313,-0.00000700,0.00000053,0.00000029,-0.00000816,0.0 0000145,-0.00000096,0.00000839,-0.00000509,0.00000645,-0.00000241,-0.0 0000411,0.00000110,0.00000212,-0.00000478,-0.00000648,0.00000183,0.000 00347,0.00000090,-0.00000728,-0.00000905,0.00000372,-0.00000100,0.0000 0232,0.00000015,0.00001165,0.00000859,0.00001331,-0.00000305,-0.000005 20,-0.00000651,-0.00000504,0.00000349,-0.00000868,0.00000281,-0.000002 83,-0.00000045,-0.00000179,0.00000279,-0.00000259,0.00000246,0.0000001 9,-0.00000251,-0.00000081,0.00000217,0.00000072,-0.00000217,0.00000092 ,-0.00000343\\\@ LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 15 hours 3 minutes 4.5 seconds. File lengths (MBytes): RWF= 7082 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 27 09:28:17 2014.