Entering Gaussian System, Link 0=g09 Initial command: /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe /work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47080.inp -scrdir=/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/ Entering Link 1 = /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe PID= 47081. 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 29-Mar-2014 ****************************************** %rwf=GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023.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 Sat Mar 29 14:00:22 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) ---------------------------------------------------------------------- GalacEster4d_Geom5_AM1_BOMD_S0_MxPts500_StpSz32500_Micro0_Seed1-0 inpu t0480.dat, no previous checkpoint file, 21/03/2014 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 -7.45757 0.25626 0.66573 6 -5.54376 -0.14379 -0.68175 6 -6.26837 0.44742 -1.90263 6 -7.77728 0.13594 -1.80425 6 -8.27586 0.15498 -0.39859 1 -5.84262 -0.00269 -2.84366 1 -8.33507 0.92061 -2.39715 1 -9.36656 0.10158 -0.25524 1 -5.55411 -1.26871 -0.68721 8 -6.084 0.33756 0.56857 8 -4.25238 0.41419 -0.63508 8 -6.06649 1.83597 -2.03296 1 -6.19431 2.22967 -1.15919 8 -7.95965 -1.13347 -2.41566 1 -8.88933 -1.36872 -2.30664 6 -7.99125 0.36099 2.047 8 -7.31074 -0.02495 3.16227 8 -9.12447 0.77715 2.30259 6 -5.98705 -0.53783 3.04498 1 -5.95248 -1.37788 2.31002 1 -5.28269 0.27929 2.74452 1 -5.76018 -0.90184 4.07954 6 -2.23676 -0.95249 -0.45926 6 -0.96758 1.03739 -0.76094 6 -1.91225 1.84782 0.15016 6 -2.70979 0.9374 1.10088 6 -3.35031 -0.20903 0.2878 1 -1.48503 -1.34224 0.2962 1 -2.62621 2.40669 -0.52078 1 -2.02745 0.52395 1.895 1 -3.89646 -0.91183 0.97327 1 -0.57933 1.66289 -1.61611 8 -1.56275 -0.08677 -1.37441 8 0.08789 0.5361 0.04587 8 -1.19558 2.7615 0.95462 1 -0.48281 3.12586 0.40999 8 -3.70253 1.64713 1.80223 1 -4.34954 1.96046 1.15266 6 -2.74801 -2.13261 -1.24848 8 -1.82646 -2.64893 -2.1063 8 -3.84672 -2.68323 -1.14455 6 -2.23522 -3.78181 -2.87949 1 -2.48686 -4.63212 -2.20128 1 -3.11905 -3.51478 -3.50681 1 -1.33759 -4.00598 -3.50678 6 2.4676 0.69424 -0.3696 6 3.53513 -1.04853 0.82674 6 2.72964 -1.9972 -0.09157 6 1.26557 -1.52726 -0.20481 6 1.16193 -0.06002 -0.67846 1 3.21497 0.47008 -1.18817 1 2.75568 -3.02666 0.36359 1 0.71629 -2.19279 -0.93184 1 0.9768 -0.03499 -1.7868 1 3.56942 -1.40114 1.89368 8 2.99249 0.25939 0.88842 8 4.81249 -0.85111 0.24496 8 3.25944 -2.02041 -1.40037 1 4.12258 -2.45967 -1.34508 8 0.61502 -1.72682 1.03341 1 0.84493 -0.98311 1.60905 6 2.29601 2.19022 -0.28044 8 3.3277 2.80121 0.36831 8 1.39529 2.88432 -0.75569 6 3.22513 4.21765 0.55153 1 3.23776 4.72653 -0.44194 1 2.28389 4.46296 1.09959 1 4.13071 4.46751 1.15782 6 7.09677 -1.4972 0.41313 6 7.14159 0.53851 -0.86556 6 6.58221 1.43177 0.26277 6 6.3016 0.60972 1.53086 6 5.91947 -0.83342 1.14915 1 7.82409 -1.91834 1.1681 1 5.62995 1.91868 -0.09275 1 7.22616 0.5852 2.17808 1 5.68198 -1.41793 2.07964 1 6.33723 0.20184 -1.57594 8 7.86742 -0.58561 -0.35362 8 8.12622 1.1858 -1.61563 1 8.87576 1.36819 -1.02646 8 7.54683 2.41191 0.6064 1 7.53677 3.07083 -0.10037 8 5.31433 1.19472 2.34205 1 4.54081 1.39232 1.78939 6 6.62006 -2.62877 -0.47956 8 7.12161 -2.74806 -1.73497 8 5.79267 -3.49055 -0.17536 1 7.77253 -2.04568 -1.90658 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 1 1 1 12 12 12 12 12 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 1 1 1 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 1 1 1 1 16 16 16 1 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 NucSpn= 1 1 1 1 1 0 0 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 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 1 12 16 16 12 1 1 1 12 12 AtmWgt= 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 1 0 0 0 0 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 12 12 12 1 1 1 1 1 16 16 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 NucSpn= 0 0 0 1 1 1 1 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= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 Atom 81 82 83 84 85 86 87 88 89 IAtWgt= 1 16 1 16 1 12 16 16 1 AtmWgt= 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 NucSpn= 1 0 1 0 1 0 0 0 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 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 1.0000000 Leave Link 101 at Sat Mar 29 14:00:22 2014, MaxMem= 1048576000 cpu: 2.5 (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) 1.3463 estimate D2E/DX2 ! ! R2 R(1,10) 1.3794 estimate D2E/DX2 ! ! R3 R(1,16) 1.4845 estimate D2E/DX2 ! ! R4 R(2,3) 1.5379 estimate D2E/DX2 ! ! R5 R(2,9) 1.125 estimate D2E/DX2 ! ! R6 R(2,10) 1.4446 estimate D2E/DX2 ! ! R7 R(2,11) 1.4075 estimate D2E/DX2 ! ! R8 R(3,4) 1.5439 estimate D2E/DX2 ! ! R9 R(3,6) 1.1267 estimate D2E/DX2 ! ! R10 R(3,12) 1.4092 estimate D2E/DX2 ! ! R11 R(4,5) 1.4916 estimate D2E/DX2 ! ! R12 R(4,7) 1.1306 estimate D2E/DX2 ! ! R13 R(4,14) 1.4207 estimate D2E/DX2 ! ! R14 R(5,8) 1.1014 estimate D2E/DX2 ! ! R15 R(11,27) 1.4331 estimate D2E/DX2 ! ! R16 R(12,13) 0.9669 estimate D2E/DX2 ! ! R17 R(14,15) 0.9652 estimate D2E/DX2 ! ! R18 R(16,17) 1.3623 estimate D2E/DX2 ! ! R19 R(16,18) 1.234 estimate D2E/DX2 ! ! R20 R(17,19) 1.4244 estimate D2E/DX2 ! ! R21 R(19,20) 1.1167 estimate D2E/DX2 ! ! R22 R(19,21) 1.1199 estimate D2E/DX2 ! ! R23 R(19,22) 1.1199 estimate D2E/DX2 ! ! R24 R(23,27) 1.5332 estimate D2E/DX2 ! ! R25 R(23,28) 1.1348 estimate D2E/DX2 ! ! R26 R(23,33) 1.4287 estimate D2E/DX2 ! ! R27 R(23,39) 1.509 estimate D2E/DX2 ! ! R28 R(24,25) 1.5425 estimate D2E/DX2 ! ! R29 R(24,32) 1.1284 estimate D2E/DX2 ! ! R30 R(24,33) 1.4122 estimate D2E/DX2 ! ! R31 R(24,34) 1.4199 estimate D2E/DX2 ! ! R32 R(25,26) 1.5391 estimate D2E/DX2 ! ! R33 R(25,29) 1.1279 estimate D2E/DX2 ! ! R34 R(25,35) 1.4126 estimate D2E/DX2 ! ! R35 R(26,27) 1.5446 estimate D2E/DX2 ! ! R36 R(26,30) 1.1257 estimate D2E/DX2 ! ! R37 R(26,37) 1.4075 estimate D2E/DX2 ! ! R38 R(27,31) 1.1234 estimate D2E/DX2 ! ! R39 R(34,50) 1.426 estimate D2E/DX2 ! ! R40 R(35,36) 0.9682 estimate D2E/DX2 ! ! R41 R(37,38) 0.9689 estimate D2E/DX2 ! ! R42 R(39,40) 1.3608 estimate D2E/DX2 ! ! R43 R(39,41) 1.2333 estimate D2E/DX2 ! ! R44 R(40,42) 1.4312 estimate D2E/DX2 ! ! R45 R(42,43) 1.1164 estimate D2E/DX2 ! ! R46 R(42,44) 1.1162 estimate D2E/DX2 ! ! R47 R(42,45) 1.1178 estimate D2E/DX2 ! ! R48 R(46,50) 1.5392 estimate D2E/DX2 ! ! R49 R(46,51) 1.1309 estimate D2E/DX2 ! ! R50 R(46,56) 1.4308 estimate D2E/DX2 ! ! R51 R(46,62) 1.5084 estimate D2E/DX2 ! ! R52 R(47,48) 1.5466 estimate D2E/DX2 ! ! R53 R(47,55) 1.1242 estimate D2E/DX2 ! ! R54 R(47,56) 1.4174 estimate D2E/DX2 ! ! R55 R(47,57) 1.4174 estimate D2E/DX2 ! ! R56 R(48,49) 1.5418 estimate D2E/DX2 ! ! R57 R(48,52) 1.1259 estimate D2E/DX2 ! ! R58 R(48,58) 1.4122 estimate D2E/DX2 ! ! R59 R(49,50) 1.5453 estimate D2E/DX2 ! ! R60 R(49,53) 1.1284 estimate D2E/DX2 ! ! R61 R(49,60) 1.4129 estimate D2E/DX2 ! ! R62 R(50,54) 1.124 estimate D2E/DX2 ! ! R63 R(57,73) 1.4294 estimate D2E/DX2 ! ! R64 R(58,59) 0.9701 estimate D2E/DX2 ! ! R65 R(60,61) 0.9682 estimate D2E/DX2 ! ! R66 R(62,63) 1.3633 estimate D2E/DX2 ! ! R67 R(62,64) 1.2325 estimate D2E/DX2 ! ! R68 R(63,65) 1.4319 estimate D2E/DX2 ! ! R69 R(65,66) 1.1163 estimate D2E/DX2 ! ! R70 R(65,67) 1.1165 estimate D2E/DX2 ! ! R71 R(65,68) 1.1181 estimate D2E/DX2 ! ! R72 R(69,73) 1.5389 estimate D2E/DX2 ! ! R73 R(69,74) 1.1298 estimate D2E/DX2 ! ! R74 R(69,79) 1.4187 estimate D2E/DX2 ! ! R75 R(69,86) 1.5181 estimate D2E/DX2 ! ! R76 R(70,71) 1.544 estimate D2E/DX2 ! ! R77 R(70,78) 1.1247 estimate D2E/DX2 ! ! R78 R(70,79) 1.4327 estimate D2E/DX2 ! ! R79 R(70,80) 1.3968 estimate D2E/DX2 ! ! R80 R(71,72) 1.5371 estimate D2E/DX2 ! ! R81 R(71,75) 1.1271 estimate D2E/DX2 ! ! R82 R(71,82) 1.4175 estimate D2E/DX2 ! ! R83 R(72,73) 1.5409 estimate D2E/DX2 ! ! R84 R(72,76) 1.1289 estimate D2E/DX2 ! ! R85 R(72,84) 1.4053 estimate D2E/DX2 ! ! R86 R(73,77) 1.1242 estimate D2E/DX2 ! ! R87 R(80,81) 0.9707 estimate D2E/DX2 ! ! R88 R(82,83) 0.9663 estimate D2E/DX2 ! ! R89 R(84,85) 0.971 estimate D2E/DX2 ! ! R90 R(86,87) 1.3571 estimate D2E/DX2 ! ! R91 R(86,88) 1.2328 estimate D2E/DX2 ! ! R92 R(87,89) 0.9729 estimate D2E/DX2 ! ! A1 A(5,1,10) 123.6401 estimate D2E/DX2 ! ! A2 A(5,1,16) 121.4915 estimate D2E/DX2 ! ! A3 A(10,1,16) 114.7942 estimate D2E/DX2 ! ! A4 A(3,2,9) 112.0992 estimate D2E/DX2 ! ! A5 A(3,2,10) 112.5076 estimate D2E/DX2 ! ! A6 A(3,2,11) 107.8308 estimate D2E/DX2 ! ! A7 A(9,2,10) 109.5088 estimate D2E/DX2 ! ! A8 A(9,2,11) 113.8912 estimate D2E/DX2 ! ! A9 A(10,2,11) 100.5052 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4115 estimate D2E/DX2 ! ! A11 A(2,3,6) 109.3559 estimate D2E/DX2 ! ! A12 A(2,3,12) 112.626 estimate D2E/DX2 ! ! A13 A(4,3,6) 109.9955 estimate D2E/DX2 ! ! A14 A(4,3,12) 110.164 estimate D2E/DX2 ! ! A15 A(6,3,12) 105.205 estimate D2E/DX2 ! ! A16 A(3,4,5) 112.5926 estimate D2E/DX2 ! ! A17 A(3,4,7) 107.9832 estimate D2E/DX2 ! ! A18 A(3,4,14) 106.1589 estimate D2E/DX2 ! ! A19 A(5,4,7) 108.6879 estimate D2E/DX2 ! ! A20 A(5,4,14) 111.9654 estimate D2E/DX2 ! ! A21 A(7,4,14) 109.3348 estimate D2E/DX2 ! ! A22 A(1,5,4) 122.8734 estimate D2E/DX2 ! ! A23 A(1,5,8) 120.1755 estimate D2E/DX2 ! ! A24 A(4,5,8) 116.9407 estimate D2E/DX2 ! ! A25 A(1,10,2) 114.4384 estimate D2E/DX2 ! ! A26 A(2,11,27) 115.2428 estimate D2E/DX2 ! ! A27 A(3,12,13) 107.3805 estimate D2E/DX2 ! ! A28 A(4,14,15) 107.0266 estimate D2E/DX2 ! ! A29 A(1,16,17) 124.2068 estimate D2E/DX2 ! ! A30 A(1,16,18) 123.1384 estimate D2E/DX2 ! ! A31 A(17,16,18) 112.6261 estimate D2E/DX2 ! ! A32 A(16,17,19) 119.9204 estimate D2E/DX2 ! ! A33 A(17,19,20) 110.7214 estimate D2E/DX2 ! ! A34 A(17,19,21) 110.1124 estimate D2E/DX2 ! ! A35 A(17,19,22) 103.2507 estimate D2E/DX2 ! ! A36 A(20,19,21) 110.6608 estimate D2E/DX2 ! ! A37 A(20,19,22) 110.9281 estimate D2E/DX2 ! ! A38 A(21,19,22) 110.9522 estimate D2E/DX2 ! ! A39 A(27,23,28) 108.8616 estimate D2E/DX2 ! ! A40 A(27,23,33) 111.156 estimate D2E/DX2 ! ! A41 A(27,23,39) 112.8299 estimate D2E/DX2 ! ! A42 A(28,23,33) 108.7853 estimate D2E/DX2 ! ! A43 A(28,23,39) 107.6993 estimate D2E/DX2 ! ! A44 A(33,23,39) 107.3808 estimate D2E/DX2 ! ! A45 A(25,24,32) 111.5377 estimate D2E/DX2 ! ! A46 A(25,24,33) 114.6276 estimate D2E/DX2 ! ! A47 A(25,24,34) 107.764 estimate D2E/DX2 ! ! A48 A(32,24,33) 104.8953 estimate D2E/DX2 ! ! A49 A(32,24,34) 111.7498 estimate D2E/DX2 ! ! A50 A(33,24,34) 106.2048 estimate D2E/DX2 ! ! A51 A(24,25,26) 111.8036 estimate D2E/DX2 ! ! A52 A(24,25,29) 107.2556 estimate D2E/DX2 ! ! A53 A(24,25,35) 111.4378 estimate D2E/DX2 ! ! A54 A(26,25,29) 109.4223 estimate D2E/DX2 ! ! A55 A(26,25,35) 107.0805 estimate D2E/DX2 ! ! A56 A(29,25,35) 109.8396 estimate D2E/DX2 ! ! A57 A(25,26,27) 109.1944 estimate D2E/DX2 ! ! A58 A(25,26,30) 109.812 estimate D2E/DX2 ! ! A59 A(25,26,37) 112.0251 estimate D2E/DX2 ! ! A60 A(27,26,30) 110.4945 estimate D2E/DX2 ! ! A61 A(27,26,37) 110.1252 estimate D2E/DX2 ! ! A62 A(30,26,37) 105.1416 estimate D2E/DX2 ! ! A63 A(11,27,23) 110.747 estimate D2E/DX2 ! ! A64 A(11,27,26) 106.0958 estimate D2E/DX2 ! ! A65 A(11,27,31) 111.0368 estimate D2E/DX2 ! ! A66 A(23,27,26) 108.3737 estimate D2E/DX2 ! ! A67 A(23,27,31) 110.306 estimate D2E/DX2 ! ! A68 A(26,27,31) 110.1661 estimate D2E/DX2 ! ! A69 A(23,33,24) 113.7609 estimate D2E/DX2 ! ! A70 A(24,34,50) 114.7596 estimate D2E/DX2 ! ! A71 A(25,35,36) 107.2504 estimate D2E/DX2 ! ! A72 A(26,37,38) 107.4576 estimate D2E/DX2 ! ! A73 A(23,39,40) 113.3908 estimate D2E/DX2 ! ! A74 A(23,39,41) 127.3662 estimate D2E/DX2 ! ! A75 A(40,39,41) 119.1455 estimate D2E/DX2 ! ! A76 A(39,40,42) 116.582 estimate D2E/DX2 ! ! A77 A(40,42,43) 109.8214 estimate D2E/DX2 ! ! A78 A(40,42,44) 109.9005 estimate D2E/DX2 ! ! A79 A(40,42,45) 103.4477 estimate D2E/DX2 ! ! A80 A(43,42,44) 110.1909 estimate D2E/DX2 ! ! A81 A(43,42,45) 111.6654 estimate D2E/DX2 ! ! A82 A(44,42,45) 111.6185 estimate D2E/DX2 ! ! A83 A(50,46,51) 108.556 estimate D2E/DX2 ! ! A84 A(50,46,56) 109.7975 estimate D2E/DX2 ! ! A85 A(50,46,62) 113.663 estimate D2E/DX2 ! ! A86 A(51,46,56) 109.4967 estimate D2E/DX2 ! ! A87 A(51,46,62) 108.3328 estimate D2E/DX2 ! ! A88 A(56,46,62) 106.9283 estimate D2E/DX2 ! ! A89 A(48,47,55) 112.7679 estimate D2E/DX2 ! ! A90 A(48,47,56) 113.1078 estimate D2E/DX2 ! ! A91 A(48,47,57) 108.1238 estimate D2E/DX2 ! ! A92 A(55,47,56) 105.0583 estimate D2E/DX2 ! ! A93 A(55,47,57) 113.937 estimate D2E/DX2 ! ! A94 A(56,47,57) 103.5536 estimate D2E/DX2 ! ! A95 A(47,48,49) 110.5604 estimate D2E/DX2 ! ! A96 A(47,48,52) 107.9845 estimate D2E/DX2 ! ! A97 A(47,48,58) 111.4066 estimate D2E/DX2 ! ! A98 A(49,48,52) 109.2903 estimate D2E/DX2 ! ! A99 A(49,48,58) 107.0493 estimate D2E/DX2 ! ! A100 A(52,48,58) 110.5464 estimate D2E/DX2 ! ! A101 A(48,49,50) 112.062 estimate D2E/DX2 ! ! A102 A(48,49,53) 109.2564 estimate D2E/DX2 ! ! A103 A(48,49,60) 109.2575 estimate D2E/DX2 ! ! A104 A(50,49,53) 109.2614 estimate D2E/DX2 ! ! A105 A(50,49,60) 111.8303 estimate D2E/DX2 ! ! A106 A(53,49,60) 104.905 estimate D2E/DX2 ! ! A107 A(34,50,46) 109.3982 estimate D2E/DX2 ! ! A108 A(34,50,49) 106.9619 estimate D2E/DX2 ! ! A109 A(34,50,54) 111.562 estimate D2E/DX2 ! ! A110 A(46,50,49) 110.2968 estimate D2E/DX2 ! ! A111 A(46,50,54) 109.0681 estimate D2E/DX2 ! ! A112 A(49,50,54) 109.5387 estimate D2E/DX2 ! ! A113 A(46,56,47) 112.4968 estimate D2E/DX2 ! ! A114 A(47,57,73) 116.1032 estimate D2E/DX2 ! ! A115 A(48,58,59) 106.7643 estimate D2E/DX2 ! ! A116 A(49,60,61) 107.651 estimate D2E/DX2 ! ! A117 A(46,62,63) 112.7381 estimate D2E/DX2 ! ! A118 A(46,62,64) 128.2349 estimate D2E/DX2 ! ! A119 A(63,62,64) 118.9575 estimate D2E/DX2 ! ! A120 A(62,63,65) 116.7447 estimate D2E/DX2 ! ! A121 A(63,65,66) 109.649 estimate D2E/DX2 ! ! A122 A(63,65,67) 109.9099 estimate D2E/DX2 ! ! A123 A(63,65,68) 103.44 estimate D2E/DX2 ! ! A124 A(66,65,67) 110.2581 estimate D2E/DX2 ! ! A125 A(66,65,68) 111.8124 estimate D2E/DX2 ! ! A126 A(67,65,68) 111.5638 estimate D2E/DX2 ! ! A127 A(73,69,74) 109.4927 estimate D2E/DX2 ! ! A128 A(73,69,79) 113.3833 estimate D2E/DX2 ! ! A129 A(73,69,86) 111.2546 estimate D2E/DX2 ! ! A130 A(74,69,79) 104.535 estimate D2E/DX2 ! ! A131 A(74,69,86) 108.4976 estimate D2E/DX2 ! ! A132 A(79,69,86) 109.3727 estimate D2E/DX2 ! ! A133 A(71,70,78) 112.0641 estimate D2E/DX2 ! ! A134 A(71,70,79) 112.1077 estimate D2E/DX2 ! ! A135 A(71,70,80) 112.3153 estimate D2E/DX2 ! ! A136 A(78,70,79) 110.6801 estimate D2E/DX2 ! ! A137 A(78,70,80) 107.6787 estimate D2E/DX2 ! ! A138 A(79,70,80) 101.4414 estimate D2E/DX2 ! ! A139 A(70,71,72) 111.0774 estimate D2E/DX2 ! ! A140 A(70,71,75) 108.9973 estimate D2E/DX2 ! ! A141 A(70,71,82) 109.3083 estimate D2E/DX2 ! ! A142 A(72,71,75) 109.6963 estimate D2E/DX2 ! ! A143 A(72,71,82) 107.1003 estimate D2E/DX2 ! ! A144 A(75,71,82) 110.6539 estimate D2E/DX2 ! ! A145 A(71,72,73) 109.9861 estimate D2E/DX2 ! ! A146 A(71,72,76) 109.579 estimate D2E/DX2 ! ! A147 A(71,72,84) 112.4478 estimate D2E/DX2 ! ! A148 A(73,72,76) 108.953 estimate D2E/DX2 ! ! A149 A(73,72,84) 111.016 estimate D2E/DX2 ! ! A150 A(76,72,84) 104.6834 estimate D2E/DX2 ! ! A151 A(57,73,69) 106.5331 estimate D2E/DX2 ! ! A152 A(57,73,72) 111.1203 estimate D2E/DX2 ! ! A153 A(57,73,77) 110.7029 estimate D2E/DX2 ! ! A154 A(69,73,72) 109.4339 estimate D2E/DX2 ! ! A155 A(69,73,77) 109.4633 estimate D2E/DX2 ! ! A156 A(72,73,77) 109.5296 estimate D2E/DX2 ! ! A157 A(69,79,70) 114.966 estimate D2E/DX2 ! ! A158 A(70,80,81) 107.7854 estimate D2E/DX2 ! ! A159 A(71,82,83) 106.6847 estimate D2E/DX2 ! ! A160 A(72,84,85) 108.4109 estimate D2E/DX2 ! ! A161 A(69,86,87) 119.566 estimate D2E/DX2 ! ! A162 A(69,86,88) 125.9241 estimate D2E/DX2 ! ! A163 A(87,86,88) 114.5098 estimate D2E/DX2 ! ! A164 A(86,87,89) 110.3027 estimate D2E/DX2 ! ! D1 D(10,1,5,4) -0.7296 estimate D2E/DX2 ! ! D2 D(10,1,5,8) -179.5177 estimate D2E/DX2 ! ! D3 D(16,1,5,4) 175.9732 estimate D2E/DX2 ! ! D4 D(16,1,5,8) -2.8149 estimate D2E/DX2 ! ! D5 D(5,1,10,2) -20.2333 estimate D2E/DX2 ! ! D6 D(16,1,10,2) 162.8636 estimate D2E/DX2 ! ! D7 D(5,1,16,17) 154.367 estimate D2E/DX2 ! ! D8 D(5,1,16,18) -23.5388 estimate D2E/DX2 ! ! D9 D(10,1,16,17) -28.6565 estimate D2E/DX2 ! ! D10 D(10,1,16,18) 153.4377 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 67.4256 estimate D2E/DX2 ! ! D12 D(9,2,3,6) -53.1094 estimate D2E/DX2 ! ! D13 D(9,2,3,12) -169.698 estimate D2E/DX2 ! ! D14 D(10,2,3,4) -56.5197 estimate D2E/DX2 ! ! D15 D(10,2,3,6) -177.0547 estimate D2E/DX2 ! ! D16 D(10,2,3,12) 66.3567 estimate D2E/DX2 ! ! D17 D(11,2,3,4) -166.4332 estimate D2E/DX2 ! ! D18 D(11,2,3,6) 73.0318 estimate D2E/DX2 ! ! D19 D(11,2,3,12) -43.5568 estimate D2E/DX2 ! ! D20 D(3,2,10,1) 49.253 estimate D2E/DX2 ! ! D21 D(9,2,10,1) -76.1161 estimate D2E/DX2 ! ! D22 D(11,2,10,1) 163.7058 estimate D2E/DX2 ! ! D23 D(3,2,11,27) -168.705 estimate D2E/DX2 ! ! D24 D(9,2,11,27) -43.6257 estimate D2E/DX2 ! ! D25 D(10,2,11,27) 73.35 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 34.987 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 154.9829 estimate D2E/DX2 ! ! D28 D(2,3,4,14) -87.8581 estimate D2E/DX2 ! ! D29 D(6,3,4,5) 155.1312 estimate D2E/DX2 ! ! D30 D(6,3,4,7) -84.8729 estimate D2E/DX2 ! ! D31 D(6,3,4,14) 32.2862 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -89.3413 estimate D2E/DX2 ! ! D33 D(12,3,4,7) 30.6546 estimate D2E/DX2 ! ! D34 D(12,3,4,14) 147.8137 estimate D2E/DX2 ! ! D35 D(2,3,12,13) -45.8544 estimate D2E/DX2 ! ! D36 D(4,3,12,13) 76.5998 estimate D2E/DX2 ! ! D37 D(6,3,12,13) -164.8915 estimate D2E/DX2 ! ! D38 D(3,4,5,1) -8.2702 estimate D2E/DX2 ! ! D39 D(3,4,5,8) 170.5546 estimate D2E/DX2 ! ! D40 D(7,4,5,1) -127.8582 estimate D2E/DX2 ! ! D41 D(7,4,5,8) 50.9666 estimate D2E/DX2 ! ! D42 D(14,4,5,1) 111.2583 estimate D2E/DX2 ! ! D43 D(14,4,5,8) -69.9169 estimate D2E/DX2 ! ! D44 D(3,4,14,15) 176.1447 estimate D2E/DX2 ! ! D45 D(5,4,14,15) 52.9046 estimate D2E/DX2 ! ! D46 D(7,4,14,15) -67.6035 estimate D2E/DX2 ! ! D47 D(2,11,27,23) 111.2733 estimate D2E/DX2 ! ! D48 D(2,11,27,26) -131.3312 estimate D2E/DX2 ! ! D49 D(2,11,27,31) -11.6344 estimate D2E/DX2 ! ! D50 D(1,16,17,19) 1.5839 estimate D2E/DX2 ! ! D51 D(18,16,17,19) 179.6842 estimate D2E/DX2 ! ! D52 D(16,17,19,20) -53.1016 estimate D2E/DX2 ! ! D53 D(16,17,19,21) 69.6001 estimate D2E/DX2 ! ! D54 D(16,17,19,22) -171.8803 estimate D2E/DX2 ! ! D55 D(28,23,27,11) 174.2724 estimate D2E/DX2 ! ! D56 D(28,23,27,26) 58.2825 estimate D2E/DX2 ! ! D57 D(28,23,27,31) -62.3972 estimate D2E/DX2 ! ! D58 D(33,23,27,11) 54.4644 estimate D2E/DX2 ! ! D59 D(33,23,27,26) -61.5255 estimate D2E/DX2 ! ! D60 D(33,23,27,31) 177.7948 estimate D2E/DX2 ! ! D61 D(39,23,27,11) -66.2293 estimate D2E/DX2 ! ! D62 D(39,23,27,26) 177.7808 estimate D2E/DX2 ! ! D63 D(39,23,27,31) 57.1011 estimate D2E/DX2 ! ! D64 D(27,23,33,24) 59.2056 estimate D2E/DX2 ! ! D65 D(28,23,33,24) -60.6478 estimate D2E/DX2 ! ! D66 D(39,23,33,24) -176.9407 estimate D2E/DX2 ! ! D67 D(27,23,39,40) 168.5068 estimate D2E/DX2 ! ! D68 D(27,23,39,41) -15.1506 estimate D2E/DX2 ! ! D69 D(28,23,39,40) -71.3254 estimate D2E/DX2 ! ! D70 D(28,23,39,41) 105.0172 estimate D2E/DX2 ! ! D71 D(33,23,39,40) 45.6808 estimate D2E/DX2 ! ! D72 D(33,23,39,41) -137.9767 estimate D2E/DX2 ! ! D73 D(32,24,25,26) 165.9983 estimate D2E/DX2 ! ! D74 D(32,24,25,29) 46.0452 estimate D2E/DX2 ! ! D75 D(32,24,25,35) -74.2041 estimate D2E/DX2 ! ! D76 D(33,24,25,26) 46.9906 estimate D2E/DX2 ! ! D77 D(33,24,25,29) -72.9624 estimate D2E/DX2 ! ! D78 D(33,24,25,35) 166.7882 estimate D2E/DX2 ! ! D79 D(34,24,25,26) -70.9938 estimate D2E/DX2 ! ! D80 D(34,24,25,29) 169.0532 estimate D2E/DX2 ! ! D81 D(34,24,25,35) 48.8038 estimate D2E/DX2 ! ! D82 D(25,24,33,23) -51.5982 estimate D2E/DX2 ! ! D83 D(32,24,33,23) -174.2701 estimate D2E/DX2 ! ! D84 D(34,24,33,23) 67.2661 estimate D2E/DX2 ! ! D85 D(25,24,34,50) -170.5859 estimate D2E/DX2 ! ! D86 D(32,24,34,50) -47.7078 estimate D2E/DX2 ! ! D87 D(33,24,34,50) 66.1299 estimate D2E/DX2 ! ! D88 D(24,25,26,27) -49.5358 estimate D2E/DX2 ! ! D89 D(24,25,26,30) 71.7607 estimate D2E/DX2 ! ! D90 D(24,25,26,37) -171.801 estimate D2E/DX2 ! ! D91 D(29,25,26,27) 69.138 estimate D2E/DX2 ! ! D92 D(29,25,26,30) -169.5655 estimate D2E/DX2 ! ! D93 D(29,25,26,37) -53.1272 estimate D2E/DX2 ! ! D94 D(35,25,26,27) -171.8618 estimate D2E/DX2 ! ! D95 D(35,25,26,30) -50.5653 estimate D2E/DX2 ! ! D96 D(35,25,26,37) 65.873 estimate D2E/DX2 ! ! D97 D(24,25,35,36) 38.6985 estimate D2E/DX2 ! ! D98 D(26,25,35,36) 161.2526 estimate D2E/DX2 ! ! D99 D(29,25,35,36) -80.0172 estimate D2E/DX2 ! ! D100 D(25,26,27,11) -62.4274 estimate D2E/DX2 ! ! D101 D(25,26,27,23) 56.5421 estimate D2E/DX2 ! ! D102 D(25,26,27,31) 177.3085 estimate D2E/DX2 ! ! D103 D(30,26,27,11) 176.6916 estimate D2E/DX2 ! ! D104 D(30,26,27,23) -64.339 estimate D2E/DX2 ! ! D105 D(30,26,27,31) 56.4274 estimate D2E/DX2 ! ! D106 D(37,26,27,11) 60.9725 estimate D2E/DX2 ! ! D107 D(37,26,27,23) 179.942 estimate D2E/DX2 ! ! D108 D(37,26,27,31) -59.2916 estimate D2E/DX2 ! ! D109 D(25,26,37,38) 65.1311 estimate D2E/DX2 ! ! D110 D(27,26,37,38) -56.6019 estimate D2E/DX2 ! ! D111 D(30,26,37,38) -175.6443 estimate D2E/DX2 ! ! D112 D(24,34,50,46) 120.3254 estimate D2E/DX2 ! ! D113 D(24,34,50,49) -120.2102 estimate D2E/DX2 ! ! D114 D(24,34,50,54) -0.4422 estimate D2E/DX2 ! ! D115 D(23,39,40,42) 179.3211 estimate D2E/DX2 ! ! D116 D(41,39,40,42) 2.649 estimate D2E/DX2 ! ! D117 D(39,40,42,43) -61.7382 estimate D2E/DX2 ! ! D118 D(39,40,42,44) 59.6388 estimate D2E/DX2 ! ! D119 D(39,40,42,45) 178.9418 estimate D2E/DX2 ! ! D120 D(51,46,50,34) -160.4372 estimate D2E/DX2 ! ! D121 D(51,46,50,49) 82.1758 estimate D2E/DX2 ! ! D122 D(51,46,50,54) -38.164 estimate D2E/DX2 ! ! D123 D(56,46,50,34) 79.8926 estimate D2E/DX2 ! ! D124 D(56,46,50,49) -37.4944 estimate D2E/DX2 ! ! D125 D(56,46,50,54) -157.8341 estimate D2E/DX2 ! ! D126 D(62,46,50,34) -39.8175 estimate D2E/DX2 ! ! D127 D(62,46,50,49) -157.2046 estimate D2E/DX2 ! ! D128 D(62,46,50,54) 82.4557 estimate D2E/DX2 ! ! D129 D(50,46,56,47) 72.1987 estimate D2E/DX2 ! ! D130 D(51,46,56,47) -46.8953 estimate D2E/DX2 ! ! D131 D(62,46,56,47) -164.0595 estimate D2E/DX2 ! ! D132 D(50,46,62,63) 161.6825 estimate D2E/DX2 ! ! D133 D(50,46,62,64) -21.4181 estimate D2E/DX2 ! ! D134 D(51,46,62,63) -77.5723 estimate D2E/DX2 ! ! D135 D(51,46,62,64) 99.327 estimate D2E/DX2 ! ! D136 D(56,46,62,63) 40.3564 estimate D2E/DX2 ! ! D137 D(56,46,62,64) -142.7442 estimate D2E/DX2 ! ! D138 D(55,47,48,49) 93.8756 estimate D2E/DX2 ! ! D139 D(55,47,48,52) -25.6436 estimate D2E/DX2 ! ! D140 D(55,47,48,58) -147.2174 estimate D2E/DX2 ! ! D141 D(56,47,48,49) -25.1643 estimate D2E/DX2 ! ! D142 D(56,47,48,52) -144.6835 estimate D2E/DX2 ! ! D143 D(56,47,48,58) 93.7427 estimate D2E/DX2 ! ! D144 D(57,47,48,49) -139.2286 estimate D2E/DX2 ! ! D145 D(57,47,48,52) 101.2522 estimate D2E/DX2 ! ! D146 D(57,47,48,58) -20.3216 estimate D2E/DX2 ! ! D147 D(48,47,56,46) -37.2021 estimate D2E/DX2 ! ! D148 D(55,47,56,46) -160.6046 estimate D2E/DX2 ! ! D149 D(57,47,56,46) 79.5902 estimate D2E/DX2 ! ! D150 D(48,47,57,73) -139.567 estimate D2E/DX2 ! ! D151 D(55,47,57,73) -13.352 estimate D2E/DX2 ! ! D152 D(56,47,57,73) 100.1889 estimate D2E/DX2 ! ! D153 D(47,48,49,50) 55.0268 estimate D2E/DX2 ! ! D154 D(47,48,49,53) 176.2665 estimate D2E/DX2 ! ! D155 D(47,48,49,60) -69.4874 estimate D2E/DX2 ! ! D156 D(52,48,49,50) 173.7555 estimate D2E/DX2 ! ! D157 D(52,48,49,53) -65.0048 estimate D2E/DX2 ! ! D158 D(52,48,49,60) 49.2413 estimate D2E/DX2 ! ! D159 D(58,48,49,50) -66.4908 estimate D2E/DX2 ! ! D160 D(58,48,49,53) 54.7489 estimate D2E/DX2 ! ! D161 D(58,48,49,60) 168.995 estimate D2E/DX2 ! ! D162 D(47,48,58,59) 68.6343 estimate D2E/DX2 ! ! D163 D(49,48,58,59) -170.3828 estimate D2E/DX2 ! ! D164 D(52,48,58,59) -51.4386 estimate D2E/DX2 ! ! D165 D(48,49,50,34) -141.7049 estimate D2E/DX2 ! ! D166 D(48,49,50,46) -22.8215 estimate D2E/DX2 ! ! D167 D(48,49,50,54) 97.2349 estimate D2E/DX2 ! ! D168 D(53,49,50,34) 97.0583 estimate D2E/DX2 ! ! D169 D(53,49,50,46) -144.0583 estimate D2E/DX2 ! ! D170 D(53,49,50,54) -24.0018 estimate D2E/DX2 ! ! D171 D(60,49,50,34) -18.6315 estimate D2E/DX2 ! ! D172 D(60,49,50,46) 100.2519 estimate D2E/DX2 ! ! D173 D(60,49,50,54) -139.6916 estimate D2E/DX2 ! ! D174 D(48,49,60,61) 81.3672 estimate D2E/DX2 ! ! D175 D(50,49,60,61) -43.2824 estimate D2E/DX2 ! ! D176 D(53,49,60,61) -161.6001 estimate D2E/DX2 ! ! D177 D(47,57,73,69) 144.4511 estimate D2E/DX2 ! ! D178 D(47,57,73,72) -96.4234 estimate D2E/DX2 ! ! D179 D(47,57,73,77) 25.5205 estimate D2E/DX2 ! ! D180 D(46,62,63,65) -177.4483 estimate D2E/DX2 ! ! D181 D(64,62,63,65) 5.335 estimate D2E/DX2 ! ! D182 D(62,63,65,66) -64.5075 estimate D2E/DX2 ! ! D183 D(62,63,65,67) 56.8482 estimate D2E/DX2 ! ! D184 D(62,63,65,68) 176.0878 estimate D2E/DX2 ! ! D185 D(74,69,73,57) -155.4032 estimate D2E/DX2 ! ! D186 D(74,69,73,72) 84.3777 estimate D2E/DX2 ! ! D187 D(74,69,73,77) -35.666 estimate D2E/DX2 ! ! D188 D(79,69,73,57) 88.2944 estimate D2E/DX2 ! ! D189 D(79,69,73,72) -31.9246 estimate D2E/DX2 ! ! D190 D(79,69,73,77) -151.9684 estimate D2E/DX2 ! ! D191 D(86,69,73,57) -35.4823 estimate D2E/DX2 ! ! D192 D(86,69,73,72) -155.7013 estimate D2E/DX2 ! ! D193 D(86,69,73,77) 84.2549 estimate D2E/DX2 ! ! D194 D(73,69,79,70) -29.7252 estimate D2E/DX2 ! ! D195 D(74,69,79,70) -148.9128 estimate D2E/DX2 ! ! D196 D(86,69,79,70) 95.0733 estimate D2E/DX2 ! ! D197 D(73,69,86,87) 136.1075 estimate D2E/DX2 ! ! D198 D(73,69,86,88) -44.0297 estimate D2E/DX2 ! ! D199 D(74,69,86,87) -103.3834 estimate D2E/DX2 ! ! D200 D(74,69,86,88) 76.4794 estimate D2E/DX2 ! ! D201 D(79,69,86,87) 10.0799 estimate D2E/DX2 ! ! D202 D(79,69,86,88) -170.0573 estimate D2E/DX2 ! ! D203 D(78,70,71,72) 96.3293 estimate D2E/DX2 ! ! D204 D(78,70,71,75) -24.6478 estimate D2E/DX2 ! ! D205 D(78,70,71,82) -145.7049 estimate D2E/DX2 ! ! D206 D(79,70,71,72) -28.8366 estimate D2E/DX2 ! ! D207 D(79,70,71,75) -149.8137 estimate D2E/DX2 ! ! D208 D(79,70,71,82) 89.1292 estimate D2E/DX2 ! ! D209 D(80,70,71,72) -142.3003 estimate D2E/DX2 ! ! D210 D(80,70,71,75) 96.7226 estimate D2E/DX2 ! ! D211 D(80,70,71,82) -24.3346 estimate D2E/DX2 ! ! D212 D(71,70,79,69) 63.1875 estimate D2E/DX2 ! ! D213 D(78,70,79,69) -62.7364 estimate D2E/DX2 ! ! D214 D(80,70,79,69) -176.7888 estimate D2E/DX2 ! ! D215 D(71,70,80,81) 63.8305 estimate D2E/DX2 ! ! D216 D(78,70,80,81) -172.3208 estimate D2E/DX2 ! ! D217 D(79,70,80,81) -56.0461 estimate D2E/DX2 ! ! D218 D(70,71,72,73) -30.4521 estimate D2E/DX2 ! ! D219 D(70,71,72,76) 89.295 estimate D2E/DX2 ! ! D220 D(70,71,72,84) -154.7265 estimate D2E/DX2 ! ! D221 D(75,71,72,73) 90.1129 estimate D2E/DX2 ! ! D222 D(75,71,72,76) -150.1401 estimate D2E/DX2 ! ! D223 D(75,71,72,84) -34.1615 estimate D2E/DX2 ! ! D224 D(82,71,72,73) -149.748 estimate D2E/DX2 ! ! D225 D(82,71,72,76) -30.001 estimate D2E/DX2 ! ! D226 D(82,71,72,84) 85.9776 estimate D2E/DX2 ! ! D227 D(70,71,82,83) 75.1855 estimate D2E/DX2 ! ! D228 D(72,71,82,83) -164.3852 estimate D2E/DX2 ! ! D229 D(75,71,82,83) -44.8597 estimate D2E/DX2 ! ! D230 D(71,72,73,57) -55.4617 estimate D2E/DX2 ! ! D231 D(71,72,73,69) 61.911 estimate D2E/DX2 ! ! D232 D(71,72,73,77) -178.0858 estimate D2E/DX2 ! ! D233 D(76,72,73,57) -175.5887 estimate D2E/DX2 ! ! D234 D(76,72,73,69) -58.216 estimate D2E/DX2 ! ! D235 D(76,72,73,77) 61.7872 estimate D2E/DX2 ! ! D236 D(84,72,73,57) 69.6373 estimate D2E/DX2 ! ! D237 D(84,72,73,69) -172.99 estimate D2E/DX2 ! ! D238 D(84,72,73,77) -52.9868 estimate D2E/DX2 ! ! D239 D(71,72,84,85) 50.8565 estimate D2E/DX2 ! ! D240 D(73,72,84,85) -72.8467 estimate D2E/DX2 ! ! D241 D(76,72,84,85) 169.7433 estimate D2E/DX2 ! ! D242 D(69,86,87,89) 0.469 estimate D2E/DX2 ! ! D243 D(88,86,87,89) -179.4089 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 Sat Mar 29 14:00:22 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 -7.457571 0.256263 0.665727 2 6 0 -5.543763 -0.143787 -0.681747 3 6 0 -6.268371 0.447421 -1.902634 4 6 0 -7.777276 0.135940 -1.804253 5 6 0 -8.275862 0.154975 -0.398594 6 1 0 -5.842625 -0.002687 -2.843662 7 1 0 -8.335069 0.920605 -2.397146 8 1 0 -9.366562 0.101577 -0.255240 9 1 0 -5.554114 -1.268707 -0.687212 10 8 0 -6.084001 0.337561 0.568572 11 8 0 -4.252382 0.414191 -0.635082 12 8 0 -6.066493 1.835974 -2.032958 13 1 0 -6.194313 2.229672 -1.159192 14 8 0 -7.959649 -1.133474 -2.415658 15 1 0 -8.889330 -1.368722 -2.306637 16 6 0 -7.991246 0.360985 2.047003 17 8 0 -7.310737 -0.024949 3.162273 18 8 0 -9.124468 0.777146 2.302593 19 6 0 -5.987052 -0.537832 3.044979 20 1 0 -5.952483 -1.377879 2.310022 21 1 0 -5.282690 0.279285 2.744515 22 1 0 -5.760178 -0.901840 4.079538 23 6 0 -2.236763 -0.952485 -0.459264 24 6 0 -0.967580 1.037387 -0.760940 25 6 0 -1.912246 1.847816 0.150161 26 6 0 -2.709785 0.937401 1.100877 27 6 0 -3.350312 -0.209030 0.287800 28 1 0 -1.485030 -1.342238 0.296196 29 1 0 -2.626209 2.406694 -0.520775 30 1 0 -2.027449 0.523949 1.895002 31 1 0 -3.896462 -0.911826 0.973267 32 1 0 -0.579328 1.662894 -1.616113 33 8 0 -1.562750 -0.086768 -1.374405 34 8 0 0.087888 0.536097 0.045868 35 8 0 -1.195580 2.761498 0.954617 36 1 0 -0.482810 3.125862 0.409987 37 8 0 -3.702530 1.647125 1.802227 38 1 0 -4.349536 1.960457 1.152661 39 6 0 -2.748014 -2.132613 -1.248478 40 8 0 -1.826457 -2.648928 -2.106305 41 8 0 -3.846720 -2.683228 -1.144548 42 6 0 -2.235222 -3.781814 -2.879487 43 1 0 -2.486864 -4.632116 -2.201284 44 1 0 -3.119052 -3.514777 -3.506811 45 1 0 -1.337594 -4.005980 -3.506777 46 6 0 2.467603 0.694235 -0.369595 47 6 0 3.535125 -1.048534 0.826739 48 6 0 2.729636 -1.997198 -0.091568 49 6 0 1.265574 -1.527257 -0.204806 50 6 0 1.161931 -0.060018 -0.678464 51 1 0 3.214969 0.470084 -1.188167 52 1 0 2.755684 -3.026657 0.363589 53 1 0 0.716289 -2.192787 -0.931844 54 1 0 0.976802 -0.034993 -1.786797 55 1 0 3.569415 -1.401142 1.893684 56 8 0 2.992485 0.259387 0.888424 57 8 0 4.812494 -0.851109 0.244959 58 8 0 3.259437 -2.020411 -1.400371 59 1 0 4.122579 -2.459672 -1.345078 60 8 0 0.615016 -1.726823 1.033410 61 1 0 0.844926 -0.983105 1.609045 62 6 0 2.296014 2.190215 -0.280442 63 8 0 3.327697 2.801210 0.368313 64 8 0 1.395291 2.884320 -0.755690 65 6 0 3.225134 4.217648 0.551529 66 1 0 3.237758 4.726526 -0.441936 67 1 0 2.283888 4.462960 1.099590 68 1 0 4.130714 4.467507 1.157823 69 6 0 7.096766 -1.497201 0.413133 70 6 0 7.141593 0.538506 -0.865559 71 6 0 6.582214 1.431772 0.262770 72 6 0 6.301601 0.609724 1.530860 73 6 0 5.919474 -0.833424 1.149151 74 1 0 7.824094 -1.918342 1.168098 75 1 0 5.629948 1.918679 -0.092746 76 1 0 7.226161 0.585203 2.178082 77 1 0 5.681981 -1.417929 2.079644 78 1 0 6.337229 0.201837 -1.575937 79 8 0 7.867416 -0.585609 -0.353615 80 8 0 8.126220 1.185801 -1.615633 81 1 0 8.875756 1.368187 -1.026457 82 8 0 7.546834 2.411907 0.606398 83 1 0 7.536771 3.070828 -0.100365 84 8 0 5.314328 1.194717 2.342046 85 1 0 4.540810 1.392319 1.789391 86 6 0 6.620056 -2.628768 -0.479564 87 8 0 7.121611 -2.748059 -1.734971 88 8 0 5.792665 -3.490552 -0.175363 89 1 0 7.772531 -2.045683 -1.906581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1321852 0.0234539 0.0219752 Leave Link 202 at Sat Mar 29 14:00:22 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 7824.7768607563 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 Sat Mar 29 14:00:22 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= 9.48D-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= 719 726 726 726 726 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 14:00:25 2014, MaxMem= 1048576000 cpu: 20.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 14:00:25 2014, MaxMem= 1048576000 cpu: 1.1 (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= -2856.79764430286 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Sat Mar 29 14:00:29 2014, MaxMem= 1048576000 cpu: 29.6 (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= 660000000 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= -2855.87824155626 DIIS: error= 1.83D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2855.87824155626 IErMin= 1 ErrMin= 1.83D-02 ErrMax= 1.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D+00 BMatP= 1.37D+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= 0.175 Goal= None Shift= 0.000 GapD= 0.175 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.06D-03 MaxDP=2.26D-01 OVMax= 2.46D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.53D-03 CP: 9.95D-01 E= -2856.10694498750 Delta-E= -0.228703431249 Rises=F Damp=T DIIS: error= 1.20D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.10694498750 IErMin= 2 ErrMin= 1.20D-02 ErrMax= 1.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-01 BMatP= 1.37D+00 IDIUse=3 WtCom= 8.80D-01 WtEn= 1.20D-01 Coeff-Com: 0.235D+00 0.765D+00 Coeff-En: 0.385D+00 0.615D+00 Coeff: 0.253D+00 0.747D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=9.58D-04 MaxDP=7.87D-02 DE=-2.29D-01 OVMax= 2.02D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 8.14D-04 CP: 9.89D-01 6.72D-01 E= -2856.77190494153 Delta-E= -0.664959954023 Rises=F Damp=F DIIS: error= 1.23D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.77190494153 IErMin= 2 ErrMin= 1.20D-02 ErrMax= 1.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-01 BMatP= 2.36D-01 IDIUse=3 WtCom= 8.77D-01 WtEn= 1.23D-01 Coeff-Com: 0.815D-01 0.452D+00 0.466D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.715D-01 0.397D+00 0.532D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.45D-04 MaxDP=7.69D-02 DE=-6.65D-01 OVMax= 8.29D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.54D-04 CP: 9.92D-01 7.86D-01 3.75D-01 E= -2856.87194152339 Delta-E= -0.100036581862 Rises=F Damp=F DIIS: error= 6.73D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.87194152339 IErMin= 4 ErrMin= 6.73D-03 ErrMax= 6.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-02 BMatP= 1.67D-01 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.73D-02 Coeff-Com: 0.143D-01 0.118D+00 0.360D+00 0.507D+00 Coeff-En: 0.000D+00 0.000D+00 0.265D+00 0.735D+00 Coeff: 0.133D-01 0.110D+00 0.354D+00 0.523D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.62D-04 MaxDP=3.49D-02 DE=-1.00D-01 OVMax= 3.43D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.22D-04 CP: 9.92D-01 7.45D-01 5.43D-01 4.98D-01 E= -2856.90978432592 Delta-E= -0.037842802529 Rises=F Damp=F DIIS: error= 1.25D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.90978432592 IErMin= 5 ErrMin= 1.25D-03 ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-03 BMatP= 5.28D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02 Coeff-Com: 0.245D-02 0.190D-01 0.147D+00 0.300D+00 0.531D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.242D-02 0.188D-01 0.145D+00 0.296D+00 0.537D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=7.53D-05 MaxDP=8.32D-03 DE=-3.78D-02 OVMax= 9.52D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 3.48D-05 CP: 9.92D-01 7.48D-01 5.53D-01 5.76D-01 5.09D-01 E= -2856.91218862151 Delta-E= -0.002404295590 Rises=F Damp=F DIIS: error= 4.52D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.91218862151 IErMin= 6 ErrMin= 4.52D-04 ErrMax= 4.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-04 BMatP= 3.10D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.52D-03 Coeff-Com: 0.282D-03-0.256D-04 0.486D-01 0.116D+00 0.297D+00 0.539D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.281D-03-0.255D-04 0.484D-01 0.115D+00 0.295D+00 0.541D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.09D-05 MaxDP=2.58D-03 DE=-2.40D-03 OVMax= 3.09D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.30D-05 CP: 9.92D-01 7.47D-01 5.53D-01 5.80D-01 5.68D-01 CP: 5.79D-01 E= -2856.91233828709 Delta-E= -0.000149665580 Rises=F Damp=F DIIS: error= 2.13D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.91233828709 IErMin= 7 ErrMin= 2.13D-04 ErrMax= 2.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-05 BMatP= 2.36D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.13D-03 Coeff-Com: -0.147D-04-0.199D-02 0.180D-01 0.466D-01 0.148D+00 0.364D+00 Coeff-Com: 0.426D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.139D+00 Coeff-En: 0.861D+00 Coeff: -0.147D-04-0.199D-02 0.180D-01 0.465D-01 0.147D+00 0.364D+00 Coeff: 0.427D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=8.26D-06 MaxDP=1.12D-03 DE=-1.50D-04 OVMax= 1.22D-03 Cycle 8 Pass 0 IDiag 1: RMSU= 4.18D-06 CP: 9.92D-01 7.47D-01 5.52D-01 5.80D-01 5.73D-01 CP: 6.25D-01 4.69D-01 E= -2856.91237662877 Delta-E= -0.000038341683 Rises=F Damp=F DIIS: error= 5.45D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.91237662877 IErMin= 8 ErrMin= 5.45D-05 ErrMax= 5.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-06 BMatP= 4.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-04-0.117D-02 0.514D-02 0.134D-01 0.535D-01 0.148D+00 Coeff-Com: 0.247D+00 0.535D+00 Coeff: 0.228D-04-0.117D-02 0.514D-02 0.134D-01 0.535D-01 0.148D+00 Coeff: 0.247D+00 0.535D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=3.19D-04 DE=-3.83D-05 OVMax= 2.72D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -2856.91221310668 Delta-E= 0.000163522094 Rises=F Damp=F DIIS: error= 7.37D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.91221310668 IErMin= 1 ErrMin= 7.37D-05 ErrMax= 7.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-06 BMatP= 7.89D-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=2.26D-06 MaxDP=3.19D-04 DE= 1.64D-04 OVMax= 2.68D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.52D-05 CP: 1.00D+00 E= -2856.91221942160 Delta-E= -0.000006314927 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.91221942160 IErMin= 2 ErrMin= 2.29D-05 ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-07 BMatP= 7.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D+00 0.860D+00 Coeff: 0.140D+00 0.860D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=2.02D-04 DE=-6.31D-06 OVMax= 4.53D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.37D-06 CP: 1.00D+00 1.01D+00 E= -2856.91221823915 Delta-E= 0.000001182452 Rises=F Damp=F DIIS: error= 4.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.91221942160 IErMin= 2 ErrMin= 2.29D-05 ErrMax= 4.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-06 BMatP= 9.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-02 0.622D+00 0.381D+00 Coeff: -0.327D-02 0.622D+00 0.381D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=1.60D-04 DE= 1.18D-06 OVMax= 3.25D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.95D-07 CP: 1.00D+00 1.01D+00 3.79D-01 E= -2856.91222010482 Delta-E= -0.000001865668 Rises=F Damp=F DIIS: error= 4.48D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.91222010482 IErMin= 4 ErrMin= 4.48D-06 ErrMax= 4.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-08 BMatP= 9.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-02 0.379D+00 0.243D+00 0.383D+00 Coeff: -0.514D-02 0.379D+00 0.243D+00 0.383D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=2.58D-05 DE=-1.87D-06 OVMax= 3.55D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.01D+00 3.93D-01 5.25D-01 E= -2856.91222013956 Delta-E= -0.000000034743 Rises=F Damp=F DIIS: error= 7.99D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.91222013956 IErMin= 5 ErrMin= 7.99D-07 ErrMax= 7.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-10 BMatP= 4.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-02 0.142D+00 0.923D-01 0.186D+00 0.582D+00 Coeff: -0.219D-02 0.142D+00 0.923D-01 0.186D+00 0.582D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.37D-08 MaxDP=3.88D-06 DE=-3.47D-08 OVMax= 4.17D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.86D-08 CP: 1.00D+00 1.01D+00 3.93D-01 5.35D-01 8.33D-01 E= -2856.91222014036 Delta-E= -0.000000000797 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.91222014036 IErMin= 6 ErrMin= 2.14D-07 ErrMax= 2.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 8.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-03 0.254D-01 0.166D-01 0.470D-01 0.304D+00 0.607D+00 Coeff: -0.486D-03 0.254D-01 0.166D-01 0.470D-01 0.304D+00 0.607D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=1.67D-06 DE=-7.97D-10 OVMax= 4.18D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 1.01D+00 3.93D-01 5.46D-01 8.76D-01 CP: 7.55D-01 E= -2856.91222014019 Delta-E= 0.000000000167 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.91222014036 IErMin= 7 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-11 BMatP= 1.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-04-0.215D-02-0.135D-02 0.591D-02 0.119D+00 0.384D+00 Coeff-Com: 0.495D+00 Coeff: -0.277D-04-0.215D-02-0.135D-02 0.591D-02 0.119D+00 0.384D+00 Coeff: 0.495D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=6.71D-09 MaxDP=9.42D-07 DE= 1.67D-10 OVMax= 2.04D-06 SCF Done: E(RB3LYP) = -2856.91222014 A.U. after 15 cycles NFock= 15 Conv=0.67D-08 -V/T= 2.0089 KE= 2.831763575765D+03 PE=-2.234192805044D+04 EE= 8.828475393778D+03 Leave Link 502 at Sat Mar 29 14:04:08 2014, MaxMem= 1048576000 cpu: 1749.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22896 -19.21289 -19.20147 -19.20133 -19.19856 Alpha occ. eigenvalues -- -19.19712 -19.19444 -19.18283 -19.17792 -19.17764 Alpha occ. eigenvalues -- -19.17648 -19.17570 -19.17302 -19.17224 -19.16625 Alpha occ. eigenvalues -- -19.16038 -19.15652 -19.15529 -19.15322 -19.15249 Alpha occ. eigenvalues -- -19.15153 -19.14896 -19.14144 -19.12335 -10.35748 Alpha occ. eigenvalues -- -10.34373 -10.33160 -10.31989 -10.31656 -10.31576 Alpha occ. eigenvalues -- -10.30536 -10.29993 -10.29273 -10.28686 -10.28063 Alpha occ. eigenvalues -- -10.27453 -10.27232 -10.26891 -10.26493 -10.26410 Alpha occ. eigenvalues -- -10.26361 -10.25943 -10.25918 -10.25744 -10.25417 Alpha occ. eigenvalues -- -10.25252 -10.25226 -10.24714 -10.24521 -10.23034 Alpha occ. eigenvalues -- -10.20867 -1.13773 -1.12636 -1.11544 -1.11451 Alpha occ. eigenvalues -- -1.11023 -1.10478 -1.09442 -1.08669 -1.05704 Alpha occ. eigenvalues -- -1.05531 -1.04919 -1.04539 -1.04224 -1.03999 Alpha occ. eigenvalues -- -1.03770 -1.03172 -1.03030 -1.02763 -1.02654 Alpha occ. eigenvalues -- -1.02246 -1.01914 -1.01598 -1.01197 -0.99588 Alpha occ. eigenvalues -- -0.82829 -0.81296 -0.80944 -0.80413 -0.78921 Alpha occ. eigenvalues -- -0.78749 -0.77622 -0.76414 -0.74704 -0.72730 Alpha occ. eigenvalues -- -0.70799 -0.70110 -0.69351 -0.68246 -0.68057 Alpha occ. eigenvalues -- -0.67189 -0.66606 -0.65157 -0.64389 -0.63078 Alpha occ. eigenvalues -- -0.61276 -0.60930 -0.60088 -0.59318 -0.58515 Alpha occ. eigenvalues -- -0.57774 -0.57399 -0.57161 -0.56682 -0.56261 Alpha occ. eigenvalues -- -0.55863 -0.55300 -0.54609 -0.54053 -0.53977 Alpha occ. eigenvalues -- -0.53439 -0.52959 -0.52532 -0.52251 -0.51870 Alpha occ. eigenvalues -- -0.51179 -0.51124 -0.50761 -0.50527 -0.50503 Alpha occ. eigenvalues -- -0.50043 -0.49823 -0.49500 -0.48823 -0.48523 Alpha occ. eigenvalues -- -0.48084 -0.47936 -0.47586 -0.47123 -0.46815 Alpha occ. eigenvalues -- -0.46262 -0.46056 -0.45661 -0.45533 -0.45347 Alpha occ. eigenvalues -- -0.44925 -0.44464 -0.44300 -0.43672 -0.43553 Alpha occ. eigenvalues -- -0.43333 -0.42961 -0.42330 -0.41794 -0.41640 Alpha occ. eigenvalues -- -0.41319 -0.40997 -0.40560 -0.40363 -0.40244 Alpha occ. eigenvalues -- -0.40039 -0.39695 -0.39240 -0.39027 -0.38706 Alpha occ. eigenvalues -- -0.38536 -0.38059 -0.37837 -0.37624 -0.37305 Alpha occ. eigenvalues -- -0.36995 -0.36515 -0.36190 -0.36152 -0.35718 Alpha occ. eigenvalues -- -0.35394 -0.34981 -0.34926 -0.34569 -0.33806 Alpha occ. eigenvalues -- -0.33585 -0.33519 -0.33221 -0.32655 -0.32333 Alpha occ. eigenvalues -- -0.32192 -0.31945 -0.31338 -0.31160 -0.30863 Alpha occ. eigenvalues -- -0.30405 -0.29746 -0.29680 -0.28881 -0.28610 Alpha occ. eigenvalues -- -0.28576 -0.28279 -0.27981 -0.27792 -0.27712 Alpha occ. eigenvalues -- -0.27440 -0.27127 -0.26592 -0.26203 -0.25620 Alpha occ. eigenvalues -- -0.24923 Alpha virt. eigenvalues -- -0.05125 -0.04252 -0.02781 -0.01556 0.03240 Alpha virt. eigenvalues -- 0.03806 0.04596 0.04948 0.05832 0.06386 Alpha virt. eigenvalues -- 0.06729 0.06861 0.07301 0.07569 0.07914 Alpha virt. eigenvalues -- 0.08377 0.08584 0.09279 0.09783 0.10037 Alpha virt. eigenvalues -- 0.10437 0.10605 0.10762 0.10970 0.11295 Alpha virt. eigenvalues -- 0.11466 0.11666 0.11977 0.12246 0.12567 Alpha virt. eigenvalues -- 0.12687 0.13106 0.13304 0.13460 0.13801 Alpha virt. eigenvalues -- 0.13988 0.14248 0.14471 0.14656 0.14847 Alpha virt. eigenvalues -- 0.15012 0.15368 0.15583 0.15889 0.16085 Alpha virt. eigenvalues -- 0.16384 0.16764 0.17115 0.17366 0.17603 Alpha virt. eigenvalues -- 0.18086 0.18544 0.18974 0.19343 0.19411 Alpha virt. eigenvalues -- 0.19690 0.20034 0.20310 0.20629 0.20976 Alpha virt. eigenvalues -- 0.21080 0.21230 0.21703 0.22183 0.22488 Alpha virt. eigenvalues -- 0.23026 0.23752 0.23840 0.24060 0.24460 Alpha virt. eigenvalues -- 0.24793 0.25384 0.25850 0.26415 0.26747 Alpha virt. eigenvalues -- 0.27531 0.28020 0.28526 0.29205 0.29539 Alpha virt. eigenvalues -- 0.29897 0.30524 0.31140 0.31397 0.32048 Alpha virt. eigenvalues -- 0.32469 0.33554 0.34855 0.34943 0.35420 Alpha virt. eigenvalues -- 0.36361 0.36840 0.38159 0.38525 0.39611 Alpha virt. eigenvalues -- 0.42468 0.43285 0.47644 0.47811 0.48929 Alpha virt. eigenvalues -- 0.49399 0.50377 0.50501 0.50774 0.50843 Alpha virt. eigenvalues -- 0.51175 0.51457 0.51604 0.52412 0.53274 Alpha virt. eigenvalues -- 0.53358 0.53985 0.54117 0.54317 0.54718 Alpha virt. eigenvalues -- 0.54803 0.55149 0.55626 0.55855 0.55991 Alpha virt. eigenvalues -- 0.56438 0.56996 0.57150 0.57474 0.57886 Alpha virt. eigenvalues -- 0.58106 0.58188 0.58266 0.58617 0.59141 Alpha virt. eigenvalues -- 0.59493 0.59598 0.59688 0.59845 0.60392 Alpha virt. eigenvalues -- 0.61176 0.61352 0.62005 0.62176 0.62593 Alpha virt. eigenvalues -- 0.63135 0.63588 0.64346 0.64792 0.65339 Alpha virt. eigenvalues -- 0.65489 0.65919 0.66190 0.66614 0.66804 Alpha virt. eigenvalues -- 0.67777 0.67919 0.68137 0.68371 0.68807 Alpha virt. eigenvalues -- 0.69512 0.70060 0.70650 0.71059 0.71569 Alpha virt. eigenvalues -- 0.71836 0.72195 0.72968 0.73276 0.73538 Alpha virt. eigenvalues -- 0.73823 0.74287 0.74680 0.75667 0.75959 Alpha virt. eigenvalues -- 0.76669 0.77098 0.77213 0.77488 0.77719 Alpha virt. eigenvalues -- 0.78049 0.78332 0.78704 0.78944 0.79555 Alpha virt. eigenvalues -- 0.79792 0.80371 0.80561 0.80846 0.80921 Alpha virt. eigenvalues -- 0.81301 0.81438 0.81557 0.81920 0.82232 Alpha virt. eigenvalues -- 0.82852 0.83353 0.83774 0.83863 0.84539 Alpha virt. eigenvalues -- 0.84778 0.85215 0.85364 0.85689 0.85849 Alpha virt. eigenvalues -- 0.85958 0.86085 0.87000 0.87418 0.87539 Alpha virt. eigenvalues -- 0.88039 0.88179 0.89130 0.89396 0.89461 Alpha virt. eigenvalues -- 0.89816 0.89862 0.90047 0.90420 0.90512 Alpha virt. eigenvalues -- 0.90952 0.91932 0.92485 0.92725 0.93400 Alpha virt. eigenvalues -- 0.94162 0.94849 0.95047 0.95327 0.95865 Alpha virt. eigenvalues -- 0.96228 0.96929 0.97170 0.97698 0.98000 Alpha virt. eigenvalues -- 0.98541 0.98760 0.99214 0.99769 1.00116 Alpha virt. eigenvalues -- 1.00603 1.01090 1.01658 1.01987 1.02669 Alpha virt. eigenvalues -- 1.02849 1.03324 1.03812 1.04432 1.04652 Alpha virt. eigenvalues -- 1.05474 1.05813 1.05950 1.06843 1.07558 Alpha virt. eigenvalues -- 1.07854 1.08141 1.08784 1.09394 1.09684 Alpha virt. eigenvalues -- 1.09932 1.10530 1.10667 1.11212 1.11595 Alpha virt. eigenvalues -- 1.12338 1.12979 1.13297 1.13960 1.14979 Alpha virt. eigenvalues -- 1.15380 1.15770 1.16176 1.16311 1.17356 Alpha virt. eigenvalues -- 1.17754 1.18089 1.18584 1.19490 1.19754 Alpha virt. eigenvalues -- 1.20219 1.20798 1.21736 1.21812 1.22216 Alpha virt. eigenvalues -- 1.23072 1.23915 1.24972 1.25402 1.25815 Alpha virt. eigenvalues -- 1.26186 1.27025 1.28035 1.28341 1.29138 Alpha virt. eigenvalues -- 1.29402 1.30658 1.31643 1.32385 1.32641 Alpha virt. eigenvalues -- 1.33337 1.34116 1.34852 1.36153 1.36343 Alpha virt. eigenvalues -- 1.36508 1.37500 1.38402 1.38992 1.39574 Alpha virt. eigenvalues -- 1.40218 1.40871 1.41172 1.41432 1.41804 Alpha virt. eigenvalues -- 1.42635 1.43086 1.44043 1.44565 1.45899 Alpha virt. eigenvalues -- 1.46728 1.47029 1.47202 1.48008 1.48854 Alpha virt. eigenvalues -- 1.49136 1.49878 1.50582 1.50786 1.51159 Alpha virt. eigenvalues -- 1.51891 1.52020 1.52597 1.52981 1.53402 Alpha virt. eigenvalues -- 1.53750 1.54629 1.55373 1.55873 1.56956 Alpha virt. eigenvalues -- 1.57255 1.58242 1.59570 1.59666 1.60412 Alpha virt. eigenvalues -- 1.60760 1.61360 1.61963 1.62601 1.62797 Alpha virt. eigenvalues -- 1.63858 1.64254 1.64869 1.65769 1.66455 Alpha virt. eigenvalues -- 1.67150 1.67747 1.68053 1.68475 1.68765 Alpha virt. eigenvalues -- 1.69149 1.69565 1.69878 1.70346 1.70736 Alpha virt. eigenvalues -- 1.71316 1.71564 1.72043 1.72227 1.72329 Alpha virt. eigenvalues -- 1.72869 1.73149 1.73449 1.74069 1.75178 Alpha virt. eigenvalues -- 1.75582 1.76255 1.76551 1.76810 1.77103 Alpha virt. eigenvalues -- 1.77443 1.77775 1.78287 1.78486 1.78514 Alpha virt. eigenvalues -- 1.78587 1.79517 1.79992 1.80282 1.80809 Alpha virt. eigenvalues -- 1.81120 1.81682 1.81962 1.82548 1.82722 Alpha virt. eigenvalues -- 1.83373 1.83829 1.84096 1.84976 1.85238 Alpha virt. eigenvalues -- 1.85888 1.86200 1.86348 1.86674 1.87395 Alpha virt. eigenvalues -- 1.88002 1.88610 1.89140 1.89578 1.90305 Alpha virt. eigenvalues -- 1.90535 1.91114 1.91241 1.91544 1.92174 Alpha virt. eigenvalues -- 1.93108 1.93384 1.93520 1.94338 1.94802 Alpha virt. eigenvalues -- 1.95208 1.95416 1.95995 1.96535 1.96787 Alpha virt. eigenvalues -- 1.97431 1.97564 1.98069 1.98247 1.99220 Alpha virt. eigenvalues -- 2.00186 2.00351 2.00989 2.01508 2.01763 Alpha virt. eigenvalues -- 2.01879 2.02392 2.03080 2.03582 2.04339 Alpha virt. eigenvalues -- 2.04708 2.05428 2.05545 2.05904 2.06104 Alpha virt. eigenvalues -- 2.07070 2.07433 2.07963 2.08437 2.08715 Alpha virt. eigenvalues -- 2.08800 2.09076 2.09413 2.10193 2.10384 Alpha virt. eigenvalues -- 2.11187 2.11740 2.12114 2.12460 2.12823 Alpha virt. eigenvalues -- 2.13147 2.13604 2.14318 2.14972 2.15189 Alpha virt. eigenvalues -- 2.15367 2.16569 2.17648 2.18012 2.18436 Alpha virt. eigenvalues -- 2.19894 2.20346 2.20927 2.21755 2.21788 Alpha virt. eigenvalues -- 2.22472 2.22673 2.22973 2.24265 2.25337 Alpha virt. eigenvalues -- 2.25389 2.25795 2.26313 2.26757 2.27443 Alpha virt. eigenvalues -- 2.27853 2.28614 2.29017 2.29443 2.30250 Alpha virt. eigenvalues -- 2.30498 2.31481 2.31853 2.32659 2.33014 Alpha virt. eigenvalues -- 2.33885 2.35150 2.35497 2.35861 2.36886 Alpha virt. eigenvalues -- 2.38486 2.38778 2.39636 2.39865 2.41016 Alpha virt. eigenvalues -- 2.42607 2.42973 2.43647 2.43931 2.45088 Alpha virt. eigenvalues -- 2.45392 2.46797 2.46975 2.47969 2.48372 Alpha virt. eigenvalues -- 2.48930 2.49348 2.50172 2.50645 2.51582 Alpha virt. eigenvalues -- 2.51840 2.52814 2.53244 2.53745 2.54066 Alpha virt. eigenvalues -- 2.55017 2.55580 2.56068 2.56982 2.57553 Alpha virt. eigenvalues -- 2.58651 2.59052 2.59143 2.59321 2.60651 Alpha virt. eigenvalues -- 2.61564 2.61763 2.62281 2.63112 2.63475 Alpha virt. eigenvalues -- 2.63837 2.64759 2.65796 2.65975 2.67296 Alpha virt. eigenvalues -- 2.68634 2.70264 2.70463 2.70942 2.72025 Alpha virt. eigenvalues -- 2.72664 2.73363 2.73705 2.74044 2.75433 Alpha virt. eigenvalues -- 2.76168 2.77328 2.78565 2.80078 2.80301 Alpha virt. eigenvalues -- 2.81710 2.82037 2.82800 2.84906 2.84957 Alpha virt. eigenvalues -- 2.86100 2.88181 2.88514 2.89291 2.89532 Alpha virt. eigenvalues -- 2.89793 2.90902 2.92235 2.92736 2.93264 Alpha virt. eigenvalues -- 2.93371 2.94342 2.96302 2.96998 2.97598 Alpha virt. eigenvalues -- 2.97938 2.98616 2.98954 2.99862 3.01067 Alpha virt. eigenvalues -- 3.01689 3.02068 3.05346 3.05898 3.07032 Alpha virt. eigenvalues -- 3.08589 3.09579 3.10857 3.12426 3.13641 Alpha virt. eigenvalues -- 3.14970 3.18043 3.20333 3.24903 3.72078 Alpha virt. eigenvalues -- 3.74521 3.80196 3.82685 3.87419 3.88084 Alpha virt. eigenvalues -- 3.88862 3.94146 3.94410 3.95006 3.95492 Alpha virt. eigenvalues -- 3.99190 4.03028 4.03697 4.04593 4.08548 Alpha virt. eigenvalues -- 4.11091 4.12963 4.15922 4.20067 4.22220 Alpha virt. eigenvalues -- 4.23014 4.23402 4.23786 4.25032 4.27051 Alpha virt. eigenvalues -- 4.30343 4.30523 4.33437 4.34923 4.37725 Alpha virt. eigenvalues -- 4.38240 4.40093 4.41208 4.42291 4.44208 Alpha virt. eigenvalues -- 4.47863 4.50992 4.52557 4.53331 4.56048 Alpha virt. eigenvalues -- 4.57309 4.64857 4.68749 4.70160 4.71733 Alpha virt. eigenvalues -- 4.73930 4.75532 4.79223 4.80777 4.89905 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.301085 2 C 0.307491 3 C 0.083079 4 C 0.079403 5 C -0.199792 6 H 0.176484 7 H 0.147194 8 H 0.176092 9 H 0.202918 10 O -0.547395 11 O -0.510175 12 O -0.614397 13 H 0.395339 14 O -0.617548 15 H 0.394210 16 C 0.542854 17 O -0.425060 18 O -0.460061 19 C -0.243023 20 H 0.142419 21 H 0.205332 22 H 0.156828 23 C 0.027868 24 C 0.291792 25 C 0.116168 26 C 0.113840 27 C 0.076671 28 H 0.212039 29 H 0.138998 30 H 0.157193 31 H 0.163127 32 H 0.159102 33 O -0.490531 34 O -0.508576 35 O -0.641016 36 H 0.412413 37 O -0.613293 38 H 0.398954 39 C 0.632082 40 O -0.443660 41 O -0.496591 42 C -0.210254 43 H 0.170473 44 H 0.172969 45 H 0.167044 46 C 0.007797 47 C 0.342242 48 C 0.057900 49 C 0.095893 50 C 0.123114 51 H 0.201724 52 H 0.158559 53 H 0.177894 54 H 0.172960 55 H 0.166612 56 O -0.516359 57 O -0.517642 58 O -0.647919 59 H 0.435530 60 O -0.620813 61 H 0.409387 62 C 0.653587 63 O -0.448969 64 O -0.497721 65 C -0.222037 66 H 0.174372 67 H 0.183779 68 H 0.180098 69 C 0.014171 70 C 0.318702 71 C 0.071421 72 C 0.143356 73 C 0.063501 74 H 0.193608 75 H 0.143974 76 H 0.159006 77 H 0.165538 78 H 0.154216 79 O -0.522882 80 O -0.621438 81 H 0.404584 82 O -0.628502 83 H 0.401060 84 O -0.655712 85 H 0.435052 86 C 0.610264 87 O -0.562492 88 O -0.487939 89 H 0.430440 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.301085 2 C 0.510408 3 C 0.259563 4 C 0.226597 5 C -0.023700 10 O -0.547395 11 O -0.510175 12 O -0.219058 14 O -0.223338 16 C 0.542854 17 O -0.425060 18 O -0.460061 19 C 0.261555 23 C 0.239907 24 C 0.450894 25 C 0.255166 26 C 0.271033 27 C 0.239799 33 O -0.490531 34 O -0.508576 35 O -0.228603 37 O -0.214339 39 C 0.632082 40 O -0.443660 41 O -0.496591 42 C 0.300232 46 C 0.209521 47 C 0.508854 48 C 0.216459 49 C 0.273787 50 C 0.296074 56 O -0.516359 57 O -0.517642 58 O -0.212389 60 O -0.211426 62 C 0.653587 63 O -0.448969 64 O -0.497721 65 C 0.316211 69 C 0.207779 70 C 0.472918 71 C 0.215396 72 C 0.302361 73 C 0.229039 79 O -0.522882 80 O -0.216854 82 O -0.227442 84 O -0.220660 86 C 0.610264 87 O -0.132052 88 O -0.487939 Electronic spatial extent (au): = 46240.2546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.3210 Y= 0.3414 Z= -3.2758 Tot= 8.9491 Quadrupole moment (field-independent basis, Debye-Ang): XX= -295.8855 YY= -288.0556 ZZ= -309.5417 XY= 29.7393 XZ= 29.4158 YZ= -9.9083 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9421 YY= 9.7720 ZZ= -11.7141 XY= 29.7393 XZ= 29.4158 YZ= -9.9083 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 633.4626 YYY= 125.6189 ZZZ= 9.7459 XYY= 34.5390 XXY= -46.2542 XXZ= -285.3394 XZZ= 91.4977 YZZ= -61.8608 YYZ= -2.4745 XYZ= -33.5345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47403.5619 YYYY= -5535.0977 ZZZZ= -3812.0685 XXXY= 1391.1778 XXXZ= 3190.1911 YYYX= 848.9869 YYYZ= -563.3303 ZZZX= 269.0214 ZZZY= -654.0699 XXYY= -8949.5122 XXZZ= -9674.4620 YYZZ= -1584.3809 XXYZ= -756.6939 YYXZ= 95.3731 ZZXY= 150.7093 N-N= 7.824776860756D+03 E-N=-2.234192811075D+04 KE= 2.831763575765D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Mar 29 14:04:09 2014, MaxMem= 1048576000 cpu: 3.7 (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 Sat Mar 29 14:04:09 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 Sat Mar 29 14:04:09 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 Sat Mar 29 14:05:07 2014, MaxMem= 1048576000 cpu: 457.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.27371809D+00 1.34331717D-01-1.28878044D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003010672 0.000769148 -0.002027458 2 6 0.018475795 0.002666003 0.000208001 3 6 0.001128264 -0.004786179 -0.012435267 4 6 -0.001661966 0.008400160 -0.016905935 5 6 -0.009215600 0.001207161 0.007386624 6 1 -0.009434761 0.004111030 0.018434811 7 1 0.011167136 -0.009163326 0.008877020 8 1 0.011254296 0.001452582 0.004214045 9 1 0.000329499 0.019333347 0.000223671 10 8 -0.026720367 -0.000725426 -0.010620604 11 8 -0.001564398 -0.018035558 -0.009928153 12 8 0.003218055 0.003980441 0.001295211 13 1 -0.000424607 0.003589366 0.003150546 14 8 0.000998790 -0.006405344 -0.002169746 15 1 -0.004690077 -0.004229660 -0.000207799 16 6 -0.044420921 0.010194686 0.046855341 17 8 0.004426683 0.002186641 -0.023876350 18 8 0.020048510 -0.006426522 -0.026440188 19 6 0.018886652 -0.004530662 0.012042936 20 1 0.002617182 0.008476391 0.012253744 21 1 -0.007756230 -0.017051342 0.007930734 22 1 0.000473483 0.002915047 -0.017233015 23 6 0.010035895 -0.003381595 0.011122693 24 6 0.009362785 -0.008857462 -0.009305363 25 6 -0.004049917 0.008587740 -0.003569487 26 6 0.002648955 -0.008838334 0.005866974 27 6 0.002839432 -0.008782392 0.011058875 28 1 -0.014171903 0.004720514 -0.011599366 29 1 0.007547689 -0.011763527 0.008095077 30 1 -0.009171938 0.006467752 -0.016070753 31 1 0.009293756 0.011257154 -0.011106548 32 1 -0.005743059 -0.010989609 0.016809005 33 8 -0.012809083 0.006491891 -0.007709510 34 8 0.005499189 0.015536174 -0.003806425 35 8 0.000750794 0.001206407 0.000074334 36 1 0.003620016 0.002250681 -0.001393642 37 8 0.001803026 0.005766421 0.007084515 38 1 -0.002072654 -0.001540648 -0.002574297 39 6 -0.017251534 -0.039578067 -0.020229964 40 8 0.001504978 0.018475169 0.013084857 41 8 0.019035442 0.020731748 0.007671336 42 6 0.000771032 -0.007153232 -0.005851192 43 1 0.002406474 0.009583845 -0.011282624 44 1 0.011513198 -0.006054137 0.007572390 45 1 -0.016021140 0.000209658 0.007946804 46 6 0.009358022 -0.007252328 -0.009995303 47 6 0.008198136 0.012830308 0.002573326 48 6 -0.002064435 -0.018222293 0.000437821 49 6 -0.004410823 -0.023391545 -0.011404842 50 6 -0.006431757 0.008115156 -0.016380869 51 1 -0.011590683 0.004541097 0.013163765 52 1 -0.002424954 0.015720528 -0.006036853 53 1 0.012738617 0.012426973 0.012060201 54 1 0.001562982 0.000464433 0.018207061 55 1 0.003597827 0.005087051 -0.019065507 56 8 -0.018966644 0.001750756 0.007565293 57 8 0.004378227 -0.015097370 0.015744917 58 8 -0.003499516 0.000066910 -0.003317268 59 1 0.002158329 -0.001514906 -0.000017796 60 8 0.000780526 -0.005174452 0.007159523 61 1 -0.002165063 0.003427295 0.001822371 62 6 -0.008561553 0.046415671 -0.004192581 63 8 -0.004633059 -0.021881452 -0.001998204 64 8 0.014625906 -0.024365821 0.005177422 65 6 0.003237898 0.011636252 0.002894877 66 1 -0.000679238 -0.004260758 0.014458203 67 1 0.013493008 -0.001147769 -0.007584895 68 1 -0.015480694 -0.000134326 -0.009544659 69 6 0.018247322 -0.008238752 0.013194241 70 6 0.011961255 -0.001755482 -0.021820672 71 6 -0.005887704 0.004026759 -0.001649349 72 6 0.003696304 -0.001755384 0.012535143 73 6 0.004847306 -0.009274804 0.011073339 74 1 -0.014527962 0.004168289 -0.011720471 75 1 0.014575555 -0.009232982 0.005611059 76 1 -0.012776508 -0.000394783 -0.015535179 77 1 0.002910846 0.009009344 -0.015382342 78 1 0.012560081 0.005541890 0.010381792 79 8 -0.006348346 -0.004045610 0.006903974 80 8 -0.012618963 0.007157662 -0.014668824 81 1 -0.002769105 0.000436797 0.005738649 82 8 -0.000204933 0.002581881 0.005155875 83 1 0.001828499 0.002609742 -0.002654073 84 8 0.000648907 0.003289242 0.005687023 85 1 -0.004252497 -0.001525690 -0.001295463 86 6 -0.026341302 -0.051026246 -0.019113672 87 8 0.004790299 0.012934010 0.009732772 88 8 0.015503446 0.027563104 0.010583676 89 1 0.003448920 0.005617469 0.002600641 ------------------------------------------------------------------- Cartesian Forces: Max 0.051026246 RMS 0.011849763 Leave Link 716 at Sat Mar 29 14:05:07 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.047057302 RMS 0.007444067 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 = .74441D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00312 0.00324 0.00457 0.00467 0.00486 Eigenvalues --- 0.00522 0.00527 0.00593 0.00648 0.00654 Eigenvalues --- 0.00888 0.00971 0.00985 0.00997 0.01014 Eigenvalues --- 0.01254 0.01270 0.01279 0.01288 0.01288 Eigenvalues --- 0.01302 0.01331 0.01347 0.01369 0.01417 Eigenvalues --- 0.01427 0.01428 0.01461 0.01461 0.01521 Eigenvalues --- 0.01524 0.01531 0.01570 0.01572 0.01592 Eigenvalues --- 0.01592 0.01621 0.01734 0.01829 0.02177 Eigenvalues --- 0.02190 0.02211 0.02259 0.02302 0.02873 Eigenvalues --- 0.03039 0.03081 0.03265 0.03453 0.03570 Eigenvalues --- 0.04144 0.04277 0.04455 0.04494 0.04530 Eigenvalues --- 0.04541 0.04670 0.04700 0.04756 0.04798 Eigenvalues --- 0.04806 0.04843 0.04887 0.04919 0.04940 Eigenvalues --- 0.04992 0.05125 0.05316 0.05337 0.05395 Eigenvalues --- 0.05531 0.05629 0.05858 0.05944 0.06195 Eigenvalues --- 0.06389 0.06397 0.06474 0.06549 0.06626 Eigenvalues --- 0.06727 0.06734 0.06772 0.06938 0.06943 Eigenvalues --- 0.06999 0.07005 0.07158 0.07166 0.07335 Eigenvalues --- 0.07772 0.08178 0.08438 0.08634 0.09610 Eigenvalues --- 0.09641 0.09657 0.09995 0.10225 0.10327 Eigenvalues --- 0.10337 0.10359 0.10910 0.10913 0.10946 Eigenvalues --- 0.10974 0.11065 0.11157 0.12240 0.12490 Eigenvalues --- 0.12536 0.14663 0.15216 0.15402 0.15827 Eigenvalues --- 0.15998 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 --- 0.16215 0.16670 0.16736 0.17114 0.17309 Eigenvalues --- 0.17594 0.17773 0.18752 0.18974 0.19092 Eigenvalues --- 0.19207 0.19537 0.19663 0.19679 0.19991 Eigenvalues --- 0.20034 0.20659 0.20959 0.23450 0.24973 Eigenvalues --- 0.24977 0.24980 0.24995 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.26052 Eigenvalues --- 0.26145 0.26593 0.26724 0.27090 0.27481 Eigenvalues --- 0.27512 0.27597 0.27831 0.27887 0.27948 Eigenvalues --- 0.28369 0.28426 0.28755 0.30111 0.30487 Eigenvalues --- 0.30509 0.30551 0.30595 0.30683 0.30726 Eigenvalues --- 0.30730 0.30772 0.30858 0.30897 0.30974 Eigenvalues --- 0.30995 0.31064 0.31090 0.31139 0.31140 Eigenvalues --- 0.31165 0.31220 0.31456 0.31509 0.31569 Eigenvalues --- 0.31578 0.31760 0.31788 0.31900 0.31925 Eigenvalues --- 0.31934 0.31944 0.31948 0.32430 0.33530 Eigenvalues --- 0.34061 0.37738 0.38297 0.38305 0.39663 Eigenvalues --- 0.40544 0.40715 0.40813 0.40818 0.40928 Eigenvalues --- 0.41071 0.41564 0.41803 0.42070 0.42350 Eigenvalues --- 0.42469 0.42843 0.42849 0.43551 0.43587 Eigenvalues --- 0.43663 0.44131 0.44393 0.44395 0.44749 Eigenvalues --- 0.46152 0.47210 0.52287 0.52485 0.52791 Eigenvalues --- 0.52795 0.53177 0.53241 0.53364 0.53529 Eigenvalues --- 0.53606 0.53741 0.53745 0.53755 0.54025 Eigenvalues --- 0.54134 0.54378 0.89448 0.89708 0.89931 Eigenvalues --- 0.90071 RFO step: Lambda=-8.38127707D-02 EMin= 3.12370363D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.13570641 RMS(Int)= 0.00402426 Iteration 2 RMS(Cart)= 0.01177887 RMS(Int)= 0.00008710 Iteration 3 RMS(Cart)= 0.00009523 RMS(Int)= 0.00008210 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008210 ITry= 1 IFail=0 DXMaxC= 1.28D+00 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 2.54422 -0.00793 0.00000 -0.00832 -0.00838 2.53584 R2 2.60669 -0.00075 0.00000 -0.00043 -0.00045 2.60624 R3 2.80527 0.01249 0.00000 0.01940 0.01940 2.82468 R4 2.90622 -0.00364 0.00000 -0.00683 -0.00676 2.89946 R5 2.12591 -0.01934 0.00000 -0.03233 -0.03233 2.09358 R6 2.72989 0.01226 0.00000 0.01822 0.01825 2.74814 R7 2.65987 0.00093 0.00000 0.00116 0.00116 2.66103 R8 2.91747 -0.00159 0.00000 -0.00329 -0.00327 2.91419 R9 2.12910 -0.02061 0.00000 -0.03460 -0.03460 2.09450 R10 2.66298 0.00745 0.00000 0.00936 0.00936 2.67234 R11 2.81869 0.00590 0.00000 0.00847 0.00843 2.82712 R12 2.13661 -0.01652 0.00000 -0.02802 -0.02802 2.10859 R13 2.68480 0.01100 0.00000 0.01430 0.01430 2.69910 R14 2.08130 -0.01067 0.00000 -0.01678 -0.01678 2.06451 R15 2.70821 0.00461 0.00000 0.00622 0.00622 2.71443 R16 1.82709 0.00437 0.00000 0.00462 0.00462 1.83170 R17 1.82389 0.00552 0.00000 0.00581 0.00581 1.82969 R18 2.57438 0.00432 0.00000 0.00468 0.00468 2.57906 R19 2.33189 -0.02606 0.00000 -0.01757 -0.01757 2.31432 R20 2.69175 0.01566 0.00000 0.02058 0.02058 2.71233 R21 2.11027 -0.01436 0.00000 -0.02350 -0.02350 2.08677 R22 2.11623 -0.01945 0.00000 -0.03210 -0.03210 2.08412 R23 2.11640 -0.01677 0.00000 -0.02768 -0.02768 2.08872 R24 2.89740 -0.00057 0.00000 -0.00016 -0.00016 2.89724 R25 2.14443 -0.01873 0.00000 -0.03209 -0.03209 2.11233 R26 2.69989 0.00115 0.00000 0.00118 0.00117 2.70106 R27 2.85151 0.00287 0.00000 0.00474 0.00474 2.85625 R28 2.91490 -0.00147 0.00000 -0.00351 -0.00351 2.91139 R29 2.13239 -0.02081 0.00000 -0.03509 -0.03509 2.09731 R30 2.66866 0.00517 0.00000 0.00600 0.00601 2.67467 R31 2.68331 0.00312 0.00000 0.00405 0.00405 2.68735 R32 2.90845 -0.00142 0.00000 -0.00210 -0.00208 2.90637 R33 2.13149 -0.01542 0.00000 -0.02598 -0.02598 2.10551 R34 2.66952 0.00371 0.00000 0.00470 0.00470 2.67422 R35 2.91880 0.00032 0.00000 0.00130 0.00129 2.92009 R36 2.12723 -0.01927 0.00000 -0.03227 -0.03227 2.09496 R37 2.65985 0.00457 0.00000 0.00571 0.00571 2.66556 R38 2.12295 -0.01834 0.00000 -0.03054 -0.03054 2.09242 R39 2.69482 -0.00077 0.00000 -0.00101 -0.00101 2.69381 R40 1.82965 0.00429 0.00000 0.00456 0.00456 1.83420 R41 1.83092 0.00261 0.00000 0.00278 0.00278 1.83369 R42 2.57150 -0.01281 0.00000 -0.01381 -0.01381 2.55768 R43 2.33068 -0.02557 0.00000 -0.01719 -0.01719 2.31349 R44 2.70457 0.00395 0.00000 0.00530 0.00530 2.70987 R45 2.10965 -0.01470 0.00000 -0.02405 -0.02405 2.08559 R46 2.10939 -0.01482 0.00000 -0.02423 -0.02423 2.08517 R47 2.11234 -0.01736 0.00000 -0.02851 -0.02851 2.08383 R48 2.90863 0.00248 0.00000 0.00506 0.00502 2.91365 R49 2.13703 -0.01809 0.00000 -0.03069 -0.03069 2.10634 R50 2.70383 0.00259 0.00000 0.00295 0.00288 2.70672 R51 2.85051 0.00594 0.00000 0.00982 0.00982 2.86033 R52 2.92271 0.00674 0.00000 0.01149 0.01157 2.93428 R53 2.12448 -0.01958 0.00000 -0.03268 -0.03268 2.09180 R54 2.67843 0.01373 0.00000 0.01667 0.01674 2.69517 R55 2.67856 0.00535 0.00000 0.00688 0.00688 2.68544 R56 2.91358 -0.00305 0.00000 -0.00496 -0.00499 2.90859 R57 2.12763 -0.01687 0.00000 -0.02827 -0.02827 2.09935 R58 2.66859 0.00262 0.00000 0.00332 0.00332 2.67191 R59 2.92015 0.01105 0.00000 0.02152 0.02149 2.94164 R60 2.13232 -0.02130 0.00000 -0.03592 -0.03592 2.09640 R61 2.66996 0.00875 0.00000 0.01111 0.01111 2.68107 R62 2.12399 -0.01820 0.00000 -0.03035 -0.03035 2.09364 R63 2.70124 0.00422 0.00000 0.00563 0.00563 2.70687 R64 1.83315 0.00260 0.00000 0.00278 0.00278 1.83593 R65 1.82955 0.00320 0.00000 0.00340 0.00340 1.83295 R66 2.57625 -0.01098 0.00000 -0.01194 -0.01194 2.56431 R67 2.32900 -0.02641 0.00000 -0.01769 -0.01769 2.31131 R68 2.70593 0.00602 0.00000 0.00808 0.00808 2.71401 R69 2.10947 -0.01482 0.00000 -0.02424 -0.02424 2.08523 R70 2.10981 -0.01535 0.00000 -0.02511 -0.02511 2.08470 R71 2.11286 -0.01774 0.00000 -0.02915 -0.02915 2.08371 R72 2.90818 0.00246 0.00000 0.00450 0.00445 2.91263 R73 2.13492 -0.01874 0.00000 -0.03171 -0.03171 2.10321 R74 2.68102 0.00800 0.00000 0.01133 0.01132 2.69234 R75 2.86878 0.00224 0.00000 0.00380 0.00380 2.87258 R76 2.91775 0.00651 0.00000 0.01245 0.01249 2.93024 R77 2.12540 -0.01720 0.00000 -0.02874 -0.02874 2.09667 R78 2.70735 0.00937 0.00000 0.01288 0.01291 2.72026 R79 2.63960 -0.00253 0.00000 -0.00306 -0.00306 2.63654 R80 2.90463 0.00374 0.00000 0.00599 0.00600 2.91062 R81 2.12985 -0.01807 0.00000 -0.03038 -0.03038 2.09947 R82 2.67864 0.00530 0.00000 0.00683 0.00683 2.68547 R83 2.91190 -0.00043 0.00000 -0.00253 -0.00256 2.90933 R84 2.13322 -0.01936 0.00000 -0.03269 -0.03269 2.10054 R85 2.65569 0.00580 0.00000 0.00720 0.00720 2.66289 R86 2.12446 -0.01803 0.00000 -0.03009 -0.03009 2.09438 R87 1.83430 0.00143 0.00000 0.00153 0.00153 1.83583 R88 1.82610 0.00370 0.00000 0.00390 0.00390 1.83000 R89 1.83489 0.00381 0.00000 0.00409 0.00409 1.83897 R90 2.56463 -0.00999 0.00000 -0.01064 -0.01064 2.55399 R91 2.32965 -0.02706 0.00000 -0.01815 -0.01815 2.31149 R92 1.83846 0.00591 0.00000 0.00637 0.00637 1.84483 A1 2.15793 -0.00673 0.00000 -0.01339 -0.01344 2.14448 A2 2.12043 -0.01736 0.00000 -0.03436 -0.03435 2.08607 A3 2.00354 0.02397 0.00000 0.04726 0.04725 2.05079 A4 1.95650 0.00211 0.00000 -0.00650 -0.00691 1.94959 A5 1.96363 -0.00886 0.00000 -0.01780 -0.01792 1.94570 A6 1.88200 -0.00686 0.00000 -0.01098 -0.01110 1.87090 A7 1.91129 -0.00232 0.00000 -0.00737 -0.00751 1.90377 A8 1.98778 -0.00528 0.00000 -0.02152 -0.02184 1.96594 A9 1.75415 0.02255 0.00000 0.07031 0.07040 1.82455 A10 1.90959 0.00375 0.00000 0.00965 0.00970 1.91929 A11 1.90862 -0.00234 0.00000 -0.00901 -0.00902 1.89960 A12 1.96569 -0.00332 0.00000 -0.00813 -0.00827 1.95742 A13 1.91978 -0.00451 0.00000 -0.01752 -0.01755 1.90223 A14 1.92272 0.00311 0.00000 0.01273 0.01275 1.93548 A15 1.83617 0.00303 0.00000 0.01132 0.01138 1.84755 A16 1.96511 -0.00027 0.00000 -0.00252 -0.00252 1.96259 A17 1.88466 -0.00237 0.00000 -0.01145 -0.01145 1.87321 A18 1.85282 0.00155 0.00000 0.00724 0.00722 1.86005 A19 1.89696 -0.00007 0.00000 0.00102 0.00098 1.89794 A20 1.95417 -0.00034 0.00000 -0.00144 -0.00145 1.95272 A21 1.90825 0.00150 0.00000 0.00710 0.00713 1.91538 A22 2.14455 0.00313 0.00000 0.00492 0.00485 2.14940 A23 2.09746 -0.00750 0.00000 -0.01843 -0.01840 2.07906 A24 2.04100 0.00436 0.00000 0.01355 0.01358 2.05458 A25 1.99733 0.00991 0.00000 0.02148 0.02157 2.01890 A26 2.01137 0.01892 0.00000 0.03739 0.03739 2.04875 A27 1.87414 0.00360 0.00000 0.00973 0.00973 1.88388 A28 1.86797 0.00544 0.00000 0.01472 0.01472 1.88268 A29 2.16782 0.01061 0.00000 0.02084 0.02078 2.18860 A30 2.14917 -0.03033 0.00000 -0.06005 -0.06010 2.08907 A31 1.96570 0.01964 0.00000 0.03866 0.03860 2.00430 A32 2.09301 0.04706 0.00000 0.09296 0.09296 2.18597 A33 1.93245 0.00372 0.00000 0.01042 0.01028 1.94273 A34 1.92182 0.00758 0.00000 0.02153 0.02136 1.94319 A35 1.80206 0.00421 0.00000 0.01010 0.01001 1.81208 A36 1.93140 -0.00246 0.00000 -0.00434 -0.00455 1.92684 A37 1.93606 -0.00678 0.00000 -0.02045 -0.02051 1.91555 A38 1.93648 -0.00570 0.00000 -0.01597 -0.01609 1.92039 A39 1.89999 -0.00057 0.00000 -0.00288 -0.00285 1.89714 A40 1.94004 -0.00039 0.00000 -0.00049 -0.00055 1.93949 A41 1.96925 0.00232 0.00000 0.00723 0.00722 1.97648 A42 1.89866 0.00053 0.00000 0.00187 0.00187 1.90054 A43 1.87971 -0.00206 0.00000 -0.00791 -0.00791 1.87180 A44 1.87415 0.00008 0.00000 0.00190 0.00191 1.87606 A45 1.94670 -0.00059 0.00000 -0.01067 -0.01088 1.93582 A46 2.00063 -0.00345 0.00000 -0.00813 -0.00819 1.99244 A47 1.88084 -0.00629 0.00000 -0.01043 -0.01063 1.87020 A48 1.83077 -0.00073 0.00000 -0.00176 -0.00183 1.82894 A49 1.95040 -0.00280 0.00000 -0.01453 -0.01481 1.93559 A50 1.85362 0.01464 0.00000 0.04789 0.04794 1.90157 A51 1.95134 0.00229 0.00000 0.00338 0.00337 1.95471 A52 1.87196 0.00083 0.00000 -0.00069 -0.00070 1.87126 A53 1.94496 -0.00479 0.00000 -0.00876 -0.00879 1.93616 A54 1.90978 -0.00426 0.00000 -0.01277 -0.01276 1.89702 A55 1.86891 0.00439 0.00000 0.01330 0.01332 1.88222 A56 1.91706 0.00145 0.00000 0.00529 0.00532 1.92238 A57 1.90580 -0.00025 0.00000 0.00131 0.00130 1.90710 A58 1.91658 -0.00219 0.00000 -0.01111 -0.01112 1.90546 A59 1.95521 -0.00011 0.00000 0.00010 0.00008 1.95529 A60 1.92849 0.00074 0.00000 0.00033 0.00030 1.92880 A61 1.92205 0.00146 0.00000 0.00703 0.00702 1.92907 A62 1.83507 0.00036 0.00000 0.00224 0.00223 1.83729 A63 1.93290 -0.00090 0.00000 -0.00213 -0.00214 1.93076 A64 1.85172 0.00033 0.00000 0.00249 0.00249 1.85421 A65 1.93796 -0.00021 0.00000 -0.00187 -0.00187 1.93608 A66 1.89148 0.00097 0.00000 0.00175 0.00174 1.89322 A67 1.92520 -0.00045 0.00000 -0.00182 -0.00182 1.92338 A68 1.92276 0.00034 0.00000 0.00187 0.00187 1.92464 A69 1.98550 0.00002 0.00000 -0.00139 -0.00138 1.98412 A70 2.00293 0.00219 0.00000 0.00432 0.00432 2.00725 A71 1.87187 0.00235 0.00000 0.00636 0.00636 1.87824 A72 1.87549 -0.00265 0.00000 -0.00716 -0.00716 1.86833 A73 1.97904 -0.00984 0.00000 -0.01941 -0.01941 1.95963 A74 2.22296 -0.01147 0.00000 -0.02267 -0.02267 2.20029 A75 2.07948 0.02129 0.00000 0.04209 0.04209 2.12157 A76 2.03474 -0.00464 0.00000 -0.00916 -0.00916 2.02558 A77 1.91675 0.00303 0.00000 0.00806 0.00801 1.92475 A78 1.91813 0.00228 0.00000 0.00598 0.00594 1.92406 A79 1.80550 0.00584 0.00000 0.01609 0.01601 1.82152 A80 1.92319 -0.00361 0.00000 -0.01029 -0.01033 1.91286 A81 1.94893 -0.00343 0.00000 -0.00891 -0.00899 1.93994 A82 1.94811 -0.00333 0.00000 -0.00876 -0.00883 1.93928 A83 1.89466 0.00153 0.00000 0.00401 0.00406 1.89872 A84 1.91633 0.00098 0.00000 0.00033 0.00026 1.91658 A85 1.98379 0.00108 0.00000 0.00782 0.00779 1.99158 A86 1.91108 -0.00202 0.00000 -0.00721 -0.00723 1.90385 A87 1.89076 -0.00219 0.00000 -0.00867 -0.00870 1.88207 A88 1.86625 0.00042 0.00000 0.00299 0.00301 1.86926 A89 1.96817 -0.00024 0.00000 -0.01043 -0.01074 1.95743 A90 1.97410 -0.00580 0.00000 -0.01234 -0.01262 1.96149 A91 1.88712 -0.00061 0.00000 0.00493 0.00454 1.89165 A92 1.83361 -0.00029 0.00000 -0.00277 -0.00271 1.83090 A93 1.98858 -0.00829 0.00000 -0.03378 -0.03387 1.95471 A94 1.80735 0.01620 0.00000 0.05872 0.05874 1.86609 A95 1.92964 0.00157 0.00000 0.00074 0.00079 1.93043 A96 1.88469 -0.00047 0.00000 -0.00176 -0.00185 1.88283 A97 1.94441 0.00178 0.00000 0.01020 0.01018 1.95460 A98 1.90748 -0.00379 0.00000 -0.01348 -0.01348 1.89399 A99 1.86836 0.00038 0.00000 0.00263 0.00253 1.87089 A100 1.92940 0.00043 0.00000 0.00123 0.00124 1.93064 A101 1.95585 0.00394 0.00000 0.00451 0.00447 1.96032 A102 1.90688 -0.00359 0.00000 -0.01312 -0.01307 1.89381 A103 1.90690 -0.00161 0.00000 -0.00090 -0.00095 1.90596 A104 1.90697 -0.00051 0.00000 -0.00039 -0.00043 1.90655 A105 1.95181 -0.00029 0.00000 0.00400 0.00403 1.95584 A106 1.83094 0.00179 0.00000 0.00543 0.00541 1.83635 A107 1.90936 -0.00211 0.00000 -0.00445 -0.00434 1.90502 A108 1.86684 0.00733 0.00000 0.02271 0.02270 1.88954 A109 1.94712 -0.00377 0.00000 -0.01365 -0.01367 1.93345 A110 1.92504 -0.00475 0.00000 -0.01257 -0.01258 1.91246 A111 1.90360 0.00342 0.00000 0.00862 0.00857 1.91217 A112 1.91181 -0.00023 0.00000 -0.00089 -0.00081 1.91100 A113 1.96344 0.00123 0.00000 -0.00040 -0.00030 1.96314 A114 2.02638 0.00942 0.00000 0.01860 0.01860 2.04499 A115 1.86339 0.00020 0.00000 0.00054 0.00054 1.86393 A116 1.87886 0.00219 0.00000 0.00591 0.00591 1.88478 A117 1.96765 -0.01042 0.00000 -0.02057 -0.02057 1.94708 A118 2.23812 -0.00843 0.00000 -0.01665 -0.01665 2.22147 A119 2.07620 0.01883 0.00000 0.03723 0.03723 2.11343 A120 2.03758 -0.00161 0.00000 -0.00318 -0.00318 2.03440 A121 1.91374 0.00305 0.00000 0.00822 0.00817 1.92190 A122 1.91829 0.00185 0.00000 0.00482 0.00478 1.92307 A123 1.80537 0.00542 0.00000 0.01488 0.01481 1.82018 A124 1.92437 -0.00319 0.00000 -0.00903 -0.00906 1.91530 A125 1.95149 -0.00313 0.00000 -0.00805 -0.00813 1.94337 A126 1.94716 -0.00327 0.00000 -0.00880 -0.00885 1.93831 A127 1.91101 -0.00165 0.00000 -0.00463 -0.00461 1.90640 A128 1.97891 -0.00185 0.00000 -0.00165 -0.00167 1.97724 A129 1.94176 0.00314 0.00000 0.00472 0.00472 1.94647 A130 1.82448 0.00226 0.00000 0.00717 0.00717 1.83165 A131 1.89364 -0.00182 0.00000 -0.00637 -0.00637 1.88727 A132 1.90891 -0.00023 0.00000 0.00047 0.00048 1.90940 A133 1.95589 0.00280 0.00000 0.00001 -0.00018 1.95571 A134 1.95665 -0.00979 0.00000 -0.01881 -0.01884 1.93780 A135 1.96027 -0.00393 0.00000 -0.00694 -0.00693 1.95334 A136 1.93173 -0.00008 0.00000 -0.00435 -0.00444 1.92729 A137 1.87935 -0.00437 0.00000 -0.01598 -0.01607 1.86328 A138 1.77049 0.01654 0.00000 0.05003 0.05009 1.82058 A139 1.93867 0.00496 0.00000 0.01259 0.01263 1.95130 A140 1.90236 -0.00172 0.00000 -0.00556 -0.00552 1.89684 A141 1.90779 0.00011 0.00000 0.00405 0.00399 1.91178 A142 1.91456 -0.00317 0.00000 -0.01071 -0.01071 1.90385 A143 1.86925 -0.00102 0.00000 -0.00091 -0.00100 1.86825 A144 1.93128 0.00092 0.00000 0.00081 0.00081 1.93209 A145 1.91962 0.00274 0.00000 0.00432 0.00428 1.92390 A146 1.91252 -0.00454 0.00000 -0.01694 -0.01694 1.89558 A147 1.96258 0.00244 0.00000 0.00976 0.00978 1.97236 A148 1.90159 0.00036 0.00000 -0.00028 -0.00028 1.90131 A149 1.93760 -0.00292 0.00000 -0.00337 -0.00342 1.93417 A150 1.82707 0.00168 0.00000 0.00585 0.00589 1.83296 A151 1.85935 0.00492 0.00000 0.01502 0.01504 1.87439 A152 1.93942 -0.00188 0.00000 -0.00432 -0.00435 1.93507 A153 1.93213 -0.00191 0.00000 -0.00811 -0.00813 1.92400 A154 1.90998 -0.00092 0.00000 -0.00056 -0.00059 1.90939 A155 1.91050 -0.00099 0.00000 -0.00218 -0.00215 1.90835 A156 1.91165 0.00084 0.00000 0.00049 0.00048 1.91213 A157 2.00654 0.00656 0.00000 0.01423 0.01429 2.02082 A158 1.88121 -0.01015 0.00000 -0.02744 -0.02744 1.85377 A159 1.86200 0.00256 0.00000 0.00694 0.00694 1.86893 A160 1.89213 0.00077 0.00000 0.00210 0.00210 1.89422 A161 2.08682 -0.02653 0.00000 -0.05241 -0.05241 2.03441 A162 2.19779 -0.00940 0.00000 -0.01857 -0.01857 2.17922 A163 1.99857 0.03593 0.00000 0.07098 0.07098 2.06955 A164 1.92514 -0.00720 0.00000 -0.01947 -0.01947 1.90568 D1 -0.01273 0.00131 0.00000 0.00782 0.00777 -0.00497 D2 -3.13317 0.00174 0.00000 0.00538 0.00532 -3.12785 D3 3.07131 -0.00048 0.00000 -0.00165 -0.00146 3.06985 D4 -0.04913 -0.00006 0.00000 -0.00409 -0.00390 -0.05303 D5 -0.35314 -0.00189 0.00000 -0.00174 -0.00174 -0.35487 D6 2.84251 0.00097 0.00000 0.00948 0.00972 2.85222 D7 2.69421 -0.00337 0.00000 -0.02763 -0.02740 2.66681 D8 -0.41083 -0.00069 0.00000 -0.00811 -0.00819 -0.41902 D9 -0.50015 -0.00584 0.00000 -0.03794 -0.03785 -0.53800 D10 2.67799 -0.00316 0.00000 -0.01841 -0.01865 2.65935 D11 1.17680 -0.00359 0.00000 -0.02051 -0.02049 1.15631 D12 -0.92693 0.00107 0.00000 0.00058 0.00062 -0.92631 D13 -2.96179 0.00082 0.00000 -0.00277 -0.00278 -2.96456 D14 -0.98646 0.00466 0.00000 0.00798 0.00784 -0.97861 D15 -3.09019 0.00933 0.00000 0.02907 0.02895 -3.06124 D16 1.15814 0.00907 0.00000 0.02571 0.02555 1.18369 D17 -2.90481 -0.01397 0.00000 -0.06075 -0.06068 -2.96548 D18 1.27464 -0.00930 0.00000 -0.03966 -0.03957 1.23508 D19 -0.76021 -0.00956 0.00000 -0.04301 -0.04297 -0.80318 D20 0.85963 -0.00172 0.00000 -0.00860 -0.00846 0.85117 D21 -1.32848 0.00375 0.00000 0.01845 0.01857 -1.30991 D22 2.85720 -0.00092 0.00000 0.00971 0.00953 2.86674 D23 -2.94446 0.00332 0.00000 0.02628 0.02624 -2.91822 D24 -0.76141 -0.00292 0.00000 -0.00576 -0.00547 -0.76688 D25 1.28020 0.00540 0.00000 0.01782 0.01758 1.29778 D26 0.61064 0.00326 0.00000 0.01389 0.01388 0.62452 D27 2.70496 0.00143 0.00000 0.00596 0.00602 2.71098 D28 -1.53341 0.00280 0.00000 0.01228 0.01231 -1.52110 D29 2.70755 -0.00006 0.00000 -0.00201 -0.00201 2.70554 D30 -1.48131 -0.00190 0.00000 -0.00994 -0.00987 -1.49119 D31 0.56350 -0.00052 0.00000 -0.00361 -0.00359 0.55991 D32 -1.55930 0.00279 0.00000 0.00891 0.00880 -1.55050 D33 0.53502 0.00095 0.00000 0.00098 0.00094 0.53596 D34 2.57984 0.00232 0.00000 0.00731 0.00723 2.58706 D35 -0.80031 -0.00263 0.00000 -0.00897 -0.00900 -0.80931 D36 1.33692 0.00213 0.00000 0.00705 0.00701 1.34393 D37 -2.87790 0.00010 0.00000 -0.00075 -0.00068 -2.87858 D38 -0.14434 -0.00085 0.00000 -0.01159 -0.01157 -0.15591 D39 2.97674 -0.00140 0.00000 -0.00958 -0.00952 2.96722 D40 -2.23155 0.00233 0.00000 0.00363 0.00363 -2.22792 D41 0.88954 0.00178 0.00000 0.00564 0.00568 0.89521 D42 1.94182 0.00071 0.00000 -0.00503 -0.00504 1.93678 D43 -1.22028 0.00016 0.00000 -0.00302 -0.00299 -1.22327 D44 3.07431 0.00015 0.00000 -0.00047 -0.00049 3.07382 D45 0.92336 -0.00034 0.00000 -0.00133 -0.00134 0.92202 D46 -1.17990 -0.00105 0.00000 -0.00648 -0.00646 -1.18637 D47 1.94209 -0.00223 0.00000 -0.01266 -0.01265 1.92944 D48 -2.29216 -0.00135 0.00000 -0.01025 -0.01026 -2.30242 D49 -0.20306 -0.00087 0.00000 -0.00752 -0.00752 -0.21058 D50 0.02764 -0.00281 0.00000 -0.01823 -0.01790 0.00975 D51 3.13608 -0.00616 0.00000 -0.03778 -0.03811 3.09797 D52 -0.92680 -0.00208 0.00000 -0.00500 -0.00511 -0.93191 D53 1.21475 0.00252 0.00000 0.01131 0.01137 1.22612 D54 -2.99988 0.00172 0.00000 0.00830 0.00836 -2.99152 D55 3.04163 0.00170 0.00000 0.00865 0.00864 3.05027 D56 1.01722 0.00123 0.00000 0.00581 0.00582 1.02304 D57 -1.08904 0.00049 0.00000 0.00353 0.00353 -1.08551 D58 0.95058 0.00165 0.00000 0.00849 0.00849 0.95908 D59 -1.07382 0.00118 0.00000 0.00566 0.00567 -1.06816 D60 3.10311 0.00044 0.00000 0.00337 0.00338 3.10648 D61 -1.15592 0.00020 0.00000 0.00133 0.00132 -1.15459 D62 3.10286 -0.00027 0.00000 -0.00151 -0.00150 3.10136 D63 0.99660 -0.00101 0.00000 -0.00379 -0.00379 0.99281 D64 1.03333 0.00118 0.00000 0.00757 0.00761 1.04094 D65 -1.05850 0.00178 0.00000 0.01024 0.01026 -1.04824 D66 -3.08820 0.00388 0.00000 0.01756 0.01758 -3.07062 D67 2.94100 0.00009 0.00000 0.00045 0.00044 2.94144 D68 -0.26443 0.00052 0.00000 0.00213 0.00213 -0.26230 D69 -1.24486 -0.00058 0.00000 -0.00403 -0.00403 -1.24890 D70 1.83290 -0.00015 0.00000 -0.00235 -0.00235 1.83055 D71 0.79728 -0.00098 0.00000 -0.00493 -0.00492 0.79236 D72 -2.40815 -0.00054 0.00000 -0.00325 -0.00323 -2.41138 D73 2.89722 -0.00155 0.00000 -0.00598 -0.00598 2.89124 D74 0.80364 0.00180 0.00000 0.00815 0.00815 0.81179 D75 -1.29511 0.00232 0.00000 0.00727 0.00724 -1.28787 D76 0.82014 0.00227 0.00000 0.00998 0.00995 0.83009 D77 -1.27343 0.00562 0.00000 0.02411 0.02407 -1.24936 D78 2.91100 0.00614 0.00000 0.02323 0.02317 2.93417 D79 -1.23908 -0.00970 0.00000 -0.03805 -0.03795 -1.27703 D80 2.95053 -0.00635 0.00000 -0.02392 -0.02383 2.92671 D81 0.85179 -0.00583 0.00000 -0.02480 -0.02474 0.82705 D82 -0.90056 -0.00206 0.00000 -0.01332 -0.01333 -0.91389 D83 -3.04159 0.00131 0.00000 0.00632 0.00645 -3.03514 D84 1.17401 -0.00189 0.00000 0.00167 0.00167 1.17568 D85 -2.97729 0.00658 0.00000 0.04107 0.04103 -2.93625 D86 -0.83266 -0.00024 0.00000 0.01130 0.01147 -0.82119 D87 1.15419 0.00578 0.00000 0.02907 0.02894 1.18313 D88 -0.86456 -0.00109 0.00000 -0.00057 -0.00056 -0.86512 D89 1.25246 -0.00171 0.00000 -0.00629 -0.00628 1.24618 D90 -2.99849 -0.00270 0.00000 -0.01047 -0.01045 -3.00895 D91 1.20668 -0.00140 0.00000 -0.00762 -0.00760 1.19909 D92 -2.95948 -0.00201 0.00000 -0.01334 -0.01332 -2.97280 D93 -0.92725 -0.00301 0.00000 -0.01752 -0.01749 -0.94473 D94 -2.99955 0.00051 0.00000 -0.00066 -0.00070 -3.00025 D95 -0.88253 -0.00010 0.00000 -0.00639 -0.00642 -0.88895 D96 1.14970 -0.00110 0.00000 -0.01056 -0.01059 1.13911 D97 0.67542 -0.00134 0.00000 -0.00397 -0.00395 0.67146 D98 2.81439 0.00145 0.00000 0.00364 0.00358 2.81797 D99 -1.39656 -0.00031 0.00000 -0.00103 -0.00098 -1.39754 D100 -1.08956 -0.00128 0.00000 -0.00894 -0.00896 -1.09852 D101 0.98685 -0.00166 0.00000 -0.00920 -0.00922 0.97762 D102 3.09462 -0.00140 0.00000 -0.00921 -0.00922 3.08539 D103 3.08385 0.00112 0.00000 0.00377 0.00378 3.08763 D104 -1.12293 0.00074 0.00000 0.00351 0.00351 -1.11942 D105 0.98484 0.00100 0.00000 0.00351 0.00351 0.98836 D106 1.06417 -0.00062 0.00000 -0.00331 -0.00331 1.06086 D107 3.14058 -0.00100 0.00000 -0.00357 -0.00357 3.13701 D108 -1.03483 -0.00074 0.00000 -0.00358 -0.00357 -1.03841 D109 1.13675 0.00225 0.00000 0.01428 0.01429 1.15104 D110 -0.98789 0.00162 0.00000 0.00760 0.00760 -0.98029 D111 -3.06557 -0.00021 0.00000 0.00233 0.00232 -3.06326 D112 2.10008 0.00309 0.00000 0.01517 0.01520 2.11528 D113 -2.09806 0.00048 0.00000 0.01081 0.01084 -2.08722 D114 -0.00772 0.00265 0.00000 0.01614 0.01608 0.00836 D115 3.12974 -0.00069 0.00000 -0.00223 -0.00224 3.12750 D116 0.04623 0.00011 0.00000 -0.00139 -0.00137 0.04486 D117 -1.07754 0.00055 0.00000 0.00186 0.00190 -1.07563 D118 1.04089 -0.00052 0.00000 -0.00190 -0.00193 1.03897 D119 3.12312 -0.00010 0.00000 -0.00042 -0.00043 3.12270 D120 -2.80016 0.00397 0.00000 0.01535 0.01536 -2.78480 D121 1.43424 -0.00089 0.00000 -0.00225 -0.00224 1.43199 D122 -0.66609 0.00016 0.00000 0.00116 0.00117 -0.66492 D123 1.39439 0.00492 0.00000 0.02149 0.02155 1.41594 D124 -0.65440 0.00006 0.00000 0.00390 0.00394 -0.65046 D125 -2.75473 0.00111 0.00000 0.00731 0.00735 -2.74737 D126 -0.69495 0.00298 0.00000 0.01224 0.01227 -0.68267 D127 -2.74374 -0.00189 0.00000 -0.00535 -0.00533 -2.74907 D128 1.43912 -0.00083 0.00000 -0.00194 -0.00192 1.43720 D129 1.26011 0.00432 0.00000 0.01816 0.01824 1.27834 D130 -0.81848 0.00308 0.00000 0.01745 0.01751 -0.80097 D131 -2.86338 0.00650 0.00000 0.02983 0.02988 -2.83349 D132 2.82189 -0.00077 0.00000 -0.00663 -0.00663 2.81526 D133 -0.37382 -0.00043 0.00000 -0.00521 -0.00521 -0.37902 D134 -1.35389 0.00033 0.00000 -0.00262 -0.00263 -1.35652 D135 1.73358 0.00066 0.00000 -0.00120 -0.00121 1.73238 D136 0.70435 -0.00296 0.00000 -0.01401 -0.01400 0.69036 D137 -2.49136 -0.00262 0.00000 -0.01258 -0.01257 -2.50393 D138 1.63844 -0.00198 0.00000 -0.01099 -0.01092 1.62752 D139 -0.44756 0.00200 0.00000 0.00607 0.00614 -0.44143 D140 -2.56943 0.00067 0.00000 -0.00064 -0.00056 -2.56998 D141 -0.43920 0.00274 0.00000 0.00899 0.00892 -0.43028 D142 -2.52520 0.00672 0.00000 0.02605 0.02597 -2.49924 D143 1.63612 0.00539 0.00000 0.01934 0.01928 1.65539 D144 -2.43000 -0.01344 0.00000 -0.05879 -0.05873 -2.48872 D145 1.76718 -0.00946 0.00000 -0.04173 -0.04168 1.72551 D146 -0.35468 -0.01079 0.00000 -0.04844 -0.04837 -0.40305 D147 -0.64930 -0.00425 0.00000 -0.01959 -0.01959 -0.66889 D148 -2.80308 -0.00025 0.00000 0.00273 0.00290 -2.80018 D149 1.38911 0.00192 0.00000 0.01551 0.01550 1.40461 D150 -2.43590 0.00482 0.00000 0.03142 0.03170 -2.40421 D151 -0.23304 -0.00205 0.00000 -0.00309 -0.00260 -0.23564 D152 1.74863 0.00337 0.00000 0.01282 0.01205 1.76068 D153 0.96040 0.00198 0.00000 0.01099 0.01104 0.97144 D154 3.07643 0.00145 0.00000 0.00445 0.00447 3.08090 D155 -1.21278 0.00076 0.00000 0.00334 0.00337 -1.20942 D156 3.03261 0.00001 0.00000 0.00093 0.00098 3.03359 D157 -1.13455 -0.00052 0.00000 -0.00561 -0.00558 -1.14013 D158 0.85942 -0.00121 0.00000 -0.00672 -0.00669 0.85274 D159 -1.16048 -0.00136 0.00000 -0.00354 -0.00350 -1.16399 D160 0.95555 -0.00189 0.00000 -0.01008 -0.01007 0.94548 D161 2.94952 -0.00258 0.00000 -0.01119 -0.01117 2.93834 D162 1.19790 -0.00055 0.00000 0.00042 0.00037 1.19826 D163 -2.97374 0.00267 0.00000 0.00907 0.00912 -2.96462 D164 -0.89777 -0.00143 0.00000 -0.00492 -0.00492 -0.90269 D165 -2.47322 -0.00175 0.00000 -0.01558 -0.01553 -2.48874 D166 -0.39831 -0.00258 0.00000 -0.01446 -0.01445 -0.41276 D167 1.69707 -0.00147 0.00000 -0.01221 -0.01220 1.68487 D168 1.69399 0.00055 0.00000 -0.00172 -0.00166 1.69233 D169 -2.51429 -0.00028 0.00000 -0.00059 -0.00058 -2.51488 D170 -0.41891 0.00083 0.00000 0.00165 0.00166 -0.41725 D171 -0.32518 -0.00115 0.00000 -0.01044 -0.01039 -0.33557 D172 1.74973 -0.00198 0.00000 -0.00932 -0.00931 1.74041 D173 -2.43808 -0.00087 0.00000 -0.00707 -0.00707 -2.44515 D174 1.42013 0.00421 0.00000 0.01791 0.01789 1.43802 D175 -0.75542 0.00052 0.00000 0.00996 0.00998 -0.74544 D176 -2.82045 0.00022 0.00000 0.00511 0.00510 -2.81535 D177 2.52115 0.00071 0.00000 0.00378 0.00378 2.52493 D178 -1.68291 0.00155 0.00000 0.00984 0.00980 -1.67311 D179 0.44542 0.00001 0.00000 0.00189 0.00193 0.44734 D180 -3.09706 -0.00087 0.00000 -0.00394 -0.00394 -3.10100 D181 0.09311 -0.00034 0.00000 -0.00357 -0.00357 0.08955 D182 -1.12587 0.00069 0.00000 0.00298 0.00302 -1.12285 D183 0.99219 -0.00012 0.00000 0.00012 0.00010 0.99229 D184 3.07331 -0.00007 0.00000 0.00034 0.00032 3.07363 D185 -2.71230 0.00094 0.00000 0.00904 0.00905 -2.70325 D186 1.47267 0.00083 0.00000 0.00578 0.00578 1.47844 D187 -0.62249 0.00096 0.00000 0.00685 0.00686 -0.61563 D188 1.54103 0.00034 0.00000 0.00414 0.00415 1.54518 D189 -0.55719 0.00022 0.00000 0.00088 0.00087 -0.55632 D190 -2.65235 0.00036 0.00000 0.00195 0.00196 -2.65039 D191 -0.61928 -0.00042 0.00000 0.00108 0.00109 -0.61819 D192 -2.71750 -0.00053 0.00000 -0.00218 -0.00219 -2.71969 D193 1.47053 -0.00039 0.00000 -0.00111 -0.00110 1.46942 D194 -0.51880 -0.00261 0.00000 -0.00339 -0.00337 -0.52217 D195 -2.59902 -0.00106 0.00000 -0.00147 -0.00145 -2.60047 D196 1.65934 -0.00002 0.00000 0.00196 0.00197 1.66131 D197 2.37552 0.00011 0.00000 0.00137 0.00140 2.37692 D198 -0.76846 0.00087 0.00000 0.00675 0.00672 -0.76175 D199 -1.80438 -0.00117 0.00000 -0.00557 -0.00554 -1.80992 D200 1.33482 -0.00041 0.00000 -0.00019 -0.00022 1.33460 D201 0.17593 0.00041 0.00000 -0.00023 -0.00020 0.17572 D202 -2.96806 0.00117 0.00000 0.00514 0.00512 -2.96294 D203 1.68126 -0.00248 0.00000 -0.01374 -0.01372 1.66754 D204 -0.43019 -0.00054 0.00000 -0.00472 -0.00470 -0.43488 D205 -2.54303 -0.00068 0.00000 -0.00477 -0.00472 -2.54775 D206 -0.50329 0.00309 0.00000 0.00676 0.00668 -0.49661 D207 -2.61474 0.00502 0.00000 0.01578 0.01571 -2.59903 D208 1.55560 0.00489 0.00000 0.01573 0.01569 1.57128 D209 -2.48361 -0.00898 0.00000 -0.03956 -0.03956 -2.52317 D210 1.68813 -0.00705 0.00000 -0.03054 -0.03053 1.65760 D211 -0.42472 -0.00719 0.00000 -0.03060 -0.03055 -0.45527 D212 1.10283 -0.00260 0.00000 -0.00913 -0.00898 1.09385 D213 -1.09496 0.00121 0.00000 0.00853 0.00856 -1.08640 D214 -3.08555 -0.00212 0.00000 0.00321 0.00311 -3.08243 D215 1.11405 -0.00216 0.00000 -0.00421 -0.00419 1.10987 D216 -3.00757 -0.00431 0.00000 -0.02008 -0.01994 -3.02751 D217 -0.97819 0.00147 0.00000 -0.00828 -0.00844 -0.98663 D218 -0.53149 0.00042 0.00000 0.00385 0.00385 -0.52764 D219 1.55849 -0.00027 0.00000 -0.00437 -0.00435 1.55414 D220 -2.70049 0.00040 0.00000 -0.00203 -0.00207 -2.70255 D221 1.57277 -0.00063 0.00000 -0.00206 -0.00208 1.57069 D222 -2.62044 -0.00131 0.00000 -0.01028 -0.01027 -2.63071 D223 -0.59623 -0.00065 0.00000 -0.00795 -0.00799 -0.60423 D224 -2.61360 -0.00191 0.00000 -0.00767 -0.00766 -2.62126 D225 -0.52362 -0.00260 0.00000 -0.01588 -0.01586 -0.53948 D226 1.50059 -0.00193 0.00000 -0.01355 -0.01358 1.48701 D227 1.31223 -0.00302 0.00000 -0.01170 -0.01170 1.30053 D228 -2.86906 0.00240 0.00000 0.00515 0.00516 -2.86390 D229 -0.78295 -0.00154 0.00000 -0.00791 -0.00792 -0.79087 D230 -0.96799 -0.00489 0.00000 -0.02198 -0.02197 -0.98996 D231 1.08055 -0.00053 0.00000 -0.00647 -0.00649 1.07406 D232 -3.10818 -0.00179 0.00000 -0.00918 -0.00919 -3.11737 D233 -3.06460 -0.00122 0.00000 -0.00367 -0.00365 -3.06826 D234 -1.01606 0.00314 0.00000 0.01184 0.01183 -1.00423 D235 1.07839 0.00188 0.00000 0.00913 0.00913 1.08752 D236 1.21540 -0.00184 0.00000 -0.00869 -0.00870 1.20670 D237 -3.01924 0.00252 0.00000 0.00682 0.00679 -3.01246 D238 -0.92479 0.00126 0.00000 0.00410 0.00409 -0.92070 D239 0.88761 0.00369 0.00000 0.01771 0.01768 0.90530 D240 -1.27142 0.00049 0.00000 0.00740 0.00740 -1.26401 D241 2.96258 0.00055 0.00000 0.00606 0.00608 2.96866 D242 0.00819 0.00040 0.00000 0.00285 0.00294 0.01113 D243 -3.13128 -0.00023 0.00000 -0.00183 -0.00192 -3.13320 Item Value Threshold Converged? Maximum Force 0.047057 0.000450 NO RMS Force 0.007444 0.000300 NO Maximum Displacement 1.281054 0.001800 NO RMS Displacement 0.144016 0.001200 NO Predicted change in Energy=-4.286867D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 14:05:07 2014, MaxMem= 1048576000 cpu: 3.6 (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 -7.603942 0.298130 0.615645 2 6 0 -5.597852 -0.105715 -0.636298 3 6 0 -6.264935 0.488918 -1.883524 4 6 0 -7.775106 0.176815 -1.872434 5 6 0 -8.353871 0.203623 -0.493135 6 1 0 -5.809032 0.032967 -2.785040 7 1 0 -8.280408 0.957915 -2.488550 8 1 0 -9.441311 0.160510 -0.397426 9 1 0 -5.624033 -1.213234 -0.646326 10 8 0 -6.227212 0.373603 0.583950 11 8 0 -4.286705 0.405024 -0.581966 12 8 0 -6.038263 1.880117 -1.997455 13 1 0 -6.204016 2.281546 -1.130902 14 8 0 -7.931532 -1.101237 -2.490620 15 1 0 -8.867362 -1.344048 -2.438278 16 6 0 -8.270904 0.411062 1.948574 17 8 0 -7.737934 0.001791 3.136453 18 8 0 -9.411506 0.851119 2.020909 19 6 0 -6.442930 -0.594692 3.301574 20 1 0 -6.313959 -1.465063 2.634314 21 1 0 -5.638162 0.140606 3.134206 22 1 0 -6.438082 -0.927958 4.355424 23 6 0 -2.291191 -0.994735 -0.427436 24 6 0 -0.976873 0.960639 -0.774609 25 6 0 -1.890439 1.803218 0.135903 26 6 0 -2.692901 0.929115 1.114366 27 6 0 -3.372216 -0.218397 0.333646 28 1 0 -1.545555 -1.385230 0.308101 29 1 0 -2.604019 2.346709 -0.525038 30 1 0 -2.007779 0.522240 1.885119 31 1 0 -3.907755 -0.892036 1.030374 32 1 0 -0.606764 1.562448 -1.630532 33 8 0 -1.617926 -0.153672 -1.366767 34 8 0 0.103906 0.499772 0.026545 35 8 0 -1.133667 2.724616 0.898092 36 1 0 -0.424197 3.063713 0.329089 37 8 0 -3.652208 1.677608 1.827909 38 1 0 -4.308186 1.987333 1.183440 39 6 0 -2.834025 -2.182339 -1.188651 40 8 0 -1.923652 -2.703157 -2.044129 41 8 0 -3.936021 -2.693454 -1.036513 42 6 0 -2.348927 -3.847336 -2.796699 43 1 0 -2.595424 -4.681752 -2.117705 44 1 0 -3.231684 -3.595079 -3.408783 45 1 0 -1.482307 -4.094285 -3.432283 46 6 0 2.477191 0.710775 -0.390920 47 6 0 3.631930 -1.016431 0.762857 48 6 0 2.832361 -1.978300 -0.157221 49 6 0 1.355051 -1.552936 -0.232254 50 6 0 1.187785 -0.076969 -0.697768 51 1 0 3.216259 0.520118 -1.203211 52 1 0 2.884494 -2.995813 0.285629 53 1 0 0.831558 -2.222596 -0.945142 54 1 0 0.989112 -0.053274 -1.787457 55 1 0 3.683116 -1.383051 1.806059 56 8 0 3.028642 0.272537 0.856246 57 8 0 4.923506 -0.828794 0.200648 58 8 0 3.333197 -1.984523 -1.479447 59 1 0 4.207832 -2.406183 -1.446359 60 8 0 0.737099 -1.789133 1.022828 61 1 0 0.941090 -1.039105 1.603051 62 6 0 2.277502 2.207620 -0.287820 63 8 0 3.305740 2.803942 0.366787 64 8 0 1.361946 2.867143 -0.759779 65 6 0 3.200967 4.221647 0.571209 66 1 0 3.208627 4.746629 -0.399331 67 1 0 2.272010 4.459982 1.116401 68 1 0 4.089576 4.476334 1.172335 69 6 0 7.219040 -1.499859 0.366878 70 6 0 7.305707 0.571020 -0.894149 71 6 0 6.735733 1.438162 0.258066 72 6 0 6.425191 0.594827 1.508935 73 6 0 6.036826 -0.838251 1.101891 74 1 0 7.918834 -1.934643 1.115180 75 1 0 5.801049 1.925837 -0.092428 76 1 0 7.335977 0.554906 2.144883 77 1 0 5.791679 -1.427704 2.007853 78 1 0 6.516652 0.254915 -1.607226 79 8 0 8.006399 -0.576193 -0.379280 80 8 0 8.266978 1.257789 -1.636359 81 1 0 9.001814 1.438625 -1.027193 82 8 0 7.697483 2.411952 0.640507 83 1 0 7.706221 3.089970 -0.050871 84 8 0 5.432756 1.169201 2.327982 85 1 0 4.657374 1.374172 1.776822 86 6 0 6.750494 -2.619052 -0.548865 87 8 0 7.306275 -2.665304 -1.779944 88 8 0 5.916737 -3.463121 -0.251230 89 1 0 7.952937 -1.939214 -1.867519 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1322619 0.0226018 0.0212230 Leave Link 202 at Sat Mar 29 14:05:07 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 7751.3559872989 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 Sat Mar 29 14:05:07 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= 9.96D-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= 716 717 717 721 721 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 14:05:10 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 Sat Mar 29 14:05:10 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= 0.002592 0.005985 -0.020330 Rot= 1.000000 0.000129 0.000614 -0.000021 Ang= 0.07 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= -2856.84813027541 Leave Link 401 at Sat Mar 29 14:05:16 2014, MaxMem= 1048576000 cpu: 44.5 (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= 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= -2856.88618359074 DIIS: error= 8.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.88618359074 IErMin= 1 ErrMin= 8.01D-03 ErrMax= 8.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-02 BMatP= 3.62D-02 IDIUse=3 WtCom= 9.20D-01 WtEn= 8.01D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.404 Goal= None Shift= 0.000 GapD= 1.404 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.78D-04 MaxDP=3.28D-02 OVMax= 3.91D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.77D-04 CP: 9.99D-01 E= -2856.94592586370 Delta-E= -0.059742272957 Rises=F Damp=F DIIS: error= 9.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94592586370 IErMin= 2 ErrMin= 9.12D-04 ErrMax= 9.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-03 BMatP= 3.62D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.12D-03 Coeff-Com: -0.607D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.602D-02 0.101D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=9.55D-05 MaxDP=9.59D-03 DE=-5.97D-02 OVMax= 1.24D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 9.42D-05 CP: 9.99D-01 1.04D+00 E= -2856.94484786765 Delta-E= 0.001077996052 Rises=F Damp=F DIIS: error= 1.32D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.94592586370 IErMin= 2 ErrMin= 9.12D-04 ErrMax= 1.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-03 BMatP= 1.37D-03 IDIUse=3 WtCom= 2.16D-01 WtEn= 7.84D-01 Coeff-Com: -0.399D-01 0.639D+00 0.401D+00 Coeff-En: 0.000D+00 0.645D+00 0.355D+00 Coeff: -0.861D-02 0.644D+00 0.365D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=5.98D-05 MaxDP=6.69D-03 DE= 1.08D-03 OVMax= 1.04D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.52D-05 CP: 9.99D-01 1.06D+00 4.31D-01 E= -2856.94720002779 Delta-E= -0.002352160138 Rises=F Damp=F DIIS: error= 3.93D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94720002779 IErMin= 4 ErrMin= 3.93D-04 ErrMax= 3.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-05 BMatP= 1.37D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.93D-03 Coeff-Com: -0.216D-01 0.276D+00 0.202D+00 0.544D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.215D-01 0.275D+00 0.201D+00 0.545D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=1.94D-03 DE=-2.35D-03 OVMax= 2.45D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.09D-05 CP: 9.99D-01 1.07D+00 4.45D-01 6.35D-01 E= -2856.94726059905 Delta-E= -0.000060571261 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94726059905 IErMin= 5 ErrMin= 1.59D-04 ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-05 BMatP= 9.27D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: -0.739D-02 0.776D-01 0.674D-01 0.352D+00 0.511D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.209D+00 0.791D+00 Coeff: -0.738D-02 0.775D-01 0.673D-01 0.351D+00 0.511D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=5.72D-06 MaxDP=8.65D-04 DE=-6.06D-05 OVMax= 8.29D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.94713789093 Delta-E= 0.000122708121 Rises=F Damp=F DIIS: error= 6.98D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94713789093 IErMin= 1 ErrMin= 6.98D-05 ErrMax= 6.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-06 BMatP= 8.35D-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=5.72D-06 MaxDP=8.65D-04 DE= 1.23D-04 OVMax= 3.80D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.38D-05 CP: 1.00D+00 E= -2856.94714191619 Delta-E= -0.000004025258 Rises=F Damp=F DIIS: error= 9.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94714191619 IErMin= 1 ErrMin= 6.98D-05 ErrMax= 9.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-06 BMatP= 8.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D+00 0.612D+00 Coeff: 0.388D+00 0.612D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=6.67D-04 DE=-4.03D-06 OVMax= 5.94D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.91D-06 CP: 1.00D+00 9.88D-01 E= -2856.94714281143 Delta-E= -0.000000895245 Rises=F Damp=F DIIS: error= 9.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.94714281143 IErMin= 1 ErrMin= 6.98D-05 ErrMax= 9.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-06 BMatP= 4.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-01 0.461D+00 0.516D+00 Coeff: 0.234D-01 0.461D+00 0.516D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=4.14D-04 DE=-8.95D-07 OVMax= 4.49D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.78D-07 CP: 1.00D+00 1.00D+00 5.32D-01 E= -2856.94714520790 Delta-E= -0.000002396466 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94714520790 IErMin= 4 ErrMin= 2.17D-05 ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-07 BMatP= 3.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-02 0.274D+00 0.341D+00 0.389D+00 Coeff: -0.374D-02 0.274D+00 0.341D+00 0.389D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=5.58D-07 MaxDP=7.69D-05 DE=-2.40D-06 OVMax= 1.34D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.93D-07 CP: 1.00D+00 1.00D+00 5.50D-01 4.10D-01 E= -2856.94714540272 Delta-E= -0.000000194823 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94714540272 IErMin= 5 ErrMin= 1.99D-06 ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-09 BMatP= 2.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-02 0.142D+00 0.179D+00 0.228D+00 0.453D+00 Coeff: -0.308D-02 0.142D+00 0.179D+00 0.228D+00 0.453D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=8.91D-08 MaxDP=1.17D-05 DE=-1.95D-07 OVMax= 1.30D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.99D-08 CP: 1.00D+00 1.00D+00 5.50D-01 4.28D-01 6.70D-01 E= -2856.94714540778 Delta-E= -0.000000005064 Rises=F Damp=F DIIS: error= 2.53D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.94714540778 IErMin= 6 ErrMin= 2.53D-07 ErrMax= 2.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 6.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.934D-03 0.357D-01 0.454D-01 0.614D-01 0.176D+00 0.682D+00 Coeff: -0.934D-03 0.357D-01 0.454D-01 0.614D-01 0.176D+00 0.682D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=1.78D-06 DE=-5.06D-09 OVMax= 2.45D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.77D-08 CP: 1.00D+00 1.00D+00 5.50D-01 4.30D-01 6.99D-01 CP: 9.40D-01 E= -2856.94714540784 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.94714540784 IErMin= 7 ErrMin= 1.64D-07 ErrMax= 1.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-11 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-03 0.198D-02 0.277D-02 0.550D-02 0.434D-01 0.397D+00 Coeff-Com: 0.550D+00 Coeff: -0.136D-03 0.198D-02 0.277D-02 0.550D-02 0.434D-01 0.397D+00 Coeff: 0.550D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=9.45D-09 MaxDP=1.07D-06 DE=-5.46D-11 OVMax= 2.06D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.70D-09 CP: 1.00D+00 1.00D+00 5.50D-01 4.31D-01 7.08D-01 CP: 9.87D-01 6.74D-01 E= -2856.94714540802 Delta-E= -0.000000000182 Rises=F Damp=F DIIS: error= 9.88D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.94714540802 IErMin= 8 ErrMin= 9.88D-08 ErrMax= 9.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-12 BMatP= 4.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.548D-04-0.419D-02-0.519D-02-0.591D-02 0.109D-02 0.151D+00 Coeff-Com: 0.357D+00 0.507D+00 Coeff: 0.548D-04-0.419D-02-0.519D-02-0.591D-02 0.109D-02 0.151D+00 Coeff: 0.357D+00 0.507D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.75D-09 MaxDP=4.13D-07 DE=-1.82D-10 OVMax= 6.49D-07 SCF Done: E(RB3LYP) = -2856.94714541 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0088 KE= 2.831939278399D+03 PE=-2.219559737956D+04 EE= 8.755354968454D+03 Leave Link 502 at Sat Mar 29 14:08:45 2014, MaxMem= 1048576000 cpu: 1666.4 (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 Sat Mar 29 14:08:46 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 Sat Mar 29 14:08:46 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 Sat Mar 29 14:09:41 2014, MaxMem= 1048576000 cpu: 445.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.27864348D+00-1.08816135D-02-9.92235088D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009506147 0.000011578 -0.001951326 2 6 0.013951397 0.003320656 -0.000405645 3 6 -0.000028401 -0.001244289 -0.005497863 4 6 -0.001431438 0.003336138 -0.009107970 5 6 -0.007233506 -0.000095868 0.000316516 6 1 -0.004818978 0.002259373 0.008782708 7 1 0.005871918 -0.005070642 0.004715845 8 1 0.005532145 0.001074806 0.002762034 9 1 -0.000670930 0.009438567 0.001165686 10 8 -0.009208161 -0.001384068 0.000777674 11 8 -0.008405082 -0.011196552 -0.001685265 12 8 0.000644956 0.002135996 0.001127070 13 1 -0.000580102 0.000942077 0.001435806 14 8 0.001490705 -0.003443150 -0.001292152 15 1 -0.001750819 -0.001451639 0.000384885 16 6 -0.026970735 0.003709488 0.025119407 17 8 0.004873325 0.003666263 -0.015065020 18 8 0.015010690 -0.004603038 -0.008760456 19 6 0.004891918 -0.001876470 0.001675884 20 1 0.000277232 0.004806251 0.004030146 21 1 -0.004154590 -0.004986146 0.000096302 22 1 0.001566771 0.001554142 -0.008791565 23 6 0.006360336 0.000294934 0.006106192 24 6 0.005281736 -0.008531604 -0.002806688 25 6 -0.000265435 0.007088954 -0.000908431 26 6 -0.001243776 -0.003656846 0.002014681 27 6 0.002429672 -0.003980674 0.005863416 28 1 -0.007304476 0.002278331 -0.005394362 29 1 0.003548986 -0.006932601 0.003644801 30 1 -0.004375764 0.002113995 -0.008352108 31 1 0.003914277 0.005585245 -0.005044707 32 1 -0.002184663 -0.005731772 0.008100658 33 8 -0.005336241 0.006311388 -0.002388278 34 8 0.000901740 0.005725501 -0.005129829 35 8 -0.001279291 0.001075154 0.000345967 36 1 0.001407990 0.000690232 -0.000735204 37 8 0.000113149 0.002198704 0.004614749 38 1 -0.001533831 -0.001727853 -0.001206506 39 6 -0.008855038 -0.023404377 -0.011714158 40 8 -0.001078893 0.010525341 0.008007071 41 8 0.011370359 0.010459555 0.003040758 42 6 0.000326429 -0.004184810 -0.003289528 43 1 0.001106028 0.004472575 -0.005243797 44 1 0.005416021 -0.002704723 0.003535726 45 1 -0.007676322 0.000107797 0.003888195 46 6 0.005285812 -0.005280168 -0.005610448 47 6 0.005802878 0.010019667 -0.001633503 48 6 0.000037876 -0.009032221 -0.000470497 49 6 -0.003301243 -0.012116818 -0.003799683 50 6 -0.003436459 0.005054235 -0.006449748 51 1 -0.006373133 0.002182127 0.006310426 52 1 -0.001380156 0.008015215 -0.002869275 53 1 0.005825369 0.006829564 0.005797659 54 1 0.001663472 0.000175199 0.008761746 55 1 0.001580428 0.002905121 -0.009186120 56 8 -0.006443939 -0.004738431 0.004592315 57 8 -0.001483873 -0.007430698 0.010230369 58 8 -0.001222665 0.000584126 -0.001928325 59 1 0.000679195 -0.000500302 0.000161072 60 8 0.000918341 -0.002367732 0.003736896 61 1 -0.001829312 0.002315999 -0.000148188 62 6 -0.002005806 0.026769221 -0.000357623 63 8 -0.004177033 -0.012283992 -0.001867315 64 8 0.009062709 -0.012191146 0.001791962 65 6 0.001529493 0.006431363 0.001262519 66 1 -0.000278109 -0.002238410 0.006628410 67 1 0.006254638 -0.000677312 -0.003469416 68 1 -0.007458382 0.000065236 -0.004620364 69 6 0.008607076 -0.001478752 0.008020643 70 6 0.005874530 0.000282389 -0.011518993 71 6 -0.001596024 0.001696813 0.000234357 72 6 -0.001057790 -0.001733414 0.006664282 73 6 0.003448448 -0.004163860 0.004300761 74 1 -0.007731989 0.002654609 -0.005865954 75 1 0.006847760 -0.004318434 0.002156039 76 1 -0.005948651 -0.000508140 -0.008613549 77 1 0.001346938 0.004454842 -0.007496399 78 1 0.005519843 0.002221801 0.006536431 79 8 -0.001045411 0.000325909 0.002127487 80 8 -0.007811493 -0.000629991 -0.005647755 81 1 -0.000510586 0.001918122 0.003540123 82 8 -0.000252344 0.001181056 0.002967160 83 1 0.000750439 0.001187668 -0.001276485 84 8 0.000607698 0.003464090 0.001954426 85 1 -0.002955829 -0.001921512 -0.000640361 86 6 -0.014617408 -0.029139070 -0.014665715 87 8 -0.000368944 0.003583804 0.006499552 88 8 0.010728324 0.015998519 0.003878019 89 1 0.001507853 0.003457787 0.003201744 ------------------------------------------------------------------- Cartesian Forces: Max 0.029139070 RMS 0.006406553 Leave Link 716 at Sat Mar 29 14:09:42 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 0.025603913 RMS 0.003781463 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 = .37815D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.49D-02 DEPred=-4.29D-02 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 5.0454D-01 1.1194D+00 Trust test= 8.15D-01 RLast= 3.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.00323 0.00457 0.00468 0.00486 Eigenvalues --- 0.00521 0.00527 0.00589 0.00648 0.00654 Eigenvalues --- 0.00917 0.00983 0.01003 0.01020 0.01020 Eigenvalues --- 0.01253 0.01270 0.01279 0.01291 0.01297 Eigenvalues --- 0.01301 0.01342 0.01368 0.01371 0.01417 Eigenvalues --- 0.01435 0.01445 0.01461 0.01469 0.01522 Eigenvalues --- 0.01524 0.01531 0.01559 0.01570 0.01590 Eigenvalues --- 0.01592 0.01621 0.01733 0.01817 0.02177 Eigenvalues --- 0.02208 0.02211 0.02259 0.02290 0.02866 Eigenvalues --- 0.03053 0.03075 0.03264 0.03428 0.03613 Eigenvalues --- 0.04192 0.04296 0.04425 0.04503 0.04516 Eigenvalues --- 0.04530 0.04655 0.04668 0.04756 0.04796 Eigenvalues --- 0.04806 0.04866 0.04879 0.04988 0.05010 Eigenvalues --- 0.05023 0.05185 0.05281 0.05364 0.05408 Eigenvalues --- 0.05510 0.05673 0.05902 0.06072 0.06144 Eigenvalues --- 0.06374 0.06410 0.06510 0.06517 0.06605 Eigenvalues --- 0.06683 0.06732 0.06752 0.06922 0.06958 Eigenvalues --- 0.06979 0.07095 0.07177 0.07198 0.07363 Eigenvalues --- 0.07737 0.08174 0.08450 0.08674 0.09416 Eigenvalues --- 0.09449 0.09461 0.09854 0.10057 0.10253 Eigenvalues --- 0.10268 0.10364 0.10796 0.10808 0.10852 Eigenvalues --- 0.10948 0.11098 0.11132 0.12217 0.12491 Eigenvalues --- 0.12542 0.14728 0.15240 0.15468 0.15523 Eigenvalues --- 0.15903 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 0.16000 0.16000 0.16076 Eigenvalues --- 0.16278 0.16749 0.16791 0.17236 0.17399 Eigenvalues --- 0.17554 0.17767 0.18658 0.18951 0.19176 Eigenvalues --- 0.19306 0.19627 0.19740 0.19809 0.19907 Eigenvalues --- 0.20155 0.20472 0.20795 0.21446 0.23492 Eigenvalues --- 0.24972 0.24974 0.24981 0.24991 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.26100 0.26175 Eigenvalues --- 0.26591 0.26742 0.27085 0.27370 0.27479 Eigenvalues --- 0.27595 0.27827 0.27885 0.27943 0.28174 Eigenvalues --- 0.28397 0.28426 0.28758 0.30152 0.30495 Eigenvalues --- 0.30508 0.30531 0.30615 0.30694 0.30727 Eigenvalues --- 0.30761 0.30812 0.30874 0.30935 0.30983 Eigenvalues --- 0.31030 0.31078 0.31111 0.31140 0.31158 Eigenvalues --- 0.31208 0.31428 0.31487 0.31500 0.31563 Eigenvalues --- 0.31708 0.31776 0.31862 0.31909 0.31929 Eigenvalues --- 0.31939 0.31946 0.32418 0.33508 0.33928 Eigenvalues --- 0.37288 0.38225 0.38300 0.39654 0.40016 Eigenvalues --- 0.40550 0.40690 0.40798 0.40825 0.41034 Eigenvalues --- 0.41422 0.41569 0.42016 0.42280 0.42309 Eigenvalues --- 0.42608 0.42832 0.43496 0.43565 0.43630 Eigenvalues --- 0.43666 0.44107 0.44386 0.44733 0.46076 Eigenvalues --- 0.46868 0.49087 0.52157 0.52656 0.52793 Eigenvalues --- 0.53168 0.53233 0.53356 0.53449 0.53595 Eigenvalues --- 0.53640 0.53744 0.53754 0.54014 0.54127 Eigenvalues --- 0.54356 0.58978 0.87332 0.89566 0.89815 Eigenvalues --- 0.90052 RFO step: Lambda=-3.96152100D-02 EMin= 3.14759143D-03 Quartic linear search produced a step of 0.55698. Iteration 1 RMS(Cart)= 0.24658590 RMS(Int)= 0.01070670 Iteration 2 RMS(Cart)= 0.03953184 RMS(Int)= 0.00039465 Iteration 3 RMS(Cart)= 0.00098678 RMS(Int)= 0.00025962 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00025961 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025961 ITry= 1 IFail=0 DXMaxC= 1.66D+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 2.53584 -0.00140 -0.00467 -0.00100 -0.00579 2.53005 R2 2.60624 -0.00679 -0.00025 -0.01885 -0.01910 2.58714 R3 2.82468 0.00066 0.01081 -0.00172 0.00909 2.83376 R4 2.89946 -0.00106 -0.00376 -0.00577 -0.00926 2.89020 R5 2.09358 -0.00943 -0.01801 -0.03226 -0.05026 2.04332 R6 2.74814 -0.00070 0.01016 -0.00697 0.00323 2.75137 R7 2.66103 -0.01074 0.00065 -0.03284 -0.03219 2.62884 R8 2.91419 0.00017 -0.00182 0.00222 0.00034 2.91454 R9 2.09450 -0.01006 -0.01927 -0.03457 -0.05384 2.04067 R10 2.67234 0.00283 0.00521 0.00667 0.01188 2.68422 R11 2.82712 0.00357 0.00470 0.01382 0.01837 2.84548 R12 2.10859 -0.00881 -0.01561 -0.03121 -0.04681 2.06177 R13 2.69910 0.00480 0.00796 0.01217 0.02013 2.71923 R14 2.06451 -0.00531 -0.00935 -0.01706 -0.02641 2.03811 R15 2.71443 0.00153 0.00346 0.00372 0.00718 2.72161 R16 1.83170 0.00178 0.00257 0.00355 0.00612 1.83782 R17 1.82969 0.00208 0.00323 0.00403 0.00727 1.83696 R18 2.57906 -0.01375 0.00261 -0.03671 -0.03410 2.54495 R19 2.31432 -0.01615 -0.00978 -0.02197 -0.03175 2.28257 R20 2.71233 0.00220 0.01146 0.00268 0.01414 2.72647 R21 2.08677 -0.00619 -0.01309 -0.02007 -0.03316 2.05361 R22 2.08412 -0.00637 -0.01788 -0.01914 -0.03702 2.04710 R23 2.08872 -0.00884 -0.01542 -0.03034 -0.04575 2.04296 R24 2.89724 -0.00044 -0.00009 -0.00209 -0.00223 2.89501 R25 2.11233 -0.00922 -0.01788 -0.03246 -0.05034 2.06200 R26 2.70106 0.00047 0.00065 0.00082 0.00143 2.70249 R27 2.85625 0.00439 0.00264 0.01714 0.01978 2.87603 R28 2.91139 0.00152 -0.00195 0.00756 0.00565 2.91704 R29 2.09731 -0.01008 -0.01954 -0.03478 -0.05432 2.04299 R30 2.67467 0.00016 0.00335 -0.00222 0.00111 2.67579 R31 2.68735 -0.00212 0.00225 -0.00758 -0.00532 2.68203 R32 2.90637 -0.00076 -0.00116 -0.00218 -0.00329 2.90308 R33 2.10551 -0.00782 -0.01447 -0.02719 -0.04166 2.06385 R34 2.67422 0.00101 0.00262 0.00212 0.00474 2.67896 R35 2.92009 -0.00363 0.00072 -0.01475 -0.01402 2.90606 R36 2.09496 -0.00929 -0.01798 -0.03174 -0.04971 2.04524 R37 2.66556 0.00294 0.00318 0.00772 0.01090 2.67645 R38 2.09242 -0.00847 -0.01701 -0.02847 -0.04547 2.04694 R39 2.69381 -0.00162 -0.00056 -0.00502 -0.00558 2.68823 R40 1.83420 0.00170 0.00254 0.00338 0.00592 1.84012 R41 1.83369 0.00128 0.00155 0.00270 0.00425 1.83794 R42 2.55768 -0.00879 -0.00769 -0.01989 -0.02758 2.53010 R43 2.31349 -0.01423 -0.00957 -0.01895 -0.02852 2.28497 R44 2.70987 0.00267 0.00295 0.00762 0.01057 2.72044 R45 2.08559 -0.00686 -0.01340 -0.02268 -0.03608 2.04952 R46 2.08517 -0.00691 -0.01349 -0.02283 -0.03632 2.04884 R47 2.08383 -0.00830 -0.01588 -0.02768 -0.04356 2.04027 R48 2.91365 0.00209 0.00280 0.00856 0.01126 2.92491 R49 2.10634 -0.00920 -0.01709 -0.03228 -0.04937 2.05696 R50 2.70672 0.00152 0.00161 0.00284 0.00422 2.71093 R51 2.86033 0.00538 0.00547 0.02008 0.02555 2.88588 R52 2.93428 0.00119 0.00645 0.00223 0.00897 2.94326 R53 2.09180 -0.00955 -0.01820 -0.03259 -0.05079 2.04101 R54 2.69517 0.00114 0.00933 -0.00197 0.00760 2.70277 R55 2.68544 -0.00391 0.00383 -0.01372 -0.00988 2.67556 R56 2.90859 -0.00188 -0.00278 -0.00552 -0.00842 2.90017 R57 2.09935 -0.00855 -0.01575 -0.02957 -0.04532 2.05403 R58 2.67191 0.00147 0.00185 0.00381 0.00566 2.67757 R59 2.94164 0.00424 0.01197 0.01756 0.02945 2.97110 R60 2.09640 -0.01060 -0.02000 -0.03675 -0.05675 2.03965 R61 2.68107 0.00358 0.00619 0.00870 0.01489 2.69596 R62 2.09364 -0.00891 -0.01690 -0.03043 -0.04733 2.04630 R63 2.70687 -0.00123 0.00314 -0.00523 -0.00209 2.70478 R64 1.83593 0.00083 0.00155 0.00156 0.00311 1.83904 R65 1.83295 0.00132 0.00189 0.00265 0.00454 1.83749 R66 2.56431 -0.00794 -0.00665 -0.01825 -0.02490 2.53941 R67 2.31131 -0.01405 -0.00985 -0.01849 -0.02835 2.28297 R68 2.71401 0.00351 0.00450 0.00978 0.01429 2.72830 R69 2.08523 -0.00690 -0.01350 -0.02280 -0.03630 2.04893 R70 2.08470 -0.00712 -0.01399 -0.02353 -0.03751 2.04719 R71 2.08371 -0.00851 -0.01623 -0.02846 -0.04469 2.03902 R72 2.91263 0.00031 0.00248 0.00168 0.00408 2.91671 R73 2.10321 -0.00984 -0.01766 -0.03467 -0.05233 2.05088 R74 2.69234 0.00470 0.00631 0.01344 0.01979 2.71214 R75 2.87258 0.00599 0.00212 0.02462 0.02674 2.89932 R76 2.93024 0.00275 0.00696 0.00995 0.01705 2.94729 R77 2.09667 -0.00876 -0.01601 -0.03023 -0.04624 2.05043 R78 2.72026 0.00339 0.00719 0.00756 0.01478 2.73504 R79 2.63654 -0.00398 -0.00170 -0.01101 -0.01271 2.62383 R80 2.91062 0.00021 0.00334 -0.00049 0.00287 2.91349 R81 2.09947 -0.00834 -0.01692 -0.02831 -0.04523 2.05424 R82 2.68547 0.00242 0.00380 0.00613 0.00994 2.69540 R83 2.90933 -0.00196 -0.00143 -0.01006 -0.01165 2.89769 R84 2.10054 -0.00978 -0.01821 -0.03409 -0.05230 2.04824 R85 2.66289 0.00305 0.00401 0.00766 0.01167 2.67456 R86 2.09438 -0.00880 -0.01676 -0.03002 -0.04678 2.04759 R87 1.83583 0.00219 0.00085 0.00531 0.00616 1.84199 R88 1.83000 0.00175 0.00217 0.00361 0.00579 1.83579 R89 1.83897 0.00231 0.00228 0.00510 0.00737 1.84635 R90 2.55399 -0.00860 -0.00593 -0.01978 -0.02570 2.52829 R91 2.31149 -0.01741 -0.01011 -0.02369 -0.03380 2.27769 R92 1.84483 0.00329 0.00355 0.00719 0.01073 1.85556 A1 2.14448 0.00273 -0.00749 0.01519 0.00745 2.15193 A2 2.08607 0.00614 -0.01913 0.04091 0.02168 2.10776 A3 2.05079 -0.00878 0.02632 -0.05398 -0.02778 2.02301 A4 1.94959 -0.00129 -0.00385 -0.01392 -0.01816 1.93143 A5 1.94570 -0.00287 -0.00998 -0.01759 -0.02844 1.91727 A6 1.87090 0.00641 -0.00618 0.05617 0.04987 1.92076 A7 1.90377 0.00067 -0.00419 0.00044 -0.00439 1.89938 A8 1.96594 -0.00397 -0.01216 -0.02804 -0.03991 1.92603 A9 1.82455 0.00114 0.03921 0.00394 0.04324 1.86779 A10 1.91929 0.00138 0.00540 -0.00314 0.00201 1.92130 A11 1.89960 -0.00146 -0.00502 -0.01480 -0.02027 1.87933 A12 1.95742 -0.00082 -0.00461 0.00243 -0.00218 1.95524 A13 1.90223 -0.00195 -0.00978 -0.02068 -0.03070 1.87153 A14 1.93548 0.00094 0.00710 0.01494 0.02201 1.95748 A15 1.84755 0.00179 0.00634 0.02052 0.02713 1.87468 A16 1.96259 -0.00137 -0.00140 -0.00952 -0.01122 1.95138 A17 1.87321 -0.00110 -0.00638 -0.01323 -0.01946 1.85375 A18 1.86005 0.00059 0.00402 0.00245 0.00641 1.86645 A19 1.89794 0.00013 0.00054 0.00102 0.00116 1.89910 A20 1.95272 0.00087 -0.00081 0.00571 0.00515 1.95786 A21 1.91538 0.00085 0.00397 0.01334 0.01731 1.93269 A22 2.14940 -0.00297 0.00270 -0.01786 -0.01544 2.13396 A23 2.07906 -0.00189 -0.01025 -0.01180 -0.02193 2.05713 A24 2.05458 0.00485 0.00757 0.02948 0.03717 2.09176 A25 2.01890 0.00246 0.01202 0.00294 0.01515 2.03405 A26 2.04875 -0.00196 0.02082 -0.01868 0.00214 2.05089 A27 1.88388 0.00033 0.00542 -0.00011 0.00531 1.88918 A28 1.88268 0.00132 0.00820 0.00587 0.01406 1.89674 A29 2.18860 -0.02560 0.01158 -0.13373 -0.12271 2.06589 A30 2.08907 0.00366 -0.03347 0.03350 -0.00052 2.08856 A31 2.00430 0.02202 0.02150 0.10345 0.12439 2.12869 A32 2.18597 -0.01205 0.05178 -0.08283 -0.03106 2.15492 A33 1.94273 0.00060 0.00572 0.00038 0.00595 1.94868 A34 1.94319 0.00033 0.01190 -0.00371 0.00799 1.95118 A35 1.81208 0.00301 0.00558 0.02134 0.02671 1.83879 A36 1.92684 -0.00164 -0.00254 -0.01384 -0.01653 1.91031 A37 1.91555 -0.00156 -0.01143 -0.00524 -0.01681 1.89874 A38 1.92039 -0.00052 -0.00896 0.00310 -0.00611 1.91428 A39 1.89714 -0.00022 -0.00159 -0.00480 -0.00629 1.89085 A40 1.93949 -0.00097 -0.00030 -0.00910 -0.00978 1.92971 A41 1.97648 0.00159 0.00402 0.01402 0.01811 1.99458 A42 1.90054 0.00018 0.00104 0.00199 0.00308 1.90361 A43 1.87180 -0.00151 -0.00440 -0.01372 -0.01808 1.85372 A44 1.87606 0.00089 0.00106 0.01124 0.01236 1.88842 A45 1.93582 -0.00070 -0.00606 -0.00989 -0.01631 1.91951 A46 1.99244 -0.00115 -0.00456 -0.00649 -0.01157 1.98087 A47 1.87020 -0.00010 -0.00592 0.00844 0.00210 1.87230 A48 1.82894 -0.00048 -0.00102 -0.00684 -0.00799 1.82095 A49 1.93559 -0.00139 -0.00825 -0.01254 -0.02100 1.91460 A50 1.90157 0.00384 0.02670 0.02708 0.05383 1.95540 A51 1.95471 -0.00022 0.00188 -0.00754 -0.00585 1.94886 A52 1.87126 -0.00052 -0.00039 -0.00902 -0.00960 1.86166 A53 1.93616 0.00033 -0.00490 0.01064 0.00570 1.94187 A54 1.89702 -0.00112 -0.00711 -0.01179 -0.01905 1.87797 A55 1.88222 0.00099 0.00742 0.00948 0.01694 1.89917 A56 1.92238 0.00051 0.00296 0.00790 0.01099 1.93338 A57 1.90710 0.00047 0.00072 0.00681 0.00733 1.91443 A58 1.90546 -0.00156 -0.00619 -0.01969 -0.02589 1.87957 A59 1.95529 0.00181 0.00005 0.02081 0.02085 1.97614 A60 1.92880 -0.00010 0.00017 -0.00865 -0.00853 1.92026 A61 1.92907 -0.00099 0.00391 -0.00378 -0.00014 1.92893 A62 1.83729 0.00033 0.00124 0.00365 0.00504 1.84234 A63 1.93076 -0.00055 -0.00119 -0.00136 -0.00266 1.92810 A64 1.85421 0.00004 0.00139 0.00407 0.00542 1.85963 A65 1.93608 -0.00014 -0.00104 -0.00693 -0.00800 1.92808 A66 1.89322 0.00191 0.00097 0.01366 0.01457 1.90780 A67 1.92338 0.00029 -0.00101 0.00901 0.00812 1.93150 A68 1.92464 -0.00153 0.00104 -0.01846 -0.01745 1.90719 A69 1.98412 -0.00044 -0.00077 -0.00756 -0.00852 1.97560 A70 2.00725 0.00101 0.00240 0.00412 0.00652 2.01377 A71 1.87824 0.00057 0.00354 0.00250 0.00604 1.88428 A72 1.86833 -0.00165 -0.00399 -0.01026 -0.01425 1.85407 A73 1.95963 -0.00385 -0.01081 -0.01493 -0.02574 1.93389 A74 2.20029 -0.00590 -0.01263 -0.02462 -0.03724 2.16304 A75 2.12157 0.00974 0.02344 0.03954 0.06298 2.18456 A76 2.02558 -0.00278 -0.00510 -0.01192 -0.01702 2.00856 A77 1.92475 0.00117 0.00446 0.00623 0.01054 1.93529 A78 1.92406 0.00086 0.00331 0.00444 0.00761 1.93167 A79 1.82152 0.00315 0.00892 0.01967 0.02836 1.84988 A80 1.91286 -0.00164 -0.00575 -0.01053 -0.01637 1.89650 A81 1.93994 -0.00168 -0.00501 -0.00923 -0.01449 1.92546 A82 1.93928 -0.00163 -0.00492 -0.00904 -0.01417 1.92511 A83 1.89872 0.00066 0.00226 0.00104 0.00354 1.90226 A84 1.91658 -0.00127 0.00014 -0.01188 -0.01228 1.90430 A85 1.99158 0.00303 0.00434 0.02919 0.03343 2.02501 A86 1.90385 -0.00029 -0.00403 -0.00611 -0.01022 1.89363 A87 1.88207 -0.00274 -0.00484 -0.02456 -0.02940 1.85267 A88 1.86926 0.00047 0.00168 0.01098 0.01270 1.88196 A89 1.95743 -0.00069 -0.00598 -0.01111 -0.01765 1.93978 A90 1.96149 -0.00083 -0.00703 -0.00511 -0.01331 1.94818 A91 1.89165 0.00139 0.00253 0.01841 0.01958 1.91124 A92 1.83090 -0.00045 -0.00151 -0.00711 -0.00838 1.82252 A93 1.95471 -0.00383 -0.01887 -0.03634 -0.05492 1.89978 A94 1.86609 0.00451 0.03272 0.04212 0.07452 1.94062 A95 1.93043 -0.00030 0.00044 -0.00972 -0.00931 1.92112 A96 1.88283 -0.00021 -0.00103 -0.00317 -0.00467 1.87817 A97 1.95460 0.00106 0.00567 0.01249 0.01825 1.97285 A98 1.89399 -0.00143 -0.00751 -0.01187 -0.01944 1.87455 A99 1.87089 0.00051 0.00141 0.00512 0.00640 1.87730 A100 1.93064 0.00029 0.00069 0.00637 0.00710 1.93774 A101 1.96032 0.00072 0.00249 -0.00423 -0.00200 1.95832 A102 1.89381 -0.00174 -0.00728 -0.01538 -0.02256 1.87125 A103 1.90596 0.00101 -0.00053 0.01317 0.01254 1.91850 A104 1.90655 -0.00005 -0.00024 -0.00374 -0.00424 1.90231 A105 1.95584 -0.00082 0.00225 0.00063 0.00303 1.95886 A106 1.83635 0.00082 0.00301 0.00974 0.01282 1.84917 A107 1.90502 0.00108 -0.00242 0.01565 0.01354 1.91855 A108 1.88954 0.00092 0.01264 0.00499 0.01764 1.90717 A109 1.93345 -0.00119 -0.00762 -0.00809 -0.01577 1.91768 A110 1.91246 -0.00145 -0.00701 -0.01171 -0.01888 1.89358 A111 1.91217 0.00119 0.00477 0.01029 0.01481 1.92698 A112 1.91100 -0.00057 -0.00045 -0.01131 -0.01150 1.89950 A113 1.96314 0.00023 -0.00017 -0.01007 -0.01009 1.95305 A114 2.04499 0.00089 0.01036 0.00015 0.01051 2.05550 A115 1.86393 -0.00028 0.00030 -0.00220 -0.00189 1.86203 A116 1.88478 -0.00024 0.00329 -0.00334 -0.00005 1.88473 A117 1.94708 -0.00359 -0.01146 -0.01358 -0.02510 1.92199 A118 2.22147 -0.00494 -0.00928 -0.02138 -0.03070 2.19077 A119 2.11343 0.00849 0.02074 0.03409 0.05475 2.16819 A120 2.03440 -0.00246 -0.00177 -0.01172 -0.01349 2.02091 A121 1.92190 0.00117 0.00455 0.00638 0.01079 1.93270 A122 1.92307 0.00051 0.00266 0.00214 0.00470 1.92778 A123 1.82018 0.00294 0.00825 0.01826 0.02632 1.84651 A124 1.91530 -0.00133 -0.00505 -0.00832 -0.01343 1.90187 A125 1.94337 -0.00151 -0.00453 -0.00813 -0.01288 1.93049 A126 1.93831 -0.00155 -0.00493 -0.00891 -0.01399 1.92432 A127 1.90640 -0.00128 -0.00257 -0.01282 -0.01537 1.89103 A128 1.97724 -0.00146 -0.00093 -0.00412 -0.00515 1.97209 A129 1.94647 0.00188 0.00263 0.00765 0.01027 1.95675 A130 1.83165 0.00131 0.00399 0.00925 0.01322 1.84488 A131 1.88727 -0.00092 -0.00355 -0.00730 -0.01085 1.87643 A132 1.90940 0.00040 0.00027 0.00689 0.00719 1.91658 A133 1.95571 0.00046 -0.00010 -0.00809 -0.00877 1.94694 A134 1.93780 -0.00275 -0.01050 -0.00827 -0.01899 1.91882 A135 1.95334 -0.00168 -0.00386 -0.00312 -0.00726 1.94608 A136 1.92729 -0.00062 -0.00247 -0.01226 -0.01515 1.91214 A137 1.86328 -0.00129 -0.00895 -0.01031 -0.01935 1.84393 A138 1.82058 0.00630 0.02790 0.04530 0.07333 1.89390 A139 1.95130 0.00171 0.00703 0.00927 0.01642 1.96772 A140 1.89684 -0.00093 -0.00308 -0.01067 -0.01375 1.88309 A141 1.91178 0.00065 0.00222 0.01170 0.01379 1.92557 A142 1.90385 -0.00123 -0.00597 -0.01050 -0.01642 1.88742 A143 1.86825 -0.00046 -0.00056 0.00014 -0.00086 1.86739 A144 1.93209 0.00028 0.00045 0.00026 0.00077 1.93285 A145 1.92390 0.00081 0.00238 0.00055 0.00274 1.92664 A146 1.89558 -0.00251 -0.00943 -0.02481 -0.03422 1.86136 A147 1.97236 0.00106 0.00545 0.00794 0.01340 1.98576 A148 1.90131 0.00038 -0.00016 -0.00168 -0.00209 1.89922 A149 1.93417 -0.00117 -0.00191 0.00029 -0.00162 1.93255 A150 1.83296 0.00138 0.00328 0.01735 0.02078 1.85375 A151 1.87439 0.00314 0.00837 0.02426 0.03297 1.90736 A152 1.93507 -0.00368 -0.00242 -0.02692 -0.02968 1.90538 A153 1.92400 -0.00034 -0.00453 -0.00831 -0.01329 1.91071 A154 1.90939 0.00159 -0.00033 0.01333 0.01292 1.92231 A155 1.90835 -0.00079 -0.00120 0.00198 0.00088 1.90922 A156 1.91213 0.00016 0.00027 -0.00339 -0.00333 1.90880 A157 2.02082 0.00125 0.00796 0.00035 0.00841 2.02923 A158 1.85377 -0.00364 -0.01529 -0.01959 -0.03488 1.81889 A159 1.86893 0.00089 0.00386 0.00476 0.00862 1.87756 A160 1.89422 0.00037 0.00117 0.00220 0.00336 1.89759 A161 2.03441 -0.01188 -0.02919 -0.04790 -0.07709 1.95731 A162 2.17922 -0.00458 -0.01034 -0.01886 -0.02921 2.15001 A163 2.06955 0.01646 0.03953 0.06676 0.10628 2.17583 A164 1.90568 -0.00682 -0.01084 -0.04508 -0.05593 1.84975 D1 -0.00497 -0.00119 0.00433 -0.02826 -0.02392 -0.02889 D2 -3.12785 -0.00062 0.00297 -0.01736 -0.01447 3.14086 D3 3.06985 0.00003 -0.00081 0.00825 0.00789 3.07775 D4 -0.05303 0.00059 -0.00217 0.01915 0.01735 -0.03568 D5 -0.35487 0.00128 -0.00097 0.02611 0.02492 -0.32995 D6 2.85222 -0.00044 0.00541 -0.01307 -0.00719 2.84503 D7 2.66681 0.00255 -0.01526 0.09291 0.07729 2.74411 D8 -0.41902 -0.00002 -0.00456 0.01548 0.01167 -0.40735 D9 -0.53800 0.00410 -0.02108 0.12987 0.10803 -0.42997 D10 2.65935 0.00153 -0.01039 0.05244 0.04241 2.70176 D11 1.15631 -0.00264 -0.01141 -0.06093 -0.07199 1.08433 D12 -0.92631 -0.00019 0.00035 -0.02484 -0.02419 -0.95050 D13 -2.96456 -0.00099 -0.00155 -0.04220 -0.04346 -3.00803 D14 -0.97861 -0.00051 0.00437 -0.03885 -0.03473 -1.01334 D15 -3.06124 0.00194 0.01612 -0.00276 0.01307 -3.04817 D16 1.18369 0.00114 0.01423 -0.02011 -0.00620 1.17749 D17 -2.96548 -0.00403 -0.03379 -0.06638 -0.10002 -3.06550 D18 1.23508 -0.00158 -0.02204 -0.03028 -0.05222 1.18286 D19 -0.80318 -0.00239 -0.02393 -0.04764 -0.07149 -0.87467 D20 0.85117 -0.00118 -0.00471 0.00410 -0.00023 0.85094 D21 -1.30991 0.00195 0.01034 0.03345 0.04384 -1.26607 D22 2.86674 0.00563 0.00531 0.06394 0.06905 2.93579 D23 -2.91822 0.00231 0.01461 0.05686 0.07273 -2.84550 D24 -0.76688 0.00262 -0.00305 0.06068 0.05793 -0.70895 D25 1.29778 0.00207 0.00979 0.04907 0.05732 1.35509 D26 0.62452 0.00255 0.00773 0.04126 0.04918 0.67370 D27 2.71098 0.00118 0.00335 0.02825 0.03188 2.74286 D28 -1.52110 0.00192 0.00686 0.03837 0.04539 -1.47571 D29 2.70554 0.00041 -0.00112 0.00873 0.00786 2.71340 D30 -1.49119 -0.00096 -0.00550 -0.00428 -0.00944 -1.50063 D31 0.55991 -0.00023 -0.00200 0.00584 0.00407 0.56399 D32 -1.55050 0.00195 0.00490 0.02985 0.03464 -1.51586 D33 0.53596 0.00058 0.00052 0.01684 0.01734 0.55330 D34 2.58706 0.00131 0.00403 0.02697 0.03085 2.61791 D35 -0.80931 -0.00119 -0.00501 -0.00887 -0.01402 -0.82333 D36 1.34393 0.00070 0.00391 -0.00015 0.00358 1.34751 D37 -2.87858 -0.00009 -0.00038 -0.00498 -0.00505 -2.88362 D38 -0.15591 -0.00067 -0.00644 -0.00716 -0.01320 -0.16911 D39 2.96722 -0.00129 -0.00530 -0.01832 -0.02344 2.94378 D40 -2.22792 0.00145 0.00202 0.01447 0.01682 -2.21110 D41 0.89521 0.00083 0.00316 0.00331 0.00658 0.90179 D42 1.93678 -0.00026 -0.00281 -0.00663 -0.00921 1.92758 D43 -1.22327 -0.00088 -0.00167 -0.01779 -0.01945 -1.24272 D44 3.07382 -0.00047 -0.00027 -0.00936 -0.00978 3.06404 D45 0.92202 0.00029 -0.00075 -0.00272 -0.00336 0.91866 D46 -1.18637 -0.00102 -0.00360 -0.01685 -0.02040 -1.20676 D47 1.92944 0.00229 -0.00705 0.08525 0.07827 2.00770 D48 -2.30242 0.00429 -0.00571 0.10314 0.09740 -2.20502 D49 -0.21058 0.00240 -0.00419 0.07950 0.07528 -0.13530 D50 0.00975 -0.00085 -0.00997 -0.01980 -0.03085 -0.02111 D51 3.09797 0.00118 -0.02123 0.05277 0.03262 3.13059 D52 -0.93191 0.00029 -0.00285 -0.00060 -0.00345 -0.93536 D53 1.22612 -0.00117 0.00633 -0.02099 -0.01475 1.21137 D54 -2.99152 0.00011 0.00465 -0.00684 -0.00209 -2.99361 D55 3.05027 0.00108 0.00482 0.01532 0.02014 3.07042 D56 1.02304 0.00023 0.00324 0.00321 0.00650 1.02954 D57 -1.08551 0.00073 0.00197 0.01181 0.01374 -1.07176 D58 0.95908 0.00160 0.00473 0.02150 0.02621 0.98529 D59 -1.06816 0.00074 0.00316 0.00939 0.01257 -1.05558 D60 3.10648 0.00124 0.00188 0.01798 0.01981 3.12629 D61 -1.15459 0.00003 0.00074 0.00362 0.00437 -1.15022 D62 3.10136 -0.00083 -0.00084 -0.00849 -0.00927 3.09209 D63 0.99281 -0.00033 -0.00211 0.00010 -0.00203 0.99078 D64 1.04094 0.00081 0.00424 0.01770 0.02195 1.06289 D65 -1.04824 0.00156 0.00572 0.02794 0.03371 -1.01453 D66 -3.07062 0.00277 0.00979 0.03706 0.04681 -3.02381 D67 2.94144 -0.00010 0.00024 -0.00393 -0.00365 2.93779 D68 -0.26230 0.00008 0.00118 -0.00260 -0.00135 -0.26365 D69 -1.24890 -0.00043 -0.00225 -0.01067 -0.01293 -1.26183 D70 1.83055 -0.00025 -0.00131 -0.00934 -0.01064 1.81991 D71 0.79236 -0.00055 -0.00274 -0.00965 -0.01245 0.77991 D72 -2.41138 -0.00036 -0.00180 -0.00832 -0.01016 -2.42154 D73 2.89124 -0.00063 -0.00333 -0.00006 -0.00331 2.88793 D74 0.81179 0.00120 0.00454 0.02448 0.02904 0.84083 D75 -1.28787 0.00071 0.00403 0.01429 0.01834 -1.26953 D76 0.83009 0.00126 0.00554 0.02015 0.02556 0.85565 D77 -1.24936 0.00309 0.01341 0.04469 0.05791 -1.19145 D78 2.93417 0.00260 0.01290 0.03450 0.04721 2.98138 D79 -1.27703 -0.00280 -0.02114 -0.01591 -0.03688 -1.31391 D80 2.92671 -0.00097 -0.01327 0.00863 -0.00453 2.92218 D81 0.82705 -0.00146 -0.01378 -0.00157 -0.01523 0.81182 D82 -0.91389 -0.00251 -0.00742 -0.03928 -0.04669 -0.96058 D83 -3.03514 -0.00064 0.00359 -0.01848 -0.01478 -3.04992 D84 1.17568 -0.00064 0.00093 -0.01345 -0.01243 1.16326 D85 -2.93625 0.00244 0.02285 0.03898 0.06205 -2.87420 D86 -0.82119 0.00071 0.00639 0.02480 0.03149 -0.78970 D87 1.18313 0.00158 0.01612 0.02528 0.04089 1.22401 D88 -0.86512 0.00071 -0.00031 0.01018 0.00982 -0.85530 D89 1.24618 -0.00008 -0.00350 -0.00836 -0.01187 1.23431 D90 -3.00895 0.00042 -0.00582 -0.00392 -0.00993 -3.01888 D91 1.19909 -0.00079 -0.00423 -0.01304 -0.01715 1.18194 D92 -2.97280 -0.00158 -0.00742 -0.03159 -0.03884 -3.01163 D93 -0.94473 -0.00108 -0.00974 -0.02714 -0.03690 -0.98164 D94 -3.00025 -0.00024 -0.00039 -0.00481 -0.00523 -3.00548 D95 -0.88895 -0.00103 -0.00358 -0.02336 -0.02692 -0.91587 D96 1.13911 -0.00053 -0.00590 -0.01891 -0.02498 1.11413 D97 0.67146 -0.00030 -0.00220 -0.00252 -0.00476 0.66670 D98 2.81797 0.00029 0.00199 0.00114 0.00309 2.82106 D99 -1.39754 -0.00018 -0.00055 -0.00301 -0.00348 -1.40102 D100 -1.09852 -0.00143 -0.00499 -0.02490 -0.02992 -1.12844 D101 0.97762 -0.00107 -0.00514 -0.01722 -0.02236 0.95527 D102 3.08539 -0.00045 -0.00514 -0.00880 -0.01401 3.07139 D103 3.08763 0.00025 0.00210 0.00047 0.00257 3.09020 D104 -1.11942 0.00061 0.00196 0.00816 0.01014 -1.10928 D105 0.98836 0.00124 0.00196 0.01657 0.01848 1.00684 D106 1.06086 0.00050 -0.00184 0.00347 0.00160 1.06246 D107 3.13701 0.00086 -0.00199 0.01115 0.00916 -3.13702 D108 -1.03841 0.00149 -0.00199 0.01957 0.01751 -1.02090 D109 1.15104 0.00184 0.00796 0.03860 0.04655 1.19759 D110 -0.98029 0.00069 0.00423 0.01806 0.02225 -0.95804 D111 -3.06326 0.00113 0.00129 0.02820 0.02954 -3.03372 D112 2.11528 0.00388 0.00847 0.08846 0.09679 2.21206 D113 -2.08722 0.00329 0.00604 0.08624 0.09233 -1.99489 D114 0.00836 0.00245 0.00896 0.07064 0.07969 0.08805 D115 3.12750 -0.00046 -0.00125 -0.00570 -0.00699 3.12051 D116 0.04486 -0.00003 -0.00077 -0.00447 -0.00520 0.03966 D117 -1.07563 0.00036 0.00106 0.00291 0.00411 -1.07152 D118 1.03897 -0.00035 -0.00107 -0.00327 -0.00445 1.03451 D119 3.12270 -0.00005 -0.00024 -0.00053 -0.00080 3.12189 D120 -2.78480 0.00050 0.00856 -0.00552 0.00294 -2.78185 D121 1.43199 -0.00041 -0.00125 -0.01397 -0.01521 1.41678 D122 -0.66492 0.00045 0.00065 0.00079 0.00152 -0.66340 D123 1.41594 0.00120 0.01200 0.00833 0.02041 1.43634 D124 -0.65046 0.00029 0.00219 -0.00012 0.00225 -0.64821 D125 -2.74737 0.00115 0.00410 0.01464 0.01899 -2.72839 D126 -0.68267 -0.00054 0.00684 -0.01696 -0.01008 -0.69275 D127 -2.74907 -0.00145 -0.00297 -0.02540 -0.02823 -2.77730 D128 1.43720 -0.00058 -0.00107 -0.01064 -0.01150 1.42570 D129 1.27834 0.00208 0.01016 0.03200 0.04246 1.32081 D130 -0.80097 0.00221 0.00975 0.04153 0.05138 -0.74958 D131 -2.83349 0.00533 0.01664 0.06766 0.08440 -2.74909 D132 2.81526 -0.00076 -0.00369 -0.01463 -0.01819 2.79707 D133 -0.37902 -0.00126 -0.00290 -0.03261 -0.03510 -0.41412 D134 -1.35652 0.00007 -0.00147 -0.01208 -0.01379 -1.37031 D135 1.73238 -0.00043 -0.00067 -0.03005 -0.03070 1.70168 D136 0.69036 -0.00143 -0.00780 -0.02608 -0.03417 0.65618 D137 -2.50393 -0.00193 -0.00700 -0.04405 -0.05108 -2.55501 D138 1.62752 -0.00106 -0.00608 -0.01787 -0.02368 1.60384 D139 -0.44143 0.00097 0.00342 0.00399 0.00760 -0.43383 D140 -2.56998 0.00008 -0.00031 -0.00972 -0.00983 -2.57981 D141 -0.43028 0.00055 0.00497 0.00225 0.00713 -0.42315 D142 -2.49924 0.00258 0.01446 0.02411 0.03842 -2.46082 D143 1.65539 0.00169 0.01074 0.01040 0.02099 1.67638 D144 -2.48872 -0.00542 -0.03271 -0.05851 -0.09106 -2.57978 D145 1.72551 -0.00339 -0.02321 -0.03666 -0.05977 1.66574 D146 -0.40305 -0.00428 -0.02694 -0.05037 -0.07720 -0.48025 D147 -0.66889 -0.00266 -0.01091 -0.03037 -0.04138 -0.71027 D148 -2.80018 -0.00105 0.00161 -0.00920 -0.00740 -2.80759 D149 1.40461 0.00144 0.00864 0.01607 0.02502 1.42964 D150 -2.40421 0.00163 0.01766 0.01153 0.03036 -2.37385 D151 -0.23564 -0.00085 -0.00145 -0.01406 -0.01441 -0.25005 D152 1.76068 -0.00075 0.00671 -0.01687 -0.01241 1.74826 D153 0.97144 0.00138 0.00615 0.02580 0.03205 1.00349 D154 3.08090 0.00060 0.00249 0.00799 0.01064 3.09154 D155 -1.20942 0.00118 0.00188 0.01820 0.02012 -1.18930 D156 3.03359 0.00008 0.00055 0.00911 0.00982 3.04341 D157 -1.14013 -0.00070 -0.00311 -0.00870 -0.01159 -1.15173 D158 0.85274 -0.00012 -0.00372 0.00151 -0.00211 0.85062 D159 -1.16399 -0.00006 -0.00195 0.01306 0.01118 -1.15281 D160 0.94548 -0.00084 -0.00561 -0.00474 -0.01024 0.93524 D161 2.93834 -0.00027 -0.00622 0.00546 -0.00076 2.93759 D162 1.19826 0.00009 0.00020 0.00457 0.00467 1.20293 D163 -2.96462 0.00070 0.00508 0.00355 0.00875 -2.95587 D164 -0.90269 -0.00056 -0.00274 -0.00418 -0.00694 -0.90963 D165 -2.48874 -0.00236 -0.00865 -0.03881 -0.04728 -2.53602 D166 -0.41276 -0.00135 -0.00805 -0.02370 -0.03159 -0.44435 D167 1.68487 -0.00113 -0.00680 -0.02527 -0.03185 1.65302 D168 1.69233 -0.00061 -0.00092 -0.01416 -0.01498 1.67735 D169 -2.51488 0.00040 -0.00032 0.00095 0.00071 -2.51416 D170 -0.41725 0.00062 0.00092 -0.00062 0.00045 -0.41680 D171 -0.33557 -0.00111 -0.00579 -0.02416 -0.02988 -0.36545 D172 1.74041 -0.00010 -0.00519 -0.00906 -0.01419 1.72622 D173 -2.44515 0.00012 -0.00394 -0.01062 -0.01445 -2.45960 D174 1.43802 0.00227 0.00997 0.03950 0.04936 1.48738 D175 -0.74544 0.00117 0.00556 0.03477 0.04035 -0.70510 D176 -2.81535 0.00116 0.00284 0.03299 0.03592 -2.77943 D177 2.52493 0.00155 0.00211 0.04896 0.05127 2.57620 D178 -1.67311 0.00330 0.00546 0.06459 0.06958 -1.60352 D179 0.44734 0.00082 0.00107 0.03680 0.03814 0.48548 D180 -3.10100 -0.00104 -0.00220 -0.02165 -0.02426 -3.12526 D181 0.08955 -0.00014 -0.00199 -0.00314 -0.00471 0.08484 D182 -1.12285 0.00049 0.00168 0.00640 0.00821 -1.11464 D183 0.99229 -0.00007 0.00006 0.00156 0.00155 0.99385 D184 3.07363 0.00002 0.00018 0.00244 0.00255 3.07618 D185 -2.70325 -0.00056 0.00504 0.00349 0.00863 -2.69462 D186 1.47844 0.00110 0.00322 0.01392 0.01704 1.49548 D187 -0.61563 0.00042 0.00382 0.00875 0.01265 -0.60298 D188 1.54518 -0.00047 0.00231 0.00286 0.00528 1.55045 D189 -0.55632 0.00119 0.00049 0.01330 0.01368 -0.54263 D190 -2.65039 0.00051 0.00109 0.00812 0.00929 -2.64110 D191 -0.61819 -0.00136 0.00061 -0.00915 -0.00845 -0.62665 D192 -2.71969 0.00030 -0.00122 0.00128 -0.00005 -2.71974 D193 1.46942 -0.00038 -0.00062 -0.00389 -0.00444 1.46498 D194 -0.52217 -0.00184 -0.00188 -0.01388 -0.01576 -0.53793 D195 -2.60047 -0.00032 -0.00081 -0.00196 -0.00267 -2.60314 D196 1.66131 -0.00013 0.00110 -0.00153 -0.00045 1.66086 D197 2.37692 0.00037 0.00078 0.01111 0.01198 2.38890 D198 -0.76175 0.00049 0.00374 0.01246 0.01616 -0.74559 D199 -1.80992 -0.00067 -0.00308 -0.00479 -0.00778 -1.81770 D200 1.33460 -0.00054 -0.00012 -0.00344 -0.00360 1.33100 D201 0.17572 0.00060 -0.00011 0.00578 0.00568 0.18141 D202 -2.96294 0.00073 0.00285 0.00713 0.00986 -2.95308 D203 1.66754 -0.00164 -0.00764 -0.03086 -0.03847 1.62907 D204 -0.43488 -0.00056 -0.00262 -0.01651 -0.01905 -0.45393 D205 -2.54775 -0.00072 -0.00263 -0.01736 -0.01977 -2.56752 D206 -0.49661 0.00089 0.00372 -0.00269 0.00082 -0.49579 D207 -2.59903 0.00198 0.00875 0.01165 0.02024 -2.57880 D208 1.57128 0.00181 0.00874 0.01081 0.01952 1.59080 D209 -2.52317 -0.00415 -0.02203 -0.05193 -0.07390 -2.59707 D210 1.65760 -0.00307 -0.01700 -0.03758 -0.05449 1.60311 D211 -0.45527 -0.00323 -0.01702 -0.03842 -0.05521 -0.51047 D212 1.09385 -0.00076 -0.00500 0.00097 -0.00377 1.09008 D213 -1.08640 0.00109 0.00477 0.02634 0.03101 -1.05539 D214 -3.08243 -0.00044 0.00173 0.02003 0.02187 -3.06056 D215 1.10987 -0.00130 -0.00233 -0.02535 -0.02741 1.08246 D216 -3.02751 -0.00264 -0.01111 -0.04429 -0.05514 -3.08265 D217 -0.98663 -0.00097 -0.00470 -0.04154 -0.04677 -1.03339 D218 -0.52764 0.00044 0.00215 0.01129 0.01354 -0.51410 D219 1.55414 -0.00015 -0.00242 -0.00560 -0.00782 1.54633 D220 -2.70255 0.00057 -0.00115 0.00460 0.00344 -2.69911 D221 1.57069 -0.00046 -0.00116 -0.00316 -0.00430 1.56640 D222 -2.63071 -0.00105 -0.00572 -0.02005 -0.02565 -2.65636 D223 -0.60423 -0.00033 -0.00445 -0.00984 -0.01439 -0.61862 D224 -2.62126 -0.00108 -0.00427 -0.00856 -0.01278 -2.63404 D225 -0.53948 -0.00166 -0.00883 -0.02545 -0.03414 -0.57362 D226 1.48701 -0.00094 -0.00756 -0.01525 -0.02288 1.46413 D227 1.30053 -0.00123 -0.00652 -0.01419 -0.02079 1.27974 D228 -2.86390 0.00094 0.00288 0.00382 0.00679 -2.85710 D229 -0.79087 -0.00067 -0.00441 -0.00861 -0.01304 -0.80391 D230 -0.98996 -0.00317 -0.01224 -0.03643 -0.04848 -1.03844 D231 1.07406 -0.00055 -0.00361 -0.01458 -0.01822 1.05584 D232 -3.11737 -0.00044 -0.00512 -0.00607 -0.01125 -3.12862 D233 -3.06826 -0.00083 -0.00204 -0.00541 -0.00724 -3.07549 D234 -1.00423 0.00180 0.00659 0.01643 0.02302 -0.98121 D235 1.08752 0.00190 0.00509 0.02494 0.02999 1.11751 D236 1.20670 -0.00206 -0.00484 -0.02553 -0.03021 1.17649 D237 -3.01246 0.00056 0.00378 -0.00369 0.00004 -3.01241 D238 -0.92070 0.00067 0.00228 0.00482 0.00701 -0.91369 D239 0.90530 0.00244 0.00985 0.04403 0.05379 0.95908 D240 -1.26401 0.00149 0.00412 0.03713 0.04124 -1.22278 D241 2.96866 0.00083 0.00339 0.02910 0.03259 3.00126 D242 0.01113 0.00018 0.00164 0.00301 0.00484 0.01597 D243 -3.13320 0.00003 -0.00107 0.00161 0.00035 -3.13285 Item Value Threshold Converged? Maximum Force 0.025604 0.000450 NO RMS Force 0.003781 0.000300 NO Maximum Displacement 1.659962 0.001800 NO RMS Displacement 0.273680 0.001200 NO Predicted change in Energy=-2.625976D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 14:09:42 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 -7.658286 0.393681 0.721380 2 6 0 -5.690807 -0.129248 -0.555786 3 6 0 -6.455319 0.256756 -1.822935 4 6 0 -7.936121 -0.154739 -1.694071 5 6 0 -8.460864 0.073365 -0.301252 6 1 0 -6.036758 -0.307379 -2.643111 7 1 0 -8.490135 0.480208 -2.387099 8 1 0 -9.519912 0.005602 -0.108825 9 1 0 -5.706756 -1.200812 -0.412071 10 8 0 -6.299303 0.509271 0.602597 11 8 0 -4.379618 0.329315 -0.631482 12 8 0 -6.307441 1.634463 -2.135463 13 1 0 -6.457381 2.148587 -1.323667 14 8 0 -8.023235 -1.536008 -2.087892 15 1 0 -8.935218 -1.842406 -1.948822 16 6 0 -8.225374 0.693123 2.076900 17 8 0 -7.425082 0.551745 3.150786 18 8 0 -9.371548 1.060742 2.177535 19 6 0 -6.056361 0.102729 3.069457 20 1 0 -5.974677 -0.839747 2.534631 21 1 0 -5.418180 0.840945 2.599075 22 1 0 -5.743730 -0.049545 4.093092 23 6 0 -2.356189 -1.031926 -0.500060 24 6 0 -1.050781 0.914963 -0.888224 25 6 0 -1.961068 1.781829 0.007721 26 6 0 -2.751314 0.926330 1.009555 27 6 0 -3.419912 -0.247324 0.274428 28 1 0 -1.609535 -1.390920 0.210056 29 1 0 -2.682371 2.266115 -0.654071 30 1 0 -2.052028 0.552225 1.746039 31 1 0 -3.915737 -0.885251 0.995898 32 1 0 -0.708082 1.492609 -1.735374 33 8 0 -1.717059 -0.192911 -1.465844 34 8 0 0.060195 0.516450 -0.100031 35 8 0 -1.208960 2.746778 0.723910 36 1 0 -0.507210 3.077691 0.135493 37 8 0 -3.712522 1.666821 1.740108 38 1 0 -4.399998 1.923944 1.101975 39 6 0 -2.886782 -2.264456 -1.218123 40 8 0 -1.972778 -2.750398 -2.067260 41 8 0 -3.964088 -2.765267 -0.993070 42 6 0 -2.370364 -3.937416 -2.778139 43 1 0 -2.567926 -4.752180 -2.090101 44 1 0 -3.264655 -3.752223 -3.362467 45 1 0 -1.543979 -4.186462 -3.426782 46 6 0 2.457624 0.765719 -0.432012 47 6 0 3.629880 -1.045661 0.557423 48 6 0 2.842256 -1.925942 -0.457747 49 6 0 1.363060 -1.517201 -0.472638 50 6 0 1.170119 0.002524 -0.826385 51 1 0 3.199759 0.638311 -1.218035 52 1 0 2.891902 -2.954267 -0.109126 53 1 0 0.873266 -2.117699 -1.223949 54 1 0 0.988051 0.093489 -1.889944 55 1 0 3.662913 -1.509951 1.532035 56 8 0 2.980464 0.208665 0.782197 57 8 0 4.954796 -0.860172 0.093950 58 8 0 3.329952 -1.814510 -1.783406 59 1 0 4.207682 -2.234687 -1.794489 60 8 0 0.750178 -1.864750 0.767881 61 1 0 0.912883 -1.140881 1.396385 62 6 0 2.308132 2.271912 -0.229050 63 8 0 3.330921 2.743358 0.504047 64 8 0 1.444934 2.963411 -0.715063 65 6 0 3.299934 4.158444 0.788645 66 1 0 3.380173 4.735734 -0.125622 67 1 0 2.378176 4.423159 1.292510 68 1 0 4.145056 4.347172 1.432384 69 6 0 7.266386 -1.559321 0.334310 70 6 0 7.439798 0.665806 -0.671566 71 6 0 6.747729 1.370932 0.535208 72 6 0 6.330929 0.383470 1.643449 73 6 0 6.017989 -0.992348 1.043050 74 1 0 7.875951 -2.070212 1.072723 75 1 0 5.851555 1.862771 0.165531 76 1 0 7.179991 0.288896 2.310494 77 1 0 5.714725 -1.668717 1.833374 78 1 0 6.726582 0.417632 -1.450696 79 8 0 8.106497 -0.538191 -0.223637 80 8 0 8.379398 1.492187 -1.273305 81 1 0 9.036879 1.656865 -0.572794 82 8 0 7.633746 2.316621 1.131118 83 1 0 7.696239 3.078372 0.531487 84 8 0 5.252720 0.840011 2.438530 85 1 0 4.502638 1.061018 1.852741 86 6 0 6.900732 -2.581666 -0.749682 87 8 0 7.615270 -2.408859 -1.867528 88 8 0 6.059030 -3.431035 -0.598477 89 1 0 8.218230 -1.654683 -1.689122 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1328399 0.0224907 0.0208652 Leave Link 202 at Sat Mar 29 14:09:42 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 7742.2721283506 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 Sat Mar 29 14:09:42 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= 1.08D-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= 715 715 716 716 716 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 14:09:45 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 Sat Mar 29 14:09:45 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= -0.005510 0.002673 -0.004366 Rot= 0.999997 -0.002387 -0.000636 -0.000021 Ang= -0.28 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= -2856.87349351369 Leave Link 401 at Sat Mar 29 14:09:50 2014, MaxMem= 1048576000 cpu: 44.7 (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= 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= -2856.66439926249 DIIS: error= 7.52D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.66439926249 IErMin= 1 ErrMin= 7.52D-03 ErrMax= 7.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-01 BMatP= 1.56D-01 IDIUse=3 WtCom= 9.25D-01 WtEn= 7.52D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.401 Goal= None Shift= 0.000 GapD= 1.401 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.78D-04 MaxDP=5.27D-02 OVMax= 5.97D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 7.76D-04 CP: 9.96D-01 E= -2856.94578837191 Delta-E= -0.281389109421 Rises=F Damp=F DIIS: error= 2.18D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94578837191 IErMin= 2 ErrMin= 2.18D-03 ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-03 BMatP= 1.56D-01 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02 Coeff-Com: -0.179D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.175D-01 0.102D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.12D-04 MaxDP=2.45D-02 DE=-2.81D-01 OVMax= 4.17D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 2.07D-04 CP: 9.95D-01 1.06D+00 E= -2856.94071357904 Delta-E= 0.005074792873 Rises=F Damp=F DIIS: error= 4.11D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.94578837191 IErMin= 2 ErrMin= 2.18D-03 ErrMax= 4.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-02 BMatP= 5.67D-03 IDIUse=3 WtCom= 1.35D-01 WtEn= 8.65D-01 Coeff-Com: -0.452D-01 0.660D+00 0.385D+00 Coeff-En: 0.000D+00 0.652D+00 0.348D+00 Coeff: -0.610D-02 0.653D+00 0.353D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.29D-04 MaxDP=1.93D-02 DE= 5.07D-03 OVMax= 3.11D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 4.94D-05 CP: 9.96D-01 1.08D+00 4.31D-01 E= -2856.95175196545 Delta-E= -0.011038386412 Rises=F Damp=F DIIS: error= 9.28D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95175196545 IErMin= 4 ErrMin= 9.28D-04 ErrMax= 9.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-04 BMatP= 5.67D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.28D-03 Coeff-Com: -0.225D-01 0.257D+00 0.181D+00 0.585D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.223D-01 0.254D+00 0.179D+00 0.589D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.84D-05 MaxDP=5.11D-03 DE=-1.10D-02 OVMax= 5.90D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.28D-05 CP: 9.96D-01 1.08D+00 4.55D-01 6.88D-01 E= -2856.95193723963 Delta-E= -0.000185274179 Rises=F Damp=F DIIS: error= 5.20D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95193723963 IErMin= 5 ErrMin= 5.20D-04 ErrMax= 5.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 3.25D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.20D-03 Coeff-Com: -0.760D-02 0.693D-01 0.603D-01 0.388D+00 0.490D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.259D+00 0.741D+00 Coeff: -0.756D-02 0.690D-01 0.600D-01 0.388D+00 0.491D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=2.15D-03 DE=-1.85D-04 OVMax= 2.17D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 6.59D-06 CP: 9.96D-01 1.09D+00 4.56D-01 8.05D-01 6.34D-01 E= -2856.95202141966 Delta-E= -0.000084180034 Rises=F Damp=F DIIS: error= 5.66D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95202141966 IErMin= 6 ErrMin= 5.66D-05 ErrMax= 5.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-06 BMatP= 1.17D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-02 0.724D-02 0.114D-01 0.135D+00 0.242D+00 0.605D+00 Coeff: -0.144D-02 0.724D-02 0.114D-01 0.135D+00 0.242D+00 0.605D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=4.42D-04 DE=-8.42D-05 OVMax= 8.66D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.95220802599 Delta-E= -0.000186606332 Rises=F Damp=F DIIS: error= 6.30D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95220802599 IErMin= 1 ErrMin= 6.30D-05 ErrMax= 6.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-06 BMatP= 7.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=4.42D-04 DE=-1.87D-04 OVMax= 1.38D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.31D-05 CP: 1.00D+00 E= -2856.95221096033 Delta-E= -0.000002934337 Rises=F Damp=F DIIS: error= 5.77D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95221096033 IErMin= 2 ErrMin= 5.77D-05 ErrMax= 5.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-06 BMatP= 7.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D+00 0.588D+00 Coeff: 0.412D+00 0.588D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.51D-06 MaxDP=7.59D-04 DE=-2.93D-06 OVMax= 1.73D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 4.48D-06 CP: 1.00D+00 9.77D-01 E= -2856.95221208361 Delta-E= -0.000001123281 Rises=F Damp=F DIIS: error= 5.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.95221208361 IErMin= 3 ErrMin= 5.48D-05 ErrMax= 5.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-06 BMatP= 4.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.630D-02 0.461D+00 0.532D+00 Coeff: 0.630D-02 0.461D+00 0.532D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.21D-06 MaxDP=3.65D-04 DE=-1.12D-06 OVMax= 8.35D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.67D-07 CP: 1.00D+00 9.97D-01 5.34D-01 E= -2856.95221526489 Delta-E= -0.000003181278 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95221526489 IErMin= 4 ErrMin= 1.31D-05 ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 3.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-02 0.274D+00 0.332D+00 0.399D+00 Coeff: -0.488D-02 0.274D+00 0.332D+00 0.399D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.54D-07 MaxDP=5.56D-05 DE=-3.18D-06 OVMax= 7.35D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.67D-07 CP: 1.00D+00 9.98D-01 5.43D-01 4.54D-01 E= -2856.95221534367 Delta-E= -0.000000078777 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95221534367 IErMin= 5 ErrMin= 2.43D-06 ErrMax= 2.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-09 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-02 0.147D+00 0.180D+00 0.246D+00 0.430D+00 Coeff: -0.325D-02 0.147D+00 0.180D+00 0.246D+00 0.430D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.33D-08 MaxDP=1.45D-05 DE=-7.88D-08 OVMax= 1.92D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 6.48D-08 CP: 1.00D+00 9.98D-01 5.44D-01 4.75D-01 6.98D-01 E= -2856.95221534655 Delta-E= -0.000000002887 Rises=F Damp=F DIIS: error= 4.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95221534655 IErMin= 6 ErrMin= 4.88D-07 ErrMax= 4.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 4.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.801D-03 0.270D-01 0.338D-01 0.568D-01 0.220D+00 0.663D+00 Coeff: -0.801D-03 0.270D-01 0.338D-01 0.568D-01 0.220D+00 0.663D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=2.84D-06 DE=-2.89D-09 OVMax= 4.90D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.86D-08 CP: 1.00D+00 9.98D-01 5.44D-01 4.82D-01 7.51D-01 CP: 8.33D-01 E= -2856.95221534669 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95221534669 IErMin= 7 ErrMin= 1.67D-07 ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-11 BMatP= 2.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.820D-04-0.993D-03-0.700D-03 0.457D-02 0.702D-01 0.353D+00 Coeff-Com: 0.574D+00 Coeff: -0.820D-04-0.993D-03-0.700D-03 0.457D-02 0.702D-01 0.353D+00 Coeff: 0.574D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.90D-09 MaxDP=6.39D-07 DE=-1.36D-10 OVMax= 1.29D-06 SCF Done: E(RB3LYP) = -2856.95221535 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0085 KE= 2.832905874613D+03 PE=-2.217755517798D+04 EE= 8.745424959672D+03 Leave Link 502 at Sat Mar 29 14:13:09 2014, MaxMem= 1048576000 cpu: 1583.6 (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 Sat Mar 29 14:13:10 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 Sat Mar 29 14:13:10 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 14:14:05 2014, MaxMem= 1048576000 cpu: 441.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.34898626D+00-3.94382380D-02-9.38620524D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001787215 -0.001846564 -0.004789730 2 6 0.002119688 0.006056363 -0.002846750 3 6 -0.001009081 0.004305071 0.006092813 4 6 0.000120411 -0.004888046 0.005649216 5 6 0.003475606 -0.000785643 -0.004864362 6 1 0.004196592 -0.002137225 -0.008174372 7 1 -0.003019767 0.002010986 -0.005027294 8 1 -0.004460025 0.000598058 0.000583268 9 1 -0.004268991 -0.009159281 0.002576848 10 8 0.001305996 0.004943427 -0.011962697 11 8 -0.003723535 -0.000236520 -0.000939567 12 8 -0.001608379 -0.001846858 0.001725687 13 1 -0.000336596 -0.001734437 -0.000720492 14 8 0.001210465 0.002185283 -0.000121453 15 1 0.001705527 0.001903827 0.000887443 16 6 0.012026321 -0.000028114 -0.002938588 17 8 -0.006802187 0.002321315 0.001277827 18 8 -0.004985125 -0.000732266 0.008059049 19 6 -0.000951147 0.000168112 0.006148850 20 1 -0.000959961 -0.004324766 -0.000833666 21 1 0.000045573 -0.000944550 0.005154031 22 1 -0.001015871 -0.000533381 0.008908615 23 6 -0.002501089 0.004470768 -0.002796613 24 6 -0.000622145 -0.008027446 0.008521016 25 6 0.003666999 0.002395794 0.004255294 26 6 -0.001850687 0.001534835 -0.003928231 27 6 0.003594408 0.003793829 -0.005276783 28 1 0.004590495 -0.002271463 0.004692724 29 1 -0.003476387 0.001729242 -0.004614480 30 1 0.004795981 -0.004195644 0.005581322 31 1 -0.003304592 -0.005420656 0.003911641 32 1 0.003684507 0.004950820 -0.007706716 33 8 0.001068713 0.004022679 0.002165659 34 8 -0.001096000 0.000635309 -0.001863083 35 8 -0.001825943 -0.000633951 -0.001600520 36 1 -0.000227652 -0.000804991 0.001278746 37 8 0.004689316 0.004883071 -0.004171640 38 1 -0.000546721 0.000264127 -0.000679919 39 6 0.005597180 0.007282122 0.001562376 40 8 -0.002100729 -0.003054216 -0.001865842 41 8 -0.005993418 -0.005220300 -0.000344834 42 6 -0.000367028 0.001596766 0.001563389 43 1 -0.000665957 -0.003669591 0.004804003 44 1 -0.004900765 0.002189012 -0.002894659 45 1 0.006191322 -0.000525290 -0.003809423 46 6 -0.005109797 0.000414146 0.004916410 47 6 0.002908382 0.002413100 -0.005139366 48 6 0.001165406 0.006835434 -0.000208955 49 6 0.000709904 0.004647787 0.006057460 50 6 0.002229714 -0.001073051 0.008791297 51 1 0.003151632 -0.001564100 -0.006119094 52 1 0.001422551 -0.006366194 0.001607823 53 1 -0.005970155 -0.004124134 -0.005614373 54 1 0.001051582 0.001675809 -0.007517911 55 1 -0.002321968 -0.003808729 0.007630899 56 8 0.003360079 -0.005544463 -0.001271254 57 8 -0.005233041 -0.002115938 -0.004933122 58 8 0.001142520 0.000554505 0.000825342 59 1 -0.000414656 0.000988440 0.000243209 60 8 0.003453965 0.000742825 -0.000433777 61 1 -0.000943113 0.000526678 -0.001963852 62 6 0.004732990 -0.007649473 0.001993157 63 8 -0.001668371 0.003766152 0.001308391 64 8 -0.005739001 0.004995836 -0.003602274 65 6 -0.001143756 -0.002485999 -0.001787166 66 1 0.000493032 0.002010550 -0.005774514 67 1 -0.005614268 0.000358074 0.002863795 68 1 0.006213363 -0.000257225 0.004321552 69 6 -0.008881708 0.008748011 -0.000668841 70 6 -0.003712010 0.003109117 0.004643077 71 6 0.004419453 -0.002571736 0.002092499 72 6 -0.006796636 0.000522195 -0.002206402 73 6 0.003008736 0.006841804 -0.004479640 74 1 0.004314497 -0.002257401 0.005175544 75 1 -0.004575963 0.003949392 -0.003240862 76 1 0.005926411 -0.001172604 0.005434860 77 1 -0.001561592 -0.005426851 0.005027032 78 1 -0.006401099 -0.002798674 -0.002720746 79 8 0.005963945 0.002040692 -0.000233677 80 8 0.002947771 -0.007675583 0.004791683 81 1 0.001270585 0.003842413 -0.000190331 82 8 0.000859562 -0.000421969 -0.001242426 83 1 -0.001042326 -0.000858779 0.000545454 84 8 0.003709921 0.002747185 -0.001684002 85 1 0.000138287 -0.001508575 0.000483118 86 6 0.005148518 0.009058669 -0.001414297 87 8 -0.003106719 -0.007554820 -0.004055260 88 8 -0.003987223 -0.006273849 -0.002312925 89 1 0.001228061 0.001501717 -0.000565641 ------------------------------------------------------------------- Cartesian Forces: Max 0.012026321 RMS 0.003996799 Leave Link 716 at Sat Mar 29 14:14:05 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 0.067172146 RMS 0.006247570 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 = .62476D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.07D-03 DEPred=-2.63D-02 R= 1.93D-01 Trust test= 1.93D-01 RLast= 6.78D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00319 0.00321 0.00463 0.00471 0.00503 Eigenvalues --- 0.00512 0.00527 0.00579 0.00647 0.00654 Eigenvalues --- 0.00971 0.01007 0.01041 0.01049 0.01060 Eigenvalues --- 0.01269 0.01271 0.01279 0.01299 0.01315 Eigenvalues --- 0.01321 0.01350 0.01371 0.01417 0.01433 Eigenvalues --- 0.01457 0.01463 0.01467 0.01501 0.01524 Eigenvalues --- 0.01526 0.01529 0.01531 0.01570 0.01591 Eigenvalues --- 0.01614 0.01675 0.01735 0.01835 0.02176 Eigenvalues --- 0.02210 0.02223 0.02259 0.02300 0.02851 Eigenvalues --- 0.03032 0.03065 0.03227 0.03407 0.03715 Eigenvalues --- 0.04276 0.04346 0.04367 0.04426 0.04436 Eigenvalues --- 0.04492 0.04559 0.04694 0.04756 0.04801 Eigenvalues --- 0.04825 0.04843 0.04931 0.04979 0.05054 Eigenvalues --- 0.05167 0.05195 0.05271 0.05400 0.05450 Eigenvalues --- 0.05465 0.05689 0.05906 0.05951 0.06009 Eigenvalues --- 0.06352 0.06386 0.06483 0.06554 0.06563 Eigenvalues --- 0.06649 0.06688 0.06766 0.06819 0.06899 Eigenvalues --- 0.06977 0.07009 0.07107 0.07183 0.07258 Eigenvalues --- 0.07546 0.08131 0.08481 0.08905 0.09264 Eigenvalues --- 0.09301 0.09368 0.09642 0.10001 0.10156 Eigenvalues --- 0.10182 0.10477 0.10596 0.10629 0.10673 Eigenvalues --- 0.10846 0.11177 0.11199 0.12355 0.12397 Eigenvalues --- 0.12803 0.14780 0.15133 0.15384 0.15735 Eigenvalues --- 0.15938 0.15998 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 0.16023 0.16277 Eigenvalues --- 0.16508 0.16813 0.16901 0.17264 0.17473 Eigenvalues --- 0.17584 0.17884 0.18885 0.19335 0.19490 Eigenvalues --- 0.19649 0.19806 0.19883 0.20030 0.20129 Eigenvalues --- 0.20383 0.20919 0.21248 0.22329 0.23598 Eigenvalues --- 0.24966 0.24980 0.24994 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25572 0.26156 0.26211 Eigenvalues --- 0.26584 0.26809 0.27107 0.27462 0.27521 Eigenvalues --- 0.27621 0.27802 0.27917 0.27962 0.28164 Eigenvalues --- 0.28383 0.28494 0.28766 0.30149 0.30496 Eigenvalues --- 0.30530 0.30612 0.30692 0.30727 0.30761 Eigenvalues --- 0.30805 0.30872 0.30931 0.30969 0.31014 Eigenvalues --- 0.31055 0.31089 0.31119 0.31140 0.31158 Eigenvalues --- 0.31211 0.31482 0.31494 0.31545 0.31669 Eigenvalues --- 0.31774 0.31843 0.31905 0.31929 0.31939 Eigenvalues --- 0.31946 0.32151 0.32414 0.33508 0.34045 Eigenvalues --- 0.37673 0.38241 0.38300 0.39647 0.40535 Eigenvalues --- 0.40671 0.40792 0.40837 0.41002 0.41114 Eigenvalues --- 0.41565 0.41833 0.42086 0.42278 0.42552 Eigenvalues --- 0.42825 0.43237 0.43506 0.43591 0.43660 Eigenvalues --- 0.44048 0.44356 0.44635 0.44922 0.46185 Eigenvalues --- 0.46901 0.51267 0.52148 0.52634 0.52797 Eigenvalues --- 0.53167 0.53241 0.53366 0.53430 0.53602 Eigenvalues --- 0.53742 0.53753 0.53857 0.54035 0.54135 Eigenvalues --- 0.54393 0.77567 0.88679 0.89632 0.89875 Eigenvalues --- 0.90053 RFO step: Lambda=-1.66835542D-02 EMin= 3.19445298D-03 Quartic linear search produced a step of -0.41820. Iteration 1 RMS(Cart)= 0.19734613 RMS(Int)= 0.00473214 Iteration 2 RMS(Cart)= 0.01500817 RMS(Int)= 0.00012618 Iteration 3 RMS(Cart)= 0.00010975 RMS(Int)= 0.00011996 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011996 ITry= 1 IFail=0 DXMaxC= 9.04D-01 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 2.53005 0.00526 0.00242 0.00659 0.00906 2.53912 R2 2.58714 0.00958 0.00799 -0.00331 0.00473 2.59186 R3 2.83376 0.02350 -0.00380 0.03178 0.02798 2.86175 R4 2.89020 -0.00132 0.00387 -0.00709 -0.00335 2.88685 R5 2.04332 0.00948 0.02102 -0.00686 0.01416 2.05748 R6 2.75137 0.00779 -0.00135 0.00161 0.00031 2.75167 R7 2.62884 0.00307 0.01346 -0.02305 -0.00959 2.61925 R8 2.91454 -0.00592 -0.00014 -0.01183 -0.01199 2.90254 R9 2.04067 0.00895 0.02251 -0.00929 0.01323 2.05390 R10 2.68422 -0.00390 -0.00497 -0.00029 -0.00526 2.67896 R11 2.84548 -0.00440 -0.00768 0.00383 -0.00384 2.84165 R12 2.06177 0.00590 0.01958 -0.01231 0.00726 2.06904 R13 2.71923 -0.00431 -0.00842 0.00289 -0.00553 2.71370 R14 2.03811 0.00445 0.01104 -0.00510 0.00595 2.04405 R15 2.72161 -0.00090 -0.00300 0.00114 -0.00187 2.71975 R16 1.83782 -0.00147 -0.00256 0.00091 -0.00165 1.83617 R17 1.83696 -0.00207 -0.00304 0.00059 -0.00245 1.83451 R18 2.54495 0.01107 0.01426 -0.01887 -0.00461 2.54034 R19 2.28257 0.00518 0.01328 -0.01242 0.00086 2.28343 R20 2.72647 -0.00207 -0.00591 -0.00281 -0.00873 2.71774 R21 2.05361 0.00409 0.01387 -0.00699 0.00687 2.06048 R22 2.04710 -0.00285 0.01548 -0.01638 -0.00090 2.04620 R23 2.04296 0.00822 0.01913 -0.00815 0.01099 2.05395 R24 2.89501 -0.00165 0.00093 -0.00227 -0.00128 2.89373 R25 2.06200 0.00694 0.02105 -0.01093 0.01012 2.07211 R26 2.70249 0.00069 -0.00060 0.00012 -0.00048 2.70200 R27 2.87603 0.00238 -0.00827 0.01742 0.00915 2.88518 R28 2.91704 -0.00001 -0.00236 0.00428 0.00186 2.91890 R29 2.04299 0.00985 0.02272 -0.00782 0.01490 2.05789 R30 2.67579 -0.00455 -0.00047 -0.00944 -0.00991 2.66588 R31 2.68203 -0.00465 0.00223 -0.01231 -0.01009 2.67195 R32 2.90308 0.00020 0.00138 0.00048 0.00185 2.90493 R33 2.06385 0.00586 0.01742 -0.00939 0.00803 2.07188 R34 2.67896 -0.00223 -0.00198 -0.00149 -0.00348 2.67549 R35 2.90606 0.00480 0.00586 -0.00150 0.00437 2.91043 R36 2.04524 0.00835 0.02079 -0.00829 0.01250 2.05775 R37 2.67645 -0.00262 -0.00456 0.00250 -0.00206 2.67439 R38 2.04694 0.00731 0.01902 -0.00760 0.01142 2.05836 R39 2.68823 -0.00173 0.00233 -0.00612 -0.00379 2.68444 R40 1.84012 -0.00121 -0.00248 0.00102 -0.00145 1.83867 R41 1.83794 0.00090 -0.00178 0.00274 0.00096 1.83891 R42 2.53010 0.00139 0.01153 -0.01302 -0.00149 2.52861 R43 2.28497 0.00744 0.01193 -0.00876 0.00317 2.28814 R44 2.72044 0.00043 -0.00442 0.00611 0.00169 2.72213 R45 2.04952 0.00593 0.01509 -0.00612 0.00897 2.05848 R46 2.04884 0.00598 0.01519 -0.00615 0.00904 2.05789 R47 2.04027 0.00715 0.01822 -0.00767 0.01055 2.05081 R48 2.92491 -0.00633 -0.00471 -0.00491 -0.00957 2.91534 R49 2.05696 0.00675 0.02065 -0.01141 0.00924 2.06620 R50 2.71093 0.00155 -0.00176 0.00394 0.00226 2.71319 R51 2.88588 0.00090 -0.01068 0.01679 0.00611 2.89198 R52 2.94326 -0.00304 -0.00375 -0.00490 -0.00875 2.93451 R53 2.04101 0.00845 0.02124 -0.00882 0.01242 2.05343 R54 2.70277 -0.00433 -0.00318 -0.00835 -0.01159 2.69118 R55 2.67556 -0.00514 0.00413 -0.01815 -0.01401 2.66154 R56 2.90017 0.00147 0.00352 -0.00175 0.00179 2.90195 R57 2.05403 0.00660 0.01895 -0.00989 0.00906 2.06310 R58 2.67757 -0.00063 -0.00237 0.00195 -0.00042 2.67716 R59 2.97110 -0.00184 -0.01232 0.00802 -0.00429 2.96681 R60 2.03965 0.00891 0.02373 -0.01091 0.01282 2.05247 R61 2.69596 -0.00347 -0.00623 0.00159 -0.00463 2.69132 R62 2.04630 0.00735 0.01979 -0.00916 0.01063 2.05694 R63 2.70478 0.00089 0.00087 -0.00378 -0.00291 2.70187 R64 1.83904 -0.00080 -0.00130 0.00015 -0.00115 1.83790 R65 1.83749 -0.00103 -0.00190 0.00073 -0.00116 1.83632 R66 2.53941 0.00039 0.01041 -0.01292 -0.00250 2.53690 R67 2.28297 0.00841 0.01185 -0.00779 0.00406 2.28703 R68 2.72830 -0.00044 -0.00597 0.00643 0.00045 2.72875 R69 2.04893 0.00598 0.01518 -0.00612 0.00906 2.05799 R70 2.04719 0.00619 0.01569 -0.00625 0.00943 2.05662 R71 2.03902 0.00740 0.01869 -0.00781 0.01088 2.04990 R72 2.91671 -0.00302 -0.00171 -0.00419 -0.00591 2.91081 R73 2.05088 0.00701 0.02188 -0.01287 0.00902 2.05990 R74 2.71214 -0.00149 -0.00828 0.00753 -0.00080 2.71133 R75 2.89932 0.00825 -0.01118 0.03373 0.02255 2.92187 R76 2.94729 -0.00320 -0.00713 0.00012 -0.00702 2.94026 R77 2.05043 0.00680 0.01934 -0.01008 0.00926 2.05968 R78 2.73504 -0.00249 -0.00618 0.00123 -0.00495 2.73008 R79 2.62383 -0.00142 0.00532 -0.01013 -0.00482 2.61901 R80 2.91349 -0.00104 -0.00120 -0.00303 -0.00420 2.90929 R81 2.05424 0.00666 0.01892 -0.00845 0.01047 2.06471 R82 2.69540 -0.00126 -0.00415 0.00264 -0.00151 2.69389 R83 2.89769 0.00226 0.00487 -0.00307 0.00186 2.89955 R84 2.04824 0.00809 0.02187 -0.01048 0.01139 2.05962 R85 2.67456 -0.00321 -0.00488 0.00162 -0.00326 2.67130 R86 2.04759 0.00749 0.01956 -0.00862 0.01094 2.05854 R87 1.84199 0.00137 -0.00258 0.00543 0.00285 1.84484 R88 1.83579 -0.00108 -0.00242 0.00142 -0.00100 1.83478 R89 1.84635 -0.00074 -0.00308 0.00290 -0.00018 1.84617 R90 2.52829 0.00208 0.01075 -0.01262 -0.00187 2.52641 R91 2.27769 0.00692 0.01414 -0.01270 0.00143 2.27912 R92 1.85556 0.00180 -0.00449 0.00684 0.00235 1.85792 A1 2.15193 -0.00894 -0.00312 -0.00106 -0.00414 2.14780 A2 2.10776 -0.03036 -0.00907 -0.02460 -0.03360 2.07415 A3 2.02301 0.03918 0.01162 0.02583 0.03751 2.06051 A4 1.93143 0.00307 0.00759 -0.00681 0.00090 1.93233 A5 1.91727 0.00283 0.01189 -0.00801 0.00401 1.92128 A6 1.92076 -0.01742 -0.02085 0.00535 -0.01539 1.90538 A7 1.89938 -0.00480 0.00184 -0.02036 -0.01820 1.88118 A8 1.92603 0.00498 0.01669 -0.00541 0.01106 1.93709 A9 1.86779 0.01175 -0.01808 0.03621 0.01818 1.88597 A10 1.92130 0.00055 -0.00084 -0.00741 -0.00830 1.91300 A11 1.87933 0.00127 0.00848 -0.00586 0.00292 1.88226 A12 1.95524 -0.00088 0.00091 0.00212 0.00290 1.95814 A13 1.87153 -0.00073 0.01284 -0.00939 0.00355 1.87508 A14 1.95748 0.00002 -0.00920 0.00352 -0.00555 1.95193 A15 1.87468 -0.00018 -0.01135 0.01672 0.00524 1.87992 A16 1.95138 0.00097 0.00469 -0.01612 -0.01140 1.93998 A17 1.85375 0.00016 0.00814 -0.00877 -0.00066 1.85309 A18 1.86645 -0.00169 -0.00268 -0.00239 -0.00497 1.86148 A19 1.89910 0.00107 -0.00048 0.00660 0.00636 1.90545 A20 1.95786 -0.00047 -0.00215 0.00810 0.00571 1.96357 A21 1.93269 -0.00004 -0.00724 0.01162 0.00433 1.93702 A22 2.13396 0.00770 0.00646 0.00238 0.00880 2.14276 A23 2.05713 -0.00383 0.00917 -0.01665 -0.00746 2.04967 A24 2.09176 -0.00384 -0.01555 0.01434 -0.00119 2.09057 A25 2.03405 -0.00192 -0.00634 -0.01093 -0.01726 2.01679 A26 2.05089 0.01493 -0.00090 0.00955 0.00865 2.05955 A27 1.88918 -0.00213 -0.00222 -0.00818 -0.01040 1.87878 A28 1.89674 -0.00293 -0.00588 -0.00619 -0.01207 1.88468 A29 2.06589 0.06717 0.05132 0.02040 0.07096 2.13685 A30 2.08856 -0.02514 0.00022 -0.01555 -0.01609 2.07247 A31 2.12869 -0.04194 -0.05202 -0.00435 -0.05712 2.07157 A32 2.15492 0.06131 0.01299 0.04226 0.05525 2.21017 A33 1.94868 -0.00021 -0.00249 -0.00053 -0.00302 1.94565 A34 1.95118 0.00384 -0.00334 0.00661 0.00329 1.95446 A35 1.83879 -0.00727 -0.01117 -0.00801 -0.01916 1.81963 A36 1.91031 0.00300 0.00691 0.00258 0.00950 1.91980 A37 1.89874 0.00085 0.00703 -0.00176 0.00525 1.90399 A38 1.91428 -0.00064 0.00256 0.00056 0.00317 1.91745 A39 1.89085 0.00122 0.00263 -0.00371 -0.00115 1.88970 A40 1.92971 0.00149 0.00409 0.00016 0.00429 1.93400 A41 1.99458 -0.00446 -0.00757 -0.00039 -0.00792 1.98666 A42 1.90361 -0.00062 -0.00129 -0.00031 -0.00160 1.90201 A43 1.85372 0.00112 0.00756 -0.00890 -0.00140 1.85233 A44 1.88842 0.00132 -0.00517 0.01271 0.00759 1.89601 A45 1.91951 -0.00032 0.00682 -0.00466 0.00228 1.92178 A46 1.98087 0.00041 0.00484 -0.01371 -0.00892 1.97195 A47 1.87230 0.00151 -0.00088 0.01484 0.01410 1.88641 A48 1.82095 0.00055 0.00334 -0.00395 -0.00050 1.82046 A49 1.91460 0.00017 0.00878 -0.00502 0.00367 1.91826 A50 1.95540 -0.00236 -0.02251 0.01151 -0.01087 1.94453 A51 1.94886 -0.00091 0.00245 -0.00835 -0.00602 1.94284 A52 1.86166 -0.00034 0.00401 -0.01525 -0.01119 1.85047 A53 1.94187 0.00114 -0.00239 0.01638 0.01413 1.95599 A54 1.87797 0.00126 0.00797 -0.00582 0.00220 1.88017 A55 1.89917 -0.00122 -0.00709 0.00226 -0.00477 1.89440 A56 1.93338 0.00011 -0.00460 0.00999 0.00534 1.93872 A57 1.91443 0.00148 -0.00307 0.01256 0.00945 1.92388 A58 1.87957 0.00031 0.01083 -0.01631 -0.00541 1.87416 A59 1.97614 -0.00598 -0.00872 -0.00428 -0.01303 1.96311 A60 1.92026 -0.00154 0.00357 -0.01551 -0.01193 1.90834 A61 1.92893 0.00411 0.00006 0.01059 0.01090 1.93983 A62 1.84234 0.00151 -0.00211 0.01122 0.00901 1.85134 A63 1.92810 -0.00009 0.00111 -0.00119 0.00001 1.92811 A64 1.85963 0.00134 -0.00226 0.00669 0.00447 1.86410 A65 1.92808 -0.00140 0.00335 -0.01320 -0.00992 1.91816 A66 1.90780 -0.00331 -0.00609 0.00629 0.00005 1.90784 A67 1.93150 -0.00062 -0.00340 -0.00291 -0.00635 1.92515 A68 1.90719 0.00417 0.00730 0.00497 0.01236 1.91955 A69 1.97560 0.00018 0.00356 -0.01301 -0.00968 1.96591 A70 2.01377 -0.00067 -0.00273 0.00151 -0.00122 2.01256 A71 1.88428 0.00068 -0.00253 0.00325 0.00072 1.88500 A72 1.85407 -0.00018 0.00596 -0.00841 -0.00244 1.85163 A73 1.93389 0.00410 0.01077 -0.00156 0.00921 1.94309 A74 2.16304 0.00115 0.01558 -0.01525 0.00033 2.16337 A75 2.18456 -0.00524 -0.02634 0.01685 -0.00949 2.17507 A76 2.00856 0.00145 0.00712 -0.00581 0.00130 2.00986 A77 1.93529 -0.00142 -0.00441 -0.00028 -0.00465 1.93064 A78 1.93167 -0.00111 -0.00318 -0.00053 -0.00368 1.92800 A79 1.84988 -0.00160 -0.01186 0.00965 -0.00215 1.84774 A80 1.89650 0.00148 0.00684 -0.00310 0.00376 1.90026 A81 1.92546 0.00132 0.00606 -0.00286 0.00327 1.92873 A82 1.92511 0.00128 0.00592 -0.00269 0.00330 1.92841 A83 1.90226 0.00064 -0.00148 -0.00398 -0.00559 1.89668 A84 1.90430 -0.00039 0.00514 -0.01329 -0.00798 1.89632 A85 2.02501 -0.00674 -0.01398 0.00643 -0.00749 2.01752 A86 1.89363 -0.00050 0.00427 -0.00275 0.00148 1.89511 A87 1.85267 0.00209 0.01229 -0.01415 -0.00196 1.85071 A88 1.88196 0.00523 -0.00531 0.02748 0.02219 1.90416 A89 1.93978 -0.00078 0.00738 -0.00795 -0.00038 1.93939 A90 1.94818 0.00094 0.00557 -0.00528 0.00064 1.94882 A91 1.91124 -0.00201 -0.00819 0.00668 -0.00107 1.91017 A92 1.82252 0.00013 0.00350 -0.00310 0.00034 1.82286 A93 1.89978 0.00322 0.02297 -0.01039 0.01244 1.91222 A94 1.94062 -0.00130 -0.03117 0.01934 -0.01167 1.92895 A95 1.92112 -0.00048 0.00389 -0.01186 -0.00803 1.91309 A96 1.87817 -0.00034 0.00195 -0.00349 -0.00131 1.87686 A97 1.97285 -0.00077 -0.00763 0.00322 -0.00445 1.96840 A98 1.87455 0.00115 0.00813 -0.00135 0.00681 1.88136 A99 1.87730 0.00035 -0.00268 0.00425 0.00157 1.87887 A100 1.93774 0.00020 -0.00297 0.00880 0.00578 1.94352 A101 1.95832 -0.00236 0.00084 -0.01309 -0.01225 1.94607 A102 1.87125 0.00198 0.00943 -0.00181 0.00758 1.87883 A103 1.91850 0.00005 -0.00525 0.00965 0.00439 1.92289 A104 1.90231 -0.00026 0.00177 -0.00392 -0.00197 1.90033 A105 1.95886 0.00094 -0.00127 -0.00156 -0.00286 1.95601 A106 1.84917 -0.00016 -0.00536 0.01199 0.00654 1.85570 A107 1.91855 -0.00322 -0.00566 0.00421 -0.00150 1.91705 A108 1.90717 0.00151 -0.00738 0.00532 -0.00205 1.90512 A109 1.91768 0.00137 0.00660 0.00226 0.00887 1.92654 A110 1.89358 0.00183 0.00790 -0.00700 0.00087 1.89445 A111 1.92698 -0.00086 -0.00619 0.00264 -0.00345 1.92353 A112 1.89950 -0.00057 0.00481 -0.00762 -0.00286 1.89664 A113 1.95305 -0.00092 0.00422 -0.01359 -0.00951 1.94355 A114 2.05550 0.00087 -0.00440 -0.00063 -0.00502 2.05048 A115 1.86203 -0.00012 0.00079 -0.00237 -0.00158 1.86045 A116 1.88473 -0.00215 0.00002 -0.01046 -0.01044 1.87429 A117 1.92199 0.00614 0.01049 0.00362 0.01411 1.93610 A118 2.19077 -0.00290 0.01284 -0.02179 -0.00896 2.18181 A119 2.16819 -0.00321 -0.02290 0.01682 -0.00607 2.16211 A120 2.02091 0.00012 0.00564 -0.00917 -0.00353 2.01738 A121 1.93270 -0.00143 -0.00451 -0.00019 -0.00467 1.92803 A122 1.92778 -0.00108 -0.00197 -0.00225 -0.00419 1.92359 A123 1.84651 -0.00186 -0.01101 0.00782 -0.00313 1.84338 A124 1.90187 0.00143 0.00562 -0.00152 0.00411 1.90598 A125 1.93049 0.00145 0.00539 -0.00158 0.00387 1.93436 A126 1.92432 0.00141 0.00585 -0.00214 0.00375 1.92807 A127 1.89103 -0.00002 0.00643 -0.01484 -0.00837 1.88266 A128 1.97209 0.00148 0.00215 -0.00127 0.00084 1.97293 A129 1.95675 -0.00242 -0.00430 0.00317 -0.00117 1.95558 A130 1.84488 -0.00146 -0.00553 0.00271 -0.00284 1.84204 A131 1.87643 0.00116 0.00454 -0.00195 0.00257 1.87899 A132 1.91658 0.00131 -0.00301 0.01151 0.00855 1.92513 A133 1.94694 -0.00151 0.00367 -0.01011 -0.00623 1.94071 A134 1.91882 0.00375 0.00794 0.00011 0.00806 1.92687 A135 1.94608 0.00057 0.00304 0.00086 0.00404 1.95012 A136 1.91214 -0.00022 0.00634 -0.01314 -0.00656 1.90557 A137 1.84393 0.00273 0.00809 0.00796 0.01604 1.85997 A138 1.89390 -0.00557 -0.03066 0.01493 -0.01576 1.87815 A139 1.96772 -0.00138 -0.00687 0.00046 -0.00648 1.96124 A140 1.88309 0.00014 0.00575 -0.00999 -0.00419 1.87890 A141 1.92557 -0.00019 -0.00577 0.00898 0.00324 1.92881 A142 1.88742 0.00099 0.00687 -0.00121 0.00561 1.89304 A143 1.86739 0.00082 0.00036 0.00223 0.00278 1.87017 A144 1.93285 -0.00038 -0.00032 -0.00052 -0.00088 1.93198 A145 1.92664 -0.00177 -0.00115 -0.00260 -0.00376 1.92288 A146 1.86136 0.00141 0.01431 -0.01958 -0.00530 1.85606 A147 1.98576 -0.00152 -0.00560 0.00176 -0.00379 1.98197 A148 1.89922 -0.00026 0.00087 -0.00478 -0.00380 1.89542 A149 1.93255 0.00302 0.00068 0.01091 0.01157 1.94412 A150 1.85375 -0.00086 -0.00869 0.01328 0.00451 1.85826 A151 1.90736 -0.00456 -0.01379 0.00429 -0.00968 1.89768 A152 1.90538 0.00412 0.01241 -0.00720 0.00534 1.91072 A153 1.91071 0.00017 0.00556 -0.00740 -0.00168 1.90903 A154 1.92231 0.00062 -0.00540 0.01197 0.00662 1.92893 A155 1.90922 0.00015 -0.00037 0.00023 -0.00018 1.90904 A156 1.90880 -0.00050 0.00139 -0.00199 -0.00049 1.90831 A157 2.02923 -0.00385 -0.00352 -0.01558 -0.01915 2.01009 A158 1.81889 0.00550 0.01459 0.00405 0.01864 1.83752 A159 1.87756 -0.00128 -0.00361 -0.00086 -0.00447 1.87309 A160 1.89759 -0.00017 -0.00141 0.00108 -0.00033 1.89726 A161 1.95731 0.01104 0.03224 -0.01066 0.02153 1.97884 A162 2.15001 -0.00146 0.01221 -0.01625 -0.00408 2.14593 A163 2.17583 -0.00957 -0.04445 0.02702 -0.01747 2.15836 A164 1.84975 0.00160 0.02339 -0.03155 -0.00816 1.84159 D1 -0.02889 0.00421 0.01000 0.00303 0.01305 -0.01584 D2 3.14086 0.00268 0.00605 0.00005 0.00609 -3.13623 D3 3.07775 0.00055 -0.00330 0.00965 0.00638 3.08413 D4 -0.03568 -0.00098 -0.00725 0.00667 -0.00059 -0.03627 D5 -0.32995 -0.00351 -0.01042 0.00489 -0.00534 -0.33529 D6 2.84503 0.00122 0.00301 -0.00053 0.00259 2.84762 D7 2.74411 -0.01212 -0.03232 -0.09942 -0.13180 2.61230 D8 -0.40735 -0.00243 -0.00488 -0.04325 -0.04815 -0.45551 D9 -0.42997 -0.01632 -0.04518 -0.09370 -0.13886 -0.56882 D10 2.70176 -0.00664 -0.01774 -0.03753 -0.05521 2.64655 D11 1.08433 -0.00132 0.03011 -0.08470 -0.05480 1.02952 D12 -0.95050 -0.00146 0.01012 -0.06617 -0.05621 -1.00671 D13 -3.00803 -0.00153 0.01818 -0.08415 -0.06616 -3.07419 D14 -1.01334 0.00087 0.01452 -0.04986 -0.03534 -1.04868 D15 -3.04817 0.00072 -0.00547 -0.03132 -0.03675 -3.08492 D16 1.17749 0.00066 0.00259 -0.04931 -0.04670 1.13079 D17 -3.06550 -0.00475 0.04183 -0.09246 -0.05066 -3.11617 D18 1.18286 -0.00490 0.02184 -0.07392 -0.05207 1.13078 D19 -0.87467 -0.00497 0.02990 -0.09191 -0.06202 -0.93669 D20 0.85094 0.00147 0.00010 0.01639 0.01631 0.86725 D21 -1.26607 -0.00104 -0.01833 0.04254 0.02413 -1.24194 D22 2.93579 -0.01096 -0.02888 0.03963 0.01083 2.94663 D23 -2.84550 -0.00223 -0.03041 0.01262 -0.01845 -2.86394 D24 -0.70895 -0.00673 -0.02423 0.00403 -0.02035 -0.72930 D25 1.35509 -0.00287 -0.02397 -0.00212 -0.02527 1.32982 D26 0.67370 -0.00221 -0.02057 0.04797 0.02717 0.70086 D27 2.74286 -0.00029 -0.01333 0.04172 0.02821 2.77107 D28 -1.47571 -0.00109 -0.01898 0.04957 0.03043 -1.44528 D29 2.71340 -0.00082 -0.00329 0.03172 0.02822 2.74162 D30 -1.50063 0.00110 0.00395 0.02547 0.02927 -1.47136 D31 0.56399 0.00030 -0.00170 0.03332 0.03149 0.59548 D32 -1.51586 -0.00148 -0.01448 0.04823 0.03366 -1.48220 D33 0.55330 0.00044 -0.00725 0.04198 0.03471 0.58801 D34 2.61791 -0.00036 -0.01290 0.04983 0.03693 2.65484 D35 -0.82333 0.00007 0.00586 -0.00643 -0.00042 -0.82375 D36 1.34751 0.00013 -0.00150 -0.01192 -0.01341 1.33410 D37 -2.88362 -0.00087 0.00211 -0.01095 -0.00899 -2.89261 D38 -0.16911 -0.00043 0.00552 -0.02868 -0.02338 -0.19249 D39 2.94378 0.00114 0.00980 -0.02613 -0.01635 2.92743 D40 -2.21110 -0.00186 -0.00703 -0.01259 -0.01981 -2.23091 D41 0.90179 -0.00030 -0.00275 -0.01004 -0.01278 0.88900 D42 1.92758 -0.00224 0.00385 -0.03743 -0.03380 1.89378 D43 -1.24272 -0.00068 0.00813 -0.03488 -0.02677 -1.26949 D44 3.06404 -0.00022 0.00409 -0.02294 -0.01886 3.04518 D45 0.91866 0.00001 0.00141 -0.00627 -0.00481 0.91385 D46 -1.20676 -0.00100 0.00853 -0.02871 -0.02022 -1.22699 D47 2.00770 -0.00904 -0.03273 -0.04975 -0.08241 1.92529 D48 -2.20502 -0.01227 -0.04073 -0.03893 -0.07971 -2.28474 D49 -0.13530 -0.00724 -0.03148 -0.03621 -0.06771 -0.20301 D50 -0.02111 -0.00474 0.01290 -0.07518 -0.06236 -0.08346 D51 3.13059 -0.01478 -0.01364 -0.13265 -0.14621 2.98438 D52 -0.93536 -0.00136 0.00144 0.01421 0.01566 -0.91970 D53 1.21137 0.00521 0.00617 0.02203 0.02825 1.23961 D54 -2.99361 0.00207 0.00087 0.02136 0.02217 -2.97144 D55 3.07042 0.00107 -0.00842 0.03185 0.02338 3.09380 D56 1.02954 0.00147 -0.00272 0.02066 0.01790 1.04745 D57 -1.07176 -0.00119 -0.00575 0.01228 0.00655 -1.06521 D58 0.98529 0.00019 -0.01096 0.03443 0.02351 1.00880 D59 -1.05558 0.00059 -0.00526 0.02324 0.01803 -1.03755 D60 3.12629 -0.00207 -0.00829 0.01486 0.00668 3.13297 D61 -1.15022 0.00056 -0.00183 0.01785 0.01600 -1.13422 D62 3.09209 0.00096 0.00388 0.00666 0.01052 3.10262 D63 0.99078 -0.00170 0.00085 -0.00172 -0.00083 0.98995 D64 1.06289 0.00257 -0.00918 0.03037 0.02107 1.08395 D65 -1.01453 0.00056 -0.01410 0.03502 0.02089 -0.99364 D66 -3.02381 -0.00114 -0.01958 0.03889 0.01931 -3.00450 D67 2.93779 -0.00013 0.00152 -0.00949 -0.00802 2.92978 D68 -0.26365 -0.00016 0.00056 -0.00805 -0.00754 -0.27120 D69 -1.26183 -0.00048 0.00541 -0.02040 -0.01499 -1.27682 D70 1.81991 -0.00051 0.00445 -0.01896 -0.01452 1.80540 D71 0.77991 0.00003 0.00521 -0.01909 -0.01382 0.76608 D72 -2.42154 0.00000 0.00425 -0.01765 -0.01335 -2.43489 D73 2.88793 0.00082 0.00138 0.02069 0.02201 2.90994 D74 0.84083 0.00000 -0.01214 0.04140 0.02920 0.87002 D75 -1.26953 -0.00058 -0.00767 0.02933 0.02161 -1.24792 D76 0.85565 0.00010 -0.01069 0.03729 0.02665 0.88231 D77 -1.19145 -0.00073 -0.02422 0.05800 0.03384 -1.15761 D78 2.98138 -0.00131 -0.01974 0.04592 0.02625 3.00763 D79 -1.31391 0.00174 0.01542 0.02081 0.03624 -1.27767 D80 2.92218 0.00091 0.00190 0.04152 0.04343 2.96560 D81 0.81182 0.00033 0.00637 0.02945 0.03584 0.84766 D82 -0.96058 -0.00091 0.01953 -0.05959 -0.04004 -1.00062 D83 -3.04992 -0.00109 0.00618 -0.04392 -0.03769 -3.08761 D84 1.16326 -0.00041 0.00520 -0.04145 -0.03625 1.12701 D85 -2.87420 0.00028 -0.02595 0.03660 0.01039 -2.86381 D86 -0.78970 0.00087 -0.01317 0.03690 0.02368 -0.76602 D87 1.22401 0.00026 -0.01710 0.03572 0.01894 1.24295 D88 -0.85530 0.00035 -0.00411 0.01018 0.00621 -0.84909 D89 1.23431 -0.00047 0.00496 -0.01104 -0.00603 1.22828 D90 -3.01888 -0.00182 0.00415 -0.01008 -0.00572 -3.02460 D91 1.18194 0.00020 0.00717 -0.01645 -0.00930 1.17264 D92 -3.01163 -0.00062 0.01624 -0.03766 -0.02154 -3.03317 D93 -0.98164 -0.00197 0.01543 -0.03670 -0.02123 -1.00287 D94 -3.00548 0.00038 0.00219 -0.00657 -0.00433 -3.00981 D95 -0.91587 -0.00045 0.01126 -0.02779 -0.01657 -0.93244 D96 1.11413 -0.00180 0.01045 -0.02683 -0.01626 1.09787 D97 0.66670 0.00004 0.00199 -0.01162 -0.00952 0.65718 D98 2.82106 -0.00120 -0.00129 -0.00970 -0.01105 2.81002 D99 -1.40102 -0.00034 0.00146 -0.00955 -0.00815 -1.40917 D100 -1.12844 0.00018 0.01251 -0.04341 -0.03091 -1.15935 D101 0.95527 -0.00095 0.00935 -0.03763 -0.02831 0.92696 D102 3.07139 -0.00117 0.00586 -0.03420 -0.02837 3.04301 D103 3.09020 -0.00017 -0.00108 -0.02174 -0.02278 3.06742 D104 -1.10928 -0.00130 -0.00424 -0.01596 -0.02018 -1.12946 D105 1.00684 -0.00152 -0.00773 -0.01253 -0.02024 0.98660 D106 1.06246 -0.00352 -0.00067 -0.03242 -0.03301 1.02945 D107 -3.13702 -0.00465 -0.00383 -0.02664 -0.03041 3.11576 D108 -1.02090 -0.00487 -0.00732 -0.02321 -0.03047 -1.05137 D109 1.19759 0.00081 -0.01947 0.04636 0.02684 1.22443 D110 -0.95804 0.00012 -0.00930 0.02495 0.01576 -0.94228 D111 -3.03372 -0.00109 -0.01235 0.03132 0.01889 -3.01483 D112 2.21206 -0.00077 -0.04048 0.11993 0.07955 2.29161 D113 -1.99489 0.00045 -0.03861 0.11713 0.07846 -1.91643 D114 0.08805 0.00151 -0.03332 0.11243 0.07906 0.16711 D115 3.12051 -0.00012 0.00292 -0.00908 -0.00614 3.11437 D116 0.03966 -0.00036 0.00217 -0.00919 -0.00703 0.03263 D117 -1.07152 -0.00013 -0.00172 0.00160 -0.00017 -1.07170 D118 1.03451 0.00005 0.00186 -0.00286 -0.00096 1.03355 D119 3.12189 0.00003 0.00033 -0.00062 -0.00028 3.12162 D120 -2.78185 0.00085 -0.00123 -0.00871 -0.00991 -2.79176 D121 1.41678 -0.00020 0.00636 -0.01342 -0.00705 1.40973 D122 -0.66340 -0.00012 -0.00064 -0.00139 -0.00206 -0.66545 D123 1.43634 0.00130 -0.00853 0.00459 -0.00395 1.43240 D124 -0.64821 0.00025 -0.00094 -0.00012 -0.00109 -0.64930 D125 -2.72839 0.00033 -0.00794 0.01190 0.00390 -2.72449 D126 -0.69275 -0.00050 0.00421 -0.02579 -0.02158 -0.71434 D127 -2.77730 -0.00155 0.01181 -0.03051 -0.01873 -2.79603 D128 1.42570 -0.00147 0.00481 -0.01848 -0.01374 1.41197 D129 1.32081 0.00048 -0.01776 0.03199 0.01411 1.33492 D130 -0.74958 0.00022 -0.02149 0.04594 0.02448 -0.72510 D131 -2.74909 -0.00466 -0.03530 0.04974 0.01438 -2.73471 D132 2.79707 -0.00041 0.00761 -0.03365 -0.02613 2.77094 D133 -0.41412 -0.00006 0.01468 -0.05382 -0.03934 -0.45346 D134 -1.37031 -0.00231 0.00577 -0.04523 -0.03937 -1.40968 D135 1.70168 -0.00196 0.01284 -0.06540 -0.05258 1.64910 D136 0.65618 0.00067 0.01429 -0.04228 -0.02783 0.62835 D137 -2.55501 0.00102 0.02136 -0.06245 -0.04104 -2.59605 D138 1.60384 -0.00001 0.00990 -0.01876 -0.00894 1.59490 D139 -0.43383 -0.00093 -0.00318 -0.00875 -0.01200 -0.44583 D140 -2.57981 -0.00043 0.00411 -0.01954 -0.01549 -2.59530 D141 -0.42315 -0.00026 -0.00298 -0.00658 -0.00952 -0.43268 D142 -2.46082 -0.00118 -0.01607 0.00343 -0.01258 -2.47341 D143 1.67638 -0.00068 -0.00878 -0.00735 -0.01607 1.66030 D144 -2.57978 0.00219 0.03808 -0.03240 0.00565 -2.57414 D145 1.66574 0.00127 0.02500 -0.02239 0.00259 1.66832 D146 -0.48025 0.00177 0.03229 -0.03317 -0.00090 -0.48115 D147 -0.71027 0.00011 0.01730 -0.02460 -0.00720 -0.71746 D148 -2.80759 0.00048 0.00310 -0.01039 -0.00728 -2.81487 D149 1.42964 -0.00276 -0.01046 -0.00584 -0.01641 1.41322 D150 -2.37385 0.00003 -0.01269 -0.00231 -0.01546 -2.38931 D151 -0.25005 -0.00016 0.00603 -0.01446 -0.00873 -0.25878 D152 1.74826 0.00114 0.00519 -0.01357 -0.00762 1.74064 D153 1.00349 0.00037 -0.01340 0.03415 0.02070 1.02419 D154 3.09154 -0.00007 -0.00445 0.02046 0.01592 3.10745 D155 -1.18930 0.00084 -0.00841 0.03851 0.03010 -1.15920 D156 3.04341 0.00035 -0.00411 0.02286 0.01867 3.06208 D157 -1.15173 -0.00008 0.00485 0.00916 0.01388 -1.13784 D158 0.85062 0.00082 0.00088 0.02721 0.02807 0.87869 D159 -1.15281 0.00140 -0.00467 0.03480 0.03011 -1.12269 D160 0.93524 0.00097 0.00428 0.02111 0.02533 0.96057 D161 2.93759 0.00187 0.00032 0.03916 0.03951 2.97710 D162 1.20293 -0.00043 -0.00195 -0.00164 -0.00352 1.19941 D163 -2.95587 -0.00129 -0.00366 -0.01157 -0.01532 -2.97119 D164 -0.90963 0.00041 0.00290 -0.00579 -0.00288 -0.91251 D165 -2.53602 0.00195 0.01977 -0.03051 -0.01078 -2.54680 D166 -0.44435 0.00003 0.01321 -0.02646 -0.01329 -0.45764 D167 1.65302 -0.00026 0.01332 -0.03185 -0.01861 1.63440 D168 1.67735 0.00112 0.00626 -0.01766 -0.01142 1.66593 D169 -2.51416 -0.00080 -0.00030 -0.01361 -0.01393 -2.52810 D170 -0.41680 -0.00110 -0.00019 -0.01900 -0.01925 -0.43605 D171 -0.36545 0.00093 0.01250 -0.02903 -0.01653 -0.38198 D172 1.72622 -0.00100 0.00594 -0.02498 -0.01904 1.70718 D173 -2.45960 -0.00129 0.00604 -0.03037 -0.02436 -2.48396 D174 1.48738 -0.00060 -0.02064 0.05353 0.03286 1.52025 D175 -0.70510 0.00175 -0.01687 0.06446 0.04764 -0.65746 D176 -2.77943 0.00165 -0.01502 0.06259 0.04754 -2.73189 D177 2.57620 -0.00100 -0.02144 0.06436 0.04286 2.61906 D178 -1.60352 -0.00050 -0.02910 0.07720 0.04827 -1.55525 D179 0.48548 0.00148 -0.01595 0.06596 0.04990 0.53538 D180 -3.12526 -0.00019 0.01015 -0.03032 -0.02000 3.13792 D181 0.08484 -0.00054 0.00197 -0.00861 -0.00682 0.07802 D182 -1.11464 -0.00003 -0.00343 0.00760 0.00411 -1.11053 D183 0.99385 0.00010 -0.00065 0.00407 0.00345 0.99729 D184 3.07618 0.00012 -0.00107 0.00491 0.00387 3.08005 D185 -2.69462 0.00184 -0.00361 0.01280 0.00914 -2.68548 D186 1.49548 -0.00077 -0.00713 0.01162 0.00459 1.50007 D187 -0.60298 -0.00063 -0.00529 0.00650 0.00118 -0.60181 D188 1.55045 0.00279 -0.00221 0.01974 0.01749 1.56794 D189 -0.54263 0.00019 -0.00572 0.01856 0.01294 -0.52969 D190 -2.64110 0.00032 -0.00389 0.01344 0.00953 -2.63157 D191 -0.62665 0.00180 0.00354 0.00276 0.00626 -0.62039 D192 -2.71974 -0.00080 0.00002 0.00158 0.00172 -2.71802 D193 1.46498 -0.00067 0.00186 -0.00354 -0.00170 1.46329 D194 -0.53793 0.00078 0.00659 -0.02251 -0.01580 -0.55374 D195 -2.60314 0.00092 0.00112 -0.00547 -0.00430 -2.60744 D196 1.66086 -0.00028 0.00019 -0.01023 -0.00994 1.65092 D197 2.38890 0.00113 -0.00501 0.02781 0.02276 2.41166 D198 -0.74559 0.00042 -0.00676 0.01224 0.00545 -0.74014 D199 -1.81770 0.00042 0.00325 0.01019 0.01344 -1.80426 D200 1.33100 -0.00028 0.00151 -0.00537 -0.00387 1.32713 D201 0.18141 -0.00002 -0.00238 0.01823 0.01589 0.19730 D202 -2.95308 -0.00072 -0.00413 0.00266 -0.00142 -2.95449 D203 1.62907 -0.00052 0.01609 -0.04131 -0.02524 1.60383 D204 -0.45393 -0.00102 0.00797 -0.03347 -0.02555 -0.47948 D205 -2.56752 -0.00053 0.00827 -0.03196 -0.02378 -2.59130 D206 -0.49579 -0.00181 -0.00034 -0.01796 -0.01826 -0.51405 D207 -2.57880 -0.00231 -0.00846 -0.01012 -0.01856 -2.59736 D208 1.59080 -0.00182 -0.00816 -0.00861 -0.01680 1.57401 D209 -2.59707 0.00230 0.03091 -0.03735 -0.00647 -2.60354 D210 1.60311 0.00181 0.02279 -0.02951 -0.00678 1.59633 D211 -0.51047 0.00230 0.02309 -0.02800 -0.00501 -0.51548 D212 1.09008 0.00132 0.00158 0.02105 0.02258 1.11266 D213 -1.05539 0.00088 -0.01297 0.04232 0.02945 -1.02594 D214 -3.06056 0.00080 -0.00915 0.03172 0.02245 -3.03811 D215 1.08246 -0.00104 0.01146 -0.06167 -0.05040 1.03205 D216 -3.08265 -0.00082 0.02306 -0.06844 -0.04538 -3.12803 D217 -1.03339 -0.00238 0.01956 -0.07226 -0.05250 -1.08589 D218 -0.51410 0.00043 -0.00566 0.01389 0.00812 -0.50598 D219 1.54633 -0.00002 0.00327 -0.00458 -0.00143 1.54490 D220 -2.69911 -0.00101 -0.00144 0.00007 -0.00139 -2.70051 D221 1.56640 0.00043 0.00180 0.00094 0.00267 1.56906 D222 -2.65636 -0.00002 0.01073 -0.01754 -0.00688 -2.66325 D223 -0.61862 -0.00101 0.00602 -0.01288 -0.00685 -0.62546 D224 -2.63404 0.00096 0.00535 0.00090 0.00620 -2.62785 D225 -0.57362 0.00051 0.01428 -0.01757 -0.00336 -0.57697 D226 1.46413 -0.00049 0.00957 -0.01292 -0.00332 1.46081 D227 1.27974 0.00077 0.00869 -0.00432 0.00442 1.28416 D228 -2.85710 -0.00051 -0.00284 0.00310 0.00022 -2.85689 D229 -0.80391 0.00095 0.00545 0.00268 0.00812 -0.79579 D230 -1.03844 0.00259 0.02027 -0.02104 -0.00085 -1.03929 D231 1.05584 -0.00006 0.00762 -0.01293 -0.00533 1.05051 D232 -3.12862 0.00019 0.00471 -0.00647 -0.00174 -3.13036 D233 -3.07549 0.00204 0.00303 0.00692 0.00985 -3.06564 D234 -0.98121 -0.00060 -0.00963 0.01503 0.00537 -0.97584 D235 1.11751 -0.00035 -0.01254 0.02149 0.00897 1.12648 D236 1.17649 0.00153 0.01264 -0.01252 0.00003 1.17652 D237 -3.01241 -0.00112 -0.00002 -0.00441 -0.00445 -3.01686 D238 -0.91369 -0.00086 -0.00293 0.00204 -0.00085 -0.91454 D239 0.95908 0.00034 -0.02249 0.06592 0.04344 1.00252 D240 -1.22278 0.00145 -0.01724 0.05928 0.04210 -1.18068 D241 3.00126 0.00067 -0.01363 0.05146 0.03776 3.03901 D242 0.01597 -0.00064 -0.00203 -0.00875 -0.01078 0.00519 D243 -3.13285 0.00011 -0.00015 0.00688 0.00674 -3.12612 Item Value Threshold Converged? Maximum Force 0.067172 0.000450 NO RMS Force 0.006248 0.000300 NO Maximum Displacement 0.904077 0.001800 NO RMS Displacement 0.203264 0.001200 NO Predicted change in Energy=-1.856619D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 14:14:06 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 -7.611642 0.254433 0.732762 2 6 0 -5.614269 -0.082338 -0.540617 3 6 0 -6.402526 0.249671 -1.806375 4 6 0 -7.824671 -0.319184 -1.692002 5 6 0 -8.372581 -0.135433 -0.303749 6 1 0 -5.918062 -0.250072 -2.641151 7 1 0 -8.438165 0.248942 -2.398853 8 1 0 -9.424852 -0.300388 -0.115286 9 1 0 -5.565509 -1.159352 -0.388693 10 8 0 -6.267084 0.501773 0.622543 11 8 0 -4.343877 0.463079 -0.639385 12 8 0 -6.411390 1.640152 -2.082412 13 1 0 -6.629459 2.103044 -1.256400 14 8 0 -7.747022 -1.701354 -2.073772 15 1 0 -8.618119 -2.102960 -1.924391 16 6 0 -8.270380 0.484324 2.076835 17 8 0 -7.624389 0.288113 3.239296 18 8 0 -9.440867 0.782893 2.106812 19 6 0 -6.297857 -0.242151 3.404994 20 1 0 -6.179859 -1.192590 2.883814 21 1 0 -5.538228 0.456541 3.077492 22 1 0 -6.208439 -0.410044 4.475124 23 6 0 -2.282998 -0.835937 -0.486985 24 6 0 -0.994122 1.067136 -1.038820 25 6 0 -1.893046 2.006888 -0.205366 26 6 0 -2.660307 1.231103 0.877462 27 6 0 -3.331802 -0.012970 0.266406 28 1 0 -1.506207 -1.137964 0.225561 29 1 0 -2.629284 2.420332 -0.904721 30 1 0 -1.936197 0.918022 1.628045 31 1 0 -3.789697 -0.612530 1.052088 32 1 0 -0.645626 1.579359 -1.934405 33 8 0 -1.682768 -0.062323 -1.528948 34 8 0 0.109499 0.691760 -0.238621 35 8 0 -1.150186 3.037200 0.420031 36 1 0 -0.452070 3.320731 -0.195549 37 8 0 -3.603611 2.038966 1.555993 38 1 0 -4.312463 2.222142 0.914967 39 6 0 -2.829621 -2.127154 -1.091136 40 8 0 -1.957114 -2.671492 -1.947229 41 8 0 -3.889437 -2.623493 -0.780412 42 6 0 -2.376192 -3.915452 -2.540479 43 1 0 -2.525277 -4.674949 -1.773981 44 1 0 -3.307231 -3.781071 -3.089112 45 1 0 -1.576929 -4.207000 -3.214225 46 6 0 2.517801 0.808973 -0.506577 47 6 0 3.556995 -1.068070 0.481117 48 6 0 2.760479 -1.883690 -0.573276 49 6 0 1.301895 -1.404158 -0.601480 50 6 0 1.205463 0.125225 -0.942785 51 1 0 3.274680 0.637424 -1.276770 52 1 0 2.762487 -2.927124 -0.252115 53 1 0 0.784266 -1.969344 -1.371077 54 1 0 1.063432 0.234346 -2.016431 55 1 0 3.539518 -1.558745 1.450495 56 8 0 2.965229 0.205610 0.717009 57 8 0 4.890038 -0.921084 0.050926 58 8 0 3.283356 -1.745945 -1.882717 59 1 0 4.145992 -2.195106 -1.886045 60 8 0 0.657294 -1.719617 0.628676 61 1 0 0.827588 -0.985663 1.242345 62 6 0 2.442184 2.325865 -0.318531 63 8 0 3.434815 2.760976 0.473676 64 8 0 1.655019 3.056301 -0.876674 65 6 0 3.461530 4.184367 0.715252 66 1 0 3.635647 4.725118 -0.213878 67 1 0 2.517400 4.510190 1.147563 68 1 0 4.274955 4.346720 1.414313 69 6 0 7.178517 -1.644848 0.315877 70 6 0 7.389814 0.616332 -0.550889 71 6 0 6.679029 1.272423 0.667806 72 6 0 6.223292 0.234065 1.709088 73 6 0 5.921454 -1.105190 1.023822 74 1 0 7.759639 -2.205963 1.047765 75 1 0 5.796898 1.797445 0.293688 76 1 0 7.062307 0.094521 2.390614 77 1 0 5.589668 -1.825708 1.770423 78 1 0 6.680789 0.395778 -1.348764 79 8 0 8.049838 -0.605100 -0.151354 80 8 0 8.350663 1.453114 -1.096176 81 1 0 8.980873 1.627954 -0.371381 82 8 0 7.558922 2.175970 1.332315 83 1 0 7.640994 2.964416 0.771677 84 8 0 5.133312 0.666440 2.498537 85 1 0 4.388625 0.892048 1.907797 86 6 0 6.824794 -2.608359 -0.840504 87 8 0 7.571824 -2.422166 -1.933495 88 8 0 5.965491 -3.450142 -0.753447 89 1 0 8.187009 -1.688608 -1.709754 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1313423 0.0226301 0.0211022 Leave Link 202 at Sat Mar 29 14:14:06 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 7746.7306769544 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 Sat Mar 29 14:14:06 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= 1.05D-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= 722 722 722 722 722 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 14:14:08 2014, MaxMem= 1048576000 cpu: 20.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 14:14:08 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= 0.004569 0.016183 -0.022671 Rot= 0.999998 -0.001829 0.000415 0.000255 Ang= -0.22 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= -2856.87674786878 Leave Link 401 at Sat Mar 29 14:14:14 2014, MaxMem= 1048576000 cpu: 44.9 (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= 660000000 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= -2856.84546985593 DIIS: error= 4.96D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.84546985593 IErMin= 1 ErrMin= 4.96D-03 ErrMax= 4.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-02 BMatP= 6.27D-02 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.96D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.367 Goal= None Shift= 0.000 GapD= 1.367 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.00D-04 MaxDP=2.97D-02 OVMax= 4.13D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.00D-04 CP: 9.99D-01 E= -2856.95935158252 Delta-E= -0.113881726587 Rises=F Damp=F DIIS: error= 1.01D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95935158252 IErMin= 2 ErrMin= 1.01D-03 ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-03 BMatP= 6.27D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: -0.369D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.365D-01 0.104D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=8.82D-03 DE=-1.14D-01 OVMax= 1.39D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.14D-04 CP: 9.98D-01 1.06D+00 E= -2856.95854747450 Delta-E= 0.000804108022 Rises=F Damp=F DIIS: error= 9.73D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95935158252 IErMin= 3 ErrMin= 9.73D-04 ErrMax= 9.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-03 BMatP= 1.74D-03 IDIUse=3 WtCom= 2.43D-01 WtEn= 7.57D-01 Coeff-Com: -0.466D-01 0.646D+00 0.401D+00 Coeff-En: 0.000D+00 0.597D+00 0.403D+00 Coeff: -0.113D-01 0.609D+00 0.403D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.34D-05 MaxDP=6.84D-03 DE= 8.04D-04 OVMax= 1.18D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.14D-05 CP: 9.98D-01 1.08D+00 4.24D-01 E= -2856.96122862701 Delta-E= -0.002681152508 Rises=F Damp=F DIIS: error= 3.13D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96122862701 IErMin= 4 ErrMin= 3.13D-04 ErrMax= 3.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-04 BMatP= 1.74D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.13D-03 Coeff-Com: -0.206D-01 0.237D+00 0.236D+00 0.548D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.205D-01 0.236D+00 0.235D+00 0.549D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=2.33D-03 DE=-2.68D-03 OVMax= 3.31D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.29D-05 CP: 9.98D-01 1.08D+00 4.86D-01 6.56D-01 E= -2856.96136605691 Delta-E= -0.000137429908 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96136605691 IErMin= 5 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-05 BMatP= 2.04D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.630D-02 0.581D-01 0.943D-01 0.363D+00 0.491D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.131D+00 0.869D+00 Coeff: -0.629D-02 0.580D-01 0.942D-01 0.363D+00 0.491D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.76D-06 MaxDP=6.47D-04 DE=-1.37D-04 OVMax= 1.03D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96164878049 Delta-E= -0.000282723573 Rises=F Damp=F DIIS: error= 6.62D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96164878049 IErMin= 1 ErrMin= 6.62D-05 ErrMax= 6.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-06 BMatP= 8.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.76D-06 MaxDP=6.47D-04 DE=-2.83D-04 OVMax= 4.53D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.20D-05 CP: 1.00D+00 E= -2856.96165186945 Delta-E= -0.000003088962 Rises=F Damp=F DIIS: error= 7.57D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96165186945 IErMin= 1 ErrMin= 6.62D-05 ErrMax= 7.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-06 BMatP= 8.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D+00 0.564D+00 Coeff: 0.436D+00 0.564D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.01D-06 MaxDP=5.05D-04 DE=-3.09D-06 OVMax= 5.64D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.99D-06 CP: 1.00D+00 9.81D-01 E= -2856.96165397246 Delta-E= -0.000002103010 Rises=F Damp=F DIIS: error= 5.65D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96165397246 IErMin= 3 ErrMin= 5.65D-05 ErrMax= 5.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-06 BMatP= 5.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-01 0.419D+00 0.554D+00 Coeff: 0.275D-01 0.419D+00 0.554D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=2.86D-04 DE=-2.10D-06 OVMax= 3.64D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 9.07D-07 CP: 1.00D+00 9.96D-01 5.99D-01 E= -2856.96165613998 Delta-E= -0.000002167521 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96165613998 IErMin= 4 ErrMin= 1.09D-05 ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 3.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-02 0.243D+00 0.355D+00 0.405D+00 Coeff: -0.288D-02 0.243D+00 0.355D+00 0.405D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.32D-07 MaxDP=5.15D-05 DE=-2.17D-06 OVMax= 1.07D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.17D-07 CP: 1.00D+00 9.98D-01 6.05D-01 4.66D-01 E= -2856.96165631343 Delta-E= -0.000000173448 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96165631343 IErMin= 5 ErrMin= 2.13D-06 ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-09 BMatP= 2.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-02 0.114D+00 0.170D+00 0.227D+00 0.492D+00 Coeff: -0.305D-02 0.114D+00 0.170D+00 0.227D+00 0.492D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=1.11D-05 DE=-1.73D-07 OVMax= 1.28D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.95D-08 CP: 1.00D+00 9.98D-01 6.04D-01 4.67D-01 6.56D-01 E= -2856.96165631872 Delta-E= -0.000000005293 Rises=F Damp=F DIIS: error= 3.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96165631872 IErMin= 6 ErrMin= 3.18D-07 ErrMax= 3.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 6.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.334D-01 0.501D-01 0.712D-01 0.212D+00 0.635D+00 Coeff: -0.112D-02 0.334D-01 0.501D-01 0.712D-01 0.212D+00 0.635D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=2.65D-06 DE=-5.29D-09 OVMax= 4.98D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.15D-08 CP: 1.00D+00 9.98D-01 6.05D-01 4.72D-01 6.88D-01 CP: 8.91D-01 E= -2856.96165631861 Delta-E= 0.000000000116 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96165631872 IErMin= 7 ErrMin= 1.67D-07 ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-11 BMatP= 2.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-03 0.219D-02 0.351D-02 0.727D-02 0.496D-01 0.370D+00 Coeff-Com: 0.567D+00 Coeff: -0.191D-03 0.219D-02 0.351D-02 0.727D-02 0.496D-01 0.370D+00 Coeff: 0.567D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=1.58D-06 DE= 1.16D-10 OVMax= 3.78D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 9.34D-09 CP: 1.00D+00 9.98D-01 6.05D-01 4.73D-01 6.94D-01 CP: 9.63D-01 7.45D-01 E= -2856.96165631864 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -2856.96165631872 IErMin= 8 ErrMin= 1.23D-07 ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 6.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.804D-04-0.490D-02-0.718D-02-0.881D-02-0.737D-02 0.126D+00 Coeff-Com: 0.383D+00 0.519D+00 Coeff: 0.804D-04-0.490D-02-0.718D-02-0.881D-02-0.737D-02 0.126D+00 Coeff: 0.383D+00 0.519D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.17D-09 MaxDP=6.44D-07 DE=-3.64D-11 OVMax= 1.28D-06 SCF Done: E(RB3LYP) = -2856.96165632 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0086 KE= 2.832704601466D+03 PE=-2.218654408028D+04 EE= 8.750147145542D+03 Leave Link 502 at Sat Mar 29 14:17:41 2014, MaxMem= 1048576000 cpu: 1646.1 (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 Sat Mar 29 14:17:41 2014, MaxMem= 1048576000 cpu: 4.5 (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 Sat Mar 29 14:17:41 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 Sat Mar 29 14:18:37 2014, MaxMem= 1048576000 cpu: 442.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.23923915D+00-3.33193172D-01-5.74165809D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002496304 -0.000133221 -0.000987441 2 6 0.001219379 -0.001970866 -0.002394372 3 6 -0.000264140 0.001452228 0.002778648 4 6 0.001219175 -0.002121784 0.003667006 5 6 0.001129437 -0.000610986 -0.000305645 6 1 0.002641690 0.000770698 -0.004210042 7 1 -0.002692969 0.000011725 -0.003005956 8 1 -0.002242467 0.000498840 -0.000174553 9 1 -0.002726516 -0.003552107 0.000585226 10 8 0.000804386 0.004279357 0.005002222 11 8 -0.001273784 0.003004399 0.000946838 12 8 -0.000225331 -0.000856021 0.001115118 13 1 -0.000298473 -0.000418428 -0.000280650 14 8 -0.000650412 0.001736090 -0.000084539 15 1 0.000641302 0.000159784 0.000574557 16 6 0.003490791 -0.007346445 -0.003889611 17 8 0.002194086 0.003495440 0.002048125 18 8 -0.005614154 0.003672736 0.001942691 19 6 -0.003681135 -0.000979121 -0.002447516 20 1 -0.000311084 -0.002315842 -0.002294293 21 1 0.003615687 0.004966730 -0.002913746 22 1 0.000272817 -0.000685571 0.002968783 23 6 -0.002510612 0.000227402 -0.000853738 24 6 -0.000044970 -0.002692475 0.004554150 25 6 0.001322598 -0.000418324 0.001366504 26 6 -0.001380307 0.001484527 -0.001135699 27 6 0.000303313 0.000843890 -0.003679913 28 1 0.001620464 -0.001435077 0.001237748 29 1 -0.002096408 0.001104112 -0.002553662 30 1 0.001727989 -0.001632837 0.003529520 31 1 -0.000681147 -0.001626273 0.002872304 32 1 0.002474554 0.002591949 -0.003796288 33 8 -0.001484187 0.000663428 0.000163076 34 8 0.001441106 0.004550986 -0.000243290 35 8 -0.000197985 -0.001262782 -0.002085661 36 1 0.000557772 -0.000468267 0.001392323 37 8 0.000091021 -0.001149537 -0.000909447 38 1 -0.000569803 -0.001030342 0.000902318 39 6 0.004742435 0.007420509 0.001155506 40 8 -0.000764703 -0.002192727 -0.001823363 41 8 -0.003440596 -0.004767527 0.000793298 42 6 -0.000497333 0.000363125 0.000493601 43 1 -0.000070705 -0.001320252 0.002293582 44 1 -0.002171042 0.000897003 -0.001181751 45 1 0.002852358 0.000029686 -0.001673827 46 6 -0.003248836 0.003144647 0.003057135 47 6 0.002687210 -0.000908628 -0.000529854 48 6 -0.000235481 0.003147765 0.001101227 49 6 0.000489771 0.001701993 -0.000390459 50 6 0.001150156 -0.002438725 0.004435859 51 1 0.001178114 -0.000856448 -0.003122670 52 1 0.000999255 -0.003743872 -0.000060409 53 1 -0.003649306 -0.001744309 -0.002026486 54 1 0.000927905 0.001938394 -0.003581727 55 1 -0.001749341 -0.002175679 0.003441104 56 8 0.000069908 0.000603406 -0.000838086 57 8 -0.002818507 -0.002609341 -0.004822892 58 8 -0.000059047 -0.000564746 0.000830627 59 1 0.000405633 0.000502645 0.000112212 60 8 0.004425667 -0.000221679 0.000698755 61 1 -0.000633915 0.000365806 -0.000553858 62 6 0.001103636 -0.005465153 -0.000087805 63 8 -0.001038365 0.001649497 0.001919870 64 8 -0.003907380 0.001577724 -0.002685361 65 6 -0.000748361 -0.000773332 -0.000611222 66 1 0.000332904 0.000721849 -0.002517585 67 1 -0.002424155 0.000312352 0.000997435 68 1 0.002706358 -0.000554149 0.002102398 69 6 -0.004299783 0.004614333 -0.001439443 70 6 -0.000837392 0.002152878 0.002071702 71 6 0.001040676 -0.001343830 -0.000169577 72 6 -0.002756601 0.000732289 -0.000568245 73 6 0.001074502 0.004160846 -0.001035691 74 1 0.002650622 -0.002113880 0.001960232 75 1 -0.001431229 0.002063229 -0.001150908 76 1 0.002363028 -0.001086229 0.003558116 77 1 -0.000650150 -0.003188240 0.002099405 78 1 -0.003169881 -0.000501158 -0.001793589 79 8 0.002324585 -0.002537665 0.000099713 80 8 0.002332238 -0.003060390 0.001728625 81 1 -0.000962415 0.001379359 -0.000334528 82 8 0.001551013 -0.000173526 -0.001358415 83 1 -0.001027675 -0.000010581 0.000702413 84 8 0.003776036 0.000642302 -0.000079271 85 1 0.000509915 -0.000150935 -0.000214197 86 6 0.003342581 0.005390199 0.003008263 87 8 0.000589243 -0.000151900 -0.000360611 88 8 -0.004420346 -0.004602584 -0.001126393 89 1 0.001068809 0.000937638 -0.001923949 ------------------------------------------------------------------- Cartesian Forces: Max 0.007420509 RMS 0.002255211 Leave Link 716 at Sat Mar 29 14:18:38 2014, MaxMem= 1048576000 cpu: 5.4 (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 0.015453773 RMS 0.002224014 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 = .22240D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.44D-03 DEPred=-1.86D-02 R= 5.09D-01 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 8.4853D-01 1.5270D+00 Trust test= 5.09D-01 RLast= 5.09D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.00322 0.00470 0.00471 0.00506 Eigenvalues --- 0.00515 0.00527 0.00582 0.00645 0.00653 Eigenvalues --- 0.00966 0.01025 0.01050 0.01055 0.01055 Eigenvalues --- 0.01270 0.01279 0.01305 0.01311 0.01327 Eigenvalues --- 0.01345 0.01368 0.01412 0.01418 0.01430 Eigenvalues --- 0.01461 0.01467 0.01510 0.01518 0.01525 Eigenvalues --- 0.01526 0.01531 0.01546 0.01570 0.01591 Eigenvalues --- 0.01630 0.01711 0.01735 0.01845 0.02178 Eigenvalues --- 0.02210 0.02258 0.02282 0.02375 0.02855 Eigenvalues --- 0.03026 0.03081 0.03221 0.03445 0.03759 Eigenvalues --- 0.04318 0.04324 0.04417 0.04454 0.04476 Eigenvalues --- 0.04496 0.04561 0.04726 0.04786 0.04827 Eigenvalues --- 0.04849 0.04874 0.04950 0.04993 0.05084 Eigenvalues --- 0.05175 0.05192 0.05273 0.05421 0.05472 Eigenvalues --- 0.05509 0.05717 0.05931 0.05957 0.06030 Eigenvalues --- 0.06341 0.06347 0.06471 0.06547 0.06648 Eigenvalues --- 0.06670 0.06682 0.06754 0.06786 0.06893 Eigenvalues --- 0.06984 0.07033 0.07106 0.07127 0.07222 Eigenvalues --- 0.07466 0.08094 0.08441 0.08813 0.09285 Eigenvalues --- 0.09287 0.09330 0.09687 0.09992 0.10199 Eigenvalues --- 0.10229 0.10476 0.10625 0.10664 0.10749 Eigenvalues --- 0.10786 0.11181 0.11202 0.12144 0.12302 Eigenvalues --- 0.12689 0.14672 0.14960 0.15293 0.15476 Eigenvalues --- 0.15933 0.15971 0.15999 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 0.16021 0.16119 Eigenvalues --- 0.16597 0.16656 0.16871 0.17130 0.17435 Eigenvalues --- 0.17506 0.17899 0.18970 0.19132 0.19451 Eigenvalues --- 0.19659 0.19771 0.19912 0.19941 0.20206 Eigenvalues --- 0.20345 0.20906 0.21288 0.21839 0.23550 Eigenvalues --- 0.24797 0.24971 0.24979 0.24986 0.24991 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25464 0.26133 0.26248 Eigenvalues --- 0.26557 0.26853 0.27131 0.27385 0.27496 Eigenvalues --- 0.27654 0.27764 0.27872 0.27971 0.28036 Eigenvalues --- 0.28379 0.28390 0.28776 0.30147 0.30495 Eigenvalues --- 0.30530 0.30613 0.30692 0.30724 0.30761 Eigenvalues --- 0.30772 0.30869 0.30887 0.30934 0.30987 Eigenvalues --- 0.31033 0.31082 0.31112 0.31140 0.31158 Eigenvalues --- 0.31211 0.31469 0.31496 0.31536 0.31647 Eigenvalues --- 0.31770 0.31811 0.31893 0.31929 0.31937 Eigenvalues --- 0.31946 0.31955 0.32409 0.33508 0.33881 Eigenvalues --- 0.37732 0.38219 0.38285 0.39623 0.40521 Eigenvalues --- 0.40669 0.40785 0.40816 0.40971 0.41184 Eigenvalues --- 0.41566 0.41831 0.42069 0.42296 0.42548 Eigenvalues --- 0.42825 0.43270 0.43514 0.43584 0.43662 Eigenvalues --- 0.44091 0.44378 0.44592 0.44775 0.46119 Eigenvalues --- 0.46878 0.51672 0.52175 0.52631 0.52791 Eigenvalues --- 0.53166 0.53248 0.53364 0.53448 0.53603 Eigenvalues --- 0.53741 0.53752 0.53822 0.54030 0.54131 Eigenvalues --- 0.54383 0.86674 0.89418 0.89734 0.90047 Eigenvalues --- 0.90709 RFO step: Lambda=-1.35611564D-02 EMin= 3.19513422D-03 Quartic linear search produced a step of -0.26520. Iteration 1 RMS(Cart)= 0.31046821 RMS(Int)= 0.00778276 Iteration 2 RMS(Cart)= 0.05430687 RMS(Int)= 0.00026256 Iteration 3 RMS(Cart)= 0.00089054 RMS(Int)= 0.00019867 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00019867 ITry= 1 IFail=0 DXMaxC= 1.62D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53912 0.00009 -0.00240 0.00483 0.00239 2.54151 R2 2.59186 -0.00342 -0.00125 0.00496 0.00369 2.59555 R3 2.86175 -0.00393 -0.00742 0.01059 0.00317 2.86491 R4 2.88685 0.00032 0.00089 0.00121 0.00216 2.88901 R5 2.05748 0.00347 -0.00376 0.02793 0.02417 2.08165 R6 2.75167 -0.00045 -0.00008 0.00427 0.00419 2.75586 R7 2.61925 -0.00112 0.00254 0.00665 0.00919 2.62844 R8 2.90254 0.00298 0.00318 0.00154 0.00472 2.90726 R9 2.05390 0.00406 -0.00351 0.02961 0.02610 2.07999 R10 2.67896 -0.00141 0.00140 -0.00787 -0.00648 2.67248 R11 2.84165 0.00049 0.00102 -0.00667 -0.00568 2.83597 R12 2.06904 0.00346 -0.00193 0.02382 0.02189 2.09093 R13 2.71370 -0.00196 0.00147 -0.01112 -0.00965 2.70404 R14 2.04405 0.00208 -0.00158 0.01420 0.01262 2.05668 R15 2.71975 0.00203 0.00050 0.00146 0.00196 2.72170 R16 1.83617 -0.00037 0.00044 -0.00280 -0.00236 1.83381 R17 1.83451 -0.00055 0.00065 -0.00369 -0.00303 1.83147 R18 2.54034 -0.00193 0.00122 0.01075 0.01198 2.55232 R19 2.28343 0.00639 -0.00023 0.01470 0.01447 2.29790 R20 2.71774 -0.00100 0.00231 -0.00676 -0.00445 2.71329 R21 2.06048 0.00308 -0.00182 0.01798 0.01616 2.07664 R22 2.04620 0.00662 0.00024 0.02058 0.02082 2.06702 R23 2.05395 0.00305 -0.00291 0.02454 0.02162 2.07557 R24 2.89373 0.00047 0.00034 -0.00016 0.00016 2.89389 R25 2.07211 0.00235 -0.00268 0.02304 0.02036 2.09247 R26 2.70200 0.00070 0.00013 0.00124 0.00135 2.70335 R27 2.88518 -0.00062 -0.00243 -0.00308 -0.00551 2.87967 R28 2.91890 -0.00114 -0.00049 -0.00363 -0.00410 2.91480 R29 2.05789 0.00513 -0.00395 0.03328 0.02933 2.08722 R30 2.66588 0.00163 0.00263 0.00027 0.00291 2.66879 R31 2.67195 0.00018 0.00268 -0.00226 0.00041 2.67236 R32 2.90493 0.00059 -0.00049 0.00259 0.00212 2.90705 R33 2.07188 0.00345 -0.00213 0.02264 0.02051 2.09240 R34 2.67549 -0.00138 0.00092 -0.00509 -0.00417 2.67132 R35 2.91043 -0.00161 -0.00116 0.00160 0.00042 2.91085 R36 2.05775 0.00405 -0.00332 0.02812 0.02480 2.08255 R37 2.67439 -0.00093 0.00055 -0.00580 -0.00525 2.66914 R38 2.05836 0.00325 -0.00303 0.02425 0.02123 2.07958 R39 2.68444 0.00031 0.00100 0.00035 0.00136 2.68579 R40 1.83867 -0.00062 0.00039 -0.00295 -0.00257 1.83610 R41 1.83891 -0.00037 -0.00026 -0.00093 -0.00118 1.83773 R42 2.52861 0.00169 0.00039 0.00927 0.00966 2.53827 R43 2.28814 0.00517 -0.00084 0.01382 0.01298 2.30112 R44 2.72213 0.00002 -0.00045 -0.00186 -0.00231 2.71982 R45 2.05848 0.00254 -0.00238 0.01907 0.01669 2.07518 R46 2.05789 0.00256 -0.00240 0.01921 0.01681 2.07470 R47 2.05081 0.00313 -0.00280 0.02319 0.02040 2.07121 R48 2.91534 -0.00540 0.00254 -0.02134 -0.01886 2.89648 R49 2.06620 0.00315 -0.00245 0.02448 0.02203 2.08823 R50 2.71319 0.00134 -0.00060 0.00322 0.00261 2.71580 R51 2.89198 -0.00242 -0.00162 -0.00998 -0.01160 2.88039 R52 2.93451 0.00059 0.00232 -0.00450 -0.00214 2.93237 R53 2.05343 0.00408 -0.00329 0.02844 0.02514 2.07857 R54 2.69118 0.00263 0.00307 -0.00012 0.00294 2.69412 R55 2.66154 0.00065 0.00372 -0.00095 0.00276 2.66431 R56 2.90195 0.00140 -0.00047 0.00515 0.00473 2.90668 R57 2.06310 0.00356 -0.00240 0.02432 0.02191 2.08501 R58 2.67716 -0.00075 0.00011 -0.00297 -0.00286 2.67430 R59 2.96681 0.00070 0.00114 -0.00628 -0.00516 2.96165 R60 2.05247 0.00408 -0.00340 0.03030 0.02690 2.07937 R61 2.69132 -0.00162 0.00123 -0.00864 -0.00741 2.68392 R62 2.05694 0.00361 -0.00282 0.02551 0.02269 2.07962 R63 2.70187 0.00429 0.00077 0.00876 0.00953 2.71140 R64 1.83790 0.00013 0.00030 -0.00104 -0.00073 1.83716 R65 1.83632 -0.00018 0.00031 -0.00192 -0.00161 1.83471 R66 2.53690 0.00069 0.00066 0.00663 0.00729 2.54420 R67 2.28703 0.00473 -0.00108 0.01378 0.01271 2.29974 R68 2.72875 -0.00030 -0.00012 -0.00394 -0.00406 2.72469 R69 2.05799 0.00256 -0.00240 0.01920 0.01680 2.07479 R70 2.05662 0.00259 -0.00250 0.01974 0.01724 2.07386 R71 2.04990 0.00330 -0.00288 0.02408 0.02119 2.07109 R72 2.91081 -0.00113 0.00157 -0.00678 -0.00521 2.90560 R73 2.05990 0.00382 -0.00239 0.02690 0.02451 2.08441 R74 2.71133 -0.00265 0.00021 -0.00950 -0.00924 2.70209 R75 2.92187 -0.00081 -0.00598 0.00101 -0.00497 2.91689 R76 2.94026 -0.00163 0.00186 -0.01186 -0.00997 2.93029 R77 2.05968 0.00348 -0.00245 0.02445 0.02200 2.08168 R78 2.73008 -0.00011 0.00131 -0.00462 -0.00329 2.72679 R79 2.61901 -0.00061 0.00128 0.00063 0.00190 2.62091 R80 2.90929 0.00148 0.00111 0.00068 0.00178 2.91106 R81 2.06471 0.00254 -0.00278 0.02198 0.01921 2.08392 R82 2.69389 -0.00010 0.00040 -0.00328 -0.00288 2.69101 R83 2.89955 0.00301 -0.00049 0.01263 0.01208 2.91163 R84 2.05962 0.00418 -0.00302 0.02883 0.02581 2.08543 R85 2.67130 -0.00332 0.00087 -0.01042 -0.00955 2.66175 R86 2.05854 0.00375 -0.00290 0.02588 0.02297 2.08151 R87 1.84484 -0.00062 -0.00076 -0.00133 -0.00208 1.84276 R88 1.83478 -0.00050 0.00027 -0.00265 -0.00238 1.83240 R89 1.84617 -0.00029 0.00005 -0.00249 -0.00244 1.84372 R90 2.52641 0.00291 0.00050 0.01088 0.01138 2.53779 R91 2.27912 0.00628 -0.00038 0.01567 0.01529 2.29441 R92 1.85792 0.00093 -0.00062 0.00007 -0.00055 1.85737 A1 2.14780 0.00333 0.00110 -0.00262 -0.00153 2.14626 A2 2.07415 0.00814 0.00891 -0.01528 -0.00636 2.06780 A3 2.06051 -0.01143 -0.00995 0.01775 0.00781 2.06832 A4 1.93233 -0.00197 -0.00024 -0.00060 -0.00087 1.93146 A5 1.92128 0.00013 -0.00106 0.00610 0.00496 1.92623 A6 1.90538 0.00489 0.00408 -0.01766 -0.01372 1.89166 A7 1.88118 0.00193 0.00483 0.00325 0.00810 1.88928 A8 1.93709 0.00125 -0.00293 0.02788 0.02505 1.96213 A9 1.88597 -0.00641 -0.00482 -0.01903 -0.02395 1.86202 A10 1.91300 -0.00120 0.00220 -0.00407 -0.00186 1.91115 A11 1.88226 0.00014 -0.00078 0.00634 0.00548 1.88774 A12 1.95814 0.00084 -0.00077 0.00239 0.00169 1.95983 A13 1.87508 0.00143 -0.00094 0.01145 0.01050 1.88558 A14 1.95193 -0.00039 0.00147 -0.00509 -0.00364 1.94829 A15 1.87992 -0.00075 -0.00139 -0.01019 -0.01156 1.86836 A16 1.93998 -0.00032 0.00302 0.00311 0.00609 1.94608 A17 1.85309 0.00091 0.00018 0.01027 0.01047 1.86356 A18 1.86148 -0.00013 0.00132 -0.00430 -0.00302 1.85845 A19 1.90545 -0.00046 -0.00169 0.00015 -0.00165 1.90380 A20 1.96357 0.00064 -0.00151 0.00047 -0.00096 1.96261 A21 1.93702 -0.00062 -0.00115 -0.00923 -0.01037 1.92665 A22 2.14276 -0.00209 -0.00233 0.00532 0.00293 2.14569 A23 2.04967 0.00141 0.00198 0.00397 0.00594 2.05560 A24 2.09057 0.00067 0.00032 -0.00951 -0.00920 2.08137 A25 2.01679 -0.00132 0.00458 -0.00979 -0.00517 2.01162 A26 2.05955 -0.00247 -0.00229 0.00960 0.00731 2.06686 A27 1.87878 -0.00047 0.00276 -0.00622 -0.00346 1.87532 A28 1.88468 -0.00020 0.00320 -0.00783 -0.00463 1.88005 A29 2.13685 -0.01482 -0.01882 0.06044 0.03979 2.17664 A30 2.07247 0.00951 0.00427 0.00072 0.00312 2.07559 A31 2.07157 0.00556 0.01515 -0.05487 -0.04154 2.03003 A32 2.21017 -0.01545 -0.01465 0.03184 0.01718 2.22735 A33 1.94565 -0.00120 0.00080 -0.00659 -0.00580 1.93986 A34 1.95446 -0.00213 -0.00087 -0.00403 -0.00491 1.94956 A35 1.81963 0.00110 0.00508 -0.01174 -0.00667 1.81296 A36 1.91980 0.00055 -0.00252 0.01037 0.00785 1.92765 A37 1.90399 0.00075 -0.00139 0.00692 0.00552 1.90951 A38 1.91745 0.00105 -0.00084 0.00441 0.00355 1.92100 A39 1.88970 0.00037 0.00031 0.00706 0.00738 1.89708 A40 1.93400 -0.00087 -0.00114 -0.00087 -0.00222 1.93178 A41 1.98666 0.00146 0.00210 -0.00310 -0.00090 1.98577 A42 1.90201 -0.00015 0.00043 -0.00229 -0.00183 1.90018 A43 1.85233 -0.00096 0.00037 -0.00080 -0.00046 1.85186 A44 1.89601 0.00010 -0.00201 0.00001 -0.00192 1.89408 A45 1.92178 0.00062 -0.00060 -0.00509 -0.00571 1.91607 A46 1.97195 -0.00184 0.00236 0.00258 0.00474 1.97669 A47 1.88641 -0.00257 -0.00374 -0.00526 -0.00911 1.87730 A48 1.82046 0.00028 0.00013 0.00095 0.00118 1.82164 A49 1.91826 -0.00121 -0.00097 -0.01261 -0.01370 1.90456 A50 1.94453 0.00483 0.00288 0.01891 0.02188 1.96640 A51 1.94284 0.00102 0.00160 0.00065 0.00200 1.94484 A52 1.85047 0.00005 0.00297 0.00027 0.00322 1.85369 A53 1.95599 -0.00149 -0.00375 -0.00620 -0.00989 1.94611 A54 1.88017 -0.00034 -0.00058 0.01145 0.01092 1.89109 A55 1.89440 0.00014 0.00126 -0.00932 -0.00805 1.88636 A56 1.93872 0.00068 -0.00142 0.00430 0.00288 1.94160 A57 1.92388 -0.00080 -0.00251 -0.00220 -0.00489 1.91899 A58 1.87416 0.00063 0.00143 0.01082 0.01228 1.88644 A59 1.96311 0.00195 0.00345 -0.00653 -0.00304 1.96008 A60 1.90834 0.00099 0.00316 0.00133 0.00450 1.91283 A61 1.93983 -0.00214 -0.00289 -0.00199 -0.00484 1.93499 A62 1.85134 -0.00051 -0.00239 -0.00066 -0.00306 1.84829 A63 1.92811 0.00139 0.00000 0.00862 0.00854 1.93665 A64 1.86410 -0.00199 -0.00119 -0.00768 -0.00877 1.85533 A65 1.91816 0.00065 0.00263 0.00624 0.00877 1.92693 A66 1.90784 0.00074 -0.00001 -0.01300 -0.01321 1.89463 A67 1.92515 0.00021 0.00169 0.00396 0.00564 1.93079 A68 1.91955 -0.00107 -0.00328 0.00139 -0.00179 1.91776 A69 1.96591 0.00139 0.00257 0.01417 0.01648 1.98240 A70 2.01256 0.00156 0.00032 0.00253 0.00285 2.01541 A71 1.88500 0.00147 -0.00019 0.00668 0.00649 1.89149 A72 1.85163 0.00063 0.00065 0.00499 0.00564 1.85726 A73 1.94309 0.00131 -0.00244 0.01352 0.01107 1.95416 A74 2.16337 0.00218 -0.00009 0.01486 0.01475 2.17813 A75 2.17507 -0.00351 0.00252 -0.02898 -0.02648 2.14859 A76 2.00986 0.00128 -0.00035 0.00879 0.00844 2.01830 A77 1.93064 -0.00069 0.00123 -0.00709 -0.00588 1.92476 A78 1.92800 -0.00042 0.00098 -0.00480 -0.00385 1.92414 A79 1.84774 -0.00138 0.00057 -0.01376 -0.01323 1.83450 A80 1.90026 0.00083 -0.00100 0.00916 0.00814 1.90840 A81 1.92873 0.00082 -0.00087 0.00797 0.00706 1.93579 A82 1.92841 0.00080 -0.00087 0.00798 0.00707 1.93548 A83 1.89668 0.00102 0.00148 0.00018 0.00178 1.89846 A84 1.89632 0.00142 0.00212 0.00837 0.01030 1.90662 A85 2.01752 -0.00838 0.00199 -0.05336 -0.05123 1.96629 A86 1.89511 -0.00128 -0.00039 0.00507 0.00447 1.89958 A87 1.85071 0.00298 0.00052 0.02270 0.02296 1.87367 A88 1.90416 0.00446 -0.00589 0.01976 0.01374 1.91790 A89 1.93939 -0.00019 0.00010 -0.00865 -0.00846 1.93093 A90 1.94882 -0.00123 -0.00017 0.00446 0.00420 1.95302 A91 1.91017 -0.00346 0.00028 -0.02039 -0.02008 1.89009 A92 1.82286 0.00025 -0.00009 0.00332 0.00320 1.82606 A93 1.91222 0.00188 -0.00330 0.02374 0.02034 1.93256 A94 1.92895 0.00308 0.00309 -0.00063 0.00244 1.93139 A95 1.91309 0.00039 0.00213 0.00550 0.00764 1.92072 A96 1.87686 -0.00017 0.00035 -0.00308 -0.00280 1.87406 A97 1.96840 -0.00048 0.00118 -0.00655 -0.00541 1.96299 A98 1.88136 0.00056 -0.00181 0.01048 0.00867 1.89004 A99 1.87887 0.00006 -0.00042 0.00044 0.00006 1.87893 A100 1.94352 -0.00030 -0.00153 -0.00577 -0.00733 1.93619 A101 1.94607 -0.00019 0.00325 -0.00532 -0.00221 1.94386 A102 1.87883 0.00153 -0.00201 0.01680 0.01483 1.89366 A103 1.92289 -0.00263 -0.00116 -0.01769 -0.01878 1.90411 A104 1.90033 -0.00043 0.00052 0.00145 0.00197 1.90230 A105 1.95601 0.00141 0.00076 0.00286 0.00351 1.95952 A106 1.85570 0.00038 -0.00173 0.00330 0.00164 1.85734 A107 1.91705 -0.00477 0.00040 -0.03513 -0.03499 1.88206 A108 1.90512 0.00451 0.00054 0.02328 0.02403 1.92915 A109 1.92654 -0.00002 -0.00235 0.00044 -0.00289 1.92365 A110 1.89445 0.00022 -0.00023 0.01513 0.01496 1.90940 A111 1.92353 -0.00031 0.00091 -0.01862 -0.01804 1.90549 A112 1.89664 0.00049 0.00076 0.01619 0.01702 1.91366 A113 1.94355 -0.00021 0.00252 0.00636 0.00871 1.95226 A114 2.05048 0.00390 0.00133 0.01035 0.01168 2.06216 A115 1.86045 0.00011 0.00042 0.00069 0.00111 1.86156 A116 1.87429 -0.00042 0.00277 -0.00515 -0.00238 1.87192 A117 1.93610 0.00325 -0.00374 0.02289 0.01862 1.95472 A118 2.18181 -0.00340 0.00238 -0.00624 -0.00439 2.17742 A119 2.16211 0.00025 0.00161 -0.01242 -0.01134 2.15077 A120 2.01738 0.00074 0.00094 0.00491 0.00585 2.02323 A121 1.92803 -0.00061 0.00124 -0.00681 -0.00559 1.92243 A122 1.92359 -0.00034 0.00111 -0.00395 -0.00286 1.92073 A123 1.84338 -0.00139 0.00083 -0.01380 -0.01300 1.83037 A124 1.90598 0.00062 -0.00109 0.00747 0.00637 1.91235 A125 1.93436 0.00085 -0.00103 0.00820 0.00713 1.94149 A126 1.92807 0.00080 -0.00100 0.00821 0.00719 1.93526 A127 1.88266 0.00040 0.00222 0.00617 0.00837 1.89102 A128 1.97293 0.00246 -0.00022 0.01188 0.01162 1.98455 A129 1.95558 -0.00072 0.00031 -0.00510 -0.00474 1.95084 A130 1.84204 -0.00100 0.00075 -0.00816 -0.00747 1.83457 A131 1.87899 0.00054 -0.00068 0.00437 0.00367 1.88266 A132 1.92513 -0.00171 -0.00227 -0.00912 -0.01137 1.91376 A133 1.94071 -0.00034 0.00165 -0.00218 -0.00059 1.94011 A134 1.92687 -0.00001 -0.00214 0.00902 0.00691 1.93378 A135 1.95012 0.00059 -0.00107 0.00306 0.00192 1.95204 A136 1.90557 0.00087 0.00174 0.00638 0.00806 1.91364 A137 1.85997 0.00076 -0.00425 0.01393 0.00971 1.86968 A138 1.87815 -0.00188 0.00418 -0.03093 -0.02674 1.85141 A139 1.96124 -0.00010 0.00172 -0.00693 -0.00520 1.95604 A140 1.87890 0.00045 0.00111 0.00471 0.00578 1.88468 A141 1.92881 -0.00093 -0.00086 -0.00653 -0.00735 1.92146 A142 1.89304 0.00009 -0.00149 0.00874 0.00728 1.90032 A143 1.87017 0.00072 -0.00074 0.00387 0.00305 1.87322 A144 1.93198 -0.00022 0.00023 -0.00378 -0.00354 1.92843 A145 1.92288 -0.00057 0.00100 -0.00088 0.00006 1.92294 A146 1.85606 0.00129 0.00141 0.00993 0.01134 1.86740 A147 1.98197 -0.00140 0.00101 -0.00699 -0.00603 1.97594 A148 1.89542 -0.00067 0.00101 -0.00631 -0.00530 1.89012 A149 1.94412 0.00232 -0.00307 0.01795 0.01497 1.95908 A150 1.85826 -0.00102 -0.00120 -0.01476 -0.01592 1.84234 A151 1.89768 -0.00330 0.00257 -0.02800 -0.02523 1.87245 A152 1.91072 0.00604 -0.00142 0.04828 0.04672 1.95744 A153 1.90903 -0.00117 0.00045 -0.00376 -0.00407 1.90496 A154 1.92893 -0.00255 -0.00175 -0.01215 -0.01378 1.91514 A155 1.90904 0.00049 0.00005 -0.01067 -0.01071 1.89833 A156 1.90831 0.00048 0.00013 0.00615 0.00597 1.91428 A157 2.01009 -0.00084 0.00508 -0.01118 -0.00610 2.00398 A158 1.83752 0.00088 -0.00494 0.01859 0.01365 1.85117 A159 1.87309 -0.00032 0.00118 -0.00491 -0.00372 1.86937 A160 1.89726 -0.00091 0.00009 -0.00489 -0.00480 1.89246 A161 1.97884 0.00089 -0.00571 0.03068 0.02491 2.00375 A162 2.14593 0.00133 0.00108 0.00795 0.00897 2.15490 A163 2.15836 -0.00221 0.00463 -0.03846 -0.03389 2.12447 A164 1.84159 0.00396 0.00216 0.03022 0.03239 1.87397 D1 -0.01584 -0.00132 -0.00346 -0.00446 -0.00792 -0.02376 D2 -3.13623 -0.00062 -0.00161 0.00743 0.00593 -3.13030 D3 3.08413 -0.00036 -0.00169 -0.00822 -0.00998 3.07415 D4 -0.03627 0.00033 0.00016 0.00367 0.00387 -0.03240 D5 -0.33529 0.00102 0.00142 -0.00792 -0.00655 -0.34184 D6 2.84762 -0.00036 -0.00069 -0.00344 -0.00417 2.84345 D7 2.61230 0.00386 0.03495 0.11862 0.15413 2.76643 D8 -0.45551 -0.00046 0.01277 0.02017 0.03241 -0.42309 D9 -0.56882 0.00510 0.03682 0.11460 0.15195 -0.41687 D10 2.64655 0.00077 0.01464 0.01615 0.03024 2.67679 D11 1.02952 -0.00041 0.01453 0.00551 0.02006 1.04959 D12 -1.00671 -0.00154 0.01491 -0.00949 0.00545 -1.00126 D13 -3.07419 -0.00120 0.01755 -0.00241 0.01517 -3.05902 D14 -1.04868 -0.00165 0.00937 -0.00203 0.00736 -1.04132 D15 -3.08492 -0.00278 0.00975 -0.01702 -0.00725 -3.09217 D16 1.13079 -0.00244 0.01238 -0.00994 0.00247 1.13326 D17 -3.11617 0.00314 0.01344 0.02822 0.04164 -3.07453 D18 1.13078 0.00201 0.01381 0.01323 0.02702 1.15781 D19 -0.93669 0.00235 0.01645 0.02030 0.03675 -0.89995 D20 0.86725 0.00071 -0.00433 0.01321 0.00887 0.87613 D21 -1.24194 0.00184 -0.00640 0.00832 0.00189 -1.24005 D22 2.94663 0.00286 -0.00287 -0.01608 -0.01893 2.92770 D23 -2.86394 0.00081 0.00489 0.02558 0.03073 -2.83321 D24 -0.72930 0.00245 0.00540 0.03117 0.03664 -0.69266 D25 1.32982 0.00161 0.00670 0.03953 0.04590 1.37572 D26 0.70086 0.00080 -0.00720 -0.01467 -0.02179 0.67907 D27 2.77107 0.00061 -0.00748 -0.00665 -0.01405 2.75703 D28 -1.44528 0.00029 -0.00807 -0.01432 -0.02232 -1.46760 D29 2.74162 0.00112 -0.00748 -0.00291 -0.01035 2.73127 D30 -1.47136 0.00094 -0.00776 0.00511 -0.00260 -1.47396 D31 0.59548 0.00061 -0.00835 -0.00255 -0.01087 0.58460 D32 -1.48220 0.00087 -0.00893 -0.01111 -0.02001 -1.50221 D33 0.58801 0.00069 -0.00920 -0.00309 -0.01226 0.57575 D34 2.65484 0.00036 -0.00979 -0.01075 -0.02054 2.63431 D35 -0.82375 0.00026 0.00011 0.00009 0.00018 -0.82358 D36 1.33410 -0.00098 0.00356 -0.00731 -0.00375 1.33035 D37 -2.89261 0.00007 0.00238 -0.00259 -0.00017 -2.89278 D38 -0.19249 0.00024 0.00620 0.01532 0.02159 -0.17090 D39 2.92743 -0.00046 0.00434 0.00332 0.00772 2.93515 D40 -2.23091 -0.00040 0.00525 0.00086 0.00617 -2.22474 D41 0.88900 -0.00110 0.00339 -0.01114 -0.00769 0.88131 D42 1.89378 0.00029 0.00896 0.01230 0.02131 1.91509 D43 -1.26949 -0.00041 0.00710 0.00030 0.00744 -1.26205 D44 3.04518 -0.00065 0.00500 -0.00714 -0.00216 3.04302 D45 0.91385 -0.00056 0.00128 -0.00839 -0.00711 0.90674 D46 -1.22699 0.00003 0.00536 -0.00211 0.00327 -1.22371 D47 1.92529 0.00450 0.02186 0.11129 0.13329 2.05858 D48 -2.28474 0.00497 0.02114 0.09588 0.11691 -2.16783 D49 -0.20301 0.00289 0.01796 0.09648 0.11440 -0.08861 D50 -0.08346 -0.00031 0.01654 -0.02743 -0.00972 -0.09318 D51 2.98438 0.00416 0.03878 0.07323 0.11083 3.09521 D52 -0.91970 0.00106 -0.00415 0.00414 -0.00001 -0.91971 D53 1.23961 -0.00069 -0.00749 0.00981 0.00231 1.24192 D54 -2.97144 0.00013 -0.00588 0.00597 0.00010 -2.97133 D55 3.09380 -0.00105 -0.00620 -0.02475 -0.03102 3.06277 D56 1.04745 0.00012 -0.00475 -0.01265 -0.01740 1.03005 D57 -1.06521 0.00083 -0.00174 -0.00852 -0.01024 -1.07546 D58 1.00880 -0.00058 -0.00623 -0.02582 -0.03206 0.97674 D59 -1.03755 0.00059 -0.00478 -0.01372 -0.01843 -1.05598 D60 3.13297 0.00130 -0.00177 -0.00959 -0.01128 3.12169 D61 -1.13422 -0.00111 -0.00424 -0.02288 -0.02717 -1.16139 D62 3.10262 0.00005 -0.00279 -0.01078 -0.01354 3.08907 D63 0.98995 0.00077 0.00022 -0.00664 -0.00639 0.98357 D64 1.08395 -0.00090 -0.00559 -0.01119 -0.01687 1.06708 D65 -0.99364 -0.00074 -0.00554 -0.01790 -0.02344 -1.01709 D66 -3.00450 0.00042 -0.00512 -0.01573 -0.02089 -3.02539 D67 2.92978 -0.00072 0.00213 -0.01682 -0.01471 2.91507 D68 -0.27120 -0.00114 0.00200 -0.02856 -0.02664 -0.29784 D69 -1.27682 -0.00006 0.00397 -0.01041 -0.00641 -1.28323 D70 1.80540 -0.00048 0.00385 -0.02215 -0.01835 1.78705 D71 0.76608 -0.00069 0.00367 -0.01350 -0.00974 0.75634 D72 -2.43489 -0.00111 0.00354 -0.02525 -0.02168 -2.45657 D73 2.90994 0.00027 -0.00584 -0.02037 -0.02624 2.88370 D74 0.87002 0.00012 -0.00774 -0.03451 -0.04226 0.82776 D75 -1.24792 0.00012 -0.00573 -0.03634 -0.04211 -1.29003 D76 0.88231 0.00065 -0.00707 -0.01982 -0.02690 0.85541 D77 -1.15761 0.00050 -0.00897 -0.03397 -0.04292 -1.20053 D78 3.00763 0.00050 -0.00696 -0.03580 -0.04276 2.96487 D79 -1.27767 -0.00240 -0.00961 -0.04193 -0.05151 -1.32917 D80 2.96560 -0.00255 -0.01152 -0.05608 -0.06753 2.89808 D81 0.84766 -0.00255 -0.00950 -0.05791 -0.06737 0.78029 D82 -1.00062 0.00025 0.01062 0.03113 0.04177 -0.95884 D83 -3.08761 0.00030 0.01000 0.03531 0.04541 -3.04221 D84 1.12701 -0.00085 0.00961 0.04020 0.04990 1.17691 D85 -2.86381 0.00100 -0.00276 0.03442 0.03153 -2.83228 D86 -0.76602 -0.00051 -0.00628 0.01761 0.01144 -0.75458 D87 1.24295 0.00191 -0.00502 0.02222 0.01723 1.26018 D88 -0.84909 -0.00191 -0.00165 -0.01637 -0.01794 -0.86704 D89 1.22828 -0.00079 0.00160 -0.00956 -0.00795 1.22033 D90 -3.02460 0.00006 0.00152 -0.00732 -0.00579 -3.03039 D91 1.17264 -0.00150 0.00247 -0.00896 -0.00643 1.16621 D92 -3.03317 -0.00038 0.00571 -0.00215 0.00356 -3.02961 D93 -1.00287 0.00047 0.00563 0.00010 0.00573 -0.99714 D94 -3.00981 -0.00080 0.00115 -0.00251 -0.00130 -3.01111 D95 -0.93244 0.00032 0.00439 0.00430 0.00869 -0.92374 D96 1.09787 0.00117 0.00431 0.00655 0.01086 1.10872 D97 0.65718 -0.00099 0.00252 -0.01388 -0.01135 0.64584 D98 2.81002 -0.00059 0.00293 -0.02378 -0.02088 2.78914 D99 -1.40917 -0.00053 0.00216 -0.01302 -0.01083 -1.42000 D100 -1.15935 -0.00011 0.00820 0.03062 0.03876 -1.12059 D101 0.92696 0.00081 0.00751 0.02940 0.03688 0.96383 D102 3.04301 0.00087 0.00752 0.02689 0.03437 3.07738 D103 3.06742 -0.00100 0.00604 0.01793 0.02397 3.09139 D104 -1.12946 -0.00008 0.00535 0.01671 0.02209 -1.10738 D105 0.98660 -0.00002 0.00537 0.01420 0.01958 1.00617 D106 1.02945 0.00027 0.00875 0.01910 0.02782 1.05728 D107 3.11576 0.00118 0.00807 0.01787 0.02594 -3.14149 D108 -1.05137 0.00125 0.00808 0.01536 0.02343 -1.02794 D109 1.22443 -0.00008 -0.00712 0.00606 -0.00109 1.22334 D110 -0.94228 0.00114 -0.00418 0.01535 0.01120 -0.93108 D111 -3.01483 0.00141 -0.00501 0.01523 0.01023 -3.00460 D112 2.29161 -0.00392 -0.02110 -0.13687 -0.15767 2.13394 D113 -1.91643 -0.00377 -0.02081 -0.12530 -0.14636 -2.06279 D114 0.16711 -0.00038 -0.02097 -0.09068 -0.11169 0.05542 D115 3.11437 -0.00023 0.00163 -0.00684 -0.00510 3.10926 D116 0.03263 -0.00005 0.00186 0.00320 0.00495 0.03758 D117 -1.07170 -0.00020 0.00005 -0.00271 -0.00264 -1.07434 D118 1.03355 0.00010 0.00025 0.00095 0.00119 1.03474 D119 3.12162 0.00002 0.00007 -0.00023 -0.00016 3.12145 D120 -2.79176 0.00258 0.00263 0.04679 0.04903 -2.74272 D121 1.40973 -0.00024 0.00187 0.03004 0.03180 1.44153 D122 -0.66545 -0.00078 0.00055 0.01209 0.01278 -0.65267 D123 1.43240 0.00273 0.00105 0.03592 0.03677 1.46917 D124 -0.64930 -0.00008 0.00029 0.01917 0.01954 -0.62976 D125 -2.72449 -0.00063 -0.00103 0.00123 0.00052 -2.72397 D126 -0.71434 0.00170 0.00572 0.04132 0.04681 -0.66752 D127 -2.79603 -0.00111 0.00497 0.02457 0.02958 -2.76645 D128 1.41197 -0.00166 0.00364 0.00662 0.01056 1.42253 D129 1.33492 0.00054 -0.00374 -0.02505 -0.02882 1.30610 D130 -0.72510 -0.00077 -0.00649 -0.03281 -0.03939 -0.76449 D131 -2.73471 -0.00599 -0.00381 -0.07301 -0.07694 -2.81165 D132 2.77094 -0.00099 0.00693 -0.02718 -0.02022 2.75073 D133 -0.45346 0.00039 0.01043 0.02756 0.03809 -0.41537 D134 -1.40968 -0.00268 0.01044 -0.04333 -0.03317 -1.44285 D135 1.64910 -0.00130 0.01394 0.01141 0.02514 1.67424 D136 0.62835 -0.00037 0.00738 -0.01549 -0.00796 0.62039 D137 -2.59605 0.00101 0.01088 0.03925 0.05035 -2.54570 D138 1.59490 0.00011 0.00237 0.00757 0.00990 1.60480 D139 -0.44583 -0.00067 0.00318 -0.00611 -0.00297 -0.44880 D140 -2.59530 0.00015 0.00411 0.00764 0.01169 -2.58362 D141 -0.43268 0.00069 0.00253 0.00612 0.00867 -0.42401 D142 -2.47341 -0.00008 0.00334 -0.00757 -0.00421 -2.47761 D143 1.66030 0.00073 0.00426 0.00619 0.01045 1.67075 D144 -2.57414 0.00004 -0.00150 0.01815 0.01669 -2.55744 D145 1.66832 -0.00074 -0.00069 0.00447 0.00382 1.67214 D146 -0.48115 0.00007 0.00024 0.01823 0.01848 -0.46268 D147 -0.71746 0.00058 0.00191 0.00900 0.01096 -0.70651 D148 -2.81487 0.00131 0.00193 0.01499 0.01693 -2.79794 D149 1.41322 -0.00253 0.00435 -0.01443 -0.01009 1.40314 D150 -2.38931 0.00110 0.00410 0.04898 0.05314 -2.33617 D151 -0.25878 -0.00015 0.00232 0.04039 0.04255 -0.21623 D152 1.74064 0.00295 0.00202 0.05766 0.05978 1.80042 D153 1.02419 -0.00007 -0.00549 -0.01135 -0.01689 1.00730 D154 3.10745 0.00027 -0.00422 -0.00210 -0.00633 3.10112 D155 -1.15920 0.00018 -0.00798 0.00188 -0.00621 -1.16541 D156 3.06208 0.00025 -0.00495 -0.00618 -0.01111 3.05097 D157 -1.13784 0.00059 -0.00368 0.00307 -0.00055 -1.13840 D158 0.87869 0.00050 -0.00744 0.00706 -0.00043 0.87826 D159 -1.12269 0.00025 -0.00799 -0.00697 -0.01496 -1.13766 D160 0.96057 0.00058 -0.00672 0.00228 -0.00441 0.95616 D161 2.97710 0.00050 -0.01048 0.00626 -0.00428 2.97282 D162 1.19941 -0.00071 0.00093 -0.01365 -0.01270 1.18672 D163 -2.97119 -0.00048 0.00406 -0.01055 -0.00649 -2.97767 D164 -0.91251 0.00007 0.00076 -0.00083 -0.00009 -0.91259 D165 -2.54680 0.00289 0.00286 0.01675 0.01964 -2.52716 D166 -0.45764 -0.00011 0.00352 -0.00318 0.00036 -0.45728 D167 1.63440 -0.00007 0.00494 -0.00739 -0.00250 1.63191 D168 1.66593 0.00139 0.00303 -0.00167 0.00140 1.66732 D169 -2.52810 -0.00161 0.00369 -0.02160 -0.01788 -2.54598 D170 -0.43605 -0.00157 0.00511 -0.02581 -0.02074 -0.45679 D171 -0.38198 0.00036 0.00438 -0.00836 -0.00398 -0.38596 D172 1.70718 -0.00264 0.00505 -0.02828 -0.02326 1.68392 D173 -2.48396 -0.00261 0.00646 -0.03250 -0.02612 -2.51008 D174 1.52025 -0.00011 -0.00872 -0.01122 -0.01997 1.50028 D175 -0.65746 0.00107 -0.01263 0.00686 -0.00576 -0.66321 D176 -2.73189 0.00056 -0.01261 0.00144 -0.01115 -2.74304 D177 2.61906 -0.00167 -0.01137 -0.08022 -0.09131 2.52774 D178 -1.55525 -0.00316 -0.01280 -0.08301 -0.09606 -1.65131 D179 0.53538 0.00038 -0.01323 -0.04844 -0.06170 0.47367 D180 3.13792 0.00066 0.00530 0.03220 0.03741 -3.10785 D181 0.07802 -0.00050 0.00181 -0.02212 -0.02022 0.05780 D182 -1.11053 -0.00002 -0.00109 -0.00055 -0.00162 -1.11214 D183 0.99729 0.00014 -0.00091 0.00178 0.00085 0.99814 D184 3.08005 0.00012 -0.00103 0.00146 0.00043 3.08047 D185 -2.68548 0.00291 -0.00242 0.03242 0.02999 -2.65549 D186 1.50007 -0.00087 -0.00122 -0.00189 -0.00311 1.49696 D187 -0.60181 -0.00018 -0.00031 0.00495 0.00470 -0.59710 D188 1.56794 0.00248 -0.00464 0.03176 0.02708 1.59502 D189 -0.52969 -0.00130 -0.00343 -0.00255 -0.00602 -0.53571 D190 -2.63157 -0.00061 -0.00253 0.00429 0.00179 -2.62978 D191 -0.62039 0.00340 -0.00166 0.03870 0.03702 -0.58337 D192 -2.71802 -0.00038 -0.00046 0.00439 0.00391 -2.71411 D193 1.46329 0.00031 0.00045 0.01123 0.01173 1.47501 D194 -0.55374 0.00118 0.00419 0.00561 0.00975 -0.54399 D195 -2.60744 0.00000 0.00114 -0.00314 -0.00196 -2.60940 D196 1.65092 0.00076 0.00264 0.00068 0.00323 1.65415 D197 2.41166 0.00014 -0.00604 -0.01849 -0.02459 2.38707 D198 -0.74014 0.00034 -0.00145 -0.00165 -0.00300 -0.74313 D199 -1.80426 0.00055 -0.00356 -0.01114 -0.01477 -1.81903 D200 1.32713 0.00075 0.00103 0.00571 0.00682 1.33395 D201 0.19730 -0.00123 -0.00422 -0.02315 -0.02747 0.16983 D202 -2.95449 -0.00102 0.00038 -0.00631 -0.00588 -2.96037 D203 1.60383 -0.00023 0.00669 0.00837 0.01508 1.61891 D204 -0.47948 -0.00057 0.00678 -0.00136 0.00543 -0.47405 D205 -2.59130 -0.00003 0.00631 0.00419 0.01053 -2.58077 D206 -0.51405 -0.00109 0.00484 -0.00439 0.00048 -0.51357 D207 -2.59736 -0.00144 0.00492 -0.01412 -0.00917 -2.60653 D208 1.57401 -0.00089 0.00446 -0.00856 -0.00407 1.56994 D209 -2.60354 0.00090 0.00172 0.02655 0.02828 -2.57527 D210 1.59633 0.00056 0.00180 0.01682 0.01863 1.61496 D211 -0.51548 0.00110 0.00133 0.02237 0.02373 -0.49175 D212 1.11266 0.00058 -0.00599 0.00410 -0.00187 1.11080 D213 -1.02594 0.00043 -0.00781 -0.00327 -0.01112 -1.03706 D214 -3.03811 0.00010 -0.00595 -0.00642 -0.01231 -3.05042 D215 1.03205 -0.00135 0.01337 -0.01369 -0.00024 1.03181 D216 -3.12803 -0.00091 0.01204 -0.00548 0.00658 -3.12145 D217 -1.08589 -0.00045 0.01392 -0.00633 0.00749 -1.07841 D218 -0.50598 0.00006 -0.00215 -0.00611 -0.00820 -0.51417 D219 1.54490 -0.00030 0.00038 -0.00843 -0.00800 1.53690 D220 -2.70051 -0.00150 0.00037 -0.02398 -0.02357 -2.72407 D221 1.56906 0.00062 -0.00071 0.00124 0.00057 1.56963 D222 -2.66325 0.00025 0.00183 -0.00108 0.00076 -2.66248 D223 -0.62546 -0.00094 0.00182 -0.01663 -0.01481 -0.64027 D224 -2.62785 0.00080 -0.00164 0.00367 0.00207 -2.62578 D225 -0.57697 0.00044 0.00089 0.00135 0.00227 -0.57471 D226 1.46081 -0.00076 0.00088 -0.01420 -0.01330 1.44751 D227 1.28416 0.00068 -0.00117 0.01965 0.01848 1.30264 D228 -2.85689 0.00044 -0.00006 0.00967 0.00961 -2.84727 D229 -0.79579 0.00085 -0.00215 0.02038 0.01823 -0.77757 D230 -1.03929 0.00212 0.00022 0.01678 0.01717 -1.02212 D231 1.05051 0.00028 0.00141 0.00521 0.00659 1.05711 D232 -3.13036 -0.00040 0.00046 -0.01168 -0.01140 3.14142 D233 -3.06564 0.00127 -0.00261 0.00897 0.00657 -3.05907 D234 -0.97584 -0.00056 -0.00142 -0.00260 -0.00401 -0.97985 D235 1.12648 -0.00125 -0.00238 -0.01949 -0.02201 1.10447 D236 1.17652 0.00159 -0.00001 0.02047 0.02067 1.19720 D237 -3.01686 -0.00025 0.00118 0.00890 0.01010 -3.00677 D238 -0.91454 -0.00093 0.00023 -0.00799 -0.00790 -0.92245 D239 1.00252 -0.00007 -0.01152 -0.01182 -0.02340 0.97912 D240 -1.18068 -0.00008 -0.01117 -0.01965 -0.03085 -1.21152 D241 3.03901 0.00008 -0.01001 -0.01294 -0.02287 3.01614 D242 0.00519 -0.00040 0.00286 -0.00290 -0.00028 0.00491 D243 -3.12612 -0.00062 -0.00179 -0.02019 -0.02174 3.13533 Item Value Threshold Converged? Maximum Force 0.015454 0.000450 NO RMS Force 0.002224 0.000300 NO Maximum Displacement 1.617610 0.001800 NO RMS Displacement 0.347287 0.001200 NO Predicted change in Energy=-6.612313D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 14:18:39 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 -7.616855 0.604282 0.616534 2 6 0 -5.675229 -0.102245 -0.589083 3 6 0 -6.349720 0.336158 -1.889116 4 6 0 -7.858025 0.043819 -1.809083 5 6 0 -8.402455 0.332610 -0.440732 6 1 0 -5.929842 -0.262079 -2.712112 7 1 0 -8.351610 0.709147 -2.542564 8 1 0 -9.480236 0.357742 -0.291551 9 1 0 -5.818234 -1.181585 -0.421727 10 8 0 -6.245233 0.615234 0.545408 11 8 0 -4.331497 0.251557 -0.651069 12 8 0 -6.097345 1.694107 -2.192907 13 1 0 -6.253496 2.207092 -1.384107 14 8 0 -8.026590 -1.326153 -2.186296 15 1 0 -8.959156 -1.555440 -2.055743 16 6 0 -8.276075 0.968666 1.932229 17 8 0 -7.686711 0.863426 3.142918 18 8 0 -9.398811 1.435471 1.918047 19 6 0 -6.399418 0.303986 3.445340 20 1 0 -6.299620 -0.708428 3.029808 21 1 0 -5.586670 0.944401 3.090725 22 1 0 -6.386309 0.251166 4.542336 23 6 0 -2.355922 -1.187814 -0.499784 24 6 0 -0.973112 0.717386 -0.839741 25 6 0 -1.872273 1.602503 0.047511 26 6 0 -2.707747 0.755611 1.022833 27 6 0 -3.413177 -0.381600 0.260060 28 1 0 -1.624765 -1.589411 0.228375 29 1 0 -2.564196 2.126996 -0.639621 30 1 0 -2.025696 0.328273 1.775610 31 1 0 -3.957245 -1.025470 0.967485 32 1 0 -0.592593 1.307285 -1.692478 33 8 0 -1.665841 -0.357791 -1.438575 34 8 0 0.118208 0.289496 -0.048693 35 8 0 -1.109763 2.520199 0.805583 36 1 0 -0.365864 2.824758 0.259773 37 8 0 -3.641342 1.532833 1.743481 38 1 0 -4.319669 1.810161 1.104195 39 6 0 -2.919052 -2.393613 -1.242128 40 8 0 -2.032944 -2.907452 -2.111013 41 8 0 -4.008987 -2.893432 -1.029952 42 6 0 -2.469176 -4.077460 -2.826749 43 1 0 -2.677769 -4.896683 -2.125846 44 1 0 -3.375516 -3.853483 -3.404440 45 1 0 -1.635643 -4.333444 -3.490824 46 6 0 2.457441 0.645794 -0.372271 47 6 0 3.746579 -1.087211 0.606614 48 6 0 3.018719 -2.011899 -0.404857 49 6 0 1.512385 -1.700812 -0.414279 50 6 0 1.241559 -0.198618 -0.769671 51 1 0 3.212717 0.582249 -1.176409 52 1 0 3.155616 -3.050708 -0.059178 53 1 0 1.028596 -2.339998 -1.168053 54 1 0 1.070914 -0.099535 -1.852325 55 1 0 3.810517 -1.567311 1.594171 56 8 0 3.023996 0.119577 0.839122 57 8 0 5.033595 -0.807344 0.103566 58 8 0 3.498392 -1.851422 -1.726557 59 1 0 4.408080 -2.194225 -1.736458 60 8 0 0.954564 -2.066314 0.839675 61 1 0 1.073518 -1.311589 1.438725 62 6 0 2.113834 2.119153 -0.186688 63 8 0 3.006342 2.749962 0.599516 64 8 0 1.165183 2.680607 -0.702287 65 6 0 2.738074 4.141099 0.867263 66 1 0 2.779645 4.720394 -0.064476 67 1 0 1.746823 4.251794 1.325019 68 1 0 3.526379 4.450801 1.562836 69 6 0 7.340916 -1.442267 0.186375 70 6 0 7.444087 0.797089 -0.726591 71 6 0 6.851961 1.469681 0.538915 72 6 0 6.513507 0.442424 1.635835 73 6 0 6.148672 -0.912922 1.000308 74 1 0 8.010050 -1.992963 0.868757 75 1 0 5.928080 1.994976 0.244651 76 1 0 7.425166 0.306319 2.242636 77 1 0 5.908479 -1.640862 1.791310 78 1 0 6.655398 0.566316 -1.460206 79 8 0 8.153175 -0.411026 -0.380501 80 8 0 8.366320 1.615086 -1.362150 81 1 0 9.065341 1.794128 -0.706237 82 8 0 7.791929 2.385782 1.091233 83 1 0 7.799828 3.167183 0.517127 84 8 0 5.526150 0.893583 2.533361 85 1 0 4.732281 1.137671 2.021405 86 6 0 6.889698 -2.416290 -0.922787 87 8 0 7.492411 -2.237110 -2.109431 88 8 0 6.048087 -3.275669 -0.757505 89 1 0 8.124092 -1.490959 -2.008015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1304193 0.0223527 0.0206694 Leave Link 202 at Sat Mar 29 14:18:39 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 7711.5287572611 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 Sat Mar 29 14:18:39 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= 710 710 714 714 714 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 14:18:42 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 Sat Mar 29 14:18:42 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= 0.015022 -0.012792 -0.006756 Rot= 0.999996 0.002832 0.000065 0.000471 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= -2856.86244280258 Leave Link 401 at Sat Mar 29 14:18:47 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= -2856.67162664011 DIIS: error= 4.89D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.67162664011 IErMin= 1 ErrMin= 4.89D-03 ErrMax= 4.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-01 BMatP= 1.54D-01 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.89D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.423 Goal= None Shift= 0.000 GapD= 1.423 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.81D-04 MaxDP=5.23D-02 OVMax= 5.17D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 7.80D-04 CP: 9.97D-01 E= -2856.95065010865 Delta-E= -0.279023468538 Rises=F Damp=F DIIS: error= 2.08D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95065010865 IErMin= 2 ErrMin= 2.08D-03 ErrMax= 2.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-03 BMatP= 1.54D-01 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.08D-02 Coeff-Com: -0.245D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.240D-01 0.102D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.06D-04 MaxDP=2.14D-02 DE=-2.79D-01 OVMax= 2.62D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 2.02D-04 CP: 9.97D-01 1.05D+00 E= -2856.94541130465 Delta-E= 0.005238803999 Rises=F Damp=F DIIS: error= 3.52D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95065010865 IErMin= 2 ErrMin= 2.08D-03 ErrMax= 3.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-02 BMatP= 5.56D-03 IDIUse=3 WtCom= 1.44D-01 WtEn= 8.56D-01 Coeff-Com: -0.482D-01 0.668D+00 0.380D+00 Coeff-En: 0.000D+00 0.659D+00 0.341D+00 Coeff: -0.696D-02 0.661D+00 0.346D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=1.54D-02 DE= 5.24D-03 OVMax= 2.45D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 4.63D-05 CP: 9.97D-01 1.07D+00 4.44D-01 E= -2856.95640601871 Delta-E= -0.010994714065 Rises=F Damp=F DIIS: error= 3.84D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95640601871 IErMin= 4 ErrMin= 3.84D-04 ErrMax= 3.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-04 BMatP= 5.56D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03 Coeff-Com: -0.233D-01 0.265D+00 0.173D+00 0.584D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.232D-01 0.264D+00 0.173D+00 0.586D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.59D-05 MaxDP=3.68D-03 DE=-1.10D-02 OVMax= 4.19D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.14D-05 CP: 9.97D-01 1.08D+00 4.53D-01 7.12D-01 E= -2856.95655475796 Delta-E= -0.000148739251 Rises=F Damp=F DIIS: error= 2.35D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95655475796 IErMin= 5 ErrMin= 2.35D-04 ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 2.73D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 Coeff-Com: -0.666D-02 0.600D-01 0.484D-01 0.386D+00 0.513D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.272D+00 0.728D+00 Coeff: -0.664D-02 0.599D-01 0.483D-01 0.386D+00 0.513D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.48D-03 DE=-1.49D-04 OVMax= 1.45D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 6.40D-06 CP: 9.97D-01 1.08D+00 4.56D-01 8.16D-01 6.71D-01 E= -2856.95662862927 Delta-E= -0.000073871302 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95662862927 IErMin= 6 ErrMin= 3.32D-05 ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-06 BMatP= 1.01D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.969D-03 0.275D-02 0.615D-02 0.125D+00 0.241D+00 0.626D+00 Coeff: -0.969D-03 0.275D-02 0.615D-02 0.125D+00 0.241D+00 0.626D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=2.04D-04 DE=-7.39D-05 OVMax= 3.34D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.95665985331 Delta-E= -0.000031224046 Rises=F Damp=F DIIS: error= 8.39D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95665985331 IErMin= 1 ErrMin= 8.39D-05 ErrMax= 8.39D-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= 0.203 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=2.04D-04 DE=-3.12D-05 OVMax= 3.85D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.46D-05 CP: 1.00D+00 E= -2856.95666553037 Delta-E= -0.000005677055 Rises=F Damp=F DIIS: error= 4.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95666553037 IErMin= 2 ErrMin= 4.03D-05 ErrMax= 4.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-06 BMatP= 7.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D+00 0.759D+00 Coeff: 0.241D+00 0.759D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.14D-06 MaxDP=3.46D-04 DE=-5.68D-06 OVMax= 6.67D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.14D-06 CP: 1.00D+00 9.97D-01 E= -2856.95666472806 Delta-E= 0.000000802311 Rises=F Damp=F DIIS: error= 6.36D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95666553037 IErMin= 2 ErrMin= 4.03D-05 ErrMax= 6.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-06 BMatP= 1.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.471D-02 0.557D+00 0.438D+00 Coeff: 0.471D-02 0.557D+00 0.438D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=2.48D-04 DE= 8.02D-07 OVMax= 4.76D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 6.64D-07 CP: 1.00D+00 1.01D+00 4.58D-01 E= -2856.95666687558 Delta-E= -0.000002147528 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95666687558 IErMin= 4 ErrMin= 1.29D-05 ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 1.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-02 0.335D+00 0.285D+00 0.385D+00 Coeff: -0.491D-02 0.335D+00 0.285D+00 0.385D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.94D-07 MaxDP=5.88D-05 DE=-2.15D-06 OVMax= 7.92D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 1.01D+00 4.63D-01 4.52D-01 E= -2856.95666696359 Delta-E= -0.000000088005 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95666696359 IErMin= 5 ErrMin= 1.54D-06 ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-09 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-02 0.167D+00 0.144D+00 0.217D+00 0.474D+00 Coeff: -0.295D-02 0.167D+00 0.144D+00 0.217D+00 0.474D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.43D-08 MaxDP=7.18D-06 DE=-8.80D-08 OVMax= 7.01D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.38D-08 CP: 1.00D+00 1.01D+00 4.62D-01 4.56D-01 7.66D-01 E= -2856.95666696553 Delta-E= -0.000000001939 Rises=F Damp=F DIIS: error= 4.07D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95666696553 IErMin= 6 ErrMin= 4.07D-07 ErrMax= 4.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 2.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-03 0.264D-01 0.235D-01 0.412D-01 0.218D+00 0.692D+00 Coeff: -0.616D-03 0.264D-01 0.235D-01 0.412D-01 0.218D+00 0.692D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=1.96D-06 DE=-1.94D-09 OVMax= 2.32D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 1.01D+00 4.63D-01 4.60D-01 8.23D-01 CP: 8.51D-01 E= -2856.95666696572 Delta-E= -0.000000000195 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95666696572 IErMin= 7 ErrMin= 1.87D-07 ErrMax= 1.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-11 BMatP= 1.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.801D-04-0.104D-02-0.495D-03 0.301D-02 0.841D-01 0.424D+00 Coeff-Com: 0.491D+00 Coeff: -0.801D-04-0.104D-02-0.495D-03 0.301D-02 0.841D-01 0.424D+00 Coeff: 0.491D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=8.65D-09 MaxDP=1.20D-06 DE=-1.95D-10 OVMax= 1.54D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 6.33D-09 CP: 1.00D+00 1.01D+00 4.62D-01 4.62D-01 8.31D-01 CP: 8.85D-01 6.55D-01 E= -2856.95666696560 Delta-E= 0.000000000120 Rises=F Damp=F DIIS: error= 9.46D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.95666696572 IErMin= 8 ErrMin= 9.46D-08 ErrMax= 9.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-12 BMatP= 4.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.546D-04-0.510D-02-0.429D-02-0.516D-02 0.132D-01 0.139D+00 Coeff-Com: 0.313D+00 0.549D+00 Coeff: 0.546D-04-0.510D-02-0.429D-02-0.516D-02 0.132D-01 0.139D+00 Coeff: 0.313D+00 0.549D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.32D-09 MaxDP=3.90D-07 DE= 1.20D-10 OVMax= 5.09D-07 SCF Done: E(RB3LYP) = -2856.95666697 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0087 KE= 2.832239459144D+03 PE=-2.211607950964D+04 EE= 8.715354626269D+03 Leave Link 502 at Sat Mar 29 14:22:16 2014, MaxMem= 1048576000 cpu: 1662.1 (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 Sat Mar 29 14:22:17 2014, MaxMem= 1048576000 cpu: 4.5 (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 Sat Mar 29 14:22:17 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 Sat Mar 29 14:23:12 2014, MaxMem= 1048576000 cpu: 441.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.46848277D+00 2.01476581D-02-5.52498611D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001081104 -0.003502058 0.001673025 2 6 0.007442834 -0.003089321 -0.002092875 3 6 -0.000125342 -0.002801634 -0.003970517 4 6 -0.000244113 0.001780299 -0.003630923 5 6 -0.002462681 0.000512080 0.001751307 6 1 -0.001444004 0.003367884 0.003660189 7 1 0.001767609 -0.002399029 0.001908739 8 1 0.002694612 0.000504026 0.000324258 9 1 -0.000099219 0.003807395 0.000150451 10 8 -0.002085639 0.000999817 0.003737578 11 8 -0.003055847 -0.005790134 -0.000386188 12 8 0.000071072 0.000501147 0.001466192 13 1 -0.000146146 0.001194413 0.000285908 14 8 0.000058363 -0.000851694 0.000123591 15 1 -0.000872325 -0.001208313 0.000482278 16 6 -0.003723939 0.012161708 0.006512360 17 8 0.001115528 -0.000692566 -0.005371409 18 8 0.001480905 -0.005789184 -0.004291342 19 6 0.000879481 -0.002830030 -0.000647000 20 1 0.000924861 0.002775992 0.000695681 21 1 -0.000521780 -0.002663798 -0.000218693 22 1 0.000969750 -0.000544673 -0.004521392 23 6 0.002633942 -0.000382565 -0.001062226 24 6 0.002755062 0.004176066 -0.006449084 25 6 0.000561455 0.003050229 0.001173755 26 6 0.002277526 -0.002236936 0.002741935 27 6 -0.000384800 0.000397097 0.005106153 28 1 -0.002757269 0.001168950 -0.001026000 29 1 0.001466721 -0.002575808 0.002432285 30 1 -0.002775981 0.001499519 -0.003306441 31 1 0.001990108 0.001764785 -0.002859936 32 1 -0.002879744 -0.004360249 0.004477787 33 8 -0.000547119 -0.000620997 0.001885383 34 8 -0.004683132 -0.008764732 -0.000036496 35 8 -0.005573292 0.000523423 0.002681700 36 1 -0.002226010 0.000022718 -0.001574770 37 8 0.000380383 0.002230148 0.000513787 38 1 -0.001086872 -0.000753656 0.000503238 39 6 -0.004262798 -0.007819672 -0.003061557 40 8 0.000618159 0.003788366 0.001446880 41 8 0.003270258 0.005768286 0.001691347 42 6 -0.000087913 -0.001498362 -0.001068531 43 1 0.000424021 0.002187644 -0.002611488 44 1 0.002786407 -0.001233445 0.001686439 45 1 -0.003450691 0.000522266 0.002311947 46 6 0.007263544 -0.000851219 -0.003496890 47 6 -0.000756167 -0.000699548 0.003068950 48 6 -0.001045511 -0.004577614 -0.002418785 49 6 -0.002017015 -0.002729383 -0.003009292 50 6 -0.002500500 0.001013517 -0.004879860 51 1 -0.002539302 0.000927328 0.002676965 52 1 -0.000999716 0.003466398 -0.001866522 53 1 0.001655837 0.002877733 0.003717793 54 1 0.000837076 -0.001411486 0.003750227 55 1 0.000294413 0.002939196 -0.003631864 56 8 0.002653513 0.002994903 0.000672004 57 8 0.001115265 0.004517099 0.005398370 58 8 -0.001511252 0.001526436 -0.000435757 59 1 -0.000325362 -0.001467509 0.000155233 60 8 -0.000460394 0.000684444 0.001332083 61 1 -0.001633062 0.000667786 0.000114833 62 6 0.004168698 0.003916323 0.007812210 63 8 -0.002794356 -0.005469112 -0.003022318 64 8 0.010551999 0.002082606 -0.004776139 65 6 0.000158980 0.003060698 0.000917198 66 1 -0.000104064 -0.001244072 0.003254492 67 1 0.003354648 0.000157758 -0.001014430 68 1 -0.003521621 -0.000222969 -0.002902987 69 6 0.006200977 -0.004177414 0.001045107 70 6 0.001465228 0.000984503 -0.005135869 71 6 -0.000945984 0.001073313 0.001074696 72 6 0.000928232 -0.001171099 0.000457393 73 6 -0.002145163 -0.003957261 0.001744682 74 1 -0.002796711 0.001058780 -0.003104265 75 1 0.001932493 -0.001442628 0.000310539 76 1 -0.003508049 -0.000394444 -0.003587808 77 1 0.000820444 0.003281398 -0.002471954 78 1 0.002553355 0.000987919 0.002759677 79 8 -0.001308522 -0.000596389 0.001569668 80 8 -0.001336566 -0.000268909 -0.002776498 81 1 -0.001691734 0.000490157 0.001189861 82 8 0.000106178 -0.000828439 0.000387477 83 1 -0.000295813 0.001054090 0.000251333 84 8 -0.002365224 0.001488595 -0.000857352 85 1 -0.000802162 -0.002221960 0.000102856 86 6 -0.003138098 -0.004179453 -0.003484298 87 8 0.000384704 0.001719167 0.003897726 88 8 0.004559176 0.003230489 0.000578234 89 1 -0.000453705 -0.000585129 0.001395961 ------------------------------------------------------------------- Cartesian Forces: Max 0.012161708 RMS 0.002859551 Leave Link 716 at Sat Mar 29 14:23:12 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 0.022107045 RMS 0.003709248 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 = .37092D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 4.99D-03 DEPred=-6.61D-03 R=-7.55D-01 Trust test=-7.55D-01 RLast= 5.82D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62786. Iteration 1 RMS(Cart)= 0.20984541 RMS(Int)= 0.00344993 Iteration 2 RMS(Cart)= 0.01829860 RMS(Int)= 0.00005089 Iteration 3 RMS(Cart)= 0.00006919 RMS(Int)= 0.00004834 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004834 ITry= 1 IFail=0 DXMaxC= 1.03D+00 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54151 -0.00238 -0.00150 0.00000 -0.00150 2.54002 R2 2.59555 -0.00237 -0.00232 0.00000 -0.00232 2.59324 R3 2.86491 -0.00671 -0.00199 0.00000 -0.00199 2.86293 R4 2.88901 0.00074 -0.00136 0.00000 -0.00137 2.88764 R5 2.08165 -0.00370 -0.01518 0.00000 -0.01518 2.06647 R6 2.75586 -0.00088 -0.00263 0.00000 -0.00263 2.75323 R7 2.62844 -0.00485 -0.00577 0.00000 -0.00577 2.62267 R8 2.90726 0.00137 -0.00296 0.00000 -0.00296 2.90430 R9 2.07999 -0.00512 -0.01639 0.00000 -0.01639 2.06361 R10 2.67248 0.00124 0.00407 0.00000 0.00407 2.67655 R11 2.83597 0.00142 0.00356 0.00000 0.00357 2.83954 R12 2.09093 -0.00350 -0.01374 0.00000 -0.01374 2.07718 R13 2.70404 0.00191 0.00606 0.00000 0.00606 2.71010 R14 2.05668 -0.00261 -0.00793 0.00000 -0.00793 2.04875 R15 2.72170 -0.00150 -0.00123 0.00000 -0.00123 2.72047 R16 1.83381 0.00089 0.00148 0.00000 0.00148 1.83529 R17 1.83147 0.00119 0.00191 0.00000 0.00191 1.83338 R18 2.55232 -0.00724 -0.00752 0.00000 -0.00752 2.54480 R19 2.29790 -0.00354 -0.00908 0.00000 -0.00908 2.28881 R20 2.71329 0.00230 0.00279 0.00000 0.00279 2.71608 R21 2.07664 -0.00274 -0.01015 0.00000 -0.01015 2.06650 R22 2.06702 -0.00188 -0.01307 0.00000 -0.01307 2.05395 R23 2.07557 -0.00448 -0.01358 0.00000 -0.01358 2.06200 R24 2.89389 -0.00414 -0.00010 0.00000 -0.00010 2.89379 R25 2.09247 -0.00292 -0.01278 0.00000 -0.01278 2.07969 R26 2.70335 -0.00264 -0.00084 0.00000 -0.00084 2.70251 R27 2.87967 -0.00129 0.00346 0.00000 0.00346 2.88313 R28 2.91480 0.00875 0.00258 0.00000 0.00258 2.91738 R29 2.08722 -0.00678 -0.01841 0.00000 -0.01841 2.06880 R30 2.66879 -0.00014 -0.00183 0.00000 -0.00183 2.66696 R31 2.67236 0.00259 -0.00026 0.00000 -0.00026 2.67210 R32 2.90705 0.00083 -0.00133 0.00000 -0.00134 2.90571 R33 2.09240 -0.00365 -0.01288 0.00000 -0.01288 2.07952 R34 2.67132 -0.00326 0.00262 0.00000 0.00262 2.67393 R35 2.91085 -0.00044 -0.00027 0.00000 -0.00026 2.91059 R36 2.08255 -0.00456 -0.01557 0.00000 -0.01557 2.06698 R37 2.66914 0.00180 0.00330 0.00000 0.00330 2.67244 R38 2.07958 -0.00385 -0.01333 0.00000 -0.01333 2.06626 R39 2.68579 0.00693 -0.00085 0.00000 -0.00085 2.68494 R40 1.83610 -0.00081 0.00161 0.00000 0.00161 1.83771 R41 1.83773 0.00021 0.00074 0.00000 0.00074 1.83847 R42 2.53827 -0.00240 -0.00607 0.00000 -0.00607 2.53221 R43 2.30112 -0.00500 -0.00815 0.00000 -0.00815 2.29297 R44 2.71982 -0.00004 0.00145 0.00000 0.00145 2.72127 R45 2.07518 -0.00338 -0.01048 0.00000 -0.01048 2.06470 R46 2.07470 -0.00344 -0.01055 0.00000 -0.01055 2.06414 R47 2.07121 -0.00415 -0.01281 0.00000 -0.01281 2.05841 R48 2.89648 0.01799 0.01184 0.00000 0.01186 2.90833 R49 2.08823 -0.00374 -0.01383 0.00000 -0.01383 2.07440 R50 2.71580 -0.00139 -0.00164 0.00000 -0.00163 2.71416 R51 2.88039 -0.00043 0.00728 0.00000 0.00728 2.88767 R52 2.93237 0.00031 0.00134 0.00000 0.00133 2.93370 R53 2.07857 -0.00453 -0.01579 0.00000 -0.01579 2.06279 R54 2.69412 -0.00344 -0.00184 0.00000 -0.00184 2.69228 R55 2.66431 -0.00091 -0.00173 0.00000 -0.00173 2.66257 R56 2.90668 -0.00254 -0.00297 0.00000 -0.00298 2.90370 R57 2.08501 -0.00397 -0.01376 0.00000 -0.01376 2.07125 R58 2.67430 -0.00035 0.00179 0.00000 0.00179 2.67609 R59 2.96165 -0.00139 0.00324 0.00000 0.00324 2.96489 R60 2.07937 -0.00495 -0.01689 0.00000 -0.01689 2.06248 R61 2.68392 0.00175 0.00465 0.00000 0.00465 2.68857 R62 2.07962 -0.00395 -0.01424 0.00000 -0.01424 2.06538 R63 2.71140 -0.00402 -0.00598 0.00000 -0.00598 2.70542 R64 1.83716 0.00021 0.00046 0.00000 0.00046 1.83762 R65 1.83471 0.00039 0.00101 0.00000 0.00101 1.83572 R66 2.54420 -0.00529 -0.00458 0.00000 -0.00458 2.53962 R67 2.29974 -0.00524 -0.00798 0.00000 -0.00798 2.29176 R68 2.72469 0.00176 0.00255 0.00000 0.00255 2.72724 R69 2.07479 -0.00342 -0.01055 0.00000 -0.01055 2.06424 R70 2.07386 -0.00344 -0.01082 0.00000 -0.01082 2.06304 R71 2.07109 -0.00444 -0.01331 0.00000 -0.01331 2.05779 R72 2.90560 0.00374 0.00327 0.00000 0.00327 2.90887 R73 2.08441 -0.00415 -0.01539 0.00000 -0.01539 2.06902 R74 2.70209 0.00163 0.00580 0.00000 0.00579 2.70789 R75 2.91689 -0.00222 0.00312 0.00000 0.00312 2.92002 R76 2.93029 0.00152 0.00626 0.00000 0.00625 2.93654 R77 2.08168 -0.00387 -0.01381 0.00000 -0.01381 2.06787 R78 2.72679 0.00276 0.00207 0.00000 0.00206 2.72886 R79 2.62091 -0.00116 -0.00120 0.00000 -0.00120 2.61972 R80 2.91106 -0.00078 -0.00111 0.00000 -0.00111 2.90995 R81 2.08392 -0.00239 -0.01206 0.00000 -0.01206 2.07186 R82 2.69101 0.00027 0.00181 0.00000 0.00181 2.69282 R83 2.91163 -0.00512 -0.00759 0.00000 -0.00757 2.90405 R84 2.08543 -0.00482 -0.01620 0.00000 -0.01620 2.06923 R85 2.66175 0.00150 0.00600 0.00000 0.00600 2.66774 R86 2.08151 -0.00412 -0.01442 0.00000 -0.01442 2.06709 R87 1.84276 -0.00032 0.00131 0.00000 0.00131 1.84407 R88 1.83240 0.00070 0.00150 0.00000 0.00150 1.83390 R89 1.84372 0.00004 0.00153 0.00000 0.00153 1.84526 R90 2.53779 -0.00456 -0.00715 0.00000 -0.00715 2.53065 R91 2.29441 -0.00537 -0.00960 0.00000 -0.00960 2.28481 R92 1.85737 -0.00059 0.00035 0.00000 0.00035 1.85771 A1 2.14626 0.00295 0.00096 0.00000 0.00097 2.14723 A2 2.06780 0.00738 0.00399 0.00000 0.00399 2.07178 A3 2.06832 -0.01029 -0.00490 0.00000 -0.00491 2.06342 A4 1.93146 -0.00006 0.00055 0.00000 0.00055 1.93201 A5 1.92623 -0.00135 -0.00311 0.00000 -0.00308 1.92315 A6 1.89166 0.00348 0.00861 0.00000 0.00864 1.90030 A7 1.88928 -0.00009 -0.00509 0.00000 -0.00510 1.88419 A8 1.96213 -0.00156 -0.01573 0.00000 -0.01575 1.94638 A9 1.86202 -0.00049 0.01504 0.00000 0.01506 1.87708 A10 1.91115 0.00050 0.00117 0.00000 0.00118 1.91232 A11 1.88774 -0.00051 -0.00344 0.00000 -0.00343 1.88431 A12 1.95983 -0.00043 -0.00106 0.00000 -0.00107 1.95876 A13 1.88558 -0.00006 -0.00659 0.00000 -0.00659 1.87899 A14 1.94829 0.00009 0.00228 0.00000 0.00228 1.95057 A15 1.86836 0.00039 0.00726 0.00000 0.00725 1.87562 A16 1.94608 -0.00053 -0.00383 0.00000 -0.00381 1.94226 A17 1.86356 -0.00004 -0.00658 0.00000 -0.00658 1.85698 A18 1.85845 0.00057 0.00190 0.00000 0.00190 1.86036 A19 1.90380 -0.00003 0.00104 0.00000 0.00106 1.90486 A20 1.96261 -0.00013 0.00060 0.00000 0.00059 1.96320 A21 1.92665 0.00017 0.00651 0.00000 0.00651 1.93316 A22 2.14569 -0.00198 -0.00184 0.00000 -0.00182 2.14387 A23 2.05560 0.00017 -0.00373 0.00000 -0.00373 2.05188 A24 2.08137 0.00182 0.00578 0.00000 0.00577 2.08714 A25 2.01162 0.00024 0.00324 0.00000 0.00323 2.01485 A26 2.06686 -0.00444 -0.00459 0.00000 -0.00459 2.06227 A27 1.87532 0.00152 0.00217 0.00000 0.00217 1.87750 A28 1.88005 0.00148 0.00291 0.00000 0.00291 1.88295 A29 2.17664 -0.02211 -0.02498 0.00000 -0.02450 2.15214 A30 2.07559 0.00571 -0.00196 0.00000 -0.00148 2.07411 A31 2.03003 0.01655 0.02608 0.00000 0.02656 2.05660 A32 2.22735 -0.01702 -0.01079 0.00000 -0.01079 2.21656 A33 1.93986 0.00032 0.00364 0.00000 0.00364 1.94350 A34 1.94956 0.00129 0.00308 0.00000 0.00308 1.95264 A35 1.81296 0.00203 0.00419 0.00000 0.00419 1.81715 A36 1.92765 -0.00230 -0.00493 0.00000 -0.00493 1.92273 A37 1.90951 -0.00082 -0.00347 0.00000 -0.00346 1.90605 A38 1.92100 -0.00030 -0.00223 0.00000 -0.00223 1.91877 A39 1.89708 0.00077 -0.00463 0.00000 -0.00463 1.89244 A40 1.93178 0.00094 0.00140 0.00000 0.00145 1.93323 A41 1.98577 -0.00431 0.00056 0.00000 0.00053 1.98630 A42 1.90018 -0.00054 0.00115 0.00000 0.00114 1.90132 A43 1.85186 0.00150 0.00029 0.00000 0.00030 1.85216 A44 1.89408 0.00174 0.00121 0.00000 0.00118 1.89527 A45 1.91607 0.00178 0.00359 0.00000 0.00359 1.91966 A46 1.97669 -0.00227 -0.00298 0.00000 -0.00292 1.97378 A47 1.87730 0.00883 0.00572 0.00000 0.00574 1.88304 A48 1.82164 -0.00022 -0.00074 0.00000 -0.00077 1.82087 A49 1.90456 0.00060 0.00860 0.00000 0.00864 1.91320 A50 1.96640 -0.00885 -0.01374 0.00000 -0.01377 1.95264 A51 1.94484 -0.00128 -0.00125 0.00000 -0.00119 1.94365 A52 1.85369 -0.00132 -0.00202 0.00000 -0.00202 1.85167 A53 1.94611 0.00660 0.00621 0.00000 0.00619 1.95229 A54 1.89109 0.00101 -0.00686 0.00000 -0.00687 1.88422 A55 1.88636 -0.00375 0.00505 0.00000 0.00504 1.89140 A56 1.94160 -0.00132 -0.00181 0.00000 -0.00181 1.93979 A57 1.91899 0.00071 0.00307 0.00000 0.00312 1.92211 A58 1.88644 -0.00066 -0.00771 0.00000 -0.00772 1.87872 A59 1.96008 -0.00012 0.00191 0.00000 0.00190 1.96197 A60 1.91283 -0.00029 -0.00282 0.00000 -0.00282 1.91001 A61 1.93499 0.00024 0.00304 0.00000 0.00302 1.93802 A62 1.84829 0.00006 0.00192 0.00000 0.00192 1.85021 A63 1.93665 -0.00448 -0.00536 0.00000 -0.00535 1.93130 A64 1.85533 0.00352 0.00551 0.00000 0.00548 1.86081 A65 1.92693 -0.00012 -0.00551 0.00000 -0.00548 1.92145 A66 1.89463 0.00155 0.00830 0.00000 0.00835 1.90299 A67 1.93079 0.00004 -0.00354 0.00000 -0.00354 1.92725 A68 1.91776 -0.00034 0.00113 0.00000 0.00110 1.91886 A69 1.98240 0.00032 -0.01035 0.00000 -0.01027 1.97213 A70 2.01541 0.00700 -0.00179 0.00000 -0.00179 2.01362 A71 1.89149 -0.00343 -0.00408 0.00000 -0.00408 1.88742 A72 1.85726 0.00096 -0.00354 0.00000 -0.00354 1.85372 A73 1.95416 -0.00118 -0.00695 0.00000 -0.00694 1.94722 A74 2.17813 -0.00466 -0.00926 0.00000 -0.00926 2.16887 A75 2.14859 0.00588 0.01662 0.00000 0.01663 2.16521 A76 2.01830 -0.00132 -0.00530 0.00000 -0.00530 2.01300 A77 1.92476 0.00064 0.00369 0.00000 0.00370 1.92846 A78 1.92414 0.00053 0.00242 0.00000 0.00242 1.92657 A79 1.83450 0.00066 0.00831 0.00000 0.00832 1.84282 A80 1.90840 -0.00069 -0.00511 0.00000 -0.00511 1.90329 A81 1.93579 -0.00055 -0.00443 0.00000 -0.00442 1.93137 A82 1.93548 -0.00053 -0.00444 0.00000 -0.00443 1.93105 A83 1.89846 -0.00191 -0.00112 0.00000 -0.00114 1.89732 A84 1.90662 -0.00397 -0.00647 0.00000 -0.00642 1.90020 A85 1.96629 0.02061 0.03216 0.00000 0.03213 1.99842 A86 1.89958 0.00351 -0.00281 0.00000 -0.00275 1.89683 A87 1.87367 -0.00906 -0.01441 0.00000 -0.01435 1.85932 A88 1.91790 -0.00949 -0.00863 0.00000 -0.00860 1.90930 A89 1.93093 -0.00004 0.00531 0.00000 0.00529 1.93622 A90 1.95302 0.00192 -0.00264 0.00000 -0.00261 1.95041 A91 1.89009 0.00746 0.01261 0.00000 0.01260 1.90269 A92 1.82606 -0.00003 -0.00201 0.00000 -0.00201 1.82406 A93 1.93256 -0.00210 -0.01277 0.00000 -0.01274 1.91982 A94 1.93139 -0.00769 -0.00153 0.00000 -0.00153 1.92986 A95 1.92072 -0.00076 -0.00479 0.00000 -0.00479 1.91594 A96 1.87406 0.00065 0.00176 0.00000 0.00177 1.87583 A97 1.96299 0.00131 0.00340 0.00000 0.00341 1.96640 A98 1.89004 -0.00042 -0.00545 0.00000 -0.00545 1.88459 A99 1.87893 -0.00059 -0.00004 0.00000 -0.00005 1.87889 A100 1.93619 -0.00026 0.00460 0.00000 0.00461 1.94080 A101 1.94386 0.00338 0.00139 0.00000 0.00143 1.94529 A102 1.89366 -0.00278 -0.00931 0.00000 -0.00932 1.88434 A103 1.90411 0.00245 0.01179 0.00000 0.01178 1.91589 A104 1.90230 -0.00001 -0.00124 0.00000 -0.00124 1.90106 A105 1.95952 -0.00373 -0.00221 0.00000 -0.00218 1.95734 A106 1.85734 0.00053 -0.00103 0.00000 -0.00104 1.85630 A107 1.88206 0.01816 0.02197 0.00000 0.02203 1.90409 A108 1.92915 -0.01682 -0.01509 0.00000 -0.01514 1.91401 A109 1.92365 0.00125 0.00182 0.00000 0.00205 1.92570 A110 1.90940 -0.00199 -0.00939 0.00000 -0.00940 1.90001 A111 1.90549 -0.00111 0.01133 0.00000 0.01141 1.91689 A112 1.91366 0.00085 -0.01068 0.00000 -0.01070 1.90295 A113 1.95226 0.00249 -0.00547 0.00000 -0.00543 1.94683 A114 2.06216 -0.00787 -0.00733 0.00000 -0.00733 2.05482 A115 1.86156 -0.00092 -0.00070 0.00000 -0.00070 1.86087 A116 1.87192 0.00087 0.00149 0.00000 0.00149 1.87341 A117 1.95472 -0.00412 -0.01169 0.00000 -0.01157 1.94315 A118 2.17742 0.00490 0.00276 0.00000 0.00288 2.18030 A119 2.15077 -0.00089 0.00712 0.00000 0.00725 2.15802 A120 2.02323 -0.00026 -0.00367 0.00000 -0.00367 2.01956 A121 1.92243 0.00067 0.00351 0.00000 0.00352 1.92595 A122 1.92073 0.00051 0.00180 0.00000 0.00180 1.92253 A123 1.83037 0.00129 0.00816 0.00000 0.00817 1.83855 A124 1.91235 -0.00043 -0.00400 0.00000 -0.00400 1.90836 A125 1.94149 -0.00099 -0.00448 0.00000 -0.00447 1.93702 A126 1.93526 -0.00095 -0.00451 0.00000 -0.00451 1.93075 A127 1.89102 -0.00073 -0.00525 0.00000 -0.00525 1.88577 A128 1.98455 -0.00231 -0.00730 0.00000 -0.00728 1.97727 A129 1.95084 0.00522 0.00297 0.00000 0.00297 1.95381 A130 1.83457 0.00191 0.00469 0.00000 0.00470 1.83927 A131 1.88266 -0.00196 -0.00230 0.00000 -0.00230 1.88036 A132 1.91376 -0.00236 0.00714 0.00000 0.00713 1.92089 A133 1.94011 0.00056 0.00037 0.00000 0.00039 1.94050 A134 1.93378 -0.00149 -0.00434 0.00000 -0.00434 1.92944 A135 1.95204 -0.00033 -0.00121 0.00000 -0.00120 1.95085 A136 1.91364 -0.00027 -0.00506 0.00000 -0.00505 1.90858 A137 1.86968 -0.00086 -0.00610 0.00000 -0.00611 1.86357 A138 1.85141 0.00249 0.01679 0.00000 0.01678 1.86819 A139 1.95604 -0.00008 0.00327 0.00000 0.00327 1.95930 A140 1.88468 0.00001 -0.00363 0.00000 -0.00362 1.88106 A141 1.92146 0.00060 0.00461 0.00000 0.00461 1.92607 A142 1.90032 -0.00005 -0.00457 0.00000 -0.00458 1.89574 A143 1.87322 -0.00052 -0.00192 0.00000 -0.00190 1.87133 A144 1.92843 0.00004 0.00222 0.00000 0.00222 1.93066 A145 1.92294 0.00160 -0.00004 0.00000 -0.00002 1.92292 A146 1.86740 -0.00139 -0.00712 0.00000 -0.00712 1.86028 A147 1.97594 0.00130 0.00379 0.00000 0.00379 1.97973 A148 1.89012 0.00061 0.00333 0.00000 0.00333 1.89345 A149 1.95908 -0.00362 -0.00940 0.00000 -0.00942 1.94967 A150 1.84234 0.00155 0.01000 0.00000 0.00999 1.85233 A151 1.87245 0.00871 0.01584 0.00000 0.01580 1.88825 A152 1.95744 -0.01025 -0.02934 0.00000 -0.02930 1.92814 A153 1.90496 0.00099 0.00256 0.00000 0.00273 1.90769 A154 1.91514 0.00086 0.00865 0.00000 0.00862 1.92377 A155 1.89833 -0.00073 0.00672 0.00000 0.00675 1.90508 A156 1.91428 0.00076 -0.00375 0.00000 -0.00368 1.91060 A157 2.00398 0.00092 0.00383 0.00000 0.00383 2.00782 A158 1.85117 -0.00248 -0.00857 0.00000 -0.00857 1.84260 A159 1.86937 0.00072 0.00234 0.00000 0.00234 1.87171 A160 1.89246 -0.00019 0.00301 0.00000 0.00301 1.89547 A161 2.00375 -0.00579 -0.01564 0.00000 -0.01562 1.98813 A162 2.15490 0.00176 -0.00563 0.00000 -0.00561 2.14929 A163 2.12447 0.00404 0.02128 0.00000 0.02129 2.14577 A164 1.87397 -0.00260 -0.02033 0.00000 -0.02033 1.85364 D1 -0.02376 -0.00012 0.00497 0.00000 0.00497 -0.01879 D2 -3.13030 -0.00017 -0.00373 0.00000 -0.00375 -3.13405 D3 3.07415 0.00057 0.00627 0.00000 0.00627 3.08042 D4 -0.03240 0.00052 -0.00243 0.00000 -0.00245 -0.03485 D5 -0.34184 0.00014 0.00411 0.00000 0.00412 -0.33773 D6 2.84345 -0.00097 0.00262 0.00000 0.00261 2.84606 D7 2.76643 -0.00264 -0.09677 0.00000 -0.09689 2.66954 D8 -0.42309 0.00176 -0.02035 0.00000 -0.02024 -0.44333 D9 -0.41687 -0.00167 -0.09541 0.00000 -0.09552 -0.51239 D10 2.67679 0.00274 -0.01898 0.00000 -0.01887 2.65792 D11 1.04959 -0.00099 -0.01260 0.00000 -0.01260 1.03699 D12 -1.00126 -0.00090 -0.00342 0.00000 -0.00343 -1.00469 D13 -3.05902 -0.00081 -0.00953 0.00000 -0.00953 -3.06855 D14 -1.04132 0.00004 -0.00462 0.00000 -0.00462 -1.04594 D15 -3.09217 0.00013 0.00455 0.00000 0.00455 -3.08762 D16 1.13326 0.00022 -0.00155 0.00000 -0.00155 1.13171 D17 -3.07453 -0.00063 -0.02614 0.00000 -0.02614 -3.10067 D18 1.15781 -0.00055 -0.01697 0.00000 -0.01697 1.14084 D19 -0.89995 -0.00046 -0.02307 0.00000 -0.02307 -0.92302 D20 0.87613 -0.00070 -0.00557 0.00000 -0.00557 0.87056 D21 -1.24005 0.00026 -0.00119 0.00000 -0.00117 -1.24123 D22 2.92770 0.00245 0.01188 0.00000 0.01187 2.93957 D23 -2.83321 -0.00123 -0.01930 0.00000 -0.01935 -2.85256 D24 -0.69266 0.00011 -0.02300 0.00000 -0.02301 -0.71568 D25 1.37572 -0.00120 -0.02882 0.00000 -0.02876 1.34696 D26 0.67907 0.00082 0.01368 0.00000 0.01367 0.69275 D27 2.75703 0.00045 0.00882 0.00000 0.00880 2.76583 D28 -1.46760 0.00092 0.01402 0.00000 0.01401 -1.45359 D29 2.73127 0.00045 0.00650 0.00000 0.00649 2.73776 D30 -1.47396 0.00009 0.00163 0.00000 0.00162 -1.47234 D31 0.58460 0.00055 0.00683 0.00000 0.00682 0.59142 D32 -1.50221 0.00095 0.01256 0.00000 0.01256 -1.48964 D33 0.57575 0.00058 0.00770 0.00000 0.00769 0.58344 D34 2.63431 0.00105 0.01290 0.00000 0.01290 2.64720 D35 -0.82358 -0.00046 -0.00011 0.00000 -0.00011 -0.82368 D36 1.33035 -0.00006 0.00235 0.00000 0.00236 1.33271 D37 -2.89278 0.00016 0.00011 0.00000 0.00010 -2.89268 D38 -0.17090 -0.00037 -0.01356 0.00000 -0.01357 -0.18447 D39 2.93515 -0.00035 -0.00485 0.00000 -0.00487 2.93029 D40 -2.22474 0.00001 -0.00388 0.00000 -0.00389 -2.22863 D41 0.88131 0.00003 0.00483 0.00000 0.00482 0.88613 D42 1.91509 -0.00010 -0.01338 0.00000 -0.01338 1.90171 D43 -1.26205 -0.00008 -0.00467 0.00000 -0.00468 -1.26673 D44 3.04302 -0.00060 0.00136 0.00000 0.00137 3.04439 D45 0.90674 -0.00025 0.00446 0.00000 0.00445 0.91120 D46 -1.22371 -0.00024 -0.00205 0.00000 -0.00206 -1.22577 D47 2.05858 -0.00316 -0.08369 0.00000 -0.08372 1.97485 D48 -2.16783 -0.00163 -0.07340 0.00000 -0.07337 -2.24120 D49 -0.08861 -0.00003 -0.07183 0.00000 -0.07182 -0.16043 D50 -0.09318 0.00006 0.00610 0.00000 0.00588 -0.08730 D51 3.09521 -0.00400 -0.06958 0.00000 -0.06937 3.02585 D52 -0.91971 0.00050 0.00001 0.00000 0.00001 -0.91970 D53 1.24192 -0.00132 -0.00145 0.00000 -0.00145 1.24048 D54 -2.97133 0.00016 -0.00006 0.00000 -0.00006 -2.97140 D55 3.06277 0.00293 0.01948 0.00000 0.01950 3.08227 D56 1.03005 0.00028 0.01092 0.00000 0.01093 1.04098 D57 -1.07546 -0.00031 0.00643 0.00000 0.00643 -1.06903 D58 0.97674 0.00254 0.02013 0.00000 0.02013 0.99687 D59 -1.05598 -0.00011 0.01157 0.00000 0.01155 -1.04443 D60 3.12169 -0.00071 0.00708 0.00000 0.00706 3.12875 D61 -1.16139 0.00268 0.01706 0.00000 0.01707 -1.14432 D62 3.08907 0.00002 0.00850 0.00000 0.00850 3.09757 D63 0.98357 -0.00057 0.00401 0.00000 0.00400 0.98757 D64 1.06708 0.00300 0.01059 0.00000 0.01062 1.07771 D65 -1.01709 0.00182 0.01472 0.00000 0.01472 -1.00236 D66 -3.02539 -0.00060 0.01311 0.00000 0.01313 -3.01226 D67 2.91507 -0.00045 0.00923 0.00000 0.00924 2.92431 D68 -0.29784 0.00044 0.01673 0.00000 0.01675 -0.28109 D69 -1.28323 -0.00099 0.00403 0.00000 0.00402 -1.27921 D70 1.78705 -0.00010 0.01152 0.00000 0.01153 1.79858 D71 0.75634 0.00002 0.00612 0.00000 0.00609 0.76243 D72 -2.45657 0.00092 0.01361 0.00000 0.01360 -2.44297 D73 2.88370 -0.00109 0.01648 0.00000 0.01649 2.90019 D74 0.82776 -0.00083 0.02653 0.00000 0.02654 0.85430 D75 -1.29003 -0.00220 0.02644 0.00000 0.02645 -1.26358 D76 0.85541 -0.00060 0.01689 0.00000 0.01689 0.87230 D77 -1.20053 -0.00034 0.02695 0.00000 0.02694 -1.17359 D78 2.96487 -0.00171 0.02685 0.00000 0.02685 2.99172 D79 -1.32917 0.00577 0.03234 0.00000 0.03233 -1.29684 D80 2.89808 0.00602 0.04240 0.00000 0.04238 2.94046 D81 0.78029 0.00465 0.04230 0.00000 0.04229 0.82258 D82 -0.95884 -0.00188 -0.02623 0.00000 -0.02624 -0.98508 D83 -3.04221 -0.00269 -0.02851 0.00000 -0.02854 -3.07074 D84 1.17691 0.00129 -0.03133 0.00000 -0.03135 1.14556 D85 -2.83228 -0.01048 -0.01980 0.00000 -0.01975 -2.85203 D86 -0.75458 -0.00297 -0.00718 0.00000 -0.00721 -0.76179 D87 1.26018 -0.00802 -0.01082 0.00000 -0.01083 1.24935 D88 -0.86704 0.00250 0.01127 0.00000 0.01124 -0.85579 D89 1.22033 0.00216 0.00499 0.00000 0.00499 1.22532 D90 -3.03039 0.00175 0.00363 0.00000 0.00362 -3.02677 D91 1.16621 0.00079 0.00404 0.00000 0.00402 1.17023 D92 -3.02961 0.00045 -0.00224 0.00000 -0.00224 -3.03184 D93 -0.99714 0.00004 -0.00360 0.00000 -0.00360 -1.00074 D94 -3.01111 -0.00239 0.00082 0.00000 0.00080 -3.01031 D95 -0.92374 -0.00273 -0.00546 0.00000 -0.00546 -0.92920 D96 1.10872 -0.00314 -0.00682 0.00000 -0.00682 1.10190 D97 0.64584 0.00162 0.00712 0.00000 0.00712 0.65295 D98 2.78914 0.00171 0.01311 0.00000 0.01312 2.80226 D99 -1.42000 -0.00017 0.00680 0.00000 0.00680 -1.41321 D100 -1.12059 0.00083 -0.02434 0.00000 -0.02432 -1.14491 D101 0.96383 -0.00169 -0.02315 0.00000 -0.02315 0.94069 D102 3.07738 -0.00088 -0.02158 0.00000 -0.02157 3.05582 D103 3.09139 0.00139 -0.01505 0.00000 -0.01505 3.07634 D104 -1.10738 -0.00113 -0.01387 0.00000 -0.01388 -1.12125 D105 1.00617 -0.00032 -0.01229 0.00000 -0.01230 0.99388 D106 1.05728 0.00136 -0.01747 0.00000 -0.01747 1.03981 D107 -3.14149 -0.00117 -0.01629 0.00000 -0.01629 3.12540 D108 -1.02794 -0.00035 -0.01471 0.00000 -0.01471 -1.04265 D109 1.22334 0.00138 0.00068 0.00000 0.00070 1.22404 D110 -0.93108 0.00036 -0.00703 0.00000 -0.00704 -0.93813 D111 -3.00460 0.00055 -0.00642 0.00000 -0.00642 -3.01102 D112 2.13394 0.01032 0.09900 0.00000 0.09893 2.23287 D113 -2.06279 0.00924 0.09190 0.00000 0.09196 -1.97083 D114 0.05542 0.00005 0.07013 0.00000 0.07014 0.12556 D115 3.10926 0.00008 0.00321 0.00000 0.00318 3.11244 D116 0.03758 -0.00030 -0.00311 0.00000 -0.00308 0.03450 D117 -1.07434 0.00005 0.00166 0.00000 0.00165 -1.07269 D118 1.03474 -0.00004 -0.00075 0.00000 -0.00074 1.03400 D119 3.12145 -0.00001 0.00010 0.00000 0.00010 3.12156 D120 -2.74272 -0.01016 -0.03079 0.00000 -0.03070 -2.77342 D121 1.44153 0.00048 -0.01997 0.00000 -0.01994 1.42159 D122 -0.65267 0.00132 -0.00803 0.00000 -0.00806 -0.66073 D123 1.46917 -0.01099 -0.02309 0.00000 -0.02304 1.44612 D124 -0.62976 -0.00034 -0.01227 0.00000 -0.01229 -0.64205 D125 -2.72397 0.00050 -0.00033 0.00000 -0.00041 -2.72437 D126 -0.66752 -0.00999 -0.02939 0.00000 -0.02934 -0.69686 D127 -2.76645 0.00065 -0.01857 0.00000 -0.01859 -2.78503 D128 1.42253 0.00149 -0.00663 0.00000 -0.00670 1.41583 D129 1.30610 -0.00171 0.01809 0.00000 0.01810 1.32420 D130 -0.76449 0.00085 0.02473 0.00000 0.02475 -0.73974 D131 -2.81165 0.01516 0.04830 0.00000 0.04833 -2.76331 D132 2.75073 -0.00125 0.01269 0.00000 0.01269 2.76341 D133 -0.41537 -0.00623 -0.02392 0.00000 -0.02394 -0.43931 D134 -1.44285 0.00273 0.02083 0.00000 0.02090 -1.42196 D135 1.67424 -0.00224 -0.01578 0.00000 -0.01573 1.65851 D136 0.62039 -0.00352 0.00500 0.00000 0.00497 0.62535 D137 -2.54570 -0.00850 -0.03161 0.00000 -0.03166 -2.57737 D138 1.60480 -0.00078 -0.00622 0.00000 -0.00621 1.59859 D139 -0.44880 -0.00023 0.00186 0.00000 0.00187 -0.44692 D140 -2.58362 -0.00118 -0.00734 0.00000 -0.00732 -2.59094 D141 -0.42401 -0.00190 -0.00544 0.00000 -0.00545 -0.42946 D142 -2.47761 -0.00136 0.00264 0.00000 0.00264 -2.47498 D143 1.67075 -0.00231 -0.00656 0.00000 -0.00656 1.66419 D144 -2.55744 0.00141 -0.01048 0.00000 -0.01049 -2.56793 D145 1.67214 0.00196 -0.00240 0.00000 -0.00241 1.66974 D146 -0.46268 0.00101 -0.01160 0.00000 -0.01160 -0.47428 D147 -0.70651 -0.00034 -0.00688 0.00000 -0.00689 -0.71340 D148 -2.79794 -0.00130 -0.01063 0.00000 -0.01064 -2.80857 D149 1.40314 0.00514 0.00633 0.00000 0.00634 1.40947 D150 -2.33617 -0.00314 -0.03336 0.00000 -0.03338 -2.36954 D151 -0.21623 0.00032 -0.02672 0.00000 -0.02668 -0.24292 D152 1.80042 -0.00558 -0.03753 0.00000 -0.03756 1.76286 D153 1.00730 -0.00015 0.01060 0.00000 0.01062 1.01792 D154 3.10112 0.00010 0.00398 0.00000 0.00398 3.10510 D155 -1.16541 0.00053 0.00390 0.00000 0.00392 -1.16149 D156 3.05097 -0.00004 0.00697 0.00000 0.00697 3.05794 D157 -1.13840 0.00021 0.00035 0.00000 0.00034 -1.13806 D158 0.87826 0.00064 0.00027 0.00000 0.00028 0.87854 D159 -1.13766 -0.00092 0.00940 0.00000 0.00940 -1.12826 D160 0.95616 -0.00067 0.00277 0.00000 0.00276 0.95892 D161 2.97282 -0.00023 0.00269 0.00000 0.00270 2.97552 D162 1.18672 0.00152 0.00797 0.00000 0.00796 1.19468 D163 -2.97767 0.00099 0.00407 0.00000 0.00408 -2.97360 D164 -0.91259 -0.00003 0.00006 0.00000 0.00006 -0.91253 D165 -2.52716 -0.00912 -0.01233 0.00000 -0.01234 -2.53950 D166 -0.45728 0.00175 -0.00023 0.00000 -0.00023 -0.45751 D167 1.63191 -0.00031 0.00157 0.00000 0.00158 1.63349 D168 1.66732 -0.00775 -0.00088 0.00000 -0.00089 1.66644 D169 -2.54598 0.00312 0.01123 0.00000 0.01122 -2.53476 D170 -0.45679 0.00106 0.01302 0.00000 0.01303 -0.44376 D171 -0.38596 -0.00616 0.00250 0.00000 0.00250 -0.38346 D172 1.68392 0.00472 0.01460 0.00000 0.01461 1.69853 D173 -2.51008 0.00266 0.01640 0.00000 0.01642 -2.49366 D174 1.50028 0.00272 0.01254 0.00000 0.01255 1.51283 D175 -0.66321 -0.00080 0.00361 0.00000 0.00361 -0.65961 D176 -2.74304 0.00098 0.00700 0.00000 0.00700 -2.73604 D177 2.52774 0.00507 0.05733 0.00000 0.05727 2.58501 D178 -1.65131 0.00569 0.06031 0.00000 0.06037 -1.59094 D179 0.47367 0.00057 0.03874 0.00000 0.03875 0.51242 D180 -3.10785 -0.00239 -0.02349 0.00000 -0.02347 -3.13132 D181 0.05780 0.00240 0.01270 0.00000 0.01267 0.07048 D182 -1.11214 0.00017 0.00101 0.00000 0.00101 -1.11113 D183 0.99814 0.00039 -0.00053 0.00000 -0.00053 0.99761 D184 3.08047 0.00026 -0.00027 0.00000 -0.00026 3.08021 D185 -2.65549 -0.00453 -0.01883 0.00000 -0.01883 -2.67432 D186 1.49696 0.00204 0.00195 0.00000 0.00195 1.49891 D187 -0.59710 0.00104 -0.00295 0.00000 -0.00297 -0.60007 D188 1.59502 -0.00506 -0.01700 0.00000 -0.01699 1.57803 D189 -0.53571 0.00150 0.00378 0.00000 0.00379 -0.53193 D190 -2.62978 0.00050 -0.00112 0.00000 -0.00113 -2.63091 D191 -0.58337 -0.00429 -0.02324 0.00000 -0.02324 -0.60660 D192 -2.71411 0.00228 -0.00246 0.00000 -0.00246 -2.71656 D193 1.47501 0.00128 -0.00736 0.00000 -0.00737 1.46764 D194 -0.54399 -0.00233 -0.00612 0.00000 -0.00612 -0.55010 D195 -2.60940 -0.00141 0.00123 0.00000 0.00122 -2.60819 D196 1.65415 0.00097 -0.00203 0.00000 -0.00202 1.65214 D197 2.38707 -0.00023 0.01544 0.00000 0.01545 2.40252 D198 -0.74313 -0.00118 0.00188 0.00000 0.00186 -0.74127 D199 -1.81903 0.00070 0.00927 0.00000 0.00929 -1.80974 D200 1.33395 -0.00025 -0.00428 0.00000 -0.00430 1.32964 D201 0.16983 0.00071 0.01725 0.00000 0.01727 0.18710 D202 -2.96037 -0.00025 0.00369 0.00000 0.00368 -2.95669 D203 1.61891 -0.00008 -0.00947 0.00000 -0.00947 1.60944 D204 -0.47405 0.00002 -0.00341 0.00000 -0.00341 -0.47746 D205 -2.58077 -0.00039 -0.00661 0.00000 -0.00662 -2.58739 D206 -0.51357 0.00091 -0.00030 0.00000 -0.00030 -0.51388 D207 -2.60653 0.00101 0.00576 0.00000 0.00575 -2.60078 D208 1.56994 0.00060 0.00255 0.00000 0.00254 1.57249 D209 -2.57527 -0.00102 -0.01775 0.00000 -0.01776 -2.59302 D210 1.61496 -0.00092 -0.01170 0.00000 -0.01170 1.60326 D211 -0.49175 -0.00133 -0.01490 0.00000 -0.01491 -0.50666 D212 1.11080 0.00045 0.00117 0.00000 0.00117 1.11196 D213 -1.03706 0.00093 0.00698 0.00000 0.00699 -1.03007 D214 -3.05042 0.00074 0.00773 0.00000 0.00772 -3.04270 D215 1.03181 -0.00106 0.00015 0.00000 0.00014 1.03195 D216 -3.12145 -0.00115 -0.00413 0.00000 -0.00414 -3.12559 D217 -1.07841 -0.00064 -0.00470 0.00000 -0.00468 -1.08308 D218 -0.51417 -0.00128 0.00515 0.00000 0.00513 -0.50904 D219 1.53690 -0.00048 0.00502 0.00000 0.00501 1.54191 D220 -2.72407 0.00125 0.01480 0.00000 0.01479 -2.70928 D221 1.56963 -0.00135 -0.00036 0.00000 -0.00036 1.56927 D222 -2.66248 -0.00055 -0.00048 0.00000 -0.00048 -2.66297 D223 -0.64027 0.00118 0.00930 0.00000 0.00930 -0.63097 D224 -2.62578 -0.00162 -0.00130 0.00000 -0.00131 -2.62709 D225 -0.57471 -0.00083 -0.00142 0.00000 -0.00143 -0.57614 D226 1.44751 0.00091 0.00835 0.00000 0.00835 1.45585 D227 1.30264 0.00062 -0.01160 0.00000 -0.01160 1.29104 D228 -2.84727 0.00055 -0.00604 0.00000 -0.00604 -2.85331 D229 -0.77757 0.00021 -0.01144 0.00000 -0.01144 -0.78901 D230 -1.02212 -0.00411 -0.01078 0.00000 -0.01082 -1.03294 D231 1.05711 0.00086 -0.00414 0.00000 -0.00413 1.05297 D232 3.14142 0.00096 0.00716 0.00000 0.00720 -3.13456 D233 -3.05907 -0.00368 -0.00412 0.00000 -0.00417 -3.06325 D234 -0.97985 0.00128 0.00252 0.00000 0.00252 -0.97733 D235 1.10447 0.00138 0.01382 0.00000 0.01385 1.11832 D236 1.19720 -0.00390 -0.01298 0.00000 -0.01303 1.18417 D237 -3.00677 0.00106 -0.00634 0.00000 -0.00634 -3.01311 D238 -0.92245 0.00116 0.00496 0.00000 0.00500 -0.91745 D239 0.97912 0.00147 0.01469 0.00000 0.01471 0.99382 D240 -1.21152 0.00121 0.01937 0.00000 0.01937 -1.19215 D241 3.01614 0.00145 0.01436 0.00000 0.01434 3.03048 D242 0.00491 -0.00008 0.00018 0.00000 0.00023 0.00514 D243 3.13533 0.00083 0.01365 0.00000 0.01360 -3.13426 Item Value Threshold Converged? Maximum Force 0.022107 0.000450 NO RMS Force 0.003709 0.000300 NO Maximum Displacement 1.033036 0.001800 NO RMS Displacement 0.217758 0.001200 NO Predicted change in Energy=-2.908767D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 14:23:12 2014, MaxMem= 1048576000 cpu: 1.7 (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 -7.629367 0.384329 0.684771 2 6 0 -5.641847 -0.091893 -0.558883 3 6 0 -6.387258 0.280694 -1.839721 4 6 0 -7.847686 -0.187558 -1.740106 5 6 0 -8.399468 0.036676 -0.360569 6 1 0 -5.922612 -0.257570 -2.668498 7 1 0 -8.417444 0.418081 -2.459005 8 1 0 -9.465660 -0.058369 -0.188562 9 1 0 -5.664080 -1.173519 -0.399518 10 8 0 -6.269672 0.544606 0.591507 11 8 0 -4.340714 0.383815 -0.641970 12 8 0 -6.298064 1.664473 -2.128337 13 1 0 -6.496328 2.148098 -1.309793 14 8 0 -7.860818 -1.570980 -2.117848 15 1 0 -8.758839 -1.909893 -1.976618 16 6 0 -8.294239 0.665185 2.016790 17 8 0 -7.674588 0.503060 3.201362 18 8 0 -9.450181 1.026635 2.028034 19 6 0 -6.362554 -0.039874 3.424051 20 1 0 -6.248235 -1.015147 2.942791 21 1 0 -5.581607 0.637445 3.088312 22 1 0 -6.306537 -0.164953 4.506572 23 6 0 -2.310369 -0.967662 -0.487258 24 6 0 -0.985579 0.938647 -0.961336 25 6 0 -1.883955 1.858864 -0.107249 26 6 0 -2.676731 1.055448 0.936950 27 6 0 -3.362351 -0.151026 0.268654 28 1 0 -1.549863 -1.306543 0.232426 29 1 0 -2.604302 2.313796 -0.803733 30 1 0 -1.967564 0.699941 1.690002 31 1 0 -3.852469 -0.768359 1.026442 32 1 0 -0.625392 1.479945 -1.842113 33 8 0 -1.676403 -0.171672 -1.492095 34 8 0 0.113695 0.543531 -0.164520 35 8 0 -1.132404 2.849103 0.568606 36 1 0 -0.416927 3.141538 -0.021550 37 8 0 -3.615946 1.852737 1.631319 38 1 0 -4.313899 2.071081 0.989700 39 6 0 -2.864350 -2.228704 -1.143461 40 8 0 -1.987016 -2.761986 -2.004540 41 8 0 -3.935840 -2.727489 -0.868807 42 6 0 -2.413489 -3.979841 -2.643799 43 1 0 -2.584679 -4.762258 -1.900650 44 1 0 -3.335973 -3.812480 -3.204268 45 1 0 -1.601691 -4.258027 -3.314684 46 6 0 2.499122 0.750382 -0.456073 47 6 0 3.633771 -1.077262 0.527710 48 6 0 2.859493 -1.933981 -0.509892 49 6 0 1.381028 -1.515883 -0.529662 50 6 0 1.219487 0.005738 -0.876353 51 1 0 3.256516 0.618815 -1.239681 52 1 0 2.911525 -2.977738 -0.179421 53 1 0 0.873761 -2.108591 -1.292925 54 1 0 1.065701 0.111526 -1.953247 55 1 0 3.647570 -1.565316 1.504009 56 8 0 2.993300 0.173435 0.762861 57 8 0 4.951280 -0.880292 0.068823 58 8 0 3.364858 -1.787295 -1.824619 59 1 0 4.246322 -2.197897 -1.831190 60 8 0 0.769383 -1.851332 0.710306 61 1 0 0.921854 -1.109305 1.318426 62 6 0 2.323443 2.256856 -0.269718 63 8 0 3.284416 2.767299 0.518995 64 8 0 1.471856 2.928831 -0.811939 65 6 0 3.200895 4.186149 0.769386 66 1 0 3.326304 4.744137 -0.161285 67 1 0 2.234086 4.433717 1.211908 68 1 0 4.008749 4.403735 1.466383 69 6 0 7.248937 -1.571839 0.262208 70 6 0 7.419891 0.682884 -0.619392 71 6 0 6.754783 1.342979 0.620234 72 6 0 6.343231 0.306808 1.682404 73 6 0 6.016027 -1.037197 1.012914 74 1 0 7.864165 -2.130540 0.975022 75 1 0 5.855880 1.868875 0.277516 76 1 0 7.210927 0.167199 2.335562 77 1 0 5.718513 -1.761914 1.776320 78 1 0 6.679449 0.460065 -1.393683 79 8 0 8.099022 -0.534404 -0.242208 80 8 0 8.366699 1.513602 -1.198420 81 1 0 9.024372 1.688674 -0.499079 82 8 0 7.659608 2.249990 1.244082 83 1 0 7.713625 3.036879 0.678686 84 8 0 5.291351 0.744753 2.515874 85 1 0 4.526563 0.978390 1.955514 86 6 0 6.856570 -2.537142 -0.878799 87 8 0 7.549791 -2.351386 -2.009413 88 8 0 6.003028 -3.385582 -0.762750 89 1 0 8.174023 -1.613356 -1.830382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1313977 0.0224712 0.0208890 Leave Link 202 at Sat Mar 29 14:23:12 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 7729.4734671874 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 Sat Mar 29 14:23:12 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= 1.05D-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= 716 716 716 716 719 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 14:23:15 2014, MaxMem= 1048576000 cpu: 20.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 14:23:15 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= 0.005603 -0.004692 -0.003124 Rot= 0.999999 0.000990 0.000039 0.000170 Ang= 0.12 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.009425 0.008109 0.003676 Rot= 0.999998 -0.001712 -0.000031 -0.000309 Ang= -0.20 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.72D-01 Max alpha theta= 6.502 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 14:23:19 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= 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= -2856.96354903898 DIIS: error= 2.59D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96354903898 IErMin= 1 ErrMin= 2.59D-04 ErrMax= 2.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-04 BMatP= 2.45D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 19.211 Goal= None Shift= 0.000 RMSDP=4.36D-05 MaxDP=3.22D-03 OVMax= 2.67D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.36D-05 CP: 1.00D+00 E= -2856.96365437438 Delta-E= -0.000105335399 Rises=F Damp=F DIIS: error= 3.16D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96365437438 IErMin= 1 ErrMin= 2.59D-04 ErrMax= 3.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-04 BMatP= 2.45D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03 Coeff-Com: 0.467D+00 0.533D+00 Coeff-En: 0.264D+00 0.736D+00 Coeff: 0.467D+00 0.533D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.94D-05 MaxDP=2.75D-03 DE=-1.05D-04 OVMax= 2.46D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.77D-05 CP: 1.00D+00 8.21D-01 E= -2856.96376115182 Delta-E= -0.000106777437 Rises=F Damp=F DIIS: error= 1.82D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96376115182 IErMin= 3 ErrMin= 1.82D-04 ErrMax= 1.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-05 BMatP= 2.01D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03 Coeff-Com: 0.185D-01 0.349D+00 0.633D+00 Coeff-En: 0.000D+00 0.263D+00 0.737D+00 Coeff: 0.185D-01 0.349D+00 0.633D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=8.53D-06 MaxDP=1.36D-03 DE=-1.07D-04 OVMax= 1.35D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 4.58D-06 CP: 1.00D+00 8.96D-01 6.39D-01 E= -2856.96379950724 Delta-E= -0.000038355423 Rises=F Damp=F DIIS: error= 7.44D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96379950724 IErMin= 4 ErrMin= 7.44D-05 ErrMax= 7.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-06 BMatP= 6.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01 0.206D+00 0.422D+00 0.384D+00 Coeff: -0.123D-01 0.206D+00 0.422D+00 0.384D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=3.67D-04 DE=-3.84D-05 OVMax= 5.60D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96393899208 Delta-E= -0.000139484837 Rises=F Damp=F DIIS: error= 6.43D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96393899208 IErMin= 1 ErrMin= 6.43D-05 ErrMax= 6.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-06 BMatP= 7.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=3.67D-04 DE=-1.39D-04 OVMax= 2.59D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.33D-05 CP: 1.00D+00 E= -2856.96394485281 Delta-E= -0.000005860729 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96394485281 IErMin= 2 ErrMin= 2.71D-05 ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-07 BMatP= 7.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D+00 0.869D+00 Coeff: 0.131D+00 0.869D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=2.80D-04 DE=-5.86D-06 OVMax= 4.94D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.36D-06 CP: 1.00D+00 1.01D+00 E= -2856.96394351684 Delta-E= 0.000001335975 Rises=F Damp=F DIIS: error= 5.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96394485281 IErMin= 2 ErrMin= 2.71D-05 ErrMax= 5.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-06 BMatP= 8.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-02 0.644D+00 0.361D+00 Coeff: -0.491D-02 0.644D+00 0.361D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=1.97D-04 DE= 1.34D-06 OVMax= 3.39D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.40D-07 CP: 1.00D+00 1.01D+00 3.62D-01 E= -2856.96394546046 Delta-E= -0.000001943628 Rises=F Damp=F DIIS: error= 3.41D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96394546046 IErMin= 4 ErrMin= 3.41D-06 ErrMax= 3.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-08 BMatP= 8.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.496D-02 0.362D+00 0.212D+00 0.431D+00 Coeff: -0.496D-02 0.362D+00 0.212D+00 0.431D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=2.03D-05 DE=-1.94D-06 OVMax= 2.03D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 1.01D+00 3.71D-01 6.05D-01 E= -2856.96394547626 Delta-E= -0.000000015792 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96394547626 IErMin= 5 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-10 BMatP= 2.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-02 0.126D+00 0.750D-01 0.222D+00 0.579D+00 Coeff: -0.203D-02 0.126D+00 0.750D-01 0.222D+00 0.579D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.81D-08 MaxDP=4.16D-06 DE=-1.58D-08 OVMax= 3.96D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.14D-08 CP: 1.00D+00 1.01D+00 3.71D-01 6.26D-01 8.14D-01 E= -2856.96394547712 Delta-E= -0.000000000868 Rises=F Damp=F DIIS: error= 3.54D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96394547712 IErMin= 6 ErrMin= 3.54D-07 ErrMax= 3.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-11 BMatP= 9.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-03 0.255D-01 0.157D-01 0.649D-01 0.280D+00 0.614D+00 Coeff: -0.503D-03 0.255D-01 0.157D-01 0.649D-01 0.280D+00 0.614D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=1.74D-06 DE=-8.68D-10 OVMax= 2.23D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 1.00D+00 1.01D+00 3.71D-01 6.33D-01 8.43D-01 CP: 8.09D-01 E= -2856.96394547698 Delta-E= 0.000000000142 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96394547712 IErMin= 7 ErrMin= 1.80D-07 ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-11 BMatP= 8.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-04-0.184D-03 0.222D-03 0.122D-01 0.104D+00 0.399D+00 Coeff-Com: 0.484D+00 Coeff: -0.603D-04-0.184D-03 0.222D-03 0.122D-01 0.104D+00 0.399D+00 Coeff: 0.484D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.22D-09 MaxDP=9.29D-07 DE= 1.42D-10 OVMax= 1.42D-06 SCF Done: E(RB3LYP) = -2856.96394548 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0086 KE= 2.832502580826D+03 PE=-2.215198182168D+04 EE= 8.733041828191D+03 Leave Link 502 at Sat Mar 29 14:26:13 2014, MaxMem= 1048576000 cpu: 1390.7 (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 Sat Mar 29 14:26:14 2014, MaxMem= 1048576000 cpu: 4.5 (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 Sat Mar 29 14:26:14 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 14:27:10 2014, MaxMem= 1048576000 cpu: 444.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.32247575D+00-2.06415851D-01-5.57288437D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001248021 -0.001626458 0.000053204 2 6 0.003591556 -0.002294523 -0.002200801 3 6 -0.000026545 -0.000161527 0.000227413 4 6 0.000435337 -0.000723479 0.000838054 5 6 -0.000262556 -0.000344314 0.000510070 6 1 0.001019734 0.001567465 -0.001189824 7 1 -0.000869158 -0.000730069 -0.001171171 8 1 -0.000393030 0.000715906 -0.000030131 9 1 -0.001905953 -0.000858208 0.000338207 10 8 -0.000035692 0.002962207 0.004457534 11 8 -0.001640796 -0.000319915 0.000574997 12 8 -0.000140913 -0.000349930 0.001276466 13 1 -0.000306693 0.000187738 -0.000061861 14 8 -0.000288516 0.000771208 -0.000008765 15 1 0.000144630 -0.000350037 0.000574333 16 6 0.000307283 -0.000476518 0.000449778 17 8 0.001792194 0.002142637 -0.000999401 18 8 -0.002456325 0.000426408 -0.000548019 19 6 -0.001785763 -0.001661652 -0.001915120 20 1 0.000089241 -0.000519424 -0.001003781 21 1 0.002289892 0.002210695 -0.002162315 22 1 0.000420032 -0.000430239 0.000110016 23 6 -0.000261135 0.000020544 -0.000979096 24 6 0.001228761 -0.000169076 0.000583944 25 6 0.000862576 0.000839359 0.001199069 26 6 0.000130127 0.000036070 0.000320160 27 6 0.000079855 0.000822691 -0.000298495 28 1 0.000140956 -0.000593268 0.000582807 29 1 -0.000665055 -0.000095206 -0.000628278 30 1 -0.000130025 -0.000642195 0.000929331 31 1 0.000216154 -0.000368365 0.000585436 32 1 0.000692725 0.000336153 -0.000556975 33 8 -0.001092950 0.000286234 0.000740295 34 8 -0.000974395 -0.000087560 -0.000253208 35 8 -0.001657899 -0.000507891 -0.000953027 36 1 0.000312273 -0.000444215 0.000239251 37 8 -0.000086668 0.000151033 -0.000228200 38 1 -0.000801027 -0.001003980 0.000802120 39 6 0.001326116 0.001472173 -0.000058386 40 8 -0.000210108 0.000127450 -0.000668337 41 8 -0.001110417 -0.000520985 0.000820269 42 6 -0.000344734 -0.000423835 -0.000097004 43 1 0.000041912 -0.000078826 0.000372588 44 1 -0.000247487 0.000204502 -0.000102016 45 1 0.000507918 0.000271158 -0.000090008 46 6 0.000707827 0.001300974 0.000857859 47 6 0.001271737 -0.000540480 0.000897297 48 6 -0.000733464 0.000230959 -0.000184571 49 6 -0.000692128 0.000161025 -0.001386172 50 6 -0.000078368 -0.001006661 0.000879709 51 1 -0.000148003 -0.000063655 -0.000962215 52 1 0.000487749 -0.000970384 -0.000726850 53 1 -0.001641569 -0.000126117 0.000191429 54 1 0.000777205 0.000712923 -0.000759535 55 1 -0.000807851 -0.000283987 0.000786647 56 8 0.001503263 0.001505319 0.000092294 57 8 -0.001258062 -0.000101390 -0.000841242 58 8 -0.000402499 0.000160003 0.000351356 59 1 0.000238337 -0.000177394 0.000124466 60 8 0.002285467 0.000256946 0.000748563 61 1 -0.001098275 0.000512717 -0.000356910 62 6 0.002045763 -0.002140941 0.002803801 63 8 -0.001704625 -0.000835147 0.000083397 64 8 -0.000031307 0.000834561 -0.002775429 65 6 -0.000205743 0.000636272 -0.000005379 66 1 0.000058911 0.000006581 -0.000321450 67 1 -0.000275061 -0.000061096 0.000202272 68 1 0.000379716 -0.000136387 0.000147433 69 6 -0.000419015 0.001264323 -0.000311014 70 6 0.000180495 0.001716074 -0.000698307 71 6 0.000272173 -0.000359399 0.000365242 72 6 -0.001373745 -0.000072676 -0.000159658 73 6 -0.000374243 0.001160449 -0.000108847 74 1 0.000705558 -0.000868191 -0.000101237 75 1 -0.000331048 0.000787367 -0.000566595 76 1 0.000259934 -0.000783656 0.000710941 77 1 0.000041285 -0.000718032 0.000388335 78 1 -0.001092585 0.000059513 0.000060689 79 8 0.000925018 -0.001769233 0.000583882 80 8 0.001045906 -0.002039422 0.000020667 81 1 -0.001300220 0.001036955 0.000254755 82 8 0.000972236 -0.000501355 -0.000785842 83 1 -0.000766445 0.000391884 0.000570764 84 8 0.001095749 0.001048229 -0.000803136 85 1 -0.000198234 -0.001152980 -0.000279183 86 6 0.000882180 0.001843307 0.000389187 87 8 0.000416653 0.000548572 0.001255087 88 8 -0.001172248 -0.001549106 -0.000319819 89 1 0.000368121 0.000312797 -0.000693802 ------------------------------------------------------------------- Cartesian Forces: Max 0.004457534 RMS 0.000976975 Leave Link 716 at Sat Mar 29 14:27:10 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 0.018436875 RMS 0.001696621 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 = .16966D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 6 ITU= 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00321 0.00324 0.00468 0.00473 0.00508 Eigenvalues --- 0.00511 0.00527 0.00593 0.00647 0.00655 Eigenvalues --- 0.00959 0.01017 0.01048 0.01050 0.01055 Eigenvalues --- 0.01270 0.01279 0.01301 0.01309 0.01315 Eigenvalues --- 0.01335 0.01367 0.01410 0.01416 0.01435 Eigenvalues --- 0.01458 0.01475 0.01504 0.01517 0.01525 Eigenvalues --- 0.01529 0.01531 0.01570 0.01588 0.01603 Eigenvalues --- 0.01642 0.01723 0.01823 0.02062 0.02178 Eigenvalues --- 0.02210 0.02259 0.02287 0.02679 0.02906 Eigenvalues --- 0.03055 0.03110 0.03230 0.03496 0.03762 Eigenvalues --- 0.04304 0.04336 0.04440 0.04461 0.04496 Eigenvalues --- 0.04556 0.04590 0.04720 0.04802 0.04835 Eigenvalues --- 0.04857 0.04886 0.04943 0.04995 0.05071 Eigenvalues --- 0.05177 0.05217 0.05296 0.05412 0.05474 Eigenvalues --- 0.05535 0.05736 0.05924 0.05971 0.06040 Eigenvalues --- 0.06334 0.06368 0.06539 0.06570 0.06653 Eigenvalues --- 0.06673 0.06752 0.06783 0.06821 0.06903 Eigenvalues --- 0.06976 0.07098 0.07111 0.07151 0.07467 Eigenvalues --- 0.07651 0.08106 0.08466 0.08878 0.09263 Eigenvalues --- 0.09290 0.09430 0.09708 0.10012 0.10218 Eigenvalues --- 0.10246 0.10477 0.10661 0.10698 0.10788 Eigenvalues --- 0.10809 0.11136 0.11316 0.12198 0.12343 Eigenvalues --- 0.13073 0.14697 0.14993 0.15249 0.15617 Eigenvalues --- 0.15942 0.15976 0.15999 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 0.16012 0.16025 0.16287 Eigenvalues --- 0.16536 0.16775 0.17106 0.17210 0.17403 Eigenvalues --- 0.17872 0.18230 0.18926 0.19344 0.19505 Eigenvalues --- 0.19702 0.19795 0.19917 0.20160 0.20347 Eigenvalues --- 0.20845 0.21185 0.21631 0.23234 0.23556 Eigenvalues --- 0.24753 0.24976 0.24985 0.24991 0.24998 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25401 0.25859 0.26129 0.26505 Eigenvalues --- 0.26620 0.26856 0.27223 0.27461 0.27622 Eigenvalues --- 0.27691 0.27773 0.27960 0.27970 0.28155 Eigenvalues --- 0.28384 0.28765 0.30097 0.30491 0.30526 Eigenvalues --- 0.30611 0.30689 0.30698 0.30751 0.30761 Eigenvalues --- 0.30854 0.30869 0.30933 0.30985 0.31024 Eigenvalues --- 0.31066 0.31109 0.31139 0.31158 0.31211 Eigenvalues --- 0.31433 0.31488 0.31531 0.31641 0.31756 Eigenvalues --- 0.31787 0.31880 0.31921 0.31930 0.31940 Eigenvalues --- 0.31946 0.32408 0.33491 0.33699 0.34802 Eigenvalues --- 0.37728 0.38244 0.38616 0.39708 0.40561 Eigenvalues --- 0.40673 0.40779 0.40814 0.40984 0.41560 Eigenvalues --- 0.41691 0.42072 0.42226 0.42367 0.42608 Eigenvalues --- 0.42826 0.43357 0.43502 0.43661 0.43735 Eigenvalues --- 0.44112 0.44438 0.44511 0.44899 0.46107 Eigenvalues --- 0.46938 0.51637 0.52269 0.52631 0.52804 Eigenvalues --- 0.53167 0.53247 0.53369 0.53536 0.53602 Eigenvalues --- 0.53741 0.53757 0.53840 0.54033 0.54132 Eigenvalues --- 0.54386 0.86022 0.89538 0.89800 0.90037 Eigenvalues --- 0.97478 RFO step: Lambda=-4.42780656D-03 EMin= 3.20828539D-03 Quartic linear search produced a step of -0.01349. Iteration 1 RMS(Cart)= 0.09784976 RMS(Int)= 0.00158640 Iteration 2 RMS(Cart)= 0.00313194 RMS(Int)= 0.00004504 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00004499 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004499 ITry= 1 IFail=0 DXMaxC= 5.08D-01 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 2.54002 -0.00082 -0.00001 0.00000 0.00011 2.54013 R2 2.59324 -0.00349 -0.00002 -0.00077 -0.00068 2.59256 R3 2.86293 -0.00530 -0.00002 -0.00515 -0.00516 2.85776 R4 2.88764 0.00038 -0.00001 -0.00146 -0.00157 2.88607 R5 2.06647 0.00094 -0.00012 0.00801 0.00789 2.07436 R6 2.75323 -0.00108 -0.00002 0.00254 0.00250 2.75573 R7 2.62267 -0.00299 -0.00005 0.00042 0.00037 2.62304 R8 2.90430 0.00255 -0.00002 0.00464 0.00450 2.90880 R9 2.06361 0.00056 -0.00013 0.00703 0.00690 2.07051 R10 2.67655 -0.00044 0.00003 -0.00207 -0.00204 2.67451 R11 2.83954 0.00103 0.00003 0.00093 0.00097 2.84051 R12 2.07718 0.00081 -0.00011 0.00696 0.00685 2.08404 R13 2.71010 -0.00055 0.00005 -0.00297 -0.00292 2.70718 R14 2.04875 0.00032 -0.00006 0.00349 0.00343 2.05218 R15 2.72047 0.00036 -0.00001 0.00098 0.00097 2.72144 R16 1.83529 0.00011 0.00001 -0.00026 -0.00025 1.83504 R17 1.83338 0.00007 0.00002 -0.00040 -0.00039 1.83299 R18 2.54480 -0.00416 -0.00006 0.00168 0.00162 2.54642 R19 2.28881 0.00247 -0.00007 0.00563 0.00556 2.29437 R20 2.71608 0.00031 0.00002 0.00194 0.00196 2.71805 R21 2.06650 0.00091 -0.00008 0.00502 0.00494 2.07144 R22 2.05395 0.00369 -0.00010 0.01018 0.01007 2.06402 R23 2.06200 0.00018 -0.00011 0.00558 0.00547 2.06747 R24 2.89379 -0.00120 0.00000 -0.00251 -0.00251 2.89128 R25 2.07969 0.00066 -0.00010 0.00636 0.00626 2.08595 R26 2.70251 -0.00052 -0.00001 -0.00044 -0.00042 2.70209 R27 2.88313 -0.00093 0.00003 -0.00452 -0.00449 2.87864 R28 2.91738 0.00100 0.00002 -0.00017 -0.00015 2.91723 R29 2.06880 0.00084 -0.00015 0.00831 0.00816 2.07696 R30 2.66696 0.00064 -0.00001 0.00093 0.00091 2.66787 R31 2.67210 -0.00057 0.00000 -0.00034 -0.00034 2.67176 R32 2.90571 0.00057 -0.00001 0.00141 0.00138 2.90709 R33 2.07952 0.00079 -0.00010 0.00640 0.00629 2.08581 R34 2.67393 -0.00172 0.00002 -0.00414 -0.00412 2.66982 R35 2.91059 -0.00136 0.00000 0.00102 0.00103 2.91162 R36 2.06698 0.00076 -0.00012 0.00721 0.00708 2.07406 R37 2.67244 0.00039 0.00003 -0.00065 -0.00062 2.67181 R38 2.06626 0.00052 -0.00011 0.00562 0.00552 2.07177 R39 2.68494 0.00078 -0.00001 0.00227 0.00227 2.68721 R40 1.83771 -0.00005 0.00001 -0.00052 -0.00051 1.83721 R41 1.83847 -0.00018 0.00001 -0.00035 -0.00035 1.83812 R42 2.53221 0.00016 -0.00005 0.00272 0.00267 2.53488 R43 2.29297 0.00138 -0.00007 0.00420 0.00413 2.29711 R44 2.72127 0.00000 0.00001 -0.00063 -0.00062 2.72065 R45 2.06470 0.00031 -0.00008 0.00418 0.00409 2.06879 R46 2.06414 0.00029 -0.00008 0.00416 0.00408 2.06822 R47 2.05841 0.00036 -0.00010 0.00517 0.00507 2.06347 R48 2.90833 0.00101 0.00009 -0.00043 -0.00033 2.90801 R49 2.07440 0.00059 -0.00011 0.00638 0.00627 2.08067 R50 2.71416 -0.00027 -0.00001 -0.00032 -0.00033 2.71383 R51 2.88767 -0.00169 0.00006 -0.00735 -0.00729 2.88038 R52 2.93370 0.00087 0.00001 0.00389 0.00390 2.93760 R53 2.06279 0.00082 -0.00013 0.00748 0.00735 2.07014 R54 2.69228 0.00009 -0.00001 0.00314 0.00312 2.69539 R55 2.66257 -0.00064 -0.00001 0.00082 0.00080 2.66338 R56 2.90370 0.00038 -0.00002 0.00055 0.00052 2.90423 R57 2.07125 0.00073 -0.00011 0.00658 0.00647 2.07772 R58 2.67609 -0.00050 0.00001 -0.00158 -0.00157 2.67452 R59 2.96489 -0.00043 0.00003 -0.00321 -0.00318 2.96171 R60 2.06248 0.00070 -0.00014 0.00766 0.00753 2.07001 R61 2.68857 -0.00035 0.00004 -0.00201 -0.00197 2.68659 R62 2.06538 0.00071 -0.00011 0.00663 0.00652 2.07190 R63 2.70542 -0.00013 -0.00005 0.00223 0.00218 2.70760 R64 1.83762 0.00029 0.00000 0.00037 0.00038 1.83800 R65 1.83572 0.00000 0.00001 -0.00032 -0.00031 1.83541 R66 2.53962 -0.00134 -0.00004 -0.00028 -0.00032 2.53930 R67 2.29176 0.00173 -0.00006 0.00447 0.00440 2.29616 R68 2.72724 0.00044 0.00002 0.00004 0.00006 2.72730 R69 2.06424 0.00029 -0.00008 0.00414 0.00406 2.06830 R70 2.06304 0.00031 -0.00009 0.00430 0.00422 2.06725 R71 2.05779 0.00035 -0.00011 0.00530 0.00519 2.06298 R72 2.90887 0.00033 0.00003 0.00114 0.00117 2.91004 R73 2.06902 0.00077 -0.00012 0.00741 0.00729 2.07631 R74 2.70789 -0.00089 0.00005 -0.00377 -0.00374 2.70415 R75 2.92002 -0.00131 0.00002 -0.00532 -0.00529 2.91472 R76 2.93654 -0.00032 0.00005 -0.00361 -0.00356 2.93298 R77 2.06787 0.00069 -0.00011 0.00655 0.00644 2.07431 R78 2.72886 0.00114 0.00002 0.00139 0.00139 2.73025 R79 2.61972 -0.00089 -0.00001 -0.00052 -0.00053 2.61919 R80 2.90995 0.00047 -0.00001 0.00246 0.00247 2.91242 R81 2.07186 0.00083 -0.00010 0.00620 0.00610 2.07796 R82 2.69282 -0.00004 0.00001 -0.00068 -0.00066 2.69216 R83 2.90405 -0.00078 -0.00006 0.00131 0.00126 2.90531 R84 2.06923 0.00073 -0.00013 0.00746 0.00733 2.07656 R85 2.66774 -0.00134 0.00005 -0.00442 -0.00437 2.66337 R86 2.06709 0.00073 -0.00012 0.00674 0.00662 2.07371 R87 1.84407 -0.00051 0.00001 -0.00145 -0.00144 1.84263 R88 1.83390 -0.00005 0.00001 -0.00056 -0.00055 1.83335 R89 1.84526 0.00004 0.00001 -0.00057 -0.00056 1.84470 R90 2.53065 0.00006 -0.00006 0.00312 0.00307 2.53371 R91 2.28481 0.00188 -0.00008 0.00544 0.00537 2.29018 R92 1.85771 0.00034 0.00000 0.00046 0.00046 1.85818 A1 2.14723 0.00331 0.00001 0.00252 0.00249 2.14972 A2 2.07178 0.00867 0.00003 0.00996 0.01001 2.08179 A3 2.06342 -0.01193 -0.00004 -0.01239 -0.01241 2.05101 A4 1.93201 -0.00149 0.00000 -0.00335 -0.00342 1.92859 A5 1.92315 -0.00043 -0.00003 -0.01457 -0.01493 1.90822 A6 1.90030 0.00521 0.00007 0.00860 0.00868 1.90898 A7 1.88419 0.00150 -0.00004 0.00256 0.00254 1.88673 A8 1.94638 0.00007 -0.00013 0.01660 0.01641 1.96279 A9 1.87708 -0.00504 0.00012 -0.01053 -0.01024 1.86684 A10 1.91232 -0.00065 0.00001 -0.01404 -0.01443 1.89789 A11 1.88431 -0.00012 -0.00003 0.00906 0.00921 1.89353 A12 1.95876 0.00044 -0.00001 -0.00298 -0.00298 1.95578 A13 1.87899 0.00097 -0.00005 0.01548 0.01560 1.89459 A14 1.95057 -0.00026 0.00002 -0.00263 -0.00262 1.94795 A15 1.87562 -0.00034 0.00006 -0.00323 -0.00324 1.87238 A16 1.94226 -0.00050 -0.00003 -0.00712 -0.00745 1.93481 A17 1.85698 0.00054 -0.00005 0.00812 0.00816 1.86513 A18 1.86036 0.00024 0.00002 0.00184 0.00194 1.86230 A19 1.90486 -0.00033 0.00001 0.00213 0.00226 1.90712 A20 1.96320 0.00039 0.00000 -0.00097 -0.00091 1.96229 A21 1.93316 -0.00033 0.00005 -0.00365 -0.00366 1.92951 A22 2.14387 -0.00224 -0.00001 -0.00521 -0.00538 2.13849 A23 2.05188 0.00103 -0.00003 0.00342 0.00346 2.05534 A24 2.08714 0.00119 0.00005 0.00166 0.00178 2.08892 A25 2.01485 -0.00059 0.00003 -0.00610 -0.00628 2.00857 A26 2.06227 -0.00476 -0.00004 -0.00300 -0.00304 2.05923 A27 1.87750 0.00028 0.00002 0.00184 0.00186 1.87936 A28 1.88295 0.00031 0.00002 0.00139 0.00142 1.88437 A29 2.15214 -0.01844 -0.00021 -0.01592 -0.01620 2.13594 A30 2.07411 0.00854 -0.00002 0.00841 0.00832 2.08243 A31 2.05660 0.00992 0.00020 0.00699 0.00713 2.06373 A32 2.21656 -0.01652 -0.00009 -0.01073 -0.01081 2.20575 A33 1.94350 -0.00065 0.00003 -0.00317 -0.00315 1.94036 A34 1.95264 -0.00099 0.00002 0.00018 0.00020 1.95284 A35 1.81715 0.00147 0.00003 0.00275 0.00278 1.81994 A36 1.92273 -0.00043 -0.00004 -0.00019 -0.00023 1.92250 A37 1.90605 0.00014 -0.00003 -0.00069 -0.00072 1.90533 A38 1.91877 0.00060 -0.00002 0.00130 0.00128 1.92005 A39 1.89244 0.00045 -0.00004 0.00385 0.00381 1.89625 A40 1.93323 -0.00021 0.00001 0.00162 0.00157 1.93480 A41 1.98630 -0.00091 0.00000 -0.00836 -0.00833 1.97798 A42 1.90132 -0.00022 0.00001 0.00140 0.00142 1.90273 A43 1.85216 0.00012 0.00000 0.00168 0.00168 1.85385 A44 1.89527 0.00080 0.00001 0.00015 0.00016 1.89543 A45 1.91966 0.00045 0.00003 0.00453 0.00457 1.92423 A46 1.97378 -0.00103 -0.00002 -0.01015 -0.01022 1.96355 A47 1.88304 0.00061 0.00005 -0.00012 -0.00007 1.88297 A48 1.82087 0.00015 -0.00001 0.00234 0.00238 1.82325 A49 1.91320 -0.00003 0.00007 0.00161 0.00166 1.91486 A50 1.95264 -0.00015 -0.00011 0.00224 0.00211 1.95475 A51 1.94365 0.00005 -0.00001 -0.00283 -0.00292 1.94073 A52 1.85167 -0.00047 -0.00002 -0.00186 -0.00185 1.84983 A53 1.95229 0.00060 0.00005 0.00133 0.00139 1.95368 A54 1.88422 0.00031 -0.00005 0.00321 0.00316 1.88738 A55 1.89140 -0.00056 0.00004 -0.00183 -0.00174 1.88966 A56 1.93979 0.00008 -0.00001 0.00212 0.00209 1.94188 A57 1.92211 -0.00037 0.00002 -0.00067 -0.00071 1.92140 A58 1.87872 0.00024 -0.00006 0.00502 0.00496 1.88369 A59 1.96197 0.00132 0.00002 0.00079 0.00085 1.96282 A60 1.91001 0.00022 -0.00002 0.00093 0.00092 1.91093 A61 1.93802 -0.00101 0.00002 -0.00279 -0.00276 1.93526 A62 1.85021 -0.00037 0.00002 -0.00306 -0.00306 1.84715 A63 1.93130 -0.00119 -0.00004 -0.00638 -0.00645 1.92485 A64 1.86081 0.00064 0.00004 0.00531 0.00538 1.86619 A65 1.92145 0.00037 -0.00004 0.00165 0.00159 1.92304 A66 1.90299 0.00102 0.00007 0.00417 0.00422 1.90720 A67 1.92725 0.00027 -0.00003 -0.00207 -0.00208 1.92517 A68 1.91886 -0.00111 0.00001 -0.00242 -0.00241 1.91645 A69 1.97213 0.00026 -0.00008 0.00297 0.00280 1.97493 A70 2.01362 0.00188 -0.00001 0.00692 0.00691 2.02053 A71 1.88742 -0.00003 -0.00003 0.00125 0.00122 1.88863 A72 1.85372 0.00079 -0.00003 0.00520 0.00517 1.85890 A73 1.94722 0.00043 -0.00006 0.00357 0.00351 1.95073 A74 2.16887 -0.00063 -0.00007 0.00014 0.00006 2.16893 A75 2.16521 0.00021 0.00013 -0.00334 -0.00321 2.16200 A76 2.01300 0.00031 -0.00004 0.00287 0.00283 2.01583 A77 1.92846 -0.00021 0.00003 -0.00200 -0.00197 1.92649 A78 1.92657 -0.00007 0.00002 -0.00090 -0.00088 1.92569 A79 1.84282 -0.00063 0.00007 -0.00606 -0.00600 1.83683 A80 1.90329 0.00026 -0.00004 0.00309 0.00305 1.90634 A81 1.93137 0.00031 -0.00004 0.00273 0.00268 1.93405 A82 1.93105 0.00031 -0.00004 0.00288 0.00283 1.93389 A83 1.89732 0.00024 -0.00001 0.00067 0.00066 1.89798 A84 1.90020 -0.00027 -0.00005 0.00235 0.00232 1.90252 A85 1.99842 -0.00017 0.00026 -0.01050 -0.01025 1.98818 A86 1.89683 0.00023 -0.00002 -0.00204 -0.00208 1.89475 A87 1.85932 -0.00026 -0.00012 0.00231 0.00217 1.86150 A88 1.90930 0.00026 -0.00007 0.00736 0.00730 1.91660 A89 1.93622 -0.00023 0.00004 -0.00040 -0.00036 1.93586 A90 1.95041 0.00045 -0.00002 -0.00029 -0.00035 1.95006 A91 1.90269 0.00080 0.00010 -0.00131 -0.00122 1.90147 A92 1.82406 -0.00012 -0.00002 -0.00090 -0.00089 1.82317 A93 1.91982 0.00058 -0.00010 0.01086 0.01075 1.93057 A94 1.92986 -0.00155 -0.00001 -0.00771 -0.00773 1.92214 A95 1.91594 -0.00040 -0.00004 -0.00439 -0.00444 1.91149 A96 1.87583 0.00021 0.00001 0.00335 0.00338 1.87921 A97 1.96640 0.00016 0.00003 -0.00031 -0.00029 1.96611 A98 1.88459 0.00046 -0.00004 0.00600 0.00596 1.89055 A99 1.87889 -0.00002 0.00000 0.00039 0.00039 1.87928 A100 1.94080 -0.00039 0.00004 -0.00483 -0.00479 1.93601 A101 1.94529 -0.00010 0.00001 -0.00477 -0.00485 1.94044 A102 1.88434 0.00040 -0.00007 0.01508 0.01502 1.89936 A103 1.91589 -0.00012 0.00009 -0.01115 -0.01112 1.90477 A104 1.90106 0.00002 -0.00001 0.00579 0.00578 1.90684 A105 1.95734 -0.00024 -0.00002 -0.00528 -0.00541 1.95192 A106 1.85630 0.00009 -0.00001 0.00171 0.00177 1.85807 A107 1.90409 0.00061 0.00017 -0.00219 -0.00204 1.90205 A108 1.91401 -0.00136 -0.00012 -0.00647 -0.00661 1.90740 A109 1.92570 0.00054 0.00001 0.00606 0.00608 1.93178 A110 1.90001 0.00039 -0.00007 -0.00113 -0.00122 1.89879 A111 1.91689 -0.00033 0.00009 -0.00495 -0.00485 1.91204 A112 1.90295 0.00014 -0.00009 0.00856 0.00848 1.91144 A113 1.94683 -0.00025 -0.00004 -0.00385 -0.00394 1.94290 A114 2.05482 -0.00223 -0.00006 -0.00402 -0.00408 2.05075 A115 1.86087 -0.00025 -0.00001 -0.00092 -0.00092 1.85994 A116 1.87341 0.00008 0.00001 0.00070 0.00072 1.87412 A117 1.94315 0.00096 -0.00010 0.00570 0.00554 1.94869 A118 2.18030 -0.00119 0.00002 -0.00481 -0.00486 2.17544 A119 2.15802 0.00019 0.00006 -0.00202 -0.00203 2.15599 A120 2.01956 0.00011 -0.00003 0.00235 0.00232 2.02188 A121 1.92595 -0.00017 0.00003 -0.00178 -0.00175 1.92420 A122 1.92253 -0.00006 0.00001 -0.00059 -0.00058 1.92195 A123 1.83855 -0.00032 0.00007 -0.00441 -0.00435 1.83420 A124 1.90836 0.00021 -0.00003 0.00244 0.00241 1.91076 A125 1.93702 0.00013 -0.00004 0.00181 0.00177 1.93879 A126 1.93075 0.00018 -0.00004 0.00227 0.00223 1.93298 A127 1.88577 -0.00002 -0.00004 0.00560 0.00555 1.89132 A128 1.97727 0.00053 -0.00006 0.00436 0.00427 1.98154 A129 1.95381 0.00126 0.00002 0.00418 0.00423 1.95803 A130 1.83927 0.00013 0.00004 -0.00162 -0.00161 1.83766 A131 1.88036 -0.00023 -0.00002 -0.00067 -0.00073 1.87964 A132 1.92089 -0.00173 0.00006 -0.01200 -0.01193 1.90896 A133 1.94050 -0.00014 0.00000 -0.00167 -0.00169 1.93881 A134 1.92944 -0.00022 -0.00003 -0.00251 -0.00255 1.92689 A135 1.95085 0.00016 -0.00001 0.00181 0.00182 1.95266 A136 1.90858 0.00024 -0.00004 0.00116 0.00112 1.90970 A137 1.86357 0.00025 -0.00005 0.00537 0.00533 1.86890 A138 1.86819 -0.00027 0.00013 -0.00398 -0.00384 1.86435 A139 1.95930 -0.00023 0.00003 -0.00180 -0.00179 1.95752 A140 1.88106 0.00019 -0.00003 0.00172 0.00168 1.88274 A141 1.92607 -0.00017 0.00004 -0.00265 -0.00261 1.92346 A142 1.89574 0.00016 -0.00004 0.00462 0.00459 1.90033 A143 1.87133 0.00018 -0.00002 0.00014 0.00013 1.87145 A144 1.93066 -0.00013 0.00002 -0.00199 -0.00197 1.92869 A145 1.92292 0.00019 0.00000 0.00286 0.00285 1.92577 A146 1.86028 0.00020 -0.00006 0.00521 0.00516 1.86543 A147 1.97973 -0.00022 0.00003 -0.00366 -0.00363 1.97611 A148 1.89345 -0.00005 0.00003 -0.00236 -0.00235 1.89109 A149 1.94967 -0.00027 -0.00007 0.00014 0.00007 1.94974 A150 1.85233 0.00018 0.00008 -0.00215 -0.00206 1.85026 A151 1.88825 0.00157 0.00013 0.00425 0.00440 1.89265 A152 1.92814 -0.00121 -0.00023 0.00391 0.00369 1.93183 A153 1.90769 -0.00025 0.00002 -0.00264 -0.00263 1.90506 A154 1.92377 -0.00058 0.00007 -0.00449 -0.00446 1.91931 A155 1.90508 -0.00007 0.00005 -0.00206 -0.00200 1.90308 A156 1.91060 0.00055 -0.00003 0.00097 0.00094 1.91155 A157 2.00782 -0.00048 0.00003 -0.00574 -0.00577 2.00205 A158 1.84260 -0.00045 -0.00007 0.00006 -0.00001 1.84260 A159 1.87171 0.00005 0.00002 -0.00028 -0.00026 1.87145 A160 1.89547 -0.00076 0.00002 -0.00465 -0.00462 1.89085 A161 1.98813 -0.00165 -0.00013 0.00001 -0.00013 1.98800 A162 2.14929 0.00147 -0.00005 0.00587 0.00581 2.15510 A163 2.14577 0.00018 0.00017 -0.00590 -0.00575 2.14002 A164 1.85364 0.00141 -0.00016 0.01537 0.01521 1.86885 D1 -0.01879 -0.00105 0.00004 -0.00412 -0.00404 -0.02282 D2 -3.13405 -0.00053 -0.00003 0.00145 0.00144 -3.13261 D3 3.08042 -0.00019 0.00005 -0.00195 -0.00185 3.07857 D4 -0.03485 0.00033 -0.00002 0.00361 0.00362 -0.03122 D5 -0.33773 0.00087 0.00003 0.00203 0.00212 -0.33561 D6 2.84606 -0.00046 0.00002 -0.00063 -0.00054 2.84552 D7 2.66954 0.00189 -0.00077 -0.01237 -0.01314 2.65640 D8 -0.44333 0.00051 -0.00016 0.00925 0.00909 -0.43424 D9 -0.51239 0.00306 -0.00076 -0.00997 -0.01074 -0.52313 D10 2.65792 0.00168 -0.00015 0.01164 0.01148 2.66941 D11 1.03699 -0.00050 -0.00010 -0.05419 -0.05430 0.98269 D12 -1.00469 -0.00124 -0.00003 -0.07013 -0.07014 -1.07483 D13 -3.06855 -0.00100 -0.00008 -0.07019 -0.07028 -3.13883 D14 -1.04594 -0.00115 -0.00004 -0.04592 -0.04590 -1.09184 D15 -3.08762 -0.00188 0.00004 -0.06185 -0.06175 3.13382 D16 1.13171 -0.00165 -0.00001 -0.06191 -0.06188 1.06983 D17 -3.10067 0.00212 -0.00021 -0.02982 -0.02999 -3.13066 D18 1.14084 0.00138 -0.00014 -0.04575 -0.04584 1.09500 D19 -0.92302 0.00162 -0.00018 -0.04581 -0.04598 -0.96899 D20 0.87056 0.00021 -0.00004 0.02301 0.02281 0.89337 D21 -1.24123 0.00136 -0.00001 0.03424 0.03426 -1.20697 D22 2.93957 0.00327 0.00010 0.01898 0.01910 2.95868 D23 -2.85256 0.00026 -0.00015 0.00878 0.00843 -2.84413 D24 -0.71568 0.00200 -0.00018 0.02132 0.02123 -0.69445 D25 1.34696 0.00076 -0.00023 0.02740 0.02728 1.37424 D26 0.69275 0.00092 0.00011 0.04295 0.04303 0.73578 D27 2.76583 0.00058 0.00007 0.04654 0.04657 2.81240 D28 -1.45359 0.00058 0.00011 0.04726 0.04739 -1.40621 D29 2.73776 0.00097 0.00005 0.05487 0.05486 2.79263 D30 -1.47234 0.00062 0.00001 0.05846 0.05840 -1.41394 D31 0.59142 0.00063 0.00005 0.05918 0.05922 0.65064 D32 -1.48964 0.00102 0.00010 0.05902 0.05910 -1.43054 D33 0.58344 0.00067 0.00006 0.06260 0.06264 0.64608 D34 2.64720 0.00067 0.00010 0.06333 0.06346 2.71066 D35 -0.82368 0.00002 0.00000 0.00155 0.00172 -0.82196 D36 1.33271 -0.00070 0.00002 -0.02113 -0.02128 1.31143 D37 -2.89268 0.00013 0.00000 -0.00578 -0.00578 -2.89846 D38 -0.18447 -0.00001 -0.00011 -0.01961 -0.01972 -0.20419 D39 2.93029 -0.00054 -0.00004 -0.02526 -0.02528 2.90501 D40 -2.22863 -0.00018 -0.00003 -0.02668 -0.02669 -2.25532 D41 0.88613 -0.00071 0.00004 -0.03232 -0.03225 0.85388 D42 1.90171 0.00022 -0.00011 -0.02288 -0.02301 1.87869 D43 -1.26673 -0.00031 -0.00004 -0.02853 -0.02857 -1.29530 D44 3.04439 -0.00066 0.00001 -0.02551 -0.02563 3.01876 D45 0.91120 -0.00045 0.00004 -0.01731 -0.01713 0.89407 D46 -1.22577 -0.00005 -0.00002 -0.01672 -0.01674 -1.24251 D47 1.97485 0.00200 -0.00067 0.03269 0.03204 2.00689 D48 -2.24120 0.00296 -0.00059 0.03736 0.03674 -2.20446 D49 -0.16043 0.00220 -0.00057 0.03847 0.03790 -0.12252 D50 -0.08730 0.00002 0.00005 -0.01843 -0.01839 -0.10569 D51 3.02585 0.00138 -0.00056 -0.03982 -0.04037 2.98548 D52 -0.91970 0.00077 0.00000 0.01529 0.01529 -0.90441 D53 1.24048 -0.00101 -0.00001 0.01281 0.01280 1.25328 D54 -2.97140 0.00008 0.00000 0.01609 0.01609 -2.95531 D55 3.08227 0.00058 0.00016 0.02644 0.02658 3.10886 D56 1.04098 -0.00012 0.00009 0.02118 0.02127 1.06225 D57 -1.06903 0.00043 0.00005 0.02280 0.02285 -1.04617 D58 0.99687 0.00070 0.00016 0.02135 0.02150 1.01837 D59 -1.04443 0.00000 0.00009 0.01609 0.01619 -1.02824 D60 3.12875 0.00055 0.00006 0.01771 0.01777 -3.13666 D61 -1.14432 0.00048 0.00014 0.02605 0.02617 -1.11815 D62 3.09757 -0.00022 0.00007 0.02079 0.02086 3.11842 D63 0.98757 0.00032 0.00003 0.02241 0.02244 1.01000 D64 1.07771 0.00029 0.00008 -0.00211 -0.00205 1.07566 D65 -1.00236 0.00001 0.00012 -0.00870 -0.00859 -1.01095 D66 -3.01226 -0.00045 0.00010 -0.01151 -0.01143 -3.02369 D67 2.92431 -0.00054 0.00007 -0.03506 -0.03499 2.88931 D68 -0.28109 -0.00044 0.00013 -0.02886 -0.02873 -0.30982 D69 -1.27921 -0.00043 0.00003 -0.03400 -0.03397 -1.31318 D70 1.79858 -0.00033 0.00009 -0.02780 -0.02771 1.77087 D71 0.76243 -0.00023 0.00005 -0.03141 -0.03136 0.73108 D72 -2.44297 -0.00014 0.00011 -0.02521 -0.02509 -2.46806 D73 2.90019 0.00013 0.00013 0.02067 0.02078 2.92097 D74 0.85430 0.00001 0.00021 0.01942 0.01963 0.87393 D75 -1.26358 -0.00013 0.00021 0.01725 0.01745 -1.24613 D76 0.87230 0.00029 0.00014 0.02103 0.02114 0.89344 D77 -1.17359 0.00017 0.00022 0.01978 0.01999 -1.15360 D78 2.99172 0.00003 0.00021 0.01761 0.01781 3.00953 D79 -1.29684 0.00073 0.00026 0.02516 0.02540 -1.27145 D80 2.94046 0.00061 0.00034 0.02390 0.02424 2.96470 D81 0.82258 0.00047 0.00034 0.02174 0.02207 0.84464 D82 -0.98508 -0.00055 -0.00021 -0.01543 -0.01563 -1.00071 D83 -3.07074 -0.00064 -0.00023 -0.01697 -0.01719 -3.08794 D84 1.14556 -0.00062 -0.00025 -0.02141 -0.02167 1.12388 D85 -2.85203 -0.00138 -0.00016 -0.03117 -0.03136 -2.88339 D86 -0.76179 -0.00049 -0.00006 -0.02485 -0.02491 -0.78670 D87 1.24935 -0.00041 -0.00009 -0.01969 -0.01974 1.22961 D88 -0.85579 0.00005 0.00009 -0.01151 -0.01142 -0.86722 D89 1.22532 0.00024 0.00004 -0.00777 -0.00774 1.21758 D90 -3.02677 0.00068 0.00003 -0.00795 -0.00792 -3.03468 D91 1.17023 -0.00031 0.00003 -0.01342 -0.01340 1.15683 D92 -3.03184 -0.00012 -0.00002 -0.00967 -0.00971 -3.04156 D93 -1.00074 0.00032 -0.00003 -0.00985 -0.00989 -1.01063 D94 -3.01031 -0.00036 0.00001 -0.01007 -0.01007 -3.02038 D95 -0.92920 -0.00017 -0.00004 -0.00633 -0.00638 -0.93558 D96 1.10190 0.00027 -0.00005 -0.00651 -0.00656 1.09534 D97 0.65295 -0.00042 0.00006 -0.01669 -0.01660 0.63635 D98 2.80226 -0.00034 0.00010 -0.02066 -0.02059 2.78167 D99 -1.41321 -0.00027 0.00005 -0.01663 -0.01658 -1.42978 D100 -1.14491 0.00034 -0.00019 -0.00445 -0.00467 -1.14958 D101 0.94069 -0.00016 -0.00019 -0.00678 -0.00700 0.93369 D102 3.05582 0.00013 -0.00017 -0.00820 -0.00840 3.04742 D103 3.07634 0.00013 -0.00012 -0.01075 -0.01087 3.06547 D104 -1.12125 -0.00037 -0.00011 -0.01307 -0.01319 -1.13445 D105 0.99388 -0.00007 -0.00010 -0.01450 -0.01459 0.97928 D106 1.03981 0.00104 -0.00014 -0.00593 -0.00607 1.03374 D107 3.12540 0.00054 -0.00013 -0.00825 -0.00840 3.11701 D108 -1.04265 0.00083 -0.00012 -0.00968 -0.00980 -1.05245 D109 1.22404 0.00050 0.00001 0.03213 0.03211 1.25615 D110 -0.93813 0.00077 -0.00006 0.03453 0.03450 -0.90363 D111 -3.01102 0.00127 -0.00005 0.03674 0.03668 -2.97434 D112 2.23287 0.00066 0.00079 0.01032 0.01110 2.24396 D113 -1.97083 0.00069 0.00073 0.00376 0.00451 -1.96633 D114 0.12556 0.00033 0.00056 0.01405 0.01461 0.14017 D115 3.11244 -0.00012 0.00003 -0.00236 -0.00234 3.11010 D116 0.03450 -0.00018 -0.00003 -0.00870 -0.00872 0.02578 D117 -1.07269 -0.00011 0.00001 -0.00221 -0.00219 -1.07488 D118 1.03400 0.00004 -0.00001 -0.00024 -0.00025 1.03375 D119 3.12156 0.00001 0.00000 -0.00083 -0.00083 3.12072 D120 -2.77342 -0.00098 -0.00025 -0.00969 -0.00994 -2.78336 D121 1.42159 0.00007 -0.00016 0.00012 -0.00004 1.42155 D122 -0.66073 -0.00014 -0.00006 -0.00668 -0.00675 -0.66748 D123 1.44612 -0.00125 -0.00019 -0.00897 -0.00915 1.43698 D124 -0.64205 -0.00019 -0.00010 0.00084 0.00076 -0.64129 D125 -2.72437 -0.00040 0.00000 -0.00595 -0.00595 -2.73032 D126 -0.69686 -0.00126 -0.00024 -0.01300 -0.01323 -0.71009 D127 -2.78503 -0.00020 -0.00015 -0.00319 -0.00333 -2.78837 D128 1.41583 -0.00041 -0.00005 -0.00999 -0.01004 1.40579 D129 1.32420 -0.00018 0.00014 -0.00107 -0.00092 1.32329 D130 -0.73974 -0.00045 0.00020 -0.00204 -0.00184 -0.74158 D131 -2.76331 -0.00041 0.00039 -0.00769 -0.00729 -2.77060 D132 2.76341 -0.00095 0.00010 -0.08097 -0.08089 2.68253 D133 -0.43931 -0.00143 -0.00019 -0.10125 -0.10145 -0.54076 D134 -1.42196 -0.00093 0.00017 -0.08491 -0.08476 -1.50671 D135 1.65851 -0.00141 -0.00013 -0.10519 -0.10532 1.55319 D136 0.62535 -0.00067 0.00004 -0.08225 -0.08220 0.54315 D137 -2.57737 -0.00115 -0.00025 -0.10253 -0.10276 -2.68013 D138 1.59859 -0.00010 -0.00005 -0.01383 -0.01389 1.58470 D139 -0.44692 -0.00054 0.00001 -0.02051 -0.02050 -0.46742 D140 -2.59094 -0.00030 -0.00006 -0.01658 -0.01663 -2.60757 D141 -0.42946 -0.00009 -0.00004 -0.01228 -0.01234 -0.44180 D142 -2.47498 -0.00053 0.00002 -0.01896 -0.01895 -2.49392 D143 1.66419 -0.00029 -0.00005 -0.01502 -0.01508 1.64911 D144 -2.56793 0.00102 -0.00008 -0.00143 -0.00152 -2.56945 D145 1.66974 0.00057 -0.00002 -0.00811 -0.00813 1.66161 D146 -0.47428 0.00082 -0.00009 -0.00417 -0.00427 -0.47854 D147 -0.71340 -0.00002 -0.00005 0.00804 0.00798 -0.70542 D148 -2.80857 0.00008 -0.00008 0.00922 0.00914 -2.79943 D149 1.40947 0.00023 0.00005 0.00077 0.00083 1.41030 D150 -2.36954 -0.00081 -0.00027 -0.01752 -0.01779 -2.38734 D151 -0.24292 -0.00021 -0.00021 -0.01200 -0.01219 -0.25511 D152 1.76286 -0.00090 -0.00030 -0.01120 -0.01151 1.75136 D153 1.01792 -0.00013 0.00008 0.01499 0.01508 1.03299 D154 3.10510 0.00009 0.00003 0.02886 0.02891 3.13401 D155 -1.16149 0.00035 0.00003 0.03331 0.03330 -1.12818 D156 3.05794 0.00016 0.00006 0.02000 0.02006 3.07800 D157 -1.13806 0.00037 0.00000 0.03387 0.03389 -1.10417 D158 0.87854 0.00064 0.00000 0.03833 0.03829 0.91683 D159 -1.12826 -0.00006 0.00008 0.01781 0.01789 -1.11037 D160 0.95892 0.00015 0.00002 0.03168 0.03172 0.99065 D161 2.97552 0.00041 0.00002 0.03614 0.03612 3.01164 D162 1.19468 0.00019 0.00006 0.00142 0.00149 1.19617 D163 -2.97360 -0.00023 0.00003 -0.00401 -0.00398 -2.97757 D164 -0.91253 0.00009 0.00000 0.00077 0.00077 -0.91177 D165 -2.53950 -0.00026 -0.00010 -0.00292 -0.00303 -2.54254 D166 -0.45751 -0.00009 0.00000 -0.01010 -0.01011 -0.46762 D167 1.63349 -0.00017 0.00001 -0.01171 -0.01170 1.62179 D168 1.66644 -0.00071 -0.00001 -0.02236 -0.02237 1.64406 D169 -2.53476 -0.00054 0.00009 -0.02954 -0.02945 -2.56420 D170 -0.44376 -0.00062 0.00010 -0.03114 -0.03104 -0.47480 D171 -0.38346 -0.00068 0.00002 -0.02500 -0.02498 -0.40844 D172 1.69853 -0.00051 0.00012 -0.03218 -0.03206 1.66647 D173 -2.49366 -0.00059 0.00013 -0.03379 -0.03365 -2.52731 D174 1.51283 0.00045 0.00010 0.02388 0.02401 1.53683 D175 -0.65961 0.00085 0.00003 0.04208 0.04207 -0.61754 D176 -2.73604 0.00091 0.00006 0.03691 0.03697 -2.69907 D177 2.58501 0.00130 0.00046 0.03074 0.03120 2.61621 D178 -1.59094 0.00085 0.00048 0.03028 0.03075 -1.56018 D179 0.51242 0.00061 0.00031 0.03224 0.03255 0.54497 D180 -3.13132 -0.00028 -0.00019 -0.01003 -0.01023 -3.14155 D181 0.07048 0.00025 0.00010 0.01007 0.01018 0.08066 D182 -1.11113 0.00004 0.00001 0.00534 0.00535 -1.10579 D183 0.99761 0.00015 0.00000 0.00685 0.00684 1.00445 D184 3.08021 0.00016 0.00000 0.00670 0.00669 3.08690 D185 -2.67432 -0.00027 -0.00015 0.02467 0.02452 -2.64980 D186 1.49891 0.00058 0.00002 0.01993 0.01994 1.51885 D187 -0.60007 0.00030 -0.00002 0.02279 0.02276 -0.57731 D188 1.57803 -0.00072 -0.00014 0.02055 0.02042 1.59845 D189 -0.53193 0.00013 0.00003 0.01581 0.01585 -0.51608 D190 -2.63091 -0.00015 -0.00001 0.01867 0.01867 -2.61224 D191 -0.60660 0.00017 -0.00019 0.02988 0.02970 -0.57691 D192 -2.71656 0.00103 -0.00002 0.02513 0.02512 -2.69144 D193 1.46764 0.00075 -0.00006 0.02799 0.02794 1.49558 D194 -0.55010 -0.00033 -0.00005 -0.01775 -0.01782 -0.56792 D195 -2.60819 -0.00068 0.00001 -0.02589 -0.02587 -2.63405 D196 1.65214 0.00036 -0.00002 -0.01844 -0.01848 1.63366 D197 2.40252 -0.00001 0.00012 0.00193 0.00205 2.40457 D198 -0.74127 -0.00017 0.00002 -0.00820 -0.00821 -0.74948 D199 -1.80974 0.00055 0.00007 0.01082 0.01090 -1.79885 D200 1.32964 0.00039 -0.00003 0.00069 0.00064 1.33028 D201 0.18710 -0.00032 0.00014 0.00234 0.00251 0.18961 D202 -2.95669 -0.00048 0.00003 -0.00779 -0.00775 -2.96444 D203 1.60944 -0.00009 -0.00008 -0.00314 -0.00323 1.60621 D204 -0.47746 -0.00027 -0.00003 -0.00889 -0.00892 -0.48638 D205 -2.58739 -0.00013 -0.00005 -0.00595 -0.00601 -2.59339 D206 -0.51388 -0.00016 0.00000 -0.00175 -0.00175 -0.51563 D207 -2.60078 -0.00034 0.00005 -0.00750 -0.00745 -2.60823 D208 1.57249 -0.00019 0.00002 -0.00456 -0.00453 1.56795 D209 -2.59302 0.00023 -0.00014 0.00375 0.00360 -2.58942 D210 1.60326 0.00005 -0.00009 -0.00200 -0.00209 1.60117 D211 -0.50666 0.00019 -0.00012 0.00094 0.00082 -0.50584 D212 1.11196 0.00035 0.00001 0.01198 0.01195 1.12391 D213 -1.03007 0.00051 0.00006 0.01495 0.01499 -1.01508 D214 -3.04270 0.00024 0.00006 0.01018 0.01023 -3.03247 D215 1.03195 -0.00108 0.00000 -0.04298 -0.04298 0.98897 D216 -3.12559 -0.00100 -0.00003 -0.04042 -0.04045 3.11715 D217 -1.08308 -0.00073 -0.00004 -0.03838 -0.03842 -1.12150 D218 -0.50904 -0.00040 0.00004 -0.00356 -0.00351 -0.51254 D219 1.54191 -0.00024 0.00004 -0.00189 -0.00184 1.54007 D220 -2.70928 -0.00002 0.00012 -0.00322 -0.00310 -2.71238 D221 1.56927 -0.00020 0.00000 0.00050 0.00050 1.56977 D222 -2.66297 -0.00005 0.00000 0.00216 0.00216 -2.66080 D223 -0.63097 0.00017 0.00007 0.00083 0.00091 -0.63007 D224 -2.62709 -0.00017 -0.00001 0.00074 0.00074 -2.62635 D225 -0.57614 -0.00002 -0.00001 0.00241 0.00240 -0.57373 D226 1.45585 0.00020 0.00007 0.00108 0.00115 1.45700 D227 1.29104 0.00070 -0.00009 0.03046 0.03037 1.32141 D228 -2.85331 0.00044 -0.00005 0.02674 0.02669 -2.82662 D229 -0.78901 0.00066 -0.00009 0.03128 0.03119 -0.75782 D230 -1.03294 -0.00046 -0.00009 -0.00997 -0.01005 -1.04299 D231 1.05297 0.00034 -0.00003 -0.00506 -0.00509 1.04788 D232 -3.13456 0.00025 0.00006 -0.00978 -0.00972 3.13891 D233 -3.06325 -0.00079 -0.00003 -0.01645 -0.01647 -3.07972 D234 -0.97733 0.00002 0.00002 -0.01154 -0.01152 -0.98885 D235 1.11832 -0.00007 0.00011 -0.01626 -0.01615 1.10218 D236 1.18417 -0.00082 -0.00010 -0.01246 -0.01256 1.17160 D237 -3.01311 -0.00001 -0.00005 -0.00756 -0.00761 -3.02071 D238 -0.91745 -0.00010 0.00004 -0.01227 -0.01224 -0.92969 D239 0.99382 0.00054 0.00012 0.02632 0.02644 1.02026 D240 -1.19215 0.00067 0.00015 0.02526 0.02541 -1.16674 D241 3.03048 0.00077 0.00012 0.02933 0.02945 3.05993 D242 0.00514 -0.00023 0.00000 -0.01197 -0.01194 -0.00680 D243 -3.13426 -0.00007 0.00011 -0.00188 -0.00179 -3.13605 Item Value Threshold Converged? Maximum Force 0.018437 0.000450 NO RMS Force 0.001697 0.000300 NO Maximum Displacement 0.507520 0.001800 NO RMS Displacement 0.097910 0.001200 NO Predicted change in Energy=-2.640728D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 14:27:10 2014, MaxMem= 1048576000 cpu: 3.3 (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 -7.578017 0.406664 0.746793 2 6 0 -5.635004 -0.116976 -0.539850 3 6 0 -6.428565 0.213789 -1.802119 4 6 0 -7.868481 -0.302501 -1.630542 5 6 0 -8.380188 -0.011281 -0.247518 6 1 0 -5.969251 -0.309107 -2.648342 7 1 0 -8.489965 0.231685 -2.368531 8 1 0 -9.440575 -0.109284 -0.034680 9 1 0 -5.669559 -1.194934 -0.335472 10 8 0 -6.225156 0.578993 0.597648 11 8 0 -4.336954 0.355824 -0.674825 12 8 0 -6.402838 1.597391 -2.098805 13 1 0 -6.597334 2.078641 -1.278116 14 8 0 -7.839871 -1.705522 -1.918633 15 1 0 -8.712885 -2.072067 -1.708051 16 6 0 -8.183280 0.757005 2.087636 17 8 0 -7.494026 0.650180 3.240583 18 8 0 -9.347058 1.098479 2.143515 19 6 0 -6.177222 0.093623 3.398895 20 1 0 -6.111703 -0.903044 2.947318 21 1 0 -5.406533 0.746466 2.983194 22 1 0 -6.049667 0.006342 4.481979 23 6 0 -2.286201 -0.957907 -0.568867 24 6 0 -0.977354 0.966746 -1.024792 25 6 0 -1.887802 1.869721 -0.165244 26 6 0 -2.654951 1.047691 0.884669 27 6 0 -3.332271 -0.164144 0.216356 28 1 0 -1.513102 -1.314431 0.133744 29 1 0 -2.622862 2.310399 -0.860791 30 1 0 -1.932594 0.696892 1.632827 31 1 0 -3.796363 -0.798522 0.980644 32 1 0 -0.613585 1.518884 -1.902741 33 8 0 -1.668434 -0.139321 -1.565286 34 8 0 0.118023 0.567500 -0.224994 35 8 0 -1.153703 2.872238 0.507123 36 1 0 -0.437203 3.168973 -0.079192 37 8 0 -3.599080 1.824620 1.594606 38 1 0 -4.324933 2.011899 0.974771 39 6 0 -2.853195 -2.200272 -1.243788 40 8 0 -2.010414 -2.695970 -2.162136 41 8 0 -3.910960 -2.719252 -0.944759 42 6 0 -2.450057 -3.897451 -2.822374 43 1 0 -2.575638 -4.707236 -2.096446 44 1 0 -3.400728 -3.723130 -3.335860 45 1 0 -1.660912 -4.136908 -3.538089 46 6 0 2.508313 0.734875 -0.493388 47 6 0 3.597895 -1.098954 0.524534 48 6 0 2.825523 -1.948871 -0.523121 49 6 0 1.353008 -1.510053 -0.555498 50 6 0 1.222421 0.007615 -0.924241 51 1 0 3.278099 0.579744 -1.265175 52 1 0 2.866371 -2.998143 -0.197211 53 1 0 0.821667 -2.110193 -1.302098 54 1 0 1.087705 0.111120 -2.007401 55 1 0 3.582770 -1.581827 1.507723 56 8 0 2.976240 0.166629 0.739702 57 8 0 4.923338 -0.919056 0.080416 58 8 0 3.345521 -1.805391 -1.831586 59 1 0 4.222799 -2.225370 -1.828968 60 8 0 0.751713 -1.803095 0.698997 61 1 0 0.899111 -1.036893 1.277403 62 6 0 2.343154 2.242124 -0.337823 63 8 0 3.228254 2.750276 0.536258 64 8 0 1.572444 2.922986 -0.985003 65 6 0 3.151584 4.175107 0.752781 66 1 0 3.379662 4.711817 -0.173417 67 1 0 2.150156 4.450125 1.096610 68 1 0 3.896363 4.386115 1.522550 69 6 0 7.230065 -1.581739 0.325417 70 6 0 7.416804 0.676373 -0.528739 71 6 0 6.707552 1.323841 0.690548 72 6 0 6.270506 0.275912 1.732702 73 6 0 5.970724 -1.067004 1.046860 74 1 0 7.828678 -2.159134 1.043396 75 1 0 5.816371 1.851740 0.321418 76 1 0 7.118522 0.133299 2.416835 77 1 0 5.663823 -1.803234 1.800501 78 1 0 6.699539 0.449117 -1.327980 79 8 0 8.093959 -0.536620 -0.131857 80 8 0 8.378935 1.513689 -1.071180 81 1 0 8.989752 1.719188 -0.339435 82 8 0 7.588221 2.230561 1.347698 83 1 0 7.634929 3.031716 0.802543 84 8 0 5.192770 0.704441 2.533482 85 1 0 4.439804 0.913846 1.948583 86 6 0 6.885541 -2.513738 -0.854285 87 8 0 7.624102 -2.296400 -1.952006 88 8 0 6.035659 -3.375926 -0.798978 89 1 0 8.237964 -1.556604 -1.745215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1309500 0.0226692 0.0210359 Leave Link 202 at Sat Mar 29 14:27:10 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 7743.4627245561 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 Sat Mar 29 14:27:10 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= 715 715 715 715 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 14:27:13 2014, MaxMem= 1048576000 cpu: 20.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 14:27:13 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= 0.007796 0.003781 0.000980 Rot= 1.000000 0.000768 -0.000042 0.000325 Ang= 0.10 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= -2856.87122191782 Leave Link 401 at Sat Mar 29 14:27:19 2014, MaxMem= 1048576000 cpu: 45.6 (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= 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= -2856.92372025042 DIIS: error= 3.29D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.92372025042 IErMin= 1 ErrMin= 3.29D-03 ErrMax= 3.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-02 BMatP= 2.29D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.29D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.378 Goal= None Shift= 0.000 GapD= 1.378 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.02D-04 MaxDP=2.89D-02 OVMax= 3.11D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.02D-04 CP: 1.00D+00 E= -2856.96574795440 Delta-E= -0.042027703976 Rises=F Damp=F DIIS: error= 4.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96574795440 IErMin= 2 ErrMin= 4.10D-04 ErrMax= 4.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-04 BMatP= 2.29D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.10D-03 Coeff-Com: -0.416D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.414D-01 0.104D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.92D-05 MaxDP=7.86D-03 DE=-4.20D-02 OVMax= 8.17D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.65D-05 CP: 9.99D-01 1.06D+00 E= -2856.96529962700 Delta-E= 0.000448327401 Rises=F Damp=F DIIS: error= 7.91D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96574795440 IErMin= 2 ErrMin= 4.10D-04 ErrMax= 7.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-03 BMatP= 6.55D-04 IDIUse=3 WtCom= 2.62D-01 WtEn= 7.38D-01 Coeff-Com: -0.497D-01 0.670D+00 0.380D+00 Coeff-En: 0.000D+00 0.630D+00 0.370D+00 Coeff: -0.130D-01 0.640D+00 0.373D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.56D-05 MaxDP=5.36D-03 DE= 4.48D-04 OVMax= 6.41D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.90D-05 CP: 1.00D+00 1.08D+00 3.81D-01 E= -2856.96647514322 Delta-E= -0.001175516220 Rises=F Damp=F DIIS: error= 2.24D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96647514322 IErMin= 4 ErrMin= 2.24D-04 ErrMax= 2.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-05 BMatP= 6.55D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Coeff-Com: -0.187D-01 0.204D+00 0.207D+00 0.607D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.187D-01 0.204D+00 0.207D+00 0.608D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.26D-03 DE=-1.18D-03 OVMax= 1.86D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 7.94D-06 CP: 9.99D-01 1.09D+00 4.54D-01 6.91D-01 E= -2856.96652077797 Delta-E= -0.000045634757 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96652077797 IErMin= 5 ErrMin= 1.16D-04 ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-05 BMatP= 6.89D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: -0.633D-02 0.553D-01 0.905D-01 0.398D+00 0.462D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.148D+00 0.852D+00 Coeff: -0.633D-02 0.552D-01 0.904D-01 0.398D+00 0.463D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.15D-06 MaxDP=5.96D-04 DE=-4.56D-05 OVMax= 6.58D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96663885115 Delta-E= -0.000118073178 Rises=F Damp=F DIIS: error= 7.16D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96663885115 IErMin= 1 ErrMin= 7.16D-05 ErrMax= 7.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-06 BMatP= 7.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.15D-06 MaxDP=5.96D-04 DE=-1.18D-04 OVMax= 3.73D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.24D-05 CP: 1.00D+00 E= -2856.96664436450 Delta-E= -0.000005513351 Rises=F Damp=F DIIS: error= 3.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96664436450 IErMin= 2 ErrMin= 3.71D-05 ErrMax= 3.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 7.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D+00 0.789D+00 Coeff: 0.211D+00 0.789D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.76D-06 MaxDP=4.39D-04 DE=-5.51D-06 OVMax= 6.60D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.76D-06 CP: 1.00D+00 1.00D+00 E= -2856.96664323242 Delta-E= 0.000001132079 Rises=F Damp=F DIIS: error= 6.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96664436450 IErMin= 2 ErrMin= 3.71D-05 ErrMax= 6.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-06 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-03 0.591D+00 0.410D+00 Coeff: -0.464D-03 0.591D+00 0.410D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=3.12D-04 DE= 1.13D-06 OVMax= 4.67D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.63D-07 CP: 1.00D+00 1.01D+00 4.01D-01 E= -2856.96664539579 Delta-E= -0.000002163368 Rises=F Damp=F DIIS: error= 7.99D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96664539579 IErMin= 4 ErrMin= 7.99D-06 ErrMax= 7.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-08 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.517D-02 0.351D+00 0.257D+00 0.397D+00 Coeff: -0.517D-02 0.351D+00 0.257D+00 0.397D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=3.96D-05 DE=-2.16D-06 OVMax= 5.88D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 1.01D+00 4.22D-01 5.20D-01 E= -2856.96664544140 Delta-E= -0.000000045611 Rises=F Damp=F DIIS: error= 9.30D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96664544140 IErMin= 5 ErrMin= 9.30D-07 ErrMax= 9.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 5.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-02 0.144D+00 0.107D+00 0.210D+00 0.542D+00 Coeff: -0.269D-02 0.144D+00 0.107D+00 0.210D+00 0.542D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.39D-08 MaxDP=4.97D-06 DE=-4.56D-08 OVMax= 1.08D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.12D-08 CP: 1.00D+00 1.01D+00 4.22D-01 5.37D-01 7.39D-01 E= -2856.96664544307 Delta-E= -0.000000001668 Rises=F Damp=F DIIS: error= 3.54D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96664544307 IErMin= 6 ErrMin= 3.54D-07 ErrMax= 3.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 1.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.800D-03 0.340D-01 0.258D-01 0.625D-01 0.287D+00 0.592D+00 Coeff: -0.800D-03 0.340D-01 0.258D-01 0.625D-01 0.287D+00 0.592D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=2.80D-06 DE=-1.67D-09 OVMax= 6.08D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.72D-08 CP: 1.00D+00 1.01D+00 4.22D-01 5.41D-01 7.99D-01 CP: 7.84D-01 E= -2856.96664544315 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96664544315 IErMin= 7 ErrMin= 1.22D-07 ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-11 BMatP= 2.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.918D-04-0.532D-03-0.157D-03 0.664D-02 0.926D-01 0.356D+00 Coeff-Com: 0.546D+00 Coeff: -0.918D-04-0.532D-03-0.157D-03 0.664D-02 0.926D-01 0.356D+00 Coeff: 0.546D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.37D-09 MaxDP=1.47D-06 DE=-8.00D-11 OVMax= 3.43D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.46D-09 CP: 1.00D+00 1.01D+00 4.22D-01 5.44D-01 8.06D-01 CP: 8.35D-01 6.53D-01 E= -2856.96664544326 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 4.64D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96664544326 IErMin= 8 ErrMin= 4.64D-08 ErrMax= 4.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-12 BMatP= 4.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.595D-04-0.534D-02-0.391D-02-0.527D-02 0.142D-01 0.130D+00 Coeff-Com: 0.340D+00 0.530D+00 Coeff: 0.595D-04-0.534D-02-0.391D-02-0.527D-02 0.142D-01 0.130D+00 Coeff: 0.340D+00 0.530D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.44D-09 MaxDP=4.18D-07 DE=-1.07D-10 OVMax= 8.22D-07 SCF Done: E(RB3LYP) = -2856.96664544 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0087 KE= 2.832381500580D+03 PE=-2.217964544708D+04 EE= 8.746834576504D+03 Leave Link 502 at Sat Mar 29 14:30:41 2014, MaxMem= 1048576000 cpu: 1611.9 (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 Sat Mar 29 14:30:42 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 Sat Mar 29 14:30:42 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 Sat Mar 29 14:31:38 2014, MaxMem= 1048576000 cpu: 444.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.17345717D+00-2.56300105D-01-5.19630518D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127387 -0.000455788 0.000894707 2 6 0.003750945 -0.001665341 -0.001543782 3 6 -0.000326051 -0.000672644 -0.001188765 4 6 -0.000095500 0.000348327 -0.001490014 5 6 -0.001003546 0.000446024 0.000531176 6 1 -0.000782896 0.001636815 0.001174705 7 1 0.000762211 -0.001142929 0.000739978 8 1 0.000886657 0.000772173 0.000031157 9 1 -0.000078236 0.001875324 0.000168218 10 8 -0.000702382 0.001693129 0.002600328 11 8 -0.001812461 -0.002288849 0.000315092 12 8 0.000099100 -0.000108116 0.000085217 13 1 -0.000205745 0.000041480 0.000116406 14 8 0.000259186 0.000003640 -0.000510097 15 1 0.000033541 -0.000323317 0.000548697 16 6 -0.004146575 -0.003116368 0.002395598 17 8 0.000548790 0.003093428 -0.001701419 18 8 0.003048953 0.000305930 -0.000855601 19 6 0.000956458 -0.000888637 -0.001191478 20 1 -0.000004896 0.000894017 -0.000119988 21 1 -0.000464133 -0.000556333 -0.000100709 22 1 -0.000164024 -0.000169266 -0.001719444 23 6 0.001173170 -0.000524566 0.000397964 24 6 0.000545484 0.000113648 -0.001160849 25 6 -0.000253471 0.000257293 -0.000564127 26 6 0.000560004 -0.000982984 0.001100081 27 6 -0.000218597 0.000135907 0.001253129 28 1 -0.001472750 0.000318414 -0.000298257 29 1 0.000616320 -0.000768148 0.000971942 30 1 -0.001233841 0.000096977 -0.001353863 31 1 0.000722173 0.000628582 -0.000984560 32 1 -0.000168523 -0.001026568 0.001616709 33 8 0.000029016 0.000420141 0.000165160 34 8 -0.000535867 0.001382036 -0.000557467 35 8 0.000688170 0.000944607 -0.000403910 36 1 0.000192260 -0.000183324 -0.000274792 37 8 0.000365515 0.001033043 0.000109639 38 1 -0.000834156 -0.000801255 0.000288272 39 6 -0.001931169 -0.001908800 -0.001702915 40 8 -0.000205598 0.001175334 0.000931336 41 8 0.002256308 0.001197918 0.000540357 42 6 -0.000068614 -0.000793075 -0.000587114 43 1 0.000055984 0.000743550 -0.000909026 44 1 0.001032556 -0.000341451 0.000552701 45 1 -0.001197185 0.000085557 0.000857349 46 6 0.001609706 0.000869145 -0.000000366 47 6 0.000909155 -0.000952677 0.001579432 48 6 -0.000549414 -0.001677817 -0.000754015 49 6 -0.000237482 -0.000503614 -0.001798217 50 6 -0.000157940 -0.001190716 -0.001633333 51 1 -0.001964348 0.000564586 0.000325272 52 1 0.000090321 0.001316108 -0.000488000 53 1 0.000473160 0.001279098 0.001383565 54 1 0.000294726 0.000127942 0.001698586 55 1 0.000233522 0.000754974 -0.001754707 56 8 0.000265933 0.000487530 -0.000395161 57 8 -0.000935509 -0.001094580 0.000561359 58 8 0.000226348 -0.000164060 0.000066273 59 1 0.000725337 0.000006748 -0.000123563 60 8 0.000550860 -0.000856315 0.001670005 61 1 -0.001057345 0.000420249 -0.000244349 62 6 0.002458543 0.002704387 0.000354898 63 8 -0.002078731 -0.001458601 0.000383667 64 8 -0.000787898 -0.002312936 0.000333291 65 6 0.000325389 0.000939210 0.000183389 66 1 -0.000369116 -0.000410143 0.001050456 67 1 0.001167225 -0.000199706 -0.000239961 68 1 -0.001106440 -0.000023186 -0.001083505 69 6 0.001018805 -0.000701578 -0.000623742 70 6 0.000550375 0.001335719 -0.001819155 71 6 -0.000938572 -0.000036535 -0.000022342 72 6 -0.000098262 -0.000410261 0.001081528 73 6 -0.000175478 -0.000353337 0.001429286 74 1 -0.001154350 0.000498986 -0.001373646 75 1 0.001053822 -0.000589683 0.000549712 76 1 -0.001118608 -0.000165110 -0.001443087 77 1 0.000587900 0.001017535 -0.000955580 78 1 0.000721866 0.000438273 0.001117265 79 8 0.000400589 0.000450580 0.001759180 80 8 -0.000665110 -0.001670234 -0.001027377 81 1 -0.000777627 0.000745641 0.000817650 82 8 0.001310372 -0.000067826 -0.000448739 83 1 -0.000716421 0.000718078 0.000678383 84 8 0.000687308 0.000933017 0.000190900 85 1 -0.000948681 -0.000061958 -0.000049494 86 6 -0.000755393 -0.002959031 -0.001672098 87 8 -0.000730643 -0.000103537 0.000618492 88 8 0.001434652 0.002007411 -0.000065855 89 1 -0.000576515 -0.000577313 0.001015964 ------------------------------------------------------------------- Cartesian Forces: Max 0.004146575 RMS 0.001080692 Leave Link 716 at Sat Mar 29 14:31:38 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 0.009969067 RMS 0.001098974 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 = .10990D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 7 DE= -2.70D-03 DEPred=-2.64D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-01 DXNew= 7.1352D-01 1.3271D+00 Trust test= 1.02D+00 RLast= 4.42D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.00323 0.00463 0.00480 0.00483 Eigenvalues --- 0.00509 0.00533 0.00578 0.00629 0.00658 Eigenvalues --- 0.00955 0.01007 0.01047 0.01057 0.01102 Eigenvalues --- 0.01229 0.01273 0.01279 0.01315 0.01322 Eigenvalues --- 0.01339 0.01370 0.01389 0.01428 0.01436 Eigenvalues --- 0.01465 0.01489 0.01499 0.01523 0.01529 Eigenvalues --- 0.01531 0.01563 0.01574 0.01582 0.01613 Eigenvalues --- 0.01703 0.01804 0.01934 0.02125 0.02178 Eigenvalues --- 0.02212 0.02270 0.02290 0.02690 0.02917 Eigenvalues --- 0.03095 0.03173 0.03235 0.03497 0.03738 Eigenvalues --- 0.04349 0.04376 0.04476 0.04487 0.04516 Eigenvalues --- 0.04575 0.04631 0.04735 0.04810 0.04833 Eigenvalues --- 0.04886 0.04889 0.04958 0.05008 0.05042 Eigenvalues --- 0.05187 0.05222 0.05302 0.05455 0.05498 Eigenvalues --- 0.05586 0.05786 0.05911 0.05966 0.06108 Eigenvalues --- 0.06337 0.06346 0.06524 0.06553 0.06669 Eigenvalues --- 0.06725 0.06744 0.06856 0.06871 0.06923 Eigenvalues --- 0.06974 0.07110 0.07121 0.07186 0.07504 Eigenvalues --- 0.07654 0.08178 0.08432 0.08735 0.09247 Eigenvalues --- 0.09328 0.09381 0.09712 0.10031 0.10235 Eigenvalues --- 0.10259 0.10448 0.10702 0.10727 0.10794 Eigenvalues --- 0.10880 0.11158 0.11350 0.11997 0.12335 Eigenvalues --- 0.13041 0.14632 0.14774 0.15276 0.15626 Eigenvalues --- 0.15907 0.15974 0.15998 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 0.16007 0.16020 0.16182 0.16271 Eigenvalues --- 0.16601 0.16758 0.17084 0.17169 0.17246 Eigenvalues --- 0.17823 0.18458 0.18928 0.19376 0.19516 Eigenvalues --- 0.19573 0.19686 0.19878 0.20158 0.20339 Eigenvalues --- 0.20764 0.21227 0.22295 0.23382 0.24015 Eigenvalues --- 0.24317 0.24973 0.24986 0.24992 0.24995 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25318 0.25451 0.25829 0.26125 0.26414 Eigenvalues --- 0.26589 0.26978 0.27407 0.27467 0.27624 Eigenvalues --- 0.27707 0.27877 0.27943 0.28024 0.28381 Eigenvalues --- 0.28714 0.29993 0.30322 0.30494 0.30519 Eigenvalues --- 0.30608 0.30691 0.30727 0.30761 0.30795 Eigenvalues --- 0.30854 0.30892 0.30935 0.30981 0.31047 Eigenvalues --- 0.31077 0.31130 0.31156 0.31174 0.31192 Eigenvalues --- 0.31273 0.31475 0.31508 0.31609 0.31754 Eigenvalues --- 0.31782 0.31882 0.31912 0.31929 0.31939 Eigenvalues --- 0.31946 0.32399 0.33453 0.33599 0.35099 Eigenvalues --- 0.37905 0.38212 0.38974 0.39691 0.40559 Eigenvalues --- 0.40682 0.40805 0.40829 0.41091 0.41412 Eigenvalues --- 0.41609 0.42045 0.42226 0.42369 0.42566 Eigenvalues --- 0.42869 0.43334 0.43657 0.43668 0.44022 Eigenvalues --- 0.44055 0.44409 0.44477 0.44934 0.46143 Eigenvalues --- 0.47135 0.51392 0.52274 0.52633 0.52879 Eigenvalues --- 0.53191 0.53254 0.53370 0.53597 0.53696 Eigenvalues --- 0.53744 0.53778 0.54024 0.54049 0.54135 Eigenvalues --- 0.54389 0.76291 0.89589 0.89822 0.89921 Eigenvalues --- 0.91390 RFO step: Lambda=-4.58440352D-03 EMin= 2.78153735D-03 Quartic linear search produced a step of 0.27615. Iteration 1 RMS(Cart)= 0.21644657 RMS(Int)= 0.00602175 Iteration 2 RMS(Cart)= 0.01990732 RMS(Int)= 0.00015075 Iteration 3 RMS(Cart)= 0.00012526 RMS(Int)= 0.00014341 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014341 ITry= 1 IFail=0 DXMaxC= 1.15D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54013 -0.00073 0.00003 -0.00051 -0.00027 2.53985 R2 2.59256 -0.00127 -0.00019 -0.00194 -0.00193 2.59063 R3 2.85776 -0.00292 -0.00143 -0.00554 -0.00696 2.85080 R4 2.88607 0.00074 -0.00043 0.00073 0.00014 2.88621 R5 2.07436 -0.00181 0.00218 0.00044 0.00262 2.07698 R6 2.75573 0.00052 0.00069 0.00514 0.00582 2.76155 R7 2.62304 -0.00313 0.00010 -0.00742 -0.00731 2.61573 R8 2.90880 0.00042 0.00124 0.00245 0.00348 2.91228 R9 2.07051 -0.00202 0.00191 -0.00113 0.00077 2.07128 R10 2.67451 -0.00011 -0.00056 -0.00205 -0.00261 2.67189 R11 2.84051 0.00123 0.00027 0.00399 0.00428 2.84479 R12 2.08404 -0.00148 0.00189 -0.00010 0.00179 2.08583 R13 2.70718 0.00031 -0.00081 -0.00145 -0.00226 2.70492 R14 2.05218 -0.00093 0.00095 -0.00018 0.00076 2.05294 R15 2.72144 -0.00011 0.00027 0.00064 0.00091 2.72235 R16 1.83504 0.00016 -0.00007 0.00012 0.00005 1.83509 R17 1.83299 0.00021 -0.00011 0.00006 -0.00004 1.83295 R18 2.54642 -0.00387 0.00045 -0.00572 -0.00527 2.54114 R19 2.29437 -0.00288 0.00153 -0.00016 0.00138 2.29575 R20 2.71805 0.00023 0.00054 0.00202 0.00256 2.72061 R21 2.07144 -0.00077 0.00136 0.00096 0.00232 2.07376 R22 2.06402 -0.00062 0.00278 0.00280 0.00558 2.06960 R23 2.06747 -0.00171 0.00151 -0.00096 0.00055 2.06801 R24 2.89128 -0.00012 -0.00069 -0.00198 -0.00267 2.88861 R25 2.08595 -0.00132 0.00173 0.00003 0.00176 2.08771 R26 2.70209 0.00008 -0.00012 0.00047 0.00038 2.70246 R27 2.87864 0.00003 -0.00124 -0.00154 -0.00278 2.87585 R28 2.91723 -0.00095 -0.00004 -0.00423 -0.00428 2.91295 R29 2.07696 -0.00186 0.00225 0.00053 0.00278 2.07975 R30 2.66787 -0.00012 0.00025 -0.00102 -0.00078 2.66709 R31 2.67176 -0.00106 -0.00009 -0.00380 -0.00390 2.66786 R32 2.90709 -0.00018 0.00038 -0.00014 0.00023 2.90732 R33 2.08581 -0.00133 0.00174 0.00023 0.00197 2.08778 R34 2.66982 0.00067 -0.00114 -0.00149 -0.00262 2.66719 R35 2.91162 -0.00067 0.00028 0.00027 0.00057 2.91219 R36 2.07406 -0.00177 0.00196 -0.00020 0.00175 2.07581 R37 2.67181 0.00064 -0.00017 0.00085 0.00068 2.67249 R38 2.07177 -0.00135 0.00152 -0.00009 0.00144 2.07321 R39 2.68721 -0.00064 0.00063 -0.00053 0.00010 2.68731 R40 1.83721 0.00025 -0.00014 0.00011 -0.00003 1.83718 R41 1.83812 0.00028 -0.00010 0.00063 0.00053 1.83866 R42 2.53488 -0.00115 0.00074 -0.00119 -0.00045 2.53443 R43 2.29711 -0.00234 0.00114 -0.00017 0.00098 2.29808 R44 2.72065 0.00035 -0.00017 0.00097 0.00080 2.72145 R45 2.06879 -0.00116 0.00113 -0.00045 0.00068 2.06947 R46 2.06822 -0.00121 0.00113 -0.00063 0.00049 2.06871 R47 2.06347 -0.00145 0.00140 -0.00063 0.00077 2.06424 R48 2.90801 -0.00047 -0.00009 -0.00184 -0.00201 2.90599 R49 2.08067 -0.00168 0.00173 -0.00104 0.00069 2.08135 R50 2.71383 -0.00041 -0.00009 0.00143 0.00143 2.71526 R51 2.88038 -0.00061 -0.00201 -0.00586 -0.00788 2.87250 R52 2.93760 0.00020 0.00108 0.00013 0.00124 2.93884 R53 2.07014 -0.00191 0.00203 -0.00050 0.00153 2.07167 R54 2.69539 0.00078 0.00086 0.00405 0.00497 2.70037 R55 2.66338 -0.00188 0.00022 -0.00525 -0.00502 2.65835 R56 2.90423 0.00025 0.00014 -0.00031 -0.00014 2.90408 R57 2.07772 -0.00140 0.00179 0.00023 0.00201 2.07973 R58 2.67452 0.00039 -0.00043 -0.00009 -0.00052 2.67400 R59 2.96171 0.00001 -0.00088 -0.00234 -0.00335 2.95837 R60 2.07001 -0.00187 0.00208 -0.00038 0.00170 2.07171 R61 2.68659 0.00156 -0.00054 0.00216 0.00162 2.68821 R62 2.07190 -0.00170 0.00180 -0.00059 0.00121 2.07311 R63 2.70760 -0.00089 0.00060 -0.00016 0.00044 2.70804 R64 1.83800 0.00065 0.00010 0.00151 0.00161 1.83961 R65 1.83541 0.00003 -0.00009 -0.00016 -0.00024 1.83517 R66 2.53930 -0.00161 -0.00009 -0.00423 -0.00432 2.53498 R67 2.29616 -0.00097 0.00122 0.00166 0.00288 2.29904 R68 2.72730 0.00029 0.00002 0.00119 0.00120 2.72851 R69 2.06830 -0.00116 0.00112 -0.00049 0.00063 2.06893 R70 2.06725 -0.00120 0.00116 -0.00047 0.00069 2.06795 R71 2.06298 -0.00153 0.00143 -0.00075 0.00068 2.06366 R72 2.91004 0.00020 0.00032 0.00043 0.00075 2.91079 R73 2.07631 -0.00179 0.00201 -0.00068 0.00133 2.07764 R74 2.70415 0.00091 -0.00103 -0.00013 -0.00119 2.70296 R75 2.91472 0.00121 -0.00146 0.00388 0.00242 2.91715 R76 2.93298 0.00029 -0.00098 -0.00203 -0.00301 2.92998 R77 2.07431 -0.00137 0.00178 0.00032 0.00210 2.07641 R78 2.73025 0.00107 0.00038 0.00389 0.00425 2.73450 R79 2.61919 -0.00148 -0.00015 -0.00442 -0.00456 2.61463 R80 2.91242 -0.00021 0.00068 0.00070 0.00141 2.91382 R81 2.07796 -0.00132 0.00169 0.00010 0.00179 2.07975 R82 2.69216 0.00088 -0.00018 0.00182 0.00164 2.69380 R83 2.90531 0.00004 0.00035 0.00215 0.00250 2.90781 R84 2.07656 -0.00174 0.00202 -0.00013 0.00190 2.07846 R85 2.66337 0.00054 -0.00121 -0.00207 -0.00328 2.66009 R86 2.07371 -0.00151 0.00183 0.00021 0.00203 2.07574 R87 1.84263 0.00028 -0.00040 0.00002 -0.00038 1.84225 R88 1.83335 0.00018 -0.00015 0.00000 -0.00015 1.83320 R89 1.84470 0.00075 -0.00015 0.00122 0.00107 1.84577 R90 2.53371 -0.00217 0.00085 -0.00259 -0.00174 2.53198 R91 2.29018 -0.00244 0.00148 0.00034 0.00182 2.29200 R92 1.85818 -0.00058 0.00013 -0.00005 0.00008 1.85825 A1 2.14972 0.00125 0.00069 0.00314 0.00374 2.15346 A2 2.08179 0.00461 0.00276 0.01513 0.01794 2.09973 A3 2.05101 -0.00584 -0.00343 -0.01835 -0.02174 2.02927 A4 1.92859 -0.00023 -0.00095 -0.00125 -0.00242 1.92617 A5 1.90822 -0.00058 -0.00412 -0.01423 -0.01883 1.88939 A6 1.90898 0.00276 0.00240 0.01513 0.01757 1.92655 A7 1.88673 0.00041 0.00070 -0.00154 -0.00083 1.88589 A8 1.96279 -0.00083 0.00453 0.00870 0.01307 1.97586 A9 1.86684 -0.00161 -0.00283 -0.00805 -0.01051 1.85633 A10 1.89789 -0.00012 -0.00398 -0.01162 -0.01627 1.88162 A11 1.89353 -0.00009 0.00254 0.00709 0.00992 1.90345 A12 1.95578 0.00028 -0.00082 -0.00011 -0.00086 1.95492 A13 1.89459 0.00017 0.00431 0.01103 0.01563 1.91022 A14 1.94795 -0.00010 -0.00072 -0.00107 -0.00175 1.94620 A15 1.87238 -0.00015 -0.00089 -0.00436 -0.00538 1.86699 A16 1.93481 -0.00013 -0.00206 -0.00700 -0.00960 1.92521 A17 1.86513 0.00015 0.00225 0.00739 0.00982 1.87495 A18 1.86230 -0.00019 0.00054 -0.00113 -0.00045 1.86186 A19 1.90712 -0.00024 0.00062 0.00149 0.00232 1.90944 A20 1.96229 0.00041 -0.00025 0.00165 0.00150 1.96380 A21 1.92951 0.00000 -0.00101 -0.00223 -0.00334 1.92616 A22 2.13849 -0.00088 -0.00148 -0.00557 -0.00732 2.13118 A23 2.05534 0.00003 0.00096 -0.00012 0.00096 2.05630 A24 2.08892 0.00084 0.00049 0.00569 0.00631 2.09523 A25 2.00857 -0.00001 -0.00174 -0.00499 -0.00705 2.00151 A26 2.05923 -0.00221 -0.00084 -0.00484 -0.00568 2.05355 A27 1.87936 -0.00007 0.00051 -0.00028 0.00023 1.87959 A28 1.88437 0.00027 0.00039 0.00153 0.00192 1.88629 A29 2.13594 -0.00997 -0.00447 -0.02992 -0.03480 2.10115 A30 2.08243 0.00434 0.00230 0.01464 0.01654 2.09897 A31 2.06373 0.00572 0.00197 0.01778 0.01934 2.08307 A32 2.20575 -0.00973 -0.00299 -0.02503 -0.02801 2.17773 A33 1.94036 -0.00036 -0.00087 -0.00460 -0.00547 1.93488 A34 1.95284 -0.00006 0.00005 0.00233 0.00238 1.95522 A35 1.81994 0.00049 0.00077 0.00172 0.00248 1.82242 A36 1.92250 -0.00036 -0.00006 -0.00130 -0.00137 1.92113 A37 1.90533 0.00008 -0.00020 -0.00040 -0.00060 1.90473 A38 1.92005 0.00028 0.00035 0.00243 0.00278 1.92283 A39 1.89625 -0.00027 0.00105 -0.00140 -0.00036 1.89589 A40 1.93480 -0.00018 0.00043 0.00228 0.00260 1.93740 A41 1.97798 -0.00012 -0.00230 -0.00807 -0.01030 1.96767 A42 1.90273 0.00014 0.00039 0.00246 0.00287 1.90560 A43 1.85385 0.00006 0.00046 0.00073 0.00115 1.85500 A44 1.89543 0.00039 0.00005 0.00424 0.00433 1.89976 A45 1.92423 -0.00052 0.00126 -0.00222 -0.00089 1.92334 A46 1.96355 0.00050 -0.00282 -0.00521 -0.00819 1.95536 A47 1.88297 -0.00038 -0.00002 -0.00260 -0.00260 1.88037 A48 1.82325 0.00011 0.00066 0.00800 0.00871 1.83196 A49 1.91486 0.00016 0.00046 -0.00085 -0.00043 1.91442 A50 1.95475 0.00015 0.00058 0.00309 0.00369 1.95844 A51 1.94073 -0.00010 -0.00081 -0.00393 -0.00492 1.93581 A52 1.84983 0.00013 -0.00051 -0.00117 -0.00164 1.84819 A53 1.95368 -0.00077 0.00038 -0.00440 -0.00394 1.94975 A54 1.88738 -0.00015 0.00087 0.00105 0.00194 1.88932 A55 1.88966 0.00095 -0.00048 0.00703 0.00661 1.89627 A56 1.94188 -0.00007 0.00058 0.00132 0.00184 1.94372 A57 1.92140 -0.00007 -0.00020 -0.00150 -0.00182 1.91958 A58 1.88369 0.00001 0.00137 0.00250 0.00387 1.88756 A59 1.96282 0.00026 0.00023 -0.00004 0.00027 1.96309 A60 1.91093 -0.00026 0.00026 -0.00115 -0.00087 1.91006 A61 1.93526 0.00004 -0.00076 -0.00031 -0.00103 1.93423 A62 1.84715 0.00000 -0.00085 0.00064 -0.00023 1.84692 A63 1.92485 -0.00044 -0.00178 -0.00777 -0.00962 1.91524 A64 1.86619 0.00046 0.00149 0.00649 0.00805 1.87424 A65 1.92304 0.00007 0.00044 -0.00076 -0.00038 1.92265 A66 1.90720 0.00032 0.00116 0.00750 0.00858 1.91579 A67 1.92517 0.00008 -0.00057 -0.00333 -0.00386 1.92131 A68 1.91645 -0.00048 -0.00066 -0.00176 -0.00239 1.91406 A69 1.97493 -0.00041 0.00077 -0.00337 -0.00277 1.97215 A70 2.02053 -0.00161 0.00191 -0.00177 0.00014 2.02067 A71 1.88863 -0.00047 0.00034 -0.00130 -0.00096 1.88767 A72 1.85890 0.00035 0.00143 0.00509 0.00651 1.86541 A73 1.95073 0.00014 0.00097 0.00311 0.00402 1.95474 A74 2.16893 -0.00110 0.00002 -0.00552 -0.00557 2.16336 A75 2.16200 0.00094 -0.00089 0.00121 0.00026 2.16226 A76 2.01583 -0.00060 0.00078 -0.00050 0.00028 2.01611 A77 1.92649 0.00018 -0.00054 -0.00074 -0.00128 1.92520 A78 1.92569 0.00010 -0.00024 -0.00047 -0.00072 1.92497 A79 1.83683 0.00040 -0.00166 -0.00152 -0.00318 1.83365 A80 1.90634 -0.00023 0.00084 0.00078 0.00162 1.90796 A81 1.93405 -0.00022 0.00074 0.00083 0.00157 1.93562 A82 1.93389 -0.00020 0.00078 0.00103 0.00181 1.93569 A83 1.89798 0.00000 0.00018 -0.00021 0.00001 1.89799 A84 1.90252 0.00013 0.00064 0.00446 0.00472 1.90725 A85 1.98818 -0.00206 -0.00283 -0.02902 -0.03168 1.95650 A86 1.89475 -0.00009 -0.00057 0.00844 0.00786 1.90261 A87 1.86150 0.00108 0.00060 0.01199 0.01238 1.87388 A88 1.91660 0.00101 0.00202 0.00592 0.00796 1.92456 A89 1.93586 0.00004 -0.00010 -0.00236 -0.00235 1.93351 A90 1.95006 0.00038 -0.00010 0.00254 0.00225 1.95231 A91 1.90147 -0.00089 -0.00034 -0.00835 -0.00871 1.89276 A92 1.82317 -0.00010 -0.00025 0.00135 0.00117 1.82434 A93 1.93057 0.00025 0.00297 0.00959 0.01254 1.94311 A94 1.92214 0.00038 -0.00213 -0.00208 -0.00419 1.91795 A95 1.91149 -0.00043 -0.00123 -0.00560 -0.00686 1.90463 A96 1.87921 0.00002 0.00093 0.00057 0.00164 1.88084 A97 1.96611 -0.00026 -0.00008 -0.00376 -0.00394 1.96217 A98 1.89055 0.00011 0.00165 0.00761 0.00926 1.89981 A99 1.87928 0.00073 0.00011 0.00570 0.00582 1.88510 A100 1.93601 -0.00016 -0.00132 -0.00417 -0.00554 1.93047 A101 1.94044 -0.00041 -0.00134 -0.00726 -0.00900 1.93144 A102 1.89936 0.00015 0.00415 0.00738 0.01160 1.91096 A103 1.90477 0.00019 -0.00307 -0.00218 -0.00511 1.89965 A104 1.90684 -0.00008 0.00160 0.00068 0.00251 1.90935 A105 1.95192 0.00035 -0.00149 0.00080 -0.00080 1.95112 A106 1.85807 -0.00019 0.00049 0.00121 0.00166 1.85973 A107 1.90205 -0.00220 -0.00056 -0.02184 -0.02237 1.87968 A108 1.90740 0.00217 -0.00183 0.01535 0.01376 1.92117 A109 1.93178 -0.00044 0.00168 -0.00615 -0.00482 1.92696 A110 1.89879 0.00036 -0.00034 0.00929 0.00845 1.90724 A111 1.91204 0.00051 -0.00134 -0.00281 -0.00410 1.90794 A112 1.91144 -0.00038 0.00234 0.00636 0.00885 1.92028 A113 1.94290 -0.00055 -0.00109 0.00589 0.00465 1.94755 A114 2.05075 0.00068 -0.00113 0.00182 0.00069 2.05144 A115 1.85994 0.00037 -0.00026 0.00173 0.00147 1.86141 A116 1.87412 0.00026 0.00020 0.00093 0.00113 1.87525 A117 1.94869 0.00132 0.00153 0.01316 0.01349 1.96219 A118 2.17544 -0.00290 -0.00134 -0.01523 -0.01777 2.15767 A119 2.15599 0.00168 -0.00056 0.00909 0.00732 2.16331 A120 2.02188 -0.00046 0.00064 -0.00061 0.00003 2.02191 A121 1.92420 0.00022 -0.00048 -0.00021 -0.00070 1.92350 A122 1.92195 0.00005 -0.00016 -0.00065 -0.00081 1.92114 A123 1.83420 0.00037 -0.00120 -0.00097 -0.00218 1.83202 A124 1.91076 -0.00017 0.00066 0.00089 0.00156 1.91232 A125 1.93879 -0.00017 0.00049 0.00082 0.00131 1.94010 A126 1.93298 -0.00027 0.00062 0.00003 0.00064 1.93363 A127 1.89132 0.00005 0.00153 -0.00026 0.00129 1.89262 A128 1.98154 -0.00081 0.00118 -0.00143 -0.00035 1.98119 A129 1.95803 -0.00013 0.00117 0.00294 0.00414 1.96217 A130 1.83766 0.00009 -0.00044 0.00003 -0.00041 1.83725 A131 1.87964 -0.00040 -0.00020 -0.00464 -0.00487 1.87477 A132 1.90896 0.00121 -0.00329 0.00287 -0.00039 1.90858 A133 1.93881 0.00017 -0.00047 -0.00063 -0.00112 1.93770 A134 1.92689 -0.00029 -0.00071 -0.00476 -0.00553 1.92136 A135 1.95266 0.00001 0.00050 0.00234 0.00287 1.95553 A136 1.90970 -0.00009 0.00031 -0.00048 -0.00018 1.90952 A137 1.86890 -0.00025 0.00147 0.00397 0.00543 1.87433 A138 1.86435 0.00045 -0.00106 -0.00020 -0.00123 1.86312 A139 1.95752 0.00012 -0.00049 -0.00305 -0.00358 1.95394 A140 1.88274 0.00018 0.00046 0.00438 0.00485 1.88759 A141 1.92346 0.00003 -0.00072 -0.00081 -0.00151 1.92195 A142 1.90033 -0.00035 0.00127 0.00025 0.00154 1.90186 A143 1.87145 0.00005 0.00003 0.00105 0.00108 1.87253 A144 1.92869 -0.00003 -0.00054 -0.00193 -0.00248 1.92620 A145 1.92577 0.00020 0.00079 0.00233 0.00308 1.92885 A146 1.86543 0.00007 0.00142 -0.00063 0.00079 1.86623 A147 1.97611 -0.00065 -0.00100 -0.00327 -0.00429 1.97182 A148 1.89109 -0.00051 -0.00065 -0.00726 -0.00791 1.88318 A149 1.94974 0.00072 0.00002 0.00887 0.00892 1.95866 A150 1.85026 0.00012 -0.00057 -0.00097 -0.00153 1.84874 A151 1.89265 -0.00093 0.00121 -0.00733 -0.00609 1.88656 A152 1.93183 0.00037 0.00102 0.00928 0.01031 1.94215 A153 1.90506 0.00023 -0.00073 -0.00076 -0.00155 1.90351 A154 1.91931 0.00071 -0.00123 -0.00068 -0.00197 1.91734 A155 1.90308 -0.00009 -0.00055 -0.00267 -0.00321 1.89987 A156 1.91155 -0.00031 0.00026 0.00192 0.00219 1.91373 A157 2.00205 0.00030 -0.00159 -0.00655 -0.00831 1.99374 A158 1.84260 -0.00092 0.00000 -0.00378 -0.00378 1.83881 A159 1.87145 0.00052 -0.00007 0.00268 0.00261 1.87406 A160 1.89085 0.00086 -0.00128 0.00238 0.00110 1.89196 A161 1.98800 -0.00064 -0.00004 -0.00133 -0.00137 1.98663 A162 2.15510 0.00013 0.00161 0.00288 0.00448 2.15958 A163 2.14002 0.00051 -0.00159 -0.00153 -0.00312 2.13690 A164 1.86885 -0.00208 0.00420 -0.00332 0.00088 1.86973 D1 -0.02282 -0.00025 -0.00112 0.01051 0.00947 -0.01335 D2 -3.13261 -0.00015 0.00040 0.01043 0.01089 -3.12172 D3 3.07857 0.00013 -0.00051 0.00776 0.00729 3.08586 D4 -0.03122 0.00022 0.00100 0.00768 0.00871 -0.02251 D5 -0.33561 0.00022 0.00058 -0.00681 -0.00618 -0.34179 D6 2.84552 -0.00038 -0.00015 -0.00482 -0.00492 2.84060 D7 2.65640 0.00160 -0.00363 -0.00380 -0.00743 2.64898 D8 -0.43424 -0.00074 0.00251 -0.06300 -0.06046 -0.49470 D9 -0.52313 0.00210 -0.00297 -0.00596 -0.00895 -0.53208 D10 2.66941 -0.00023 0.00317 -0.06515 -0.06198 2.60743 D11 0.98269 -0.00031 -0.01499 -0.04882 -0.06381 0.91888 D12 -1.07483 -0.00041 -0.01937 -0.05948 -0.07884 -1.15367 D13 -3.13883 -0.00033 -0.01941 -0.05857 -0.07803 3.06633 D14 -1.09184 -0.00031 -0.01267 -0.03734 -0.04992 -1.14176 D15 3.13382 -0.00040 -0.01705 -0.04801 -0.06495 3.06887 D16 1.06983 -0.00033 -0.01709 -0.04710 -0.06414 1.00568 D17 -3.13066 0.00039 -0.00828 -0.02816 -0.03634 3.11619 D18 1.09500 0.00030 -0.01266 -0.03883 -0.05137 1.04363 D19 -0.96899 0.00037 -0.01270 -0.03792 -0.05056 -1.01955 D20 0.89337 -0.00009 0.00630 0.01947 0.02551 0.91888 D21 -1.20697 0.00029 0.00946 0.03021 0.03968 -1.16729 D22 2.95868 0.00197 0.00528 0.02528 0.03058 2.98926 D23 -2.84413 -0.00006 0.00233 -0.00593 -0.00392 -2.84805 D24 -0.69445 0.00107 0.00586 0.00942 0.01543 -0.67902 D25 1.37424 0.00007 0.00753 0.00740 0.01510 1.38935 D26 0.73578 0.00062 0.01188 0.04040 0.05225 0.78803 D27 2.81240 0.00034 0.01286 0.04275 0.05556 2.86795 D28 -1.40621 0.00032 0.01309 0.04331 0.05642 -1.34979 D29 2.79263 0.00054 0.01515 0.04856 0.06362 2.85625 D30 -1.41394 0.00027 0.01613 0.05091 0.06693 -1.34701 D31 0.65064 0.00024 0.01635 0.05147 0.06779 0.71843 D32 -1.43054 0.00041 0.01632 0.04949 0.06581 -1.36473 D33 0.64608 0.00014 0.01730 0.05185 0.06912 0.71519 D34 2.71066 0.00011 0.01752 0.05241 0.06998 2.78063 D35 -0.82196 -0.00011 0.00048 -0.00320 -0.00243 -0.82439 D36 1.31143 -0.00013 -0.00588 -0.01916 -0.02533 1.28610 D37 -2.89846 -0.00007 -0.00160 -0.00905 -0.01065 -2.90911 D38 -0.20419 -0.00022 -0.00545 -0.02741 -0.03282 -0.23701 D39 2.90501 -0.00033 -0.00698 -0.02744 -0.03437 2.87063 D40 -2.25532 -0.00018 -0.00737 -0.03322 -0.04053 -2.29585 D41 0.85388 -0.00029 -0.00891 -0.03324 -0.04208 0.81180 D42 1.87869 -0.00028 -0.00636 -0.03256 -0.03895 1.83974 D43 -1.29530 -0.00039 -0.00789 -0.03259 -0.04050 -1.33580 D44 3.01876 -0.00038 -0.00708 -0.03557 -0.04290 2.97586 D45 0.89407 -0.00034 -0.00473 -0.02713 -0.03161 0.86246 D46 -1.24251 -0.00031 -0.00462 -0.02860 -0.03323 -1.27574 D47 2.00689 0.00103 0.00885 0.01600 0.02492 2.03181 D48 -2.20446 0.00145 0.01015 0.02454 0.03461 -2.16984 D49 -0.12252 0.00118 0.01047 0.02585 0.03631 -0.08621 D50 -0.10569 -0.00101 -0.00508 -0.08021 -0.08531 -0.19101 D51 2.98548 0.00127 -0.01115 -0.02170 -0.03282 2.95265 D52 -0.90441 0.00056 0.00422 0.03455 0.03877 -0.86564 D53 1.25328 -0.00022 0.00354 0.03116 0.03469 1.28796 D54 -2.95531 0.00037 0.00444 0.03628 0.04073 -2.91458 D55 3.10886 0.00033 0.00734 0.02923 0.03651 -3.13782 D56 1.06225 -0.00017 0.00587 0.02141 0.02727 1.08952 D57 -1.04617 0.00017 0.00631 0.02088 0.02719 -1.01899 D58 1.01837 0.00044 0.00594 0.02571 0.03162 1.04999 D59 -1.02824 -0.00006 0.00447 0.01789 0.02239 -1.00585 D60 -3.13666 0.00028 0.00491 0.01736 0.02230 -3.11436 D61 -1.11815 0.00015 0.00723 0.02430 0.03149 -1.08667 D62 3.11842 -0.00035 0.00576 0.01648 0.02225 3.14067 D63 1.01000 -0.00001 0.00620 0.01594 0.02216 1.03216 D64 1.07566 -0.00031 -0.00057 -0.00371 -0.00435 1.07130 D65 -1.01095 0.00005 -0.00237 -0.00494 -0.00733 -1.01828 D66 -3.02369 -0.00031 -0.00316 -0.00941 -0.01261 -3.03630 D67 2.88931 0.00002 -0.00966 -0.02365 -0.03336 2.85595 D68 -0.30982 -0.00031 -0.00793 -0.04592 -0.05388 -0.36370 D69 -1.31318 -0.00034 -0.00938 -0.02953 -0.03893 -1.35211 D70 1.77087 -0.00067 -0.00765 -0.05180 -0.05945 1.71142 D71 0.73108 0.00005 -0.00866 -0.02416 -0.03278 0.69830 D72 -2.46806 -0.00029 -0.00693 -0.04643 -0.05330 -2.52136 D73 2.92097 0.00027 0.00574 0.03084 0.03655 2.95752 D74 0.87393 0.00043 0.00542 0.03232 0.03775 0.91168 D75 -1.24613 0.00088 0.00482 0.03403 0.03883 -1.20729 D76 0.89344 0.00016 0.00584 0.02551 0.03133 0.92477 D77 -1.15360 0.00032 0.00552 0.02699 0.03252 -1.12108 D78 3.00953 0.00077 0.00492 0.02870 0.03361 3.04313 D79 -1.27145 -0.00008 0.00701 0.02693 0.03393 -1.23752 D80 2.96470 0.00008 0.00670 0.02841 0.03512 2.99982 D81 0.84464 0.00053 0.00609 0.03012 0.03621 0.88085 D82 -1.00071 -0.00014 -0.00431 -0.01967 -0.02393 -1.02464 D83 -3.08794 0.00016 -0.00475 -0.01920 -0.02388 -3.11181 D84 1.12388 -0.00017 -0.00598 -0.02460 -0.03059 1.09329 D85 -2.88339 0.00222 -0.00866 0.08893 0.08019 -2.80320 D86 -0.78670 0.00144 -0.00688 0.08419 0.07730 -0.70940 D87 1.22961 0.00176 -0.00545 0.09533 0.08996 1.31957 D88 -0.86722 0.00021 -0.00315 -0.00725 -0.01037 -0.87759 D89 1.21758 -0.00014 -0.00214 -0.00801 -0.01015 1.20743 D90 -3.03468 0.00002 -0.00219 -0.00569 -0.00786 -3.04254 D91 1.15683 0.00022 -0.00370 -0.01021 -0.01392 1.14291 D92 -3.04156 -0.00013 -0.00268 -0.01097 -0.01370 -3.05525 D93 -1.01063 0.00003 -0.00273 -0.00866 -0.01141 -1.02204 D94 -3.02038 0.00059 -0.00278 -0.00397 -0.00671 -3.02709 D95 -0.93558 0.00024 -0.00176 -0.00473 -0.00649 -0.94207 D96 1.09534 0.00040 -0.00181 -0.00241 -0.00421 1.09114 D97 0.63635 -0.00022 -0.00458 -0.01603 -0.02053 0.61582 D98 2.78167 -0.00019 -0.00569 -0.01898 -0.02475 2.75692 D99 -1.42978 0.00017 -0.00458 -0.01252 -0.01710 -1.44688 D100 -1.14958 0.00004 -0.00129 -0.01057 -0.01192 -1.16150 D101 0.93369 -0.00004 -0.00193 -0.01202 -0.01401 0.91968 D102 3.04742 -0.00004 -0.00232 -0.01249 -0.01486 3.03256 D103 3.06547 0.00023 -0.00300 -0.01202 -0.01503 3.05044 D104 -1.13445 0.00015 -0.00364 -0.01347 -0.01712 -1.15156 D105 0.97928 0.00014 -0.00403 -0.01394 -0.01797 0.96132 D106 1.03374 0.00035 -0.00168 -0.01193 -0.01363 1.02011 D107 3.11701 0.00027 -0.00232 -0.01338 -0.01572 3.10129 D108 -1.05245 0.00027 -0.00271 -0.01385 -0.01657 -1.06902 D109 1.25615 0.00066 0.00887 0.04765 0.05648 1.31263 D110 -0.90363 0.00053 0.00953 0.04987 0.05944 -0.84419 D111 -2.97434 0.00082 0.01013 0.05104 0.06116 -2.91318 D112 2.24396 0.00032 0.00306 0.03421 0.03764 2.28160 D113 -1.96633 0.00072 0.00124 0.04158 0.04254 -1.92379 D114 0.14017 0.00137 0.00404 0.05552 0.05948 0.19965 D115 3.11010 -0.00023 -0.00065 -0.01612 -0.01680 3.09330 D116 0.02578 0.00018 -0.00241 0.00631 0.00393 0.02971 D117 -1.07488 0.00004 -0.00061 -0.00155 -0.00216 -1.07704 D118 1.03375 -0.00006 -0.00007 -0.00137 -0.00143 1.03232 D119 3.12072 -0.00002 -0.00023 -0.00127 -0.00151 3.11922 D120 -2.78336 0.00166 -0.00275 0.07668 0.07375 -2.70961 D121 1.42155 0.00011 -0.00001 0.06544 0.06535 1.48690 D122 -0.66748 0.00006 -0.00186 0.05377 0.05190 -0.61558 D123 1.43698 0.00170 -0.00253 0.06412 0.06156 1.49854 D124 -0.64129 0.00015 0.00021 0.05288 0.05316 -0.58813 D125 -2.73032 0.00010 -0.00164 0.04120 0.03971 -2.69061 D126 -0.71009 0.00173 -0.00365 0.07337 0.06963 -0.64047 D127 -2.78837 0.00018 -0.00092 0.06212 0.06123 -2.72714 D128 1.40579 0.00013 -0.00277 0.05045 0.04778 1.45357 D129 1.32329 -0.00021 -0.00025 -0.02601 -0.02635 1.29693 D130 -0.74158 -0.00023 -0.00051 -0.03312 -0.03364 -0.77523 D131 -2.77060 -0.00203 -0.00201 -0.05554 -0.05766 -2.82826 D132 2.68253 -0.00097 -0.02234 -0.10418 -0.12640 2.55612 D133 -0.54076 0.00047 -0.02801 -0.01014 -0.03842 -0.57918 D134 -1.50671 -0.00147 -0.02341 -0.11368 -0.13700 -1.64371 D135 1.55319 -0.00002 -0.02908 -0.01965 -0.04902 1.50417 D136 0.54315 -0.00044 -0.02270 -0.09384 -0.11617 0.42698 D137 -2.68013 0.00100 -0.02838 0.00020 -0.02819 -2.70832 D138 1.58470 0.00002 -0.00384 0.01360 0.00978 1.59448 D139 -0.46742 0.00012 -0.00566 0.00725 0.00156 -0.46586 D140 -2.60757 0.00048 -0.00459 0.01453 0.00992 -2.59765 D141 -0.44180 -0.00012 -0.00341 0.01183 0.00842 -0.43338 D142 -2.49392 -0.00002 -0.00523 0.00548 0.00020 -2.49373 D143 1.64911 0.00034 -0.00417 0.01276 0.00856 1.65767 D144 -2.56945 -0.00024 -0.00042 0.01850 0.01812 -2.55133 D145 1.66161 -0.00014 -0.00225 0.01216 0.00991 1.67151 D146 -0.47854 0.00022 -0.00118 0.01944 0.01827 -0.46028 D147 -0.70542 0.00002 0.00220 -0.01293 -0.01058 -0.71600 D148 -2.79943 -0.00016 0.00253 -0.01226 -0.00966 -2.80909 D149 1.41030 -0.00059 0.00023 -0.02325 -0.02296 1.38734 D150 -2.38734 0.00034 -0.00491 0.00788 0.00291 -2.38442 D151 -0.25511 -0.00004 -0.00337 0.00559 0.00221 -0.25289 D152 1.75136 0.00020 -0.00318 0.01156 0.00845 1.75980 D153 1.03299 0.00034 0.00416 0.01711 0.02106 1.05405 D154 3.13401 0.00007 0.00798 0.01823 0.02603 -3.12314 D155 -1.12818 0.00004 0.00920 0.02254 0.03158 -1.09660 D156 3.07800 0.00018 0.00554 0.01901 0.02444 3.10245 D157 -1.10417 -0.00008 0.00936 0.02013 0.02942 -1.07475 D158 0.91683 -0.00011 0.01057 0.02444 0.03496 0.95179 D159 -1.11037 0.00046 0.00494 0.02153 0.02641 -1.08396 D160 0.99065 0.00020 0.00876 0.02265 0.03138 1.02203 D161 3.01164 0.00016 0.00998 0.02696 0.03693 3.04857 D162 1.19617 -0.00018 0.00041 -0.01148 -0.01100 1.18518 D163 -2.97757 -0.00039 -0.00110 -0.01695 -0.01808 -2.99565 D164 -0.91177 0.00009 0.00021 -0.00664 -0.00647 -0.91824 D165 -2.54254 0.00042 -0.00084 -0.03773 -0.03858 -2.58111 D166 -0.46762 -0.00076 -0.00279 -0.04975 -0.05263 -0.52024 D167 1.62179 -0.00015 -0.00323 -0.04379 -0.04712 1.57467 D168 1.64406 0.00055 -0.00618 -0.04279 -0.04893 1.59513 D169 -2.56420 -0.00063 -0.00813 -0.05480 -0.06298 -2.62719 D170 -0.47480 -0.00003 -0.00857 -0.04884 -0.05747 -0.53227 D171 -0.40844 0.00062 -0.00690 -0.04519 -0.05209 -0.46053 D172 1.66647 -0.00056 -0.00885 -0.05721 -0.06614 1.60034 D173 -2.52731 0.00004 -0.00929 -0.05125 -0.06063 -2.58793 D174 1.53683 0.00056 0.00663 0.04921 0.05571 1.59254 D175 -0.61754 0.00072 0.01162 0.05947 0.07125 -0.54629 D176 -2.69907 0.00074 0.01021 0.05743 0.06761 -2.63146 D177 2.61621 -0.00029 0.00862 0.00720 0.01586 2.63207 D178 -1.56018 0.00022 0.00849 0.00737 0.01583 -1.54436 D179 0.54497 0.00022 0.00899 0.01508 0.02406 0.56903 D180 -3.14155 0.00060 -0.00283 0.04553 0.04326 -3.09829 D181 0.08066 -0.00057 0.00281 -0.04593 -0.04367 0.03699 D182 -1.10579 0.00021 0.00148 0.01250 0.01398 -1.09181 D183 1.00445 0.00017 0.00189 0.01305 0.01494 1.01939 D184 3.08690 0.00009 0.00185 0.01220 0.01405 3.10095 D185 -2.64980 0.00037 0.00677 0.02170 0.02846 -2.62134 D186 1.51885 0.00007 0.00551 0.01532 0.02083 1.53968 D187 -0.57731 0.00007 0.00629 0.01504 0.02132 -0.55599 D188 1.59845 0.00071 0.00564 0.02268 0.02833 1.62678 D189 -0.51608 0.00040 0.00438 0.01630 0.02070 -0.49538 D190 -2.61224 0.00040 0.00515 0.01602 0.02120 -2.59104 D191 -0.57691 -0.00017 0.00820 0.01757 0.02577 -0.55114 D192 -2.69144 -0.00048 0.00694 0.01119 0.01814 -2.67330 D193 1.49558 -0.00048 0.00772 0.01091 0.01864 1.51422 D194 -0.56792 -0.00042 -0.00492 -0.02245 -0.02736 -0.59528 D195 -2.63405 -0.00009 -0.00714 -0.02137 -0.02848 -2.66253 D196 1.63366 -0.00024 -0.00510 -0.01736 -0.02245 1.61121 D197 2.40457 0.00015 0.00057 0.02391 0.02445 2.42902 D198 -0.74948 0.00031 -0.00227 0.02588 0.02358 -0.72590 D199 -1.79885 -0.00013 0.00301 0.02233 0.02534 -1.77351 D200 1.33028 0.00003 0.00018 0.02431 0.02447 1.35476 D201 0.18961 0.00037 0.00069 0.02138 0.02211 0.21173 D202 -2.96444 0.00053 -0.00214 0.02335 0.02125 -2.94319 D203 1.60621 -0.00021 -0.00089 -0.01192 -0.01281 1.59340 D204 -0.48638 0.00004 -0.00246 -0.01325 -0.01571 -0.50209 D205 -2.59339 -0.00005 -0.00166 -0.01312 -0.01478 -2.60818 D206 -0.51563 -0.00002 -0.00048 -0.00764 -0.00810 -0.52373 D207 -2.60823 0.00023 -0.00206 -0.00897 -0.01100 -2.61923 D208 1.56795 0.00015 -0.00125 -0.00884 -0.01007 1.55788 D209 -2.58942 -0.00040 0.00099 -0.00573 -0.00473 -2.59416 D210 1.60117 -0.00015 -0.00058 -0.00706 -0.00763 1.59353 D211 -0.50584 -0.00023 0.00023 -0.00694 -0.00671 -0.51255 D212 1.12391 0.00025 0.00330 0.02035 0.02360 1.14751 D213 -1.01508 0.00028 0.00414 0.02458 0.02871 -0.98637 D214 -3.03247 0.00037 0.00283 0.02027 0.02309 -3.00938 D215 0.98897 -0.00076 -0.01187 -0.06311 -0.07500 0.91397 D216 3.11715 -0.00070 -0.01117 -0.05982 -0.07098 3.04617 D217 -1.12150 -0.00070 -0.01061 -0.05851 -0.06910 -1.19060 D218 -0.51254 0.00040 -0.00097 0.00069 -0.00026 -0.51280 D219 1.54007 -0.00005 -0.00051 -0.00710 -0.00760 1.53247 D220 -2.71238 -0.00022 -0.00086 -0.01048 -0.01132 -2.72370 D221 1.56977 0.00047 0.00014 0.00442 0.00457 1.57433 D222 -2.66080 0.00001 0.00060 -0.00337 -0.00277 -2.66358 D223 -0.63007 -0.00016 0.00025 -0.00675 -0.00650 -0.63657 D224 -2.62635 0.00026 0.00020 0.00285 0.00307 -2.62328 D225 -0.57373 -0.00020 0.00066 -0.00494 -0.00427 -0.57800 D226 1.45700 -0.00037 0.00032 -0.00832 -0.00799 1.44901 D227 1.32141 0.00069 0.00839 0.05684 0.06524 1.38665 D228 -2.82662 0.00089 0.00737 0.05329 0.06065 -2.76598 D229 -0.75782 0.00047 0.00861 0.05314 0.06175 -0.69607 D230 -1.04299 0.00035 -0.00277 0.00013 -0.00265 -1.04564 D231 1.04788 -0.00011 -0.00141 -0.00352 -0.00495 1.04293 D232 3.13891 0.00003 -0.00268 -0.00603 -0.00875 3.13016 D233 -3.07972 0.00045 -0.00455 0.00383 -0.00071 -3.08043 D234 -0.98885 -0.00001 -0.00318 0.00017 -0.00301 -0.99186 D235 1.10218 0.00013 -0.00446 -0.00234 -0.00681 1.09537 D236 1.17160 0.00020 -0.00347 0.00439 0.00095 1.17256 D237 -3.02071 -0.00026 -0.00210 0.00074 -0.00135 -3.02206 D238 -0.92969 -0.00012 -0.00338 -0.00177 -0.00515 -0.93483 D239 1.02026 0.00038 0.00730 0.02893 0.03622 1.05648 D240 -1.16674 0.00005 0.00702 0.02122 0.02825 -1.13849 D241 3.05993 0.00020 0.00813 0.02579 0.03393 3.09386 D242 -0.00680 0.00036 -0.00330 0.00665 0.00337 -0.00343 D243 -3.13605 0.00021 -0.00050 0.00466 0.00415 -3.13190 Item Value Threshold Converged? Maximum Force 0.009969 0.000450 NO RMS Force 0.001099 0.000300 NO Maximum Displacement 1.146279 0.001800 NO RMS Displacement 0.225246 0.001200 NO Predicted change in Energy=-3.095112D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 14:31:38 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 -7.480745 0.575474 0.771564 2 6 0 -5.610114 -0.108832 -0.540028 3 6 0 -6.468600 0.109315 -1.784257 4 6 0 -7.883200 -0.420994 -1.479774 5 6 0 -8.333559 0.042698 -0.120220 6 1 0 -6.038849 -0.455934 -2.619233 7 1 0 -8.561618 -0.013842 -2.249382 8 1 0 -9.382521 -0.018849 0.155624 9 1 0 -5.668106 -1.156962 -0.214352 10 8 0 -6.139360 0.729056 0.533929 11 8 0 -4.314072 0.320894 -0.767125 12 8 0 -6.497404 1.467365 -2.176684 13 1 0 -6.671912 2.000061 -1.383720 14 8 0 -7.817163 -1.847451 -1.578361 15 1 0 -8.652257 -2.211156 -1.244972 16 6 0 -7.987901 1.092742 2.094833 17 8 0 -7.188190 1.095011 3.175905 18 8 0 -9.123281 1.513603 2.193142 19 6 0 -5.913845 0.429939 3.255997 20 1 0 -5.993815 -0.610213 2.915493 21 1 0 -5.140379 0.954079 2.684632 22 1 0 -5.667588 0.440390 4.322224 23 6 0 -2.276877 -0.993335 -0.619744 24 6 0 -0.932610 0.871152 -1.194832 25 6 0 -1.828937 1.847261 -0.407480 26 6 0 -2.591207 1.113587 0.709482 27 6 0 -3.290056 -0.135230 0.137689 28 1 0 -1.503471 -1.335969 0.090858 29 1 0 -2.566519 2.233523 -1.133680 30 1 0 -1.865438 0.807916 1.475293 31 1 0 -3.738027 -0.714306 0.954764 32 1 0 -0.541022 1.360396 -2.099552 33 8 0 -1.654002 -0.245899 -1.667838 34 8 0 0.138619 0.497781 -0.354496 35 8 0 -1.079204 2.894264 0.170264 36 1 0 -0.355562 3.120291 -0.438354 37 8 0 -3.519649 1.950859 1.370536 38 1 0 -4.278136 2.060316 0.771038 39 6 0 -2.897359 -2.249653 -1.213592 40 8 0 -2.113007 -2.802785 -2.150368 41 8 0 -3.939001 -2.741921 -0.824318 42 6 0 -2.599656 -4.032863 -2.719631 43 1 0 -2.687534 -4.801662 -1.944706 44 1 0 -3.577591 -3.874850 -3.185543 45 1 0 -1.853427 -4.315087 -3.465767 46 6 0 2.518214 0.698429 -0.472310 47 6 0 3.623588 -1.184544 0.449570 48 6 0 2.889671 -1.988478 -0.661104 49 6 0 1.412206 -1.567019 -0.694960 50 6 0 1.280646 -0.039201 -1.010002 51 1 0 3.317457 0.646559 -1.228361 52 1 0 2.949142 -3.055508 -0.398214 53 1 0 0.884776 -2.144013 -1.463577 54 1 0 1.207990 0.116013 -2.093576 55 1 0 3.603104 -1.728260 1.401298 56 8 0 2.969052 0.054292 0.730346 57 8 0 4.943284 -0.943411 0.026280 58 8 0 3.439146 -1.760488 -1.944994 59 1 0 4.328830 -2.155599 -1.941825 60 8 0 0.809857 -1.903468 0.549065 61 1 0 0.898660 -1.132882 1.133367 62 6 0 2.237794 2.168965 -0.208726 63 8 0 2.929833 2.642191 0.838480 64 8 0 1.466250 2.836944 -0.871022 65 6 0 2.676864 4.019699 1.189510 66 1 0 2.966656 4.679389 0.365205 67 1 0 1.615601 4.160750 1.416088 68 1 0 3.289778 4.202309 2.074688 69 6 0 7.267348 -1.538902 0.229351 70 6 0 7.395866 0.783899 -0.424041 71 6 0 6.662897 1.309617 0.837052 72 6 0 6.250057 0.164286 1.783269 73 6 0 5.991030 -1.126467 0.986650 74 1 0 7.874473 -2.173412 0.890834 75 1 0 5.759609 1.846441 0.509775 76 1 0 7.101293 -0.018388 2.455389 77 1 0 5.709660 -1.935048 1.674829 78 1 0 6.686514 0.592021 -1.240952 79 8 0 8.110509 -0.434934 -0.111562 80 8 0 8.333365 1.686511 -0.893867 81 1 0 8.891673 1.902823 -0.124523 82 8 0 7.517842 2.180427 1.573799 83 1 0 7.502435 3.043798 1.131733 84 8 0 5.166456 0.502736 2.615598 85 1 0 4.398652 0.715928 2.050758 86 6 0 6.958872 -2.358650 -1.041801 87 8 0 7.723357 -2.034822 -2.093434 88 8 0 6.115264 -3.228508 -1.094105 89 1 0 8.328467 -1.316813 -1.801420 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1306197 0.0230655 0.0211912 Leave Link 202 at Sat Mar 29 14:31:38 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 7769.3944365847 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 Sat Mar 29 14:31:38 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= 1.01D-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= 716 716 716 716 716 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 14:31:41 2014, MaxMem= 1048576000 cpu: 20.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 14:31:41 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= 0.021686 0.021848 -0.020947 Rot= 0.999998 0.001457 -0.000516 0.001198 Ang= 0.22 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= -2856.86772734446 Leave Link 401 at Sat Mar 29 14:31:47 2014, MaxMem= 1048576000 cpu: 45.2 (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= 660000000 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= -2856.80035698849 DIIS: error= 5.26D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.80035698849 IErMin= 1 ErrMin= 5.26D-03 ErrMax= 5.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-02 BMatP= 8.72D-02 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.26D-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=5.94D-04 MaxDP=4.69D-02 OVMax= 4.46D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.94D-04 CP: 9.98D-01 E= -2856.96397832431 Delta-E= -0.163621335825 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96397832431 IErMin= 2 ErrMin= 1.28D-03 ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-03 BMatP= 8.72D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: -0.403D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.398D-01 0.104D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=1.79D-02 DE=-1.64D-01 OVMax= 2.25D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.31D-04 CP: 9.98D-01 1.07D+00 E= -2856.96175595389 Delta-E= 0.002222370420 Rises=F Damp=F DIIS: error= 2.27D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96397832431 IErMin= 2 ErrMin= 1.28D-03 ErrMax= 2.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-03 BMatP= 2.50D-03 IDIUse=3 WtCom= 1.73D-01 WtEn= 8.27D-01 Coeff-Com: -0.510D-01 0.684D+00 0.367D+00 Coeff-En: 0.000D+00 0.650D+00 0.350D+00 Coeff: -0.885D-02 0.656D+00 0.353D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.58D-05 MaxDP=1.35D-02 DE= 2.22D-03 OVMax= 1.68D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.64D-05 CP: 9.98D-01 1.09D+00 4.11D-01 E= -2856.96687212870 Delta-E= -0.005116174809 Rises=F Damp=F DIIS: error= 4.01D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96687212870 IErMin= 4 ErrMin= 4.01D-04 ErrMax= 4.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-04 BMatP= 2.50D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.01D-03 Coeff-Com: -0.213D-01 0.233D+00 0.187D+00 0.602D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.212D-01 0.232D+00 0.186D+00 0.603D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=3.13D-03 DE=-5.12D-03 OVMax= 2.96D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.53D-05 CP: 9.98D-01 1.09D+00 4.64D-01 7.54D-01 E= -2856.96698814963 Delta-E= -0.000116020929 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96698814963 IErMin= 5 ErrMin= 1.95D-04 ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-05 BMatP= 1.89D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: -0.557D-02 0.431D-01 0.640D-01 0.399D+00 0.499D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.201D+00 0.799D+00 Coeff: -0.556D-02 0.431D-01 0.639D-01 0.399D+00 0.500D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.55D-06 MaxDP=1.16D-03 DE=-1.16D-04 OVMax= 1.23D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 4.12D-06 CP: 9.98D-01 1.09D+00 4.68D-01 8.51D-01 6.62D-01 E= -2856.96702680079 Delta-E= -0.000038651164 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96702680079 IErMin= 6 ErrMin= 2.63D-05 ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-06 BMatP= 5.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-03-0.448D-02 0.863D-02 0.108D+00 0.202D+00 0.686D+00 Coeff: -0.343D-03-0.448D-02 0.863D-02 0.108D+00 0.202D+00 0.686D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=1.61D-04 DE=-3.87D-05 OVMax= 2.97D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.96702273835 Delta-E= 0.000004062449 Rises=F Damp=F DIIS: error= 8.65D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96702273835 IErMin= 1 ErrMin= 8.65D-05 ErrMax= 8.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-06 BMatP= 7.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=1.61D-04 DE= 4.06D-06 OVMax= 4.14D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 E= -2856.96702840422 Delta-E= -0.000005665872 Rises=F Damp=F DIIS: error= 3.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96702840422 IErMin= 2 ErrMin= 3.49D-05 ErrMax= 3.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 7.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D+00 0.789D+00 Coeff: 0.211D+00 0.789D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.97D-06 MaxDP=4.15D-04 DE=-5.67D-06 OVMax= 6.18D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.97D-06 CP: 1.00D+00 1.00D+00 E= -2856.96702723427 Delta-E= 0.000001169947 Rises=F Damp=F DIIS: error= 5.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96702840422 IErMin= 2 ErrMin= 3.49D-05 ErrMax= 5.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-06 BMatP= 1.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.634D-03 0.588D+00 0.411D+00 Coeff: 0.634D-03 0.588D+00 0.411D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=2.86D-04 DE= 1.17D-06 OVMax= 4.30D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.02D-07 CP: 1.00D+00 1.01D+00 4.20D-01 E= -2856.96702953356 Delta-E= -0.000002299288 Rises=F Damp=F DIIS: error= 6.83D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96702953356 IErMin= 4 ErrMin= 6.83D-06 ErrMax= 6.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-08 BMatP= 1.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-02 0.340D+00 0.254D+00 0.411D+00 Coeff: -0.507D-02 0.340D+00 0.254D+00 0.411D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.87D-07 MaxDP=3.58D-05 DE=-2.30D-06 OVMax= 5.23D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 1.00D+00 1.01D+00 4.28D-01 4.88D-01 E= -2856.96702958315 Delta-E= -0.000000049587 Rises=F Damp=F DIIS: error= 9.07D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96702958315 IErMin= 5 ErrMin= 9.07D-07 ErrMax= 9.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 6.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-02 0.172D+00 0.129D+00 0.232D+00 0.470D+00 Coeff: -0.287D-02 0.172D+00 0.129D+00 0.232D+00 0.470D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.75D-08 MaxDP=6.44D-06 DE=-4.96D-08 OVMax= 1.49D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.94D-08 CP: 1.00D+00 1.01D+00 4.28D-01 4.96D-01 7.68D-01 E= -2856.96702958464 Delta-E= -0.000000001490 Rises=F Damp=F DIIS: error= 3.93D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96702958464 IErMin= 6 ErrMin= 3.93D-07 ErrMax= 3.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-10 BMatP= 1.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.565D-03 0.268D-01 0.209D-01 0.466D-01 0.268D+00 0.639D+00 Coeff: -0.565D-03 0.268D-01 0.209D-01 0.466D-01 0.268D+00 0.639D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=2.74D-06 DE=-1.49D-09 OVMax= 6.84D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.59D-08 CP: 1.00D+00 1.01D+00 4.28D-01 5.01D-01 8.45D-01 CP: 7.88D-01 E= -2856.96702958461 Delta-E= 0.000000000027 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96702958464 IErMin= 7 ErrMin= 1.23D-07 ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-11 BMatP= 1.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-04-0.397D-02-0.250D-02 0.148D-02 0.113D+00 0.407D+00 Coeff-Com: 0.485D+00 Coeff: -0.140D-04-0.397D-02-0.250D-02 0.148D-02 0.113D+00 0.407D+00 Coeff: 0.485D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.72D-09 MaxDP=8.59D-07 DE= 2.73D-11 OVMax= 1.91D-06 SCF Done: E(RB3LYP) = -2856.96702958 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0087 KE= 2.832439135773D+03 PE=-2.223150587968D+04 EE= 8.772705277734D+03 Leave Link 502 at Sat Mar 29 14:35:06 2014, MaxMem= 1048576000 cpu: 1585.0 (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 Sat Mar 29 14:35:06 2014, MaxMem= 1048576000 cpu: 4.5 (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 Sat Mar 29 14:35:06 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 Sat Mar 29 14:36:02 2014, MaxMem= 1048576000 cpu: 444.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.08403212D+00-4.95266228D-01-2.33005410D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002124599 -0.000992766 0.001166546 2 6 0.001744191 -0.000064899 -0.000412631 3 6 -0.000074312 -0.000572834 -0.001483366 4 6 -0.001349658 0.000905537 -0.002305180 5 6 0.000020754 0.000791414 0.000238325 6 1 -0.001516987 0.000607928 0.001984815 7 1 0.001622274 -0.000544180 0.001445483 8 1 0.000979781 0.000403155 -0.000125527 9 1 0.001351539 0.002768250 -0.000379737 10 8 -0.002070447 -0.000297623 -0.000668897 11 8 -0.000704432 -0.002622055 -0.000552883 12 8 0.000236131 0.000158895 -0.000845152 13 1 -0.000005587 0.000062228 -0.000007227 14 8 0.000256581 -0.000748106 -0.000556964 15 1 0.000027401 -0.000197741 0.000394195 16 6 -0.003088932 0.002356551 0.000775232 17 8 -0.000525437 0.002203962 -0.000172370 18 8 0.004386839 -0.002762411 -0.000462483 19 6 0.002858355 -0.001481359 0.000566445 20 1 0.000126379 0.001174785 0.000419282 21 1 -0.002783894 -0.001006312 0.003695304 22 1 -0.000721262 -0.000367658 -0.001653227 23 6 0.002095782 0.000363838 -0.000034532 24 6 -0.001300859 0.000998888 0.000051376 25 6 -0.000732923 0.001310775 -0.000325009 26 6 0.000370181 -0.000448897 -0.000092874 27 6 -0.000506450 -0.000136930 0.001860575 28 1 -0.001546944 0.000313688 -0.001483987 29 1 0.000648963 -0.000803373 0.001761984 30 1 -0.001278721 0.000326477 -0.002056485 31 1 0.000541464 0.000588676 -0.001580832 32 1 -0.001021709 -0.001920467 0.001887644 33 8 0.000874917 -0.000894437 0.000084553 34 8 -0.001888621 -0.003515987 -0.001488282 35 8 -0.003429860 0.000936722 0.000669897 36 1 0.000256252 0.000514028 0.001357604 37 8 0.000829593 0.001026711 0.000293838 38 1 -0.000219338 -0.000141239 -0.000333078 39 6 -0.000796496 -0.004758043 -0.000178412 40 8 -0.000688742 0.001879799 0.000696103 41 8 0.002350072 0.001825082 -0.000425885 42 6 0.000175090 -0.000248365 -0.000388715 43 1 -0.000036875 0.000782814 -0.001232888 44 1 0.001243532 -0.000568600 0.000529374 45 1 -0.001544070 -0.000084115 0.001015497 46 6 0.005686721 -0.000754459 -0.002192094 47 6 -0.000802545 -0.000434876 -0.000143854 48 6 0.000110683 -0.001838446 -0.001849481 49 6 -0.000410224 0.000252923 -0.002010946 50 6 -0.000952625 -0.001051070 -0.001010034 51 1 -0.001493609 -0.000238413 0.001225075 52 1 -0.000736353 0.002000793 0.000199257 53 1 0.001056677 0.001607136 0.001430325 54 1 0.000304421 -0.001109944 0.001943946 55 1 0.001066405 0.001838124 -0.001912094 56 8 0.000827298 0.001361937 -0.000222532 57 8 0.000559123 0.000104806 0.003189652 58 8 -0.001136316 0.000410115 -0.000103698 59 1 0.000455982 -0.000259847 0.000105187 60 8 -0.000903885 -0.000533036 0.001578339 61 1 -0.000118751 -0.000084556 -0.000187208 62 6 -0.004841959 0.003100943 0.007836711 63 8 -0.000398212 -0.001399997 -0.003836941 64 8 0.010208867 0.000272050 -0.004083115 65 6 -0.000344723 0.001398714 0.000799759 66 1 -0.000338529 -0.000582442 0.001283553 67 1 0.001167280 -0.000642792 -0.000456492 68 1 -0.000959021 0.000232230 -0.001608521 69 6 0.002097364 -0.001675713 -0.000451481 70 6 0.000887621 0.000851718 -0.002560827 71 6 -0.001320126 -0.000149597 0.000341202 72 6 0.000909883 -0.000455425 0.000794126 73 6 -0.000547090 -0.001680998 0.000690959 74 1 -0.001260419 0.001028567 -0.001336344 75 1 0.001375060 -0.001027705 0.000576352 76 1 -0.001488505 0.000462202 -0.001874200 77 1 0.000399328 0.001995135 -0.000815054 78 1 0.001472554 0.000322488 0.001484613 79 8 -0.000644183 0.000060774 0.001615638 80 8 -0.001448387 -0.000794167 -0.001335777 81 1 0.000098903 0.000497095 0.001046958 82 8 0.001502874 0.000156405 -0.000982065 83 1 -0.000940475 0.000650125 0.001132605 84 8 -0.001224309 0.000143781 0.000288691 85 1 -0.000567044 0.000154515 -0.000041706 86 6 -0.001267989 -0.003029848 -0.002270612 87 8 -0.000295297 -0.000250180 0.000810562 88 8 0.002055029 0.002189715 0.000516879 89 1 -0.000840414 -0.000220590 0.000747235 ------------------------------------------------------------------- Cartesian Forces: Max 0.010208867 RMS 0.001615249 Leave Link 716 at Sat Mar 29 14:36:02 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 0.010414955 RMS 0.001886162 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 = .18862D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.84D-04 DEPred=-3.10D-03 R= 1.24D-01 Trust test= 1.24D-01 RLast= 6.22D-01 DXMaxT set to 7.14D-01 ITU= 0 1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.00338 0.00393 0.00484 0.00486 Eigenvalues --- 0.00506 0.00533 0.00577 0.00630 0.00656 Eigenvalues --- 0.00953 0.00997 0.01058 0.01092 0.01128 Eigenvalues --- 0.01199 0.01272 0.01279 0.01315 0.01335 Eigenvalues --- 0.01345 0.01364 0.01403 0.01425 0.01441 Eigenvalues --- 0.01465 0.01496 0.01506 0.01524 0.01526 Eigenvalues --- 0.01532 0.01569 0.01575 0.01603 0.01665 Eigenvalues --- 0.01697 0.01838 0.02012 0.02176 0.02211 Eigenvalues --- 0.02253 0.02289 0.02637 0.02719 0.02940 Eigenvalues --- 0.03102 0.03226 0.03496 0.03613 0.03979 Eigenvalues --- 0.04347 0.04387 0.04476 0.04492 0.04549 Eigenvalues --- 0.04626 0.04669 0.04826 0.04837 0.04880 Eigenvalues --- 0.04901 0.04952 0.04996 0.05026 0.05064 Eigenvalues --- 0.05218 0.05223 0.05340 0.05467 0.05538 Eigenvalues --- 0.05613 0.05781 0.05894 0.05941 0.06132 Eigenvalues --- 0.06329 0.06337 0.06532 0.06636 0.06705 Eigenvalues --- 0.06718 0.06838 0.06921 0.06947 0.07006 Eigenvalues --- 0.07036 0.07123 0.07147 0.07201 0.07503 Eigenvalues --- 0.07703 0.08195 0.08448 0.08747 0.09216 Eigenvalues --- 0.09338 0.09591 0.09708 0.10049 0.10247 Eigenvalues --- 0.10267 0.10436 0.10723 0.10743 0.10783 Eigenvalues --- 0.11203 0.11244 0.11469 0.11791 0.12337 Eigenvalues --- 0.13012 0.14541 0.14606 0.15117 0.15804 Eigenvalues --- 0.15881 0.15975 0.15998 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 --- 0.16003 0.16015 0.16048 0.16198 0.16332 Eigenvalues --- 0.16661 0.16738 0.16929 0.17103 0.17662 Eigenvalues --- 0.17951 0.18731 0.18981 0.19242 0.19472 Eigenvalues --- 0.19511 0.19642 0.19828 0.20174 0.20394 Eigenvalues --- 0.20896 0.21325 0.22893 0.23408 0.23851 Eigenvalues --- 0.24237 0.24969 0.24991 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25063 Eigenvalues --- 0.25408 0.25646 0.25792 0.26137 0.26488 Eigenvalues --- 0.26615 0.27209 0.27427 0.27478 0.27611 Eigenvalues --- 0.27644 0.27877 0.27971 0.28036 0.28380 Eigenvalues --- 0.28843 0.30049 0.30490 0.30511 0.30606 Eigenvalues --- 0.30689 0.30706 0.30758 0.30764 0.30808 Eigenvalues --- 0.30863 0.30930 0.30967 0.31025 0.31038 Eigenvalues --- 0.31083 0.31131 0.31153 0.31168 0.31219 Eigenvalues --- 0.31464 0.31505 0.31590 0.31712 0.31776 Eigenvalues --- 0.31859 0.31909 0.31929 0.31939 0.31946 Eigenvalues --- 0.32381 0.32797 0.33518 0.34248 0.36813 Eigenvalues --- 0.37760 0.38205 0.39181 0.39940 0.40560 Eigenvalues --- 0.40678 0.40801 0.40807 0.40993 0.41502 Eigenvalues --- 0.42004 0.42021 0.42280 0.42564 0.42831 Eigenvalues --- 0.43122 0.43413 0.43651 0.43799 0.43977 Eigenvalues --- 0.44243 0.44465 0.44678 0.45960 0.46623 Eigenvalues --- 0.47475 0.51651 0.52585 0.52655 0.52984 Eigenvalues --- 0.53179 0.53265 0.53359 0.53602 0.53702 Eigenvalues --- 0.53752 0.53812 0.54031 0.54132 0.54296 Eigenvalues --- 0.54390 0.78461 0.88646 0.89658 0.89862 Eigenvalues --- 0.90174 RFO step: Lambda=-4.25394360D-03 EMin= 3.24015082D-03 Quartic linear search produced a step of -0.43318. Iteration 1 RMS(Cart)= 0.09781357 RMS(Int)= 0.00177863 Iteration 2 RMS(Cart)= 0.00308357 RMS(Int)= 0.00005430 Iteration 3 RMS(Cart)= 0.00000667 RMS(Int)= 0.00005419 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005419 ITry= 1 IFail=0 DXMaxC= 4.63D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53985 -0.00030 0.00012 -0.00065 -0.00061 2.53925 R2 2.59063 0.00236 0.00084 -0.00069 0.00009 2.59072 R3 2.85080 0.00272 0.00302 -0.00184 0.00118 2.85198 R4 2.88621 0.00089 -0.00006 0.00239 0.00239 2.88859 R5 2.07698 -0.00282 -0.00114 -0.00731 -0.00844 2.06854 R6 2.76155 0.00363 -0.00252 0.00885 0.00635 2.76790 R7 2.61573 0.00015 0.00317 -0.00948 -0.00631 2.60942 R8 2.91228 -0.00132 -0.00151 -0.00094 -0.00239 2.90989 R9 2.07128 -0.00242 -0.00033 -0.00772 -0.00806 2.06322 R10 2.67189 0.00045 0.00113 -0.00093 0.00020 2.67209 R11 2.84479 0.00018 -0.00185 0.00489 0.00302 2.84780 R12 2.08583 -0.00220 -0.00078 -0.00631 -0.00708 2.07875 R13 2.70492 0.00097 0.00098 0.00076 0.00174 2.70667 R14 2.05294 -0.00100 -0.00033 -0.00306 -0.00339 2.04955 R15 2.72235 0.00021 -0.00039 0.00162 0.00123 2.72358 R16 1.83509 0.00003 -0.00002 0.00038 0.00036 1.83544 R17 1.83295 0.00018 0.00002 0.00050 0.00052 1.83347 R18 2.54114 0.00168 0.00228 -0.00721 -0.00493 2.53622 R19 2.29575 -0.00510 -0.00060 -0.00540 -0.00599 2.28975 R20 2.72061 0.00050 -0.00111 0.00196 0.00085 2.72146 R21 2.07376 -0.00125 -0.00101 -0.00258 -0.00359 2.07017 R22 2.06960 -0.00438 -0.00242 -0.00575 -0.00816 2.06143 R23 2.06801 -0.00178 -0.00024 -0.00614 -0.00638 2.06164 R24 2.88861 0.00084 0.00116 0.00107 0.00222 2.89083 R25 2.08771 -0.00214 -0.00076 -0.00658 -0.00734 2.08036 R26 2.70246 -0.00147 -0.00016 -0.00069 -0.00086 2.70161 R27 2.87585 0.00067 0.00121 0.00167 0.00288 2.87873 R28 2.91295 0.00517 0.00185 0.00207 0.00393 2.91688 R29 2.07975 -0.00277 -0.00121 -0.00638 -0.00759 2.07216 R30 2.66709 0.00019 0.00034 -0.00024 0.00011 2.66720 R31 2.66786 0.00216 0.00169 -0.00179 -0.00011 2.66776 R32 2.90732 -0.00029 -0.00010 -0.00075 -0.00084 2.90647 R33 2.08778 -0.00187 -0.00085 -0.00503 -0.00588 2.08190 R34 2.66719 0.00022 0.00114 0.00047 0.00161 2.66880 R35 2.91219 0.00030 -0.00025 -0.00160 -0.00185 2.91034 R36 2.07581 -0.00237 -0.00076 -0.00657 -0.00733 2.06849 R37 2.67249 0.00011 -0.00029 0.00134 0.00105 2.67354 R38 2.07321 -0.00171 -0.00062 -0.00500 -0.00562 2.06759 R39 2.68731 0.00524 -0.00004 0.00367 0.00362 2.69093 R40 1.83718 -0.00054 0.00001 -0.00004 -0.00003 1.83715 R41 1.83866 0.00036 -0.00023 0.00119 0.00096 1.83962 R42 2.53443 -0.00163 0.00020 -0.00435 -0.00415 2.53028 R43 2.29808 -0.00289 -0.00042 -0.00373 -0.00416 2.29393 R44 2.72145 0.00018 -0.00035 0.00193 0.00158 2.72303 R45 2.06947 -0.00143 -0.00030 -0.00436 -0.00465 2.06482 R46 2.06871 -0.00141 -0.00021 -0.00454 -0.00475 2.06396 R47 2.06424 -0.00172 -0.00033 -0.00538 -0.00572 2.05853 R48 2.90599 0.00903 0.00087 0.00693 0.00784 2.91384 R49 2.08135 -0.00191 -0.00030 -0.00694 -0.00724 2.07412 R50 2.71526 -0.00072 -0.00062 -0.00023 -0.00087 2.71440 R51 2.87250 0.00146 0.00341 -0.00148 0.00193 2.87443 R52 2.93884 -0.00069 -0.00054 0.00115 0.00058 2.93942 R53 2.07167 -0.00259 -0.00066 -0.00738 -0.00805 2.06362 R54 2.70037 -0.00085 -0.00215 0.00515 0.00297 2.70334 R55 2.65835 -0.00104 0.00218 -0.00716 -0.00499 2.65336 R56 2.90408 -0.00152 0.00006 -0.00304 -0.00298 2.90110 R57 2.07973 -0.00193 -0.00087 -0.00525 -0.00612 2.07361 R58 2.67400 -0.00023 0.00023 0.00039 0.00062 2.67462 R59 2.95837 -0.00188 0.00145 -0.00283 -0.00134 2.95703 R60 2.07171 -0.00236 -0.00074 -0.00717 -0.00791 2.06380 R61 2.68821 0.00179 -0.00070 0.00520 0.00450 2.69271 R62 2.07311 -0.00210 -0.00052 -0.00650 -0.00702 2.06609 R63 2.70804 -0.00175 -0.00019 -0.00121 -0.00140 2.70664 R64 1.83961 0.00052 -0.00070 0.00211 0.00141 1.84102 R65 1.83517 -0.00019 0.00010 -0.00008 0.00003 1.83520 R66 2.53498 -0.00376 0.00187 -0.00819 -0.00632 2.52867 R67 2.29904 -0.00410 -0.00125 -0.00248 -0.00373 2.29531 R68 2.72851 0.00048 -0.00052 0.00207 0.00155 2.73006 R69 2.06893 -0.00142 -0.00027 -0.00436 -0.00464 2.06429 R70 2.06795 -0.00131 -0.00030 -0.00430 -0.00460 2.06334 R71 2.06366 -0.00180 -0.00029 -0.00563 -0.00592 2.05773 R72 2.91079 0.00115 -0.00032 0.00127 0.00095 2.91174 R73 2.07764 -0.00210 -0.00058 -0.00701 -0.00758 2.07005 R74 2.70296 0.00089 0.00051 0.00206 0.00258 2.70554 R75 2.91715 0.00093 -0.00105 0.00862 0.00757 2.92472 R76 2.92998 0.00085 0.00130 0.00002 0.00132 2.93130 R77 2.07641 -0.00211 -0.00091 -0.00545 -0.00636 2.07005 R78 2.73450 0.00087 -0.00184 0.00488 0.00305 2.73755 R79 2.61463 -0.00101 0.00198 -0.00620 -0.00422 2.61040 R80 2.91382 -0.00058 -0.00061 -0.00021 -0.00083 2.91300 R81 2.07975 -0.00180 -0.00077 -0.00568 -0.00645 2.07329 R82 2.69380 0.00091 -0.00071 0.00366 0.00295 2.69675 R83 2.90781 -0.00092 -0.00108 0.00269 0.00160 2.90941 R84 2.07846 -0.00237 -0.00082 -0.00659 -0.00741 2.07104 R85 2.66009 0.00160 0.00142 0.00062 0.00204 2.66213 R86 2.07574 -0.00208 -0.00088 -0.00553 -0.00641 2.06934 R87 1.84225 0.00100 0.00016 0.00154 0.00171 1.84396 R88 1.83320 0.00007 0.00006 0.00038 0.00044 1.83364 R89 1.84577 0.00050 -0.00046 0.00223 0.00177 1.84754 R90 2.53198 -0.00198 0.00075 -0.00591 -0.00516 2.52681 R91 2.29200 -0.00302 -0.00079 -0.00377 -0.00456 2.28744 R92 1.85825 -0.00045 -0.00003 -0.00009 -0.00013 1.85813 A1 2.15346 -0.00224 -0.00162 0.00074 -0.00090 2.15256 A2 2.09973 -0.00490 -0.00777 0.00908 0.00128 2.10101 A3 2.02927 0.00710 0.00942 -0.01033 -0.00095 2.02832 A4 1.92617 0.00129 0.00105 0.00065 0.00177 1.92794 A5 1.88939 -0.00041 0.00816 -0.01226 -0.00396 1.88543 A6 1.92655 -0.00276 -0.00761 0.01277 0.00514 1.93169 A7 1.88589 -0.00127 0.00036 -0.00596 -0.00560 1.88030 A8 1.97586 -0.00059 -0.00566 0.00063 -0.00496 1.97090 A9 1.85633 0.00387 0.00455 0.00303 0.00745 1.86378 A10 1.88162 0.00039 0.00705 -0.00908 -0.00183 1.87979 A11 1.90345 0.00005 -0.00430 0.00587 0.00148 1.90493 A12 1.95492 0.00000 0.00037 0.00230 0.00265 1.95757 A13 1.91022 -0.00069 -0.00677 0.00542 -0.00145 1.90877 A14 1.94620 0.00022 0.00076 0.00038 0.00113 1.94733 A15 1.86699 0.00000 0.00233 -0.00439 -0.00201 1.86498 A16 1.92521 0.00033 0.00416 -0.00782 -0.00352 1.92169 A17 1.87495 -0.00033 -0.00425 0.00507 0.00077 1.87573 A18 1.86186 -0.00023 0.00019 -0.00230 -0.00214 1.85971 A19 1.90944 0.00012 -0.00100 0.00241 0.00135 1.91079 A20 1.96380 -0.00013 -0.00065 0.00301 0.00233 1.96613 A21 1.92616 0.00022 0.00145 -0.00044 0.00103 1.92719 A22 2.13118 0.00199 0.00317 -0.00287 0.00034 2.13152 A23 2.05630 -0.00126 -0.00042 -0.00329 -0.00373 2.05257 A24 2.09523 -0.00073 -0.00273 0.00624 0.00349 2.09872 A25 2.00151 0.00061 0.00306 -0.00215 0.00103 2.00254 A26 2.05355 0.00374 0.00246 0.00145 0.00391 2.05746 A27 1.87959 0.00010 -0.00010 -0.00140 -0.00150 1.87809 A28 1.88629 0.00022 -0.00083 0.00178 0.00095 1.88724 A29 2.10115 0.01041 0.01507 -0.02141 -0.00648 2.09467 A30 2.09897 -0.00555 -0.00716 0.00748 0.00017 2.09914 A31 2.08307 -0.00486 -0.00838 0.01380 0.00528 2.08835 A32 2.17773 0.00759 0.01214 -0.02024 -0.00811 2.16962 A33 1.93488 0.00050 0.00237 -0.00299 -0.00062 1.93426 A34 1.95522 -0.00007 -0.00103 0.00035 -0.00068 1.95454 A35 1.82242 -0.00063 -0.00107 0.00018 -0.00089 1.82153 A36 1.92113 0.00089 0.00059 0.00202 0.00261 1.92374 A37 1.90473 -0.00023 0.00026 -0.00042 -0.00017 1.90457 A38 1.92283 -0.00055 -0.00120 0.00074 -0.00046 1.92237 A39 1.89589 0.00058 0.00016 -0.00123 -0.00107 1.89482 A40 1.93740 -0.00015 -0.00112 0.00068 -0.00041 1.93699 A41 1.96767 0.00019 0.00446 -0.00073 0.00370 1.97137 A42 1.90560 -0.00021 -0.00124 0.00040 -0.00086 1.90475 A43 1.85500 -0.00054 -0.00050 -0.00444 -0.00491 1.85009 A44 1.89976 0.00010 -0.00187 0.00510 0.00320 1.90296 A45 1.92334 0.00172 0.00039 0.00387 0.00422 1.92756 A46 1.95536 -0.00092 0.00355 -0.00642 -0.00282 1.95254 A47 1.88037 0.00436 0.00113 0.00703 0.00814 1.88850 A48 1.83196 -0.00089 -0.00377 -0.00336 -0.00715 1.82481 A49 1.91442 -0.00144 0.00019 -0.00721 -0.00701 1.90741 A50 1.95844 -0.00299 -0.00160 0.00568 0.00405 1.96249 A51 1.93581 -0.00113 0.00213 -0.00437 -0.00216 1.93365 A52 1.84819 -0.00018 0.00071 -0.00179 -0.00112 1.84707 A53 1.94975 0.00427 0.00171 0.00818 0.00985 1.95959 A54 1.88932 0.00010 -0.00084 -0.00425 -0.00512 1.88420 A55 1.89627 -0.00253 -0.00286 0.00144 -0.00145 1.89482 A56 1.94372 -0.00057 -0.00080 0.00027 -0.00051 1.94321 A57 1.91958 0.00113 0.00079 0.00262 0.00345 1.92303 A58 1.88756 -0.00059 -0.00168 -0.00073 -0.00240 1.88516 A59 1.96309 -0.00080 -0.00012 -0.00078 -0.00093 1.96216 A60 1.91006 -0.00003 0.00038 -0.00386 -0.00349 1.90658 A61 1.93423 -0.00013 0.00045 0.00059 0.00102 1.93525 A62 1.84692 0.00038 0.00010 0.00191 0.00202 1.84894 A63 1.91524 0.00033 0.00417 -0.00077 0.00342 1.91865 A64 1.87424 -0.00081 -0.00349 0.00135 -0.00217 1.87208 A65 1.92265 -0.00013 0.00017 -0.00071 -0.00052 1.92213 A66 1.91579 0.00019 -0.00372 0.00370 0.00001 1.91580 A67 1.92131 -0.00030 0.00167 -0.00201 -0.00035 1.92096 A68 1.91406 0.00071 0.00103 -0.00145 -0.00043 1.91363 A69 1.97215 0.00091 0.00120 0.00066 0.00193 1.97408 A70 2.02067 0.00555 -0.00006 0.00505 0.00499 2.02566 A71 1.88767 0.00241 0.00042 0.00627 0.00668 1.89435 A72 1.86541 -0.00038 -0.00282 0.00232 -0.00050 1.86491 A73 1.95474 -0.00016 -0.00174 0.00166 -0.00005 1.95469 A74 2.16336 -0.00085 0.00241 -0.00702 -0.00459 2.15877 A75 2.16226 0.00106 -0.00011 0.00432 0.00423 2.16649 A76 2.01611 -0.00082 -0.00012 -0.00306 -0.00318 2.01294 A77 1.92520 0.00028 0.00056 0.00048 0.00103 1.92624 A78 1.92497 0.00030 0.00031 0.00048 0.00079 1.92576 A79 1.83365 0.00089 0.00138 0.00308 0.00446 1.83810 A80 1.90796 -0.00046 -0.00070 -0.00151 -0.00222 1.90574 A81 1.93562 -0.00046 -0.00068 -0.00119 -0.00188 1.93374 A82 1.93569 -0.00050 -0.00078 -0.00116 -0.00194 1.93375 A83 1.89799 -0.00010 0.00000 -0.00159 -0.00163 1.89635 A84 1.90725 -0.00222 -0.00205 -0.00104 -0.00299 1.90426 A85 1.95650 0.00768 0.01372 -0.01106 0.00257 1.95907 A86 1.90261 0.00106 -0.00340 -0.00094 -0.00433 1.89828 A87 1.87388 -0.00467 -0.00536 -0.00237 -0.00762 1.86625 A88 1.92456 -0.00186 -0.00345 0.01694 0.01348 1.93804 A89 1.93351 0.00033 0.00102 0.00087 0.00183 1.93533 A90 1.95231 0.00065 -0.00097 0.00268 0.00174 1.95405 A91 1.89276 0.00174 0.00377 -0.01025 -0.00645 1.88631 A92 1.82434 0.00001 -0.00051 0.00394 0.00342 1.82776 A93 1.94311 -0.00139 -0.00543 0.00074 -0.00470 1.93840 A94 1.91795 -0.00147 0.00181 0.00272 0.00453 1.92248 A95 1.90463 0.00030 0.00297 -0.00701 -0.00407 1.90057 A96 1.88084 0.00013 -0.00071 -0.00170 -0.00245 1.87839 A97 1.96217 -0.00011 0.00171 -0.00229 -0.00053 1.96163 A98 1.89981 -0.00081 -0.00401 0.00290 -0.00113 1.89868 A99 1.88510 0.00008 -0.00252 0.00826 0.00575 1.89085 A100 1.93047 0.00038 0.00240 -0.00017 0.00224 1.93271 A101 1.93144 0.00145 0.00390 -0.00515 -0.00112 1.93032 A102 1.91096 -0.00112 -0.00502 0.00820 0.00316 1.91411 A103 1.89965 0.00048 0.00222 -0.00447 -0.00231 1.89735 A104 1.90935 -0.00031 -0.00109 -0.00017 -0.00133 1.90802 A105 1.95112 -0.00082 0.00035 0.00098 0.00134 1.95247 A106 1.85973 0.00024 -0.00072 0.00108 0.00039 1.86011 A107 1.87968 0.00942 0.00969 0.00372 0.01339 1.89307 A108 1.92117 -0.00895 -0.00596 -0.00190 -0.00795 1.91322 A109 1.92696 0.00134 0.00209 -0.00035 0.00186 1.92882 A110 1.90724 -0.00051 -0.00366 0.00050 -0.00296 1.90427 A111 1.90794 -0.00145 0.00178 -0.00450 -0.00276 1.90518 A112 1.92028 0.00034 -0.00383 0.00251 -0.00138 1.91890 A113 1.94755 0.00101 -0.00202 -0.00304 -0.00503 1.94252 A114 2.05144 -0.00155 -0.00030 0.00522 0.00492 2.05636 A115 1.86141 -0.00020 -0.00064 0.00209 0.00145 1.86286 A116 1.87525 -0.00007 -0.00049 0.00009 -0.00040 1.87486 A117 1.96219 0.00132 -0.00585 0.01298 0.00707 1.96926 A118 2.15767 -0.00073 0.00770 -0.02219 -0.01452 2.14315 A119 2.16331 -0.00056 -0.00317 0.00934 0.00609 2.16940 A120 2.02191 -0.00201 -0.00001 -0.00520 -0.00521 2.01669 A121 1.92350 0.00049 0.00030 0.00157 0.00187 1.92538 A122 1.92114 -0.00098 0.00035 -0.00335 -0.00300 1.91814 A123 1.83202 0.00081 0.00094 0.00258 0.00352 1.83554 A124 1.91232 0.00004 -0.00067 0.00001 -0.00066 1.91166 A125 1.94010 -0.00048 -0.00057 -0.00060 -0.00117 1.93893 A126 1.93363 0.00013 -0.00028 -0.00017 -0.00044 1.93318 A127 1.89262 -0.00005 -0.00056 -0.00344 -0.00402 1.88859 A128 1.98119 -0.00125 0.00015 -0.00434 -0.00420 1.97699 A129 1.96217 0.00083 -0.00179 0.00347 0.00167 1.96384 A130 1.83725 0.00024 0.00018 -0.00041 -0.00024 1.83701 A131 1.87477 -0.00060 0.00211 -0.00660 -0.00448 1.87029 A132 1.90858 0.00080 0.00017 0.01056 0.01071 1.91929 A133 1.93770 0.00037 0.00048 0.00056 0.00104 1.93874 A134 1.92136 -0.00049 0.00240 -0.00698 -0.00457 1.91678 A135 1.95553 -0.00019 -0.00124 0.00215 0.00090 1.95643 A136 1.90952 -0.00036 0.00008 -0.00220 -0.00213 1.90740 A137 1.87433 -0.00035 -0.00235 0.00233 -0.00001 1.87431 A138 1.86312 0.00105 0.00053 0.00441 0.00494 1.86806 A139 1.95394 0.00018 0.00155 -0.00182 -0.00027 1.95367 A140 1.88759 0.00013 -0.00210 0.00545 0.00335 1.89094 A141 1.92195 0.00011 0.00065 0.00013 0.00078 1.92273 A142 1.90186 -0.00039 -0.00067 -0.00341 -0.00407 1.89779 A143 1.87253 -0.00003 -0.00047 0.00155 0.00108 1.87361 A144 1.92620 0.00000 0.00108 -0.00208 -0.00101 1.92519 A145 1.92885 0.00041 -0.00133 0.00330 0.00196 1.93081 A146 1.86623 -0.00043 -0.00034 -0.00509 -0.00544 1.86079 A147 1.97182 0.00009 0.00186 -0.00228 -0.00044 1.97138 A148 1.88318 -0.00004 0.00343 -0.00894 -0.00552 1.87766 A149 1.95866 -0.00048 -0.00386 0.01181 0.00793 1.96660 A150 1.84874 0.00045 0.00066 -0.00036 0.00031 1.84904 A151 1.88656 0.00104 0.00264 -0.01065 -0.00803 1.87853 A152 1.94215 -0.00181 -0.00447 0.01179 0.00733 1.94948 A153 1.90351 0.00035 0.00067 -0.00077 -0.00010 1.90341 A154 1.91734 0.00087 0.00085 0.00236 0.00323 1.92058 A155 1.89987 -0.00002 0.00139 -0.00308 -0.00170 1.89818 A156 1.91373 -0.00039 -0.00095 -0.00008 -0.00103 1.91271 A157 1.99374 0.00066 0.00360 -0.00508 -0.00146 1.99228 A158 1.83881 -0.00044 0.00164 -0.00545 -0.00382 1.83500 A159 1.87406 0.00077 -0.00113 0.00516 0.00403 1.87808 A160 1.89196 0.00057 -0.00048 0.00586 0.00539 1.89734 A161 1.98663 -0.00100 0.00059 -0.00474 -0.00416 1.98247 A162 2.15958 0.00006 -0.00194 0.00038 -0.00158 2.15801 A163 2.13690 0.00094 0.00135 0.00446 0.00580 2.14270 A164 1.86973 -0.00191 -0.00038 -0.01392 -0.01430 1.85543 D1 -0.01335 0.00091 -0.00410 0.02112 0.01699 0.00364 D2 -3.12172 0.00064 -0.00472 0.01820 0.01346 -3.10826 D3 3.08586 -0.00014 -0.00316 0.00570 0.00253 3.08838 D4 -0.02251 -0.00040 -0.00377 0.00278 -0.00100 -0.02351 D5 -0.34179 -0.00069 0.00268 -0.00803 -0.00537 -0.34716 D6 2.84060 0.00058 0.00213 0.00639 0.00849 2.84910 D7 2.64898 -0.00203 0.00322 -0.01157 -0.00838 2.64060 D8 -0.49470 0.00028 0.02619 -0.08151 -0.05530 -0.55001 D9 -0.53208 -0.00320 0.00388 -0.02571 -0.02185 -0.55393 D10 2.60743 -0.00089 0.02685 -0.09565 -0.06878 2.53865 D11 0.91888 -0.00005 0.02764 -0.04197 -0.01433 0.90455 D12 -1.15367 0.00053 0.03415 -0.04653 -0.01238 -1.16605 D13 3.06633 0.00050 0.03380 -0.04628 -0.01246 3.05387 D14 -1.14176 0.00100 0.02162 -0.02781 -0.00622 -1.14798 D15 3.06887 0.00158 0.02814 -0.03237 -0.00427 3.06460 D16 1.00568 0.00155 0.02779 -0.03212 -0.00435 1.00133 D17 3.11619 -0.00189 0.01574 -0.03140 -0.01570 3.10049 D18 1.04363 -0.00131 0.02225 -0.03596 -0.01375 1.02988 D19 -1.01955 -0.00134 0.02190 -0.03571 -0.01383 -1.03339 D20 0.91888 -0.00031 -0.01105 0.01015 -0.00081 0.91807 D21 -1.16729 -0.00090 -0.01719 0.01962 0.00241 -1.16488 D22 2.98926 -0.00168 -0.01325 0.02042 0.00717 2.99643 D23 -2.84805 0.00004 0.00170 -0.00141 0.00043 -2.84762 D24 -0.67902 -0.00084 -0.00668 0.00977 0.00303 -0.67599 D25 1.38935 -0.00024 -0.00654 0.00477 -0.00185 1.38750 D26 0.78803 -0.00010 -0.02263 0.04003 0.01740 0.80543 D27 2.86795 0.00003 -0.02407 0.04155 0.01750 2.88545 D28 -1.34979 0.00000 -0.02444 0.04242 0.01798 -1.33182 D29 2.85625 -0.00020 -0.02756 0.04485 0.01732 2.87357 D30 -1.34701 -0.00007 -0.02899 0.04637 0.01742 -1.32959 D31 0.71843 -0.00010 -0.02936 0.04725 0.01790 0.73633 D32 -1.36473 -0.00051 -0.02851 0.04310 0.01460 -1.35013 D33 0.71519 -0.00037 -0.02994 0.04463 0.01470 0.72989 D34 2.78063 -0.00041 -0.03031 0.04550 0.01517 2.79581 D35 -0.82439 -0.00020 0.00105 -0.00551 -0.00455 -0.82894 D36 1.28610 0.00045 0.01097 -0.01531 -0.00424 1.28186 D37 -2.90911 -0.00026 0.00461 -0.01124 -0.00662 -2.91573 D38 -0.23701 -0.00033 0.01422 -0.03620 -0.02200 -0.25901 D39 2.87063 -0.00006 0.01489 -0.03339 -0.01852 2.85211 D40 -2.29585 -0.00020 0.01756 -0.03921 -0.02167 -2.31752 D41 0.81180 0.00007 0.01823 -0.03640 -0.01818 0.79361 D42 1.83974 -0.00047 0.01687 -0.04246 -0.02558 1.81416 D43 -1.33580 -0.00021 0.01754 -0.03965 -0.02210 -1.35790 D44 2.97586 -0.00002 0.01858 -0.04055 -0.02190 2.95396 D45 0.86246 -0.00021 0.01369 -0.03115 -0.01752 0.84494 D46 -1.27574 -0.00043 0.01439 -0.03606 -0.02166 -1.29741 D47 2.03181 -0.00081 -0.01079 0.03683 0.02601 2.05782 D48 -2.16984 -0.00087 -0.01499 0.04163 0.02666 -2.14318 D49 -0.08621 -0.00057 -0.01573 0.04028 0.02456 -0.06165 D50 -0.19101 -0.00041 0.03696 -0.09309 -0.05617 -0.24718 D51 2.95265 -0.00269 0.01422 -0.02378 -0.00953 2.94313 D52 -0.86564 0.00083 -0.01679 0.07005 0.05326 -0.81238 D53 1.28796 0.00230 -0.01503 0.07073 0.05570 1.34366 D54 -2.91458 0.00122 -0.01764 0.07191 0.05426 -2.86032 D55 -3.13782 0.00000 -0.01582 0.01821 0.00242 -3.13540 D56 1.08952 0.00068 -0.01181 0.01483 0.00302 1.09254 D57 -1.01899 -0.00014 -0.01178 0.01554 0.00377 -1.01522 D58 1.04999 -0.00003 -0.01370 0.01809 0.00441 1.05440 D59 -1.00585 0.00065 -0.00970 0.01471 0.00501 -1.00085 D60 -3.11436 -0.00017 -0.00966 0.01542 0.00575 -3.10861 D61 -1.08667 -0.00018 -0.01364 0.01148 -0.00215 -1.08882 D62 3.14067 0.00049 -0.00964 0.00809 -0.00155 3.13912 D63 1.03216 -0.00032 -0.00960 0.00881 -0.00080 1.03136 D64 1.07130 0.00100 0.00189 -0.00121 0.00071 1.07201 D65 -1.01828 0.00050 0.00318 -0.00036 0.00283 -1.01546 D66 -3.03630 0.00121 0.00546 0.00191 0.00739 -3.02891 D67 2.85595 -0.00083 0.01445 -0.04983 -0.03536 2.82060 D68 -0.36370 -0.00017 0.02334 -0.06394 -0.04057 -0.40427 D69 -1.35211 -0.00036 0.01686 -0.05460 -0.03773 -1.38984 D70 1.71142 0.00031 0.02575 -0.06870 -0.04295 1.66848 D71 0.69830 -0.00084 0.01420 -0.05393 -0.03976 0.65854 D72 -2.52136 -0.00018 0.02309 -0.06803 -0.04497 -2.56633 D73 2.95752 -0.00116 -0.01583 0.00988 -0.00596 2.95157 D74 0.91168 -0.00059 -0.01635 0.01822 0.00186 0.91354 D75 -1.20729 -0.00224 -0.01682 0.01432 -0.00251 -1.20980 D76 0.92477 -0.00059 -0.01357 0.01552 0.00196 0.92672 D77 -1.12108 -0.00001 -0.01409 0.02387 0.00978 -1.11130 D78 3.04313 -0.00167 -0.01456 0.01996 0.00541 3.04854 D79 -1.23752 0.00072 -0.01470 0.00764 -0.00705 -1.24457 D80 2.99982 0.00130 -0.01521 0.01598 0.00076 3.00059 D81 0.88085 -0.00035 -0.01569 0.01207 -0.00361 0.87725 D82 -1.02464 -0.00095 0.01037 -0.01451 -0.00417 -1.02880 D83 -3.11181 -0.00198 0.01034 -0.01365 -0.00336 -3.11518 D84 1.09329 0.00190 0.01325 -0.00593 0.00732 1.10061 D85 -2.80320 -0.00735 -0.03474 -0.02135 -0.05602 -2.85921 D86 -0.70940 -0.00350 -0.03349 -0.01662 -0.05012 -0.75952 D87 1.31957 -0.00730 -0.03897 -0.02192 -0.06094 1.25863 D88 -0.87759 0.00060 0.00449 -0.00537 -0.00091 -0.87849 D89 1.20743 0.00086 0.00440 -0.00897 -0.00458 1.20285 D90 -3.04254 0.00050 0.00341 -0.00753 -0.00414 -3.04668 D91 1.14291 -0.00019 0.00603 -0.01242 -0.00639 1.13653 D92 -3.05525 0.00008 0.00593 -0.01601 -0.01006 -3.06531 D93 -1.02204 -0.00029 0.00494 -0.01457 -0.00962 -1.03166 D94 -3.02709 -0.00231 0.00291 -0.01376 -0.01086 -3.03796 D95 -0.94207 -0.00204 0.00281 -0.01735 -0.01453 -0.95661 D96 1.09114 -0.00241 0.00182 -0.01591 -0.01410 1.07704 D97 0.61582 0.00061 0.00889 -0.02288 -0.01402 0.60180 D98 2.75692 0.00024 0.01072 -0.02202 -0.01126 2.74567 D99 -1.44688 -0.00159 0.00741 -0.02618 -0.01878 -1.46566 D100 -1.16150 -0.00031 0.00516 -0.01044 -0.00526 -1.16676 D101 0.91968 -0.00028 0.00607 -0.00851 -0.00242 0.91726 D102 3.03256 -0.00008 0.00644 -0.00957 -0.00311 3.02945 D103 3.05044 -0.00025 0.00651 -0.00879 -0.00227 3.04817 D104 -1.15156 -0.00022 0.00742 -0.00685 0.00057 -1.15100 D105 0.96132 -0.00001 0.00778 -0.00791 -0.00013 0.96119 D106 1.02011 -0.00061 0.00590 -0.00915 -0.00323 1.01688 D107 3.10129 -0.00059 0.00681 -0.00721 -0.00039 3.10090 D108 -1.06902 -0.00038 0.00718 -0.00827 -0.00109 -1.07010 D109 1.31263 0.00062 -0.02447 0.05188 0.02743 1.34006 D110 -0.84419 -0.00018 -0.02575 0.04859 0.02283 -0.82135 D111 -2.91318 -0.00030 -0.02649 0.05176 0.02527 -2.88791 D112 2.28160 0.00182 -0.01630 0.01689 0.00048 2.28208 D113 -1.92379 0.00172 -0.01843 0.01863 0.00029 -1.92349 D114 0.19965 -0.00290 -0.02576 0.02029 -0.00546 0.19419 D115 3.09330 0.00039 0.00728 -0.00971 -0.00244 3.09086 D116 0.02971 -0.00017 -0.00170 0.00498 0.00327 0.03298 D117 -1.07704 0.00009 0.00093 -0.00104 -0.00011 -1.07714 D118 1.03232 -0.00010 0.00062 -0.00231 -0.00169 1.03063 D119 3.11922 -0.00002 0.00065 -0.00166 -0.00100 3.11821 D120 -2.70961 -0.00616 -0.03195 0.00585 -0.02602 -2.73564 D121 1.48690 -0.00061 -0.02831 0.00568 -0.02259 1.46431 D122 -0.61558 0.00017 -0.02248 0.00505 -0.01742 -0.63300 D123 1.49854 -0.00610 -0.02667 0.00853 -0.01814 1.48040 D124 -0.58813 -0.00055 -0.02303 0.00836 -0.01470 -0.60283 D125 -2.69061 0.00023 -0.01720 0.00773 -0.00954 -2.70015 D126 -0.64047 -0.00734 -0.03016 -0.00483 -0.03496 -0.67543 D127 -2.72714 -0.00179 -0.02652 -0.00500 -0.03152 -2.75866 D128 1.45357 -0.00101 -0.02070 -0.00563 -0.02636 1.42721 D129 1.29693 -0.00093 0.01142 -0.00684 0.00460 1.30153 D130 -0.77523 -0.00014 0.01457 -0.00375 0.01082 -0.76441 D131 -2.82826 0.00598 0.02498 -0.01016 0.01486 -2.81340 D132 2.55612 -0.00021 0.05475 -0.13959 -0.08497 2.47116 D133 -0.57918 -0.00542 0.01664 -0.16235 -0.14546 -0.72464 D134 -1.64371 0.00118 0.05935 -0.14956 -0.09035 -1.73406 D135 1.50417 -0.00403 0.02123 -0.17232 -0.15085 1.35333 D136 0.42698 -0.00134 0.05032 -0.14265 -0.09262 0.33436 D137 -2.70832 -0.00655 0.01221 -0.16541 -0.15312 -2.86144 D138 1.59448 -0.00040 -0.00424 -0.00547 -0.00972 1.58476 D139 -0.46586 0.00033 -0.00068 -0.00413 -0.00480 -0.47066 D140 -2.59765 -0.00017 -0.00430 -0.00129 -0.00559 -2.60324 D141 -0.43338 -0.00102 -0.00365 -0.01258 -0.01624 -0.44962 D142 -2.49373 -0.00029 -0.00009 -0.01124 -0.01131 -2.50504 D143 1.65767 -0.00079 -0.00371 -0.00840 -0.01210 1.64557 D144 -2.55133 -0.00077 -0.00785 -0.01079 -0.01866 -2.56999 D145 1.67151 -0.00004 -0.00429 -0.00944 -0.01373 1.65778 D146 -0.46028 -0.00054 -0.00791 -0.00660 -0.01452 -0.47480 D147 -0.71600 -0.00011 0.00458 0.00586 0.01037 -0.70563 D148 -2.80909 -0.00085 0.00418 0.00099 0.00514 -2.80395 D149 1.38734 0.00152 0.00995 -0.00346 0.00644 1.39378 D150 -2.38442 -0.00021 -0.00126 0.02540 0.02412 -2.36030 D151 -0.25289 0.00048 -0.00096 0.02008 0.01914 -0.23375 D152 1.75980 -0.00121 -0.00366 0.02697 0.02330 1.78310 D153 1.05405 -0.00013 -0.00912 0.01829 0.00923 1.06329 D154 -3.12314 -0.00031 -0.01128 0.02013 0.00891 -3.11423 D155 -1.09660 -0.00038 -0.01368 0.02346 0.00983 -1.08678 D156 3.10245 -0.00026 -0.01059 0.01395 0.00338 3.10583 D157 -1.07475 -0.00045 -0.01274 0.01579 0.00307 -1.07168 D158 0.95179 -0.00051 -0.01514 0.01911 0.00398 0.95577 D159 -1.08396 -0.00023 -0.01144 0.02023 0.00880 -1.07516 D160 1.02203 -0.00041 -0.01359 0.02207 0.00849 1.03052 D161 3.04857 -0.00048 -0.01600 0.02539 0.00940 3.05797 D162 1.18518 0.00001 0.00476 -0.01719 -0.01244 1.17274 D163 -2.99565 0.00037 0.00783 -0.02181 -0.01399 -3.00964 D164 -0.91824 -0.00035 0.00280 -0.01334 -0.01052 -0.92876 D165 -2.58111 -0.00449 0.01671 -0.02129 -0.00458 -2.58569 D166 -0.52024 0.00138 0.02280 -0.01759 0.00524 -0.51500 D167 1.57467 -0.00051 0.02041 -0.02127 -0.00082 1.57385 D168 1.59513 -0.00382 0.02120 -0.02811 -0.00693 1.58820 D169 -2.62719 0.00205 0.02728 -0.02441 0.00289 -2.62430 D170 -0.53227 0.00016 0.02490 -0.02809 -0.00317 -0.53545 D171 -0.46053 -0.00342 0.02256 -0.02994 -0.00738 -0.46791 D172 1.60034 0.00244 0.02865 -0.02624 0.00244 1.60278 D173 -2.58793 0.00056 0.02626 -0.02991 -0.00362 -2.59156 D174 1.59254 0.00093 -0.02413 0.05052 0.02643 1.61897 D175 -0.54629 -0.00069 -0.03086 0.05947 0.02855 -0.51774 D176 -2.63146 0.00000 -0.02929 0.05844 0.02916 -2.60229 D177 2.63207 0.00056 -0.00687 -0.01215 -0.01902 2.61305 D178 -1.54436 0.00121 -0.00686 -0.00892 -0.01578 -1.56013 D179 0.56903 -0.00021 -0.01042 -0.00200 -0.01242 0.55661 D180 -3.09829 -0.00170 -0.01874 0.00397 -0.01532 -3.11361 D181 0.03699 0.00352 0.01892 0.02669 0.04615 0.08314 D182 -1.09181 0.00017 -0.00606 0.01444 0.00838 -1.08343 D183 1.01939 -0.00009 -0.00647 0.01329 0.00682 1.02622 D184 3.10095 0.00002 -0.00609 0.01285 0.00676 3.10771 D185 -2.62134 -0.00085 -0.01233 0.02552 0.01319 -2.60815 D186 1.53968 0.00018 -0.00902 0.01632 0.00730 1.54698 D187 -0.55599 0.00015 -0.00924 0.01688 0.00765 -0.54833 D188 1.62678 -0.00037 -0.01227 0.03085 0.01855 1.64533 D189 -0.49538 0.00067 -0.00897 0.02165 0.01266 -0.48272 D190 -2.59104 0.00063 -0.00918 0.02221 0.01301 -2.57803 D191 -0.55114 -0.00112 -0.01116 0.01720 0.00603 -0.54511 D192 -2.67330 -0.00008 -0.00786 0.00800 0.00014 -2.67316 D193 1.51422 -0.00012 -0.00807 0.00856 0.00049 1.51471 D194 -0.59528 -0.00081 0.01185 -0.02785 -0.01600 -0.61129 D195 -2.66253 -0.00021 0.01234 -0.02101 -0.00868 -2.67121 D196 1.61121 -0.00001 0.00973 -0.01809 -0.00837 1.60283 D197 2.42902 -0.00019 -0.01059 0.02122 0.01066 2.43968 D198 -0.72590 -0.00024 -0.01022 0.02915 0.01895 -0.70695 D199 -1.77351 -0.00015 -0.01098 0.01475 0.00379 -1.76972 D200 1.35476 -0.00020 -0.01060 0.02269 0.01209 1.36685 D201 0.21173 0.00021 -0.00958 0.01608 0.00648 0.21821 D202 -2.94319 0.00016 -0.00921 0.02401 0.01477 -2.92842 D203 1.59340 -0.00015 0.00555 -0.01465 -0.00909 1.58431 D204 -0.50209 0.00013 0.00681 -0.01288 -0.00607 -0.50816 D205 -2.60818 0.00000 0.00640 -0.01379 -0.00739 -2.61557 D206 -0.52373 0.00039 0.00351 -0.00756 -0.00404 -0.52777 D207 -2.61923 0.00068 0.00476 -0.00579 -0.00102 -2.62025 D208 1.55788 0.00054 0.00436 -0.00670 -0.00234 1.55554 D209 -2.59416 -0.00048 0.00205 -0.00983 -0.00778 -2.60193 D210 1.59353 -0.00020 0.00331 -0.00806 -0.00476 1.58878 D211 -0.51255 -0.00033 0.00291 -0.00898 -0.00607 -0.51862 D212 1.14751 0.00013 -0.01022 0.02256 0.01236 1.15987 D213 -0.98637 0.00023 -0.01244 0.02783 0.01539 -0.97098 D214 -3.00938 0.00026 -0.01000 0.02382 0.01383 -2.99555 D215 0.91397 -0.00037 0.03249 -0.07007 -0.03757 0.87640 D216 3.04617 -0.00028 0.03075 -0.06646 -0.03572 3.01045 D217 -1.19060 -0.00034 0.02993 -0.06561 -0.03568 -1.22628 D218 -0.51280 0.00006 0.00011 0.00333 0.00344 -0.50937 D219 1.53247 -0.00001 0.00329 -0.00851 -0.00523 1.52725 D220 -2.72370 0.00031 0.00490 -0.01336 -0.00846 -2.73216 D221 1.57433 0.00008 -0.00198 0.00674 0.00476 1.57909 D222 -2.66358 0.00000 0.00120 -0.00511 -0.00390 -2.66748 D223 -0.63657 0.00032 0.00281 -0.00995 -0.00714 -0.64370 D224 -2.62328 -0.00016 -0.00133 0.00326 0.00193 -2.62136 D225 -0.57800 -0.00023 0.00185 -0.00859 -0.00674 -0.58474 D226 1.44901 0.00009 0.00346 -0.01344 -0.00997 1.43903 D227 1.38665 0.00089 -0.02826 0.07920 0.05094 1.43759 D228 -2.76598 0.00116 -0.02627 0.07803 0.05176 -2.71422 D229 -0.69607 0.00067 -0.02675 0.07368 0.04693 -0.64914 D230 -1.04564 -0.00082 0.00115 -0.00337 -0.00224 -1.04787 D231 1.04293 -0.00010 0.00214 -0.00760 -0.00546 1.03747 D232 3.13016 0.00017 0.00379 -0.00998 -0.00619 3.12397 D233 -3.08043 -0.00050 0.00031 0.00611 0.00640 -3.07402 D234 -0.99186 0.00021 0.00130 0.00188 0.00318 -0.98868 D235 1.09537 0.00049 0.00295 -0.00050 0.00245 1.09781 D236 1.17256 -0.00075 -0.00041 0.00541 0.00499 1.17755 D237 -3.02206 -0.00004 0.00058 0.00118 0.00177 -3.02029 D238 -0.93483 0.00024 0.00223 -0.00120 0.00104 -0.93380 D239 1.05648 0.00015 -0.01569 0.02423 0.00856 1.06503 D240 -1.13849 -0.00008 -0.01224 0.01195 -0.00029 -1.13878 D241 3.09386 -0.00005 -0.01470 0.01664 0.00193 3.09579 D242 -0.00343 -0.00021 -0.00146 0.00642 0.00498 0.00154 D243 -3.13190 -0.00016 -0.00180 -0.00136 -0.00318 -3.13507 Item Value Threshold Converged? Maximum Force 0.010415 0.000450 NO RMS Force 0.001886 0.000300 NO Maximum Displacement 0.462863 0.001800 NO RMS Displacement 0.098327 0.001200 NO Predicted change in Energy=-3.544617D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 14:36:03 2014, MaxMem= 1048576000 cpu: 4.0 (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 -7.499309 0.519817 0.781594 2 6 0 -5.617932 -0.128011 -0.539832 3 6 0 -6.485707 0.088679 -1.779414 4 6 0 -7.886139 -0.474540 -1.474939 5 6 0 -8.345348 -0.014067 -0.115483 6 1 0 -6.051421 -0.455902 -2.620174 7 1 0 -8.571646 -0.088643 -2.243850 8 1 0 -9.392477 -0.080805 0.159053 9 1 0 -5.663614 -1.173475 -0.218709 10 8 0 -6.160741 0.695432 0.543067 11 8 0 -4.327783 0.309525 -0.765253 12 8 0 -6.543804 1.449674 -2.158544 13 1 0 -6.730111 1.969531 -1.359535 14 8 0 -7.781879 -1.899988 -1.568359 15 1 0 -8.599389 -2.286224 -1.216443 16 6 0 -8.013246 1.030858 2.105375 17 8 0 -7.215255 1.020902 3.184433 18 8 0 -9.128080 1.498202 2.188512 19 6 0 -5.976501 0.291568 3.271269 20 1 0 -6.101048 -0.732793 2.903484 21 1 0 -5.170164 0.790441 2.731888 22 1 0 -5.753246 0.263374 4.338779 23 6 0 -2.255647 -0.959340 -0.635711 24 6 0 -0.948725 0.949449 -1.153551 25 6 0 -1.878558 1.887862 -0.355227 26 6 0 -2.633081 1.109814 0.736058 27 6 0 -3.295879 -0.142951 0.133445 28 1 0 -1.483216 -1.298342 0.071656 29 1 0 -2.619733 2.263264 -1.078733 30 1 0 -1.907614 0.803650 1.496387 31 1 0 -3.732152 -0.748957 0.933144 32 1 0 -0.563197 1.459431 -2.044440 33 8 0 -1.641209 -0.171934 -1.658596 34 8 0 0.131371 0.585603 -0.320514 35 8 0 -1.173151 2.948372 0.254879 36 1 0 -0.439582 3.207448 -0.328121 37 8 0 -3.586112 1.910472 1.408567 38 1 0 -4.352284 1.996384 0.814201 39 6 0 -2.835267 -2.221607 -1.261285 40 8 0 -2.050288 -2.706358 -2.231673 41 8 0 -3.841625 -2.770213 -0.861519 42 6 0 -2.498433 -3.938543 -2.829397 43 1 0 -2.534369 -4.733414 -2.080540 44 1 0 -3.491934 -3.810044 -3.264532 45 1 0 -1.764746 -4.167382 -3.601385 46 6 0 2.527873 0.754517 -0.476686 47 6 0 3.598422 -1.117791 0.498417 48 6 0 2.847950 -1.935882 -0.591087 49 6 0 1.377553 -1.495437 -0.618733 50 6 0 1.264607 0.024092 -0.974888 51 1 0 3.316620 0.646823 -1.232299 52 1 0 2.894616 -2.993731 -0.303230 53 1 0 0.831966 -2.082068 -1.360972 54 1 0 1.182065 0.148151 -2.058012 55 1 0 3.571433 -1.633916 1.460394 56 8 0 2.972439 0.144584 0.745435 57 8 0 4.920309 -0.925747 0.065714 58 8 0 3.394836 -1.743278 -1.882220 59 1 0 4.284458 -2.140247 -1.872116 60 8 0 0.788457 -1.789591 0.644926 61 1 0 0.874359 -0.995705 1.197638 62 6 0 2.294597 2.245892 -0.289407 63 8 0 2.916975 2.737437 0.788356 64 8 0 1.658049 2.916219 -1.077304 65 6 0 2.705382 4.143724 1.042720 66 1 0 3.090609 4.741314 0.213401 67 1 0 1.639358 4.341926 1.171151 68 1 0 3.250284 4.352113 1.962161 69 6 0 7.211137 -1.621611 0.240129 70 6 0 7.446965 0.685411 -0.443567 71 6 0 6.761542 1.264275 0.821842 72 6 0 6.305347 0.153743 1.788693 73 6 0 5.971691 -1.135166 1.015559 74 1 0 7.790446 -2.278516 0.898029 75 1 0 5.882322 1.839405 0.505753 76 1 0 7.158431 -0.063272 2.441575 77 1 0 5.667325 -1.917034 1.719241 78 1 0 6.717606 0.511810 -1.242222 79 8 0 8.105967 -0.562859 -0.117808 80 8 0 8.414113 1.534666 -0.945125 81 1 0 8.974019 1.763683 -0.179484 82 8 0 7.671132 2.101731 1.534449 83 1 0 7.659260 2.974837 1.111283 84 8 0 5.260247 0.562121 2.640481 85 1 0 4.487665 0.807171 2.093749 86 6 0 6.838813 -2.446152 -1.015605 87 8 0 7.608030 -2.181576 -2.076844 88 8 0 5.942323 -3.259040 -1.042608 89 1 0 8.252555 -1.497854 -1.787103 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1297770 0.0229791 0.0211654 Leave Link 202 at Sat Mar 29 14:36:03 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7756.3237013297 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 Sat Mar 29 14:36:03 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 716 716 716 716 719 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 14:36:06 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 Sat Mar 29 14:36:06 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= -0.000222 0.000357 0.002164 Rot= 0.999999 0.000866 -0.000119 0.000523 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= -2856.87284516885 Leave Link 401 at Sat Mar 29 14:36:11 2014, MaxMem= 1048576000 cpu: 43.9 (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= 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= -2856.91863717906 DIIS: error= 3.68D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.91863717906 IErMin= 1 ErrMin= 3.68D-03 ErrMax= 3.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-02 BMatP= 2.70D-02 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.68D-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=3.42D-04 MaxDP=3.90D-02 OVMax= 3.01D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.41D-04 CP: 9.99D-01 E= -2856.96739870471 Delta-E= -0.048761525646 Rises=F Damp=F DIIS: error= 7.97D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96739870471 IErMin= 2 ErrMin= 7.97D-04 ErrMax= 7.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-03 BMatP= 2.70D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.97D-03 Coeff-Com: -0.121D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.120D-01 0.101D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=9.09D-05 MaxDP=1.50D-02 DE=-4.88D-02 OVMax= 1.34D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 8.99D-05 CP: 9.99D-01 1.04D+00 E= -2856.96584808010 Delta-E= 0.001550624604 Rises=F Damp=F DIIS: error= 1.94D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96739870471 IErMin= 2 ErrMin= 7.97D-04 ErrMax= 1.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-03 BMatP= 1.22D-03 IDIUse=3 WtCom= 1.85D-01 WtEn= 8.15D-01 Coeff-Com: -0.492D-01 0.681D+00 0.368D+00 Coeff-En: 0.000D+00 0.694D+00 0.306D+00 Coeff: -0.910D-02 0.691D+00 0.318D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=5.56D-05 MaxDP=1.10D-02 DE= 1.55D-03 OVMax= 1.03D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.91D-05 CP: 9.99D-01 1.06D+00 4.25D-01 E= -2856.96858356692 Delta-E= -0.002735486818 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96858356692 IErMin= 4 ErrMin= 1.40D-04 ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-05 BMatP= 1.22D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: -0.203D-01 0.220D+00 0.110D+00 0.690D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.202D-01 0.219D+00 0.110D+00 0.691D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=1.67D-03 DE=-2.74D-03 OVMax= 1.44D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 8.89D-06 CP: 9.99D-01 1.07D+00 4.13D-01 7.69D-01 E= -2856.96859950230 Delta-E= -0.000015935377 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96859950230 IErMin= 5 ErrMin= 1.16D-04 ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 3.36D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: -0.639D-02 0.543D-01 0.244D-01 0.440D+00 0.488D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.325D+00 0.675D+00 Coeff: -0.639D-02 0.542D-01 0.243D-01 0.440D+00 0.488D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.41D-06 MaxDP=8.21D-04 DE=-1.59D-05 OVMax= 8.17D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96867669683 Delta-E= -0.000077194536 Rises=F Damp=F DIIS: error= 6.85D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96867669683 IErMin= 1 ErrMin= 6.85D-05 ErrMax= 6.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-06 BMatP= 7.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.41D-06 MaxDP=8.21D-04 DE=-7.72D-05 OVMax= 2.98D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 E= -2856.96868269169 Delta-E= -0.000005994852 Rises=F Damp=F DIIS: error= 2.55D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96868269169 IErMin= 2 ErrMin= 2.55D-05 ErrMax= 2.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 7.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D+00 0.827D+00 Coeff: 0.173D+00 0.827D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.32D-06 MaxDP=3.60D-04 DE=-5.99D-06 OVMax= 4.11D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.32D-06 CP: 1.00D+00 1.00D+00 E= -2856.96868204968 Delta-E= 0.000000642005 Rises=F Damp=F DIIS: error= 3.74D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96868269169 IErMin= 2 ErrMin= 2.55D-05 ErrMax= 3.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.574D+00 0.427D+00 Coeff: -0.102D-02 0.574D+00 0.427D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=2.27D-04 DE= 6.42D-07 OVMax= 2.76D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.40D-07 CP: 1.00D+00 1.01D+00 4.31D-01 E= -2856.96868351163 Delta-E= -0.000001461945 Rises=F Damp=F DIIS: error= 5.62D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96868351163 IErMin= 4 ErrMin= 5.62D-06 ErrMax= 5.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-08 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-02 0.342D+00 0.271D+00 0.391D+00 Coeff: -0.455D-02 0.342D+00 0.271D+00 0.391D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.51D-07 MaxDP=3.44D-05 DE=-1.46D-06 OVMax= 3.58D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 1.01D+00 4.45D-01 5.09D-01 E= -2856.96868355134 Delta-E= -0.000000039716 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96868355134 IErMin= 5 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-09 BMatP= 5.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-02 0.153D+00 0.123D+00 0.224D+00 0.503D+00 Coeff: -0.258D-02 0.153D+00 0.123D+00 0.224D+00 0.503D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=5.73D-08 MaxDP=8.34D-06 DE=-3.97D-08 OVMax= 6.25D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.55D-08 CP: 1.00D+00 1.01D+00 4.44D-01 5.12D-01 7.22D-01 E= -2856.96868355279 Delta-E= -0.000000001442 Rises=F Damp=F DIIS: error= 2.46D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96868355279 IErMin= 6 ErrMin= 2.46D-07 ErrMax= 2.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 2.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.757D-03 0.363D-01 0.298D-01 0.651D-01 0.246D+00 0.623D+00 Coeff: -0.757D-03 0.363D-01 0.298D-01 0.651D-01 0.246D+00 0.623D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=1.81D-06 DE=-1.44D-09 OVMax= 3.05D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.33D-08 CP: 1.00D+00 1.01D+00 4.45D-01 5.20D-01 7.63D-01 CP: 8.07D-01 E= -2856.96868355306 Delta-E= -0.000000000276 Rises=F Damp=F DIIS: error= 8.55D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96868355306 IErMin= 7 ErrMin= 8.55D-08 ErrMax= 8.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.882D-04 0.575D-03 0.606D-03 0.694D-02 0.666D-01 0.332D+00 Coeff-Com: 0.594D+00 Coeff: -0.882D-04 0.575D-03 0.606D-03 0.694D-02 0.666D-01 0.332D+00 Coeff: 0.594D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=7.39D-09 MaxDP=9.15D-07 DE=-2.76D-10 OVMax= 2.27D-06 SCF Done: E(RB3LYP) = -2856.96868355 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0086 KE= 2.832538864439D+03 PE=-2.220532378198D+04 EE= 8.759492532657D+03 Leave Link 502 at Sat Mar 29 14:39:19 2014, MaxMem= 1048576000 cpu: 1498.2 (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 Sat Mar 29 14:39:20 2014, MaxMem= 1048576000 cpu: 4.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 14:39:20 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 Sat Mar 29 14:40:16 2014, MaxMem= 1048576000 cpu: 448.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.98336894D+00-5.51561244D-01-1.75185027D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002537532 -0.001892370 0.000049805 2 6 0.000181851 0.001050776 -0.000604282 3 6 -0.000188768 0.000495934 0.000119673 4 6 -0.000678483 0.000734923 -0.000188923 5 6 0.001063781 -0.000081909 -0.000191412 6 1 -0.000144712 -0.000936054 0.000006418 7 1 0.000171494 0.000070115 -0.000004824 8 1 -0.000372798 -0.000114729 -0.000109458 9 1 0.000727616 -0.000380090 0.000191127 10 8 -0.000669005 -0.000783806 -0.000216839 11 8 0.000425071 -0.001450074 -0.001382255 12 8 0.000375215 -0.000032312 -0.000139256 13 1 -0.000068609 0.000204357 -0.000240821 14 8 -0.000192732 -0.000364365 -0.000245295 15 1 0.000206701 -0.000005052 0.000210520 16 6 0.002417658 0.005932581 -0.002746752 17 8 0.000474631 0.000892324 0.001696352 18 8 -0.000959296 -0.003052420 0.000709317 19 6 0.000232762 -0.002244659 0.000929290 20 1 0.000183447 0.000021694 -0.000016605 21 1 -0.001097103 0.000961689 0.001532397 22 1 -0.000035279 -0.000498873 0.000463221 23 6 -0.000098812 0.000980006 -0.001414108 24 6 -0.000594763 0.000818677 -0.000910398 25 6 -0.000036553 -0.001356993 -0.000859140 26 6 -0.000230475 0.000544589 0.000064182 27 6 0.000105191 0.000810933 0.000247635 28 1 -0.000084573 -0.000185990 0.000656754 29 1 0.000167336 0.000306772 0.000320071 30 1 0.000280282 -0.000220662 0.000012648 31 1 -0.000261743 -0.000438317 -0.000275640 32 1 -0.000365789 0.000124242 -0.000159287 33 8 0.000709682 -0.000660714 0.000637921 34 8 -0.000631881 0.000191319 0.001031965 35 8 0.001760496 0.001074533 0.000496614 36 1 -0.000114582 -0.000264595 -0.000826081 37 8 0.000960695 0.000250193 -0.000138537 38 1 -0.000091963 0.000151125 0.000276548 39 6 0.001187690 -0.001350483 0.000961050 40 8 -0.000235965 0.000280028 -0.000848064 41 8 -0.001066192 0.000768090 0.000330172 42 6 0.000184228 0.000399930 0.000225559 43 1 -0.000053458 -0.000166723 0.000137769 44 1 -0.000227874 -0.000017920 -0.000112898 45 1 0.000160869 -0.000099344 -0.000227507 46 6 0.001583766 -0.001354535 0.001371982 47 6 -0.002181438 0.000833355 -0.001732812 48 6 0.000322456 -0.000341026 -0.001228751 49 6 0.000584074 0.001757843 -0.000549041 50 6 0.000213444 -0.001525156 0.000068147 51 1 -0.000678983 0.000069234 -0.000854751 52 1 -0.000335637 -0.000026171 0.000314158 53 1 -0.000135974 0.000036313 -0.000611142 54 1 -0.000189121 -0.000504702 -0.000137395 55 1 0.000269689 0.000533722 0.000468422 56 8 0.002198136 0.000262943 0.000200826 57 8 0.002225528 0.002989462 0.003302783 58 8 -0.001810815 0.000606215 0.000059900 59 1 -0.000650433 -0.000898357 0.000440508 60 8 -0.000618792 -0.000391599 0.000715878 61 1 -0.000089394 -0.000051911 -0.000251635 62 6 0.001728988 -0.000712160 0.002117134 63 8 -0.000754153 0.000020941 0.000288302 64 8 -0.001971421 0.000715295 -0.000637577 65 6 0.000105969 -0.000526189 -0.000425519 66 1 0.000005821 0.000206300 -0.000065191 67 1 -0.000288625 -0.000009563 0.000348700 68 1 0.000141555 0.000262213 0.000217894 69 6 0.001435100 -0.000322813 0.000169711 70 6 0.000957714 0.000795401 -0.001133437 71 6 -0.000621510 -0.000788422 0.000872369 72 6 0.000226766 -0.000141977 -0.001233073 73 6 -0.001466074 -0.000923915 -0.001376295 74 1 0.000667711 -0.000327026 0.000067312 75 1 -0.000274726 0.000106011 -0.000581744 76 1 0.000052767 -0.000007096 0.000177045 77 1 -0.000341999 0.000500652 0.000726884 78 1 -0.000097148 -0.000088307 0.000125654 79 8 -0.000824656 -0.001874981 -0.000105606 80 8 -0.000542399 -0.000436088 0.000042289 81 1 0.000141893 0.000581079 0.000420088 82 8 0.001488944 -0.000008979 -0.001674960 83 1 -0.000968506 0.000200336 0.001227733 84 8 -0.002248098 -0.000119699 -0.000903539 85 1 0.000550934 -0.000778414 -0.000238121 86 6 0.000163358 0.001918020 0.000548624 87 8 0.000901454 0.000128085 0.000716875 88 8 -0.000056904 -0.001572378 -0.000048529 89 1 0.000242988 0.000741672 -0.000668728 ------------------------------------------------------------------- Cartesian Forces: Max 0.005932581 RMS 0.000950781 Leave Link 716 at Sat Mar 29 14:40:16 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008917958 RMS 0.001259384 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 = .12594D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.65D-03 DEPred=-3.54D-03 R= 4.67D-01 Trust test= 4.67D-01 RLast= 4.25D-01 DXMaxT set to 7.14D-01 ITU= 0 0 1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.00339 0.00443 0.00488 0.00489 Eigenvalues --- 0.00505 0.00532 0.00579 0.00614 0.00657 Eigenvalues --- 0.00956 0.01011 0.01065 0.01080 0.01129 Eigenvalues --- 0.01191 0.01272 0.01279 0.01317 0.01341 Eigenvalues --- 0.01347 0.01397 0.01403 0.01429 0.01464 Eigenvalues --- 0.01469 0.01496 0.01498 0.01523 0.01528 Eigenvalues --- 0.01536 0.01568 0.01576 0.01607 0.01686 Eigenvalues --- 0.01719 0.01853 0.02055 0.02172 0.02211 Eigenvalues --- 0.02261 0.02297 0.02655 0.02772 0.02938 Eigenvalues --- 0.03102 0.03216 0.03464 0.03695 0.04065 Eigenvalues --- 0.04320 0.04386 0.04462 0.04484 0.04561 Eigenvalues --- 0.04618 0.04641 0.04836 0.04847 0.04890 Eigenvalues --- 0.04904 0.04982 0.04992 0.05050 0.05091 Eigenvalues --- 0.05214 0.05259 0.05425 0.05475 0.05544 Eigenvalues --- 0.05630 0.05740 0.05893 0.05936 0.06143 Eigenvalues --- 0.06317 0.06329 0.06525 0.06584 0.06701 Eigenvalues --- 0.06734 0.06810 0.06902 0.06954 0.07014 Eigenvalues --- 0.07065 0.07125 0.07151 0.07346 0.07478 Eigenvalues --- 0.07675 0.08177 0.08454 0.08776 0.09253 Eigenvalues --- 0.09346 0.09491 0.09702 0.10048 0.10237 Eigenvalues --- 0.10272 0.10441 0.10694 0.10726 0.10796 Eigenvalues --- 0.11211 0.11385 0.11728 0.11798 0.12378 Eigenvalues --- 0.13021 0.14471 0.14616 0.15180 0.15749 Eigenvalues --- 0.15879 0.15960 0.15979 0.15999 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 --- 0.16001 0.16009 0.16052 0.16218 0.16371 Eigenvalues --- 0.16603 0.16678 0.16953 0.17148 0.17731 Eigenvalues --- 0.18435 0.18795 0.19213 0.19453 0.19455 Eigenvalues --- 0.19588 0.19692 0.19968 0.20220 0.20542 Eigenvalues --- 0.21231 0.21878 0.23093 0.23470 0.23963 Eigenvalues --- 0.24227 0.24846 0.24965 0.24985 0.24991 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25093 Eigenvalues --- 0.25431 0.25585 0.26109 0.26330 0.26528 Eigenvalues --- 0.26585 0.27366 0.27441 0.27606 0.27644 Eigenvalues --- 0.27811 0.27888 0.27986 0.28324 0.28413 Eigenvalues --- 0.29498 0.30070 0.30486 0.30503 0.30606 Eigenvalues --- 0.30687 0.30717 0.30749 0.30784 0.30802 Eigenvalues --- 0.30855 0.30932 0.30969 0.31021 0.31041 Eigenvalues --- 0.31111 0.31137 0.31152 0.31167 0.31219 Eigenvalues --- 0.31468 0.31504 0.31590 0.31710 0.31777 Eigenvalues --- 0.31861 0.31909 0.31929 0.31939 0.31946 Eigenvalues --- 0.32385 0.33088 0.33522 0.34423 0.36418 Eigenvalues --- 0.37626 0.38228 0.38564 0.39722 0.40557 Eigenvalues --- 0.40685 0.40803 0.40831 0.41004 0.41345 Eigenvalues --- 0.41996 0.42118 0.42289 0.42300 0.42824 Eigenvalues --- 0.43115 0.43345 0.43613 0.43760 0.44040 Eigenvalues --- 0.44349 0.44468 0.44677 0.44842 0.46089 Eigenvalues --- 0.46882 0.51510 0.52248 0.52635 0.52879 Eigenvalues --- 0.53188 0.53248 0.53363 0.53597 0.53677 Eigenvalues --- 0.53760 0.53818 0.53845 0.54032 0.54136 Eigenvalues --- 0.54387 0.73841 0.89092 0.89658 0.89933 Eigenvalues --- 0.90174 RFO step: Lambda=-4.08204287D-03 EMin= 3.24280170D-03 Quartic linear search produced a step of -0.31733. Iteration 1 RMS(Cart)= 0.12783912 RMS(Int)= 0.00299306 Iteration 2 RMS(Cart)= 0.00697639 RMS(Int)= 0.00024936 Iteration 3 RMS(Cart)= 0.00001795 RMS(Int)= 0.00024924 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024924 ITry= 1 IFail=0 DXMaxC= 7.28D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53925 0.00019 0.00019 0.00011 0.00035 2.53960 R2 2.59072 0.00190 -0.00003 0.00281 0.00281 2.59353 R3 2.85198 0.00252 -0.00037 0.00689 0.00652 2.85849 R4 2.88859 0.00020 -0.00076 0.00303 0.00225 2.89084 R5 2.06854 0.00039 0.00268 -0.00569 -0.00301 2.06553 R6 2.76790 0.00221 -0.00201 0.00504 0.00300 2.77089 R7 2.60942 0.00106 0.00200 0.00014 0.00214 2.61156 R8 2.90989 -0.00046 0.00076 -0.00344 -0.00272 2.90717 R9 2.06322 0.00040 0.00256 -0.00366 -0.00111 2.06212 R10 2.67209 0.00026 -0.00006 0.00150 0.00143 2.67352 R11 2.84780 -0.00051 -0.00096 -0.00135 -0.00228 2.84552 R12 2.07875 -0.00008 0.00225 -0.00495 -0.00270 2.07605 R13 2.70667 0.00037 -0.00055 0.00242 0.00187 2.70854 R14 2.04955 0.00034 0.00108 -0.00130 -0.00022 2.04933 R15 2.72358 -0.00003 -0.00039 0.00109 0.00070 2.72428 R16 1.83544 -0.00007 -0.00011 -0.00008 -0.00019 1.83526 R17 1.83347 -0.00010 -0.00017 0.00002 -0.00015 1.83332 R18 2.53622 0.00357 0.00156 0.00264 0.00420 2.54042 R19 2.28975 -0.00025 0.00190 -0.00465 -0.00275 2.28700 R20 2.72146 0.00046 -0.00027 -0.00128 -0.00155 2.71991 R21 2.07017 -0.00003 0.00114 -0.00234 -0.00121 2.06897 R22 2.06143 -0.00113 0.00259 -0.00848 -0.00588 2.05555 R23 2.06164 0.00046 0.00202 -0.00273 -0.00070 2.06093 R24 2.89083 0.00013 -0.00070 0.00451 0.00381 2.89464 R25 2.08036 0.00042 0.00233 -0.00450 -0.00217 2.07820 R26 2.70161 -0.00020 0.00027 -0.00065 -0.00038 2.70122 R27 2.87873 -0.00002 -0.00091 0.00365 0.00274 2.88147 R28 2.91688 -0.00219 -0.00125 0.00194 0.00068 2.91756 R29 2.07216 0.00006 0.00241 -0.00481 -0.00240 2.06976 R30 2.66720 -0.00046 -0.00003 0.00067 0.00063 2.66783 R31 2.66776 -0.00021 0.00003 0.00247 0.00250 2.67026 R32 2.90647 -0.00016 0.00027 -0.00194 -0.00167 2.90480 R33 2.08190 -0.00022 0.00187 -0.00436 -0.00249 2.07941 R34 2.66880 0.00129 -0.00051 0.00419 0.00368 2.67249 R35 2.91034 0.00141 0.00059 -0.00026 0.00033 2.91067 R36 2.06849 0.00026 0.00232 -0.00404 -0.00172 2.06677 R37 2.67354 -0.00029 -0.00033 -0.00044 -0.00077 2.67277 R38 2.06759 0.00015 0.00178 -0.00300 -0.00122 2.06637 R39 2.69093 -0.00081 -0.00115 0.00303 0.00188 2.69282 R40 1.83715 0.00034 0.00001 -0.00002 -0.00001 1.83714 R41 1.83962 -0.00009 -0.00031 0.00014 -0.00016 1.83945 R42 2.53028 0.00036 0.00132 -0.00194 -0.00062 2.52966 R43 2.29393 0.00064 0.00132 -0.00228 -0.00096 2.29297 R44 2.72303 -0.00013 -0.00050 0.00041 -0.00009 2.72295 R45 2.06482 0.00021 0.00148 -0.00213 -0.00065 2.06417 R46 2.06396 0.00025 0.00151 -0.00199 -0.00048 2.06348 R47 2.05853 0.00029 0.00181 -0.00252 -0.00071 2.05782 R48 2.91384 -0.00019 -0.00249 0.00817 0.00566 2.91950 R49 2.07412 0.00009 0.00230 -0.00401 -0.00171 2.07240 R50 2.71440 -0.00202 0.00027 -0.00362 -0.00334 2.71105 R51 2.87443 0.00034 -0.00061 0.00598 0.00537 2.87979 R52 2.93942 0.00218 -0.00019 0.00333 0.00316 2.94258 R53 2.06362 0.00015 0.00255 -0.00476 -0.00220 2.06142 R54 2.70334 -0.00185 -0.00094 -0.00370 -0.00463 2.69871 R55 2.65336 0.00147 0.00158 0.00120 0.00278 2.65615 R56 2.90110 -0.00014 0.00095 -0.00243 -0.00147 2.89963 R57 2.07361 0.00009 0.00194 -0.00383 -0.00189 2.07173 R58 2.67462 -0.00144 -0.00020 -0.00189 -0.00209 2.67253 R59 2.95703 -0.00158 0.00042 -0.00409 -0.00367 2.95335 R60 2.06380 0.00046 0.00251 -0.00390 -0.00139 2.06241 R61 2.69271 0.00079 -0.00143 0.00323 0.00180 2.69451 R62 2.06609 0.00009 0.00223 -0.00402 -0.00179 2.06430 R63 2.70664 -0.00201 0.00044 -0.00373 -0.00328 2.70336 R64 1.84102 -0.00022 -0.00045 -0.00011 -0.00056 1.84046 R65 1.83520 -0.00020 -0.00001 -0.00027 -0.00028 1.83492 R66 2.52867 -0.00007 0.00200 -0.00267 -0.00067 2.52800 R67 2.29531 0.00184 0.00118 -0.00245 -0.00127 2.29404 R68 2.73006 -0.00005 -0.00049 0.00018 -0.00031 2.72975 R69 2.06429 0.00016 0.00147 -0.00218 -0.00071 2.06358 R70 2.06334 0.00032 0.00146 -0.00177 -0.00031 2.06303 R71 2.05773 0.00031 0.00188 -0.00252 -0.00064 2.05709 R72 2.91174 0.00240 -0.00030 0.00596 0.00565 2.91738 R73 2.07005 0.00059 0.00241 -0.00326 -0.00086 2.06920 R74 2.70554 -0.00066 -0.00082 0.00006 -0.00076 2.70478 R75 2.92472 -0.00139 -0.00240 0.00085 -0.00155 2.92317 R76 2.93130 -0.00002 -0.00042 0.00188 0.00148 2.93278 R77 2.07005 -0.00001 0.00202 -0.00441 -0.00240 2.06765 R78 2.73755 0.00099 -0.00097 0.00036 -0.00060 2.73694 R79 2.61040 -0.00036 0.00134 -0.00145 -0.00011 2.61029 R80 2.91300 -0.00065 0.00026 -0.00153 -0.00126 2.91174 R81 2.07329 0.00044 0.00205 -0.00358 -0.00153 2.07176 R82 2.69675 0.00022 -0.00094 0.00163 0.00069 2.69744 R83 2.90941 -0.00294 -0.00051 -0.00562 -0.00614 2.90327 R84 2.07104 0.00015 0.00235 -0.00436 -0.00200 2.06904 R85 2.66213 0.00031 -0.00065 0.00301 0.00236 2.66450 R86 2.06934 0.00020 0.00203 -0.00374 -0.00171 2.06763 R87 1.84396 0.00055 -0.00054 0.00221 0.00167 1.84563 R88 1.83364 -0.00035 -0.00014 -0.00025 -0.00039 1.83326 R89 1.84754 -0.00050 -0.00056 -0.00001 -0.00057 1.84697 R90 2.52681 0.00080 0.00164 -0.00122 0.00042 2.52723 R91 2.28744 0.00110 0.00145 -0.00258 -0.00113 2.28630 R92 1.85813 0.00048 0.00004 0.00045 0.00049 1.85862 A1 2.15256 -0.00146 0.00029 -0.00351 -0.00324 2.14932 A2 2.10101 -0.00342 -0.00040 -0.01155 -0.01196 2.08905 A3 2.02832 0.00484 0.00030 0.01424 0.01452 2.04284 A4 1.92794 0.00057 -0.00056 0.00233 0.00172 1.92966 A5 1.88543 -0.00001 0.00126 0.00953 0.01065 1.89608 A6 1.93169 -0.00227 -0.00163 -0.00893 -0.01059 1.92110 A7 1.88030 -0.00068 0.00178 -0.00378 -0.00199 1.87831 A8 1.97090 0.00002 0.00157 -0.01096 -0.00945 1.96145 A9 1.86378 0.00247 -0.00236 0.01332 0.01107 1.87485 A10 1.87979 0.00022 0.00058 0.00834 0.00878 1.88857 A11 1.90493 -0.00006 -0.00047 -0.00526 -0.00567 1.89926 A12 1.95757 -0.00007 -0.00084 0.00401 0.00315 1.96072 A13 1.90877 -0.00040 0.00046 -0.01129 -0.01077 1.89801 A14 1.94733 0.00022 -0.00036 0.00279 0.00241 1.94974 A15 1.86498 0.00007 0.00064 0.00057 0.00119 1.86617 A16 1.92169 0.00030 0.00112 0.00332 0.00437 1.92606 A17 1.87573 -0.00014 -0.00025 -0.00411 -0.00433 1.87140 A18 1.85971 -0.00007 0.00068 -0.00181 -0.00111 1.85860 A19 1.91079 0.00015 -0.00043 0.00077 0.00038 1.91116 A20 1.96613 -0.00033 -0.00074 -0.00009 -0.00082 1.96531 A21 1.92719 0.00009 -0.00033 0.00168 0.00134 1.92853 A22 2.13152 0.00133 -0.00011 0.00649 0.00636 2.13788 A23 2.05257 -0.00044 0.00118 -0.00278 -0.00159 2.05098 A24 2.09872 -0.00089 -0.00111 -0.00378 -0.00488 2.09384 A25 2.00254 0.00017 -0.00033 0.00560 0.00517 2.00771 A26 2.05746 0.00179 -0.00124 0.00791 0.00667 2.06413 A27 1.87809 0.00055 0.00048 0.00035 0.00083 1.87891 A28 1.88724 0.00007 -0.00030 -0.00055 -0.00085 1.88639 A29 2.09467 0.00892 0.00206 0.02860 0.02753 2.12219 A30 2.09914 -0.00440 -0.00005 -0.01022 -0.01342 2.08572 A31 2.08835 -0.00432 -0.00167 -0.01263 -0.01745 2.07090 A32 2.16962 0.00602 0.00257 0.00943 0.01200 2.18163 A33 1.93426 0.00083 0.00020 0.00533 0.00552 1.93979 A34 1.95454 -0.00155 0.00022 -0.01262 -0.01241 1.94213 A35 1.82153 0.00009 0.00028 -0.00054 -0.00027 1.82125 A36 1.92374 0.00101 -0.00083 0.00827 0.00745 1.93119 A37 1.90457 -0.00024 0.00005 0.00141 0.00145 1.90602 A38 1.92237 -0.00019 0.00015 -0.00218 -0.00206 1.92031 A39 1.89482 -0.00019 0.00034 -0.00072 -0.00037 1.89445 A40 1.93699 0.00054 0.00013 -0.00037 -0.00027 1.93672 A41 1.97137 -0.00119 -0.00117 0.00534 0.00418 1.97555 A42 1.90475 -0.00001 0.00027 -0.00058 -0.00031 1.90444 A43 1.85009 0.00044 0.00156 -0.00517 -0.00362 1.84647 A44 1.90296 0.00042 -0.00102 0.00113 0.00013 1.90309 A45 1.92756 -0.00086 -0.00134 0.00064 -0.00068 1.92688 A46 1.95254 0.00140 0.00090 0.00642 0.00728 1.95982 A47 1.88850 -0.00177 -0.00258 0.00079 -0.00179 1.88672 A48 1.82481 0.00011 0.00227 -0.00592 -0.00364 1.82117 A49 1.90741 0.00118 0.00223 -0.00315 -0.00093 1.90648 A50 1.96249 0.00003 -0.00129 0.00087 -0.00041 1.96208 A51 1.93365 0.00005 0.00069 -0.00215 -0.00151 1.93214 A52 1.84707 0.00050 0.00035 0.00475 0.00512 1.85220 A53 1.95959 -0.00159 -0.00312 0.00344 0.00033 1.95992 A54 1.88420 -0.00013 0.00162 -0.00241 -0.00078 1.88343 A55 1.89482 0.00126 0.00046 -0.00222 -0.00174 1.89308 A56 1.94321 -0.00009 0.00016 -0.00155 -0.00139 1.94181 A57 1.92303 -0.00015 -0.00109 0.00142 0.00028 1.92330 A58 1.88516 0.00022 0.00076 -0.00412 -0.00336 1.88180 A59 1.96216 -0.00067 0.00029 0.00201 0.00232 1.96448 A60 1.90658 -0.00061 0.00111 -0.00385 -0.00274 1.90384 A61 1.93525 0.00135 -0.00032 0.00479 0.00448 1.93973 A62 1.84894 -0.00018 -0.00064 -0.00083 -0.00147 1.84747 A63 1.91865 -0.00117 -0.00108 0.00372 0.00264 1.92130 A64 1.87208 0.00204 0.00069 0.00000 0.00069 1.87277 A65 1.92213 -0.00029 0.00017 -0.00030 -0.00014 1.92199 A66 1.91580 -0.00085 0.00000 -0.00602 -0.00605 1.90975 A67 1.92096 0.00004 0.00011 0.00091 0.00103 1.92199 A68 1.91363 0.00026 0.00014 0.00162 0.00177 1.91540 A69 1.97408 -0.00083 -0.00061 0.00371 0.00302 1.97710 A70 2.02566 -0.00132 -0.00158 0.00384 0.00225 2.02792 A71 1.89435 -0.00139 -0.00212 0.00281 0.00068 1.89504 A72 1.86491 0.00058 0.00016 -0.00125 -0.00109 1.86382 A73 1.95469 0.00051 0.00002 0.00124 0.00085 1.95554 A74 2.15877 -0.00124 0.00146 -0.00070 0.00034 2.15912 A75 2.16649 0.00080 -0.00134 0.00334 0.00158 2.16807 A76 2.01294 0.00009 0.00101 -0.00166 -0.00065 2.01229 A77 1.92624 0.00003 -0.00033 0.00095 0.00062 1.92685 A78 1.92576 0.00004 -0.00025 0.00084 0.00059 1.92634 A79 1.83810 0.00007 -0.00141 0.00433 0.00292 1.84102 A80 1.90574 -0.00006 0.00070 -0.00208 -0.00138 1.90436 A81 1.93374 -0.00001 0.00060 -0.00168 -0.00109 1.93265 A82 1.93375 -0.00006 0.00062 -0.00213 -0.00151 1.93223 A83 1.89635 -0.00008 0.00052 -0.00177 -0.00126 1.89509 A84 1.90426 0.00044 0.00095 -0.00026 0.00072 1.90498 A85 1.95907 -0.00156 -0.00082 0.00833 0.00754 1.96661 A86 1.89828 0.00019 0.00137 0.00001 0.00136 1.89964 A87 1.86625 0.00147 0.00242 -0.00445 -0.00204 1.86421 A88 1.93804 -0.00040 -0.00428 -0.00214 -0.00642 1.93162 A89 1.93533 -0.00029 -0.00058 0.00223 0.00168 1.93701 A90 1.95405 0.00010 -0.00055 0.00268 0.00210 1.95615 A91 1.88631 0.00572 0.00205 0.02494 0.02697 1.91328 A92 1.82776 -0.00034 -0.00109 -0.01078 -0.01193 1.81583 A93 1.93840 -0.00176 0.00149 -0.01507 -0.01372 1.92468 A94 1.92248 -0.00380 -0.00144 -0.00573 -0.00737 1.91511 A95 1.90057 -0.00050 0.00129 -0.00244 -0.00114 1.89943 A96 1.87839 -0.00001 0.00078 -0.00128 -0.00054 1.87785 A97 1.96163 0.00159 0.00017 0.00990 0.01005 1.97169 A98 1.89868 0.00035 0.00036 -0.00706 -0.00671 1.89197 A99 1.89085 -0.00136 -0.00183 -0.00499 -0.00680 1.88405 A100 1.93271 -0.00009 -0.00071 0.00528 0.00452 1.93723 A101 1.93032 -0.00093 0.00035 0.00185 0.00219 1.93251 A102 1.91411 0.00015 -0.00100 -0.00413 -0.00513 1.90898 A103 1.89735 0.00063 0.00073 0.00223 0.00294 1.90029 A104 1.90802 0.00023 0.00042 -0.00473 -0.00430 1.90371 A105 1.95247 0.00019 -0.00043 0.00393 0.00348 1.95595 A106 1.86011 -0.00023 -0.00012 0.00067 0.00056 1.86067 A107 1.89307 -0.00275 -0.00425 0.01297 0.00874 1.90181 A108 1.91322 0.00244 0.00252 -0.00462 -0.00210 1.91111 A109 1.92882 -0.00040 -0.00059 0.00077 0.00015 1.92897 A110 1.90427 0.00022 0.00094 -0.00071 0.00019 1.90446 A111 1.90518 0.00104 0.00088 0.00024 0.00111 1.90629 A112 1.91890 -0.00058 0.00044 -0.00836 -0.00791 1.91099 A113 1.94252 -0.00098 0.00160 -0.00170 -0.00013 1.94239 A114 2.05636 -0.00562 -0.00156 -0.01096 -0.01252 2.04384 A115 1.86286 -0.00136 -0.00046 -0.00559 -0.00605 1.85681 A116 1.87486 -0.00023 0.00013 -0.00258 -0.00246 1.87240 A117 1.96926 0.00031 -0.00224 0.00158 -0.00052 1.96874 A118 2.14315 -0.00023 0.00461 -0.00266 0.00209 2.14523 A119 2.16940 -0.00003 -0.00193 -0.00068 -0.00246 2.16694 A120 2.01669 0.00007 0.00165 -0.00426 -0.00260 2.01409 A121 1.92538 0.00025 -0.00059 0.00251 0.00192 1.92729 A122 1.91814 -0.00011 0.00095 -0.00336 -0.00241 1.91574 A123 1.83554 0.00021 -0.00112 0.00352 0.00240 1.83794 A124 1.91166 0.00006 0.00021 -0.00007 0.00014 1.91180 A125 1.93893 -0.00017 0.00037 -0.00165 -0.00128 1.93765 A126 1.93318 -0.00024 0.00014 -0.00087 -0.00073 1.93245 A127 1.88859 -0.00027 0.00128 0.00060 0.00187 1.89046 A128 1.97699 -0.00058 0.00133 -0.00306 -0.00174 1.97524 A129 1.96384 0.00319 -0.00053 0.01010 0.00958 1.97342 A130 1.83701 0.00060 0.00008 -0.00487 -0.00479 1.83222 A131 1.87029 -0.00076 0.00142 -0.00188 -0.00050 1.86979 A132 1.91929 -0.00232 -0.00340 -0.00185 -0.00524 1.91405 A133 1.93874 0.00029 -0.00033 0.00145 0.00112 1.93986 A134 1.91678 -0.00037 0.00145 -0.00152 -0.00004 1.91674 A135 1.95643 -0.00063 -0.00029 -0.00204 -0.00233 1.95409 A136 1.90740 -0.00029 0.00067 -0.00226 -0.00160 1.90580 A137 1.87431 0.00014 0.00000 -0.00026 -0.00025 1.87406 A138 1.86806 0.00089 -0.00157 0.00473 0.00316 1.87122 A139 1.95367 -0.00011 0.00008 0.00375 0.00386 1.95753 A140 1.89094 0.00014 -0.00106 -0.00087 -0.00194 1.88900 A141 1.92273 -0.00029 -0.00025 -0.00070 -0.00095 1.92178 A142 1.89779 0.00003 0.00129 -0.00431 -0.00302 1.89477 A143 1.87361 0.00017 -0.00034 0.00144 0.00109 1.87469 A144 1.92519 0.00006 0.00032 0.00066 0.00098 1.92617 A145 1.93081 0.00053 -0.00062 -0.00124 -0.00196 1.92885 A146 1.86079 -0.00054 0.00173 0.00292 0.00464 1.86543 A147 1.97138 0.00094 0.00014 -0.00254 -0.00250 1.96888 A148 1.87766 0.00084 0.00175 0.00782 0.00959 1.88725 A149 1.96660 -0.00242 -0.00252 -0.01225 -0.01479 1.95181 A150 1.84904 0.00076 -0.00010 0.00726 0.00720 1.85625 A151 1.87853 0.00542 0.00255 0.02090 0.02344 1.90197 A152 1.94948 -0.00587 -0.00233 -0.02573 -0.02811 1.92137 A153 1.90341 0.00037 0.00003 0.00194 0.00150 1.90492 A154 1.92058 -0.00017 -0.00103 0.00293 0.00202 1.92259 A155 1.89818 0.00002 0.00054 0.00936 0.00984 1.90801 A156 1.91271 0.00042 0.00033 -0.00810 -0.00787 1.90483 A157 1.99228 -0.00012 0.00046 0.00352 0.00395 1.99623 A158 1.83500 0.00031 0.00121 0.00182 0.00303 1.83803 A159 1.87808 0.00042 -0.00128 0.00322 0.00195 1.88003 A160 1.89734 -0.00121 -0.00171 -0.00243 -0.00414 1.89320 A161 1.98247 -0.00139 0.00132 -0.00503 -0.00384 1.97862 A162 2.15801 0.00109 0.00050 0.00063 0.00100 2.15901 A163 2.14270 0.00030 -0.00184 0.00428 0.00230 2.14500 A164 1.85543 0.00133 0.00454 -0.00257 0.00197 1.85739 D1 0.00364 0.00036 -0.00539 0.00228 -0.00311 0.00053 D2 -3.10826 0.00032 -0.00427 0.00510 0.00081 -3.10745 D3 3.08838 -0.00035 -0.00080 -0.01514 -0.01586 3.07252 D4 -0.02351 -0.00039 0.00032 -0.01233 -0.01194 -0.03545 D5 -0.34716 -0.00018 0.00170 0.00745 0.00918 -0.33798 D6 2.84910 0.00074 -0.00269 0.02496 0.02239 2.87149 D7 2.64060 -0.00264 0.00266 -0.04119 -0.03847 2.60213 D8 -0.55001 0.00206 0.01755 0.09469 0.11221 -0.43780 D9 -0.55393 -0.00348 0.00693 -0.05791 -0.05095 -0.60488 D10 2.53865 0.00122 0.02182 0.07797 0.09973 2.63837 D11 0.90455 0.00014 0.00455 0.02818 0.03272 0.93727 D12 -1.16605 0.00052 0.00393 0.03982 0.04375 -1.12231 D13 3.05387 0.00051 0.00395 0.04007 0.04402 3.09789 D14 -1.14798 0.00064 0.00197 0.02580 0.02778 -1.12020 D15 3.06460 0.00102 0.00135 0.03745 0.03881 3.10341 D16 1.00133 0.00102 0.00138 0.03770 0.03909 1.04042 D17 3.10049 -0.00108 0.00498 0.00914 0.01415 3.11463 D18 1.02988 -0.00069 0.00436 0.02078 0.02518 1.05506 D19 -1.03339 -0.00070 0.00439 0.02103 0.02545 -1.00793 D20 0.91807 -0.00025 0.00026 -0.02106 -0.02086 0.89721 D21 -1.16488 -0.00055 -0.00076 -0.02696 -0.02769 -1.19257 D22 2.99643 -0.00158 -0.00228 -0.01935 -0.02158 2.97484 D23 -2.84762 0.00062 -0.00014 0.03353 0.03327 -2.81436 D24 -0.67599 -0.00036 -0.00096 0.02151 0.02061 -0.65538 D25 1.38750 0.00040 0.00059 0.01918 0.01983 1.40733 D26 0.80543 -0.00023 -0.00552 -0.01620 -0.02173 0.78370 D27 2.88545 0.00003 -0.00555 -0.01584 -0.02140 2.86405 D28 -1.33182 0.00003 -0.00570 -0.01690 -0.02260 -1.35442 D29 2.87357 -0.00040 -0.00550 -0.02397 -0.02949 2.84408 D30 -1.32959 -0.00013 -0.00553 -0.02361 -0.02916 -1.35875 D31 0.73633 -0.00013 -0.00568 -0.02467 -0.03036 0.70597 D32 -1.35013 -0.00043 -0.00463 -0.02873 -0.03338 -1.38351 D33 0.72989 -0.00016 -0.00466 -0.02837 -0.03304 0.69685 D34 2.79581 -0.00017 -0.00482 -0.02944 -0.03425 2.76156 D35 -0.82894 -0.00020 0.00144 -0.00612 -0.00462 -0.83356 D36 1.28186 0.00018 0.00135 0.00944 0.01073 1.29259 D37 -2.91573 -0.00014 0.00210 -0.00236 -0.00026 -2.91599 D38 -0.25901 0.00000 0.00698 0.00270 0.00970 -0.24932 D39 2.85211 0.00005 0.00588 -0.00017 0.00574 2.85786 D40 -2.31752 -0.00009 0.00688 0.00528 0.01216 -2.30536 D41 0.79361 -0.00004 0.00577 0.00241 0.00820 0.80181 D42 1.81416 -0.00009 0.00812 0.00261 0.01072 1.82488 D43 -1.35790 -0.00004 0.00701 -0.00026 0.00676 -1.35113 D44 2.95396 -0.00006 0.00695 0.00085 0.00777 2.96173 D45 0.84494 -0.00019 0.00556 -0.00200 0.00360 0.84854 D46 -1.29741 -0.00022 0.00687 -0.00417 0.00270 -1.29471 D47 2.05782 -0.00105 -0.00825 0.02490 0.01666 2.07448 D48 -2.14318 -0.00152 -0.00846 0.01975 0.01128 -2.13190 D49 -0.06165 -0.00016 -0.00779 0.02153 0.01374 -0.04791 D50 -0.24718 0.00128 0.01782 0.07296 0.09060 -0.15657 D51 2.94313 -0.00339 0.00302 -0.06214 -0.05893 2.88419 D52 -0.81238 0.00111 -0.01690 0.05967 0.04278 -0.76960 D53 1.34366 0.00191 -0.01768 0.06520 0.04749 1.39116 D54 -2.86032 0.00093 -0.01722 0.05573 0.03853 -2.82178 D55 -3.13540 0.00092 -0.00077 -0.01076 -0.01153 3.13625 D56 1.09254 -0.00036 -0.00096 -0.00938 -0.01033 1.08221 D57 -1.01522 -0.00018 -0.00120 -0.00812 -0.00932 -1.02454 D58 1.05440 0.00072 -0.00140 -0.00936 -0.01075 1.04365 D59 -1.00085 -0.00057 -0.00159 -0.00798 -0.00955 -1.01039 D60 -3.10861 -0.00038 -0.00183 -0.00672 -0.00853 -3.11714 D61 -1.08882 0.00063 0.00068 -0.01445 -0.01378 -1.10259 D62 3.13912 -0.00065 0.00049 -0.01307 -0.01257 3.12655 D63 1.03136 -0.00046 0.00025 -0.01181 -0.01156 1.01980 D64 1.07201 -0.00020 -0.00022 -0.00632 -0.00655 1.06546 D65 -1.01546 -0.00029 -0.00090 -0.00483 -0.00572 -1.02118 D66 -3.02891 -0.00104 -0.00235 0.00103 -0.00132 -3.03023 D67 2.82060 -0.00027 0.01122 -0.03145 -0.02023 2.80036 D68 -0.40427 0.00064 0.01287 0.01867 0.03153 -0.37274 D69 -1.38984 -0.00089 0.01197 -0.03265 -0.02068 -1.41052 D70 1.66848 0.00003 0.01363 0.01746 0.03108 1.69956 D71 0.65854 -0.00045 0.01262 -0.03554 -0.02291 0.63563 D72 -2.56633 0.00046 0.01427 0.01457 0.02885 -2.53748 D73 2.95157 0.00035 0.00189 -0.01469 -0.01281 2.93876 D74 0.91354 0.00019 -0.00059 -0.01345 -0.01403 0.89951 D75 -1.20980 0.00091 0.00080 -0.01668 -0.01589 -1.22569 D76 0.92672 -0.00009 -0.00062 -0.01168 -0.01231 0.91441 D77 -1.11130 -0.00025 -0.00310 -0.01043 -0.01354 -1.12484 D78 3.04854 0.00047 -0.00172 -0.01367 -0.01539 3.03315 D79 -1.24457 0.00020 0.00224 -0.01767 -0.01543 -1.26000 D80 3.00059 0.00004 -0.00024 -0.01642 -0.01666 2.98393 D81 0.87725 0.00075 0.00114 -0.01966 -0.01851 0.85873 D82 -1.02880 0.00051 0.00132 0.01535 0.01669 -1.01212 D83 -3.11518 0.00074 0.00107 0.01481 0.01591 -3.09927 D84 1.10061 -0.00075 -0.00232 0.02175 0.01944 1.12006 D85 -2.85921 0.00317 0.01778 0.00085 0.01860 -2.84062 D86 -0.75952 0.00176 0.01590 0.00026 0.01617 -0.74335 D87 1.25863 0.00264 0.01934 -0.00849 0.01087 1.26950 D88 -0.87849 0.00026 0.00029 -0.00440 -0.00410 -0.88259 D89 1.20285 -0.00044 0.00145 -0.01073 -0.00927 1.19358 D90 -3.04668 -0.00091 0.00131 -0.01316 -0.01184 -3.05852 D91 1.13653 0.00081 0.00203 -0.00124 0.00078 1.13731 D92 -3.06531 0.00012 0.00319 -0.00757 -0.00439 -3.06970 D93 -1.03166 -0.00035 0.00305 -0.01001 -0.00696 -1.03862 D94 -3.03796 0.00136 0.00345 -0.00579 -0.00234 -3.04030 D95 -0.95661 0.00066 0.00461 -0.01212 -0.00751 -0.96412 D96 1.07704 0.00019 0.00447 -0.01456 -0.01009 1.06696 D97 0.60180 0.00003 0.00445 0.00471 0.00918 0.61098 D98 2.74567 -0.00007 0.00357 0.00271 0.00627 2.75193 D99 -1.46566 0.00051 0.00596 -0.00256 0.00340 -1.46226 D100 -1.16676 0.00065 0.00167 0.01309 0.01476 -1.15200 D101 0.91726 -0.00002 0.00077 0.01420 0.01496 0.93222 D102 3.02945 -0.00034 0.00099 0.01255 0.01353 3.04297 D103 3.04817 0.00085 0.00072 0.01962 0.02034 3.06851 D104 -1.15100 0.00017 -0.00018 0.02073 0.02054 -1.13046 D105 0.96119 -0.00014 0.00004 0.01907 0.01911 0.98030 D106 1.01688 0.00065 0.00103 0.02016 0.02119 1.03806 D107 3.10090 -0.00003 0.00012 0.02127 0.02139 3.12228 D108 -1.07010 -0.00034 0.00035 0.01961 0.01996 -1.05015 D109 1.34006 0.00020 -0.00870 -0.00503 -0.01374 1.32632 D110 -0.82135 -0.00013 -0.00725 -0.01198 -0.01922 -0.84057 D111 -2.88791 -0.00001 -0.00802 -0.00944 -0.01745 -2.90536 D112 2.28208 0.00045 -0.00015 -0.01874 -0.01888 2.26320 D113 -1.92349 0.00050 -0.00009 -0.01458 -0.01468 -1.93818 D114 0.19419 0.00112 0.00173 -0.02754 -0.02580 0.16838 D115 3.09086 0.00045 0.00077 0.02939 0.03019 3.12105 D116 0.03298 -0.00036 -0.00104 -0.02076 -0.02182 0.01116 D117 -1.07714 0.00004 0.00003 0.00154 0.00157 -1.07557 D118 1.03063 0.00001 0.00054 0.00009 0.00063 1.03126 D119 3.11821 0.00000 0.00032 0.00052 0.00084 3.11905 D120 -2.73564 0.00181 0.00826 0.00956 0.01781 -2.71782 D121 1.46431 0.00035 0.00717 0.00795 0.01510 1.47942 D122 -0.63300 0.00030 0.00553 0.01842 0.02395 -0.60905 D123 1.48040 0.00138 0.00576 0.01072 0.01649 1.49689 D124 -0.60283 -0.00009 0.00467 0.00911 0.01378 -0.58905 D125 -2.70015 -0.00014 0.00303 0.01958 0.02263 -2.67752 D126 -0.67543 0.00265 0.01109 0.00793 0.01901 -0.65641 D127 -2.75866 0.00118 0.01000 0.00631 0.01630 -2.74236 D128 1.42721 0.00113 0.00836 0.01678 0.02515 1.45236 D129 1.30153 0.00091 -0.00146 -0.00110 -0.00259 1.29894 D130 -0.76441 0.00065 -0.00343 0.00117 -0.00228 -0.76668 D131 -2.81340 -0.00103 -0.00472 0.00783 0.00310 -2.81030 D132 2.47116 -0.00065 0.02696 0.00452 0.03151 2.50267 D133 -0.72464 0.00047 0.04616 -0.03019 0.01592 -0.70871 D134 -1.73406 -0.00071 0.02867 0.00431 0.03301 -1.70105 D135 1.35333 0.00041 0.04787 -0.03039 0.01742 1.37075 D136 0.33436 0.00019 0.02939 0.00045 0.02990 0.36426 D137 -2.86144 0.00131 0.04859 -0.03425 0.01431 -2.84713 D138 1.58476 -0.00008 0.00309 0.00015 0.00318 1.58794 D139 -0.47066 -0.00022 0.00152 0.01055 0.01204 -0.45863 D140 -2.60324 -0.00112 0.00177 -0.00148 0.00025 -2.60299 D141 -0.44962 0.00046 0.00515 0.01048 0.01567 -0.43395 D142 -2.50504 0.00032 0.00359 0.02088 0.02452 -2.48051 D143 1.64557 -0.00057 0.00384 0.00886 0.01274 1.65831 D144 -2.56999 0.00130 0.00592 -0.00083 0.00505 -2.56493 D145 1.65778 0.00116 0.00436 0.00957 0.01391 1.67169 D146 -0.47480 0.00026 0.00461 -0.00246 0.00212 -0.47268 D147 -0.70563 -0.00094 -0.00329 -0.01076 -0.01404 -0.71967 D148 -2.80395 -0.00044 -0.00163 -0.00821 -0.00982 -2.81378 D149 1.39378 0.00376 -0.00205 0.01864 0.01648 1.41027 D150 -2.36030 -0.00193 -0.00765 -0.04348 -0.05108 -2.41138 D151 -0.23375 0.00037 -0.00608 -0.03375 -0.03997 -0.27372 D152 1.78310 -0.00338 -0.00739 -0.05930 -0.06661 1.71649 D153 1.06329 0.00018 -0.00293 -0.00086 -0.00379 1.05950 D154 -3.11423 -0.00003 -0.00283 -0.00824 -0.01106 -3.12529 D155 -1.08678 0.00012 -0.00312 -0.00846 -0.01158 -1.09836 D156 3.10583 0.00009 -0.00107 -0.00768 -0.00877 3.09706 D157 -1.07168 -0.00012 -0.00097 -0.01506 -0.01604 -1.08773 D158 0.95577 0.00004 -0.00126 -0.01529 -0.01656 0.93921 D159 -1.07516 -0.00061 -0.00279 -0.00837 -0.01116 -1.08632 D160 1.03052 -0.00083 -0.00269 -0.01576 -0.01844 1.01208 D161 3.05797 -0.00067 -0.00298 -0.01598 -0.01896 3.03901 D162 1.17274 0.00105 0.00395 0.01964 0.02362 1.19635 D163 -3.00964 0.00051 0.00444 0.01943 0.02387 -2.98577 D164 -0.92876 0.00004 0.00334 0.01084 0.01414 -0.91462 D165 -2.58569 0.00068 0.00145 -0.02292 -0.02145 -2.60714 D166 -0.51500 -0.00109 -0.00166 -0.01031 -0.01197 -0.52697 D167 1.57385 -0.00003 0.00026 -0.01552 -0.01526 1.55859 D168 1.58820 0.00093 0.00220 -0.01590 -0.01369 1.57450 D169 -2.62430 -0.00084 -0.00092 -0.00329 -0.00421 -2.62851 D170 -0.53545 0.00022 0.00101 -0.00850 -0.00750 -0.54295 D171 -0.46791 0.00096 0.00234 -0.01610 -0.01374 -0.48165 D172 1.60278 -0.00081 -0.00077 -0.00349 -0.00426 1.59852 D173 -2.59156 0.00025 0.00115 -0.00870 -0.00755 -2.59911 D174 1.61897 -0.00025 -0.00839 -0.00858 -0.01697 1.60201 D175 -0.51774 0.00037 -0.00906 -0.01503 -0.02409 -0.54183 D176 -2.60229 0.00013 -0.00925 -0.01192 -0.02118 -2.62347 D177 2.61305 0.00320 0.00604 0.06567 0.07186 2.68491 D178 -1.56013 0.00296 0.00501 0.06730 0.07216 -1.48797 D179 0.55661 -0.00005 0.00394 0.04182 0.04574 0.60235 D180 -3.11361 0.00102 0.00486 0.00690 0.01187 -3.10174 D181 0.08314 -0.00011 -0.01465 0.04228 0.02752 0.11066 D182 -1.08343 0.00021 -0.00266 0.00791 0.00525 -1.07817 D183 1.02622 0.00038 -0.00217 0.00727 0.00510 1.03132 D184 3.10771 0.00016 -0.00215 0.00650 0.00436 3.11207 D185 -2.60815 -0.00295 -0.00418 -0.02045 -0.02470 -2.63285 D186 1.54698 0.00093 -0.00232 -0.00387 -0.00621 1.54077 D187 -0.54833 0.00050 -0.00243 -0.00151 -0.00389 -0.55222 D188 1.64533 -0.00318 -0.00589 -0.01305 -0.01898 1.62635 D189 -0.48272 0.00071 -0.00402 0.00353 -0.00049 -0.48321 D190 -2.57803 0.00027 -0.00413 0.00589 0.00183 -2.57621 D191 -0.54511 -0.00217 -0.00191 -0.01636 -0.01832 -0.56343 D192 -2.67316 0.00171 -0.00005 0.00022 0.00017 -2.67299 D193 1.51471 0.00128 -0.00016 0.00258 0.00249 1.51720 D194 -0.61129 -0.00109 0.00508 -0.00388 0.00119 -0.61010 D195 -2.67121 -0.00082 0.00275 0.00011 0.00287 -2.66834 D196 1.60283 0.00084 0.00266 0.00575 0.00840 1.61123 D197 2.43968 -0.00047 -0.00338 -0.02911 -0.03252 2.40716 D198 -0.70695 -0.00114 -0.00601 -0.05634 -0.06237 -0.76932 D199 -1.76972 0.00055 -0.00120 -0.02371 -0.02492 -1.79464 D200 1.36685 -0.00011 -0.00384 -0.05095 -0.05478 1.31207 D201 0.21821 -0.00031 -0.00206 -0.03136 -0.03340 0.18481 D202 -2.92842 -0.00097 -0.00469 -0.05860 -0.06325 -2.99167 D203 1.58431 0.00007 0.00288 0.00528 0.00817 1.59248 D204 -0.50816 0.00001 0.00193 0.00890 0.01083 -0.49734 D205 -2.61557 0.00002 0.00235 0.00906 0.01141 -2.60416 D206 -0.52777 0.00049 0.00128 0.00819 0.00948 -0.51829 D207 -2.62025 0.00043 0.00032 0.01181 0.01214 -2.60811 D208 1.55554 0.00044 0.00074 0.01197 0.01272 1.56826 D209 -2.60193 0.00002 0.00247 0.00457 0.00704 -2.59490 D210 1.58878 -0.00005 0.00151 0.00818 0.00969 1.59847 D211 -0.51862 -0.00003 0.00193 0.00835 0.01027 -0.50835 D212 1.15987 0.00031 -0.00392 -0.00436 -0.00828 1.15159 D213 -0.97098 0.00037 -0.00488 -0.00372 -0.00861 -0.97958 D214 -2.99555 -0.00012 -0.00439 -0.00481 -0.00919 -3.00475 D215 0.87640 -0.00038 0.01192 0.00163 0.01356 0.88995 D216 3.01045 -0.00031 0.01133 0.00198 0.01332 3.02377 D217 -1.22628 -0.00012 0.01132 0.00163 0.01294 -1.21334 D218 -0.50937 -0.00122 -0.00109 -0.00477 -0.00584 -0.51521 D219 1.52725 -0.00025 0.00166 0.00555 0.00722 1.53447 D220 -2.73216 0.00085 0.00269 0.01477 0.01748 -2.71469 D221 1.57909 -0.00109 -0.00151 -0.00635 -0.00786 1.57124 D222 -2.66748 -0.00012 0.00124 0.00396 0.00521 -2.66228 D223 -0.64370 0.00098 0.00227 0.01319 0.01546 -0.62824 D224 -2.62136 -0.00090 -0.00061 -0.00713 -0.00773 -2.62909 D225 -0.58474 0.00007 0.00214 0.00319 0.00533 -0.57942 D226 1.43903 0.00117 0.00316 0.01242 0.01559 1.45462 D227 1.43759 0.00096 -0.01616 0.03151 0.01534 1.45292 D228 -2.71422 0.00076 -0.01642 0.03659 0.02017 -2.69405 D229 -0.64914 0.00094 -0.01489 0.03262 0.01773 -0.63141 D230 -1.04787 -0.00228 0.00071 -0.01250 -0.01174 -1.05961 D231 1.03747 0.00062 0.00173 -0.00092 0.00080 1.03828 D232 3.12397 0.00081 0.00196 0.00737 0.00923 3.13320 D233 -3.07402 -0.00241 -0.00203 -0.01981 -0.02178 -3.09580 D234 -0.98868 0.00049 -0.00101 -0.00823 -0.00924 -0.99792 D235 1.09781 0.00068 -0.00078 0.00006 -0.00081 1.09700 D236 1.17755 -0.00250 -0.00158 -0.02667 -0.02814 1.14941 D237 -3.02029 0.00040 -0.00056 -0.01509 -0.01560 -3.03589 D238 -0.93380 0.00059 -0.00033 -0.00680 -0.00717 -0.94097 D239 1.06503 0.00004 -0.00271 -0.01046 -0.01315 1.05188 D240 -1.13878 0.00055 0.00009 0.00353 0.00358 -1.13520 D241 3.09579 0.00036 -0.00061 -0.00383 -0.00443 3.09136 D242 0.00154 -0.00083 -0.00158 -0.03231 -0.03390 -0.03236 D243 -3.13507 -0.00018 0.00101 -0.00533 -0.00431 -3.13938 Item Value Threshold Converged? Maximum Force 0.008918 0.000450 NO RMS Force 0.001259 0.000300 NO Maximum Displacement 0.727910 0.001800 NO RMS Displacement 0.130570 0.001200 NO Predicted change in Energy=-2.483503D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 14:40:17 2014, MaxMem= 1048576000 cpu: 3.3 (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 -7.514629 0.634114 0.748474 2 6 0 -5.618465 -0.105924 -0.513895 3 6 0 -6.445600 0.106789 -1.783063 4 6 0 -7.880221 -0.376036 -1.508397 5 6 0 -8.353322 0.122911 -0.168764 6 1 0 -6.019943 -0.497251 -2.586009 7 1 0 -8.519728 0.037154 -2.300372 8 1 0 -9.410387 0.106612 0.072893 9 1 0 -5.693375 -1.142762 -0.176145 10 8 0 -6.161637 0.747079 0.547880 11 8 0 -4.310306 0.284128 -0.729414 12 8 0 -6.420967 1.451540 -2.221933 13 1 0 -6.599891 2.015918 -1.452100 14 8 0 -7.849311 -1.807016 -1.583744 15 1 0 -8.697541 -2.144246 -1.255144 16 6 0 -8.068385 1.199296 2.037673 17 8 0 -7.368444 1.153987 3.184519 18 8 0 -9.206614 1.609362 2.068300 19 6 0 -6.140162 0.427975 3.373857 20 1 0 -6.200533 -0.572134 2.932459 21 1 0 -5.291741 0.975313 2.969132 22 1 0 -6.043975 0.337158 4.456403 23 6 0 -2.264910 -1.035069 -0.598311 24 6 0 -0.930119 0.859652 -1.107998 25 6 0 -1.839355 1.805326 -0.293971 26 6 0 -2.602908 1.026209 0.788992 27 6 0 -3.295449 -0.203044 0.171149 28 1 0 -1.501551 -1.388556 0.110031 29 1 0 -2.576690 2.207328 -1.004995 30 1 0 -1.876580 0.690315 1.534495 31 1 0 -3.751552 -0.806006 0.961146 32 1 0 -0.549590 1.369567 -1.999513 33 8 0 -1.633690 -0.254073 -1.615594 34 8 0 0.156995 0.482267 -0.287971 35 8 0 -1.110710 2.843794 0.331072 36 1 0 -0.377774 3.102729 -0.252774 37 8 0 -3.528494 1.835183 1.488480 38 1 0 -4.292451 1.962506 0.898853 39 6 0 -2.857404 -2.289865 -1.230353 40 8 0 -2.087234 -2.767891 -2.215381 41 8 0 -3.888327 -2.809492 -0.856870 42 6 0 -2.569252 -3.970934 -2.845143 43 1 0 -2.626545 -4.784430 -2.118451 44 1 0 -3.559376 -3.804721 -3.274531 45 1 0 -1.844973 -4.201025 -3.625071 46 6 0 2.560454 0.667962 -0.480943 47 6 0 3.667873 -1.205895 0.439775 48 6 0 2.883364 -2.027505 -0.625214 49 6 0 1.413945 -1.586000 -0.607483 50 6 0 1.288312 -0.067982 -0.957234 51 1 0 3.328214 0.577833 -1.258828 52 1 0 2.931309 -3.082538 -0.331101 53 1 0 0.852004 -2.168409 -1.339698 54 1 0 1.188248 0.049843 -2.038622 55 1 0 3.674158 -1.719214 1.402290 56 8 0 3.041843 0.046858 0.719328 57 8 0 4.983379 -0.989959 -0.005701 58 8 0 3.377642 -1.844355 -1.937549 59 1 0 4.257413 -2.261506 -1.960519 60 8 0 0.856398 -1.889499 0.669288 61 1 0 0.972947 -1.104576 1.228889 62 6 0 2.329380 2.158011 -0.260272 63 8 0 3.011690 2.639223 0.784948 64 8 0 1.656968 2.838956 -1.007173 65 6 0 2.793534 4.037031 1.076810 66 1 0 3.110117 4.656091 0.234786 67 1 0 1.735113 4.210868 1.280166 68 1 0 3.394502 4.243230 1.960719 69 6 0 7.336352 -1.513046 0.230825 70 6 0 7.393750 0.804210 -0.465192 71 6 0 6.606969 1.322801 0.767944 72 6 0 6.218232 0.183954 1.730260 73 6 0 6.029817 -1.131577 0.959392 74 1 0 7.951366 -2.106492 0.915326 75 1 0 5.690076 1.806510 0.411189 76 1 0 7.054792 0.055092 2.424768 77 1 0 5.763214 -1.925148 1.663886 78 1 0 6.718470 0.565032 -1.292215 79 8 0 8.144771 -0.380864 -0.105718 80 8 0 8.300190 1.737398 -0.929446 81 1 0 8.814517 2.009753 -0.145118 82 8 0 7.403919 2.250570 1.503915 83 1 0 7.313314 3.118626 1.080363 84 8 0 5.091759 0.495439 2.519001 85 1 0 4.334175 0.662703 1.924569 86 6 0 7.097189 -2.375464 -1.030861 87 8 0 7.858289 -2.017017 -2.070457 88 8 0 6.327516 -3.308090 -1.070534 89 1 0 8.385509 -1.241202 -1.774648 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1301781 0.0228269 0.0209841 Leave Link 202 at Sat Mar 29 14:40:17 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 7745.8781849398 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 Sat Mar 29 14:40:17 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= 711 711 711 717 719 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 14:40:20 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 Sat Mar 29 14:40:20 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= 0.016574 -0.002893 -0.004567 Rot= 1.000000 0.000695 0.000404 -0.000462 Ang= 0.11 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= -2856.87500264200 Leave Link 401 at Sat Mar 29 14:40:25 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= 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= -2856.89066940436 DIIS: error= 4.41D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.89066940436 IErMin= 1 ErrMin= 4.41D-03 ErrMax= 4.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-02 BMatP= 4.19D-02 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.41D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.377 Goal= None Shift= 0.000 GapD= 1.377 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.18D-04 MaxDP=4.44D-02 OVMax= 5.66D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.18D-04 CP: 9.99D-01 E= -2856.96620770524 Delta-E= -0.075538300887 Rises=F Damp=F DIIS: error= 1.63D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96620770524 IErMin= 2 ErrMin= 1.63D-03 ErrMax= 1.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-03 BMatP= 4.19D-02 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.63D-02 Coeff-Com: -0.199D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.196D-01 0.102D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=1.74D-02 DE=-7.55D-02 OVMax= 2.27D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.14D-04 CP: 9.99D-01 1.05D+00 E= -2856.96401388512 Delta-E= 0.002193820121 Rises=F Damp=F DIIS: error= 3.50D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96620770524 IErMin= 2 ErrMin= 1.63D-03 ErrMax= 3.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-03 BMatP= 1.64D-03 IDIUse=3 WtCom= 1.45D-01 WtEn= 8.55D-01 Coeff-Com: -0.496D-01 0.688D+00 0.362D+00 Coeff-En: 0.000D+00 0.695D+00 0.305D+00 Coeff: -0.718D-02 0.694D+00 0.313D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.93D-05 MaxDP=1.23D-02 DE= 2.19D-03 OVMax= 1.28D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.23D-05 CP: 9.99D-01 1.07D+00 4.30D-01 E= -2856.96789096852 Delta-E= -0.003877083396 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96789096852 IErMin= 4 ErrMin= 1.19D-04 ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-05 BMatP= 1.64D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: -0.192D-01 0.205D+00 0.952D-01 0.719D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.192D-01 0.204D+00 0.951D-01 0.720D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=1.15D-03 DE=-3.88D-03 OVMax= 1.09D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 9.82D-06 CP: 9.99D-01 1.08D+00 4.12D-01 8.73D-01 E= -2856.96790933681 Delta-E= -0.000018368295 Rises=F Damp=F DIIS: error= 9.55D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96790933681 IErMin= 5 ErrMin= 9.55D-05 ErrMax= 9.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 3.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D-02 0.510D-01 0.197D-01 0.438D+00 0.498D+00 Coeff: -0.625D-02 0.510D-01 0.197D-01 0.438D+00 0.498D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.79D-06 MaxDP=5.34D-04 DE=-1.84D-05 OVMax= 5.06D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96796427576 Delta-E= -0.000054938942 Rises=F Damp=F DIIS: error= 6.63D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96796427576 IErMin= 1 ErrMin= 6.63D-05 ErrMax= 6.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-06 BMatP= 7.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.79D-06 MaxDP=5.34D-04 DE=-5.49D-05 OVMax= 2.99D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.27D-05 CP: 1.00D+00 E= -2856.96796932849 Delta-E= -0.000005052729 Rises=F Damp=F DIIS: error= 2.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96796932849 IErMin= 2 ErrMin= 2.80D-05 ErrMax= 2.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 7.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D+00 0.726D+00 Coeff: 0.274D+00 0.726D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.07D-06 MaxDP=3.04D-04 DE=-5.05D-06 OVMax= 3.43D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.07D-06 CP: 1.00D+00 9.96D-01 E= -2856.96796878929 Delta-E= 0.000000539194 Rises=F Damp=F DIIS: error= 3.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96796932849 IErMin= 2 ErrMin= 2.80D-05 ErrMax= 3.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-06 BMatP= 2.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.571D-02 0.536D+00 0.458D+00 Coeff: 0.571D-02 0.536D+00 0.458D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=2.11D-04 DE= 5.39D-07 OVMax= 2.33D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.53D-07 CP: 1.00D+00 1.01D+00 4.79D-01 E= -2856.96797089033 Delta-E= -0.000002101038 Rises=F Damp=F DIIS: error= 8.25D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96797089033 IErMin= 4 ErrMin= 8.25D-06 ErrMax= 8.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 2.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-02 0.326D+00 0.296D+00 0.382D+00 Coeff: -0.410D-02 0.326D+00 0.296D+00 0.382D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.42D-07 MaxDP=3.17D-05 DE=-2.10D-06 OVMax= 6.10D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 1.01D+00 4.85D-01 4.45D-01 E= -2856.96797096645 Delta-E= -0.000000076119 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96797096645 IErMin= 5 ErrMin= 1.15D-06 ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 1.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-02 0.142D+00 0.131D+00 0.206D+00 0.523D+00 Coeff: -0.259D-02 0.142D+00 0.131D+00 0.206D+00 0.523D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.67D-08 MaxDP=5.71D-06 DE=-7.61D-08 OVMax= 1.09D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.94D-08 CP: 1.00D+00 1.01D+00 4.82D-01 4.61D-01 7.17D-01 E= -2856.96797096859 Delta-E= -0.000000002141 Rises=F Damp=F DIIS: error= 3.02D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96797096859 IErMin= 6 ErrMin= 3.02D-07 ErrMax= 3.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 2.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.831D-03 0.371D-01 0.345D-01 0.614D-01 0.234D+00 0.634D+00 Coeff: -0.831D-03 0.371D-01 0.345D-01 0.614D-01 0.234D+00 0.634D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=1.89D-06 DE=-2.14D-09 OVMax= 3.48D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.54D-08 CP: 1.00D+00 1.01D+00 4.82D-01 4.65D-01 7.54D-01 CP: 8.76D-01 E= -2856.96797096838 Delta-E= 0.000000000211 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96797096859 IErMin= 7 ErrMin= 2.39D-07 ErrMax= 2.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-11 BMatP= 1.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-03 0.336D-02 0.340D-02 0.960D-02 0.724D-01 0.402D+00 Coeff-Com: 0.510D+00 Coeff: -0.162D-03 0.336D-02 0.340D-02 0.960D-02 0.724D-01 0.402D+00 Coeff: 0.510D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=9.23D-09 MaxDP=1.39D-06 DE= 2.11D-10 OVMax= 2.11D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.28D-09 CP: 1.00D+00 1.01D+00 4.82D-01 4.68D-01 7.66D-01 CP: 9.15D-01 6.05D-01 E= -2856.96797096832 Delta-E= 0.000000000062 Rises=F Damp=F DIIS: error= 9.30D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -2856.96797096859 IErMin= 8 ErrMin= 9.30D-08 ErrMax= 9.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-12 BMatP= 4.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.485D-04-0.456D-02-0.406D-02-0.514D-02 0.226D-02 0.137D+00 Coeff-Com: 0.326D+00 0.549D+00 Coeff: 0.485D-04-0.456D-02-0.406D-02-0.514D-02 0.226D-02 0.137D+00 Coeff: 0.326D+00 0.549D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.36D-09 MaxDP=3.94D-07 DE= 6.18D-11 OVMax= 5.56D-07 SCF Done: E(RB3LYP) = -2856.96797097 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0086 KE= 2.832541016460D+03 PE=-2.218421008216D+04 EE= 8.748822909789D+03 Leave Link 502 at Sat Mar 29 14:43:50 2014, MaxMem= 1048576000 cpu: 1635.4 (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 Sat Mar 29 14:43:51 2014, MaxMem= 1048576000 cpu: 4.5 (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 Sat Mar 29 14:43:51 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 Sat Mar 29 14:44:47 2014, MaxMem= 1048576000 cpu: 442.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.54061268D+00-3.63395553D-01-1.75751465D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001315505 0.003449191 -0.001174190 2 6 0.000915148 0.000400586 -0.001500405 3 6 -0.000412174 0.000232569 0.000336339 4 6 0.000676132 -0.000289184 0.001391929 5 6 -0.000451308 -0.000101720 -0.000060206 6 1 0.000579036 -0.000609063 -0.000386558 7 1 -0.000684042 0.000198616 -0.000464462 8 1 -0.000211349 0.000033765 -0.000002921 9 1 -0.000441845 -0.001542276 0.000400229 10 8 0.001457594 -0.000041863 0.001232331 11 8 0.000169420 -0.000601950 -0.000035826 12 8 0.000277855 -0.000336846 0.000769754 13 1 -0.000097129 0.000212715 -0.000059019 14 8 -0.000106371 0.000113581 -0.000276388 15 1 0.000098160 -0.000049071 0.000298276 16 6 -0.003483718 -0.011543275 0.002507522 17 8 0.002686930 0.003503997 -0.000678963 18 8 -0.001590369 0.005276191 -0.001663026 19 6 -0.001756802 -0.000683003 -0.000607800 20 1 0.000497184 0.000412558 -0.000349405 21 1 0.002209238 0.000119810 -0.001516329 22 1 0.000138797 -0.000426524 0.000659622 23 6 0.000459442 -0.000289289 -0.000892560 24 6 0.000367656 0.000628661 -0.001145022 25 6 0.000367702 -0.000686266 0.000390925 26 6 -0.000250475 -0.000133023 0.001077012 27 6 0.000124016 0.001320669 -0.000033386 28 1 0.000706501 0.000302111 0.001697170 29 1 -0.000023856 0.000386038 -0.000520620 30 1 0.000574799 -0.000441666 0.000699770 31 1 -0.000352163 -0.000554308 0.000229823 32 1 -0.000065102 0.000614475 -0.000662379 33 8 0.000286207 -0.000244897 0.001041515 34 8 0.000722814 -0.000179085 0.000815948 35 8 0.000844645 0.000007137 -0.000075215 36 1 -0.000108557 -0.000318108 -0.000969492 37 8 0.000103489 0.000240421 -0.000721575 38 1 -0.000362839 0.000060064 0.000504947 39 6 -0.002507065 0.003469114 -0.003436068 40 8 0.000911676 -0.000942497 0.000281303 41 8 -0.000276201 -0.000733365 0.002109589 42 6 -0.000047568 0.000126558 0.000334699 43 1 -0.000018907 -0.000340972 0.000314106 44 1 -0.000416442 0.000227227 -0.000102379 45 1 0.000546783 0.000108297 -0.000297689 46 6 -0.001284403 0.000911616 0.001009194 47 6 0.001975691 -0.001568499 0.001304387 48 6 -0.000035518 0.001667162 0.000515880 49 6 -0.000294710 0.001288456 0.001046658 50 6 -0.001026014 -0.000757083 0.001052428 51 1 0.000091649 -0.000146392 -0.001012584 52 1 0.000275659 -0.000695016 0.000298249 53 1 -0.000600125 -0.000425157 -0.000646097 54 1 -0.000071850 0.000228640 -0.000755072 55 1 -0.000756214 -0.001223317 0.000449453 56 8 -0.003183094 0.001144604 -0.003197720 57 8 -0.001089472 -0.003940466 -0.004555005 58 8 0.001938668 -0.000861250 0.000730462 59 1 0.000484481 0.001489289 -0.000750186 60 8 0.000112371 0.000229116 -0.000679892 61 1 -0.000604158 -0.000099842 0.000152972 62 6 0.002898200 -0.001392689 -0.000016589 63 8 -0.001767594 -0.000648783 0.000920358 64 8 -0.002966840 0.000526722 -0.001015965 65 6 0.000247396 0.000325377 0.000027584 66 1 0.000052159 0.000045759 -0.000379755 67 1 -0.000379392 0.000077528 0.000262342 68 1 0.000306084 -0.000177881 0.000448102 69 6 -0.001790537 0.001023891 -0.000766832 70 6 0.000775405 0.001299665 0.001385678 71 6 -0.000239046 -0.000192035 0.000224031 72 6 -0.000880008 0.000971100 0.000857595 73 6 0.001459169 0.001199618 0.000619484 74 1 -0.000222487 -0.000714166 0.000435119 75 1 0.000169012 0.000567109 -0.000309881 76 1 0.000607267 0.000050445 0.000617454 77 1 0.000220224 -0.001077030 0.000073294 78 1 -0.000816883 -0.000160164 -0.000515140 79 8 -0.000142049 0.000315743 -0.000018147 80 8 0.000651843 -0.000899070 -0.000357471 81 1 -0.000987997 0.000420166 0.000036761 82 8 0.001523634 -0.000011308 -0.001134749 83 1 -0.000841312 -0.000121931 0.000813587 84 8 0.003350265 -0.000326292 0.002044551 85 1 0.000001110 0.001426573 0.000743179 86 6 0.000131241 -0.001183246 0.001142128 87 8 -0.000295653 0.001103308 -0.001335957 88 8 -0.001596660 0.000711989 0.000732002 89 1 0.001228044 -0.000758358 0.000043182 ------------------------------------------------------------------- Cartesian Forces: Max 0.011543275 RMS 0.001341291 Leave Link 716 at Sat Mar 29 14:44:47 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 0.012528457 RMS 0.001640681 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 = .16407D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 DE= 7.13D-04 DEPred=-2.48D-03 R=-2.87D-01 Trust test=-2.87D-01 RLast= 3.88D-01 DXMaxT set to 3.57D-01 ITU= -1 0 0 1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56433. Iteration 1 RMS(Cart)= 0.07280276 RMS(Int)= 0.00095056 Iteration 2 RMS(Cart)= 0.00224037 RMS(Int)= 0.00006256 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00006256 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006256 ITry= 1 IFail=0 DXMaxC= 4.13D-01 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53960 -0.00025 -0.00020 0.00000 -0.00021 2.53939 R2 2.59353 -0.00057 -0.00159 0.00000 -0.00160 2.59193 R3 2.85849 -0.00218 -0.00368 0.00000 -0.00368 2.85482 R4 2.89084 -0.00064 -0.00127 0.00000 -0.00126 2.88958 R5 2.06553 0.00162 0.00170 0.00000 0.00170 2.06723 R6 2.77089 -0.00174 -0.00169 0.00000 -0.00168 2.76921 R7 2.61156 -0.00122 -0.00121 0.00000 -0.00121 2.61035 R8 2.90717 0.00081 0.00154 0.00000 0.00155 2.90872 R9 2.06212 0.00085 0.00062 0.00000 0.00062 2.06274 R10 2.67352 -0.00034 -0.00081 0.00000 -0.00081 2.67272 R11 2.84552 -0.00001 0.00129 0.00000 0.00128 2.84681 R12 2.07605 0.00081 0.00152 0.00000 0.00152 2.07757 R13 2.70854 -0.00007 -0.00106 0.00000 -0.00106 2.70748 R14 2.04933 0.00021 0.00012 0.00000 0.00012 2.04945 R15 2.72428 -0.00133 -0.00039 0.00000 -0.00039 2.72388 R16 1.83526 0.00010 0.00011 0.00000 0.00011 1.83536 R17 1.83332 0.00003 0.00008 0.00000 0.00008 1.83341 R18 2.54042 -0.00025 -0.00237 0.00000 -0.00237 2.53805 R19 2.28700 0.00324 0.00155 0.00000 0.00155 2.28855 R20 2.71991 0.00100 0.00087 0.00000 0.00087 2.72078 R21 2.06897 -0.00026 0.00068 0.00000 0.00068 2.06965 R22 2.05555 0.00234 0.00332 0.00000 0.00332 2.05887 R23 2.06093 0.00071 0.00040 0.00000 0.00040 2.06133 R24 2.89464 -0.00168 -0.00215 0.00000 -0.00215 2.89249 R25 2.07820 0.00149 0.00122 0.00000 0.00122 2.07942 R26 2.70122 -0.00054 0.00021 0.00000 0.00022 2.70144 R27 2.88147 -0.00055 -0.00154 0.00000 -0.00154 2.87992 R28 2.91756 -0.00166 -0.00039 0.00000 -0.00039 2.91718 R29 2.06976 0.00080 0.00135 0.00000 0.00135 2.07111 R30 2.66783 -0.00081 -0.00036 0.00000 -0.00036 2.66747 R31 2.67026 -0.00114 -0.00141 0.00000 -0.00141 2.66885 R32 2.90480 0.00044 0.00094 0.00000 0.00094 2.90575 R33 2.07941 0.00049 0.00141 0.00000 0.00141 2.08081 R34 2.67249 -0.00031 -0.00208 0.00000 -0.00208 2.67041 R35 2.91067 0.00011 -0.00019 0.00000 -0.00019 2.91048 R36 2.06677 0.00100 0.00097 0.00000 0.00097 2.06774 R37 2.67277 0.00024 0.00044 0.00000 0.00044 2.67320 R38 2.06637 0.00062 0.00069 0.00000 0.00069 2.06706 R39 2.69282 -0.00278 -0.00106 0.00000 -0.00106 2.69176 R40 1.83714 0.00041 0.00001 0.00000 0.00001 1.83715 R41 1.83945 -0.00002 0.00009 0.00000 0.00009 1.83955 R42 2.52966 0.00047 0.00035 0.00000 0.00035 2.53001 R43 2.29297 0.00120 0.00054 0.00000 0.00054 2.29351 R44 2.72295 -0.00023 0.00005 0.00000 0.00005 2.72300 R45 2.06417 0.00046 0.00037 0.00000 0.00037 2.06453 R46 2.06348 0.00045 0.00027 0.00000 0.00027 2.06375 R47 2.05782 0.00056 0.00040 0.00000 0.00040 2.05822 R48 2.91950 -0.00269 -0.00319 0.00000 -0.00319 2.91631 R49 2.07240 0.00079 0.00097 0.00000 0.00097 2.07337 R50 2.71105 0.00018 0.00189 0.00000 0.00188 2.71294 R51 2.87979 -0.00093 -0.00303 0.00000 -0.00303 2.87677 R52 2.94258 -0.00122 -0.00178 0.00000 -0.00178 2.94079 R53 2.06142 0.00097 0.00124 0.00000 0.00124 2.06266 R54 2.69871 0.00304 0.00261 0.00000 0.00261 2.70132 R55 2.65615 0.00086 -0.00157 0.00000 -0.00157 2.65458 R56 2.89963 0.00111 0.00083 0.00000 0.00083 2.90046 R57 2.07173 0.00076 0.00106 0.00000 0.00106 2.07279 R58 2.67253 0.00095 0.00118 0.00000 0.00118 2.67371 R59 2.95335 -0.00158 0.00207 0.00000 0.00208 2.95543 R60 2.06241 0.00097 0.00078 0.00000 0.00078 2.06320 R61 2.69451 -0.00031 -0.00102 0.00000 -0.00102 2.69349 R62 2.06430 0.00078 0.00101 0.00000 0.00101 2.06531 R63 2.70336 0.00490 0.00185 0.00000 0.00185 2.70521 R64 1.84046 -0.00018 0.00031 0.00000 0.00031 1.84078 R65 1.83492 -0.00007 0.00016 0.00000 0.00016 1.83508 R66 2.52800 0.00009 0.00038 0.00000 0.00038 2.52838 R67 2.29404 0.00256 0.00072 0.00000 0.00072 2.29476 R68 2.72975 0.00030 0.00017 0.00000 0.00017 2.72992 R69 2.06358 0.00033 0.00040 0.00000 0.00040 2.06398 R70 2.06303 0.00043 0.00018 0.00000 0.00018 2.06321 R71 2.05709 0.00050 0.00036 0.00000 0.00036 2.05745 R72 2.91738 -0.00280 -0.00319 0.00000 -0.00318 2.91420 R73 2.06920 0.00053 0.00048 0.00000 0.00048 2.06968 R74 2.70478 -0.00030 0.00043 0.00000 0.00043 2.70521 R75 2.92317 -0.00031 0.00088 0.00000 0.00088 2.92404 R76 2.93278 -0.00047 -0.00084 0.00000 -0.00084 2.93194 R77 2.06765 0.00093 0.00135 0.00000 0.00135 2.06901 R78 2.73694 -0.00030 0.00034 0.00000 0.00034 2.73728 R79 2.61029 -0.00043 0.00006 0.00000 0.00006 2.61035 R80 2.91174 0.00124 0.00071 0.00000 0.00071 2.91245 R81 2.07176 0.00021 0.00086 0.00000 0.00086 2.07263 R82 2.69744 0.00013 -0.00039 0.00000 -0.00039 2.69705 R83 2.90327 0.00526 0.00346 0.00000 0.00347 2.90674 R84 2.06904 0.00085 0.00113 0.00000 0.00113 2.07017 R85 2.66450 -0.00088 -0.00133 0.00000 -0.00133 2.66316 R86 2.06763 0.00077 0.00096 0.00000 0.00096 2.06859 R87 1.84563 -0.00037 -0.00094 0.00000 -0.00094 1.84469 R88 1.83326 -0.00039 0.00022 0.00000 0.00022 1.83347 R89 1.84697 -0.00021 0.00032 0.00000 0.00032 1.84729 R90 2.52723 0.00164 -0.00024 0.00000 -0.00024 2.52700 R91 2.28630 0.00044 0.00064 0.00000 0.00064 2.28694 R92 1.85862 0.00007 -0.00028 0.00000 -0.00028 1.85834 A1 2.14932 0.00134 0.00183 0.00000 0.00184 2.15116 A2 2.08905 0.00331 0.00675 0.00000 0.00675 2.09580 A3 2.04284 -0.00459 -0.00820 0.00000 -0.00819 2.03465 A4 1.92966 -0.00053 -0.00097 0.00000 -0.00096 1.92870 A5 1.89608 0.00019 -0.00601 0.00000 -0.00598 1.89011 A6 1.92110 0.00203 0.00598 0.00000 0.00598 1.92708 A7 1.87831 0.00026 0.00112 0.00000 0.00112 1.87943 A8 1.96145 0.00013 0.00533 0.00000 0.00535 1.96680 A9 1.87485 -0.00218 -0.00625 0.00000 -0.00627 1.86857 A10 1.88857 0.00008 -0.00495 0.00000 -0.00491 1.88366 A11 1.89926 -0.00023 0.00320 0.00000 0.00318 1.90244 A12 1.96072 -0.00025 -0.00178 0.00000 -0.00177 1.95894 A13 1.89801 0.00038 0.00608 0.00000 0.00606 1.90407 A14 1.94974 -0.00016 -0.00136 0.00000 -0.00135 1.94838 A15 1.86617 0.00019 -0.00067 0.00000 -0.00067 1.86550 A16 1.92606 -0.00002 -0.00246 0.00000 -0.00244 1.92362 A17 1.87140 0.00023 0.00244 0.00000 0.00244 1.87383 A18 1.85860 -0.00006 0.00063 0.00000 0.00062 1.85922 A19 1.91116 -0.00027 -0.00021 0.00000 -0.00022 1.91094 A20 1.96531 0.00014 0.00046 0.00000 0.00046 1.96577 A21 1.92853 0.00000 -0.00076 0.00000 -0.00075 1.92778 A22 2.13788 -0.00123 -0.00359 0.00000 -0.00358 2.13430 A23 2.05098 0.00064 0.00090 0.00000 0.00089 2.05187 A24 2.09384 0.00059 0.00275 0.00000 0.00275 2.09659 A25 2.00771 -0.00022 -0.00292 0.00000 -0.00289 2.00482 A26 2.06413 -0.00355 -0.00377 0.00000 -0.00377 2.06037 A27 1.87891 0.00036 -0.00047 0.00000 -0.00047 1.87845 A28 1.88639 0.00005 0.00048 0.00000 0.00048 1.88687 A29 2.12219 -0.00794 -0.01553 0.00000 -0.01475 2.10745 A30 2.08572 0.00343 0.00757 0.00000 0.00836 2.09408 A31 2.07090 0.00501 0.00985 0.00000 0.01063 2.08153 A32 2.18163 -0.00593 -0.00677 0.00000 -0.00677 2.17485 A33 1.93979 -0.00021 -0.00312 0.00000 -0.00312 1.93667 A34 1.94213 0.00106 0.00700 0.00000 0.00701 1.94914 A35 1.82125 0.00054 0.00016 0.00000 0.00016 1.82141 A36 1.93119 -0.00131 -0.00421 0.00000 -0.00421 1.92699 A37 1.90602 -0.00015 -0.00082 0.00000 -0.00082 1.90520 A38 1.92031 0.00017 0.00116 0.00000 0.00117 1.92148 A39 1.89445 -0.00037 0.00021 0.00000 0.00021 1.89466 A40 1.93672 0.00082 0.00016 0.00000 0.00016 1.93688 A41 1.97555 -0.00239 -0.00236 0.00000 -0.00236 1.97319 A42 1.90444 -0.00018 0.00017 0.00000 0.00017 1.90461 A43 1.84647 0.00146 0.00204 0.00000 0.00204 1.84851 A44 1.90309 0.00071 -0.00008 0.00000 -0.00008 1.90301 A45 1.92688 -0.00070 0.00038 0.00000 0.00038 1.92726 A46 1.95982 0.00094 -0.00411 0.00000 -0.00410 1.95572 A47 1.88672 -0.00128 0.00101 0.00000 0.00101 1.88773 A48 1.82117 0.00025 0.00206 0.00000 0.00205 1.82322 A49 1.90648 0.00159 0.00052 0.00000 0.00053 1.90701 A50 1.96208 -0.00072 0.00023 0.00000 0.00023 1.96231 A51 1.93214 -0.00003 0.00085 0.00000 0.00086 1.93300 A52 1.85220 -0.00010 -0.00289 0.00000 -0.00289 1.84930 A53 1.95992 -0.00108 -0.00018 0.00000 -0.00019 1.95973 A54 1.88343 0.00049 0.00044 0.00000 0.00044 1.88386 A55 1.89308 0.00085 0.00098 0.00000 0.00098 1.89406 A56 1.94181 -0.00009 0.00079 0.00000 0.00079 1.94260 A57 1.92330 -0.00045 -0.00016 0.00000 -0.00014 1.92316 A58 1.88180 0.00025 0.00189 0.00000 0.00189 1.88369 A59 1.96448 -0.00012 -0.00131 0.00000 -0.00131 1.96317 A60 1.90384 -0.00049 0.00154 0.00000 0.00154 1.90538 A61 1.93973 0.00087 -0.00253 0.00000 -0.00253 1.93720 A62 1.84747 -0.00007 0.00083 0.00000 0.00083 1.84830 A63 1.92130 -0.00167 -0.00149 0.00000 -0.00149 1.91980 A64 1.87277 0.00214 -0.00039 0.00000 -0.00039 1.87238 A65 1.92199 -0.00023 0.00008 0.00000 0.00008 1.92207 A66 1.90975 -0.00015 0.00341 0.00000 0.00342 1.91317 A67 1.92199 0.00029 -0.00058 0.00000 -0.00058 1.92141 A68 1.91540 -0.00035 -0.00100 0.00000 -0.00100 1.91440 A69 1.97710 -0.00103 -0.00171 0.00000 -0.00169 1.97542 A70 2.02792 -0.00097 -0.00127 0.00000 -0.00127 2.02664 A71 1.89504 -0.00164 -0.00039 0.00000 -0.00039 1.89465 A72 1.86382 0.00101 0.00061 0.00000 0.00061 1.86444 A73 1.95554 0.00044 -0.00048 0.00000 -0.00037 1.95516 A74 2.15912 -0.00137 -0.00019 0.00000 -0.00009 2.15903 A75 2.16807 0.00088 -0.00089 0.00000 -0.00079 2.16728 A76 2.01229 0.00018 0.00037 0.00000 0.00037 2.01265 A77 1.92685 0.00012 -0.00035 0.00000 -0.00035 1.92651 A78 1.92634 -0.00020 -0.00033 0.00000 -0.00033 1.92601 A79 1.84102 -0.00044 -0.00165 0.00000 -0.00165 1.83937 A80 1.90436 0.00012 0.00078 0.00000 0.00078 1.90514 A81 1.93265 0.00015 0.00061 0.00000 0.00062 1.93327 A82 1.93223 0.00023 0.00085 0.00000 0.00085 1.93309 A83 1.89509 -0.00009 0.00071 0.00000 0.00071 1.89581 A84 1.90498 0.00108 -0.00041 0.00000 -0.00041 1.90457 A85 1.96661 -0.00286 -0.00425 0.00000 -0.00426 1.96235 A86 1.89964 -0.00068 -0.00077 0.00000 -0.00077 1.89888 A87 1.86421 0.00179 0.00115 0.00000 0.00115 1.86536 A88 1.93162 0.00079 0.00362 0.00000 0.00362 1.93524 A89 1.93701 0.00018 -0.00095 0.00000 -0.00095 1.93606 A90 1.95615 -0.00191 -0.00118 0.00000 -0.00117 1.95497 A91 1.91328 -0.00658 -0.01522 0.00000 -0.01522 1.89806 A92 1.81583 0.00102 0.00673 0.00000 0.00675 1.82258 A93 1.92468 0.00210 0.00774 0.00000 0.00778 1.93246 A94 1.91511 0.00582 0.00416 0.00000 0.00421 1.91932 A95 1.89943 0.00164 0.00064 0.00000 0.00065 1.90007 A96 1.87785 -0.00054 0.00030 0.00000 0.00031 1.87816 A97 1.97169 -0.00196 -0.00567 0.00000 -0.00567 1.96602 A98 1.89197 -0.00057 0.00378 0.00000 0.00379 1.89576 A99 1.88405 0.00084 0.00384 0.00000 0.00383 1.88788 A100 1.93723 0.00065 -0.00255 0.00000 -0.00254 1.93469 A101 1.93251 -0.00033 -0.00123 0.00000 -0.00123 1.93128 A102 1.90898 0.00070 0.00289 0.00000 0.00289 1.91188 A103 1.90029 -0.00018 -0.00166 0.00000 -0.00165 1.89863 A104 1.90371 -0.00037 0.00243 0.00000 0.00243 1.90614 A105 1.95595 0.00053 -0.00197 0.00000 -0.00196 1.95399 A106 1.86067 -0.00032 -0.00031 0.00000 -0.00032 1.86035 A107 1.90181 -0.00232 -0.00493 0.00000 -0.00493 1.89687 A108 1.91111 0.00181 0.00119 0.00000 0.00119 1.91230 A109 1.92897 0.00011 -0.00008 0.00000 -0.00007 1.92890 A110 1.90446 0.00040 -0.00011 0.00000 -0.00010 1.90437 A111 1.90629 0.00021 -0.00063 0.00000 -0.00062 1.90567 A112 1.91099 -0.00023 0.00446 0.00000 0.00446 1.91545 A113 1.94239 0.00046 0.00008 0.00000 0.00009 1.94248 A114 2.04384 0.01253 0.00707 0.00000 0.00707 2.05091 A115 1.85681 0.00214 0.00342 0.00000 0.00342 1.86022 A116 1.87240 0.00079 0.00139 0.00000 0.00139 1.87379 A117 1.96874 -0.00048 0.00030 0.00000 0.00031 1.96904 A118 2.14523 -0.00053 -0.00118 0.00000 -0.00117 2.14406 A119 2.16694 0.00113 0.00139 0.00000 0.00140 2.16834 A120 2.01409 0.00162 0.00147 0.00000 0.00147 2.01556 A121 1.92729 -0.00015 -0.00108 0.00000 -0.00108 1.92621 A122 1.91574 0.00016 0.00136 0.00000 0.00136 1.91709 A123 1.83794 -0.00043 -0.00136 0.00000 -0.00136 1.83659 A124 1.91180 0.00014 -0.00008 0.00000 -0.00008 1.91172 A125 1.93765 0.00027 0.00072 0.00000 0.00072 1.93837 A126 1.93245 0.00000 0.00041 0.00000 0.00041 1.93287 A127 1.89046 0.00035 -0.00105 0.00000 -0.00105 1.88941 A128 1.97524 0.00149 0.00098 0.00000 0.00099 1.97623 A129 1.97342 -0.00414 -0.00541 0.00000 -0.00541 1.96801 A130 1.83222 -0.00062 0.00270 0.00000 0.00270 1.83492 A131 1.86979 0.00104 0.00028 0.00000 0.00029 1.87008 A132 1.91405 0.00209 0.00296 0.00000 0.00295 1.91700 A133 1.93986 0.00002 -0.00063 0.00000 -0.00063 1.93923 A134 1.91674 -0.00075 0.00003 0.00000 0.00002 1.91676 A135 1.95409 0.00052 0.00132 0.00000 0.00132 1.95541 A136 1.90580 0.00057 0.00090 0.00000 0.00091 1.90670 A137 1.87406 -0.00019 0.00014 0.00000 0.00014 1.87420 A138 1.87122 -0.00014 -0.00179 0.00000 -0.00179 1.86944 A139 1.95753 0.00068 -0.00218 0.00000 -0.00218 1.95535 A140 1.88900 0.00003 0.00110 0.00000 0.00110 1.89009 A141 1.92178 -0.00077 0.00054 0.00000 0.00054 1.92231 A142 1.89477 -0.00047 0.00170 0.00000 0.00170 1.89647 A143 1.87469 0.00040 -0.00061 0.00000 -0.00061 1.87408 A144 1.92617 0.00014 -0.00055 0.00000 -0.00055 1.92562 A145 1.92885 -0.00068 0.00111 0.00000 0.00113 1.92998 A146 1.86543 0.00120 -0.00262 0.00000 -0.00262 1.86281 A147 1.96888 -0.00144 0.00141 0.00000 0.00144 1.97031 A148 1.88725 -0.00130 -0.00541 0.00000 -0.00542 1.88183 A149 1.95181 0.00373 0.00834 0.00000 0.00835 1.96016 A150 1.85625 -0.00167 -0.00407 0.00000 -0.00408 1.85217 A151 1.90197 -0.00800 -0.01323 0.00000 -0.01323 1.88874 A152 1.92137 0.01022 0.01586 0.00000 0.01587 1.93724 A153 1.90492 -0.00053 -0.00085 0.00000 -0.00073 1.90419 A154 1.92259 -0.00153 -0.00114 0.00000 -0.00116 1.92143 A155 1.90801 0.00055 -0.00555 0.00000 -0.00553 1.90248 A156 1.90483 -0.00074 0.00444 0.00000 0.00447 1.90930 A157 1.99623 0.00075 -0.00223 0.00000 -0.00222 1.99401 A158 1.83803 -0.00053 -0.00171 0.00000 -0.00171 1.83632 A159 1.88003 -0.00002 -0.00110 0.00000 -0.00110 1.87893 A160 1.89320 0.00155 0.00234 0.00000 0.00234 1.89554 A161 1.97862 0.00160 0.00217 0.00000 0.00220 1.98083 A162 2.15901 -0.00213 -0.00056 0.00000 -0.00053 2.15848 A163 2.14500 0.00055 -0.00130 0.00000 -0.00127 2.14374 A164 1.85739 0.00086 -0.00111 0.00000 -0.00111 1.85628 D1 0.00053 -0.00011 0.00175 0.00000 0.00175 0.00228 D2 -3.10745 -0.00028 -0.00046 0.00000 -0.00046 -3.10790 D3 3.07252 0.00067 0.00895 0.00000 0.00893 3.08145 D4 -0.03545 0.00051 0.00674 0.00000 0.00672 -0.02873 D5 -0.33798 0.00038 -0.00518 0.00000 -0.00518 -0.34317 D6 2.87149 -0.00067 -0.01264 0.00000 -0.01267 2.85882 D7 2.60213 0.00268 0.02171 0.00000 0.02171 2.62384 D8 -0.43780 -0.00339 -0.06332 0.00000 -0.06334 -0.50113 D9 -0.60488 0.00362 0.02875 0.00000 0.02877 -0.57611 D10 2.63837 -0.00245 -0.05628 0.00000 -0.05628 2.58209 D11 0.93727 0.00009 -0.01846 0.00000 -0.01846 0.91881 D12 -1.12231 -0.00028 -0.02469 0.00000 -0.02469 -1.14699 D13 3.09789 -0.00021 -0.02484 0.00000 -0.02484 3.07305 D14 -1.12020 -0.00003 -0.01568 0.00000 -0.01568 -1.13588 D15 3.10341 -0.00040 -0.02190 0.00000 -0.02191 3.08151 D16 1.04042 -0.00034 -0.02206 0.00000 -0.02206 1.01836 D17 3.11463 0.00134 -0.00798 0.00000 -0.00799 3.10664 D18 1.05506 0.00096 -0.01421 0.00000 -0.01422 1.04084 D19 -1.00793 0.00103 -0.01436 0.00000 -0.01437 -1.02231 D20 0.89721 -0.00036 0.01177 0.00000 0.01179 0.90900 D21 -1.19257 0.00001 0.01563 0.00000 0.01562 -1.17695 D22 2.97484 0.00094 0.01218 0.00000 0.01217 2.98701 D23 -2.81436 -0.00074 -0.01877 0.00000 -0.01874 -2.83310 D24 -0.65538 0.00018 -0.01163 0.00000 -0.01165 -0.66703 D25 1.40733 -0.00081 -0.01119 0.00000 -0.01121 1.39612 D26 0.78370 0.00010 0.01226 0.00000 0.01227 0.79596 D27 2.86405 -0.00010 0.01208 0.00000 0.01208 2.87613 D28 -1.35442 -0.00002 0.01275 0.00000 0.01275 -1.34166 D29 2.84408 0.00008 0.01664 0.00000 0.01665 2.86073 D30 -1.35875 -0.00012 0.01645 0.00000 0.01646 -1.34229 D31 0.70597 -0.00004 0.01713 0.00000 0.01713 0.72310 D32 -1.38351 0.00046 0.01884 0.00000 0.01884 -1.36467 D33 0.69685 0.00027 0.01865 0.00000 0.01865 0.71550 D34 2.76156 0.00035 0.01933 0.00000 0.01932 2.78089 D35 -0.83356 -0.00009 0.00261 0.00000 0.00259 -0.83097 D36 1.29259 -0.00029 -0.00606 0.00000 -0.00604 1.28655 D37 -2.91599 0.00021 0.00015 0.00000 0.00015 -2.91585 D38 -0.24932 -0.00010 -0.00547 0.00000 -0.00547 -0.25479 D39 2.85786 0.00007 -0.00324 0.00000 -0.00325 2.85461 D40 -2.30536 -0.00020 -0.00686 0.00000 -0.00686 -2.31222 D41 0.80181 -0.00003 -0.00463 0.00000 -0.00463 0.79718 D42 1.82488 -0.00009 -0.00605 0.00000 -0.00605 1.81883 D43 -1.35113 0.00007 -0.00382 0.00000 -0.00382 -1.35495 D44 2.96173 -0.00026 -0.00438 0.00000 -0.00437 2.95735 D45 0.84854 -0.00027 -0.00203 0.00000 -0.00204 0.84650 D46 -1.29471 -0.00002 -0.00152 0.00000 -0.00152 -1.29623 D47 2.07448 -0.00040 -0.00940 0.00000 -0.00941 2.06508 D48 -2.13190 -0.00025 -0.00636 0.00000 -0.00636 -2.13826 D49 -0.04791 0.00047 -0.00775 0.00000 -0.00775 -0.05567 D50 -0.15657 -0.00277 -0.05113 0.00000 -0.05110 -0.20767 D51 2.88419 0.00317 0.03326 0.00000 0.03323 2.91742 D52 -0.76960 0.00032 -0.02414 0.00000 -0.02415 -0.79375 D53 1.39116 -0.00076 -0.02680 0.00000 -0.02679 1.36436 D54 -2.82178 0.00029 -0.02175 0.00000 -0.02175 -2.84353 D55 3.13625 0.00093 0.00651 0.00000 0.00651 -3.14042 D56 1.08221 -0.00060 0.00583 0.00000 0.00583 1.08804 D57 -1.02454 -0.00026 0.00526 0.00000 0.00526 -1.01928 D58 1.04365 0.00089 0.00607 0.00000 0.00607 1.04971 D59 -1.01039 -0.00064 0.00539 0.00000 0.00538 -1.00501 D60 -3.11714 -0.00030 0.00482 0.00000 0.00481 -3.11233 D61 -1.10259 0.00108 0.00777 0.00000 0.00778 -1.09482 D62 3.12655 -0.00045 0.00709 0.00000 0.00709 3.13364 D63 1.01980 -0.00011 0.00652 0.00000 0.00652 1.02633 D64 1.06546 0.00004 0.00370 0.00000 0.00370 1.06916 D65 -1.02118 0.00011 0.00323 0.00000 0.00323 -1.01795 D66 -3.03023 -0.00192 0.00074 0.00000 0.00074 -3.02948 D67 2.80036 0.00100 0.01142 0.00000 0.01142 2.81178 D68 -0.37274 -0.00052 -0.01779 0.00000 -0.01779 -0.39054 D69 -1.41052 0.00016 0.01167 0.00000 0.01167 -1.39885 D70 1.69956 -0.00137 -0.01754 0.00000 -0.01754 1.68202 D71 0.63563 0.00108 0.01293 0.00000 0.01293 0.64856 D72 -2.53748 -0.00044 -0.01628 0.00000 -0.01628 -2.55376 D73 2.93876 0.00058 0.00723 0.00000 0.00723 2.94599 D74 0.89951 0.00008 0.00792 0.00000 0.00792 0.90742 D75 -1.22569 0.00089 0.00897 0.00000 0.00897 -1.21672 D76 0.91441 0.00013 0.00695 0.00000 0.00695 0.92136 D77 -1.12484 -0.00037 0.00764 0.00000 0.00764 -1.11720 D78 3.03315 0.00044 0.00869 0.00000 0.00869 3.04184 D79 -1.26000 0.00133 0.00871 0.00000 0.00871 -1.25129 D80 2.98393 0.00083 0.00940 0.00000 0.00940 2.99333 D81 0.85873 0.00164 0.01045 0.00000 0.01045 0.86918 D82 -1.01212 0.00024 -0.00942 0.00000 -0.00942 -1.02154 D83 -3.09927 0.00042 -0.00898 0.00000 -0.00898 -3.10825 D84 1.12006 -0.00127 -0.01097 0.00000 -0.01097 1.10908 D85 -2.84062 0.00197 -0.01050 0.00000 -0.01049 -2.85111 D86 -0.74335 0.00129 -0.00912 0.00000 -0.00912 -0.75248 D87 1.26950 0.00218 -0.00614 0.00000 -0.00614 1.26336 D88 -0.88259 0.00058 0.00231 0.00000 0.00231 -0.88028 D89 1.19358 -0.00012 0.00523 0.00000 0.00523 1.19881 D90 -3.05852 -0.00012 0.00668 0.00000 0.00668 -3.05184 D91 1.13731 0.00072 -0.00044 0.00000 -0.00044 1.13687 D92 -3.06970 0.00002 0.00248 0.00000 0.00248 -3.06722 D93 -1.03862 0.00002 0.00393 0.00000 0.00393 -1.03469 D94 -3.04030 0.00139 0.00132 0.00000 0.00132 -3.03898 D95 -0.96412 0.00069 0.00424 0.00000 0.00424 -0.95988 D96 1.06696 0.00068 0.00569 0.00000 0.00569 1.07265 D97 0.61098 -0.00009 -0.00518 0.00000 -0.00518 0.60580 D98 2.75193 -0.00025 -0.00354 0.00000 -0.00353 2.74840 D99 -1.46226 0.00082 -0.00192 0.00000 -0.00192 -1.46418 D100 -1.15200 0.00047 -0.00833 0.00000 -0.00833 -1.16033 D101 0.93222 -0.00037 -0.00844 0.00000 -0.00844 0.92378 D102 3.04297 -0.00033 -0.00763 0.00000 -0.00763 3.03534 D103 3.06851 0.00073 -0.01148 0.00000 -0.01148 3.05703 D104 -1.13046 -0.00011 -0.01159 0.00000 -0.01159 -1.14205 D105 0.98030 -0.00006 -0.01079 0.00000 -0.01079 0.96951 D106 1.03806 0.00062 -0.01196 0.00000 -0.01196 1.02611 D107 3.12228 -0.00023 -0.01207 0.00000 -0.01207 3.11021 D108 -1.05015 -0.00018 -0.01126 0.00000 -0.01126 -1.06141 D109 1.32632 0.00011 0.00775 0.00000 0.00776 1.33407 D110 -0.84057 0.00013 0.01084 0.00000 0.01084 -0.82973 D111 -2.90536 0.00030 0.00985 0.00000 0.00985 -2.89551 D112 2.26320 0.00074 0.01066 0.00000 0.01065 2.27385 D113 -1.93818 0.00092 0.00829 0.00000 0.00829 -1.92989 D114 0.16838 0.00188 0.01456 0.00000 0.01456 0.18295 D115 3.12105 -0.00080 -0.01704 0.00000 -0.01704 3.10401 D116 0.01116 0.00078 0.01231 0.00000 0.01232 0.02348 D117 -1.07557 -0.00003 -0.00089 0.00000 -0.00089 -1.07646 D118 1.03126 0.00006 -0.00036 0.00000 -0.00036 1.03090 D119 3.11905 -0.00002 -0.00047 0.00000 -0.00047 3.11858 D120 -2.71782 0.00129 -0.01005 0.00000 -0.01005 -2.72788 D121 1.47942 0.00023 -0.00852 0.00000 -0.00852 1.47090 D122 -0.60905 0.00014 -0.01352 0.00000 -0.01352 -0.62257 D123 1.49689 0.00154 -0.00931 0.00000 -0.00931 1.48758 D124 -0.58905 0.00048 -0.00778 0.00000 -0.00778 -0.59683 D125 -2.67752 0.00039 -0.01277 0.00000 -0.01277 -2.69030 D126 -0.65641 0.00172 -0.01073 0.00000 -0.01073 -0.66714 D127 -2.74236 0.00066 -0.00920 0.00000 -0.00920 -2.75155 D128 1.45236 0.00057 -0.01419 0.00000 -0.01419 1.43817 D129 1.29894 -0.00044 0.00146 0.00000 0.00147 1.30041 D130 -0.76668 -0.00056 0.00128 0.00000 0.00129 -0.76540 D131 -2.81030 -0.00278 -0.00175 0.00000 -0.00174 -2.81204 D132 2.50267 -0.00091 -0.01778 0.00000 -0.01779 2.48489 D133 -0.70871 0.00097 -0.00899 0.00000 -0.00899 -0.71770 D134 -1.70105 -0.00152 -0.01863 0.00000 -0.01863 -1.71968 D135 1.37075 0.00036 -0.00983 0.00000 -0.00983 1.36092 D136 0.36426 -0.00085 -0.01687 0.00000 -0.01688 0.34738 D137 -2.84713 0.00103 -0.00807 0.00000 -0.00808 -2.85521 D138 1.58794 0.00007 -0.00180 0.00000 -0.00178 1.58616 D139 -0.45863 0.00017 -0.00679 0.00000 -0.00678 -0.46541 D140 -2.60299 0.00100 -0.00014 0.00000 -0.00013 -2.60312 D141 -0.43395 -0.00012 -0.00884 0.00000 -0.00885 -0.44280 D142 -2.48051 -0.00002 -0.01384 0.00000 -0.01385 -2.49437 D143 1.65831 0.00081 -0.00719 0.00000 -0.00720 1.65111 D144 -2.56493 -0.00161 -0.00285 0.00000 -0.00284 -2.56778 D145 1.67169 -0.00151 -0.00785 0.00000 -0.00784 1.66384 D146 -0.47268 -0.00068 -0.00120 0.00000 -0.00119 -0.47387 D147 -0.71967 0.00109 0.00792 0.00000 0.00792 -0.71175 D148 -2.81378 0.00125 0.00554 0.00000 0.00554 -2.80824 D149 1.41027 -0.00450 -0.00930 0.00000 -0.00927 1.40099 D150 -2.41138 0.00299 0.02883 0.00000 0.02881 -2.38257 D151 -0.27372 0.00022 0.02255 0.00000 0.02259 -0.25113 D152 1.71649 0.00590 0.03759 0.00000 0.03757 1.75406 D153 1.05950 0.00026 0.00214 0.00000 0.00214 1.06164 D154 -3.12529 0.00004 0.00624 0.00000 0.00624 -3.11905 D155 -1.09836 -0.00006 0.00654 0.00000 0.00654 -1.09182 D156 3.09706 0.00020 0.00495 0.00000 0.00495 3.10202 D157 -1.08773 -0.00002 0.00905 0.00000 0.00906 -1.07867 D158 0.93921 -0.00012 0.00935 0.00000 0.00935 0.94856 D159 -1.08632 0.00114 0.00630 0.00000 0.00630 -1.08002 D160 1.01208 0.00092 0.01040 0.00000 0.01040 1.02248 D161 3.03901 0.00082 0.01070 0.00000 0.01070 3.04971 D162 1.19635 -0.00176 -0.01333 0.00000 -0.01334 1.18302 D163 -2.98577 -0.00035 -0.01347 0.00000 -0.01347 -2.99924 D164 -0.91462 -0.00016 -0.00798 0.00000 -0.00797 -0.92259 D165 -2.60714 0.00178 0.01211 0.00000 0.01210 -2.59504 D166 -0.52697 0.00028 0.00675 0.00000 0.00675 -0.52022 D167 1.55859 0.00065 0.00861 0.00000 0.00861 1.56720 D168 1.57450 0.00136 0.00773 0.00000 0.00773 1.58223 D169 -2.62851 -0.00014 0.00238 0.00000 0.00238 -2.62613 D170 -0.54295 0.00022 0.00423 0.00000 0.00424 -0.53871 D171 -0.48165 0.00168 0.00775 0.00000 0.00775 -0.47390 D172 1.59852 0.00018 0.00240 0.00000 0.00240 1.60092 D173 -2.59911 0.00054 0.00426 0.00000 0.00426 -2.59484 D174 1.60201 0.00001 0.00958 0.00000 0.00958 1.61158 D175 -0.54183 0.00021 0.01360 0.00000 0.01359 -0.52824 D176 -2.62347 0.00057 0.01195 0.00000 0.01195 -2.61152 D177 2.68491 -0.00396 -0.04055 0.00000 -0.04059 2.64431 D178 -1.48797 -0.00457 -0.04072 0.00000 -0.04069 -1.52866 D179 0.60235 0.00042 -0.02581 0.00000 -0.02581 0.57654 D180 -3.10174 0.00089 -0.00670 0.00000 -0.00670 -3.10844 D181 0.11066 -0.00094 -0.01553 0.00000 -0.01553 0.09514 D182 -1.07817 0.00007 -0.00296 0.00000 -0.00296 -1.08114 D183 1.03132 0.00025 -0.00288 0.00000 -0.00288 1.02844 D184 3.11207 0.00009 -0.00246 0.00000 -0.00246 3.10961 D185 -2.63285 0.00489 0.01394 0.00000 0.01395 -2.61890 D186 1.54077 -0.00170 0.00350 0.00000 0.00351 1.54428 D187 -0.55222 -0.00019 0.00220 0.00000 0.00218 -0.55004 D188 1.62635 0.00457 0.01071 0.00000 0.01072 1.63707 D189 -0.48321 -0.00202 0.00028 0.00000 0.00028 -0.48293 D190 -2.57621 -0.00051 -0.00103 0.00000 -0.00105 -2.57725 D191 -0.56343 0.00390 0.01034 0.00000 0.01035 -0.55308 D192 -2.67299 -0.00268 -0.00010 0.00000 -0.00010 -2.67308 D193 1.51720 -0.00117 -0.00140 0.00000 -0.00142 1.51578 D194 -0.61010 0.00194 -0.00067 0.00000 -0.00067 -0.61077 D195 -2.66834 0.00111 -0.00162 0.00000 -0.00162 -2.66996 D196 1.61123 -0.00074 -0.00474 0.00000 -0.00474 1.60649 D197 2.40716 0.00092 0.01835 0.00000 0.01836 2.42552 D198 -0.76932 0.00176 0.03520 0.00000 0.03520 -0.73412 D199 -1.79464 -0.00040 0.01406 0.00000 0.01407 -1.78057 D200 1.31207 0.00044 0.03091 0.00000 0.03091 1.34298 D201 0.18481 0.00044 0.01885 0.00000 0.01884 0.20365 D202 -2.99167 0.00128 0.03570 0.00000 0.03569 -2.95598 D203 1.59248 -0.00056 -0.00461 0.00000 -0.00462 1.58787 D204 -0.49734 -0.00041 -0.00611 0.00000 -0.00611 -0.50345 D205 -2.60416 -0.00014 -0.00644 0.00000 -0.00644 -2.61060 D206 -0.51829 -0.00078 -0.00535 0.00000 -0.00536 -0.52365 D207 -2.60811 -0.00063 -0.00685 0.00000 -0.00685 -2.61496 D208 1.56826 -0.00036 -0.00718 0.00000 -0.00718 1.56108 D209 -2.59490 -0.00043 -0.00397 0.00000 -0.00397 -2.59887 D210 1.59847 -0.00029 -0.00547 0.00000 -0.00547 1.59300 D211 -0.50835 -0.00001 -0.00580 0.00000 -0.00580 -0.51415 D212 1.15159 -0.00024 0.00467 0.00000 0.00468 1.15626 D213 -0.97958 -0.00014 0.00486 0.00000 0.00486 -0.97473 D214 -3.00475 -0.00014 0.00519 0.00000 0.00519 -2.99956 D215 0.88995 -0.00088 -0.00765 0.00000 -0.00765 0.88230 D216 3.02377 -0.00067 -0.00752 0.00000 -0.00752 3.01626 D217 -1.21334 -0.00017 -0.00730 0.00000 -0.00730 -1.22064 D218 -0.51521 0.00136 0.00330 0.00000 0.00329 -0.51192 D219 1.53447 0.00013 -0.00407 0.00000 -0.00408 1.53039 D220 -2.71469 -0.00195 -0.00986 0.00000 -0.00987 -2.72455 D221 1.57124 0.00150 0.00443 0.00000 0.00443 1.57567 D222 -2.66228 0.00027 -0.00294 0.00000 -0.00294 -2.66521 D223 -0.62824 -0.00180 -0.00873 0.00000 -0.00873 -0.63697 D224 -2.62909 0.00164 0.00436 0.00000 0.00436 -2.62473 D225 -0.57942 0.00041 -0.00301 0.00000 -0.00301 -0.58242 D226 1.45462 -0.00167 -0.00880 0.00000 -0.00880 1.44582 D227 1.45292 0.00032 -0.00865 0.00000 -0.00865 1.44427 D228 -2.69405 0.00094 -0.01138 0.00000 -0.01138 -2.70544 D229 -0.63141 0.00069 -0.01000 0.00000 -0.01000 -0.64142 D230 -1.05961 0.00425 0.00662 0.00000 0.00661 -1.05300 D231 1.03828 -0.00014 -0.00045 0.00000 -0.00045 1.03783 D232 3.13320 -0.00087 -0.00521 0.00000 -0.00518 3.12801 D233 -3.09580 0.00394 0.01229 0.00000 0.01228 -3.08353 D234 -0.99792 -0.00044 0.00521 0.00000 0.00521 -0.99270 D235 1.09700 -0.00117 0.00046 0.00000 0.00048 1.09748 D236 1.14941 0.00465 0.01588 0.00000 0.01586 1.16526 D237 -3.03589 0.00027 0.00880 0.00000 0.00879 -3.02710 D238 -0.94097 -0.00046 0.00405 0.00000 0.00406 -0.93691 D239 1.05188 -0.00036 0.00742 0.00000 0.00741 1.05930 D240 -1.13520 -0.00129 -0.00202 0.00000 -0.00201 -1.13721 D241 3.09136 -0.00073 0.00250 0.00000 0.00250 3.09386 D242 -0.03236 0.00160 0.01913 0.00000 0.01913 -0.01322 D243 -3.13938 0.00083 0.00243 0.00000 0.00243 -3.13695 Item Value Threshold Converged? Maximum Force 0.012528 0.000450 NO RMS Force 0.001641 0.000300 NO Maximum Displacement 0.412750 0.001800 NO RMS Displacement 0.073697 0.001200 NO Predicted change in Energy=-1.039506D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 14:44:47 2014, MaxMem= 1048576000 cpu: 1.7 (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 -7.507364 0.569750 0.767071 2 6 0 -5.618837 -0.118289 -0.528763 3 6 0 -6.468799 0.097052 -1.781497 4 6 0 -7.884816 -0.431179 -1.489806 5 6 0 -8.350383 0.045985 -0.138881 6 1 0 -6.037579 -0.473679 -2.606000 7 1 0 -8.550490 -0.032944 -2.268894 8 1 0 -9.402265 0.001304 0.121386 9 1 0 -5.677328 -1.160137 -0.200409 10 8 0 -6.162009 0.717994 0.545014 11 8 0 -4.320601 0.298615 -0.749835 12 8 0 -6.490910 1.451837 -2.186992 13 1 0 -6.674556 1.991279 -1.400502 14 8 0 -7.812550 -1.859545 -1.575150 15 1 0 -8.643910 -2.224532 -1.233235 16 6 0 -8.039233 1.104078 2.076207 17 8 0 -7.283732 1.077635 3.186330 18 8 0 -9.164742 1.547063 2.136518 19 6 0 -6.048663 0.349442 3.317827 20 1 0 -6.146919 -0.664537 2.915738 21 1 0 -5.221253 0.870271 2.837041 22 1 0 -5.881150 0.293062 4.394221 23 6 0 -2.260005 -0.992304 -0.619571 24 6 0 -0.940851 0.910375 -1.133877 25 6 0 -1.861691 1.852053 -0.328696 26 6 0 -2.620146 1.073544 0.758985 27 6 0 -3.296023 -0.169067 0.149719 28 1 0 -1.491507 -1.337667 0.088226 29 1 0 -2.601274 2.239103 -1.046799 30 1 0 -1.894196 0.754380 1.512910 31 1 0 -3.740963 -0.773818 0.945199 32 1 0 -0.557492 1.420286 -2.025062 33 8 0 -1.638216 -0.207669 -1.640018 34 8 0 0.142328 0.540602 -0.306495 35 8 0 -1.146067 2.903025 0.287947 36 1 0 -0.412787 3.161998 -0.295457 37 8 0 -3.561221 1.878040 1.443273 38 1 0 -4.326611 1.982033 0.850853 39 6 0 -2.845286 -2.251312 -1.247976 40 8 0 -2.066863 -2.733298 -2.224803 41 8 0 -3.862539 -2.787424 -0.859670 42 6 0 -2.529965 -3.952985 -2.836545 43 1 0 -2.575152 -4.756105 -2.097273 44 1 0 -3.522131 -3.807969 -3.269251 45 1 0 -1.800416 -4.182495 -3.612017 46 6 0 2.541945 0.716706 -0.478795 47 6 0 3.628757 -1.156385 0.472744 48 6 0 2.863255 -1.975958 -0.606177 49 6 0 1.393141 -1.534957 -0.613977 50 6 0 1.274705 -0.016077 -0.967396 51 1 0 3.321606 0.616619 -1.244246 52 1 0 2.910370 -3.032598 -0.315621 53 1 0 0.840344 -2.119724 -1.351869 54 1 0 1.184469 0.105251 -2.049800 55 1 0 3.616281 -1.671300 1.435091 56 8 0 3.002659 0.101862 0.733940 57 8 0 4.947912 -0.953999 0.034375 58 8 0 3.387271 -1.787500 -1.906843 59 1 0 4.272791 -2.193329 -1.911305 60 8 0 0.817793 -1.833149 0.655524 61 1 0 0.917073 -1.043121 1.211404 62 6 0 2.309514 2.207577 -0.276970 63 8 0 2.958307 2.694494 0.787038 64 8 0 1.657119 2.882658 -1.047198 65 6 0 2.743641 4.097219 1.057576 66 1 0 3.099109 4.704187 0.222017 67 1 0 1.680269 4.285034 1.218805 68 1 0 3.313332 4.304508 1.961943 69 6 0 7.267481 -1.575826 0.236017 70 6 0 7.426083 0.737386 -0.452885 71 6 0 6.695690 1.291670 0.798713 72 6 0 6.268356 0.168363 1.763526 73 6 0 5.997523 -1.133922 0.991059 74 1 0 7.863086 -2.205464 0.905593 75 1 0 5.798856 1.827529 0.464819 76 1 0 7.115480 -0.010006 2.434835 77 1 0 5.709411 -1.921003 1.695159 78 1 0 6.719453 0.534491 -1.264211 79 8 0 8.125756 -0.484377 -0.112403 80 8 0 8.368145 1.623523 -0.938042 81 1 0 8.908654 1.871957 -0.164069 82 8 0 7.557526 2.169813 1.521937 83 1 0 7.511530 3.041697 1.098787 84 8 0 5.186289 0.536148 2.588117 85 1 0 4.419037 0.747053 2.020284 86 6 0 6.952633 -2.418754 -1.022791 87 8 0 7.720019 -2.113366 -2.074475 88 8 0 6.109098 -3.285894 -1.055916 89 1 0 8.315275 -1.387491 -1.781495 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1299395 0.0229069 0.0210802 Leave Link 202 at Sat Mar 29 14:44:47 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 7750.8612187450 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 Sat Mar 29 14:44:47 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= 716 716 716 716 721 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 14:44:50 2014, MaxMem= 1048576000 cpu: 20.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 14:44:50 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= 0.007167 -0.001397 -0.002055 Rot= 1.000000 0.000316 0.000177 -0.000190 Ang= 0.05 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.009403 0.001501 0.002521 Rot= 1.000000 -0.000382 -0.000227 0.000274 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.36D-01 Max alpha theta= 5.121 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 14:44:53 2014, MaxMem= 1048576000 cpu: 28.6 (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= 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= -2856.96959580671 DIIS: error= 2.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96959580671 IErMin= 1 ErrMin= 2.30D-04 ErrMax= 2.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-05 BMatP= 3.39D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 19.033 Goal= None Shift= 0.000 RMSDP=2.68D-05 MaxDP=1.56D-03 OVMax= 1.64D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.67D-05 CP: 1.00D+00 E= -2856.96958339789 Delta-E= 0.000012408818 Rises=F Damp=F DIIS: error= 2.55D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96959580671 IErMin= 1 ErrMin= 2.30D-04 ErrMax= 2.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-05 BMatP= 3.39D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 Coeff-Com: 0.515D+00 0.485D+00 Coeff-En: 0.650D+00 0.350D+00 Coeff: 0.516D+00 0.484D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.43D-06 MaxDP=1.38D-03 DE= 1.24D-05 OVMax= 1.69D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 8.07D-06 CP: 1.00D+00 9.11D-01 E= -2856.96960790374 Delta-E= -0.000024505853 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96960790374 IErMin= 3 ErrMin= 1.32D-04 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-06 BMatP= 3.39D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: 0.292D-01 0.321D+00 0.650D+00 Coeff-En: 0.000D+00 0.193D+00 0.807D+00 Coeff: 0.292D-01 0.321D+00 0.650D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.25D-06 MaxDP=5.89D-04 DE=-2.45D-05 OVMax= 8.07D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.96968037328 Delta-E= -0.000072469535 Rises=F Damp=F DIIS: error= 6.73D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96968037328 IErMin= 1 ErrMin= 6.73D-05 ErrMax= 6.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-06 BMatP= 7.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.25D-06 MaxDP=5.89D-04 DE=-7.25D-05 OVMax= 6.71D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.32D-05 CP: 1.00D+00 E= -2856.96968446932 Delta-E= -0.000004096046 Rises=F Damp=F DIIS: error= 6.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96968446932 IErMin= 1 ErrMin= 6.73D-05 ErrMax= 6.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-06 BMatP= 7.94D-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= 0.205 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=4.95D-04 DE=-4.10D-06 OVMax= 9.19D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.60D-06 CP: 1.00D+00 9.90D-01 E= -2856.96968491257 Delta-E= -0.000000443246 Rises=F Damp=F DIIS: error= 7.69D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96968491257 IErMin= 1 ErrMin= 6.73D-05 ErrMax= 7.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-06 BMatP= 4.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-02 0.479D+00 0.518D+00 Coeff: 0.342D-02 0.479D+00 0.518D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=2.97D-04 DE=-4.43D-07 OVMax= 5.04D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.90D-07 CP: 1.00D+00 1.00D+00 5.06D-01 E= -2856.96968745240 Delta-E= -0.000002539828 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96968745240 IErMin= 4 ErrMin= 1.29D-05 ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 3.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.538D-02 0.294D+00 0.332D+00 0.380D+00 Coeff: -0.538D-02 0.294D+00 0.332D+00 0.380D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=4.32D-05 DE=-2.54D-06 OVMax= 4.70D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.00D+00 1.00D+00 5.22D-01 4.57D-01 E= -2856.96968753006 Delta-E= -0.000000077660 Rises=F Damp=F DIIS: error= 6.64D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96968753006 IErMin= 5 ErrMin= 6.64D-07 ErrMax= 6.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-10 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-02 0.121D+00 0.139D+00 0.173D+00 0.569D+00 Coeff: -0.256D-02 0.121D+00 0.139D+00 0.173D+00 0.569D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.42D-08 MaxDP=5.66D-06 DE=-7.77D-08 OVMax= 3.52D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.86D-08 CP: 1.00D+00 1.00D+00 5.23D-01 4.71D-01 8.27D-01 E= -2856.96968752995 Delta-E= 0.000000000104 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -2856.96968753006 IErMin= 6 ErrMin= 2.00D-07 ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-11 BMatP= 8.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-03 0.131D-01 0.158D-01 0.241D-01 0.260D+00 0.687D+00 Coeff: -0.377D-03 0.131D-01 0.158D-01 0.241D-01 0.260D+00 0.687D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=1.54D-06 DE= 1.04D-10 OVMax= 1.29D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.70D-09 CP: 1.00D+00 1.00D+00 5.23D-01 4.71D-01 8.84D-01 CP: 7.74D-01 E= -2856.96968753028 Delta-E= -0.000000000333 Rises=F Damp=F DIIS: error= 7.44D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96968753028 IErMin= 7 ErrMin= 7.44D-08 ErrMax= 7.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-12 BMatP= 9.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-04-0.188D-02-0.184D-02 0.467D-03 0.888D-01 0.345D+00 Coeff-Com: 0.570D+00 Coeff: -0.154D-04-0.188D-02-0.184D-02 0.467D-03 0.888D-01 0.345D+00 Coeff: 0.570D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.69D-09 MaxDP=4.69D-07 DE=-3.33D-10 OVMax= 9.07D-07 SCF Done: E(RB3LYP) = -2856.96968753 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0086 KE= 2.832531523913D+03 PE=-2.219429051621D+04 EE= 8.753928086024D+03 Leave Link 502 at Sat Mar 29 14:47:43 2014, MaxMem= 1048576000 cpu: 1351.9 (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 Sat Mar 29 14:47:44 2014, MaxMem= 1048576000 cpu: 4.5 (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 Sat Mar 29 14:47:44 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 Sat Mar 29 14:48:39 2014, MaxMem= 1048576000 cpu: 437.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.79490562D+00-4.64377982D-01-1.74548411D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000878112 0.000518565 -0.000386928 2 6 0.000493913 0.000780793 -0.000982592 3 6 -0.000268751 0.000396305 0.000223945 4 6 -0.000059240 0.000287741 0.000492490 5 6 0.000393388 -0.000095619 -0.000100138 6 1 0.000160048 -0.000780430 -0.000165632 7 1 -0.000204626 0.000116807 -0.000197831 8 1 -0.000313155 -0.000038787 -0.000058515 9 1 0.000223394 -0.000899351 0.000279151 10 8 0.000320361 -0.000450178 0.000537842 11 8 0.000307737 -0.001097811 -0.000786977 12 8 0.000341444 -0.000178803 0.000267170 13 1 -0.000085290 0.000197043 -0.000156609 14 8 -0.000156439 -0.000157130 -0.000253034 15 1 0.000160189 -0.000027593 0.000248644 16 6 -0.000159557 -0.001671071 -0.000352581 17 8 0.001237736 0.002055960 0.000510664 18 8 -0.001023180 0.000485507 -0.000324616 19 6 -0.000651893 -0.001485975 0.000233222 20 1 0.000315775 0.000181111 -0.000173090 21 1 0.000332535 0.000535228 -0.000064427 22 1 0.000049295 -0.000467111 0.000540694 23 6 0.000157820 0.000420693 -0.001190677 24 6 -0.000169757 0.000722959 -0.001005172 25 6 0.000124351 -0.001054680 -0.000314836 26 6 -0.000224174 0.000210997 0.000510832 27 6 0.000090967 0.001039606 0.000133684 28 1 0.000266585 0.000032493 0.001112358 29 1 0.000084826 0.000338302 -0.000047467 30 1 0.000405321 -0.000311466 0.000313746 31 1 -0.000291016 -0.000498384 -0.000039162 32 1 -0.000236867 0.000339033 -0.000376032 33 8 0.000520743 -0.000478646 0.000811545 34 8 -0.000047846 0.000030062 0.000942072 35 8 0.001373918 0.000605010 0.000247136 36 1 -0.000102875 -0.000291258 -0.000890594 37 8 0.000592693 0.000263655 -0.000375966 38 1 -0.000221409 0.000099287 0.000377077 39 6 -0.000468142 0.000706391 -0.000963201 40 8 0.000265076 -0.000228103 -0.000330721 41 8 -0.000683971 0.000140037 0.001097598 42 6 0.000082696 0.000277360 0.000274106 43 1 -0.000036460 -0.000240546 0.000216110 44 1 -0.000311339 0.000087899 -0.000109892 45 1 0.000327068 -0.000006542 -0.000259069 46 6 0.000388147 -0.000406915 0.001252453 47 6 -0.000445971 -0.000072109 -0.000361961 48 6 0.000191302 0.000505003 -0.000394591 49 6 0.000176434 0.001556604 0.000145641 50 6 -0.000321569 -0.001176625 0.000488229 51 1 -0.000343151 -0.000017979 -0.000930848 52 1 -0.000061577 -0.000328461 0.000311061 53 1 -0.000343022 -0.000164468 -0.000627853 54 1 -0.000139598 -0.000186325 -0.000406344 55 1 -0.000179550 -0.000227007 0.000456232 56 8 0.000354619 0.000817185 -0.000813052 57 8 0.000746834 -0.000159671 -0.000176621 58 8 0.000005094 -0.000158669 0.000397647 59 1 -0.000013429 0.000219443 -0.000048431 60 8 -0.000293613 -0.000122535 0.000097168 61 1 -0.000312200 -0.000070182 -0.000089617 62 6 0.002265568 -0.001068444 0.001182134 63 8 -0.001173540 -0.000270807 0.000590028 64 8 -0.002404356 0.000642556 -0.000791167 65 6 0.000163526 -0.000137546 -0.000229902 66 1 0.000032301 0.000134685 -0.000196562 67 1 -0.000329098 0.000020307 0.000303379 68 1 0.000210230 0.000078982 0.000316284 69 6 0.000041522 0.000284299 -0.000266603 70 6 0.000855643 0.000989933 -0.000042242 71 6 -0.000396934 -0.000495878 0.000615469 72 6 -0.000251252 0.000361102 -0.000364190 73 6 -0.000118792 -0.000037833 -0.000613583 74 1 0.000271642 -0.000469424 0.000241686 75 1 -0.000093576 0.000325277 -0.000453078 76 1 0.000279978 0.000009963 0.000369266 77 1 -0.000143119 -0.000184288 0.000428467 78 1 -0.000412807 -0.000107513 -0.000138054 79 8 -0.000469944 -0.000926796 -0.000053434 80 8 -0.000039248 -0.000667661 -0.000148159 81 1 -0.000325643 0.000541950 0.000253563 82 8 0.001517360 -0.000018644 -0.001464600 83 1 -0.000937365 0.000051791 0.001060268 84 8 -0.000232274 -0.000318343 0.000040330 85 1 0.000188652 0.000029685 0.000002098 86 6 -0.000122122 0.000568159 0.000774710 87 8 0.000403648 0.000594237 -0.000141056 88 8 -0.000881970 -0.000412924 0.000330843 89 1 0.000659444 0.000066525 -0.000369336 ------------------------------------------------------------------- Cartesian Forces: Max 0.002404356 RMS 0.000567728 Leave Link 716 at Sat Mar 29 14:48:39 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 0.002609968 RMS 0.000572722 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 = .57272D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 10 9 11 ITU= 0 -1 0 0 1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.00340 0.00446 0.00488 0.00492 Eigenvalues --- 0.00505 0.00543 0.00574 0.00623 0.00659 Eigenvalues --- 0.00960 0.01009 0.01065 0.01068 0.01126 Eigenvalues --- 0.01184 0.01272 0.01279 0.01316 0.01337 Eigenvalues --- 0.01349 0.01400 0.01405 0.01429 0.01459 Eigenvalues --- 0.01484 0.01493 0.01516 0.01524 0.01529 Eigenvalues --- 0.01568 0.01574 0.01598 0.01634 0.01694 Eigenvalues --- 0.01833 0.01955 0.02165 0.02179 0.02211 Eigenvalues --- 0.02280 0.02515 0.02662 0.02772 0.02943 Eigenvalues --- 0.03099 0.03212 0.03561 0.03719 0.04126 Eigenvalues --- 0.04344 0.04383 0.04463 0.04483 0.04554 Eigenvalues --- 0.04623 0.04646 0.04834 0.04847 0.04880 Eigenvalues --- 0.04908 0.04973 0.04981 0.05043 0.05107 Eigenvalues --- 0.05212 0.05250 0.05402 0.05463 0.05541 Eigenvalues --- 0.05625 0.05746 0.05905 0.05942 0.06104 Eigenvalues --- 0.06323 0.06345 0.06523 0.06591 0.06708 Eigenvalues --- 0.06757 0.06830 0.06878 0.06985 0.07009 Eigenvalues --- 0.07102 0.07152 0.07214 0.07465 0.07480 Eigenvalues --- 0.07601 0.08241 0.08507 0.08808 0.09326 Eigenvalues --- 0.09345 0.09612 0.09699 0.10066 0.10235 Eigenvalues --- 0.10272 0.10487 0.10686 0.10721 0.10818 Eigenvalues --- 0.11197 0.11473 0.11760 0.11818 0.12433 Eigenvalues --- 0.13193 0.14547 0.14644 0.15350 0.15770 Eigenvalues --- 0.15894 0.15927 0.15982 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16008 0.16041 0.16053 0.16225 0.16369 Eigenvalues --- 0.16654 0.16815 0.17120 0.17379 0.17746 Eigenvalues --- 0.18716 0.18826 0.19245 0.19457 0.19517 Eigenvalues --- 0.19685 0.19745 0.20088 0.20496 0.20781 Eigenvalues --- 0.21435 0.22682 0.23113 0.23476 0.23946 Eigenvalues --- 0.24215 0.24837 0.24979 0.24987 0.24992 Eigenvalues --- 0.24999 0.25000 0.25000 0.25049 0.25260 Eigenvalues --- 0.25536 0.25803 0.26160 0.26491 0.26517 Eigenvalues --- 0.26660 0.27436 0.27516 0.27609 0.27660 Eigenvalues --- 0.27856 0.27891 0.28062 0.28382 0.28851 Eigenvalues --- 0.30056 0.30481 0.30496 0.30606 0.30681 Eigenvalues --- 0.30698 0.30726 0.30759 0.30791 0.30855 Eigenvalues --- 0.30930 0.30961 0.31016 0.31039 0.31090 Eigenvalues --- 0.31131 0.31152 0.31163 0.31218 0.31465 Eigenvalues --- 0.31503 0.31590 0.31706 0.31776 0.31848 Eigenvalues --- 0.31904 0.31929 0.31939 0.31946 0.32382 Eigenvalues --- 0.32668 0.33518 0.34210 0.35051 0.37049 Eigenvalues --- 0.38037 0.38235 0.38785 0.39709 0.40550 Eigenvalues --- 0.40695 0.40803 0.40842 0.41073 0.41966 Eigenvalues --- 0.42023 0.42144 0.42284 0.42811 0.42868 Eigenvalues --- 0.43158 0.43398 0.43712 0.43845 0.44076 Eigenvalues --- 0.44318 0.44466 0.44745 0.45622 0.46092 Eigenvalues --- 0.46894 0.51743 0.52261 0.52635 0.52893 Eigenvalues --- 0.53190 0.53247 0.53364 0.53604 0.53721 Eigenvalues --- 0.53758 0.53826 0.54016 0.54071 0.54186 Eigenvalues --- 0.54387 0.75831 0.89031 0.89651 0.89894 Eigenvalues --- 0.90221 RFO step: Lambda=-1.51471913D-03 EMin= 3.24081312D-03 Quartic linear search produced a step of -0.00289. Iteration 1 RMS(Cart)= 0.11904107 RMS(Int)= 0.00194628 Iteration 2 RMS(Cart)= 0.00513940 RMS(Int)= 0.00001021 Iteration 3 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000947 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000947 ITry= 1 IFail=0 DXMaxC= 6.25D-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 2.53939 -0.00005 0.00000 -0.00069 -0.00069 2.53870 R2 2.59193 0.00075 0.00000 0.00134 0.00134 2.59328 R3 2.85482 0.00015 -0.00001 -0.00020 -0.00020 2.85461 R4 2.88958 -0.00017 0.00000 0.00170 0.00169 2.89127 R5 2.06723 0.00093 0.00000 0.00271 0.00271 2.06994 R6 2.76921 0.00039 0.00000 0.00441 0.00441 2.77362 R7 2.61035 0.00003 0.00000 -0.00101 -0.00101 2.60934 R8 2.90872 0.00013 0.00000 0.00168 0.00168 2.91040 R9 2.06274 0.00060 0.00000 0.00224 0.00225 2.06499 R10 2.67272 -0.00002 0.00000 -0.00054 -0.00055 2.67217 R11 2.84681 -0.00027 0.00000 -0.00105 -0.00104 2.84576 R12 2.07757 0.00031 0.00000 0.00119 0.00119 2.07877 R13 2.70748 0.00018 0.00000 -0.00001 -0.00001 2.70747 R14 2.04945 0.00029 0.00000 0.00129 0.00129 2.05075 R15 2.72388 -0.00057 0.00000 -0.00037 -0.00037 2.72351 R16 1.83536 0.00000 0.00000 -0.00015 -0.00015 1.83521 R17 1.83341 -0.00004 0.00000 -0.00023 -0.00023 1.83318 R18 2.53805 0.00158 -0.00001 0.00269 0.00268 2.54073 R19 2.28855 0.00111 0.00000 0.00110 0.00111 2.28966 R20 2.72078 0.00073 0.00000 0.00150 0.00150 2.72228 R21 2.06965 -0.00013 0.00000 0.00061 0.00061 2.07026 R22 2.05887 0.00053 0.00001 0.00205 0.00205 2.06092 R23 2.06133 0.00057 0.00000 0.00205 0.00205 2.06338 R24 2.89249 -0.00067 0.00000 -0.00102 -0.00103 2.89146 R25 2.07942 0.00089 0.00000 0.00264 0.00264 2.08206 R26 2.70144 -0.00037 0.00000 -0.00093 -0.00093 2.70051 R27 2.87992 -0.00026 0.00000 -0.00082 -0.00083 2.87910 R28 2.91718 -0.00198 0.00000 -0.00286 -0.00286 2.91432 R29 2.07111 0.00038 0.00000 0.00193 0.00193 2.07304 R30 2.66747 -0.00062 0.00000 -0.00072 -0.00072 2.66676 R31 2.66885 -0.00065 0.00000 -0.00035 -0.00035 2.66849 R32 2.90575 0.00010 0.00000 -0.00060 -0.00060 2.90515 R33 2.08081 0.00009 0.00000 0.00080 0.00080 2.08162 R34 2.67041 0.00060 0.00000 0.00072 0.00071 2.67112 R35 2.91048 0.00084 0.00000 0.00218 0.00217 2.91265 R36 2.06774 0.00058 0.00000 0.00227 0.00227 2.07001 R37 2.67320 -0.00004 0.00000 -0.00037 -0.00037 2.67283 R38 2.06706 0.00037 0.00000 0.00173 0.00173 2.06879 R39 2.69176 -0.00171 0.00000 -0.00016 -0.00016 2.69159 R40 1.83715 0.00038 0.00000 0.00016 0.00016 1.83731 R41 1.83955 -0.00005 0.00000 -0.00004 -0.00004 1.83951 R42 2.53001 0.00040 0.00000 0.00052 0.00052 2.53053 R43 2.29351 0.00086 0.00000 0.00131 0.00132 2.29482 R44 2.72300 -0.00017 0.00000 -0.00030 -0.00030 2.72269 R45 2.06453 0.00032 0.00000 0.00133 0.00133 2.06586 R46 2.06375 0.00034 0.00000 0.00141 0.00141 2.06516 R47 2.05822 0.00041 0.00000 0.00170 0.00170 2.05992 R48 2.91631 -0.00115 -0.00001 0.00276 0.00276 2.91907 R49 2.07337 0.00041 0.00000 0.00158 0.00158 2.07495 R50 2.71294 -0.00113 0.00000 -0.00263 -0.00262 2.71032 R51 2.87677 -0.00024 -0.00001 -0.00134 -0.00135 2.87542 R52 2.94079 0.00031 0.00000 0.00080 0.00079 2.94158 R53 2.06266 0.00051 0.00000 0.00184 0.00184 2.06451 R54 2.70132 0.00007 0.00001 0.00025 0.00025 2.70157 R55 2.65458 0.00056 0.00000 0.00054 0.00053 2.65511 R56 2.90046 0.00042 0.00000 0.00036 0.00036 2.90082 R57 2.07279 0.00039 0.00000 0.00179 0.00179 2.07458 R58 2.67371 -0.00031 0.00000 -0.00146 -0.00146 2.67225 R59 2.95543 -0.00145 0.00000 -0.00723 -0.00722 2.94821 R60 2.06320 0.00069 0.00000 0.00271 0.00271 2.06591 R61 2.69349 0.00029 0.00000 0.00124 0.00124 2.69473 R62 2.06531 0.00039 0.00000 0.00163 0.00164 2.06695 R63 2.70521 -0.00015 0.00000 -0.00025 -0.00024 2.70497 R64 1.84078 -0.00010 0.00000 0.00018 0.00018 1.84095 R65 1.83508 -0.00014 0.00000 -0.00049 -0.00049 1.83459 R66 2.52838 0.00004 0.00000 -0.00203 -0.00203 2.52635 R67 2.29476 0.00215 0.00000 0.00242 0.00243 2.29718 R68 2.72992 0.00012 0.00000 0.00050 0.00050 2.73043 R69 2.06398 0.00023 0.00000 0.00108 0.00108 2.06506 R70 2.06321 0.00037 0.00000 0.00165 0.00165 2.06485 R71 2.05745 0.00039 0.00000 0.00167 0.00167 2.05913 R72 2.91420 -0.00034 -0.00001 0.00015 0.00014 2.91434 R73 2.06968 0.00056 0.00000 0.00242 0.00242 2.07210 R74 2.70521 -0.00040 0.00000 -0.00172 -0.00172 2.70349 R75 2.92404 -0.00094 0.00000 -0.00280 -0.00279 2.92125 R76 2.93194 -0.00007 0.00000 -0.00090 -0.00090 2.93104 R77 2.06901 0.00039 0.00000 0.00154 0.00155 2.07055 R78 2.73728 0.00059 0.00000 0.00249 0.00249 2.73977 R79 2.61035 -0.00037 0.00000 -0.00199 -0.00199 2.60837 R80 2.91245 0.00010 0.00000 0.00023 0.00023 2.91268 R81 2.07263 0.00037 0.00000 0.00146 0.00146 2.07409 R82 2.69705 0.00017 0.00000 0.00097 0.00097 2.69802 R83 2.90674 -0.00002 0.00001 0.00027 0.00028 2.90702 R84 2.07017 0.00044 0.00000 0.00191 0.00191 2.07208 R85 2.66316 -0.00002 0.00000 -0.00060 -0.00060 2.66256 R86 2.06859 0.00044 0.00000 0.00195 0.00195 2.07054 R87 1.84469 0.00016 0.00000 0.00062 0.00062 1.84531 R88 1.83347 -0.00037 0.00000 -0.00086 -0.00086 1.83262 R89 1.84729 -0.00014 0.00000 -0.00014 -0.00014 1.84715 R90 2.52700 0.00117 0.00000 0.00194 0.00194 2.52894 R91 2.28694 0.00090 0.00000 0.00162 0.00162 2.28856 R92 1.85834 0.00034 0.00000 0.00064 0.00064 1.85898 A1 2.15116 -0.00011 0.00000 0.00065 0.00063 2.15179 A2 2.09580 -0.00019 0.00002 0.00115 0.00117 2.09698 A3 2.03465 0.00031 -0.00002 -0.00203 -0.00204 2.03261 A4 1.92870 0.00007 0.00000 -0.00053 -0.00053 1.92818 A5 1.89011 0.00007 -0.00001 0.00372 0.00367 1.89378 A6 1.92708 -0.00026 0.00001 -0.00020 -0.00017 1.92691 A7 1.87943 -0.00024 0.00000 -0.00149 -0.00147 1.87795 A8 1.96680 0.00003 0.00001 0.00005 0.00005 1.96685 A9 1.86857 0.00035 -0.00001 -0.00143 -0.00143 1.86714 A10 1.88366 0.00016 -0.00001 0.00305 0.00301 1.88666 A11 1.90244 -0.00013 0.00001 -0.00311 -0.00309 1.89935 A12 1.95894 -0.00015 0.00000 0.00115 0.00113 1.96007 A13 1.90407 -0.00006 0.00001 -0.00263 -0.00261 1.90146 A14 1.94838 0.00005 0.00000 0.00231 0.00231 1.95070 A15 1.86550 0.00013 0.00000 -0.00110 -0.00111 1.86440 A16 1.92362 0.00015 -0.00001 0.00217 0.00215 1.92577 A17 1.87383 0.00003 0.00001 0.00193 0.00193 1.87576 A18 1.85922 -0.00007 0.00000 -0.00138 -0.00137 1.85785 A19 1.91094 -0.00003 0.00000 -0.00044 -0.00044 1.91050 A20 1.96577 -0.00012 0.00000 -0.00084 -0.00084 1.96493 A21 1.92778 0.00005 0.00000 -0.00128 -0.00129 1.92649 A22 2.13430 0.00011 -0.00001 0.00050 0.00048 2.13477 A23 2.05187 0.00008 0.00000 0.00050 0.00051 2.05238 A24 2.09659 -0.00019 0.00001 -0.00095 -0.00094 2.09565 A25 2.00482 -0.00004 -0.00001 0.00398 0.00394 2.00875 A26 2.06037 -0.00075 -0.00001 -0.00170 -0.00171 2.05866 A27 1.87845 0.00045 0.00000 0.00257 0.00257 1.88101 A28 1.88687 0.00006 0.00000 0.00066 0.00067 1.88754 A29 2.10745 0.00061 -0.00004 0.00014 0.00010 2.10754 A30 2.09408 -0.00070 0.00001 -0.00031 -0.00030 2.09378 A31 2.08153 0.00010 0.00002 0.00025 0.00027 2.08180 A32 2.17485 0.00012 -0.00002 -0.00618 -0.00620 2.16865 A33 1.93667 0.00035 -0.00001 0.00157 0.00156 1.93823 A34 1.94914 -0.00043 0.00002 -0.00615 -0.00613 1.94300 A35 1.82141 0.00033 0.00000 0.00262 0.00262 1.82403 A36 1.92699 -0.00006 -0.00001 0.00186 0.00185 1.92883 A37 1.90520 -0.00020 0.00000 -0.00023 -0.00024 1.90496 A38 1.92148 0.00003 0.00000 0.00044 0.00044 1.92192 A39 1.89466 -0.00028 0.00000 -0.00140 -0.00140 1.89326 A40 1.93688 0.00068 0.00000 0.00261 0.00259 1.93947 A41 1.97319 -0.00171 -0.00001 -0.00974 -0.00974 1.96345 A42 1.90461 -0.00009 0.00000 0.00256 0.00256 1.90717 A43 1.84851 0.00089 0.00000 0.00353 0.00351 1.85202 A44 1.90301 0.00054 0.00000 0.00279 0.00279 1.90580 A45 1.92726 -0.00078 0.00000 0.00063 0.00064 1.92790 A46 1.95572 0.00123 -0.00001 0.00126 0.00121 1.95693 A47 1.88773 -0.00159 0.00000 -0.00624 -0.00625 1.88147 A48 1.82322 0.00016 0.00000 0.00435 0.00436 1.82758 A49 1.90701 0.00140 0.00000 0.00770 0.00771 1.91472 A50 1.96231 -0.00032 0.00000 -0.00697 -0.00698 1.95534 A51 1.93300 -0.00002 0.00000 -0.00447 -0.00447 1.92853 A52 1.84930 0.00024 -0.00001 0.00386 0.00386 1.85316 A53 1.95973 -0.00137 0.00000 -0.00411 -0.00410 1.95563 A54 1.88386 0.00016 0.00000 0.00316 0.00317 1.88704 A55 1.89406 0.00109 0.00000 0.00311 0.00310 1.89716 A56 1.94260 -0.00009 0.00000 -0.00142 -0.00142 1.94118 A57 1.92316 -0.00027 0.00000 -0.00198 -0.00201 1.92115 A58 1.88369 0.00022 0.00000 -0.00161 -0.00161 1.88208 A59 1.96317 -0.00043 0.00000 0.00223 0.00223 1.96540 A60 1.90538 -0.00057 0.00000 -0.00353 -0.00353 1.90185 A61 1.93720 0.00115 -0.00001 0.00605 0.00605 1.94325 A62 1.84830 -0.00014 0.00000 -0.00157 -0.00156 1.84673 A63 1.91980 -0.00138 0.00000 -0.00969 -0.00971 1.91010 A64 1.87238 0.00211 0.00000 0.01168 0.01170 1.88408 A65 1.92207 -0.00027 0.00000 -0.00265 -0.00273 1.91934 A66 1.91317 -0.00055 0.00001 0.00155 0.00156 1.91472 A67 1.92141 0.00015 0.00000 -0.00321 -0.00323 1.91818 A68 1.91440 -0.00002 0.00000 0.00271 0.00271 1.91711 A69 1.97542 -0.00094 0.00000 -0.00184 -0.00184 1.97357 A70 2.02664 -0.00114 0.00000 0.00297 0.00296 2.02961 A71 1.89465 -0.00150 0.00000 -0.00375 -0.00375 1.89090 A72 1.86444 0.00077 0.00000 0.00531 0.00531 1.86975 A73 1.95516 0.00045 0.00000 0.00302 0.00302 1.95818 A74 2.15903 -0.00130 0.00000 -0.00496 -0.00496 2.15407 A75 2.16728 0.00085 0.00000 0.00197 0.00197 2.16925 A76 2.01265 0.00013 0.00000 0.00055 0.00055 2.01320 A77 1.92651 0.00006 0.00000 0.00002 0.00002 1.92653 A78 1.92601 -0.00006 0.00000 -0.00034 -0.00034 1.92567 A79 1.83937 -0.00015 0.00000 -0.00113 -0.00114 1.83824 A80 1.90514 0.00002 0.00000 0.00037 0.00037 1.90551 A81 1.93327 0.00006 0.00000 0.00057 0.00058 1.93384 A82 1.93309 0.00007 0.00000 0.00046 0.00047 1.93355 A83 1.89581 -0.00020 0.00000 0.00092 0.00093 1.89674 A84 1.90457 0.00076 0.00000 0.00162 0.00158 1.90615 A85 1.96235 -0.00198 -0.00001 -0.01118 -0.01121 1.95114 A86 1.89888 -0.00013 0.00000 0.00516 0.00516 1.90403 A87 1.86536 0.00161 0.00000 0.00749 0.00750 1.87286 A88 1.93524 -0.00002 0.00001 -0.00333 -0.00336 1.93188 A89 1.93606 0.00000 0.00000 -0.00039 -0.00039 1.93567 A90 1.95497 -0.00021 0.00000 0.00185 0.00183 1.95681 A91 1.89806 -0.00001 -0.00003 0.00212 0.00209 1.90015 A92 1.82258 -0.00003 0.00001 -0.00252 -0.00250 1.82008 A93 1.93246 0.00011 0.00002 0.00018 0.00019 1.93265 A94 1.91932 0.00015 0.00001 -0.00143 -0.00142 1.91790 A95 1.90007 0.00024 0.00000 0.00218 0.00216 1.90224 A96 1.87816 -0.00013 0.00000 -0.00140 -0.00139 1.87678 A97 1.96602 -0.00015 -0.00001 -0.00059 -0.00060 1.96542 A98 1.89576 0.00001 0.00001 -0.00038 -0.00037 1.89539 A99 1.88788 -0.00013 0.00001 -0.00110 -0.00108 1.88680 A100 1.93469 0.00016 -0.00001 0.00134 0.00133 1.93602 A101 1.93128 -0.00074 0.00000 -0.00109 -0.00110 1.93018 A102 1.91188 0.00041 0.00001 0.00150 0.00151 1.91338 A103 1.89863 0.00031 0.00000 0.00186 0.00186 1.90049 A104 1.90614 0.00001 0.00001 -0.00385 -0.00384 1.90230 A105 1.95399 0.00032 0.00000 0.00259 0.00259 1.95658 A106 1.86035 -0.00029 0.00000 -0.00097 -0.00097 1.85938 A107 1.89687 -0.00256 -0.00001 -0.00652 -0.00654 1.89034 A108 1.91230 0.00215 0.00000 0.00165 0.00166 1.91396 A109 1.92890 -0.00016 0.00000 0.00104 0.00104 1.92994 A110 1.90437 0.00035 0.00000 0.00500 0.00501 1.90937 A111 1.90567 0.00068 0.00000 0.00182 0.00182 1.90748 A112 1.91545 -0.00048 0.00001 -0.00294 -0.00294 1.91251 A113 1.94248 -0.00066 0.00000 0.00238 0.00238 1.94485 A114 2.05091 0.00048 0.00002 0.00043 0.00044 2.05135 A115 1.86022 0.00020 0.00001 0.00025 0.00025 1.86048 A116 1.87379 0.00020 0.00000 0.00053 0.00053 1.87432 A117 1.96904 -0.00004 0.00000 0.00482 0.00478 1.97382 A118 2.14406 -0.00033 0.00000 -0.00528 -0.00532 2.13874 A119 2.16834 0.00045 0.00000 0.00134 0.00131 2.16965 A120 2.01556 0.00071 0.00000 0.00084 0.00084 2.01640 A121 1.92621 0.00008 0.00000 0.00081 0.00081 1.92702 A122 1.91709 -0.00001 0.00000 -0.00227 -0.00226 1.91483 A123 1.83659 -0.00005 0.00000 -0.00059 -0.00060 1.83599 A124 1.91172 0.00010 0.00000 0.00172 0.00172 1.91344 A125 1.93837 0.00001 0.00000 0.00021 0.00022 1.93859 A126 1.93287 -0.00013 0.00000 -0.00002 -0.00003 1.93284 A127 1.88941 0.00005 0.00000 0.00307 0.00307 1.89248 A128 1.97623 0.00027 0.00000 0.00019 0.00018 1.97642 A129 1.96801 -0.00052 -0.00001 -0.00123 -0.00125 1.96676 A130 1.83492 0.00006 0.00001 0.00270 0.00270 1.83762 A131 1.87008 0.00026 0.00000 0.00053 0.00054 1.87062 A132 1.91700 -0.00007 0.00001 -0.00474 -0.00474 1.91226 A133 1.93923 -0.00002 0.00000 -0.00056 -0.00056 1.93866 A134 1.91676 -0.00017 0.00000 -0.00244 -0.00244 1.91431 A135 1.95541 -0.00010 0.00000 0.00033 0.00034 1.95575 A136 1.90670 -0.00010 0.00000 -0.00177 -0.00178 1.90493 A137 1.87420 0.00005 0.00000 0.00211 0.00211 1.87631 A138 1.86944 0.00036 0.00000 0.00247 0.00247 1.87191 A139 1.95535 0.00009 0.00000 -0.00037 -0.00037 1.95498 A140 1.89009 -0.00002 0.00000 0.00197 0.00197 1.89206 A141 1.92231 -0.00028 0.00000 -0.00338 -0.00338 1.91893 A142 1.89647 -0.00008 0.00000 0.00023 0.00023 1.89671 A143 1.87408 0.00022 0.00000 0.00176 0.00176 1.87584 A144 1.92562 0.00007 0.00000 -0.00020 -0.00020 1.92542 A145 1.92998 -0.00005 0.00000 0.00103 0.00103 1.93101 A146 1.86281 0.00012 -0.00001 0.00140 0.00140 1.86421 A147 1.97031 0.00010 0.00000 -0.00056 -0.00056 1.96975 A148 1.88183 0.00001 -0.00001 -0.00021 -0.00022 1.88161 A149 1.96016 -0.00013 0.00002 -0.00109 -0.00106 1.95909 A150 1.85217 -0.00004 -0.00001 -0.00049 -0.00050 1.85167 A151 1.88874 -0.00022 -0.00003 -0.00083 -0.00086 1.88788 A152 1.93724 0.00023 0.00004 0.00179 0.00182 1.93907 A153 1.90419 0.00003 0.00000 -0.00005 -0.00005 1.90413 A154 1.92143 -0.00011 0.00000 -0.00086 -0.00086 1.92056 A155 1.90248 0.00012 -0.00001 0.00216 0.00215 1.90463 A156 1.90930 -0.00006 0.00001 -0.00216 -0.00215 1.90715 A157 1.99401 -0.00005 -0.00001 -0.00166 -0.00167 1.99234 A158 1.83632 -0.00001 0.00000 0.00001 0.00000 1.83632 A159 1.87893 0.00023 0.00000 0.00263 0.00262 1.88156 A160 1.89554 -0.00018 0.00001 -0.00160 -0.00160 1.89394 A161 1.98083 -0.00006 0.00000 -0.00103 -0.00103 1.97980 A162 2.15848 -0.00046 0.00000 0.00037 0.00036 2.15884 A163 2.14374 0.00052 0.00000 0.00076 0.00075 2.14448 A164 1.85628 0.00115 0.00000 0.00822 0.00822 1.86450 D1 0.00228 0.00013 0.00000 0.00695 0.00696 0.00924 D2 -3.10790 0.00004 0.00000 0.00530 0.00530 -3.10261 D3 3.08145 0.00017 0.00002 0.00240 0.00242 3.08387 D4 -0.02873 0.00007 0.00002 0.00075 0.00076 -0.02797 D5 -0.34317 0.00007 -0.00001 0.00439 0.00439 -0.33878 D6 2.85882 0.00005 -0.00003 0.00869 0.00866 2.86749 D7 2.62384 -0.00021 0.00005 -0.00344 -0.00339 2.62045 D8 -0.50113 -0.00034 -0.00014 -0.00858 -0.00872 -0.50986 D9 -0.57611 -0.00019 0.00006 -0.00761 -0.00754 -0.58366 D10 2.58209 -0.00032 -0.00013 -0.01275 -0.01287 2.56922 D11 0.91881 0.00011 -0.00004 0.01375 0.01371 0.93252 D12 -1.14699 0.00017 -0.00006 0.01689 0.01683 -1.13016 D13 3.07305 0.00018 -0.00006 0.01958 0.01952 3.09256 D14 -1.13588 0.00033 -0.00003 0.01363 0.01360 -1.12228 D15 3.08151 0.00038 -0.00005 0.01677 0.01672 3.09823 D16 1.01836 0.00040 -0.00005 0.01945 0.01941 1.03777 D17 3.10664 0.00001 -0.00002 0.01329 0.01327 3.11991 D18 1.04084 0.00006 -0.00003 0.01642 0.01639 1.05723 D19 -1.02231 0.00008 -0.00003 0.01911 0.01908 -1.00323 D20 0.90900 -0.00030 0.00003 -0.01407 -0.01406 0.89494 D21 -1.17695 -0.00028 0.00003 -0.01467 -0.01464 -1.19159 D22 2.98701 -0.00037 0.00003 -0.01310 -0.01308 2.97393 D23 -2.83310 -0.00001 -0.00004 0.01231 0.01225 -2.82085 D24 -0.66703 -0.00010 -0.00003 0.01150 0.01148 -0.65555 D25 1.39612 -0.00016 -0.00002 0.00879 0.00879 1.40491 D26 0.79596 -0.00009 0.00003 -0.00154 -0.00153 0.79444 D27 2.87613 -0.00002 0.00003 0.00030 0.00032 2.87645 D28 -1.34166 0.00001 0.00003 -0.00093 -0.00091 -1.34257 D29 2.86073 -0.00019 0.00004 -0.00498 -0.00496 2.85577 D30 -1.34229 -0.00012 0.00004 -0.00314 -0.00311 -1.34540 D31 0.72310 -0.00009 0.00004 -0.00437 -0.00434 0.71876 D32 -1.36467 -0.00003 0.00004 -0.00661 -0.00658 -1.37125 D33 0.71550 0.00003 0.00004 -0.00477 -0.00473 0.71076 D34 2.78089 0.00007 0.00004 -0.00600 -0.00596 2.77493 D35 -0.83097 -0.00015 0.00001 -0.00895 -0.00893 -0.83990 D36 1.28655 -0.00003 -0.00001 -0.00252 -0.00255 1.28400 D37 -2.91585 0.00001 0.00000 -0.00509 -0.00509 -2.92094 D38 -0.25479 -0.00003 -0.00001 -0.00760 -0.00763 -0.26242 D39 2.85461 0.00008 -0.00001 -0.00589 -0.00590 2.84871 D40 -2.31222 -0.00013 -0.00002 -0.01098 -0.01100 -2.32322 D41 0.79718 -0.00003 -0.00001 -0.00927 -0.00928 0.78790 D42 1.81883 -0.00009 -0.00001 -0.00842 -0.00844 1.81039 D43 -1.35495 0.00001 -0.00001 -0.00671 -0.00672 -1.36167 D44 2.95735 -0.00015 -0.00001 -0.01832 -0.01834 2.93901 D45 0.84650 -0.00022 0.00000 -0.01959 -0.01959 0.82691 D46 -1.29623 -0.00013 0.00000 -0.01748 -0.01748 -1.31371 D47 2.06508 -0.00075 -0.00002 0.00250 0.00253 2.06761 D48 -2.13826 -0.00094 -0.00001 0.00585 0.00580 -2.13246 D49 -0.05567 0.00014 -0.00002 0.01457 0.01453 -0.04113 D50 -0.20767 -0.00046 -0.00011 -0.02176 -0.02187 -0.22955 D51 2.91742 -0.00034 0.00007 -0.01666 -0.01658 2.90084 D52 -0.79375 0.00072 -0.00005 0.06706 0.06701 -0.72674 D53 1.36436 0.00058 -0.00006 0.06616 0.06610 1.43046 D54 -2.84353 0.00060 -0.00005 0.06509 0.06504 -2.77850 D55 -3.14042 0.00094 0.00001 0.01992 0.01991 -3.12051 D56 1.08804 -0.00048 0.00001 0.01051 0.01051 1.09855 D57 -1.01928 -0.00021 0.00001 0.00820 0.00821 -1.01107 D58 1.04971 0.00081 0.00001 0.01607 0.01607 1.06579 D59 -1.00501 -0.00061 0.00001 0.00666 0.00668 -0.99834 D60 -3.11233 -0.00033 0.00001 0.00435 0.00438 -3.10795 D61 -1.09482 0.00084 0.00002 0.01758 0.01759 -1.07723 D62 3.13364 -0.00058 0.00002 0.00817 0.00819 -3.14135 D63 1.02633 -0.00030 0.00001 0.00586 0.00589 1.03222 D64 1.06916 -0.00010 0.00001 -0.00685 -0.00685 1.06231 D65 -1.01795 -0.00012 0.00001 -0.00836 -0.00836 -1.02631 D66 -3.02948 -0.00142 0.00000 -0.01549 -0.01549 -3.04498 D67 2.81178 0.00029 0.00003 -0.02527 -0.02525 2.78653 D68 -0.39054 0.00014 -0.00004 -0.02456 -0.02461 -0.41514 D69 -1.39885 -0.00043 0.00003 -0.03016 -0.03014 -1.42899 D70 1.68202 -0.00058 -0.00004 -0.02945 -0.02950 1.65253 D71 0.64856 0.00021 0.00003 -0.02388 -0.02384 0.62472 D72 -2.55376 0.00007 -0.00004 -0.02317 -0.02320 -2.57696 D73 2.94599 0.00046 0.00002 0.01882 0.01884 2.96482 D74 0.90742 0.00014 0.00002 0.01516 0.01518 0.92260 D75 -1.21672 0.00090 0.00002 0.01678 0.01681 -1.19991 D76 0.92136 0.00001 0.00002 0.01225 0.01227 0.93363 D77 -1.11720 -0.00031 0.00002 0.00859 0.00861 -1.10859 D78 3.04184 0.00045 0.00002 0.01021 0.01024 3.05208 D79 -1.25129 0.00072 0.00002 0.02474 0.02476 -1.22654 D80 2.99333 0.00041 0.00002 0.02108 0.02110 3.01443 D81 0.86918 0.00116 0.00002 0.02270 0.02273 0.89191 D82 -1.02154 0.00039 -0.00002 -0.00416 -0.00418 -1.02572 D83 -3.10825 0.00058 -0.00002 -0.00825 -0.00827 -3.11652 D84 1.10908 -0.00102 -0.00002 -0.01653 -0.01654 1.09254 D85 -2.85111 0.00261 -0.00002 0.03805 0.03805 -2.81305 D86 -0.75248 0.00153 -0.00002 0.03959 0.03957 -0.71291 D87 1.26336 0.00240 -0.00001 0.04567 0.04563 1.30900 D88 -0.88028 0.00041 0.00001 -0.00800 -0.00799 -0.88827 D89 1.19881 -0.00030 0.00001 -0.01438 -0.01436 1.18445 D90 -3.05184 -0.00057 0.00001 -0.01604 -0.01602 -3.06786 D91 1.13687 0.00078 0.00000 -0.00397 -0.00397 1.13289 D92 -3.06722 0.00007 0.00001 -0.01035 -0.01035 -3.07757 D93 -1.03469 -0.00020 0.00001 -0.01201 -0.01200 -1.04669 D94 -3.03898 0.00139 0.00000 -0.00204 -0.00203 -3.04100 D95 -0.95988 0.00068 0.00001 -0.00841 -0.00840 -0.96828 D96 1.07265 0.00041 0.00001 -0.01007 -0.01005 1.06260 D97 0.60580 -0.00001 -0.00001 0.00093 0.00093 0.60672 D98 2.74840 -0.00017 -0.00001 -0.00526 -0.00528 2.74312 D99 -1.46418 0.00065 0.00000 -0.00027 -0.00028 -1.46446 D100 -1.16033 0.00056 -0.00002 0.00429 0.00427 -1.15605 D101 0.92378 -0.00017 -0.00002 0.00037 0.00035 0.92413 D102 3.03534 -0.00034 -0.00002 -0.00091 -0.00094 3.03440 D103 3.05703 0.00079 -0.00003 0.00956 0.00954 3.06657 D104 -1.14205 0.00006 -0.00003 0.00564 0.00562 -1.13643 D105 0.96951 -0.00011 -0.00002 0.00436 0.00432 0.97383 D106 1.02611 0.00064 -0.00003 0.01010 0.01007 1.03618 D107 3.11021 -0.00010 -0.00003 0.00617 0.00615 3.11637 D108 -1.06141 -0.00027 -0.00003 0.00489 0.00486 -1.05655 D109 1.33407 0.00017 0.00002 0.01747 0.01749 1.35156 D110 -0.82973 -0.00002 0.00002 0.01382 0.01384 -0.81588 D111 -2.89551 0.00013 0.00002 0.01576 0.01578 -2.87973 D112 2.27385 0.00059 0.00002 0.03944 0.03946 2.31331 D113 -1.92989 0.00074 0.00002 0.04258 0.04260 -1.88729 D114 0.18295 0.00145 0.00003 0.04066 0.04069 0.22363 D115 3.10401 -0.00009 -0.00004 0.00120 0.00116 3.10517 D116 0.02348 0.00014 0.00003 0.00077 0.00079 0.02427 D117 -1.07646 0.00001 0.00000 0.00015 0.00015 -1.07630 D118 1.03090 0.00003 0.00000 0.00041 0.00041 1.03131 D119 3.11858 -0.00001 0.00000 0.00012 0.00012 3.11870 D120 -2.72788 0.00155 -0.00002 0.01119 0.01116 -2.71671 D121 1.47090 0.00025 -0.00002 0.01012 0.01011 1.48100 D122 -0.62257 0.00021 -0.00003 0.00960 0.00957 -0.61300 D123 1.48758 0.00138 -0.00002 0.00352 0.00350 1.49109 D124 -0.59683 0.00009 -0.00002 0.00246 0.00245 -0.59438 D125 -2.69030 0.00005 -0.00003 0.00194 0.00191 -2.68839 D126 -0.66714 0.00222 -0.00002 0.01432 0.01429 -0.65285 D127 -2.75155 0.00093 -0.00002 0.01325 0.01324 -2.73832 D128 1.43817 0.00089 -0.00003 0.01273 0.01270 1.45086 D129 1.30041 0.00008 0.00000 -0.00992 -0.00990 1.29051 D130 -0.76540 -0.00004 0.00000 -0.01493 -0.01494 -0.78034 D131 -2.81204 -0.00191 0.00000 -0.02524 -0.02525 -2.83729 D132 2.48489 -0.00072 -0.00004 -0.09981 -0.09981 2.38508 D133 -0.71770 0.00073 -0.00002 -0.08426 -0.08426 -0.80196 D134 -1.71968 -0.00107 -0.00004 -0.10033 -0.10038 -1.82006 D135 1.36092 0.00038 -0.00002 -0.08479 -0.08483 1.27609 D136 0.34738 -0.00028 -0.00004 -0.09148 -0.09153 0.25586 D137 -2.85521 0.00117 -0.00002 -0.07593 -0.07598 -2.93118 D138 1.58616 0.00003 0.00000 -0.00548 -0.00549 1.58067 D139 -0.46541 -0.00004 -0.00002 -0.00542 -0.00544 -0.47085 D140 -2.60312 -0.00006 0.00000 -0.00576 -0.00576 -2.60888 D141 -0.44280 0.00019 -0.00002 -0.00324 -0.00326 -0.44606 D142 -2.49437 0.00012 -0.00003 -0.00319 -0.00322 -2.49758 D143 1.65111 0.00010 -0.00002 -0.00352 -0.00354 1.64757 D144 -2.56778 0.00015 -0.00001 -0.00410 -0.00411 -2.57189 D145 1.66384 0.00008 -0.00002 -0.00405 -0.00406 1.65978 D146 -0.47387 0.00006 0.00000 -0.00438 -0.00438 -0.47825 D147 -0.71175 0.00006 0.00002 0.00761 0.00762 -0.70413 D148 -2.80824 0.00018 0.00001 0.00864 0.00866 -2.79958 D149 1.40099 0.00000 -0.00002 0.01055 0.01052 1.41151 D150 -2.38257 -0.00002 0.00006 0.00340 0.00346 -2.37911 D151 -0.25113 0.00004 0.00005 0.00443 0.00448 -0.24665 D152 1.75406 0.00016 0.00008 0.00063 0.00072 1.75478 D153 1.06164 0.00009 0.00000 -0.00334 -0.00333 1.05831 D154 -3.11905 -0.00010 0.00001 -0.00784 -0.00783 -3.12688 D155 -1.09182 -0.00005 0.00001 -0.00713 -0.00711 -1.09893 D156 3.10202 0.00007 0.00001 -0.00401 -0.00400 3.09801 D157 -1.07867 -0.00012 0.00002 -0.00852 -0.00850 -1.08717 D158 0.94856 -0.00006 0.00002 -0.00780 -0.00778 0.94077 D159 -1.08002 0.00020 0.00001 -0.00327 -0.00325 -1.08327 D160 1.02248 0.00002 0.00002 -0.00777 -0.00775 1.01473 D161 3.04971 0.00007 0.00002 -0.00706 -0.00703 3.04268 D162 1.18302 -0.00019 -0.00003 -0.00711 -0.00714 1.17588 D163 -2.99924 -0.00007 -0.00003 -0.00550 -0.00553 -3.00477 D164 -0.92259 -0.00004 -0.00002 -0.00586 -0.00588 -0.92847 D165 -2.59504 0.00115 0.00003 0.00635 0.00638 -2.58866 D166 -0.52022 -0.00049 0.00002 0.00239 0.00241 -0.51781 D167 1.56720 0.00027 0.00002 0.00589 0.00591 1.57311 D168 1.58223 0.00110 0.00002 0.00766 0.00767 1.58990 D169 -2.62613 -0.00054 0.00001 0.00369 0.00370 -2.62243 D170 -0.53871 0.00022 0.00001 0.00719 0.00720 -0.53152 D171 -0.47390 0.00125 0.00002 0.00975 0.00977 -0.46413 D172 1.60092 -0.00038 0.00001 0.00579 0.00580 1.60672 D173 -2.59484 0.00037 0.00001 0.00929 0.00930 -2.58555 D174 1.61158 -0.00016 0.00002 0.01678 0.01680 1.62838 D175 -0.52824 0.00034 0.00003 0.01515 0.01518 -0.51306 D176 -2.61152 0.00032 0.00003 0.01898 0.01901 -2.59251 D177 2.64431 0.00014 -0.00009 0.01212 0.01203 2.65634 D178 -1.52866 0.00001 -0.00009 0.01162 0.01153 -1.51713 D179 0.57654 0.00010 -0.00006 0.01003 0.00998 0.58652 D180 -3.10844 0.00096 -0.00001 0.02924 0.02926 -3.07919 D181 0.09514 -0.00048 -0.00003 0.01371 0.01365 0.10879 D182 -1.08114 0.00015 -0.00001 0.01530 0.01529 -1.06585 D183 1.02844 0.00032 -0.00001 0.01649 0.01648 1.04492 D184 3.10961 0.00013 -0.00001 0.01496 0.01496 3.12456 D185 -2.61890 0.00021 0.00003 0.01206 0.01209 -2.60681 D186 1.54428 0.00013 0.00001 0.01091 0.01092 1.55520 D187 -0.55004 0.00020 0.00000 0.01274 0.01275 -0.53730 D188 1.63707 -0.00005 0.00002 0.00666 0.00668 1.64376 D189 -0.48293 -0.00013 0.00000 0.00551 0.00551 -0.47742 D190 -2.57725 -0.00006 0.00000 0.00734 0.00734 -2.56992 D191 -0.55308 0.00025 0.00002 0.01399 0.01401 -0.53907 D192 -2.67308 0.00017 0.00000 0.01284 0.01284 -2.66025 D193 1.51578 0.00024 0.00000 0.01467 0.01467 1.53044 D194 -0.61077 0.00013 0.00000 -0.00723 -0.00723 -0.61800 D195 -2.66996 -0.00011 0.00000 -0.01276 -0.01276 -2.68273 D196 1.60649 -0.00040 -0.00001 -0.01257 -0.01258 1.59391 D197 2.42552 0.00013 0.00004 0.01008 0.01012 2.43564 D198 -0.73412 0.00021 0.00008 0.01606 0.01615 -0.71797 D199 -1.78057 0.00005 0.00003 0.01349 0.01352 -1.76706 D200 1.34298 0.00014 0.00007 0.01947 0.01954 1.36252 D201 0.20365 0.00022 0.00004 0.01458 0.01462 0.21827 D202 -2.95598 0.00030 0.00008 0.02057 0.02064 -2.93534 D203 1.58787 -0.00017 -0.00001 -0.00598 -0.00599 1.58188 D204 -0.50345 -0.00011 -0.00001 -0.00733 -0.00734 -0.51079 D205 -2.61060 -0.00002 -0.00001 -0.00627 -0.00628 -2.61688 D206 -0.52365 0.00009 -0.00001 -0.00176 -0.00177 -0.52542 D207 -2.61496 0.00014 -0.00002 -0.00311 -0.00313 -2.61809 D208 1.56108 0.00024 -0.00002 -0.00205 -0.00207 1.55901 D209 -2.59887 -0.00019 -0.00001 -0.00346 -0.00346 -2.60233 D210 1.59300 -0.00014 -0.00001 -0.00481 -0.00482 1.58818 D211 -0.51415 -0.00004 -0.00001 -0.00375 -0.00376 -0.51791 D212 1.15626 -0.00018 0.00001 0.00576 0.00577 1.16204 D213 -0.97473 0.00003 0.00001 0.00915 0.00916 -0.96556 D214 -2.99956 -0.00017 0.00001 0.00625 0.00626 -2.99330 D215 0.88230 -0.00038 -0.00002 -0.03491 -0.03492 0.84738 D216 3.01626 -0.00044 -0.00002 -0.03397 -0.03399 2.98227 D217 -1.22064 -0.00036 -0.00002 -0.03370 -0.03372 -1.25436 D218 -0.51192 0.00000 0.00001 0.00023 0.00024 -0.51168 D219 1.53039 0.00006 -0.00001 0.00133 0.00132 1.53171 D220 -2.72455 0.00014 -0.00002 0.00129 0.00127 -2.72328 D221 1.57567 -0.00002 0.00001 0.00260 0.00261 1.57828 D222 -2.66521 0.00004 -0.00001 0.00370 0.00370 -2.66152 D223 -0.63697 0.00011 -0.00002 0.00366 0.00365 -0.63332 D224 -2.62473 0.00015 0.00001 0.00348 0.00349 -2.62124 D225 -0.58242 0.00021 -0.00001 0.00458 0.00457 -0.57785 D226 1.44582 0.00028 -0.00002 0.00454 0.00452 1.45035 D227 1.44427 0.00071 -0.00002 0.07006 0.07004 1.51431 D228 -2.70544 0.00080 -0.00003 0.06869 0.06866 -2.63677 D229 -0.64142 0.00087 -0.00002 0.06989 0.06987 -0.57155 D230 -1.05300 0.00028 0.00001 -0.00120 -0.00119 -1.05418 D231 1.03783 0.00009 0.00000 -0.00165 -0.00165 1.03618 D232 3.12801 0.00013 -0.00001 -0.00086 -0.00087 3.12714 D233 -3.08353 0.00016 0.00003 -0.00332 -0.00330 -3.08682 D234 -0.99270 -0.00004 0.00001 -0.00377 -0.00376 -0.99646 D235 1.09748 0.00001 0.00000 -0.00298 -0.00298 1.09450 D236 1.16526 0.00027 0.00004 -0.00198 -0.00195 1.16332 D237 -3.02710 0.00008 0.00002 -0.00243 -0.00241 -3.02951 D238 -0.93691 0.00012 0.00001 -0.00164 -0.00163 -0.93854 D239 1.05930 -0.00013 0.00002 0.00002 0.00004 1.05933 D240 -1.13721 -0.00004 0.00000 -0.00003 -0.00003 -1.13724 D241 3.09386 0.00003 0.00001 0.00111 0.00112 3.09498 D242 -0.01322 0.00029 0.00004 0.00632 0.00636 -0.00686 D243 -3.13695 0.00022 0.00001 0.00040 0.00040 -3.13655 Item Value Threshold Converged? Maximum Force 0.002610 0.000450 NO RMS Force 0.000573 0.000300 NO Maximum Displacement 0.624519 0.001800 NO RMS Displacement 0.120790 0.001200 NO Predicted change in Energy=-8.475753D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 14:48:39 2014, MaxMem= 1048576000 cpu: 3.3 (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 -7.448661 0.620398 0.806871 2 6 0 -5.585341 -0.141082 -0.494681 3 6 0 -6.469203 -0.007379 -1.736369 4 6 0 -7.879102 -0.512084 -1.376622 5 6 0 -8.313189 0.049918 -0.048655 6 1 0 -6.059162 -0.636203 -2.530431 7 1 0 -8.564973 -0.164835 -2.163438 8 1 0 -9.360486 0.028198 0.234847 9 1 0 -5.624499 -1.163961 -0.104798 10 8 0 -6.107531 0.751224 0.547123 11 8 0 -4.298150 0.273966 -0.773066 12 8 0 -6.497230 1.315451 -2.235244 13 1 0 -6.664767 1.911092 -1.486725 14 8 0 -7.808759 -1.943081 -1.371924 15 1 0 -8.623995 -2.284360 -0.971964 16 6 0 -7.948234 1.235126 2.093120 17 8 0 -7.169276 1.265520 3.188551 18 8 0 -9.066840 1.697427 2.148445 19 6 0 -5.952048 0.509932 3.339168 20 1 0 -6.068611 -0.506336 2.946983 21 1 0 -5.111793 1.011389 2.857600 22 1 0 -5.792037 0.461236 4.418176 23 6 0 -2.231752 -0.991690 -0.653376 24 6 0 -0.929142 0.893007 -1.258117 25 6 0 -1.834074 1.862007 -0.470405 26 6 0 -2.556267 1.120356 0.666167 27 6 0 -3.245749 -0.144560 0.118228 28 1 0 -1.447131 -1.320758 0.046625 29 1 0 -2.593966 2.220078 -1.182968 30 1 0 -1.803631 0.823990 1.404820 31 1 0 -3.665400 -0.726723 0.944949 32 1 0 -0.555815 1.373403 -2.170953 33 8 0 -1.634263 -0.241637 -1.712909 34 8 0 0.156714 0.543427 -0.425798 35 8 0 -1.104026 2.938479 0.082956 36 1 0 -0.388622 3.171552 -0.532808 37 8 0 -3.471768 1.946435 1.358979 38 1 0 -4.266039 2.024460 0.801662 39 6 0 -2.848435 -2.262210 -1.224947 40 8 0 -2.123724 -2.767978 -2.231019 41 8 0 -3.845748 -2.784809 -0.770032 42 6 0 -2.621228 -3.998349 -2.791863 43 1 0 -2.629872 -4.786169 -2.033992 44 1 0 -3.634828 -3.858238 -3.175621 45 1 0 -1.932532 -4.245900 -3.599732 46 6 0 2.554860 0.728993 -0.533369 47 6 0 3.619871 -1.172806 0.387577 48 6 0 2.883552 -1.959583 -0.735755 49 6 0 1.413056 -1.520575 -0.771542 50 6 0 1.303272 0.005332 -1.077389 51 1 0 3.352523 0.665123 -1.285233 52 1 0 2.924579 -3.025103 -0.474609 53 1 0 0.882124 -2.078128 -1.547688 54 1 0 1.238485 0.158744 -2.158418 55 1 0 3.577380 -1.714763 1.335213 56 8 0 2.990342 0.079514 0.668949 57 8 0 4.952217 -0.960533 -0.004705 58 8 0 3.441605 -1.731222 -2.014850 59 1 0 4.330072 -2.130721 -2.006190 60 8 0 0.798141 -1.864949 0.468108 61 1 0 0.864433 -1.090592 1.049891 62 6 0 2.288352 2.205576 -0.280470 63 8 0 2.799636 2.640135 0.875821 64 8 0 1.711508 2.912813 -1.083458 65 6 0 2.508442 4.015944 1.207536 66 1 0 2.917922 4.686056 0.447635 67 1 0 1.427208 4.157284 1.277473 68 1 0 2.982850 4.183237 2.174113 69 6 0 7.267643 -1.578372 0.242324 70 6 0 7.438181 0.761568 -0.342198 71 6 0 6.666827 1.260495 0.907526 72 6 0 6.213941 0.095904 1.809908 73 6 0 5.972779 -1.174092 0.976000 74 1 0 7.843900 -2.243045 0.896899 75 1 0 5.778423 1.809607 0.570102 76 1 0 7.039673 -0.108916 2.501664 77 1 0 5.666702 -1.990066 1.640094 78 1 0 6.756468 0.585526 -1.181728 79 8 0 8.132876 -0.471390 -0.027221 80 8 0 8.387963 1.670780 -0.762248 81 1 0 8.882549 1.915353 0.043427 82 8 0 7.506040 2.108946 1.691280 83 1 0 7.422644 3.010761 1.344516 84 8 0 5.104201 0.425420 2.613079 85 1 0 4.355852 0.657175 2.028519 86 6 0 6.993946 -2.352396 -1.067507 87 8 0 7.805329 -2.001813 -2.072338 88 8 0 6.139772 -3.203655 -1.178858 89 1 0 8.402926 -1.301899 -1.724883 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1291767 0.0230999 0.0211893 Leave Link 202 at Sat Mar 29 14:48:39 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 7759.8099477084 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 Sat Mar 29 14:48:39 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= 711 711 711 711 711 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 14:48:42 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 Sat Mar 29 14:48:42 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= 0.015213 0.009090 -0.013017 Rot= 1.000000 0.000810 -0.000035 0.000373 Ang= 0.10 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= -2856.87423285182 Leave Link 401 at Sat Mar 29 14:48:47 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= 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= -2856.91420008913 DIIS: error= 2.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.91420008913 IErMin= 1 ErrMin= 2.62D-03 ErrMax= 2.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-02 BMatP= 3.03D-02 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.62D-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=3.37D-04 MaxDP=2.98D-02 OVMax= 3.23D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.37D-04 CP: 9.99D-01 E= -2856.96982777164 Delta-E= -0.055627682514 Rises=F Damp=F DIIS: error= 4.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96982777164 IErMin= 2 ErrMin= 4.09D-04 ErrMax= 4.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-04 BMatP= 3.03D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.09D-03 Coeff-Com: -0.551D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.548D-01 0.105D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.53D-05 MaxDP=5.09D-03 DE=-5.56D-02 OVMax= 6.61D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.96D-05 CP: 9.99D-01 1.08D+00 E= -2856.96982837018 Delta-E= -0.000000598542 Rises=F Damp=F DIIS: error= 6.47D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96982837018 IErMin= 2 ErrMin= 4.09D-04 ErrMax= 6.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-03 BMatP= 6.28D-04 IDIUse=3 WtCom= 2.82D-01 WtEn= 7.18D-01 Coeff-Com: -0.482D-01 0.642D+00 0.407D+00 Coeff-En: 0.000D+00 0.500D+00 0.500D+00 Coeff: -0.136D-01 0.540D+00 0.474D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.47D-05 MaxDP=4.95D-03 DE=-5.99D-07 OVMax= 5.74D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.19D-05 CP: 9.99D-01 1.09D+00 3.51D-01 E= -2856.97052758835 Delta-E= -0.000699218170 Rises=F Damp=F DIIS: error= 3.34D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97052758835 IErMin= 4 ErrMin= 3.34D-04 ErrMax= 3.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-04 BMatP= 6.28D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03 Coeff-Com: -0.170D-01 0.188D+00 0.310D+00 0.519D+00 Coeff-En: 0.000D+00 0.000D+00 0.175D+00 0.825D+00 Coeff: -0.169D-01 0.187D+00 0.309D+00 0.520D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=1.59D-03 DE=-6.99D-04 OVMax= 2.75D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 7.99D-06 CP: 9.99D-01 1.10D+00 5.18D-01 6.32D-01 E= -2856.97066613788 Delta-E= -0.000138549522 Rises=F Damp=F DIIS: error= 9.31D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97066613788 IErMin= 5 ErrMin= 9.31D-05 ErrMax= 9.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 2.00D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-02 0.502D-01 0.161D+00 0.352D+00 0.442D+00 Coeff: -0.559D-02 0.502D-01 0.161D+00 0.352D+00 0.442D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.46D-06 MaxDP=4.64D-04 DE=-1.39D-04 OVMax= 7.40D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97065099326 Delta-E= 0.000015144620 Rises=F Damp=F DIIS: error= 6.59D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97065099326 IErMin= 1 ErrMin= 6.59D-05 ErrMax= 6.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-06 BMatP= 7.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.46D-06 MaxDP=4.64D-04 DE= 1.51D-05 OVMax= 3.29D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.00D+00 E= -2856.97065681729 Delta-E= -0.000005824035 Rises=F Damp=F DIIS: error= 3.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97065681729 IErMin= 2 ErrMin= 3.28D-05 ErrMax= 3.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-06 BMatP= 7.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D+00 0.768D+00 Coeff: 0.232D+00 0.768D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=3.16D-04 DE=-5.82D-06 OVMax= 5.42D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.02D-06 CP: 1.00D+00 1.00D+00 E= -2856.97065556818 Delta-E= 0.000001249113 Rises=F Damp=F DIIS: error= 5.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97065681729 IErMin= 2 ErrMin= 3.28D-05 ErrMax= 5.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-06 BMatP= 1.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.609D-03 0.582D+00 0.417D+00 Coeff: 0.609D-03 0.582D+00 0.417D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=2.11D-04 DE= 1.25D-06 OVMax= 3.67D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.64D-07 CP: 1.00D+00 1.01D+00 4.11D-01 E= -2856.97065811218 Delta-E= -0.000002544002 Rises=F Damp=F DIIS: error= 6.46D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97065811218 IErMin= 4 ErrMin= 6.46D-06 ErrMax= 6.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-08 BMatP= 1.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-02 0.348D+00 0.263D+00 0.394D+00 Coeff: -0.510D-02 0.348D+00 0.263D+00 0.394D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.77D-07 MaxDP=2.91D-05 DE=-2.54D-06 OVMax= 4.22D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 1.01D+00 4.27D-01 5.08D-01 E= -2856.97065816427 Delta-E= -0.000000052092 Rises=F Damp=F DIIS: error= 9.37D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97065816427 IErMin= 5 ErrMin= 9.37D-07 ErrMax= 9.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 6.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-02 0.133D+00 0.102D+00 0.194D+00 0.573D+00 Coeff: -0.250D-02 0.133D+00 0.102D+00 0.194D+00 0.573D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.85D-08 MaxDP=5.20D-06 DE=-5.21D-08 OVMax= 7.34D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.95D-08 CP: 1.00D+00 1.01D+00 4.27D-01 5.23D-01 7.97D-01 E= -2856.97065816537 Delta-E= -0.000000001093 Rises=F Damp=F DIIS: error= 4.01D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97065816537 IErMin= 6 ErrMin= 4.01D-07 ErrMax= 4.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-10 BMatP= 1.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.721D-03 0.299D-01 0.238D-01 0.555D-01 0.296D+00 0.595D+00 Coeff: -0.721D-03 0.299D-01 0.238D-01 0.555D-01 0.296D+00 0.595D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.16D-08 MaxDP=1.90D-06 DE=-1.09D-09 OVMax= 3.37D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.61D-08 CP: 1.00D+00 1.01D+00 4.27D-01 5.32D-01 8.56D-01 CP: 7.90D-01 E= -2856.97065816539 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97065816539 IErMin= 7 ErrMin= 2.37D-07 ErrMax= 2.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-11 BMatP= 1.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.718D-04-0.171D-02-0.794D-03 0.488D-02 0.100D+00 0.374D+00 Coeff-Com: 0.523D+00 Coeff: -0.718D-04-0.171D-02-0.794D-03 0.488D-02 0.100D+00 0.374D+00 Coeff: 0.523D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=9.46D-09 MaxDP=1.25D-06 DE=-2.55D-11 OVMax= 1.85D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.89D-09 CP: 1.00D+00 1.01D+00 4.27D-01 5.35D-01 8.64D-01 CP: 8.42D-01 6.49D-01 E= -2856.97065816533 Delta-E= 0.000000000056 Rises=F Damp=F DIIS: error= 8.48D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.97065816539 IErMin= 8 ErrMin= 8.48D-08 ErrMax= 8.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-12 BMatP= 4.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.818D-04-0.643D-02-0.477D-02-0.700D-02 0.102D-01 0.131D+00 Coeff-Com: 0.344D+00 0.533D+00 Coeff: 0.818D-04-0.643D-02-0.477D-02-0.700D-02 0.102D-01 0.131D+00 Coeff: 0.344D+00 0.533D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.59D-09 MaxDP=3.33D-07 DE= 5.64D-11 OVMax= 5.70D-07 SCF Done: E(RB3LYP) = -2856.97065817 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0086 KE= 2.832489528804D+03 PE=-2.221220839423D+04 EE= 8.762938259556D+03 Leave Link 502 at Sat Mar 29 14:52:10 2014, MaxMem= 1048576000 cpu: 1613.9 (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 Sat Mar 29 14:52:11 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 Sat Mar 29 14:52:11 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 Sat Mar 29 14:53:07 2014, MaxMem= 1048576000 cpu: 448.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.61008363D+00-5.58603655D-01 5.00516352D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000342636 0.000731374 -0.000526119 2 6 -0.000510158 0.000388281 -0.000225498 3 6 0.000076037 0.000033292 0.000104089 4 6 0.000029609 0.000496656 0.000091474 5 6 -0.000262366 -0.000290420 0.000033995 6 1 -0.000105832 -0.000327631 0.000409208 7 1 0.000253935 0.000124723 -0.000023353 8 1 0.000148582 -0.000108171 -0.000075743 9 1 0.000177530 0.000190048 -0.000158873 10 8 0.000197447 -0.000454483 0.000404836 11 8 0.000011649 0.000190703 -0.000057089 12 8 0.000090499 -0.000033077 0.000280823 13 1 -0.000054659 0.000048168 0.000063653 14 8 -0.000016500 -0.000355447 -0.000200949 15 1 0.000025966 0.000005948 0.000237882 16 6 -0.001089297 -0.000663793 0.000334761 17 8 0.001121174 0.001199023 -0.000472210 18 8 0.000088746 -0.000017503 -0.000249315 19 6 -0.000688759 -0.001082794 0.000378966 20 1 0.000507240 0.000625343 -0.000001700 21 1 0.000084958 -0.000160887 -0.000137255 22 1 -0.000060483 -0.000245094 -0.000104186 23 6 0.000483016 -0.000108167 0.000140713 24 6 -0.000864059 -0.000790188 0.000361133 25 6 -0.000866487 -0.000574817 -0.000443311 26 6 -0.000538819 -0.000144019 0.000495293 27 6 -0.000296288 0.000315396 0.000145155 28 1 -0.000357272 -0.000073191 -0.000615264 29 1 0.000175317 0.000028500 0.000242971 30 1 -0.000111369 -0.000073500 -0.000199093 31 1 0.000172601 0.000085773 -0.000134990 32 1 0.000033810 -0.000185408 0.000057765 33 8 0.000407324 0.000034363 0.000074757 34 8 0.001093193 0.001548035 -0.000287548 35 8 0.001062411 0.000650028 -0.000096437 36 1 0.000521054 0.000414905 0.000012823 37 8 0.000021650 0.000021420 -0.000341123 38 1 -0.000138597 -0.000065267 -0.000053509 39 6 -0.000052597 0.000159558 -0.000894241 40 8 -0.000357949 0.000079178 0.000258850 41 8 0.000222031 -0.000113152 0.000353995 42 6 0.000066038 0.000086116 0.000088977 43 1 -0.000023431 0.000080742 -0.000139755 44 1 0.000131156 -0.000069359 0.000036116 45 1 -0.000157973 -0.000011952 0.000145735 46 6 0.000794616 -0.000128859 0.000541950 47 6 -0.000599032 -0.000176551 0.000621194 48 6 0.000454830 -0.000081311 0.000096829 49 6 -0.000198441 -0.000234779 -0.000419716 50 6 0.000043240 -0.000589605 0.000539309 51 1 -0.000817739 0.000065409 -0.000217606 52 1 -0.000082199 0.000114006 0.000081661 53 1 0.000352681 -0.000129410 0.000211350 54 1 -0.000006929 0.000329051 0.000180637 55 1 0.000014618 -0.000176854 -0.000176066 56 8 0.000206971 -0.000351830 -0.001098669 57 8 0.000229278 0.000179007 0.000093430 58 8 -0.000177950 -0.000025592 0.000286467 59 1 0.000338818 0.000128755 0.000001287 60 8 0.000542071 -0.000024541 0.000245388 61 1 0.000183168 0.000151739 0.000123284 62 6 0.000960657 0.000985705 0.000744515 63 8 -0.001091778 -0.000560524 -0.000000955 64 8 -0.001565944 -0.000717485 -0.000592695 65 6 -0.000103594 0.000385851 -0.000071697 66 1 -0.000049424 -0.000141009 0.000137529 67 1 0.000074924 -0.000244665 0.000113256 68 1 0.000001541 0.000025727 -0.000207418 69 6 0.000244840 -0.000090089 -0.000406173 70 6 0.000600217 0.000678302 -0.000589045 71 6 -0.000753974 -0.000392664 0.000693728 72 6 0.000170702 0.000053322 -0.000186707 73 6 -0.000246650 -0.000503520 -0.000213685 74 1 -0.000112850 0.000265170 -0.000048889 75 1 0.000377314 -0.000002119 -0.000415979 76 1 -0.000133837 0.000181221 -0.000192801 77 1 0.000073707 0.000122398 -0.000061656 78 1 0.000005665 -0.000057098 0.000150791 79 8 0.000099327 -0.000091437 0.000714276 80 8 -0.000141260 -0.000843247 -0.000125692 81 1 -0.000529351 0.000416274 0.000344971 82 8 0.001441121 0.000285667 -0.001144497 83 1 -0.000729030 0.000067557 0.000958960 84 8 -0.000409876 -0.000094289 0.000221975 85 1 -0.000085330 0.000166725 0.000153123 86 6 -0.000521182 0.000426604 -0.000082459 87 8 -0.000010389 -0.000612670 -0.000348628 88 8 0.000615005 -0.000172102 -0.000239346 89 1 -0.000451263 -0.000175493 0.000268064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001565944 RMS 0.000425563 Leave Link 716 at Sat Mar 29 14:53:07 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 0.003820849 RMS 0.000523615 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 = .52362D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 9 11 12 DE= -9.71D-04 DEPred=-8.48D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 6.0000D-01 1.0352D+00 Trust test= 1.15D+00 RLast= 3.45D-01 DXMaxT set to 6.00D-01 ITU= 1 0 -1 0 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00199 0.00324 0.00401 0.00489 0.00494 Eigenvalues --- 0.00505 0.00542 0.00547 0.00610 0.00657 Eigenvalues --- 0.00963 0.00995 0.01022 0.01067 0.01126 Eigenvalues --- 0.01170 0.01272 0.01279 0.01324 0.01347 Eigenvalues --- 0.01355 0.01399 0.01414 0.01424 0.01452 Eigenvalues --- 0.01467 0.01495 0.01523 0.01528 0.01530 Eigenvalues --- 0.01568 0.01576 0.01612 0.01681 0.01770 Eigenvalues --- 0.01852 0.02087 0.02144 0.02209 0.02212 Eigenvalues --- 0.02293 0.02487 0.02651 0.02836 0.03006 Eigenvalues --- 0.03116 0.03257 0.03650 0.03733 0.04123 Eigenvalues --- 0.04353 0.04379 0.04466 0.04504 0.04548 Eigenvalues --- 0.04649 0.04689 0.04837 0.04852 0.04894 Eigenvalues --- 0.04904 0.04959 0.04986 0.05034 0.05149 Eigenvalues --- 0.05213 0.05259 0.05442 0.05507 0.05563 Eigenvalues --- 0.05662 0.05750 0.05898 0.05945 0.06094 Eigenvalues --- 0.06322 0.06385 0.06503 0.06614 0.06713 Eigenvalues --- 0.06773 0.06814 0.06920 0.06981 0.07020 Eigenvalues --- 0.07117 0.07143 0.07253 0.07485 0.07502 Eigenvalues --- 0.07893 0.08224 0.08632 0.08989 0.09344 Eigenvalues --- 0.09416 0.09597 0.09691 0.10096 0.10237 Eigenvalues --- 0.10275 0.10578 0.10693 0.10729 0.10809 Eigenvalues --- 0.11236 0.11462 0.11767 0.11893 0.12436 Eigenvalues --- 0.13238 0.14567 0.14675 0.15388 0.15770 Eigenvalues --- 0.15840 0.15916 0.15976 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16014 0.16040 0.16118 0.16266 0.16616 Eigenvalues --- 0.16678 0.16911 0.17210 0.17512 0.18167 Eigenvalues --- 0.18716 0.18823 0.19283 0.19432 0.19563 Eigenvalues --- 0.19653 0.19737 0.20073 0.20406 0.21178 Eigenvalues --- 0.21561 0.22092 0.23167 0.23484 0.23934 Eigenvalues --- 0.24418 0.24954 0.24977 0.24992 0.24997 Eigenvalues --- 0.24999 0.25000 0.25014 0.25132 0.25385 Eigenvalues --- 0.25565 0.25912 0.26146 0.26462 0.26720 Eigenvalues --- 0.27015 0.27444 0.27507 0.27624 0.27761 Eigenvalues --- 0.27876 0.27914 0.28056 0.28378 0.29582 Eigenvalues --- 0.30389 0.30491 0.30528 0.30606 0.30681 Eigenvalues --- 0.30728 0.30736 0.30761 0.30838 0.30879 Eigenvalues --- 0.30928 0.30979 0.31031 0.31068 0.31127 Eigenvalues --- 0.31145 0.31161 0.31213 0.31427 0.31490 Eigenvalues --- 0.31544 0.31662 0.31776 0.31833 0.31853 Eigenvalues --- 0.31929 0.31938 0.31946 0.31984 0.32392 Eigenvalues --- 0.33022 0.33439 0.33574 0.34853 0.36878 Eigenvalues --- 0.37789 0.38194 0.39338 0.39720 0.40553 Eigenvalues --- 0.40714 0.40802 0.40846 0.41101 0.41914 Eigenvalues --- 0.41997 0.42027 0.42281 0.42792 0.42977 Eigenvalues --- 0.43072 0.43501 0.43746 0.43765 0.44008 Eigenvalues --- 0.44279 0.44471 0.44859 0.46113 0.46806 Eigenvalues --- 0.47730 0.51717 0.52237 0.52641 0.52935 Eigenvalues --- 0.53182 0.53246 0.53376 0.53605 0.53739 Eigenvalues --- 0.53771 0.53822 0.54024 0.54076 0.54144 Eigenvalues --- 0.54387 0.74761 0.88976 0.89630 0.89857 Eigenvalues --- 0.90235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-3.83903346D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 9.71D-04 SmlDif= 1.00D-05 RMS Error= 0.2532496013D-02 NUsed= 2 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.32660 -0.32660 Iteration 1 RMS(Cart)= 0.26071955 RMS(Int)= 0.01619883 Iteration 2 RMS(Cart)= 0.05683285 RMS(Int)= 0.00154307 Iteration 3 RMS(Cart)= 0.00328827 RMS(Int)= 0.00012657 Iteration 4 RMS(Cart)= 0.00001042 RMS(Int)= 0.00012654 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012654 ITry= 1 IFail=0 DXMaxC= 2.25D+00 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 2.53870 0.00008 -0.00022 -0.00174 -0.00194 2.53675 R2 2.59328 -0.00033 0.00044 -0.00053 -0.00009 2.59319 R3 2.85461 -0.00036 -0.00007 -0.00269 -0.00276 2.85185 R4 2.89127 -0.00072 0.00055 0.00092 0.00144 2.89271 R5 2.06994 -0.00024 0.00089 0.00035 0.00123 2.07117 R6 2.77362 -0.00059 0.00144 0.00935 0.01079 2.78440 R7 2.60934 -0.00031 -0.00033 -0.00889 -0.00922 2.60013 R8 2.91040 -0.00035 0.00055 0.00233 0.00288 2.91328 R9 2.06499 -0.00015 0.00073 -0.00077 -0.00004 2.06495 R10 2.67217 -0.00011 -0.00018 -0.00154 -0.00172 2.67045 R11 2.84576 -0.00021 -0.00034 -0.00058 -0.00091 2.84485 R12 2.07877 -0.00010 0.00039 -0.00169 -0.00130 2.07747 R13 2.70747 0.00035 0.00000 0.00159 0.00159 2.70906 R14 2.05075 -0.00016 0.00042 -0.00008 0.00035 2.05109 R15 2.72351 -0.00025 -0.00012 -0.00074 -0.00087 2.72265 R16 1.83521 0.00009 -0.00005 0.00028 0.00023 1.83544 R17 1.83318 0.00007 -0.00007 0.00015 0.00007 1.83325 R18 2.54073 0.00029 0.00088 0.00007 0.00094 2.54167 R19 2.28966 -0.00010 0.00036 -0.00087 -0.00051 2.28915 R20 2.72228 0.00035 0.00049 0.00475 0.00524 2.72752 R21 2.07026 -0.00062 0.00020 -0.00286 -0.00266 2.06760 R22 2.06092 0.00005 0.00067 0.00158 0.00225 2.06317 R23 2.06338 -0.00010 0.00067 -0.00029 0.00038 2.06376 R24 2.89146 0.00053 -0.00034 0.00010 -0.00027 2.89120 R25 2.08206 -0.00063 0.00086 -0.00155 -0.00069 2.08137 R26 2.70051 -0.00052 -0.00030 -0.00450 -0.00484 2.69567 R27 2.87910 -0.00006 -0.00027 -0.00057 -0.00084 2.87826 R28 2.91432 -0.00033 -0.00093 -0.00200 -0.00291 2.91141 R29 2.07304 -0.00012 0.00063 -0.00072 -0.00009 2.07295 R30 2.66676 -0.00032 -0.00023 -0.00226 -0.00246 2.66429 R31 2.66849 0.00034 -0.00011 -0.00076 -0.00088 2.66762 R32 2.90515 0.00004 -0.00020 -0.00044 -0.00060 2.90455 R33 2.08162 -0.00027 0.00026 -0.00239 -0.00212 2.07949 R34 2.67112 0.00160 0.00023 0.00477 0.00500 2.67613 R35 2.91265 -0.00037 0.00071 -0.00003 0.00065 2.91330 R36 2.07001 -0.00019 0.00074 -0.00026 0.00048 2.07049 R37 2.67283 -0.00014 -0.00012 -0.00004 -0.00016 2.67267 R38 2.06879 -0.00021 0.00057 -0.00068 -0.00012 2.06867 R39 2.69159 -0.00055 -0.00005 0.00096 0.00091 2.69250 R40 1.83731 0.00047 0.00005 0.00139 0.00145 1.83875 R41 1.83951 0.00014 -0.00001 0.00084 0.00083 1.84034 R42 2.53053 -0.00051 0.00017 -0.00308 -0.00291 2.52762 R43 2.29482 0.00000 0.00043 0.00032 0.00075 2.29557 R44 2.72269 -0.00014 -0.00010 0.00013 0.00003 2.72272 R45 2.06586 -0.00017 0.00043 -0.00082 -0.00039 2.06548 R46 2.06516 -0.00014 0.00046 -0.00065 -0.00019 2.06497 R47 2.05992 -0.00020 0.00056 -0.00089 -0.00033 2.05959 R48 2.91907 -0.00234 0.00090 0.00314 0.00399 2.92306 R49 2.07495 -0.00045 0.00052 -0.00276 -0.00224 2.07272 R50 2.71032 -0.00071 -0.00086 -0.00591 -0.00668 2.70364 R51 2.87542 0.00008 -0.00044 -0.00196 -0.00240 2.87301 R52 2.94158 -0.00033 0.00026 -0.00024 0.00004 2.94162 R53 2.06451 -0.00007 0.00060 -0.00072 -0.00012 2.06439 R54 2.70157 -0.00002 0.00008 0.00146 0.00161 2.70318 R55 2.65511 -0.00016 0.00017 -0.00375 -0.00357 2.65154 R56 2.90082 0.00023 0.00012 -0.00163 -0.00152 2.89930 R57 2.07458 -0.00010 0.00059 -0.00021 0.00037 2.07496 R58 2.67225 -0.00017 -0.00048 -0.00318 -0.00366 2.66858 R59 2.94821 0.00055 -0.00236 -0.01231 -0.01478 2.93342 R60 2.06591 -0.00025 0.00089 -0.00025 0.00063 2.06654 R61 2.69473 -0.00003 0.00040 0.00396 0.00436 2.69909 R62 2.06695 -0.00013 0.00053 -0.00098 -0.00045 2.06650 R63 2.70497 -0.00066 -0.00008 -0.00444 -0.00452 2.70045 R64 1.84095 0.00025 0.00006 0.00183 0.00189 1.84284 R65 1.83459 0.00020 -0.00016 -0.00030 -0.00046 1.83413 R66 2.52635 -0.00061 -0.00066 -0.01017 -0.01083 2.51551 R67 2.29718 0.00071 0.00079 0.00362 0.00441 2.30160 R68 2.73043 0.00003 0.00016 0.00265 0.00281 2.73324 R69 2.06506 -0.00021 0.00035 -0.00143 -0.00108 2.06398 R70 2.06485 -0.00010 0.00054 0.00005 0.00059 2.06544 R71 2.05913 -0.00017 0.00055 -0.00098 -0.00043 2.05870 R72 2.91434 0.00014 0.00005 0.00208 0.00214 2.91648 R73 2.07210 -0.00025 0.00079 -0.00057 0.00022 2.07232 R74 2.70349 0.00020 -0.00056 -0.00157 -0.00214 2.70135 R75 2.92125 0.00067 -0.00091 0.00215 0.00124 2.92249 R76 2.93104 0.00000 -0.00029 -0.00058 -0.00088 2.93016 R77 2.07055 -0.00011 0.00051 -0.00086 -0.00036 2.07020 R78 2.73977 0.00027 0.00081 0.00758 0.00837 2.74814 R79 2.60837 -0.00081 -0.00065 -0.00899 -0.00964 2.59873 R80 2.91268 -0.00012 0.00008 0.00035 0.00045 2.91312 R81 2.07409 -0.00018 0.00048 -0.00072 -0.00025 2.07385 R82 2.69802 0.00053 0.00032 0.00471 0.00503 2.70305 R83 2.90702 0.00009 0.00009 -0.00109 -0.00100 2.90602 R84 2.07208 -0.00026 0.00063 -0.00139 -0.00077 2.07132 R85 2.66256 0.00062 -0.00020 0.00086 0.00067 2.66323 R86 2.07054 -0.00015 0.00064 -0.00023 0.00041 2.07095 R87 1.84531 0.00013 0.00020 0.00214 0.00234 1.84765 R88 1.83262 -0.00022 -0.00028 -0.00171 -0.00199 1.83062 R89 1.84715 0.00001 -0.00005 0.00077 0.00073 1.84788 R90 2.52894 -0.00042 0.00064 -0.00113 -0.00050 2.52844 R91 2.28856 -0.00029 0.00053 0.00023 0.00076 2.28932 R92 1.85898 -0.00030 0.00021 0.00093 0.00114 1.86012 A1 2.15179 0.00024 0.00021 0.00474 0.00480 2.15659 A2 2.09698 0.00052 0.00038 0.01113 0.01158 2.10855 A3 2.03261 -0.00075 -0.00067 -0.01595 -0.01655 2.01606 A4 1.92818 0.00006 -0.00017 0.00052 0.00036 1.92854 A5 1.89378 0.00013 0.00120 0.00335 0.00436 1.89813 A6 1.92691 0.00004 -0.00006 0.00670 0.00672 1.93363 A7 1.87795 -0.00005 -0.00048 -0.00428 -0.00471 1.87325 A8 1.96685 0.00006 0.00002 0.00098 0.00094 1.96778 A9 1.86714 -0.00024 -0.00047 -0.00773 -0.00815 1.85899 A10 1.88666 0.00025 0.00098 0.00518 0.00602 1.89269 A11 1.89935 -0.00014 -0.00101 -0.00682 -0.00775 1.89160 A12 1.96007 -0.00023 0.00037 0.00009 0.00041 1.96048 A13 1.90146 -0.00009 -0.00085 -0.00519 -0.00600 1.89546 A14 1.95070 -0.00009 0.00076 0.00433 0.00511 1.95581 A15 1.86440 0.00029 -0.00036 0.00175 0.00137 1.86577 A16 1.92577 -0.00006 0.00070 0.00106 0.00167 1.92744 A17 1.87576 -0.00007 0.00063 0.00289 0.00354 1.87930 A18 1.85785 0.00003 -0.00045 -0.00258 -0.00298 1.85487 A19 1.91050 0.00006 -0.00014 0.00037 0.00029 1.91079 A20 1.96493 -0.00004 -0.00027 -0.00075 -0.00103 1.96389 A21 1.92649 0.00006 -0.00042 -0.00088 -0.00131 1.92518 A22 2.13477 -0.00029 0.00016 -0.00313 -0.00312 2.13165 A23 2.05238 0.00023 0.00017 0.00052 0.00075 2.05312 A24 2.09565 0.00006 -0.00031 0.00280 0.00256 2.09821 A25 2.00875 -0.00009 0.00129 0.00807 0.00914 2.01789 A26 2.05866 -0.00021 -0.00056 -0.00563 -0.00619 2.05247 A27 1.88101 -0.00001 0.00084 0.00424 0.00508 1.88610 A28 1.88754 -0.00005 0.00022 0.00176 0.00198 1.88951 A29 2.10754 -0.00121 0.00003 -0.02364 -0.02361 2.08393 A30 2.09378 0.00035 -0.00010 0.00675 0.00665 2.10043 A31 2.08180 0.00087 0.00009 0.01682 0.01690 2.09871 A32 2.16865 -0.00062 -0.00202 -0.02695 -0.02897 2.13968 A33 1.93823 0.00039 0.00051 0.00416 0.00466 1.94289 A34 1.94300 0.00004 -0.00200 -0.01044 -0.01244 1.93056 A35 1.82403 0.00017 0.00086 0.00782 0.00867 1.83270 A36 1.92883 -0.00049 0.00060 -0.00162 -0.00102 1.92781 A37 1.90496 -0.00015 -0.00008 -0.00181 -0.00191 1.90305 A38 1.92192 0.00007 0.00014 0.00251 0.00267 1.92459 A39 1.89326 0.00013 -0.00046 0.00348 0.00300 1.89626 A40 1.93947 -0.00008 0.00085 0.00523 0.00589 1.94536 A41 1.96345 -0.00005 -0.00318 -0.02205 -0.02514 1.93831 A42 1.90717 -0.00008 0.00084 0.00338 0.00420 1.91137 A43 1.85202 -0.00002 0.00115 0.00367 0.00472 1.85674 A44 1.90580 0.00011 0.00091 0.00671 0.00767 1.91348 A45 1.92790 -0.00012 0.00021 -0.00268 -0.00242 1.92547 A46 1.95693 0.00015 0.00040 0.00525 0.00555 1.96248 A47 1.88147 -0.00138 -0.00204 -0.00912 -0.01119 1.87029 A48 1.82758 -0.00033 0.00142 -0.00284 -0.00141 1.82617 A49 1.91472 -0.00030 0.00252 0.00029 0.00276 1.91748 A50 1.95534 0.00202 -0.00228 0.00931 0.00711 1.96245 A51 1.92853 0.00006 -0.00146 -0.00827 -0.00982 1.91871 A52 1.85316 0.00028 0.00126 0.00564 0.00691 1.86007 A53 1.95563 -0.00080 -0.00134 -0.00412 -0.00538 1.95026 A54 1.88704 -0.00034 0.00104 0.00235 0.00345 1.89049 A55 1.89716 0.00075 0.00101 0.00679 0.00775 1.90491 A56 1.94118 0.00004 -0.00046 -0.00245 -0.00295 1.93824 A57 1.92115 -0.00045 -0.00066 -0.00294 -0.00372 1.91744 A58 1.88208 0.00012 -0.00053 -0.00161 -0.00218 1.87991 A59 1.96540 0.00014 0.00073 0.00215 0.00291 1.96831 A60 1.90185 0.00014 -0.00115 -0.00708 -0.00827 1.89359 A61 1.94325 0.00001 0.00198 0.00728 0.00932 1.95257 A62 1.84673 0.00007 -0.00051 0.00171 0.00122 1.84795 A63 1.91010 0.00045 -0.00317 -0.01607 -0.01939 1.89071 A64 1.88408 -0.00081 0.00382 0.01422 0.01820 1.90227 A65 1.91934 0.00016 -0.00089 -0.00521 -0.00642 1.91292 A66 1.91472 0.00034 0.00051 0.01159 0.01198 1.92671 A67 1.91818 -0.00018 -0.00106 -0.00711 -0.00825 1.90992 A68 1.91711 0.00005 0.00088 0.00291 0.00389 1.92099 A69 1.97357 0.00017 -0.00060 0.00266 0.00194 1.97552 A70 2.02961 -0.00012 0.00097 0.01130 0.01227 2.04188 A71 1.89090 0.00086 -0.00123 0.00433 0.00310 1.89400 A72 1.86975 -0.00003 0.00173 0.00979 0.01152 1.88127 A73 1.95818 0.00027 0.00099 0.00694 0.00792 1.96610 A74 2.15407 -0.00031 -0.00162 -0.01500 -0.01662 2.13744 A75 2.16925 0.00003 0.00064 0.00772 0.00836 2.17761 A76 2.01320 -0.00013 0.00018 -0.00128 -0.00110 2.01210 A77 1.92653 0.00006 0.00001 0.00066 0.00066 1.92719 A78 1.92567 0.00005 -0.00011 0.00020 0.00008 1.92575 A79 1.83824 0.00007 -0.00037 -0.00004 -0.00042 1.83782 A80 1.90551 -0.00005 0.00012 -0.00050 -0.00037 1.90514 A81 1.93384 -0.00006 0.00019 -0.00003 0.00016 1.93400 A82 1.93355 -0.00006 0.00015 -0.00025 -0.00010 1.93345 A83 1.89674 0.00040 0.00030 0.00133 0.00179 1.89853 A84 1.90615 0.00062 0.00052 0.00422 0.00426 1.91042 A85 1.95114 -0.00382 -0.00366 -0.04529 -0.04887 1.90227 A86 1.90403 -0.00051 0.00168 0.01328 0.01480 1.91883 A87 1.87286 0.00152 0.00245 0.01867 0.02081 1.89367 A88 1.93188 0.00182 -0.00110 0.00908 0.00767 1.93955 A89 1.93567 -0.00006 -0.00013 -0.00006 -0.00011 1.93556 A90 1.95681 -0.00007 0.00060 0.00416 0.00463 1.96144 A91 1.90015 -0.00054 0.00068 0.00072 0.00139 1.90154 A92 1.82008 0.00007 -0.00082 -0.00153 -0.00230 1.81778 A93 1.93265 0.00033 0.00006 0.00398 0.00401 1.93666 A94 1.91790 0.00031 -0.00046 -0.00735 -0.00777 1.91013 A95 1.90224 -0.00020 0.00071 -0.00526 -0.00461 1.89763 A96 1.87678 -0.00010 -0.00045 -0.00190 -0.00224 1.87453 A97 1.96542 -0.00001 -0.00020 -0.00188 -0.00216 1.96326 A98 1.89539 0.00017 -0.00012 0.00224 0.00211 1.89750 A99 1.88680 0.00007 -0.00035 0.00150 0.00117 1.88797 A100 1.93602 0.00007 0.00043 0.00526 0.00568 1.94170 A101 1.93018 -0.00043 -0.00036 -0.01069 -0.01135 1.91883 A102 1.91338 0.00017 0.00049 0.00731 0.00783 1.92122 A103 1.90049 -0.00043 0.00061 -0.00423 -0.00349 1.89701 A104 1.90230 0.00016 -0.00126 0.00023 -0.00084 1.90146 A105 1.95658 0.00038 0.00084 0.00176 0.00254 1.95912 A106 1.85938 0.00018 -0.00032 0.00652 0.00614 1.86552 A107 1.89034 -0.00276 -0.00213 -0.02398 -0.02613 1.86421 A108 1.91396 0.00306 0.00054 0.01698 0.01777 1.93172 A109 1.92994 -0.00054 0.00034 -0.00389 -0.00391 1.92602 A110 1.90937 -0.00010 0.00164 0.01036 0.01163 1.92101 A111 1.90748 0.00022 0.00059 -0.00512 -0.00452 1.90296 A112 1.91251 0.00008 -0.00096 0.00545 0.00460 1.91712 A113 1.94485 -0.00034 0.00078 0.00358 0.00425 1.94911 A114 2.05135 0.00054 0.00014 -0.00069 -0.00054 2.05080 A115 1.86048 0.00016 0.00008 0.00105 0.00113 1.86161 A116 1.87432 -0.00014 0.00017 -0.00076 -0.00058 1.87374 A117 1.97382 0.00085 0.00156 0.01816 0.01868 1.99250 A118 2.13874 -0.00164 -0.00174 -0.02594 -0.02870 2.11005 A119 2.16965 0.00084 0.00043 0.01102 0.01039 2.18004 A120 2.01640 -0.00024 0.00028 -0.00301 -0.00274 2.01367 A121 1.92702 0.00005 0.00026 0.00250 0.00276 1.92978 A122 1.91483 -0.00030 -0.00074 -0.00808 -0.00882 1.90601 A123 1.83599 0.00004 -0.00020 0.00096 0.00076 1.83675 A124 1.91344 0.00020 0.00056 0.00490 0.00546 1.91890 A125 1.93859 -0.00004 0.00007 -0.00068 -0.00062 1.93797 A126 1.93284 0.00004 -0.00001 0.00006 0.00005 1.93289 A127 1.89248 -0.00004 0.00100 0.00254 0.00357 1.89605 A128 1.97642 -0.00031 0.00006 -0.00504 -0.00506 1.97136 A129 1.96676 0.00008 -0.00041 0.00522 0.00482 1.97158 A130 1.83762 -0.00008 0.00088 0.00019 0.00109 1.83872 A131 1.87062 -0.00013 0.00018 -0.00381 -0.00366 1.86696 A132 1.91226 0.00048 -0.00155 0.00058 -0.00092 1.91135 A133 1.93866 0.00025 -0.00018 0.00075 0.00052 1.93918 A134 1.91431 -0.00007 -0.00080 -0.01036 -0.01127 1.90305 A135 1.95575 -0.00043 0.00011 -0.00095 -0.00077 1.95497 A136 1.90493 -0.00018 -0.00058 -0.00604 -0.00667 1.89825 A137 1.87631 0.00009 0.00069 0.00697 0.00764 1.88395 A138 1.87191 0.00035 0.00081 0.01006 0.01092 1.88283 A139 1.95498 0.00005 -0.00012 -0.00233 -0.00251 1.95246 A140 1.89206 -0.00006 0.00064 0.00326 0.00391 1.89597 A141 1.91893 -0.00027 -0.00110 -0.00771 -0.00878 1.91016 A142 1.89671 0.00002 0.00008 0.00077 0.00088 1.89758 A143 1.87584 0.00018 0.00057 0.00545 0.00601 1.88185 A144 1.92542 0.00009 -0.00007 0.00064 0.00055 1.92597 A145 1.93101 -0.00005 0.00034 -0.00010 0.00021 1.93122 A146 1.86421 -0.00003 0.00046 0.00047 0.00093 1.86514 A147 1.96975 0.00007 -0.00018 -0.00115 -0.00131 1.96844 A148 1.88161 0.00001 -0.00007 -0.00134 -0.00142 1.88020 A149 1.95909 0.00004 -0.00035 -0.00016 -0.00048 1.95861 A150 1.85167 -0.00005 -0.00016 0.00239 0.00222 1.85388 A151 1.88788 0.00002 -0.00028 0.00233 0.00204 1.88992 A152 1.93907 -0.00032 0.00060 -0.00884 -0.00824 1.93083 A153 1.90413 0.00023 -0.00002 0.00325 0.00317 1.90731 A154 1.92056 0.00024 -0.00028 -0.00119 -0.00153 1.91904 A155 1.90463 -0.00008 0.00070 0.00807 0.00879 1.91341 A156 1.90715 -0.00008 -0.00070 -0.00323 -0.00391 1.90324 A157 1.99234 0.00002 -0.00054 -0.00685 -0.00759 1.98475 A158 1.83632 -0.00044 0.00000 -0.00645 -0.00645 1.82987 A159 1.88156 0.00040 0.00086 0.00989 0.01074 1.89230 A160 1.89394 0.00037 -0.00052 0.00089 0.00037 1.89431 A161 1.97980 0.00043 -0.00034 -0.00520 -0.00589 1.97390 A162 2.15884 0.00026 0.00012 0.00263 0.00240 2.16124 A163 2.14448 -0.00069 0.00024 0.00203 0.00192 2.14640 A164 1.86450 -0.00084 0.00268 0.00116 0.00385 1.86835 D1 0.00924 0.00004 0.00227 0.01764 0.01995 0.02919 D2 -3.10261 0.00001 0.00173 0.00981 0.01155 -3.09106 D3 3.08387 0.00016 0.00079 0.01545 0.01627 3.10014 D4 -0.02797 0.00013 0.00025 0.00762 0.00787 -0.02010 D5 -0.33878 0.00008 0.00143 0.01215 0.01366 -0.32512 D6 2.86749 -0.00008 0.00283 0.01333 0.01620 2.88369 D7 2.62045 -0.00017 -0.00111 -0.07313 -0.07424 2.54621 D8 -0.50986 -0.00037 -0.00285 -0.06628 -0.06914 -0.57900 D9 -0.58366 -0.00002 -0.00246 -0.07448 -0.07694 -0.66059 D10 2.56922 -0.00022 -0.00420 -0.06763 -0.07183 2.49738 D11 0.93252 0.00007 0.00448 0.01669 0.02115 0.95366 D12 -1.13016 0.00011 0.00550 0.02375 0.02922 -1.10094 D13 3.09256 -0.00002 0.00637 0.02594 0.03227 3.12483 D14 -1.12228 0.00003 0.00444 0.01958 0.02405 -1.09823 D15 3.09823 0.00006 0.00546 0.02663 0.03212 3.13035 D16 1.03777 -0.00007 0.00634 0.02883 0.03517 1.07294 D17 3.11991 0.00021 0.00433 0.02316 0.02751 -3.13576 D18 1.05723 0.00025 0.00535 0.03022 0.03558 1.09282 D19 -1.00323 0.00012 0.00623 0.03241 0.03863 -0.96459 D20 0.89494 -0.00018 -0.00459 -0.03067 -0.03530 0.85964 D21 -1.19159 -0.00029 -0.00478 -0.03072 -0.03548 -1.22706 D22 2.97393 -0.00020 -0.00427 -0.02522 -0.02955 2.94438 D23 -2.82085 -0.00041 0.00400 -0.01243 -0.00852 -2.82937 D24 -0.65555 -0.00026 0.00375 -0.00597 -0.00223 -0.65778 D25 1.40491 -0.00044 0.00287 -0.01557 -0.01260 1.39231 D26 0.79444 -0.00005 -0.00050 0.01152 0.01095 0.80538 D27 2.87645 -0.00005 0.00010 0.01432 0.01439 2.89084 D28 -1.34257 0.00001 -0.00030 0.01343 0.01310 -1.32947 D29 2.85577 -0.00012 -0.00162 0.00343 0.00176 2.85753 D30 -1.34540 -0.00012 -0.00102 0.00623 0.00520 -1.34020 D31 0.71876 -0.00006 -0.00142 0.00533 0.00391 0.72267 D32 -1.37125 0.00013 -0.00215 0.00489 0.00269 -1.36856 D33 0.71076 0.00013 -0.00155 0.00769 0.00613 0.71689 D34 2.77493 0.00019 -0.00195 0.00680 0.00484 2.77977 D35 -0.83990 -0.00009 -0.00292 -0.02196 -0.02482 -0.86472 D36 1.28400 0.00000 -0.00083 -0.01201 -0.01290 1.27110 D37 -2.92094 0.00002 -0.00166 -0.01478 -0.01644 -2.93738 D38 -0.26242 0.00004 -0.00249 -0.02712 -0.02964 -0.29206 D39 2.84871 0.00007 -0.00193 -0.01914 -0.02107 2.82764 D40 -2.32322 0.00012 -0.00359 -0.03153 -0.03515 -2.35837 D41 0.78790 0.00016 -0.00303 -0.02355 -0.02657 0.76133 D42 1.81039 0.00002 -0.00276 -0.03015 -0.03295 1.77744 D43 -1.36167 0.00005 -0.00219 -0.02217 -0.02437 -1.38604 D44 2.93901 -0.00014 -0.00599 -0.05970 -0.06574 2.87328 D45 0.82691 -0.00007 -0.00640 -0.05886 -0.06521 0.76169 D46 -1.31371 -0.00017 -0.00571 -0.05818 -0.06389 -1.37760 D47 2.06761 0.00014 0.00083 0.02268 0.02373 2.09133 D48 -2.13246 0.00033 0.00190 0.03582 0.03757 -2.09489 D49 -0.04113 -0.00001 0.00475 0.04492 0.04959 0.00846 D50 -0.22955 -0.00066 -0.00714 -0.09833 -0.10546 -0.33500 D51 2.90084 -0.00045 -0.00542 -0.10519 -0.11062 2.79022 D52 -0.72674 0.00042 0.02188 0.17222 0.19412 -0.53262 D53 1.43046 0.00010 0.02159 0.16561 0.18722 1.61768 D54 -2.77850 0.00030 0.02124 0.16786 0.18906 -2.58943 D55 -3.12051 -0.00035 0.00650 0.04930 0.05566 -3.06485 D56 1.09855 0.00017 0.00343 0.03471 0.03814 1.13670 D57 -1.01107 0.00001 0.00268 0.02824 0.03098 -0.98009 D58 1.06579 -0.00028 0.00525 0.03970 0.04486 1.11065 D59 -0.99834 0.00024 0.00218 0.02511 0.02734 -0.97099 D60 -3.10795 0.00008 0.00143 0.01864 0.02018 -3.08778 D61 -1.07723 -0.00033 0.00574 0.04309 0.04873 -1.02849 D62 -3.14135 0.00020 0.00268 0.02850 0.03122 -3.11013 D63 1.03222 0.00004 0.00192 0.02203 0.02405 1.05627 D64 1.06231 -0.00067 -0.00224 -0.02699 -0.02928 1.03303 D65 -1.02631 -0.00072 -0.00273 -0.03675 -0.03948 -1.06579 D66 -3.04498 -0.00071 -0.00506 -0.04673 -0.05184 -3.09682 D67 2.78653 -0.00012 -0.00825 -0.09173 -0.10005 2.68648 D68 -0.41514 -0.00029 -0.00804 -0.09731 -0.10539 -0.52054 D69 -1.42899 0.00000 -0.00984 -0.09739 -0.10726 -1.53625 D70 1.65253 -0.00017 -0.00963 -0.10296 -0.11261 1.53992 D71 0.62472 -0.00006 -0.00779 -0.08801 -0.09572 0.52900 D72 -2.57696 -0.00023 -0.00758 -0.09358 -0.10106 -2.67802 D73 2.96482 -0.00008 0.00615 0.01603 0.02217 2.98699 D74 0.92260 0.00013 0.00496 0.01431 0.01927 0.94188 D75 -1.19991 0.00038 0.00549 0.01607 0.02157 -1.17834 D76 0.93363 0.00032 0.00401 0.01803 0.02205 0.95569 D77 -1.10859 0.00053 0.00281 0.01631 0.01916 -1.08943 D78 3.05208 0.00077 0.00335 0.01807 0.02146 3.07354 D79 -1.22654 -0.00136 0.00809 0.00921 0.01733 -1.20921 D80 3.01443 -0.00115 0.00689 0.00750 0.01443 3.02886 D81 0.89191 -0.00091 0.00742 0.00926 0.01673 0.90865 D82 -1.02572 0.00012 -0.00136 -0.00128 -0.00256 -1.02827 D83 -3.11652 0.00038 -0.00270 0.00090 -0.00173 -3.11825 D84 1.09254 -0.00011 -0.00540 -0.00260 -0.00793 1.08462 D85 -2.81305 0.00164 0.01243 0.07589 0.08827 -2.72478 D86 -0.71291 0.00049 0.01292 0.06732 0.08023 -0.63268 D87 1.30900 0.00109 0.01490 0.06954 0.08449 1.39349 D88 -0.88827 -0.00030 -0.00261 -0.00870 -0.01125 -0.89952 D89 1.18445 -0.00031 -0.00469 -0.01987 -0.02455 1.15990 D90 -3.06786 -0.00007 -0.00523 -0.01757 -0.02278 -3.09064 D91 1.13289 -0.00012 -0.00130 -0.00510 -0.00636 1.12653 D92 -3.07757 -0.00013 -0.00338 -0.01627 -0.01967 -3.09723 D93 -1.04669 0.00011 -0.00392 -0.01396 -0.01789 -1.06458 D94 -3.04100 0.00017 -0.00066 -0.00271 -0.00330 -3.04431 D95 -0.96828 0.00016 -0.00274 -0.01388 -0.01660 -0.98488 D96 1.06260 0.00039 -0.00328 -0.01158 -0.01483 1.04777 D97 0.60672 -0.00010 0.00030 -0.01357 -0.01322 0.59350 D98 2.74312 -0.00004 -0.00172 -0.02202 -0.02380 2.71933 D99 -1.46446 0.00004 -0.00009 -0.01633 -0.01642 -1.48088 D100 -1.15605 -0.00018 0.00140 -0.00216 -0.00081 -1.15687 D101 0.92413 0.00007 0.00012 -0.00651 -0.00638 0.91775 D102 3.03440 0.00009 -0.00031 -0.00610 -0.00646 3.02794 D103 3.06657 -0.00015 0.00311 0.00575 0.00883 3.07540 D104 -1.13643 0.00010 0.00183 0.00140 0.00326 -1.13318 D105 0.97383 0.00012 0.00141 0.00180 0.00318 0.97702 D106 1.03618 -0.00033 0.00329 0.00376 0.00703 1.04321 D107 3.11637 -0.00008 0.00201 -0.00060 0.00146 3.11782 D108 -1.05655 -0.00006 0.00159 -0.00019 0.00138 -1.05517 D109 1.35156 -0.00020 0.00571 0.05479 0.06051 1.41207 D110 -0.81588 0.00029 0.00452 0.05145 0.05597 -0.75991 D111 -2.87973 0.00007 0.00515 0.05505 0.06019 -2.81954 D112 2.31331 -0.00198 0.01289 -0.04568 -0.03244 2.28087 D113 -1.88729 -0.00197 0.01391 -0.03757 -0.02394 -1.91122 D114 0.22363 -0.00022 0.01329 -0.02221 -0.00899 0.21464 D115 3.10517 -0.00010 0.00038 -0.00407 -0.00372 3.10144 D116 0.02427 0.00008 0.00026 0.00248 0.00277 0.02705 D117 -1.07630 0.00001 0.00005 0.00067 0.00072 -1.07558 D118 1.03131 0.00001 0.00013 0.00061 0.00074 1.03205 D119 3.11870 0.00001 0.00004 0.00039 0.00043 3.11913 D120 -2.71671 0.00198 0.00365 0.07963 0.08304 -2.63367 D121 1.48100 -0.00003 0.00330 0.06730 0.07052 1.55153 D122 -0.61300 -0.00020 0.00312 0.05746 0.06056 -0.55244 D123 1.49109 0.00199 0.00114 0.06039 0.06153 1.55262 D124 -0.59438 -0.00001 0.00080 0.04806 0.04902 -0.54537 D125 -2.68839 -0.00018 0.00062 0.03822 0.03906 -2.64933 D126 -0.65285 0.00181 0.00467 0.07637 0.08090 -0.57195 D127 -2.73832 -0.00019 0.00432 0.06404 0.06838 -2.66993 D128 1.45086 -0.00037 0.00415 0.05420 0.05842 1.50929 D129 1.29051 0.00047 -0.00323 -0.02864 -0.03180 1.25870 D130 -0.78034 -0.00008 -0.00488 -0.04050 -0.04540 -0.82573 D131 -2.83729 -0.00271 -0.00825 -0.07678 -0.08521 -2.92250 D132 2.38508 -0.00055 -0.03260 -0.30609 -0.33834 2.04674 D133 -0.80196 0.00078 -0.02752 -0.22988 -0.25761 -1.05957 D134 -1.82006 -0.00132 -0.03278 -0.31890 -0.35162 -2.17167 D135 1.27609 0.00002 -0.02771 -0.24269 -0.27088 1.00521 D136 0.25586 0.00002 -0.02989 -0.28644 -0.31591 -0.06005 D137 -2.93118 0.00135 -0.02481 -0.21023 -0.23518 3.11683 D138 1.58067 0.00016 -0.00179 0.00513 0.00336 1.58403 D139 -0.47085 0.00012 -0.00178 0.00634 0.00454 -0.46631 D140 -2.60888 0.00011 -0.00188 0.00224 0.00034 -2.60854 D141 -0.44606 0.00015 -0.00107 0.00447 0.00340 -0.44266 D142 -2.49758 0.00011 -0.00105 0.00568 0.00459 -2.49299 D143 1.64757 0.00009 -0.00115 0.00159 0.00039 1.64796 D144 -2.57189 0.00018 -0.00134 0.01053 0.00923 -2.56266 D145 1.65978 0.00014 -0.00133 0.01174 0.01041 1.67020 D146 -0.47825 0.00013 -0.00143 0.00765 0.00621 -0.47204 D147 -0.70413 -0.00007 0.00249 -0.00557 -0.00296 -0.70708 D148 -2.79958 -0.00001 0.00283 -0.00676 -0.00385 -2.80344 D149 1.41151 -0.00059 0.00344 -0.00698 -0.00351 1.40800 D150 -2.37911 0.00004 0.00113 -0.01170 -0.01065 -2.38976 D151 -0.24665 -0.00017 0.00146 -0.00874 -0.00727 -0.25392 D152 1.75478 0.00028 0.00024 -0.01261 -0.01231 1.74248 D153 1.05831 0.00012 -0.00109 0.01770 0.01643 1.07474 D154 -3.12688 0.00016 -0.00256 0.01592 0.01321 -3.11367 D155 -1.09893 0.00022 -0.00232 0.02542 0.02297 -1.07596 D156 3.09801 -0.00001 -0.00131 0.01377 0.01239 3.11040 D157 -1.08717 0.00003 -0.00278 0.01200 0.00917 -1.07800 D158 0.94077 0.00009 -0.00254 0.02149 0.01893 0.95971 D159 -1.08327 0.00021 -0.00106 0.02227 0.02115 -1.06212 D160 1.01473 0.00025 -0.00253 0.02050 0.01792 1.03265 D161 3.04268 0.00031 -0.00230 0.02999 0.02769 3.07036 D162 1.17588 -0.00010 -0.00233 -0.02177 -0.02404 1.15184 D163 -3.00477 -0.00031 -0.00181 -0.02851 -0.03036 -3.03513 D164 -0.92847 -0.00002 -0.00192 -0.02176 -0.02369 -0.95216 D165 -2.58866 0.00118 0.00208 -0.03351 -0.03144 -2.62010 D166 -0.51781 -0.00042 0.00079 -0.04638 -0.04561 -0.56342 D167 1.57311 -0.00016 0.00193 -0.04298 -0.04111 1.53200 D168 1.58990 0.00113 0.00250 -0.03604 -0.03354 1.55636 D169 -2.62243 -0.00046 0.00121 -0.04891 -0.04772 -2.67015 D170 -0.53152 -0.00020 0.00235 -0.04551 -0.04322 -0.57473 D171 -0.46413 0.00058 0.00319 -0.04530 -0.04214 -0.50627 D172 1.60672 -0.00101 0.00189 -0.05817 -0.05632 1.55040 D173 -2.58555 -0.00075 0.00304 -0.05477 -0.05181 -2.63736 D174 1.62838 -0.00031 0.00549 0.03876 0.04412 1.67251 D175 -0.51306 0.00028 0.00496 0.05412 0.05924 -0.45382 D176 -2.59251 -0.00024 0.00621 0.04874 0.05491 -2.53760 D177 2.65634 0.00008 0.00393 0.07234 0.07630 2.73265 D178 -1.51713 0.00019 0.00377 0.06696 0.07071 -1.44642 D179 0.58652 0.00004 0.00326 0.05950 0.06275 0.64927 D180 -3.07919 0.00098 0.00955 0.10264 0.11297 -2.96622 D181 0.10879 -0.00030 0.00446 0.02598 0.02966 0.13846 D182 -1.06585 0.00014 0.00499 0.04730 0.05230 -1.01354 D183 1.04492 0.00022 0.00538 0.04976 0.05513 1.10005 D184 3.12456 0.00013 0.00489 0.04624 0.05113 -3.10749 D185 -2.60681 -0.00032 0.00395 -0.00207 0.00186 -2.60495 D186 1.55520 -0.00008 0.00357 0.00803 0.01160 1.56680 D187 -0.53730 -0.00008 0.00416 0.00771 0.01187 -0.52542 D188 1.64376 -0.00001 0.00218 -0.00099 0.00118 1.64494 D189 -0.47742 0.00023 0.00180 0.00910 0.01092 -0.46650 D190 -2.56992 0.00023 0.00240 0.00878 0.01120 -2.55872 D191 -0.53907 -0.00046 0.00458 -0.00197 0.00260 -0.53646 D192 -2.66025 -0.00022 0.00419 0.00813 0.01234 -2.64790 D193 1.53044 -0.00023 0.00479 0.00781 0.01262 1.54306 D194 -0.61800 -0.00033 -0.00236 -0.02229 -0.02463 -0.64263 D195 -2.68273 -0.00005 -0.00417 -0.02278 -0.02692 -2.70964 D196 1.59391 -0.00008 -0.00411 -0.01873 -0.02281 1.57110 D197 2.43564 0.00014 0.00331 0.02680 0.03007 2.46571 D198 -0.71797 -0.00022 0.00527 -0.02314 -0.01790 -0.73587 D199 -1.76706 0.00004 0.00441 0.03052 0.03492 -1.73213 D200 1.36252 -0.00032 0.00638 -0.01943 -0.01305 1.34947 D201 0.21827 0.00012 0.00477 0.02903 0.03384 0.25211 D202 -2.93534 -0.00024 0.00674 -0.02091 -0.01413 -2.94947 D203 1.58188 -0.00007 -0.00196 -0.02721 -0.02917 1.55271 D204 -0.51079 -0.00008 -0.00240 -0.02887 -0.03127 -0.54206 D205 -2.61688 0.00001 -0.00205 -0.02703 -0.02908 -2.64596 D206 -0.52542 0.00005 -0.00058 -0.01330 -0.01384 -0.53926 D207 -2.61809 0.00003 -0.00102 -0.01496 -0.01595 -2.63404 D208 1.55901 0.00013 -0.00067 -0.01311 -0.01375 1.54526 D209 -2.60233 -0.00007 -0.00113 -0.01844 -0.01956 -2.62190 D210 1.58818 -0.00009 -0.00157 -0.02010 -0.02167 1.56651 D211 -0.51791 0.00001 -0.00123 -0.01826 -0.01947 -0.53738 D212 1.16204 0.00024 0.00189 0.02611 0.02802 1.19005 D213 -0.96556 0.00009 0.00299 0.03557 0.03852 -0.92704 D214 -2.99330 -0.00012 0.00205 0.02506 0.02708 -2.96621 D215 0.84738 -0.00050 -0.01141 -0.12592 -0.13735 0.71002 D216 2.98227 -0.00040 -0.01110 -0.12085 -0.13198 2.85029 D217 -1.25436 -0.00038 -0.01101 -0.11914 -0.13010 -1.38446 D218 -0.51168 0.00000 0.00008 0.00284 0.00295 -0.50873 D219 1.53171 -0.00002 0.00043 0.00147 0.00191 1.53362 D220 -2.72328 -0.00007 0.00042 0.00404 0.00446 -2.71882 D221 1.57828 -0.00003 0.00085 0.00596 0.00683 1.58511 D222 -2.66152 -0.00005 0.00121 0.00459 0.00579 -2.65573 D223 -0.63332 -0.00010 0.00119 0.00716 0.00834 -0.62498 D224 -2.62124 0.00019 0.00114 0.01023 0.01140 -2.60984 D225 -0.57785 0.00016 0.00149 0.00885 0.01036 -0.56749 D226 1.45035 0.00012 0.00148 0.01142 0.01291 1.46325 D227 1.51431 0.00061 0.02288 0.21169 0.23460 1.74891 D228 -2.63677 0.00063 0.02243 0.20762 0.23001 -2.40676 D229 -0.57155 0.00081 0.02282 0.21212 0.23495 -0.33660 D230 -1.05418 0.00004 -0.00039 0.00592 0.00552 -1.04866 D231 1.03618 0.00001 -0.00054 0.00239 0.00184 1.03802 D232 3.12714 0.00001 -0.00029 0.00958 0.00927 3.13641 D233 -3.08682 0.00009 -0.00108 0.00618 0.00512 -3.08171 D234 -0.99646 0.00006 -0.00123 0.00265 0.00143 -0.99503 D235 1.09450 0.00006 -0.00097 0.00984 0.00886 1.10336 D236 1.16332 0.00012 -0.00064 0.00419 0.00356 1.16688 D237 -3.02951 0.00009 -0.00079 0.00066 -0.00012 -3.02963 D238 -0.93854 0.00009 -0.00053 0.00784 0.00730 -0.93124 D239 1.05933 -0.00006 0.00001 0.01268 0.01269 1.07202 D240 -1.13724 -0.00008 -0.00001 0.01387 0.01387 -1.12338 D241 3.09498 -0.00009 0.00037 0.01411 0.01448 3.10946 D242 -0.00686 -0.00026 0.00208 -0.02688 -0.02479 -0.03165 D243 -3.13655 0.00008 0.00013 0.02259 0.02271 -3.11384 Item Value Threshold Converged? Maximum Force 0.003821 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 2.249451 0.001800 NO RMS Displacement 0.295487 0.001200 NO Predicted change in Energy=-1.622959D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 14:53:08 2014, MaxMem= 1048576000 cpu: 3.3 (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 -7.265736 0.925003 0.827343 2 6 0 -5.506238 -0.081258 -0.474232 3 6 0 -6.439678 0.004441 -1.684422 4 6 0 -7.866834 -0.355804 -1.226049 5 6 0 -8.207119 0.366763 0.050050 6 1 0 -6.114519 -0.732094 -2.423226 7 1 0 -8.560886 -0.044654 -2.019804 8 1 0 -9.242072 0.468765 0.360764 9 1 0 -5.582804 -1.066144 0.000520 10 8 0 -5.928064 0.919796 0.521253 11 8 0 -4.216086 0.239492 -0.828919 12 8 0 -6.387673 1.268481 -2.314077 13 1 0 -6.490767 1.950212 -1.629981 14 8 0 -7.892139 -1.781026 -1.073610 15 1 0 -8.680704 -2.017922 -0.560609 16 6 0 -7.644525 1.688211 2.072943 17 8 0 -6.834320 1.645175 3.145663 18 8 0 -8.677147 2.320257 2.113140 19 6 0 -5.842496 0.612925 3.330009 20 1 0 -6.159059 -0.329165 2.872440 21 1 0 -4.879031 0.928922 2.925200 22 1 0 -5.772572 0.477869 4.411462 23 6 0 -2.215558 -1.095969 -0.696912 24 6 0 -0.822170 0.692469 -1.379890 25 6 0 -1.671642 1.745225 -0.642519 26 6 0 -2.402186 1.092930 0.542070 27 6 0 -3.158976 -0.162158 0.063825 28 1 0 -1.450266 -1.469053 0.001838 29 1 0 -2.425833 2.099482 -1.361283 30 1 0 -1.645190 0.785267 1.271975 31 1 0 -3.584351 -0.693651 0.921102 32 1 0 -0.424439 1.109614 -2.313229 33 8 0 -1.581379 -0.424657 -1.784122 34 8 0 0.240958 0.339221 -0.520990 35 8 0 -0.879671 2.818105 -0.165891 36 1 0 -0.155918 2.972430 -0.797669 37 8 0 -3.253330 1.993698 1.223588 38 1 0 -4.084404 2.056687 0.719842 39 6 0 -2.958088 -2.320817 -1.214844 40 8 0 -2.380284 -2.854046 -2.296913 41 8 0 -3.925357 -2.785911 -0.645869 42 6 0 -3.007534 -4.047797 -2.804289 43 1 0 -2.978047 -4.842329 -2.054286 44 1 0 -4.047531 -3.845896 -3.072083 45 1 0 -2.428318 -4.324938 -3.684943 46 6 0 2.614132 0.594345 -0.543371 47 6 0 3.751516 -1.282301 0.345162 48 6 0 3.048227 -2.087647 -0.786177 49 6 0 1.563595 -1.701765 -0.815680 50 6 0 1.415995 -0.188755 -1.129768 51 1 0 3.416960 0.622634 -1.290171 52 1 0 3.130547 -3.152476 -0.531210 53 1 0 1.041476 -2.276780 -1.585511 54 1 0 1.385247 -0.035609 -2.212097 55 1 0 3.731626 -1.835064 1.287209 56 8 0 3.074764 -0.057937 0.643753 57 8 0 5.070019 -1.003849 -0.045728 58 8 0 3.597640 -1.822318 -2.059725 59 1 0 4.510573 -2.164947 -2.047315 60 8 0 0.974120 -2.054140 0.436670 61 1 0 0.981603 -1.259562 0.993996 62 6 0 2.177236 2.020799 -0.250512 63 8 0 2.236792 2.355537 1.036488 64 8 0 1.776946 2.747786 -1.141953 65 6 0 1.618815 3.617902 1.377839 66 1 0 2.072033 4.433098 0.809532 67 1 0 0.548454 3.563895 1.163308 68 1 0 1.792492 3.742117 2.446123 69 6 0 7.434932 -1.398506 0.197754 70 6 0 7.353440 0.968055 -0.274921 71 6 0 6.530260 1.324745 0.989766 72 6 0 6.198050 0.075604 1.829815 73 6 0 6.097597 -1.169836 0.933367 74 1 0 8.071435 -2.039901 0.819093 75 1 0 5.591247 1.797583 0.675068 76 1 0 7.036540 -0.076176 2.519249 77 1 0 5.866419 -2.041255 1.556406 78 1 0 6.696793 0.734460 -1.120125 79 8 0 8.180755 -0.193596 0.009640 80 8 0 8.184679 1.995340 -0.655532 81 1 0 8.547991 2.346763 0.181408 82 8 0 7.285408 2.217924 1.813173 83 1 0 6.963462 3.119103 1.662653 84 8 0 5.053404 0.247243 2.633872 85 1 0 4.286438 0.415295 2.051016 86 6 0 7.261044 -2.115867 -1.161240 87 8 0 8.075391 -1.643577 -2.112034 88 8 0 6.514331 -3.053234 -1.338411 89 1 0 8.589439 -0.905889 -1.711434 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1293241 0.0234448 0.0214154 Leave Link 202 at Sat Mar 29 14:53:08 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 7789.0582749335 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 Sat Mar 29 14:53:08 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= 9.87D-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= 694 694 696 701 701 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 14:53:10 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 Sat Mar 29 14:53:10 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= 0.070229 0.034220 -0.017969 Rot= 0.999987 0.004834 -0.000534 0.001666 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= -2856.86903985063 Leave Link 401 at Sat Mar 29 14:53:16 2014, MaxMem= 1048576000 cpu: 45.4 (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. 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= -2856.63602817782 DIIS: error= 8.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.63602817782 IErMin= 1 ErrMin= 8.79D-03 ErrMax= 8.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-01 BMatP= 1.74D-01 IDIUse=3 WtCom= 9.12D-01 WtEn= 8.79D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.390 Goal= None Shift= 0.000 GapD= 1.390 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.34D-04 MaxDP=7.87D-02 OVMax= 1.07D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 8.33D-04 CP: 9.96D-01 E= -2856.95969451531 Delta-E= -0.323666337494 Rises=F Damp=F DIIS: error= 3.00D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95969451531 IErMin= 2 ErrMin= 3.00D-03 ErrMax= 3.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-03 BMatP= 1.74D-01 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.00D-02 Coeff-Com: 0.951D-02 0.990D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.922D-02 0.991D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.42D-04 MaxDP=4.36D-02 DE=-3.24D-01 OVMax= 4.04D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 2.40D-04 CP: 9.96D-01 1.04D+00 E= -2856.94997727842 Delta-E= 0.009717236893 Rises=F Damp=F DIIS: error= 4.85D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95969451531 IErMin= 2 ErrMin= 3.00D-03 ErrMax= 4.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-02 BMatP= 9.70D-03 IDIUse=3 WtCom= 1.26D-01 WtEn= 8.74D-01 Coeff-Com: -0.494D-01 0.658D+00 0.391D+00 Coeff-En: 0.000D+00 0.665D+00 0.335D+00 Coeff: -0.620D-02 0.664D+00 0.342D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.43D-04 MaxDP=2.88D-02 DE= 9.72D-03 OVMax= 3.27D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 4.99D-05 CP: 9.96D-01 1.07D+00 4.53D-01 E= -2856.96895060202 Delta-E= -0.018973323602 Rises=F Damp=F DIIS: error= 5.24D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96895060202 IErMin= 4 ErrMin= 5.24D-04 ErrMax= 5.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-04 BMatP= 9.70D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.24D-03 Coeff-Com: -0.257D-01 0.277D+00 0.153D+00 0.595D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.256D-01 0.276D+00 0.152D+00 0.597D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.83D-05 MaxDP=4.57D-03 DE=-1.90D-02 OVMax= 3.94D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.49D-05 CP: 9.96D-01 1.08D+00 4.51D-01 7.71D-01 E= -2856.96911934606 Delta-E= -0.000168744034 Rises=F Damp=F DIIS: error= 4.03D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96911934606 IErMin= 5 ErrMin= 4.03D-04 ErrMax= 4.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 3.38D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.03D-03 Coeff-Com: -0.648D-02 0.519D-01 0.239D-01 0.402D+00 0.528D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.301D+00 0.699D+00 Coeff: -0.645D-02 0.517D-01 0.238D-01 0.402D+00 0.529D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=2.25D-03 DE=-1.69D-04 OVMax= 1.62D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 6.44D-06 CP: 9.96D-01 1.08D+00 4.50D-01 8.94D-01 6.62D-01 E= -2856.96923104325 Delta-E= -0.000111697189 Rises=F Damp=F DIIS: error= 4.00D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96923104325 IErMin= 6 ErrMin= 4.00D-05 ErrMax= 4.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-06 BMatP= 1.50D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-03-0.214D-02-0.250D-02 0.109D+00 0.202D+00 0.694D+00 Coeff: -0.558D-03-0.214D-02-0.250D-02 0.109D+00 0.202D+00 0.694D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=2.57D-04 DE=-1.12D-04 OVMax= 5.03D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.96905731968 Delta-E= 0.000173723569 Rises=F Damp=F DIIS: error= 5.84D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96905731968 IErMin= 1 ErrMin= 5.84D-05 ErrMax= 5.84D-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= 0.206 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=2.57D-04 DE= 1.74D-04 OVMax= 4.59D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.33D-05 CP: 1.00D+00 E= -2856.96906263809 Delta-E= -0.000005318409 Rises=F Damp=F DIIS: error= 3.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96906263809 IErMin= 2 ErrMin= 3.47D-05 ErrMax= 3.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-06 BMatP= 8.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D+00 0.699D+00 Coeff: 0.301D+00 0.699D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.59D-06 MaxDP=3.31D-04 DE=-5.32D-06 OVMax= 7.02D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.59D-06 CP: 1.00D+00 9.93D-01 E= -2856.96906224497 Delta-E= 0.000000393115 Rises=F Damp=F DIIS: error= 5.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96906263809 IErMin= 2 ErrMin= 3.47D-05 ErrMax= 5.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-06 BMatP= 2.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-01 0.521D+00 0.468D+00 Coeff: 0.116D-01 0.521D+00 0.468D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=2.40D-04 DE= 3.93D-07 OVMax= 4.71D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 7.18D-07 CP: 1.00D+00 1.01D+00 4.88D-01 E= -2856.96906466968 Delta-E= -0.000002424713 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96906466968 IErMin= 4 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 2.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-02 0.309D+00 0.304D+00 0.393D+00 Coeff: -0.524D-02 0.309D+00 0.304D+00 0.393D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.45D-07 MaxDP=5.69D-05 DE=-2.42D-06 OVMax= 8.37D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 1.00D+00 1.01D+00 4.99D-01 4.29D-01 E= -2856.96906480073 Delta-E= -0.000000131049 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96906480073 IErMin= 5 ErrMin= 1.41D-06 ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-09 BMatP= 1.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-02 0.159D+00 0.158D+00 0.225D+00 0.461D+00 Coeff: -0.335D-02 0.159D+00 0.158D+00 0.225D+00 0.461D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=7.41D-08 MaxDP=8.35D-06 DE=-1.31D-07 OVMax= 1.09D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.98D-08 CP: 1.00D+00 1.01D+00 4.99D-01 4.43D-01 7.45D-01 E= -2856.96906480328 Delta-E= -0.000000002541 Rises=F Damp=F DIIS: error= 3.07D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96906480328 IErMin= 6 ErrMin= 3.07D-07 ErrMax= 3.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 3.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.685D-03 0.234D-01 0.239D-01 0.409D-01 0.212D+00 0.701D+00 Coeff: -0.685D-03 0.234D-01 0.239D-01 0.409D-01 0.212D+00 0.701D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=2.25D-06 DE=-2.54D-09 OVMax= 3.39D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.78D-08 CP: 1.00D+00 1.01D+00 4.99D-01 4.47D-01 7.99D-01 CP: 8.65D-01 E= -2856.96906480371 Delta-E= -0.000000000435 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96906480371 IErMin= 7 ErrMin= 2.23D-07 ErrMax= 2.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-11 BMatP= 2.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.974D-04-0.880D-03-0.497D-03 0.356D-02 0.846D-01 0.430D+00 Coeff-Com: 0.483D+00 Coeff: -0.974D-04-0.880D-03-0.497D-03 0.356D-02 0.846D-01 0.430D+00 Coeff: 0.483D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=1.00D-06 DE=-4.35D-10 OVMax= 2.00D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 6.93D-09 CP: 1.00D+00 1.01D+00 4.99D-01 4.48D-01 8.11D-01 CP: 9.04D-01 6.30D-01 E= -2856.96906480370 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 6.99D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96906480371 IErMin= 8 ErrMin= 6.99D-08 ErrMax= 6.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-12 BMatP= 5.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.683D-04-0.502D-02-0.491D-02-0.564D-02 0.106D-01 0.125D+00 Coeff-Com: 0.284D+00 0.596D+00 Coeff: 0.683D-04-0.502D-02-0.491D-02-0.564D-02 0.106D-01 0.125D+00 Coeff: 0.284D+00 0.596D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.52D-09 MaxDP=3.52D-07 DE= 7.28D-12 OVMax= 5.97D-07 SCF Done: E(RB3LYP) = -2856.96906480 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0086 KE= 2.832577553176D+03 PE=-2.227034884624D+04 EE= 8.791743953327D+03 Leave Link 502 at Sat Mar 29 14:56:54 2014, MaxMem= 1048576000 cpu: 1739.2 (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 Sat Mar 29 14:56:55 2014, MaxMem= 1048576000 cpu: 4.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 14:56:55 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 Sat Mar 29 14:57:52 2014, MaxMem= 1048576000 cpu: 454.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.45265468D+00-8.36173227D-01 3.81002839D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001678933 0.001658409 -0.001543185 2 6 -0.003905929 0.001312866 0.002652712 3 6 0.000487407 0.000063342 0.000610113 4 6 0.000608997 0.000478146 0.000291254 5 6 -0.000369266 -0.000490333 0.000162318 6 1 0.000026580 0.000046884 -0.000103498 7 1 0.000395971 0.000219070 -0.000474455 8 1 0.000075990 -0.000410631 -0.000111381 9 1 -0.000099313 0.000598893 -0.000503323 10 8 -0.000507022 -0.001426466 -0.000189570 11 8 0.001812246 0.002120729 -0.001186157 12 8 -0.000434579 0.000036140 0.000018792 13 1 -0.000109574 -0.000290127 0.000126657 14 8 0.000033549 -0.000345717 0.000018180 15 1 -0.000038523 0.000207298 -0.000046703 16 6 -0.003260437 -0.002105959 -0.000496353 17 8 0.001475556 -0.000512480 0.000303901 18 8 0.002212426 0.000521135 0.000534491 19 6 -0.000332585 0.001062669 0.000480455 20 1 0.000146731 0.000152746 -0.000061810 21 1 -0.000528526 0.000660919 -0.000551997 22 1 0.000098888 0.000254415 -0.000132149 23 6 0.001386649 -0.000096905 0.000455470 24 6 -0.000616526 0.000395757 -0.000703931 25 6 -0.003009958 -0.001113806 0.000057586 26 6 -0.001694554 0.000647505 0.000035196 27 6 -0.000577620 -0.000598082 0.000487268 28 1 0.000416800 -0.000127742 -0.000467749 29 1 0.000113682 0.000289080 0.000232633 30 1 -0.000138304 0.000067049 -0.000072423 31 1 0.000646532 0.000472706 0.000212615 32 1 0.000382725 -0.000392649 0.000007468 33 8 0.000729032 0.000631020 0.000671082 34 8 -0.001696226 -0.002804292 -0.000580355 35 8 -0.006162968 -0.001961942 -0.002737749 36 1 0.001108563 0.001906411 -0.000663910 37 8 -0.000132909 -0.001323422 0.000403899 38 1 0.000307996 -0.000334465 -0.000094814 39 6 0.001910051 -0.000886931 -0.000000733 40 8 -0.001467243 0.000275731 0.001111269 41 8 0.000061857 -0.001309051 -0.001166072 42 6 -0.000003876 -0.000069875 -0.000218810 43 1 0.000042554 0.000051988 -0.000000653 44 1 0.000045747 -0.000060129 -0.000025226 45 1 -0.000113631 -0.000054517 0.000087293 46 6 0.003510051 0.000996122 -0.001202906 47 6 -0.000168024 -0.000587253 0.000981161 48 6 0.000582635 0.000902511 0.000804952 49 6 -0.001244376 -0.000439479 0.001972538 50 6 0.000337418 0.002017220 -0.000102608 51 1 -0.000241127 0.000332631 0.001107209 52 1 -0.000127474 -0.000124631 -0.000195293 53 1 0.000679255 -0.000590317 0.000263070 54 1 0.000093420 -0.000225394 0.000016306 55 1 0.000248766 -0.000379808 -0.000388366 56 8 -0.001250765 -0.001099895 -0.000826931 57 8 -0.000167226 -0.002427907 -0.002489989 58 8 0.000680312 -0.001041546 -0.000207748 59 1 0.000059967 0.000950450 -0.000323778 60 8 -0.000817492 0.000468854 -0.001787139 61 1 0.000430193 -0.000106515 0.000373969 62 6 -0.000355875 -0.000098993 0.003807268 63 8 0.000327077 -0.002833109 -0.003730932 64 8 0.000815245 0.000874377 -0.003097040 65 6 -0.000978023 0.003963878 0.002836666 66 1 0.001197342 -0.000040314 0.000242144 67 1 0.002424803 -0.000261435 0.002015960 68 1 0.001263347 0.000014301 0.000075615 69 6 -0.002107555 0.001363135 -0.000875652 70 6 -0.000109997 0.000278318 0.000030431 71 6 -0.001383654 -0.000789662 0.000953907 72 6 0.000838108 -0.000709397 -0.000273991 73 6 0.000542457 0.000261200 0.001558829 74 1 -0.000378790 0.000291053 -0.000062379 75 1 0.000945228 -0.000111141 -0.000338917 76 1 -0.000115849 0.000551418 0.000137976 77 1 0.000266851 -0.000405224 -0.000707886 78 1 -0.000023368 -0.000206090 0.000091301 79 8 0.000676178 0.000955356 0.000547412 80 8 0.000225564 -0.000308777 0.000559041 81 1 0.000274967 0.000138698 0.000236394 82 8 0.001512526 0.001316474 -0.001669105 83 1 -0.000678815 -0.000282200 0.000906904 84 8 0.000236611 -0.000166564 0.001622585 85 1 0.000642435 0.001797240 0.000498032 86 6 0.003075104 -0.003397321 0.001656211 87 8 -0.000633570 0.000057396 -0.001772125 88 8 -0.000784851 0.002123707 -0.000503800 89 1 -0.001324927 -0.000436754 0.000433058 ------------------------------------------------------------------- Cartesian Forces: Max 0.006162968 RMS 0.001192885 Leave Link 716 at Sat Mar 29 14:57:52 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018072443 RMS 0.002818903 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 = .28189D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 11 13 12 DE= 1.59D-03 DEPred=-1.62D-03 R=-9.82D-01 Trust test=-9.82D-01 RLast= 1.10D+00 DXMaxT set to 3.00D-01 ITU= -1 1 0 -1 0 0 1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50716. Iteration 1 RMS(Cart)= 0.14826925 RMS(Int)= 0.00363942 Iteration 2 RMS(Cart)= 0.00903655 RMS(Int)= 0.00003540 Iteration 3 RMS(Cart)= 0.00003735 RMS(Int)= 0.00003114 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003114 ITry= 1 IFail=0 DXMaxC= 1.15D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53675 0.00030 0.00099 0.00000 0.00098 2.53774 R2 2.59319 -0.00156 0.00004 0.00000 0.00004 2.59323 R3 2.85185 0.00012 0.00140 0.00000 0.00140 2.85325 R4 2.89271 -0.00102 -0.00073 0.00000 -0.00073 2.89198 R5 2.07117 -0.00075 -0.00062 0.00000 -0.00062 2.07055 R6 2.78440 -0.00135 -0.00547 0.00000 -0.00547 2.77893 R7 2.60013 0.00205 0.00468 0.00000 0.00468 2.60480 R8 2.91328 -0.00087 -0.00146 0.00000 -0.00146 2.91182 R9 2.06495 0.00005 0.00002 0.00000 0.00002 2.06497 R10 2.67045 -0.00031 0.00087 0.00000 0.00087 2.67132 R11 2.84485 -0.00021 0.00046 0.00000 0.00046 2.84531 R12 2.07747 0.00016 0.00066 0.00000 0.00066 2.07813 R13 2.70906 0.00013 -0.00081 0.00000 -0.00081 2.70826 R14 2.05109 -0.00014 -0.00018 0.00000 -0.00018 2.05092 R15 2.72265 0.00158 0.00044 0.00000 0.00044 2.72309 R16 1.83544 -0.00010 -0.00012 0.00000 -0.00012 1.83532 R17 1.83325 -0.00005 -0.00004 0.00000 -0.00004 1.83322 R18 2.54167 0.00050 -0.00048 0.00000 -0.00048 2.54119 R19 2.28915 -0.00160 0.00026 0.00000 0.00026 2.28941 R20 2.72752 -0.00198 -0.00266 0.00000 -0.00266 2.72487 R21 2.06760 -0.00015 0.00135 0.00000 0.00135 2.06895 R22 2.06317 -0.00007 -0.00114 0.00000 -0.00114 2.06203 R23 2.06376 -0.00016 -0.00019 0.00000 -0.00019 2.06357 R24 2.89120 0.00186 0.00013 0.00000 0.00014 2.89134 R25 2.08137 0.00004 0.00035 0.00000 0.00035 2.08172 R26 2.69567 -0.00026 0.00245 0.00000 0.00246 2.69814 R27 2.87826 0.00149 0.00043 0.00000 0.00043 2.87868 R28 2.91141 0.00390 0.00147 0.00000 0.00147 2.91288 R29 2.07295 -0.00002 0.00004 0.00000 0.00004 2.07300 R30 2.66429 -0.00009 0.00125 0.00000 0.00124 2.66554 R31 2.66762 0.00715 0.00044 0.00000 0.00044 2.66806 R32 2.90455 0.00043 0.00030 0.00000 0.00029 2.90484 R33 2.07949 -0.00014 0.00108 0.00000 0.00108 2.08057 R34 2.67613 -0.00401 -0.00254 0.00000 -0.00254 2.67359 R35 2.91330 -0.00317 -0.00033 0.00000 -0.00032 2.91298 R36 2.07049 -0.00016 -0.00024 0.00000 -0.00024 2.07024 R37 2.67267 -0.00101 0.00008 0.00000 0.00008 2.67276 R38 2.06867 -0.00031 0.00006 0.00000 0.00006 2.06873 R39 2.69250 0.00511 -0.00046 0.00000 -0.00046 2.69204 R40 1.83875 0.00156 -0.00073 0.00000 -0.00073 1.83802 R41 1.84034 -0.00024 -0.00042 0.00000 -0.00042 1.83992 R42 2.52762 -0.00147 0.00148 0.00000 0.00148 2.52910 R43 2.29557 -0.00010 -0.00038 0.00000 -0.00038 2.29519 R44 2.72272 0.00017 -0.00001 0.00000 -0.00001 2.72271 R45 2.06548 -0.00004 0.00020 0.00000 0.00020 2.06567 R46 2.06497 -0.00005 0.00010 0.00000 0.00010 2.06506 R47 2.05959 -0.00012 0.00017 0.00000 0.00017 2.05975 R48 2.92306 0.01206 -0.00202 0.00000 -0.00201 2.92105 R49 2.07272 -0.00092 0.00114 0.00000 0.00114 2.07385 R50 2.70364 0.00293 0.00339 0.00000 0.00336 2.70700 R51 2.87301 0.00058 0.00122 0.00000 0.00122 2.87423 R52 2.94162 -0.00437 -0.00002 0.00000 -0.00003 2.94159 R53 2.06439 -0.00015 0.00006 0.00000 0.00006 2.06445 R54 2.70318 -0.00021 -0.00082 0.00000 -0.00083 2.70235 R55 2.65154 0.00125 0.00181 0.00000 0.00181 2.65335 R56 2.89930 -0.00086 0.00077 0.00000 0.00077 2.90007 R57 2.07496 0.00007 -0.00019 0.00000 -0.00019 2.07477 R58 2.66858 0.00075 0.00186 0.00000 0.00186 2.67044 R59 2.93342 0.00218 0.00750 0.00000 0.00753 2.94095 R60 2.06654 -0.00020 -0.00032 0.00000 -0.00032 2.06622 R61 2.69909 -0.00117 -0.00221 0.00000 -0.00221 2.69688 R62 2.06650 -0.00005 0.00023 0.00000 0.00023 2.06672 R63 2.70045 0.00303 0.00229 0.00000 0.00229 2.70275 R64 1.84284 -0.00028 -0.00096 0.00000 -0.00096 1.84188 R65 1.83413 0.00013 0.00023 0.00000 0.00023 1.83436 R66 2.51551 0.00181 0.00549 0.00000 0.00549 2.52101 R67 2.30160 0.00252 -0.00224 0.00000 -0.00224 2.29936 R68 2.73324 0.00276 -0.00143 0.00000 -0.00143 2.73181 R69 2.06398 0.00034 0.00055 0.00000 0.00055 2.06453 R70 2.06544 -0.00276 -0.00030 0.00000 -0.00030 2.06514 R71 2.05870 0.00028 0.00022 0.00000 0.00022 2.05891 R72 2.91648 -0.00084 -0.00108 0.00000 -0.00108 2.91540 R73 2.07232 -0.00043 -0.00011 0.00000 -0.00011 2.07221 R74 2.70135 0.00051 0.00109 0.00000 0.00109 2.70244 R75 2.92249 0.00090 -0.00063 0.00000 -0.00063 2.92186 R76 2.93016 -0.00067 0.00045 0.00000 0.00045 2.93061 R77 2.07020 -0.00001 0.00018 0.00000 0.00018 2.07038 R78 2.74814 -0.00098 -0.00424 0.00000 -0.00424 2.74391 R79 2.59873 -0.00005 0.00489 0.00000 0.00489 2.60361 R80 2.91312 0.00056 -0.00023 0.00000 -0.00023 2.91289 R81 2.07385 -0.00076 0.00012 0.00000 0.00012 2.07397 R82 2.70305 0.00065 -0.00255 0.00000 -0.00255 2.70050 R83 2.90602 0.00346 0.00051 0.00000 0.00050 2.90652 R84 2.07132 -0.00008 0.00039 0.00000 0.00039 2.07171 R85 2.66323 0.00069 -0.00034 0.00000 -0.00034 2.66289 R86 2.07095 -0.00014 -0.00021 0.00000 -0.00021 2.07074 R87 1.84765 0.00036 -0.00119 0.00000 -0.00119 1.84646 R88 1.83062 -0.00018 0.00101 0.00000 0.00101 1.83163 R89 1.84788 -0.00049 -0.00037 0.00000 -0.00037 1.84751 R90 2.52844 -0.00037 0.00025 0.00000 0.00025 2.52870 R91 2.28932 -0.00109 -0.00038 0.00000 -0.00038 2.28894 R92 1.86012 -0.00084 -0.00058 0.00000 -0.00058 1.85954 A1 2.15659 0.00008 -0.00244 0.00000 -0.00240 2.15419 A2 2.10855 0.00084 -0.00587 0.00000 -0.00589 2.10266 A3 2.01606 -0.00090 0.00839 0.00000 0.00838 2.02444 A4 1.92854 -0.00066 -0.00018 0.00000 -0.00019 1.92835 A5 1.89813 0.00003 -0.00221 0.00000 -0.00217 1.89597 A6 1.93363 0.00034 -0.00341 0.00000 -0.00342 1.93021 A7 1.87325 0.00085 0.00239 0.00000 0.00238 1.87562 A8 1.96778 0.00002 -0.00047 0.00000 -0.00046 1.96732 A9 1.85899 -0.00055 0.00413 0.00000 0.00412 1.86311 A10 1.89269 -0.00024 -0.00306 0.00000 -0.00302 1.88966 A11 1.89160 -0.00011 0.00393 0.00000 0.00391 1.89552 A12 1.96048 0.00050 -0.00021 0.00000 -0.00020 1.96028 A13 1.89546 0.00003 0.00304 0.00000 0.00303 1.89849 A14 1.95581 -0.00024 -0.00259 0.00000 -0.00260 1.95321 A15 1.86577 0.00006 -0.00069 0.00000 -0.00069 1.86508 A16 1.92744 -0.00001 -0.00084 0.00000 -0.00082 1.92662 A17 1.87930 -0.00036 -0.00179 0.00000 -0.00180 1.87750 A18 1.85487 0.00012 0.00151 0.00000 0.00150 1.85637 A19 1.91079 0.00013 -0.00014 0.00000 -0.00016 1.91063 A20 1.96389 0.00004 0.00052 0.00000 0.00053 1.96442 A21 1.92518 0.00006 0.00067 0.00000 0.00067 1.92585 A22 2.13165 -0.00055 0.00158 0.00000 0.00162 2.13327 A23 2.05312 0.00056 -0.00038 0.00000 -0.00039 2.05273 A24 2.09821 -0.00002 -0.00130 0.00000 -0.00131 2.09690 A25 2.01789 0.00022 -0.00463 0.00000 -0.00458 2.01331 A26 2.05247 0.00106 0.00314 0.00000 0.00314 2.05561 A27 1.88610 -0.00055 -0.00258 0.00000 -0.00258 1.88352 A28 1.88951 -0.00038 -0.00100 0.00000 -0.00100 1.88851 A29 2.08393 0.00011 0.01198 0.00000 0.01198 2.09591 A30 2.10043 0.00121 -0.00337 0.00000 -0.00337 2.09706 A31 2.09871 -0.00128 -0.00857 0.00000 -0.00857 2.09014 A32 2.13968 0.00141 0.01469 0.00000 0.01469 2.15437 A33 1.94289 0.00036 -0.00236 0.00000 -0.00236 1.94053 A34 1.93056 -0.00161 0.00631 0.00000 0.00631 1.93687 A35 1.83270 0.00022 -0.00440 0.00000 -0.00440 1.82830 A36 1.92781 0.00021 0.00052 0.00000 0.00052 1.92833 A37 1.90305 0.00036 0.00097 0.00000 0.00098 1.90403 A38 1.92459 0.00048 -0.00135 0.00000 -0.00136 1.92323 A39 1.89626 0.00130 -0.00152 0.00000 -0.00152 1.89474 A40 1.94536 -0.00218 -0.00299 0.00000 -0.00294 1.94242 A41 1.93831 0.00175 0.01275 0.00000 0.01273 1.95104 A42 1.91137 0.00028 -0.00213 0.00000 -0.00213 1.90924 A43 1.85674 -0.00127 -0.00239 0.00000 -0.00237 1.85437 A44 1.91348 0.00017 -0.00389 0.00000 -0.00391 1.90957 A45 1.92547 -0.00059 0.00123 0.00000 0.00122 1.92669 A46 1.96248 -0.00363 -0.00281 0.00000 -0.00279 1.95969 A47 1.87029 0.01417 0.00567 0.00000 0.00568 1.87597 A48 1.82617 0.00096 0.00072 0.00000 0.00072 1.82689 A49 1.91748 -0.00285 -0.00140 0.00000 -0.00139 1.91609 A50 1.96245 -0.00868 -0.00361 0.00000 -0.00363 1.95882 A51 1.91871 0.00021 0.00498 0.00000 0.00500 1.92371 A52 1.86007 -0.00035 -0.00350 0.00000 -0.00351 1.85656 A53 1.95026 0.00241 0.00273 0.00000 0.00271 1.95296 A54 1.89049 0.00058 -0.00175 0.00000 -0.00176 1.88872 A55 1.90491 -0.00122 -0.00393 0.00000 -0.00392 1.90099 A56 1.93824 -0.00163 0.00149 0.00000 0.00150 1.93974 A57 1.91744 0.00028 0.00188 0.00000 0.00191 1.91935 A58 1.87991 -0.00042 0.00110 0.00000 0.00111 1.88102 A59 1.96831 0.00136 -0.00148 0.00000 -0.00148 1.96683 A60 1.89359 0.00095 0.00419 0.00000 0.00420 1.89779 A61 1.95257 -0.00203 -0.00473 0.00000 -0.00474 1.94783 A62 1.84795 -0.00008 -0.00062 0.00000 -0.00062 1.84733 A63 1.89071 0.00123 0.00983 0.00000 0.00987 1.90058 A64 1.90227 -0.00318 -0.00923 0.00000 -0.00927 1.89301 A65 1.91292 0.00104 0.00325 0.00000 0.00333 1.91625 A66 1.92671 0.00131 -0.00608 0.00000 -0.00605 1.92066 A67 1.90992 0.00011 0.00419 0.00000 0.00421 1.91413 A68 1.92099 -0.00049 -0.00197 0.00000 -0.00199 1.91900 A69 1.97552 0.00218 -0.00099 0.00000 -0.00096 1.97456 A70 2.04188 -0.01559 -0.00622 0.00000 -0.00622 2.03566 A71 1.89400 0.00261 -0.00157 0.00000 -0.00157 1.89242 A72 1.88127 -0.00072 -0.00584 0.00000 -0.00584 1.87542 A73 1.96610 0.00013 -0.00402 0.00000 -0.00402 1.96209 A74 2.13744 0.00194 0.00843 0.00000 0.00843 2.14587 A75 2.17761 -0.00205 -0.00424 0.00000 -0.00424 2.17337 A76 2.01210 0.00014 0.00056 0.00000 0.00056 2.01266 A77 1.92719 -0.00012 -0.00034 0.00000 -0.00034 1.92685 A78 1.92575 0.00009 -0.00004 0.00000 -0.00004 1.92571 A79 1.83782 0.00014 0.00021 0.00000 0.00021 1.83803 A80 1.90514 0.00001 0.00019 0.00000 0.00019 1.90533 A81 1.93400 -0.00005 -0.00008 0.00000 -0.00008 1.93392 A82 1.93345 -0.00007 0.00005 0.00000 0.00005 1.93350 A83 1.89853 -0.00565 -0.00091 0.00000 -0.00095 1.89758 A84 1.91042 -0.00022 -0.00216 0.00000 -0.00205 1.90837 A85 1.90227 0.01807 0.02478 0.00000 0.02476 1.92703 A86 1.91883 0.00249 -0.00750 0.00000 -0.00746 1.91137 A87 1.89367 -0.00405 -0.01055 0.00000 -0.01048 1.88320 A88 1.93955 -0.01048 -0.00389 0.00000 -0.00381 1.93574 A89 1.93556 0.00110 0.00006 0.00000 0.00004 1.93560 A90 1.96144 -0.00044 -0.00235 0.00000 -0.00232 1.95912 A91 1.90154 -0.00434 -0.00070 0.00000 -0.00070 1.90084 A92 1.81778 0.00057 0.00117 0.00000 0.00116 1.81893 A93 1.93666 0.00058 -0.00203 0.00000 -0.00203 1.93464 A94 1.91013 0.00286 0.00394 0.00000 0.00393 1.91406 A95 1.89763 0.00260 0.00234 0.00000 0.00235 1.89998 A96 1.87453 -0.00015 0.00114 0.00000 0.00111 1.87564 A97 1.96326 -0.00148 0.00110 0.00000 0.00112 1.96438 A98 1.89750 -0.00110 -0.00107 0.00000 -0.00107 1.89643 A99 1.88797 -0.00028 -0.00059 0.00000 -0.00060 1.88737 A100 1.94170 0.00047 -0.00288 0.00000 -0.00287 1.93882 A101 1.91883 0.00511 0.00576 0.00000 0.00583 1.92466 A102 1.92122 -0.00317 -0.00397 0.00000 -0.00398 1.91724 A103 1.89701 0.00019 0.00177 0.00000 0.00173 1.89874 A104 1.90146 -0.00058 0.00042 0.00000 0.00038 1.90184 A105 1.95912 -0.00253 -0.00129 0.00000 -0.00127 1.95784 A106 1.86552 0.00076 -0.00311 0.00000 -0.00310 1.86242 A107 1.86421 0.01775 0.01325 0.00000 0.01326 1.87746 A108 1.93172 -0.01030 -0.00901 0.00000 -0.00907 1.92265 A109 1.92602 -0.00352 0.00198 0.00000 0.00207 1.92810 A110 1.92101 -0.00415 -0.00590 0.00000 -0.00581 1.91520 A111 1.90296 -0.00153 0.00229 0.00000 0.00229 1.90526 A112 1.91712 0.00213 -0.00233 0.00000 -0.00236 1.91475 A113 1.94911 0.00480 -0.00216 0.00000 -0.00213 1.94698 A114 2.05080 0.00566 0.00028 0.00000 0.00028 2.05108 A115 1.86161 0.00111 -0.00057 0.00000 -0.00057 1.86103 A116 1.87374 0.00026 0.00030 0.00000 0.00030 1.87403 A117 1.99250 -0.01059 -0.00947 0.00000 -0.00922 1.98329 A118 2.11005 0.00370 0.01455 0.00000 0.01481 2.12486 A119 2.18004 0.00712 -0.00527 0.00000 -0.00501 2.17503 A120 2.01367 0.01708 0.00139 0.00000 0.00139 2.01506 A121 1.92978 -0.00079 -0.00140 0.00000 -0.00140 1.92838 A122 1.90601 0.00108 0.00448 0.00000 0.00448 1.91048 A123 1.83675 -0.00147 -0.00038 0.00000 -0.00038 1.83637 A124 1.91890 0.00152 -0.00277 0.00000 -0.00277 1.91613 A125 1.93797 -0.00051 0.00031 0.00000 0.00031 1.93828 A126 1.93289 0.00006 -0.00002 0.00000 -0.00002 1.93286 A127 1.89605 0.00025 -0.00181 0.00000 -0.00182 1.89423 A128 1.97136 0.00083 0.00257 0.00000 0.00259 1.97394 A129 1.97158 -0.00209 -0.00245 0.00000 -0.00245 1.96913 A130 1.83872 -0.00088 -0.00055 0.00000 -0.00056 1.83816 A131 1.86696 0.00030 0.00186 0.00000 0.00186 1.86882 A132 1.91135 0.00162 0.00047 0.00000 0.00045 1.91180 A133 1.93918 0.00016 -0.00026 0.00000 -0.00025 1.93893 A134 1.90305 -0.00040 0.00571 0.00000 0.00574 1.90879 A135 1.95497 -0.00012 0.00039 0.00000 0.00038 1.95535 A136 1.89825 0.00025 0.00338 0.00000 0.00340 1.90165 A137 1.88395 0.00037 -0.00388 0.00000 -0.00387 1.88008 A138 1.88283 -0.00025 -0.00554 0.00000 -0.00555 1.87728 A139 1.95246 0.00036 0.00127 0.00000 0.00129 1.95375 A140 1.89597 0.00014 -0.00198 0.00000 -0.00198 1.89399 A141 1.91016 -0.00121 0.00445 0.00000 0.00444 1.91460 A142 1.89758 -0.00024 -0.00044 0.00000 -0.00045 1.89713 A143 1.88185 0.00096 -0.00305 0.00000 -0.00304 1.87881 A144 1.92597 -0.00001 -0.00028 0.00000 -0.00028 1.92569 A145 1.93122 0.00007 -0.00010 0.00000 -0.00010 1.93112 A146 1.86514 0.00034 -0.00047 0.00000 -0.00047 1.86467 A147 1.96844 -0.00166 0.00067 0.00000 0.00066 1.96910 A148 1.88020 -0.00073 0.00072 0.00000 0.00072 1.88092 A149 1.95861 0.00259 0.00025 0.00000 0.00024 1.95885 A150 1.85388 -0.00073 -0.00113 0.00000 -0.00112 1.85276 A151 1.88992 -0.00369 -0.00104 0.00000 -0.00103 1.88889 A152 1.93083 0.00561 0.00418 0.00000 0.00418 1.93501 A153 1.90731 -0.00086 -0.00161 0.00000 -0.00159 1.90571 A154 1.91904 -0.00148 0.00077 0.00000 0.00079 1.91983 A155 1.91341 0.00038 -0.00446 0.00000 -0.00446 1.90895 A156 1.90324 0.00001 0.00198 0.00000 0.00198 1.90522 A157 1.98475 0.00062 0.00385 0.00000 0.00390 1.98865 A158 1.82987 0.00021 0.00327 0.00000 0.00327 1.83314 A159 1.89230 0.00009 -0.00545 0.00000 -0.00545 1.88685 A160 1.89431 0.00027 -0.00019 0.00000 -0.00019 1.89412 A161 1.97390 0.00173 0.00299 0.00000 0.00307 1.97698 A162 2.16124 -0.00066 -0.00122 0.00000 -0.00113 2.16011 A163 2.14640 -0.00097 -0.00097 0.00000 -0.00089 2.14552 A164 1.86835 -0.00199 -0.00195 0.00000 -0.00195 1.86640 D1 0.02919 -0.00087 -0.01012 0.00000 -0.01012 0.01906 D2 -3.09106 -0.00044 -0.00586 0.00000 -0.00586 -3.09692 D3 3.10014 -0.00059 -0.00825 0.00000 -0.00826 3.09188 D4 -0.02010 -0.00016 -0.00399 0.00000 -0.00399 -0.02409 D5 -0.32512 0.00067 -0.00693 0.00000 -0.00694 -0.33207 D6 2.88369 0.00034 -0.00822 0.00000 -0.00823 2.87546 D7 2.54621 0.00260 0.03765 0.00000 0.03765 2.58386 D8 -0.57900 0.00005 0.03506 0.00000 0.03507 -0.54393 D9 -0.66059 0.00289 0.03902 0.00000 0.03902 -0.62158 D10 2.49738 0.00034 0.03643 0.00000 0.03643 2.53382 D11 0.95366 0.00006 -0.01073 0.00000 -0.01072 0.94294 D12 -1.10094 0.00022 -0.01482 0.00000 -0.01482 -1.11576 D13 3.12483 -0.00008 -0.01637 0.00000 -0.01636 3.10848 D14 -1.09823 -0.00061 -0.01219 0.00000 -0.01220 -1.11044 D15 3.13035 -0.00045 -0.01629 0.00000 -0.01630 3.11405 D16 1.07294 -0.00075 -0.01784 0.00000 -0.01784 1.05510 D17 -3.13576 -0.00015 -0.01395 0.00000 -0.01395 3.13347 D18 1.09282 0.00001 -0.01805 0.00000 -0.01805 1.07477 D19 -0.96459 -0.00029 -0.01959 0.00000 -0.01959 -0.98419 D20 0.85964 0.00017 0.01790 0.00000 0.01791 0.87756 D21 -1.22706 0.00046 0.01799 0.00000 0.01799 -1.20908 D22 2.94438 0.00029 0.01499 0.00000 0.01500 2.95938 D23 -2.82937 0.00171 0.00432 0.00000 0.00434 -2.82503 D24 -0.65778 0.00111 0.00113 0.00000 0.00113 -0.65665 D25 1.39231 0.00181 0.00639 0.00000 0.00637 1.39868 D26 0.80538 0.00036 -0.00555 0.00000 -0.00554 0.79985 D27 2.89084 0.00030 -0.00730 0.00000 -0.00729 2.88355 D28 -1.32947 0.00025 -0.00664 0.00000 -0.00664 -1.33611 D29 2.85753 0.00011 -0.00089 0.00000 -0.00088 2.85665 D30 -1.34020 0.00005 -0.00264 0.00000 -0.00263 -1.34284 D31 0.72267 0.00000 -0.00198 0.00000 -0.00198 0.72069 D32 -1.36856 0.00006 -0.00136 0.00000 -0.00135 -1.36991 D33 0.71689 0.00000 -0.00311 0.00000 -0.00310 0.71379 D34 2.77977 -0.00005 -0.00245 0.00000 -0.00245 2.77731 D35 -0.86472 0.00005 0.01259 0.00000 0.01257 -0.85215 D36 1.27110 -0.00008 0.00654 0.00000 0.00656 1.27766 D37 -2.93738 -0.00014 0.00834 0.00000 0.00834 -2.92904 D38 -0.29206 0.00025 0.01503 0.00000 0.01504 -0.27702 D39 2.82764 -0.00019 0.01068 0.00000 0.01068 2.83832 D40 -2.35837 0.00061 0.01783 0.00000 0.01783 -2.34054 D41 0.76133 0.00017 0.01348 0.00000 0.01347 0.77481 D42 1.77744 0.00041 0.01671 0.00000 0.01672 1.79416 D43 -1.38604 -0.00003 0.01236 0.00000 0.01236 -1.37368 D44 2.87328 0.00016 0.03334 0.00000 0.03335 2.90663 D45 0.76169 0.00008 0.03307 0.00000 0.03306 0.79475 D46 -1.37760 -0.00016 0.03240 0.00000 0.03240 -1.34520 D47 2.09133 0.00271 -0.01203 0.00000 -0.01208 2.07925 D48 -2.09489 0.00317 -0.01905 0.00000 -0.01902 -2.11391 D49 0.00846 0.00124 -0.02515 0.00000 -0.02513 -0.01667 D50 -0.33500 0.00040 0.05348 0.00000 0.05348 -0.28152 D51 2.79022 0.00298 0.05610 0.00000 0.05611 2.84632 D52 -0.53262 0.00017 -0.09845 0.00000 -0.09846 -0.63107 D53 1.61768 -0.00045 -0.09495 0.00000 -0.09495 1.52273 D54 -2.58943 -0.00058 -0.09589 0.00000 -0.09588 -2.68531 D55 -3.06485 -0.00161 -0.02823 0.00000 -0.02820 -3.09305 D56 1.13670 0.00074 -0.01935 0.00000 -0.01935 1.11735 D57 -0.98009 0.00043 -0.01571 0.00000 -0.01572 -0.99581 D58 1.11065 -0.00145 -0.02275 0.00000 -0.02273 1.08792 D59 -0.97099 0.00090 -0.01387 0.00000 -0.01388 -0.98487 D60 -3.08778 0.00059 -0.01023 0.00000 -0.01026 -3.09803 D61 -1.02849 -0.00137 -0.02472 0.00000 -0.02469 -1.05318 D62 -3.11013 0.00098 -0.01583 0.00000 -0.01584 -3.12597 D63 1.05627 0.00068 -0.01220 0.00000 -0.01222 1.04405 D64 1.03303 0.00200 0.01485 0.00000 0.01486 1.04789 D65 -1.06579 0.00159 0.02002 0.00000 0.02002 -1.04577 D66 -3.09682 0.00286 0.02629 0.00000 0.02630 -3.07051 D67 2.68648 -0.00134 0.05074 0.00000 0.05076 2.73724 D68 -0.52054 -0.00121 0.05345 0.00000 0.05346 -0.46707 D69 -1.53625 0.00041 0.05440 0.00000 0.05441 -1.48184 D70 1.53992 0.00055 0.05711 0.00000 0.05711 1.59703 D71 0.52900 0.00012 0.04855 0.00000 0.04853 0.57753 D72 -2.67802 0.00025 0.05126 0.00000 0.05123 -2.62679 D73 2.98699 -0.00087 -0.01124 0.00000 -0.01124 2.97575 D74 0.94188 -0.00147 -0.00978 0.00000 -0.00978 0.93210 D75 -1.17834 -0.00066 -0.01094 0.00000 -0.01094 -1.18928 D76 0.95569 0.00056 -0.01118 0.00000 -0.01119 0.94450 D77 -1.08943 -0.00004 -0.00972 0.00000 -0.00973 -1.09915 D78 3.07354 0.00076 -0.01088 0.00000 -0.01089 3.06265 D79 -1.20921 0.00387 -0.00879 0.00000 -0.00879 -1.21800 D80 3.02886 0.00327 -0.00732 0.00000 -0.00733 3.02153 D81 0.90865 0.00407 -0.00849 0.00000 -0.00850 0.90015 D82 -1.02827 -0.00275 0.00130 0.00000 0.00128 -1.02700 D83 -3.11825 -0.00068 0.00088 0.00000 0.00086 -3.11739 D84 1.08462 0.00676 0.00402 0.00000 0.00400 1.08862 D85 -2.72478 -0.00587 -0.04477 0.00000 -0.04475 -2.76953 D86 -0.63268 0.00022 -0.04069 0.00000 -0.04069 -0.67337 D87 1.39349 -0.00566 -0.04285 0.00000 -0.04287 1.35062 D88 -0.89952 -0.00066 0.00570 0.00000 0.00569 -0.89383 D89 1.15990 0.00038 0.01245 0.00000 0.01245 1.17235 D90 -3.09064 0.00078 0.01155 0.00000 0.01155 -3.07909 D91 1.12653 -0.00064 0.00323 0.00000 0.00322 1.12975 D92 -3.09723 0.00041 0.00997 0.00000 0.00998 -3.08725 D93 -1.06458 0.00080 0.00907 0.00000 0.00908 -1.05551 D94 -3.04431 -0.00299 0.00168 0.00000 0.00166 -3.04265 D95 -0.98488 -0.00195 0.00842 0.00000 0.00842 -0.97647 D96 1.04777 -0.00155 0.00752 0.00000 0.00751 1.05528 D97 0.59350 0.00022 0.00670 0.00000 0.00669 0.60020 D98 2.71933 0.00123 0.01207 0.00000 0.01208 2.73141 D99 -1.48088 0.00016 0.00833 0.00000 0.00833 -1.47255 D100 -1.15687 -0.00054 0.00041 0.00000 0.00042 -1.15644 D101 0.91775 -0.00021 0.00324 0.00000 0.00324 0.92098 D102 3.02794 0.00046 0.00327 0.00000 0.00328 3.03123 D103 3.07540 -0.00074 -0.00448 0.00000 -0.00447 3.07093 D104 -1.13318 -0.00041 -0.00165 0.00000 -0.00166 -1.13483 D105 0.97702 0.00026 -0.00162 0.00000 -0.00161 0.97541 D106 1.04321 -0.00006 -0.00356 0.00000 -0.00356 1.03965 D107 3.11782 0.00028 -0.00074 0.00000 -0.00075 3.11708 D108 -1.05517 0.00094 -0.00070 0.00000 -0.00070 -1.05587 D109 1.41207 -0.00006 -0.03069 0.00000 -0.03069 1.38138 D110 -0.75991 0.00011 -0.02839 0.00000 -0.02839 -0.78830 D111 -2.81954 0.00010 -0.03053 0.00000 -0.03053 -2.85007 D112 2.28087 0.00925 0.01645 0.00000 0.01637 2.29724 D113 -1.91122 0.00921 0.01214 0.00000 0.01221 -1.89901 D114 0.21464 0.00261 0.00456 0.00000 0.00458 0.21922 D115 3.10144 0.00014 0.00189 0.00000 0.00190 3.10334 D116 0.02705 -0.00018 -0.00141 0.00000 -0.00142 0.02563 D117 -1.07558 0.00000 -0.00036 0.00000 -0.00036 -1.07595 D118 1.03205 -0.00001 -0.00038 0.00000 -0.00038 1.03168 D119 3.11913 0.00004 -0.00022 0.00000 -0.00022 3.11891 D120 -2.63367 -0.00312 -0.04211 0.00000 -0.04206 -2.67573 D121 1.55153 0.00099 -0.03577 0.00000 -0.03575 1.51578 D122 -0.55244 0.00189 -0.03072 0.00000 -0.03071 -0.58315 D123 1.55262 -0.00260 -0.03121 0.00000 -0.03121 1.52141 D124 -0.54537 0.00151 -0.02486 0.00000 -0.02490 -0.57027 D125 -2.64933 0.00241 -0.01981 0.00000 -0.01986 -2.66919 D126 -0.57195 -0.00093 -0.04103 0.00000 -0.04100 -0.61294 D127 -2.66993 0.00319 -0.03468 0.00000 -0.03469 -2.70462 D128 1.50929 0.00408 -0.02963 0.00000 -0.02965 1.47964 D129 1.25870 -0.00358 0.01613 0.00000 0.01611 1.27482 D130 -0.82573 0.00196 0.02302 0.00000 0.02302 -0.80271 D131 -2.92250 0.01213 0.04321 0.00000 0.04326 -2.87924 D132 2.04674 0.00695 0.17159 0.00000 0.17151 2.21825 D133 -1.05957 -0.00026 0.13065 0.00000 0.13070 -0.92887 D134 -2.17167 0.00808 0.17833 0.00000 0.17831 -1.99336 D135 1.00521 0.00087 0.13738 0.00000 0.13750 1.14271 D136 -0.06005 0.00201 0.16022 0.00000 0.16011 0.10006 D137 3.11683 -0.00520 0.11927 0.00000 0.11930 -3.04706 D138 1.58403 0.00033 -0.00170 0.00000 -0.00171 1.58232 D139 -0.46631 0.00033 -0.00230 0.00000 -0.00230 -0.46860 D140 -2.60854 0.00079 -0.00017 0.00000 -0.00017 -2.60871 D141 -0.44266 -0.00082 -0.00173 0.00000 -0.00172 -0.44439 D142 -2.49299 -0.00082 -0.00233 0.00000 -0.00231 -2.49531 D143 1.64796 -0.00036 -0.00020 0.00000 -0.00019 1.64777 D144 -2.56266 -0.00115 -0.00468 0.00000 -0.00469 -2.56735 D145 1.67020 -0.00115 -0.00528 0.00000 -0.00528 1.66492 D146 -0.47204 -0.00068 -0.00315 0.00000 -0.00315 -0.47519 D147 -0.70708 0.00265 0.00150 0.00000 0.00147 -0.70562 D148 -2.80344 0.00120 0.00195 0.00000 0.00193 -2.80150 D149 1.40800 -0.00115 0.00178 0.00000 0.00177 1.40977 D150 -2.38976 0.00101 0.00540 0.00000 0.00542 -2.38434 D151 -0.25392 -0.00015 0.00369 0.00000 0.00369 -0.25024 D152 1.74248 0.00252 0.00624 0.00000 0.00623 1.74870 D153 1.07474 -0.00076 -0.00833 0.00000 -0.00829 1.06645 D154 -3.11367 -0.00025 -0.00670 0.00000 -0.00666 -3.12033 D155 -1.07596 -0.00102 -0.01165 0.00000 -0.01162 -1.08758 D156 3.11040 -0.00011 -0.00628 0.00000 -0.00627 3.10414 D157 -1.07800 0.00040 -0.00465 0.00000 -0.00464 -1.08264 D158 0.95971 -0.00037 -0.00960 0.00000 -0.00960 0.95011 D159 -1.06212 -0.00035 -0.01072 0.00000 -0.01071 -1.07283 D160 1.03265 0.00015 -0.00909 0.00000 -0.00908 1.02357 D161 3.07036 -0.00061 -0.01404 0.00000 -0.01404 3.05632 D162 1.15184 -0.00145 0.01219 0.00000 0.01218 1.16402 D163 -3.03513 0.00068 0.01540 0.00000 0.01541 -3.01972 D164 -0.95216 -0.00056 0.01202 0.00000 0.01202 -0.94014 D165 -2.62010 -0.00958 0.01594 0.00000 0.01595 -2.60415 D166 -0.56342 0.00340 0.02313 0.00000 0.02314 -0.54028 D167 1.53200 0.00024 0.02085 0.00000 0.02087 1.55286 D168 1.55636 -0.00847 0.01701 0.00000 0.01701 1.57337 D169 -2.67015 0.00452 0.02420 0.00000 0.02421 -2.64594 D170 -0.57473 0.00136 0.02192 0.00000 0.02193 -0.55280 D171 -0.50627 -0.00748 0.02137 0.00000 0.02138 -0.48489 D172 1.55040 0.00550 0.02856 0.00000 0.02857 1.57898 D173 -2.63736 0.00235 0.02628 0.00000 0.02630 -2.61106 D174 1.67251 0.00240 -0.02238 0.00000 -0.02235 1.65016 D175 -0.45382 -0.00253 -0.03005 0.00000 -0.03009 -0.48390 D176 -2.53760 -0.00083 -0.02785 0.00000 -0.02784 -2.56544 D177 2.73265 -0.00238 -0.03870 0.00000 -0.03871 2.69394 D178 -1.44642 -0.00314 -0.03586 0.00000 -0.03585 -1.48227 D179 0.64927 -0.00018 -0.03182 0.00000 -0.03182 0.61745 D180 -2.96622 -0.00915 -0.05729 0.00000 -0.05749 -3.02370 D181 0.13846 -0.00171 -0.01504 0.00000 -0.01485 0.12360 D182 -1.01354 -0.00024 -0.02653 0.00000 -0.02653 -1.04007 D183 1.10005 0.00185 -0.02796 0.00000 -0.02796 1.07210 D184 -3.10749 0.00166 -0.02593 0.00000 -0.02593 -3.13342 D185 -2.60495 0.00252 -0.00094 0.00000 -0.00094 -2.60588 D186 1.56680 -0.00114 -0.00588 0.00000 -0.00588 1.56091 D187 -0.52542 -0.00048 -0.00602 0.00000 -0.00602 -0.53144 D188 1.64494 0.00296 -0.00060 0.00000 -0.00060 1.64434 D189 -0.46650 -0.00070 -0.00554 0.00000 -0.00554 -0.47205 D190 -2.55872 -0.00004 -0.00568 0.00000 -0.00568 -2.56440 D191 -0.53646 0.00179 -0.00132 0.00000 -0.00132 -0.53778 D192 -2.64790 -0.00188 -0.00626 0.00000 -0.00626 -2.65417 D193 1.54306 -0.00122 -0.00640 0.00000 -0.00641 1.53666 D194 -0.64263 0.00084 0.01249 0.00000 0.01248 -0.63015 D195 -2.70964 0.00064 0.01365 0.00000 0.01364 -2.69600 D196 1.57110 -0.00001 0.01157 0.00000 0.01156 1.58266 D197 2.46571 -0.00042 -0.01525 0.00000 -0.01524 2.45047 D198 -0.73587 0.00137 0.00908 0.00000 0.00908 -0.72678 D199 -1.73213 -0.00115 -0.01771 0.00000 -0.01771 -1.74985 D200 1.34947 0.00065 0.00662 0.00000 0.00662 1.35609 D201 0.25211 -0.00123 -0.01716 0.00000 -0.01717 0.23494 D202 -2.94947 0.00057 0.00717 0.00000 0.00716 -2.94231 D203 1.55271 -0.00031 0.01479 0.00000 0.01479 1.56750 D204 -0.54206 -0.00033 0.01586 0.00000 0.01586 -0.52620 D205 -2.64596 0.00032 0.01475 0.00000 0.01475 -2.63121 D206 -0.53926 -0.00047 0.00702 0.00000 0.00701 -0.53225 D207 -2.63404 -0.00048 0.00809 0.00000 0.00808 -2.62596 D208 1.54526 0.00017 0.00697 0.00000 0.00697 1.55222 D209 -2.62190 0.00018 0.00992 0.00000 0.00992 -2.61198 D210 1.56651 0.00016 0.01099 0.00000 0.01099 1.57750 D211 -0.53738 0.00081 0.00988 0.00000 0.00987 -0.52751 D212 1.19005 0.00007 -0.01421 0.00000 -0.01421 1.17584 D213 -0.92704 -0.00004 -0.01954 0.00000 -0.01953 -0.94657 D214 -2.96621 -0.00047 -0.01374 0.00000 -0.01373 -2.97994 D215 0.71002 -0.00030 0.06966 0.00000 0.06967 0.77969 D216 2.85029 0.00007 0.06693 0.00000 0.06694 2.91723 D217 -1.38446 0.00043 0.06598 0.00000 0.06597 -1.31849 D218 -0.50873 0.00048 -0.00150 0.00000 -0.00150 -0.51023 D219 1.53362 -0.00015 -0.00097 0.00000 -0.00097 1.53265 D220 -2.71882 -0.00173 -0.00226 0.00000 -0.00226 -2.72108 D221 1.58511 0.00073 -0.00346 0.00000 -0.00347 1.58164 D222 -2.65573 0.00009 -0.00294 0.00000 -0.00293 -2.65866 D223 -0.62498 -0.00149 -0.00423 0.00000 -0.00423 -0.62921 D224 -2.60984 0.00114 -0.00578 0.00000 -0.00579 -2.61563 D225 -0.56749 0.00050 -0.00525 0.00000 -0.00525 -0.57274 D226 1.46325 -0.00108 -0.00655 0.00000 -0.00655 1.45670 D227 1.74891 0.00037 -0.11898 0.00000 -0.11899 1.62992 D228 -2.40676 0.00068 -0.11665 0.00000 -0.11664 -2.52341 D229 -0.33660 0.00096 -0.11916 0.00000 -0.11916 -0.45576 D230 -1.04866 0.00166 -0.00280 0.00000 -0.00280 -1.05146 D231 1.03802 -0.00033 -0.00093 0.00000 -0.00093 1.03709 D232 3.13641 -0.00076 -0.00470 0.00000 -0.00469 3.13171 D233 -3.08171 0.00164 -0.00259 0.00000 -0.00260 -3.08430 D234 -0.99503 -0.00035 -0.00073 0.00000 -0.00073 -0.99576 D235 1.10336 -0.00078 -0.00449 0.00000 -0.00449 1.09887 D236 1.16688 0.00152 -0.00181 0.00000 -0.00181 1.16507 D237 -3.02963 -0.00047 0.00006 0.00000 0.00006 -3.02957 D238 -0.93124 -0.00090 -0.00370 0.00000 -0.00370 -0.93494 D239 1.07202 -0.00051 -0.00644 0.00000 -0.00643 1.06559 D240 -1.12338 -0.00137 -0.00703 0.00000 -0.00703 -1.13041 D241 3.10946 -0.00145 -0.00734 0.00000 -0.00734 3.10212 D242 -0.03165 0.00042 0.01257 0.00000 0.01257 -0.01908 D243 -3.11384 -0.00137 -0.01152 0.00000 -0.01151 -3.12536 Item Value Threshold Converged? Maximum Force 0.018072 0.000450 NO RMS Force 0.002819 0.000300 NO Maximum Displacement 1.148219 0.001800 NO RMS Displacement 0.150371 0.001200 NO Predicted change in Energy=-2.684830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 14:57:52 2014, MaxMem= 1048576000 cpu: 1.7 (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 -7.362885 0.772789 0.817969 2 6 0 -5.548521 -0.112013 -0.485540 3 6 0 -6.456482 -0.004345 -1.712754 4 6 0 -7.876835 -0.438452 -1.302361 5 6 0 -8.266016 0.205896 0.001636 6 1 0 -6.087560 -0.688829 -2.480507 7 1 0 -8.566114 -0.109837 -2.093715 8 1 0 -9.308707 0.245588 0.300120 9 1 0 -5.606947 -1.116692 -0.052256 10 8 0 -6.021875 0.836424 0.533733 11 8 0 -4.258812 0.256747 -0.802804 12 8 0 -6.443529 1.291249 -2.278034 13 1 0 -6.579773 1.931616 -1.560663 14 8 0 -7.854715 -1.869254 -1.223430 15 1 0 -8.659109 -2.159991 -0.765710 16 6 0 -7.804119 1.464183 2.085649 17 8 0 -7.006662 1.460023 3.168411 18 8 0 -8.883403 2.012235 2.135891 19 6 0 -5.891401 0.560491 3.330328 20 1 0 -6.112478 -0.424214 2.905878 21 1 0 -4.986936 0.975119 2.882333 22 1 0 -5.766654 0.463865 4.410860 23 6 0 -2.224726 -1.043931 -0.675719 24 6 0 -0.876374 0.793326 -1.321586 25 6 0 -1.754316 1.805368 -0.559356 26 6 0 -2.481435 1.108973 0.602214 27 6 0 -3.204416 -0.152456 0.090094 28 1 0 -1.449057 -1.394162 0.023708 29 1 0 -2.511240 2.160833 -1.275518 30 1 0 -1.726559 0.808044 1.336912 31 1 0 -3.627317 -0.708668 0.932830 32 1 0 -0.490488 1.241702 -2.245395 33 8 0 -1.608485 -0.333622 -1.750102 34 8 0 0.198138 0.442252 -0.475673 35 8 0 -0.993493 2.881556 -0.044934 36 1 0 -0.273316 3.075100 -0.669362 37 8 0 -3.365644 1.973278 1.288922 38 1 0 -4.178312 2.042288 0.757145 39 6 0 -2.904358 -2.294179 -1.219341 40 8 0 -2.251271 -2.816839 -2.264070 41 8 0 -3.888628 -2.787158 -0.706166 42 6 0 -2.813740 -4.031396 -2.797336 43 1 0 -2.802820 -4.820538 -2.041017 44 1 0 -3.842631 -3.861895 -3.124186 45 1 0 -2.178181 -4.296164 -3.642326 46 6 0 2.584772 0.661261 -0.540985 47 6 0 3.684320 -1.228594 0.365389 48 6 0 2.964032 -2.025079 -0.761500 49 6 0 1.486542 -1.611469 -0.794746 50 6 0 1.358763 -0.091938 -1.105737 51 1 0 3.386081 0.641949 -1.290580 52 1 0 3.024828 -3.090315 -0.502653 53 1 0 0.959733 -2.177903 -1.567498 54 1 0 1.310981 0.060328 -2.187693 55 1 0 3.652410 -1.775373 1.310629 56 8 0 3.031977 0.010724 0.654349 57 8 0 5.010444 -0.984548 -0.026161 58 8 0 3.518421 -1.779601 -2.037959 59 1 0 4.419211 -2.151711 -2.027094 60 8 0 0.883806 -1.958832 0.451342 61 1 0 0.921658 -1.173455 1.020562 62 6 0 2.234360 2.116056 -0.268669 63 8 0 2.525449 2.513232 0.971184 64 8 0 1.741327 2.826804 -1.124403 65 6 0 2.071241 3.840240 1.321243 66 1 0 2.511916 4.583884 0.653143 67 1 0 0.981310 3.881731 1.253441 68 1 0 2.400104 3.993300 2.348618 69 6 0 7.352698 -1.494105 0.218952 70 6 0 7.400858 0.862722 -0.311859 71 6 0 6.601910 1.293496 0.945571 72 6 0 6.206382 0.086037 1.818281 73 6 0 6.034489 -1.174588 0.954033 74 1 0 7.958211 -2.148201 0.857676 75 1 0 5.688013 1.806096 0.619175 76 1 0 7.038744 -0.092791 2.508980 77 1 0 5.763944 -2.018429 1.598619 78 1 0 6.730505 0.657829 -1.153867 79 8 0 8.161221 -0.337257 -0.011463 80 8 0 8.294501 1.831452 -0.713389 81 1 0 8.728035 2.132727 0.108813 82 8 0 7.400478 2.165229 1.748398 83 1 0 7.197444 3.078476 1.494981 84 8 0 5.077201 0.339336 2.622313 85 1 0 4.318978 0.539977 2.038654 86 6 0 7.129119 -2.242811 -1.115264 87 8 0 7.944152 -1.833289 -2.094345 88 8 0 6.326143 -3.138292 -1.258354 89 1 0 8.501370 -1.113220 -1.721093 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1291458 0.0232627 0.0212884 Leave Link 202 at Sat Mar 29 14:57:52 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 7772.0423733365 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 Sat Mar 29 14:57:52 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 703 703 703 703 707 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 14:57:55 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 Sat Mar 29 14:57:55 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= 0.034155 0.016472 -0.009866 Rot= 0.999996 0.002614 -0.000289 0.000875 Ang= 0.32 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.036022 -0.017913 0.007926 Rot= 0.999997 -0.002162 0.000226 -0.000781 Ang= -0.26 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.93D-01 Max alpha theta= 12.709 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 14:57:59 2014, MaxMem= 1048576000 cpu: 28.8 (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= 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= -2856.97076688086 DIIS: error= 6.94D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97076688086 IErMin= 1 ErrMin= 6.94D-04 ErrMax= 6.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-04 BMatP= 8.28D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.94D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 18.858 Goal= None Shift= 0.000 RMSDP=6.71D-05 MaxDP=1.20D-02 OVMax= 8.98D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 6.70D-05 CP: 1.00D+00 E= -2856.97061616132 Delta-E= 0.000150719541 Rises=F Damp=F DIIS: error= 9.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97076688086 IErMin= 1 ErrMin= 6.94D-04 ErrMax= 9.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-03 BMatP= 8.28D-04 IDIUse=3 WtCom= 2.48D-01 WtEn= 7.52D-01 Coeff-Com: 0.567D+00 0.433D+00 Coeff-En: 0.550D+00 0.450D+00 Coeff: 0.554D+00 0.446D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.82D-05 MaxDP=8.67D-03 DE= 1.51D-04 OVMax= 6.94D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.81D-05 CP: 1.00D+00 6.13D-01 E= -2856.97150966827 Delta-E= -0.000893506953 Rises=F Damp=F DIIS: error= 2.79D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97150966827 IErMin= 3 ErrMin= 2.79D-04 ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 8.28D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03 Coeff-Com: 0.583D-01 0.220D+00 0.722D+00 Coeff-En: 0.000D+00 0.432D-01 0.957D+00 Coeff: 0.581D-01 0.220D+00 0.722D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=2.50D-03 DE=-8.94D-04 OVMax= 2.36D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 8.80D-06 CP: 1.00D+00 7.02D-01 7.43D-01 E= -2856.97155933927 Delta-E= -0.000049670998 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97155933927 IErMin= 4 ErrMin= 2.11D-04 ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-05 BMatP= 1.03D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: -0.638D-02 0.116D+00 0.498D+00 0.392D+00 Coeff-En: 0.000D+00 0.000D+00 0.254D+00 0.746D+00 Coeff: -0.637D-02 0.116D+00 0.498D+00 0.393D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.98D-06 MaxDP=1.21D-03 DE=-4.97D-05 OVMax= 1.00D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.22D-06 CP: 1.00D+00 6.96D-01 8.03D-01 4.01D-01 E= -2856.97158580187 Delta-E= -0.000026462596 Rises=F Damp=F DIIS: error= 3.17D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97158580187 IErMin= 5 ErrMin= 3.17D-05 ErrMax= 3.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-07 BMatP= 3.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.696D-02 0.470D-01 0.214D+00 0.213D+00 0.533D+00 Coeff: -0.696D-02 0.470D-01 0.214D+00 0.213D+00 0.533D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=1.90D-04 DE=-2.65D-05 OVMax= 1.60D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97151680631 Delta-E= 0.000068995552 Rises=F Damp=F DIIS: error= 5.97D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97151680631 IErMin= 1 ErrMin= 5.97D-05 ErrMax= 5.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-06 BMatP= 7.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=1.90D-04 DE= 6.90D-05 OVMax= 2.54D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.31D-05 CP: 1.00D+00 E= -2856.97152338740 Delta-E= -0.000006581084 Rises=F Damp=F DIIS: error= 6.11D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97152338740 IErMin= 2 ErrMin= 6.11D-06 ErrMax= 6.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 7.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-01 0.978D+00 Coeff: 0.220D-01 0.978D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=9.31D-05 DE=-6.58D-06 OVMax= 1.47D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 1.00D+00 1.01D+00 E= -2856.97152320705 Delta-E= 0.000000180349 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97152338740 IErMin= 2 ErrMin= 6.11D-06 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-07 BMatP= 1.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.747D-02 0.617D+00 0.390D+00 Coeff: -0.747D-02 0.617D+00 0.390D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.40D-07 MaxDP=6.85D-05 DE= 1.80D-07 OVMax= 1.18D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.55D-07 CP: 1.00D+00 1.01D+00 4.04D-01 E= -2856.97152351284 Delta-E= -0.000000305794 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97152351284 IErMin= 4 ErrMin= 2.40D-06 ErrMax= 2.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 1.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-02 0.344D+00 0.238D+00 0.424D+00 Coeff: -0.515D-02 0.344D+00 0.238D+00 0.424D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=1.30D-05 DE=-3.06D-07 OVMax= 2.26D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.21D-08 CP: 1.00D+00 1.01D+00 4.16D-01 6.92D-01 E= -2856.97152352082 Delta-E= -0.000000007978 Rises=F Damp=F DIIS: error= 7.78D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97152352082 IErMin= 5 ErrMin= 7.78D-07 ErrMax= 7.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-10 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-02 0.118D+00 0.875D-01 0.240D+00 0.556D+00 Coeff: -0.196D-02 0.118D+00 0.875D-01 0.240D+00 0.556D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.74D-08 MaxDP=4.50D-06 DE=-7.98D-09 OVMax= 6.42D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.07D-08 CP: 1.00D+00 1.01D+00 4.17D-01 7.20D-01 7.83D-01 E= -2856.97152352153 Delta-E= -0.000000000709 Rises=F Damp=F DIIS: error= 3.19D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97152352153 IErMin= 6 ErrMin= 3.19D-07 ErrMax= 3.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 7.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-03 0.844D-02 0.953D-02 0.672D-01 0.343D+00 0.572D+00 Coeff: -0.243D-03 0.844D-02 0.953D-02 0.672D-01 0.343D+00 0.572D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=1.68D-06 DE=-7.09D-10 OVMax= 2.34D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.68D-09 CP: 1.00D+00 1.01D+00 4.19D-01 7.30D-01 8.39D-01 CP: 6.88D-01 E= -2856.97152352156 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 8.97D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97152352156 IErMin= 7 ErrMin= 8.97D-08 ErrMax= 8.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-12 BMatP= 1.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.730D-05-0.398D-02-0.131D-02 0.181D-01 0.139D+00 0.298D+00 Coeff-Com: 0.550D+00 Coeff: 0.730D-05-0.398D-02-0.131D-02 0.181D-01 0.139D+00 0.298D+00 Coeff: 0.550D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.12D-09 MaxDP=5.45D-07 DE=-2.73D-11 OVMax= 7.89D-07 SCF Done: E(RB3LYP) = -2856.97152352 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0086 KE= 2.832516948265D+03 PE=-2.223649551755D+04 EE= 8.774964672424D+03 Leave Link 502 at Sat Mar 29 15:01:05 2014, MaxMem= 1048576000 cpu: 1484.1 (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 Sat Mar 29 15:01:06 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 Sat Mar 29 15:01:06 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 Sat Mar 29 15:02:02 2014, MaxMem= 1048576000 cpu: 445.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.07756211D+00-6.77967518D-01 2.30654509D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001020318 0.001190141 -0.000926378 2 6 -0.002245446 0.000711889 0.001199389 3 6 0.000217546 0.000089309 0.000508469 4 6 0.000470005 0.000477302 0.000021549 5 6 -0.000413784 -0.000451645 0.000146973 6 1 -0.000041210 -0.000123052 0.000163354 7 1 0.000326500 0.000189506 -0.000249165 8 1 0.000118365 -0.000250406 -0.000105805 9 1 0.000040800 0.000406565 -0.000342483 10 8 -0.000122950 -0.000867385 -0.000011892 11 8 0.000912205 0.001150206 -0.000564786 12 8 -0.000168926 0.000001174 0.000145170 13 1 -0.000077135 -0.000128478 0.000088294 14 8 0.000018564 -0.000340968 -0.000071181 15 1 -0.000016820 0.000107353 0.000098955 16 6 -0.001980076 -0.001469707 -0.000095241 17 8 0.001358414 0.000410203 -0.000153464 18 8 0.001080757 0.000335402 0.000172514 19 6 -0.000577909 -0.000094504 0.000448760 20 1 0.000323692 0.000332716 0.000010938 21 1 -0.000245972 0.000316217 -0.000392466 22 1 -0.000064431 0.000023706 -0.000119657 23 6 0.001027393 -0.000134534 0.000169452 24 6 -0.000864449 -0.000135507 -0.000135542 25 6 -0.001511258 -0.000804311 -0.000040535 26 6 -0.001020271 0.000267658 0.000246397 27 6 -0.000460272 -0.000124013 0.000343571 28 1 0.000060435 -0.000078045 -0.000509324 29 1 0.000144890 0.000173890 0.000234644 30 1 -0.000116700 0.000032468 -0.000145782 31 1 0.000405748 0.000248252 0.000030631 32 1 0.000205521 -0.000273794 0.000065408 33 8 0.000564248 0.000217787 0.000431741 34 8 -0.000045718 -0.000623351 -0.000403530 35 8 -0.000575536 0.000287226 -0.000336589 36 1 0.000571846 0.000980306 -0.000206591 37 8 -0.000115227 -0.000699486 0.000051790 38 1 0.000063680 -0.000196300 -0.000062359 39 6 0.000870343 -0.000251989 -0.000469339 40 8 -0.000927059 0.000168013 0.000653205 41 8 0.000185599 -0.000717654 -0.000372162 42 6 0.000040968 0.000034038 -0.000032643 43 1 0.000003439 0.000065932 -0.000071593 44 1 0.000092779 -0.000073306 0.000002200 45 1 -0.000130453 -0.000033892 0.000114469 46 6 0.002187260 0.000406541 -0.000595153 47 6 -0.000394322 -0.000379091 0.000815322 48 6 0.000540449 0.000374723 0.000410384 49 6 -0.000707926 -0.000280796 0.000810095 50 6 0.000080747 0.000692168 0.000195889 51 1 -0.000523726 0.000108208 0.000399742 52 1 -0.000117309 -0.000015281 -0.000054573 53 1 0.000482625 -0.000352772 0.000237093 54 1 0.000028169 0.000063645 0.000115835 55 1 0.000135144 -0.000250325 -0.000264675 56 8 -0.000374024 -0.000617574 -0.001026398 57 8 -0.000031256 -0.001070728 -0.001132710 58 8 0.000225483 -0.000519095 0.000066230 59 1 0.000224639 0.000529806 -0.000164746 60 8 -0.000179571 0.000236882 -0.000774626 61 1 0.000292429 0.000016692 0.000225980 62 6 -0.000012753 0.000689962 0.002274222 63 8 -0.000811336 -0.001310404 -0.001511547 64 8 -0.000396765 -0.000182695 -0.001468176 65 6 -0.000623586 0.001456651 0.000443329 66 1 0.000340113 -0.000147408 0.000105745 67 1 0.000384056 -0.000600981 0.000425901 68 1 0.000284778 -0.000029531 -0.000158387 69 6 -0.000937397 0.000739095 -0.000584966 70 6 0.000439350 0.000539852 -0.000466339 71 6 -0.001114224 -0.000596470 0.000803847 72 6 0.000527068 -0.000284056 -0.000254301 73 6 0.000170874 -0.000184576 0.000595113 74 1 -0.000242283 0.000283106 -0.000050038 75 1 0.000659881 -0.000079723 -0.000321742 76 1 -0.000122879 0.000365938 -0.000019210 77 1 0.000157690 -0.000143874 -0.000385582 78 1 0.000020670 -0.000134840 0.000072036 79 8 0.000380018 0.000419569 0.000623506 80 8 0.000014451 -0.000678393 0.000256687 81 1 -0.000298770 0.000232195 0.000273440 82 8 0.001429080 0.000820337 -0.001289466 83 1 -0.000627969 -0.000101579 0.000930516 84 8 -0.000062325 -0.000128137 0.000878988 85 1 0.000206193 0.000865682 0.000319183 86 6 0.001172235 -0.001522085 0.000796705 87 8 -0.000316449 -0.000291559 -0.001045244 88 8 -0.000008592 0.001002512 -0.000400598 89 1 -0.000882395 -0.000286519 0.000363319 ------------------------------------------------------------------- Cartesian Forces: Max 0.002274222 RMS 0.000594754 Leave Link 716 at Sat Mar 29 15:02:02 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 0.002710364 RMS 0.000569152 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 = .56915D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 12 14 ITU= 0 -1 1 0 -1 0 0 1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00326 0.00432 0.00490 0.00497 Eigenvalues --- 0.00518 0.00541 0.00563 0.00609 0.00668 Eigenvalues --- 0.00974 0.00981 0.01020 0.01072 0.01124 Eigenvalues --- 0.01167 0.01274 0.01279 0.01334 0.01350 Eigenvalues --- 0.01366 0.01406 0.01417 0.01429 0.01450 Eigenvalues --- 0.01477 0.01499 0.01523 0.01529 0.01530 Eigenvalues --- 0.01569 0.01577 0.01613 0.01693 0.01807 Eigenvalues --- 0.01934 0.02129 0.02185 0.02211 0.02243 Eigenvalues --- 0.02358 0.02493 0.02697 0.02987 0.03065 Eigenvalues --- 0.03240 0.03265 0.03715 0.03789 0.04148 Eigenvalues --- 0.04359 0.04379 0.04454 0.04508 0.04557 Eigenvalues --- 0.04666 0.04727 0.04843 0.04864 0.04907 Eigenvalues --- 0.04916 0.04956 0.05034 0.05048 0.05214 Eigenvalues --- 0.05222 0.05275 0.05453 0.05515 0.05603 Eigenvalues --- 0.05707 0.05741 0.05908 0.05946 0.06131 Eigenvalues --- 0.06330 0.06365 0.06501 0.06608 0.06716 Eigenvalues --- 0.06807 0.06861 0.06922 0.06976 0.07097 Eigenvalues --- 0.07139 0.07194 0.07270 0.07491 0.07633 Eigenvalues --- 0.07864 0.08230 0.08576 0.08918 0.09386 Eigenvalues --- 0.09392 0.09597 0.09675 0.10117 0.10235 Eigenvalues --- 0.10295 0.10589 0.10693 0.10738 0.10794 Eigenvalues --- 0.11293 0.11430 0.11739 0.11913 0.12430 Eigenvalues --- 0.13237 0.14617 0.14738 0.15319 0.15718 Eigenvalues --- 0.15820 0.15914 0.15971 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16018 0.16052 0.16178 0.16267 0.16597 Eigenvalues --- 0.16718 0.16966 0.17186 0.17482 0.18226 Eigenvalues --- 0.18710 0.18900 0.19311 0.19467 0.19578 Eigenvalues --- 0.19605 0.19741 0.20054 0.20602 0.21166 Eigenvalues --- 0.21796 0.22497 0.23337 0.23755 0.23959 Eigenvalues --- 0.24452 0.24947 0.24976 0.24989 0.24998 Eigenvalues --- 0.25000 0.25005 0.25064 0.25320 0.25556 Eigenvalues --- 0.25628 0.26143 0.26284 0.26536 0.26734 Eigenvalues --- 0.27164 0.27447 0.27540 0.27670 0.27752 Eigenvalues --- 0.27875 0.27908 0.28098 0.28379 0.29584 Eigenvalues --- 0.30393 0.30489 0.30534 0.30606 0.30679 Eigenvalues --- 0.30726 0.30738 0.30761 0.30838 0.30880 Eigenvalues --- 0.30930 0.30980 0.31035 0.31069 0.31128 Eigenvalues --- 0.31145 0.31161 0.31213 0.31442 0.31493 Eigenvalues --- 0.31545 0.31664 0.31776 0.31832 0.31867 Eigenvalues --- 0.31929 0.31940 0.31946 0.31984 0.32398 Eigenvalues --- 0.32937 0.33524 0.34684 0.36258 0.37484 Eigenvalues --- 0.38121 0.38292 0.38950 0.39797 0.40581 Eigenvalues --- 0.40748 0.40803 0.40858 0.41088 0.41950 Eigenvalues --- 0.42009 0.42279 0.42445 0.42805 0.42915 Eigenvalues --- 0.43447 0.43571 0.43746 0.43990 0.44237 Eigenvalues --- 0.44467 0.44607 0.45085 0.46098 0.46560 Eigenvalues --- 0.47715 0.51607 0.52412 0.52640 0.53082 Eigenvalues --- 0.53188 0.53244 0.53374 0.53607 0.53744 Eigenvalues --- 0.53763 0.53834 0.54026 0.54075 0.54141 Eigenvalues --- 0.54387 0.74297 0.88981 0.89643 0.89850 Eigenvalues --- 0.90226 RFO step: Lambda=-1.26591741D-03 EMin= 1.68380851D-03 Quartic linear search produced a step of -0.03272. Iteration 1 RMS(Cart)= 0.12532311 RMS(Int)= 0.00199866 Iteration 2 RMS(Cart)= 0.00546999 RMS(Int)= 0.00002873 Iteration 3 RMS(Cart)= 0.00000875 RMS(Int)= 0.00002841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002841 ITry= 1 IFail=0 DXMaxC= 6.29D-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 2.53774 0.00024 0.00003 0.00013 0.00016 2.53790 R2 2.59323 -0.00092 0.00000 -0.00056 -0.00056 2.59267 R3 2.85325 -0.00015 0.00004 0.00020 0.00024 2.85350 R4 2.89198 -0.00096 -0.00002 -0.00304 -0.00306 2.88893 R5 2.07055 -0.00051 -0.00002 -0.00036 -0.00038 2.07017 R6 2.77893 -0.00099 -0.00017 0.00201 0.00183 2.78077 R7 2.60480 0.00081 0.00015 -0.00086 -0.00071 2.60409 R8 2.91182 -0.00072 -0.00005 -0.00223 -0.00227 2.90955 R9 2.06497 -0.00005 0.00000 0.00019 0.00019 2.06516 R10 2.67132 -0.00021 0.00003 -0.00110 -0.00107 2.67025 R11 2.84531 -0.00015 0.00001 -0.00073 -0.00072 2.84460 R12 2.07813 0.00003 0.00002 0.00003 0.00005 2.07818 R13 2.70826 0.00023 -0.00003 0.00077 0.00075 2.70900 R14 2.05092 -0.00015 -0.00001 -0.00006 -0.00007 2.05085 R15 2.72309 0.00064 0.00001 0.00069 0.00070 2.72379 R16 1.83532 -0.00001 0.00000 0.00004 0.00004 1.83536 R17 1.83322 0.00003 0.00000 0.00003 0.00003 1.83325 R18 2.54119 0.00030 -0.00002 0.00186 0.00185 2.54304 R19 2.28941 -0.00081 0.00001 -0.00072 -0.00071 2.28870 R20 2.72487 -0.00079 -0.00008 0.00049 0.00040 2.72527 R21 2.06895 -0.00036 0.00004 -0.00168 -0.00163 2.06732 R22 2.06203 0.00008 -0.00004 0.00020 0.00017 2.06220 R23 2.06357 -0.00013 -0.00001 0.00019 0.00018 2.06375 R24 2.89134 0.00155 0.00000 0.00435 0.00438 2.89571 R25 2.08172 -0.00026 0.00001 -0.00045 -0.00043 2.08129 R26 2.69814 -0.00036 0.00008 -0.00189 -0.00180 2.69633 R27 2.87868 0.00066 0.00001 0.00098 0.00099 2.87967 R28 2.91288 0.00146 0.00005 0.00314 0.00317 2.91605 R29 2.07300 -0.00009 0.00000 -0.00003 -0.00003 2.07297 R30 2.66554 -0.00053 0.00004 -0.00206 -0.00202 2.66352 R31 2.66806 0.00148 0.00001 0.00239 0.00240 2.67046 R32 2.90484 0.00007 0.00001 -0.00083 -0.00082 2.90402 R33 2.08057 -0.00020 0.00003 -0.00095 -0.00092 2.07965 R34 2.67359 0.00077 -0.00008 0.00294 0.00286 2.67645 R35 2.91298 -0.00144 -0.00001 -0.00314 -0.00315 2.90983 R36 2.07024 -0.00019 -0.00001 -0.00004 -0.00005 2.07019 R37 2.67276 -0.00052 0.00000 -0.00106 -0.00106 2.67170 R38 2.06873 -0.00026 0.00000 -0.00044 -0.00043 2.06829 R39 2.69204 0.00122 -0.00001 0.00295 0.00293 2.69497 R40 1.83802 0.00075 -0.00002 0.00164 0.00162 1.83963 R41 1.83992 -0.00003 -0.00001 0.00025 0.00024 1.84015 R42 2.52910 -0.00102 0.00005 -0.00235 -0.00230 2.52680 R43 2.29519 -0.00002 -0.00001 0.00044 0.00043 2.29563 R44 2.72271 -0.00001 0.00000 -0.00013 -0.00013 2.72258 R45 2.06567 -0.00010 0.00001 -0.00017 -0.00017 2.06551 R46 2.06506 -0.00010 0.00000 -0.00009 -0.00009 2.06498 R47 2.05975 -0.00015 0.00001 -0.00024 -0.00024 2.05952 R48 2.92105 0.00077 -0.00006 0.00491 0.00481 2.92586 R49 2.07385 -0.00066 0.00004 -0.00215 -0.00212 2.07173 R50 2.70700 0.00047 0.00011 -0.00103 -0.00089 2.70611 R51 2.87423 0.00009 0.00004 -0.00090 -0.00086 2.87337 R52 2.94159 -0.00090 0.00000 -0.00291 -0.00288 2.93871 R53 2.06445 -0.00011 0.00000 0.00006 0.00006 2.06451 R54 2.70235 0.00042 -0.00003 0.00063 0.00062 2.70297 R55 2.65335 0.00047 0.00006 -0.00051 -0.00045 2.65290 R56 2.90007 0.00033 0.00002 -0.00035 -0.00031 2.89976 R57 2.07477 -0.00001 -0.00001 0.00040 0.00039 2.07516 R58 2.67044 0.00027 0.00006 -0.00097 -0.00091 2.66953 R59 2.94095 0.00070 0.00024 -0.00358 -0.00339 2.93756 R60 2.06622 -0.00022 -0.00001 0.00003 0.00002 2.06624 R61 2.69688 -0.00059 -0.00007 0.00019 0.00012 2.69700 R62 2.06672 -0.00011 0.00001 -0.00009 -0.00008 2.06664 R63 2.70275 0.00105 0.00007 -0.00088 -0.00080 2.70194 R64 1.84188 0.00000 -0.00003 0.00065 0.00062 1.84251 R65 1.83436 0.00016 0.00001 0.00007 0.00008 1.83444 R66 2.52101 -0.00090 0.00017 -0.00496 -0.00479 2.51622 R67 2.29936 0.00108 -0.00007 0.00276 0.00269 2.30205 R68 2.73181 0.00070 -0.00005 0.00226 0.00221 2.73402 R69 2.06453 -0.00003 0.00002 -0.00021 -0.00019 2.06434 R70 2.06514 -0.00043 -0.00001 -0.00066 -0.00067 2.06447 R71 2.05891 -0.00006 0.00001 -0.00005 -0.00004 2.05888 R72 2.91540 -0.00040 -0.00003 0.00019 0.00016 2.91555 R73 2.07221 -0.00033 0.00000 -0.00040 -0.00041 2.07180 R74 2.70244 0.00036 0.00003 -0.00002 0.00001 2.70245 R75 2.92186 0.00079 -0.00002 0.00235 0.00233 2.92419 R76 2.93061 -0.00017 0.00001 -0.00038 -0.00037 2.93024 R77 2.07038 -0.00004 0.00001 0.00008 0.00009 2.07047 R78 2.74391 -0.00037 -0.00014 0.00236 0.00222 2.74613 R79 2.60361 -0.00065 0.00016 -0.00426 -0.00410 2.59951 R80 2.91289 0.00016 -0.00001 0.00016 0.00015 2.91304 R81 2.07397 -0.00049 0.00000 -0.00068 -0.00067 2.07330 R82 2.70050 0.00069 -0.00008 0.00280 0.00272 2.70322 R83 2.90652 0.00162 0.00002 0.00194 0.00196 2.90848 R84 2.07171 -0.00016 0.00001 -0.00040 -0.00038 2.07132 R85 2.66289 0.00070 -0.00001 0.00157 0.00156 2.66445 R86 2.07074 -0.00015 -0.00001 0.00004 0.00003 2.07077 R87 1.84646 0.00017 -0.00004 0.00095 0.00091 1.84737 R88 1.83163 -0.00021 0.00003 -0.00098 -0.00095 1.83068 R89 1.84751 -0.00017 -0.00001 -0.00011 -0.00013 1.84738 R90 2.52870 -0.00040 0.00001 -0.00091 -0.00090 2.52779 R91 2.28894 -0.00069 -0.00001 -0.00005 -0.00006 2.28888 R92 1.85954 -0.00057 -0.00002 -0.00066 -0.00067 1.85887 A1 2.15419 0.00016 -0.00008 0.00115 0.00106 2.15525 A2 2.10266 0.00070 -0.00019 0.00204 0.00186 2.10452 A3 2.02444 -0.00086 0.00027 -0.00309 -0.00282 2.02162 A4 1.92835 -0.00030 -0.00001 -0.00093 -0.00094 1.92741 A5 1.89597 0.00005 -0.00007 -0.00024 -0.00032 1.89565 A6 1.93021 0.00012 -0.00011 -0.00125 -0.00136 1.92885 A7 1.87562 0.00044 0.00008 0.00182 0.00190 1.87752 A8 1.96732 0.00002 -0.00002 0.00075 0.00073 1.96806 A9 1.86311 -0.00032 0.00013 -0.00005 0.00009 1.86320 A10 1.88966 0.00004 -0.00010 0.00017 0.00006 1.88972 A11 1.89552 -0.00014 0.00013 -0.00195 -0.00183 1.89369 A12 1.96028 0.00012 -0.00001 0.00008 0.00008 1.96036 A13 1.89849 -0.00007 0.00010 -0.00126 -0.00116 1.89733 A14 1.95321 -0.00014 -0.00008 -0.00007 -0.00015 1.95306 A15 1.86508 0.00019 -0.00002 0.00293 0.00290 1.86798 A16 1.92662 -0.00002 -0.00003 -0.00103 -0.00106 1.92556 A17 1.87750 -0.00021 -0.00006 -0.00135 -0.00140 1.87610 A18 1.85637 0.00007 0.00005 0.00010 0.00015 1.85652 A19 1.91063 0.00009 0.00000 0.00155 0.00154 1.91218 A20 1.96442 -0.00001 0.00002 -0.00013 -0.00011 1.96431 A21 1.92585 0.00007 0.00002 0.00073 0.00075 1.92660 A22 2.13327 -0.00049 0.00005 -0.00127 -0.00123 2.13204 A23 2.05273 0.00043 -0.00001 0.00143 0.00142 2.05415 A24 2.09690 0.00006 -0.00004 -0.00028 -0.00032 2.09658 A25 2.01331 0.00005 -0.00015 0.00132 0.00115 2.01446 A26 2.05561 0.00055 0.00010 0.00149 0.00159 2.05720 A27 1.88352 -0.00029 -0.00008 0.00033 0.00025 1.88377 A28 1.88851 -0.00022 -0.00003 -0.00060 -0.00064 1.88787 A29 2.09591 -0.00055 0.00038 -0.00069 -0.00031 2.09559 A30 2.09706 0.00079 -0.00011 0.00068 0.00057 2.09763 A31 2.09014 -0.00022 -0.00027 0.00009 -0.00019 2.08995 A32 2.15437 0.00025 0.00047 0.00008 0.00055 2.15492 A33 1.94053 0.00041 -0.00008 0.00403 0.00395 1.94448 A34 1.93687 -0.00089 0.00020 -0.00765 -0.00745 1.92942 A35 1.82830 0.00013 -0.00014 0.00242 0.00227 1.83058 A36 1.92833 -0.00006 0.00002 -0.00067 -0.00065 1.92768 A37 1.90403 0.00011 0.00003 0.00019 0.00022 1.90424 A38 1.92323 0.00034 -0.00004 0.00197 0.00193 1.92516 A39 1.89474 0.00034 -0.00005 0.00449 0.00445 1.89919 A40 1.94242 -0.00072 -0.00010 0.00021 0.00010 1.94252 A41 1.95104 0.00096 0.00041 -0.00524 -0.00483 1.94621 A42 1.90924 0.00008 -0.00007 -0.00154 -0.00161 1.90764 A43 1.85437 -0.00053 -0.00008 -0.00011 -0.00018 1.85419 A44 1.90957 -0.00012 -0.00012 0.00220 0.00209 1.91166 A45 1.92669 -0.00017 0.00004 0.00137 0.00141 1.92810 A46 1.95969 -0.00050 -0.00009 -0.00203 -0.00215 1.95754 A47 1.87597 0.00224 0.00018 0.00833 0.00851 1.88447 A48 1.82689 0.00006 0.00002 -0.00255 -0.00252 1.82437 A49 1.91609 -0.00070 -0.00004 -0.00048 -0.00056 1.91553 A50 1.95882 -0.00106 -0.00011 -0.00496 -0.00505 1.95377 A51 1.92371 -0.00008 0.00016 -0.00459 -0.00450 1.91922 A52 1.85656 0.00002 -0.00011 0.00182 0.00170 1.85827 A53 1.95296 0.00053 0.00009 0.00525 0.00537 1.95834 A54 1.88872 0.00003 -0.00006 -0.00202 -0.00205 1.88667 A55 1.90099 -0.00005 -0.00013 0.00621 0.00610 1.90709 A56 1.93974 -0.00047 0.00005 -0.00717 -0.00713 1.93261 A57 1.91935 -0.00016 0.00006 -0.00730 -0.00727 1.91208 A58 1.88102 -0.00004 0.00003 0.00248 0.00252 1.88354 A59 1.96683 0.00070 -0.00005 0.00247 0.00242 1.96924 A60 1.89779 0.00035 0.00013 0.00088 0.00101 1.89880 A61 1.94783 -0.00079 -0.00015 -0.00025 -0.00038 1.94745 A62 1.84733 -0.00002 -0.00002 0.00224 0.00221 1.84953 A63 1.90058 0.00086 0.00031 -0.00365 -0.00332 1.89726 A64 1.89301 -0.00171 -0.00029 -0.00462 -0.00491 1.88810 A65 1.91625 0.00059 0.00010 0.00359 0.00369 1.91994 A66 1.92066 0.00067 -0.00019 0.00363 0.00340 1.92406 A67 1.91413 -0.00012 0.00013 0.00087 0.00101 1.91514 A68 1.91900 -0.00029 -0.00006 0.00011 0.00006 1.91906 A69 1.97456 0.00058 -0.00003 -0.00024 -0.00030 1.97426 A70 2.03566 -0.00133 -0.00020 -0.00040 -0.00060 2.03505 A71 1.89242 0.00144 -0.00005 0.00805 0.00800 1.90043 A72 1.87542 -0.00035 -0.00019 0.00218 0.00199 1.87742 A73 1.96209 0.00020 -0.00013 0.00385 0.00371 1.96579 A74 2.14587 0.00079 0.00027 -0.00299 -0.00274 2.14313 A75 2.17337 -0.00099 -0.00013 -0.00030 -0.00045 2.17292 A76 2.01266 -0.00004 0.00002 -0.00041 -0.00039 2.01227 A77 1.92685 -0.00003 -0.00001 -0.00010 -0.00011 1.92675 A78 1.92571 0.00008 0.00000 0.00044 0.00044 1.92615 A79 1.83803 0.00010 0.00001 0.00006 0.00007 1.83810 A80 1.90533 -0.00003 0.00001 -0.00012 -0.00011 1.90522 A81 1.93392 -0.00005 0.00000 -0.00009 -0.00009 1.93383 A82 1.93350 -0.00007 0.00000 -0.00019 -0.00019 1.93332 A83 1.89758 -0.00007 -0.00003 -0.00026 -0.00026 1.89733 A84 1.90837 0.00029 -0.00007 0.00368 0.00339 1.91176 A85 1.92703 -0.00062 0.00079 -0.01825 -0.01737 1.90967 A86 1.91137 -0.00028 -0.00024 0.00475 0.00454 1.91590 A87 1.88320 0.00041 -0.00034 0.00889 0.00849 1.89168 A88 1.93574 0.00025 -0.00013 0.00133 0.00124 1.93698 A89 1.93560 0.00016 0.00000 -0.00039 -0.00034 1.93526 A90 1.95912 -0.00052 -0.00008 0.00047 0.00031 1.95943 A91 1.90084 -0.00184 -0.00002 -0.00448 -0.00451 1.89633 A92 1.81893 0.00028 0.00004 0.00237 0.00242 1.82135 A93 1.93464 0.00039 -0.00006 0.00346 0.00339 1.93802 A94 1.91406 0.00168 0.00013 -0.00102 -0.00087 1.91319 A95 1.89998 0.00066 0.00007 -0.00117 -0.00111 1.89886 A96 1.87564 -0.00017 0.00004 0.00003 0.00011 1.87575 A97 1.96438 -0.00038 0.00003 -0.00182 -0.00183 1.96255 A98 1.89643 -0.00023 -0.00003 0.00159 0.00156 1.89799 A99 1.88737 -0.00005 -0.00002 -0.00038 -0.00040 1.88697 A100 1.93882 0.00018 -0.00009 0.00183 0.00173 1.94056 A101 1.92466 0.00053 0.00018 -0.00368 -0.00366 1.92100 A102 1.91724 -0.00050 -0.00013 -0.00204 -0.00214 1.91509 A103 1.89874 0.00003 0.00006 0.00166 0.00180 1.90054 A104 1.90184 0.00010 0.00002 0.00166 0.00175 1.90359 A105 1.95784 -0.00028 -0.00004 0.00049 0.00046 1.95830 A106 1.86242 0.00009 -0.00010 0.00202 0.00189 1.86431 A107 1.87746 0.00156 0.00042 0.00283 0.00330 1.88077 A108 1.92265 -0.00040 -0.00028 0.00444 0.00422 1.92687 A109 1.92810 -0.00065 0.00006 -0.00719 -0.00718 1.92092 A110 1.91520 -0.00070 -0.00019 0.00362 0.00314 1.91834 A111 1.90526 -0.00023 0.00007 -0.00248 -0.00231 1.90295 A112 1.91475 0.00043 -0.00007 -0.00115 -0.00115 1.91361 A113 1.94698 0.00076 -0.00007 0.00719 0.00704 1.95401 A114 2.05108 0.00271 0.00001 0.00332 0.00333 2.05441 A115 1.86103 0.00064 -0.00002 0.00254 0.00252 1.86356 A116 1.87403 0.00004 0.00001 -0.00019 -0.00018 1.87386 A117 1.98329 -0.00122 -0.00031 0.00245 0.00215 1.98543 A118 2.12486 -0.00063 0.00045 -0.01091 -0.01045 2.11441 A119 2.17503 0.00185 -0.00018 0.00848 0.00831 2.18334 A120 2.01506 0.00247 0.00004 0.00698 0.00703 2.02208 A121 1.92838 -0.00011 -0.00004 0.00048 0.00043 1.92882 A122 1.91048 -0.00048 0.00014 -0.00505 -0.00491 1.90557 A123 1.83637 -0.00027 -0.00001 -0.00171 -0.00173 1.83464 A124 1.91613 0.00074 -0.00009 0.00673 0.00664 1.92277 A125 1.93828 -0.00008 0.00001 -0.00130 -0.00129 1.93699 A126 1.93286 0.00014 0.00000 0.00036 0.00036 1.93322 A127 1.89423 0.00006 -0.00006 -0.00183 -0.00189 1.89234 A128 1.97394 0.00024 0.00008 -0.00049 -0.00044 1.97351 A129 1.96913 -0.00093 -0.00008 0.00234 0.00226 1.97139 A130 1.83816 -0.00045 -0.00002 -0.00432 -0.00433 1.83383 A131 1.86882 0.00008 0.00006 -0.00319 -0.00312 1.86570 A132 1.91180 0.00101 0.00002 0.00666 0.00667 1.91847 A133 1.93893 0.00029 -0.00001 0.00253 0.00252 1.94145 A134 1.90879 -0.00026 0.00018 -0.00475 -0.00458 1.90421 A135 1.95535 -0.00038 0.00001 -0.00279 -0.00278 1.95258 A136 1.90165 0.00000 0.00011 -0.00241 -0.00231 1.89935 A137 1.88008 0.00022 -0.00012 0.00576 0.00563 1.88571 A138 1.87728 0.00015 -0.00018 0.00175 0.00156 1.87884 A139 1.95375 0.00020 0.00004 -0.00036 -0.00033 1.95343 A140 1.89399 0.00004 -0.00006 0.00028 0.00022 1.89421 A141 1.91460 -0.00068 0.00014 -0.00639 -0.00624 1.90836 A142 1.89713 -0.00010 -0.00001 0.00172 0.00171 1.89884 A143 1.87881 0.00050 -0.00010 0.00456 0.00446 1.88327 A144 1.92569 0.00005 -0.00001 0.00026 0.00024 1.92593 A145 1.93112 -0.00002 0.00000 0.00047 0.00046 1.93158 A146 1.86467 0.00013 -0.00002 -0.00106 -0.00108 1.86359 A147 1.96910 -0.00066 0.00002 -0.00155 -0.00153 1.96757 A148 1.88092 -0.00029 0.00002 -0.00105 -0.00102 1.87990 A149 1.95885 0.00118 0.00001 0.00508 0.00509 1.96394 A150 1.85276 -0.00040 -0.00004 -0.00235 -0.00239 1.85037 A151 1.88889 -0.00169 -0.00003 -0.00265 -0.00268 1.88621 A152 1.93501 0.00240 0.00013 0.00276 0.00288 1.93789 A153 1.90571 -0.00028 -0.00005 0.00100 0.00094 1.90666 A154 1.91983 -0.00054 0.00002 -0.00347 -0.00345 1.91638 A155 1.90895 0.00011 -0.00014 0.00072 0.00058 1.90954 A156 1.90522 -0.00004 0.00006 0.00163 0.00169 1.90691 A157 1.98865 0.00026 0.00012 -0.00159 -0.00148 1.98717 A158 1.83314 -0.00030 0.00010 -0.00326 -0.00316 1.82998 A159 1.88685 0.00034 -0.00017 0.00527 0.00509 1.89194 A160 1.89412 0.00044 -0.00001 0.00166 0.00165 1.89578 A161 1.97698 0.00105 0.00009 0.00241 0.00241 1.97939 A162 2.16011 -0.00019 -0.00004 0.00173 0.00159 2.16170 A163 2.14552 -0.00084 -0.00003 -0.00336 -0.00348 2.14204 A164 1.86640 -0.00141 -0.00006 -0.00607 -0.00613 1.86027 D1 0.01906 -0.00044 -0.00032 -0.00780 -0.00812 0.01094 D2 -3.09692 -0.00019 -0.00019 -0.00264 -0.00282 -3.09974 D3 3.09188 -0.00029 -0.00026 -0.00606 -0.00632 3.08556 D4 -0.02409 -0.00004 -0.00013 -0.00090 -0.00102 -0.02512 D5 -0.33207 0.00035 -0.00022 0.01368 0.01346 -0.31860 D6 2.87546 0.00015 -0.00026 0.01184 0.01159 2.88704 D7 2.58386 0.00129 0.00120 0.00263 0.00383 2.58769 D8 -0.54393 -0.00011 0.00111 -0.00493 -0.00381 -0.54774 D9 -0.62158 0.00146 0.00124 0.00438 0.00562 -0.61596 D10 2.53382 0.00006 0.00116 -0.00318 -0.00202 2.53180 D11 0.94294 0.00004 -0.00034 0.00002 -0.00033 0.94262 D12 -1.11576 0.00018 -0.00047 0.00251 0.00203 -1.11372 D13 3.10848 -0.00003 -0.00052 0.00010 -0.00042 3.10805 D14 -1.11044 -0.00035 -0.00039 -0.00151 -0.00189 -1.11233 D15 3.11405 -0.00021 -0.00052 0.00098 0.00046 3.11451 D16 1.05510 -0.00042 -0.00057 -0.00143 -0.00199 1.05310 D17 3.13347 -0.00007 -0.00044 -0.00061 -0.00105 3.13242 D18 1.07477 0.00008 -0.00057 0.00188 0.00131 1.07608 D19 -0.98419 -0.00013 -0.00062 -0.00052 -0.00115 -0.98533 D20 0.87756 0.00004 0.00057 -0.00911 -0.00855 0.86901 D21 -1.20908 0.00012 0.00057 -0.00890 -0.00833 -1.21741 D22 2.95938 0.00003 0.00048 -0.01075 -0.01027 2.94911 D23 -2.82503 0.00075 0.00014 0.01958 0.01971 -2.80531 D24 -0.65665 0.00046 0.00004 0.01796 0.01799 -0.63866 D25 1.39868 0.00081 0.00020 0.02057 0.02077 1.41945 D26 0.79985 0.00018 -0.00018 0.00733 0.00715 0.80700 D27 2.88355 0.00015 -0.00023 0.00780 0.00757 2.89112 D28 -1.33611 0.00016 -0.00021 0.00803 0.00782 -1.32829 D29 2.85665 -0.00001 -0.00003 0.00440 0.00437 2.86102 D30 -1.34284 -0.00004 -0.00008 0.00487 0.00479 -1.33805 D31 0.72069 -0.00003 -0.00006 0.00509 0.00503 0.72572 D32 -1.36991 0.00009 -0.00004 0.00716 0.00712 -1.36280 D33 0.71379 0.00006 -0.00010 0.00763 0.00753 0.72132 D34 2.77731 0.00007 -0.00008 0.00786 0.00778 2.78509 D35 -0.85215 -0.00005 0.00040 -0.00787 -0.00747 -0.85962 D36 1.27766 -0.00001 0.00021 -0.00765 -0.00745 1.27021 D37 -2.92904 -0.00006 0.00027 -0.00739 -0.00713 -2.93617 D38 -0.27702 0.00018 0.00048 -0.00248 -0.00200 -0.27902 D39 2.83832 -0.00006 0.00034 -0.00774 -0.00740 2.83093 D40 -2.34054 0.00039 0.00057 -0.00116 -0.00059 -2.34113 D41 0.77481 0.00015 0.00043 -0.00642 -0.00599 0.76882 D42 1.79416 0.00024 0.00053 -0.00313 -0.00260 1.79156 D43 -1.37368 0.00000 0.00039 -0.00839 -0.00800 -1.38168 D44 2.90663 0.00002 0.00106 -0.02305 -0.02199 2.88464 D45 0.79475 0.00000 0.00105 -0.02177 -0.02071 0.77404 D46 -1.34520 -0.00016 0.00103 -0.02421 -0.02318 -1.36838 D47 2.07925 0.00136 -0.00038 0.05314 0.05276 2.13201 D48 -2.11391 0.00167 -0.00061 0.05269 0.05208 -2.06182 D49 -0.01667 0.00062 -0.00080 0.05214 0.05134 0.03467 D50 -0.28152 -0.00011 0.00170 -0.03508 -0.03337 -0.31490 D51 2.84632 0.00130 0.00178 -0.02754 -0.02576 2.82056 D52 -0.63107 0.00026 -0.00313 0.06402 0.06090 -0.57017 D53 1.52273 -0.00016 -0.00302 0.06056 0.05754 1.58027 D54 -2.68531 -0.00014 -0.00305 0.06039 0.05733 -2.62798 D55 -3.09305 -0.00099 -0.00090 0.00007 -0.00082 -3.09387 D56 1.11735 0.00018 -0.00062 0.00576 0.00515 1.12250 D57 -0.99581 0.00019 -0.00050 0.00275 0.00225 -0.99356 D58 1.08792 -0.00086 -0.00072 -0.00107 -0.00179 1.08612 D59 -0.98487 0.00031 -0.00044 0.00462 0.00419 -0.98069 D60 -3.09803 0.00032 -0.00032 0.00161 0.00129 -3.09675 D61 -1.05318 -0.00087 -0.00079 -0.00031 -0.00110 -1.05429 D62 -3.12597 0.00030 -0.00050 0.00537 0.00487 -3.12110 D63 1.04405 0.00031 -0.00039 0.00236 0.00197 1.04602 D64 1.04789 -0.00014 0.00047 -0.00933 -0.00886 1.03903 D65 -1.04577 -0.00016 0.00064 -0.01406 -0.01342 -1.05918 D66 -3.07051 0.00050 0.00084 -0.01430 -0.01347 -3.08398 D67 2.73724 -0.00047 0.00161 -0.05121 -0.04960 2.68764 D68 -0.46707 -0.00051 0.00170 -0.04187 -0.04018 -0.50725 D69 -1.48184 0.00014 0.00173 -0.04871 -0.04698 -1.52882 D70 1.59703 0.00010 0.00182 -0.03937 -0.03756 1.55947 D71 0.57753 -0.00013 0.00154 -0.04944 -0.04789 0.52963 D72 -2.62679 -0.00016 0.00163 -0.04011 -0.03847 -2.66526 D73 2.97575 -0.00015 -0.00036 0.01433 0.01397 2.98972 D74 0.93210 -0.00015 -0.00031 0.01807 0.01776 0.94986 D75 -1.18928 0.00009 -0.00035 0.02259 0.02223 -1.16705 D76 0.94450 0.00019 -0.00036 0.01787 0.01753 0.96202 D77 -1.09915 0.00019 -0.00031 0.02162 0.02132 -1.07783 D78 3.06265 0.00044 -0.00035 0.02614 0.02579 3.08844 D79 -1.21800 0.00027 -0.00028 0.01959 0.01933 -1.19868 D80 3.02153 0.00027 -0.00023 0.02333 0.02312 3.04465 D81 0.90015 0.00052 -0.00027 0.02786 0.02759 0.92774 D82 -1.02700 -0.00050 0.00004 -0.00423 -0.00416 -1.03116 D83 -3.11739 -0.00006 0.00003 -0.00321 -0.00315 -3.12055 D84 1.08862 0.00129 0.00013 0.00154 0.00168 1.09030 D85 -2.76953 -0.00025 -0.00142 0.01184 0.01039 -2.75915 D86 -0.67337 0.00049 -0.00129 0.01820 0.01690 -0.65646 D87 1.35062 -0.00051 -0.00136 0.01178 0.01044 1.36106 D88 -0.89383 -0.00021 0.00018 -0.01652 -0.01631 -0.91014 D89 1.17235 0.00009 0.00040 -0.01810 -0.01769 1.15465 D90 -3.07909 0.00044 0.00037 -0.01241 -0.01203 -3.09112 D91 1.12975 -0.00021 0.00010 -0.01799 -0.01787 1.11188 D92 -3.08725 0.00009 0.00032 -0.01957 -0.01926 -3.10651 D93 -1.05551 0.00044 0.00029 -0.01388 -0.01359 -1.06910 D94 -3.04265 -0.00079 0.00005 -0.02422 -0.02414 -3.06679 D95 -0.97647 -0.00049 0.00027 -0.02579 -0.02553 -1.00199 D96 1.05528 -0.00014 0.00024 -0.02011 -0.01986 1.03542 D97 0.60020 0.00018 0.00021 0.00627 0.00648 0.60668 D98 2.73141 0.00040 0.00038 0.00821 0.00859 2.74000 D99 -1.47255 0.00011 0.00026 0.00530 0.00557 -1.46697 D100 -1.15644 -0.00025 0.00001 0.01253 0.01254 -1.14390 D101 0.92098 0.00015 0.00010 0.00744 0.00753 0.92852 D102 3.03123 0.00025 0.00010 0.01092 0.01102 3.04224 D103 3.07093 -0.00031 -0.00014 0.01320 0.01307 3.08400 D104 -1.13483 0.00009 -0.00005 0.00811 0.00806 -1.12677 D105 0.97541 0.00019 -0.00005 0.01159 0.01155 0.98696 D106 1.03965 -0.00005 -0.00011 0.01008 0.00998 1.04963 D107 3.11708 0.00035 -0.00002 0.00499 0.00497 3.12205 D108 -1.05587 0.00045 -0.00002 0.00847 0.00845 -1.04742 D109 1.38138 -0.00014 -0.00098 0.01593 0.01493 1.39632 D110 -0.78830 0.00016 -0.00090 0.02391 0.02302 -0.76527 D111 -2.85007 0.00017 -0.00097 0.02165 0.02068 -2.82939 D112 2.29724 0.00052 0.00053 0.01952 0.02016 2.31740 D113 -1.89901 0.00039 0.00038 0.02815 0.02843 -1.87059 D114 0.21922 0.00024 0.00014 0.02492 0.02505 0.24427 D115 3.10334 -0.00001 0.00006 0.00320 0.00327 3.10661 D116 0.02563 -0.00005 -0.00004 -0.00620 -0.00625 0.01939 D117 -1.07595 0.00000 -0.00001 0.00072 0.00071 -1.07524 D118 1.03168 0.00000 -0.00001 0.00080 0.00079 1.03247 D119 3.11891 0.00002 -0.00001 0.00084 0.00084 3.11975 D120 -2.67573 0.00025 -0.00134 0.05963 0.05824 -2.61749 D121 1.51578 0.00021 -0.00114 0.05052 0.04934 1.56512 D122 -0.58315 0.00024 -0.00098 0.05125 0.05025 -0.53290 D123 1.52141 0.00045 -0.00099 0.05186 0.05088 1.57229 D124 -0.57027 0.00041 -0.00079 0.04275 0.04197 -0.52829 D125 -2.66919 0.00045 -0.00063 0.04348 0.04289 -2.62631 D126 -0.61294 0.00035 -0.00131 0.05963 0.05832 -0.55463 D127 -2.70462 0.00031 -0.00110 0.05052 0.04941 -2.65521 D128 1.47964 0.00034 -0.00094 0.05124 0.05033 1.52996 D129 1.27482 -0.00024 0.00051 -0.02115 -0.02070 1.25412 D130 -0.80271 -0.00017 0.00073 -0.02589 -0.02518 -0.82789 D131 -2.87924 -0.00065 0.00137 -0.04070 -0.03938 -2.91862 D132 2.21825 0.00024 0.00546 -0.08213 -0.07670 2.14156 D133 -0.92887 0.00010 0.00415 -0.07813 -0.07401 -1.00288 D134 -1.99336 0.00005 0.00567 -0.08753 -0.08189 -2.07525 D135 1.14271 -0.00008 0.00436 -0.08354 -0.07921 1.06350 D136 0.10006 0.00012 0.00510 -0.07536 -0.07019 0.02987 D137 -3.04706 -0.00002 0.00379 -0.07136 -0.06751 -3.11457 D138 1.58232 0.00017 -0.00005 0.01503 0.01500 1.59732 D139 -0.46860 0.00018 -0.00007 0.01376 0.01368 -0.45492 D140 -2.60871 0.00031 -0.00001 0.01261 0.01259 -2.59612 D141 -0.44439 0.00004 -0.00005 0.01204 0.01200 -0.43239 D142 -2.49531 0.00005 -0.00007 0.01077 0.01068 -2.48463 D143 1.64777 0.00019 -0.00001 0.00961 0.00959 1.65737 D144 -2.56735 -0.00047 -0.00015 0.01612 0.01600 -2.55134 D145 1.66492 -0.00046 -0.00017 0.01485 0.01469 1.67960 D146 -0.47519 -0.00032 -0.00010 0.01370 0.01360 -0.46159 D147 -0.70562 0.00027 0.00005 -0.01067 -0.01055 -0.71616 D148 -2.80150 0.00017 0.00006 -0.01191 -0.01180 -2.81331 D149 1.40977 -0.00125 0.00006 -0.01676 -0.01667 1.39311 D150 -2.38434 0.00062 0.00017 0.00204 0.00217 -2.38217 D151 -0.25024 -0.00016 0.00012 0.00080 0.00091 -0.24932 D152 1.74870 0.00138 0.00020 0.00503 0.00527 1.75397 D153 1.06645 -0.00002 -0.00027 0.00978 0.00942 1.07587 D154 -3.12033 0.00012 -0.00021 0.00822 0.00793 -3.11240 D155 -1.08758 -0.00003 -0.00037 0.01046 0.01004 -1.07754 D156 3.10414 0.00002 -0.00020 0.01005 0.00981 3.11394 D157 -1.08264 0.00016 -0.00015 0.00848 0.00832 -1.07432 D158 0.95011 0.00001 -0.00031 0.01072 0.01042 0.96053 D159 -1.07283 0.00008 -0.00034 0.01295 0.01257 -1.06027 D160 1.02357 0.00021 -0.00029 0.01138 0.01108 1.03465 D161 3.05632 0.00006 -0.00045 0.01362 0.01318 3.06951 D162 1.16402 -0.00059 0.00039 -0.01662 -0.01621 1.14781 D163 -3.01972 -0.00004 0.00049 -0.01948 -0.01900 -3.03873 D164 -0.94014 -0.00024 0.00038 -0.01670 -0.01632 -0.95646 D165 -2.60415 -0.00086 0.00051 -0.04447 -0.04397 -2.64812 D166 -0.54028 0.00038 0.00074 -0.03611 -0.03540 -0.57568 D167 1.55286 -0.00007 0.00066 -0.03763 -0.03700 1.51586 D168 1.57337 -0.00063 0.00054 -0.04073 -0.04017 1.53319 D169 -2.64594 0.00061 0.00077 -0.03237 -0.03160 -2.67755 D170 -0.55280 0.00016 0.00070 -0.03389 -0.03321 -0.58601 D171 -0.48489 -0.00064 0.00068 -0.04460 -0.04393 -0.52882 D172 1.57898 0.00060 0.00091 -0.03624 -0.03536 1.54362 D173 -2.61106 0.00016 0.00083 -0.03776 -0.03696 -2.64803 D174 1.65016 0.00015 -0.00071 0.00665 0.00587 1.65603 D175 -0.48390 -0.00036 -0.00095 0.00982 0.00895 -0.47496 D176 -2.56544 -0.00038 -0.00089 0.00623 0.00533 -2.56010 D177 2.69394 -0.00100 -0.00123 0.00970 0.00848 2.70242 D178 -1.48227 -0.00128 -0.00114 0.00541 0.00427 -1.47801 D179 0.61745 0.00000 -0.00101 0.00980 0.00879 0.62624 D180 -3.02370 -0.00009 -0.00182 0.02410 0.02229 -3.00141 D181 0.12360 0.00006 -0.00048 0.02005 0.01955 0.14316 D182 -1.04007 0.00005 -0.00084 0.03433 0.03349 -1.00658 D183 1.07210 0.00060 -0.00089 0.03972 0.03882 1.11092 D184 -3.13342 0.00037 -0.00082 0.03663 0.03581 -3.09761 D185 -2.60588 0.00099 -0.00003 -0.00106 -0.00109 -2.60697 D186 1.56091 -0.00057 -0.00019 -0.00067 -0.00086 1.56005 D187 -0.53144 -0.00026 -0.00019 -0.00099 -0.00118 -0.53263 D188 1.64434 0.00137 -0.00002 0.00574 0.00572 1.65006 D189 -0.47205 -0.00020 -0.00018 0.00613 0.00595 -0.46610 D190 -2.56440 0.00011 -0.00018 0.00581 0.00562 -2.55878 D191 -0.53778 0.00056 -0.00004 -0.00482 -0.00485 -0.54264 D192 -2.65417 -0.00100 -0.00020 -0.00443 -0.00463 -2.65880 D193 1.53666 -0.00069 -0.00020 -0.00475 -0.00495 1.53171 D194 -0.63015 0.00016 0.00040 -0.01114 -0.01075 -0.64089 D195 -2.69600 0.00024 0.00043 -0.00592 -0.00549 -2.70149 D196 1.58266 -0.00008 0.00037 -0.00308 -0.00271 1.57995 D197 2.45047 -0.00012 -0.00049 -0.02185 -0.02234 2.42813 D198 -0.72678 0.00058 0.00029 0.00220 0.00250 -0.72428 D199 -1.74985 -0.00054 -0.00056 -0.02482 -0.02539 -1.77524 D200 1.35609 0.00016 0.00021 -0.00078 -0.00056 1.35554 D201 0.23494 -0.00054 -0.00055 -0.02827 -0.02883 0.20610 D202 -2.94231 0.00016 0.00023 -0.00422 -0.00399 -2.94630 D203 1.56750 -0.00017 0.00047 -0.00340 -0.00293 1.56457 D204 -0.52620 -0.00020 0.00050 -0.00551 -0.00500 -0.53121 D205 -2.63121 0.00013 0.00047 -0.00216 -0.00169 -2.63290 D206 -0.53225 -0.00019 0.00022 0.00110 0.00133 -0.53092 D207 -2.62596 -0.00021 0.00026 -0.00100 -0.00073 -2.62669 D208 1.55222 0.00012 0.00022 0.00234 0.00257 1.55480 D209 -2.61198 0.00004 0.00032 0.00381 0.00412 -2.60785 D210 1.57750 0.00002 0.00035 0.00171 0.00206 1.57956 D211 -0.52751 0.00035 0.00031 0.00505 0.00536 -0.52214 D212 1.17584 0.00017 -0.00045 0.00797 0.00752 1.18335 D213 -0.94657 -0.00003 -0.00062 0.00931 0.00868 -0.93788 D214 -2.97994 -0.00036 -0.00044 0.00284 0.00240 -2.97754 D215 0.77969 -0.00048 0.00221 -0.05707 -0.05486 0.72483 D216 2.91723 -0.00021 0.00213 -0.05174 -0.04962 2.86761 D217 -1.31849 -0.00003 0.00210 -0.05066 -0.04855 -1.36704 D218 -0.51023 0.00021 -0.00005 -0.00532 -0.00536 -0.51559 D219 1.53265 -0.00008 -0.00003 -0.00693 -0.00696 1.52570 D220 -2.72108 -0.00084 -0.00007 -0.01128 -0.01135 -2.73243 D221 1.58164 0.00032 -0.00011 -0.00405 -0.00417 1.57747 D222 -2.65866 0.00003 -0.00009 -0.00567 -0.00576 -2.66443 D223 -0.62921 -0.00073 -0.00013 -0.01002 -0.01016 -0.63937 D224 -2.61563 0.00060 -0.00018 -0.00018 -0.00036 -2.61599 D225 -0.57274 0.00032 -0.00017 -0.00180 -0.00196 -0.57470 D226 1.45670 -0.00044 -0.00021 -0.00615 -0.00635 1.45035 D227 1.62992 0.00047 -0.00378 0.10569 0.10192 1.73184 D228 -2.52341 0.00062 -0.00371 0.10426 0.10054 -2.42286 D229 -0.45576 0.00082 -0.00379 0.10920 0.10541 -0.35035 D230 -1.05146 0.00078 -0.00009 0.00612 0.00603 -1.04543 D231 1.03709 -0.00014 -0.00003 0.00232 0.00229 1.03938 D232 3.13171 -0.00035 -0.00015 0.00210 0.00194 3.13366 D233 -3.08430 0.00081 -0.00008 0.00774 0.00767 -3.07664 D234 -0.99576 -0.00011 -0.00002 0.00395 0.00393 -0.99183 D235 1.09887 -0.00033 -0.00014 0.00373 0.00358 1.10245 D236 1.16507 0.00080 -0.00006 0.00839 0.00834 1.17341 D237 -3.02957 -0.00012 0.00000 0.00460 0.00460 -3.02497 D238 -0.93494 -0.00033 -0.00012 0.00437 0.00426 -0.93069 D239 1.06559 -0.00024 -0.00020 -0.01082 -0.01103 1.05456 D240 -1.13041 -0.00064 -0.00022 -0.01434 -0.01456 -1.14498 D241 3.10212 -0.00068 -0.00023 -0.01438 -0.01461 3.08750 D242 -0.01908 0.00008 0.00040 -0.00044 -0.00007 -0.01915 D243 -3.12536 -0.00062 -0.00037 -0.02437 -0.02471 3.13312 Item Value Threshold Converged? Maximum Force 0.002710 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.629190 0.001800 NO RMS Displacement 0.127024 0.001200 NO Predicted change in Energy=-7.390314D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 15:02:02 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 -7.337371 0.894602 0.733880 2 6 0 -5.535420 -0.131215 -0.483326 3 6 0 -6.433772 -0.092460 -1.719671 4 6 0 -7.863987 -0.466183 -1.289104 5 6 0 -8.248114 0.285528 -0.042793 6 1 0 -6.075621 -0.839745 -2.432121 7 1 0 -8.540006 -0.187185 -2.110418 8 1 0 -9.292193 0.374362 0.239697 9 1 0 -5.618276 -1.101021 0.019373 10 8 0 -5.992617 0.899708 0.461943 11 8 0 -4.237195 0.185827 -0.819551 12 8 0 -6.390624 1.158478 -2.375386 13 1 0 -6.523689 1.850942 -1.707494 14 8 0 -7.870173 -1.886916 -1.097986 15 1 0 -8.673690 -2.122735 -0.608223 16 6 0 -7.768471 1.699518 1.936535 17 8 0 -6.975998 1.766891 3.022081 18 8 0 -8.830627 2.281431 1.930909 19 6 0 -5.908278 0.834209 3.286421 20 1 0 -6.148071 -0.164531 2.909856 21 1 0 -4.972348 1.190537 2.852912 22 1 0 -5.831590 0.796818 4.375171 23 6 0 -2.196301 -1.098240 -0.651745 24 6 0 -0.866296 0.744330 -1.313295 25 6 0 -1.773545 1.759262 -0.586665 26 6 0 -2.488793 1.075719 0.589245 27 6 0 -3.191024 -0.201672 0.093088 28 1 0 -1.422933 -1.435459 0.056211 29 1 0 -2.536474 2.073148 -1.315033 30 1 0 -1.730375 0.796897 1.328961 31 1 0 -3.616915 -0.747139 0.941027 32 1 0 -0.472535 1.177254 -2.241126 33 8 0 -1.576011 -0.399798 -1.730301 34 8 0 0.201967 0.416865 -0.448098 35 8 0 -1.048676 2.877330 -0.106622 36 1 0 -0.333184 3.082079 -0.734186 37 8 0 -3.387985 1.936527 1.259541 38 1 0 -4.208026 1.970697 0.735530 39 6 0 -2.868479 -2.359272 -1.181005 40 8 0 -2.244480 -2.864990 -2.250011 41 8 0 -3.830563 -2.868021 -0.641290 42 6 0 -2.806441 -4.085094 -2.770813 43 1 0 -2.757649 -4.877856 -2.019922 44 1 0 -3.848331 -3.930068 -3.061516 45 1 0 -2.196305 -4.335704 -3.638396 46 6 0 2.593997 0.653724 -0.461028 47 6 0 3.728125 -1.262494 0.357600 48 6 0 2.993508 -2.033494 -0.775638 49 6 0 1.514540 -1.624464 -0.773679 50 6 0 1.381864 -0.102031 -1.058346 51 1 0 3.387505 0.698303 -1.216185 52 1 0 3.063710 -3.104777 -0.544755 53 1 0 0.976807 -2.180541 -1.546441 54 1 0 1.351942 0.068808 -2.138125 55 1 0 3.726596 -1.839310 1.285405 56 8 0 3.067203 -0.040668 0.698520 57 8 0 5.039036 -0.987816 -0.062960 58 8 0 3.525767 -1.750650 -2.053251 59 1 0 4.434657 -2.103434 -2.063831 60 8 0 0.935185 -1.991591 0.477896 61 1 0 0.976587 -1.212767 1.055879 62 6 0 2.181997 2.075572 -0.113772 63 8 0 2.375032 2.392855 1.164912 64 8 0 1.724523 2.823409 -0.959612 65 6 0 1.834927 3.666819 1.587385 66 1 0 2.250451 4.477597 0.984627 67 1 0 0.746943 3.645200 1.490857 68 1 0 2.128130 3.767434 2.631867 69 6 0 7.394809 -1.457871 0.087781 70 6 0 7.384264 0.917699 -0.353204 71 6 0 6.618467 1.284358 0.944304 72 6 0 6.277474 0.036968 1.783357 73 6 0 6.095977 -1.194095 0.877609 74 1 0 8.032705 -2.122692 0.681990 75 1 0 5.685040 1.789973 0.667200 76 1 0 7.139127 -0.151893 2.433981 77 1 0 5.862806 -2.067379 1.497121 78 1 0 6.692947 0.725549 -1.181211 79 8 0 8.176073 -0.277602 -0.116450 80 8 0 8.245134 1.918342 -0.740373 81 1 0 8.659059 2.227747 0.089453 82 8 0 7.431286 2.145449 1.746875 83 1 0 7.141708 3.058969 1.605058 84 8 0 5.178611 0.242041 2.642687 85 1 0 4.395719 0.463715 2.100813 86 6 0 7.144969 -2.165470 -1.265503 87 8 0 7.897357 -1.686665 -2.262482 88 8 0 6.356992 -3.072733 -1.417232 89 1 0 8.437807 -0.958358 -1.881577 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1291990 0.0233629 0.0212616 Leave Link 202 at Sat Mar 29 15:02:02 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 7774.8888877349 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 Sat Mar 29 15:02:02 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= 9.90D-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= 702 703 703 703 710 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 15:02:05 2014, MaxMem= 1048576000 cpu: 20.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 15:02:05 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= 0.012956 0.008790 -0.018076 Rot= 0.999998 0.001899 0.000056 0.000509 Ang= 0.23 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= -2856.87372745936 Leave Link 401 at Sat Mar 29 15:02:11 2014, MaxMem= 1048576000 cpu: 45.0 (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= 660000000 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= -2856.91840549088 DIIS: error= 3.47D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.91840549088 IErMin= 1 ErrMin= 3.47D-03 ErrMax= 3.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-02 BMatP= 2.78D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.47D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.396 Goal= None Shift= 0.000 GapD= 1.396 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.34D-04 MaxDP=2.15D-02 OVMax= 2.92D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.34D-04 CP: 9.99D-01 E= -2856.97113441789 Delta-E= -0.052728927012 Rises=F Damp=F DIIS: error= 4.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97113441789 IErMin= 2 ErrMin= 4.12D-04 ErrMax= 4.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-04 BMatP= 2.78D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.12D-03 Coeff-Com: -0.585D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.583D-01 0.106D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.32D-05 MaxDP=4.36D-03 DE=-5.27D-02 OVMax= 7.70D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.63D-05 CP: 9.99D-01 1.09D+00 E= -2856.97130858724 Delta-E= -0.000174169349 Rises=F Damp=F DIIS: error= 6.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97130858724 IErMin= 2 ErrMin= 4.12D-04 ErrMax= 6.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-04 BMatP= 5.37D-04 IDIUse=3 WtCom= 2.85D-01 WtEn= 7.15D-01 Coeff-Com: -0.476D-01 0.624D+00 0.424D+00 Coeff-En: 0.000D+00 0.400D+00 0.600D+00 Coeff: -0.135D-01 0.463D+00 0.550D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.48D-05 MaxDP=4.79D-03 DE=-1.74D-04 OVMax= 7.45D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.41D-05 CP: 9.99D-01 1.10D+00 3.34D-01 E= -2856.97172361425 Delta-E= -0.000415027012 Rises=F Damp=F DIIS: error= 3.44D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97172361425 IErMin= 4 ErrMin= 3.44D-04 ErrMax= 3.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-04 BMatP= 5.37D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.44D-03 Coeff-Com: -0.163D-01 0.177D+00 0.368D+00 0.471D+00 Coeff-En: 0.000D+00 0.000D+00 0.290D+00 0.710D+00 Coeff: -0.162D-01 0.177D+00 0.368D+00 0.472D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=2.47D-03 DE=-4.15D-04 OVMax= 4.05D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 7.30D-06 CP: 9.99D-01 1.10D+00 5.62D-01 5.90D-01 E= -2856.97192965236 Delta-E= -0.000206038112 Rises=F Damp=F DIIS: error= 6.82D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97192965236 IErMin= 5 ErrMin= 6.82D-05 ErrMax= 6.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-05 BMatP= 2.79D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-02 0.453D-01 0.197D+00 0.316D+00 0.447D+00 Coeff: -0.526D-02 0.453D-01 0.197D+00 0.316D+00 0.447D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.17D-06 MaxDP=4.83D-04 DE=-2.06D-04 OVMax= 8.03D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97184948795 Delta-E= 0.000080164411 Rises=F Damp=F DIIS: error= 5.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97184948795 IErMin= 1 ErrMin= 5.45D-05 ErrMax= 5.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-06 BMatP= 7.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.17D-06 MaxDP=4.83D-04 DE= 8.02D-05 OVMax= 3.56D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -2856.97185515481 Delta-E= -0.000005666858 Rises=F Damp=F DIIS: error= 2.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97185515481 IErMin= 2 ErrMin= 2.92D-05 ErrMax= 2.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-06 BMatP= 7.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D+00 0.733D+00 Coeff: 0.267D+00 0.733D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=4.15D-04 DE=-5.67D-06 OVMax= 5.30D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.41D-06 CP: 1.00D+00 9.96D-01 E= -2856.97185382281 Delta-E= 0.000001332006 Rises=F Damp=F DIIS: error= 4.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97185515481 IErMin= 2 ErrMin= 2.92D-05 ErrMax= 4.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-06 BMatP= 2.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02 0.572D+00 0.427D+00 Coeff: 0.114D-02 0.572D+00 0.427D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=2.76D-04 DE= 1.33D-06 OVMax= 3.42D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.85D-07 CP: 1.00D+00 1.01D+00 4.39D-01 E= -2856.97185686446 Delta-E= -0.000003041654 Rises=F Damp=F DIIS: error= 4.73D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97185686446 IErMin= 4 ErrMin= 4.73D-06 ErrMax= 4.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-08 BMatP= 2.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-02 0.333D+00 0.260D+00 0.412D+00 Coeff: -0.525D-02 0.333D+00 0.260D+00 0.412D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.92D-07 MaxDP=2.83D-05 DE=-3.04D-06 OVMax= 3.26D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.69D-07 CP: 1.00D+00 1.01D+00 4.44D-01 5.12D-01 E= -2856.97185691496 Delta-E= -0.000000050504 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97185691496 IErMin= 5 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-09 BMatP= 6.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-02 0.124D+00 0.979D-01 0.207D+00 0.573D+00 Coeff: -0.257D-02 0.124D+00 0.979D-01 0.207D+00 0.573D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=6.25D-08 MaxDP=6.53D-06 DE=-5.05D-08 OVMax= 8.32D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.07D-08 CP: 1.00D+00 1.01D+00 4.43D-01 5.36D-01 7.97D-01 E= -2856.97185691650 Delta-E= -0.000000001535 Rises=F Damp=F DIIS: error= 3.51D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97185691650 IErMin= 6 ErrMin= 3.51D-07 ErrMax= 3.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 1.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.789D-03 0.303D-01 0.240D-01 0.651D-01 0.292D+00 0.589D+00 Coeff: -0.789D-03 0.303D-01 0.240D-01 0.651D-01 0.292D+00 0.589D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=2.60D-06 DE=-1.54D-09 OVMax= 4.24D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 1.00D+00 1.01D+00 4.43D-01 5.42D-01 8.36D-01 CP: 8.26D-01 E= -2856.97185691645 Delta-E= 0.000000000047 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.97185691650 IErMin= 7 ErrMin= 2.44D-07 ErrMax= 2.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-11 BMatP= 2.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.728D-04-0.182D-02-0.129D-02 0.627D-02 0.908D-01 0.391D+00 Coeff-Com: 0.515D+00 Coeff: -0.728D-04-0.182D-02-0.129D-02 0.627D-02 0.908D-01 0.391D+00 Coeff: 0.515D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=1.64D-06 DE= 4.73D-11 OVMax= 2.52D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.02D-09 CP: 1.00D+00 1.01D+00 4.43D-01 5.47D-01 8.50D-01 CP: 8.76D-01 6.46D-01 E= -2856.97185691643 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 7.70D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -2856.97185691650 IErMin= 8 ErrMin= 7.70D-08 ErrMax= 7.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-12 BMatP= 6.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.817D-04-0.624D-02-0.483D-02-0.687D-02 0.106D-01 0.154D+00 Coeff-Com: 0.320D+00 0.534D+00 Coeff: 0.817D-04-0.624D-02-0.483D-02-0.687D-02 0.106D-01 0.154D+00 Coeff: 0.320D+00 0.534D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.58D-09 MaxDP=3.84D-07 DE= 2.55D-11 OVMax= 6.20D-07 SCF Done: E(RB3LYP) = -2856.97185692 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0086 KE= 2.832518279312D+03 PE=-2.224217461619D+04 EE= 8.777795592227D+03 Leave Link 502 at Sat Mar 29 15:05:35 2014, MaxMem= 1048576000 cpu: 1627.3 (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 Sat Mar 29 15:05:36 2014, MaxMem= 1048576000 cpu: 4.5 (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 Sat Mar 29 15:05:36 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 Sat Mar 29 15:06:32 2014, MaxMem= 1048576000 cpu: 448.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.83597090D+00-6.95849099D-01 4.70351115D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000241731 0.000893271 -0.000078399 2 6 -0.000837810 0.001030049 0.000366397 3 6 -0.000180378 -0.000115619 0.000137301 4 6 0.000164937 0.000105145 -0.000003883 5 6 -0.000191284 0.000045676 0.000001664 6 1 0.000062892 0.000168475 0.000031065 7 1 0.000119780 0.000061431 -0.000036072 8 1 0.000157043 -0.000134316 0.000073669 9 1 0.000001218 0.000084072 0.000105097 10 8 -0.000072114 -0.001664472 -0.000248231 11 8 0.000257302 -0.000527800 -0.000147019 12 8 -0.000112468 -0.000040756 -0.000110444 13 1 -0.000023849 -0.000067260 -0.000056988 14 8 -0.000087103 -0.000134485 -0.000021559 15 1 -0.000022437 0.000016570 -0.000028932 16 6 -0.001337768 -0.001083417 0.001121388 17 8 0.000161265 -0.000148553 -0.000847437 18 8 0.000682221 0.000362154 -0.000190380 19 6 -0.000088759 0.000721950 0.000168857 20 1 -0.000098456 -0.000056121 -0.000104033 21 1 -0.000027249 -0.000521847 -0.000021911 22 1 -0.000053024 0.000069071 -0.000125036 23 6 0.000346839 -0.000319126 0.000195376 24 6 -0.000071686 -0.000130527 0.000072471 25 6 -0.000096148 0.000363005 -0.000609681 26 6 0.000218478 0.000599506 0.000607237 27 6 0.000444907 0.000210234 0.000127103 28 1 -0.000234365 0.000158327 0.000004328 29 1 0.000261669 -0.000347867 -0.000187107 30 1 -0.000044993 0.000121536 -0.000049060 31 1 0.000007276 -0.000089173 -0.000166967 32 1 0.000299545 0.000228491 0.000133152 33 8 -0.000366581 -0.000026769 -0.000016516 34 8 -0.000318911 -0.000179869 0.000183328 35 8 -0.001026882 -0.001098840 0.000230622 36 1 0.000482621 0.000075822 0.001187735 37 8 0.000794187 -0.000224116 -0.000102211 38 1 -0.000005358 0.000578757 -0.000171409 39 6 -0.000543104 0.000205377 -0.000501644 40 8 -0.000187887 -0.000149145 0.000356440 41 8 0.000168041 -0.000113274 0.000000898 42 6 0.000085042 -0.000013529 -0.000046367 43 1 -0.000018961 0.000025136 -0.000039958 44 1 0.000060953 -0.000011267 0.000028622 45 1 -0.000053705 -0.000025673 0.000058631 46 6 0.000111747 -0.000780306 0.000050570 47 6 -0.000542894 0.000590216 0.000196812 48 6 0.000479962 0.000436119 0.000243898 49 6 -0.000377221 -0.000133292 0.000491603 50 6 -0.000875839 0.000166077 -0.000785619 51 1 -0.000097622 0.000343074 0.000498387 52 1 -0.000205661 -0.000075538 -0.000190107 53 1 0.000137912 -0.000093470 0.000221019 54 1 0.000458376 -0.000205603 0.000014608 55 1 0.000344046 0.000216337 -0.000054071 56 8 0.000330770 -0.000428541 0.000413073 57 8 0.000500707 -0.000898433 -0.000494333 58 8 -0.000196682 -0.000470937 -0.000230310 59 1 -0.000062209 0.000372230 -0.000071692 60 8 -0.000814070 0.000381883 -0.000891388 61 1 0.000596166 -0.000332299 0.000343836 62 6 0.000333094 0.002947603 -0.001661630 63 8 -0.000761890 -0.001208884 -0.000483065 64 8 0.001119720 -0.000757985 0.000569044 65 6 -0.000383275 0.000783866 0.000693522 66 1 -0.000013882 -0.000165740 -0.000037900 67 1 0.000173375 -0.000045154 -0.000702168 68 1 0.000430162 0.000084496 -0.000031029 69 6 0.000839102 -0.000589678 0.000419244 70 6 0.000537753 0.000589991 0.000250635 71 6 -0.001275551 -0.000564779 0.000811290 72 6 0.000553346 -0.000195847 -0.000272302 73 6 -0.000238189 0.000135675 0.000385359 74 1 -0.000281686 0.000018935 0.000183010 75 1 0.000547951 -0.000078352 -0.000307107 76 1 -0.000062003 0.000223894 -0.000039427 77 1 0.000040466 -0.000081452 -0.000360302 78 1 -0.000073327 0.000073203 0.000153851 79 8 -0.000145453 -0.000218246 -0.000980076 80 8 -0.000076190 -0.000444963 -0.000333206 81 1 -0.000059583 0.000283716 0.000294917 82 8 0.001106246 0.000736452 -0.001065379 83 1 -0.000571873 -0.000264184 0.000790715 84 8 -0.000456864 -0.000132242 0.000401974 85 1 0.000286596 0.000116210 -0.000065721 86 6 -0.001520175 0.000945519 -0.000557619 87 8 0.000234435 0.000268844 -0.000041674 88 8 0.000448276 -0.000029395 0.000789349 89 1 0.000565262 -0.000419254 0.000159266 ------------------------------------------------------------------- Cartesian Forces: Max 0.002947603 RMS 0.000493709 Leave Link 716 at Sat Mar 29 15:06:32 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 0.002636248 RMS 0.000508138 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 = .50814D-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 DE= -3.33D-04 DEPred=-7.39D-04 R= 4.51D-01 Trust test= 4.51D-01 RLast= 4.19D-01 DXMaxT set to 3.00D-01 ITU= 0 0 -1 1 0 -1 0 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00246 0.00325 0.00488 0.00498 0.00505 Eigenvalues --- 0.00539 0.00547 0.00578 0.00615 0.00753 Eigenvalues --- 0.00955 0.00977 0.01031 0.01060 0.01072 Eigenvalues --- 0.01168 0.01268 0.01279 0.01317 0.01345 Eigenvalues --- 0.01375 0.01383 0.01407 0.01440 0.01456 Eigenvalues --- 0.01485 0.01515 0.01526 0.01533 0.01551 Eigenvalues --- 0.01569 0.01582 0.01618 0.01692 0.01806 Eigenvalues --- 0.01950 0.02163 0.02210 0.02247 0.02283 Eigenvalues --- 0.02509 0.02548 0.02754 0.02973 0.03101 Eigenvalues --- 0.03233 0.03339 0.03666 0.03885 0.04260 Eigenvalues --- 0.04365 0.04388 0.04446 0.04508 0.04562 Eigenvalues --- 0.04675 0.04745 0.04850 0.04897 0.04922 Eigenvalues --- 0.04931 0.04965 0.05046 0.05100 0.05227 Eigenvalues --- 0.05242 0.05373 0.05519 0.05571 0.05651 Eigenvalues --- 0.05752 0.05860 0.05949 0.05963 0.06326 Eigenvalues --- 0.06340 0.06386 0.06555 0.06616 0.06713 Eigenvalues --- 0.06814 0.06882 0.06960 0.06978 0.07065 Eigenvalues --- 0.07171 0.07264 0.07434 0.07459 0.07608 Eigenvalues --- 0.07888 0.08230 0.08575 0.08930 0.09358 Eigenvalues --- 0.09480 0.09602 0.09671 0.10120 0.10233 Eigenvalues --- 0.10319 0.10652 0.10692 0.10776 0.10813 Eigenvalues --- 0.11289 0.11421 0.11856 0.12102 0.12810 Eigenvalues --- 0.13209 0.14632 0.14731 0.15525 0.15687 Eigenvalues --- 0.15765 0.15913 0.15973 0.15980 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16012 Eigenvalues --- 0.16021 0.16048 0.16241 0.16438 0.16541 Eigenvalues --- 0.16790 0.17052 0.17183 0.17472 0.18177 Eigenvalues --- 0.18769 0.19194 0.19286 0.19395 0.19550 Eigenvalues --- 0.19636 0.20027 0.20240 0.20708 0.21153 Eigenvalues --- 0.21839 0.22171 0.23383 0.23843 0.24076 Eigenvalues --- 0.24465 0.24796 0.24965 0.24987 0.24996 Eigenvalues --- 0.24999 0.25025 0.25226 0.25266 0.25441 Eigenvalues --- 0.25605 0.26141 0.26507 0.26680 0.26846 Eigenvalues --- 0.27434 0.27472 0.27616 0.27770 0.27870 Eigenvalues --- 0.27884 0.28024 0.28378 0.29576 0.30174 Eigenvalues --- 0.30429 0.30498 0.30578 0.30620 0.30699 Eigenvalues --- 0.30738 0.30756 0.30799 0.30872 0.30915 Eigenvalues --- 0.30974 0.31018 0.31061 0.31080 0.31139 Eigenvalues --- 0.31156 0.31171 0.31215 0.31423 0.31519 Eigenvalues --- 0.31638 0.31694 0.31763 0.31792 0.31851 Eigenvalues --- 0.31929 0.31945 0.31949 0.32024 0.32397 Eigenvalues --- 0.32981 0.33525 0.34204 0.36280 0.37297 Eigenvalues --- 0.38236 0.38560 0.39661 0.40505 0.40579 Eigenvalues --- 0.40796 0.40818 0.41062 0.41507 0.41938 Eigenvalues --- 0.42027 0.42178 0.42343 0.42798 0.42957 Eigenvalues --- 0.43344 0.43516 0.43734 0.44046 0.44067 Eigenvalues --- 0.44371 0.44606 0.45064 0.46088 0.46907 Eigenvalues --- 0.51733 0.52223 0.52636 0.52859 0.53182 Eigenvalues --- 0.53249 0.53365 0.53599 0.53740 0.53799 Eigenvalues --- 0.53827 0.54024 0.54064 0.54129 0.54387 Eigenvalues --- 0.58898 0.74434 0.89000 0.89630 0.89914 Eigenvalues --- 0.90325 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-3.03641136D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 3.33D-04 SmlDif= 1.00D-05 RMS Error= 0.1404221138D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.65114 0.34886 Iteration 1 RMS(Cart)= 0.09653186 RMS(Int)= 0.00083671 Iteration 2 RMS(Cart)= 0.00260140 RMS(Int)= 0.00002111 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00002110 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002110 ITry= 1 IFail=0 DXMaxC= 4.05D-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 2.53790 -0.00011 -0.00006 0.00056 0.00050 2.53839 R2 2.59267 0.00051 0.00019 -0.00007 0.00013 2.59280 R3 2.85350 -0.00013 -0.00008 0.00026 0.00018 2.85367 R4 2.88893 0.00023 0.00107 -0.00247 -0.00140 2.88752 R5 2.07017 -0.00003 0.00013 -0.00072 -0.00059 2.06958 R6 2.78077 -0.00092 -0.00064 -0.00260 -0.00324 2.77753 R7 2.60409 0.00157 0.00025 0.00325 0.00350 2.60759 R8 2.90955 -0.00016 0.00079 -0.00326 -0.00246 2.90708 R9 2.06516 -0.00011 -0.00007 -0.00015 -0.00022 2.06494 R10 2.67025 -0.00002 0.00037 -0.00049 -0.00012 2.67013 R11 2.84460 -0.00011 0.00025 -0.00062 -0.00037 2.84422 R12 2.07818 -0.00003 -0.00002 -0.00001 -0.00003 2.07815 R13 2.70900 0.00011 -0.00026 0.00069 0.00043 2.70944 R14 2.05085 -0.00014 0.00002 -0.00047 -0.00044 2.05040 R15 2.72379 0.00071 -0.00025 0.00212 0.00187 2.72566 R16 1.83536 -0.00008 -0.00001 -0.00010 -0.00012 1.83525 R17 1.83325 0.00000 -0.00001 0.00002 0.00001 1.83326 R18 2.54304 -0.00081 -0.00064 -0.00009 -0.00073 2.54231 R19 2.28870 -0.00042 0.00025 -0.00113 -0.00089 2.28781 R20 2.72527 -0.00036 -0.00014 -0.00166 -0.00180 2.72347 R21 2.06732 0.00011 0.00057 -0.00075 -0.00018 2.06714 R22 2.06220 -0.00018 -0.00006 -0.00047 -0.00053 2.06167 R23 2.06375 -0.00013 -0.00006 -0.00036 -0.00042 2.06332 R24 2.89571 -0.00028 -0.00153 0.00215 0.00062 2.89634 R25 2.08129 -0.00021 0.00015 -0.00049 -0.00034 2.08095 R26 2.69633 0.00031 0.00063 -0.00054 0.00009 2.69642 R27 2.87967 0.00033 -0.00035 0.00223 0.00189 2.88156 R28 2.91605 0.00033 -0.00111 0.00325 0.00215 2.91820 R29 2.07297 0.00009 0.00001 -0.00005 -0.00004 2.07293 R30 2.66352 0.00047 0.00070 -0.00029 0.00041 2.66393 R31 2.67046 -0.00029 -0.00084 0.00121 0.00038 2.67084 R32 2.90402 0.00001 0.00029 0.00048 0.00077 2.90479 R33 2.07965 -0.00016 0.00032 -0.00105 -0.00073 2.07892 R34 2.67645 -0.00061 -0.00100 0.00106 0.00006 2.67651 R35 2.90983 0.00115 0.00110 -0.00140 -0.00030 2.90952 R36 2.07019 -0.00010 0.00002 -0.00048 -0.00046 2.06973 R37 2.67170 -0.00042 0.00037 -0.00151 -0.00114 2.67056 R38 2.06829 -0.00009 0.00015 -0.00076 -0.00061 2.06769 R39 2.69497 0.00104 -0.00102 0.00273 0.00171 2.69668 R40 1.83963 -0.00039 -0.00056 0.00094 0.00038 1.84001 R41 1.84015 0.00012 -0.00008 0.00012 0.00004 1.84019 R42 2.52680 -0.00027 0.00080 -0.00194 -0.00114 2.52566 R43 2.29563 -0.00009 -0.00015 0.00002 -0.00013 2.29549 R44 2.72258 -0.00001 0.00005 -0.00002 0.00002 2.72260 R45 2.06551 -0.00005 0.00006 -0.00025 -0.00019 2.06532 R46 2.06498 -0.00007 0.00003 -0.00027 -0.00023 2.06474 R47 2.05952 -0.00007 0.00008 -0.00040 -0.00032 2.05920 R48 2.92586 0.00154 -0.00168 0.00505 0.00339 2.92925 R49 2.07173 -0.00040 0.00074 -0.00263 -0.00189 2.06985 R50 2.70611 0.00100 0.00031 0.00133 0.00164 2.70775 R51 2.87337 0.00091 0.00030 0.00183 0.00213 2.87550 R52 2.93871 0.00028 0.00101 -0.00040 0.00059 2.93930 R53 2.06451 -0.00016 -0.00002 -0.00046 -0.00048 2.06403 R54 2.70297 0.00016 -0.00022 0.00000 -0.00022 2.70275 R55 2.65290 0.00069 0.00016 0.00166 0.00182 2.65472 R56 2.89976 0.00010 0.00011 0.00075 0.00085 2.90061 R57 2.07516 0.00002 -0.00014 0.00011 -0.00003 2.07513 R58 2.66953 0.00015 0.00032 0.00006 0.00037 2.66991 R59 2.93756 -0.00037 0.00118 -0.00044 0.00076 2.93832 R60 2.06624 -0.00018 -0.00001 -0.00060 -0.00061 2.06563 R61 2.69700 -0.00040 -0.00004 -0.00126 -0.00131 2.69569 R62 2.06664 -0.00006 0.00003 -0.00036 -0.00033 2.06631 R63 2.70194 0.00066 0.00028 0.00085 0.00113 2.70307 R64 1.84251 -0.00019 -0.00022 -0.00022 -0.00044 1.84207 R65 1.83444 -0.00004 -0.00003 0.00012 0.00009 1.83453 R66 2.51622 -0.00075 0.00167 -0.00276 -0.00109 2.51513 R67 2.30205 -0.00128 -0.00094 0.00080 -0.00013 2.30191 R68 2.73402 0.00048 -0.00077 0.00233 0.00156 2.73558 R69 2.06434 -0.00011 0.00007 -0.00025 -0.00018 2.06415 R70 2.06447 -0.00011 0.00023 -0.00111 -0.00087 2.06360 R71 2.05888 0.00009 0.00001 0.00015 0.00016 2.05904 R72 2.91555 -0.00018 -0.00006 -0.00040 -0.00046 2.91509 R73 2.07180 -0.00008 0.00014 -0.00070 -0.00055 2.07124 R74 2.70245 0.00007 0.00000 0.00075 0.00075 2.70320 R75 2.92419 -0.00061 -0.00081 0.00017 -0.00064 2.92355 R76 2.93024 0.00019 0.00013 0.00035 0.00048 2.93072 R77 2.07047 -0.00008 -0.00003 -0.00025 -0.00028 2.07018 R78 2.74613 0.00024 -0.00078 0.00103 0.00025 2.74638 R79 2.59951 -0.00019 0.00143 -0.00205 -0.00062 2.59889 R80 2.91304 -0.00007 -0.00005 -0.00063 -0.00068 2.91236 R81 2.07330 -0.00043 0.00023 -0.00162 -0.00139 2.07191 R82 2.70322 0.00043 -0.00095 0.00214 0.00119 2.70440 R83 2.90848 0.00018 -0.00068 0.00116 0.00048 2.90896 R84 2.07132 -0.00011 0.00013 -0.00061 -0.00048 2.07084 R85 2.66445 0.00034 -0.00054 0.00190 0.00135 2.66580 R86 2.07077 -0.00015 -0.00001 -0.00055 -0.00056 2.07022 R87 1.84737 0.00032 -0.00032 0.00087 0.00055 1.84792 R88 1.83068 -0.00019 0.00033 -0.00069 -0.00036 1.83032 R89 1.84738 -0.00017 0.00004 -0.00052 -0.00048 1.84691 R90 2.52779 0.00031 0.00032 -0.00030 0.00002 2.52781 R91 2.28888 -0.00037 0.00002 -0.00070 -0.00068 2.28820 R92 1.85887 0.00006 0.00024 -0.00056 -0.00033 1.85854 A1 2.15525 -0.00012 -0.00037 0.00105 0.00067 2.15592 A2 2.10452 -0.00011 -0.00065 0.00048 -0.00016 2.10436 A3 2.02162 0.00023 0.00098 -0.00115 -0.00017 2.02146 A4 1.92741 0.00029 0.00033 -0.00185 -0.00153 1.92588 A5 1.89565 -0.00016 0.00011 -0.00002 0.00010 1.89575 A6 1.92885 -0.00103 0.00047 -0.00468 -0.00421 1.92464 A7 1.87752 -0.00043 -0.00066 0.00042 -0.00024 1.87728 A8 1.96806 0.00005 -0.00026 -0.00144 -0.00172 1.96634 A9 1.86320 0.00133 -0.00003 0.00812 0.00809 1.87130 A10 1.88972 0.00029 -0.00002 0.00092 0.00090 1.89063 A11 1.89369 -0.00008 0.00064 -0.00136 -0.00072 1.89297 A12 1.96036 0.00002 -0.00003 0.00107 0.00104 1.96140 A13 1.89733 -0.00006 0.00041 -0.00026 0.00014 1.89747 A14 1.95306 -0.00016 0.00005 -0.00181 -0.00176 1.95130 A15 1.86798 -0.00002 -0.00101 0.00138 0.00037 1.86835 A16 1.92556 0.00010 0.00037 -0.00129 -0.00093 1.92463 A17 1.87610 -0.00014 0.00049 -0.00333 -0.00284 1.87326 A18 1.85652 0.00008 -0.00005 0.00150 0.00145 1.85797 A19 1.91218 0.00010 -0.00054 0.00141 0.00087 1.91304 A20 1.96431 -0.00013 0.00004 0.00050 0.00054 1.96484 A21 1.92660 -0.00001 -0.00026 0.00099 0.00073 1.92733 A22 2.13204 -0.00015 0.00043 -0.00106 -0.00064 2.13140 A23 2.05415 0.00005 -0.00050 0.00133 0.00083 2.05498 A24 2.09658 0.00011 0.00011 -0.00042 -0.00030 2.09628 A25 2.01446 0.00041 -0.00040 0.00069 0.00028 2.01473 A26 2.05720 0.00224 -0.00055 0.00737 0.00682 2.06402 A27 1.88377 -0.00001 -0.00009 -0.00073 -0.00082 1.88295 A28 1.88787 -0.00004 0.00022 -0.00122 -0.00100 1.88687 A29 2.09559 -0.00075 0.00011 -0.00067 -0.00075 2.09484 A30 2.09763 0.00046 -0.00020 0.00196 0.00157 2.09920 A31 2.08995 0.00030 0.00007 -0.00107 -0.00120 2.08875 A32 2.15492 -0.00033 -0.00019 0.00193 0.00174 2.15666 A33 1.94448 -0.00034 -0.00138 0.00130 -0.00008 1.94441 A34 1.92942 0.00068 0.00260 -0.00373 -0.00113 1.92829 A35 1.83058 -0.00012 -0.00079 0.00086 0.00007 1.83065 A36 1.92768 -0.00028 0.00023 -0.00149 -0.00127 1.92641 A37 1.90424 0.00005 -0.00008 0.00105 0.00098 1.90522 A38 1.92516 0.00002 -0.00067 0.00225 0.00157 1.92673 A39 1.89919 0.00013 -0.00155 0.00251 0.00095 1.90015 A40 1.94252 0.00014 -0.00004 -0.00353 -0.00360 1.93893 A41 1.94621 -0.00067 0.00168 -0.00146 0.00024 1.94646 A42 1.90764 -0.00004 0.00056 0.00087 0.00144 1.90908 A43 1.85419 0.00017 0.00006 0.00039 0.00044 1.85464 A44 1.91166 0.00028 -0.00073 0.00147 0.00075 1.91240 A45 1.92810 0.00074 -0.00049 0.00040 -0.00007 1.92803 A46 1.95754 -0.00074 0.00075 0.00064 0.00134 1.95887 A47 1.88447 0.00010 -0.00297 0.00796 0.00500 1.88948 A48 1.82437 0.00020 0.00088 -0.00174 -0.00086 1.82351 A49 1.91553 -0.00095 0.00020 -0.00627 -0.00607 1.90947 A50 1.95377 0.00064 0.00176 -0.00161 0.00015 1.95392 A51 1.91922 0.00074 0.00157 0.00412 0.00567 1.92488 A52 1.85827 -0.00049 -0.00059 -0.00168 -0.00228 1.85598 A53 1.95834 0.00074 -0.00187 0.00353 0.00169 1.96003 A54 1.88667 0.00000 0.00071 0.00074 0.00146 1.88813 A55 1.90709 -0.00163 -0.00213 -0.00504 -0.00716 1.89993 A56 1.93261 0.00067 0.00249 -0.00158 0.00090 1.93351 A57 1.91208 -0.00019 0.00254 -0.00189 0.00062 1.91270 A58 1.88354 0.00006 -0.00088 -0.00001 -0.00089 1.88266 A59 1.96924 -0.00049 -0.00084 0.00060 -0.00023 1.96901 A60 1.89880 0.00005 -0.00035 -0.00097 -0.00133 1.89748 A61 1.94745 0.00072 0.00013 0.00329 0.00344 1.95089 A62 1.84953 -0.00015 -0.00077 -0.00115 -0.00192 1.84762 A63 1.89726 -0.00075 0.00116 -0.00228 -0.00111 1.89615 A64 1.88810 0.00095 0.00171 0.00060 0.00232 1.89042 A65 1.91994 -0.00022 -0.00129 0.00426 0.00296 1.92290 A66 1.92406 -0.00026 -0.00119 -0.00384 -0.00506 1.91899 A67 1.91514 0.00000 -0.00035 -0.00057 -0.00090 1.91424 A68 1.91906 0.00027 -0.00002 0.00181 0.00179 1.92085 A69 1.97426 0.00031 0.00010 0.00310 0.00317 1.97743 A70 2.03505 0.00037 0.00021 -0.00556 -0.00535 2.02970 A71 1.90043 0.00163 -0.00279 0.01027 0.00748 1.90790 A72 1.87742 0.00046 -0.00070 0.00171 0.00101 1.87843 A73 1.96579 0.00022 -0.00129 0.00209 0.00080 1.96659 A74 2.14313 -0.00003 0.00096 0.00029 0.00125 2.14438 A75 2.17292 -0.00021 0.00016 -0.00238 -0.00222 2.17071 A76 2.01227 0.00005 0.00014 0.00003 0.00016 2.01243 A77 1.92675 0.00001 0.00004 -0.00018 -0.00014 1.92661 A78 1.92615 -0.00002 -0.00015 0.00028 0.00013 1.92628 A79 1.83810 0.00007 -0.00002 0.00064 0.00062 1.83872 A80 1.90522 -0.00002 0.00004 -0.00026 -0.00022 1.90500 A81 1.93383 -0.00003 0.00003 -0.00026 -0.00022 1.93360 A82 1.93332 -0.00001 0.00007 -0.00020 -0.00014 1.93318 A83 1.89733 0.00035 0.00009 -0.00028 -0.00020 1.89713 A84 1.91176 -0.00041 -0.00118 0.00287 0.00175 1.91351 A85 1.90967 0.00085 0.00606 -0.00421 0.00180 1.91146 A86 1.91590 -0.00008 -0.00158 -0.00057 -0.00216 1.91374 A87 1.89168 -0.00155 -0.00296 -0.00354 -0.00647 1.88521 A88 1.93698 0.00084 -0.00043 0.00554 0.00509 1.94207 A89 1.93526 0.00013 0.00012 0.00002 0.00012 1.93537 A90 1.95943 -0.00020 -0.00011 0.00056 0.00048 1.95990 A91 1.89633 -0.00013 0.00157 -0.00204 -0.00046 1.89587 A92 1.82135 0.00010 -0.00085 0.00134 0.00050 1.82185 A93 1.93802 -0.00041 -0.00118 -0.00303 -0.00421 1.93381 A94 1.91319 0.00051 0.00030 0.00327 0.00356 1.91676 A95 1.89886 0.00058 0.00039 0.00307 0.00346 1.90232 A96 1.87575 0.00001 -0.00004 0.00123 0.00118 1.87693 A97 1.96255 0.00000 0.00064 0.00106 0.00171 1.96426 A98 1.89799 -0.00033 -0.00054 -0.00125 -0.00180 1.89619 A99 1.88697 -0.00034 0.00014 -0.00329 -0.00315 1.88382 A100 1.94056 0.00009 -0.00060 -0.00077 -0.00138 1.93918 A101 1.92100 -0.00011 0.00128 -0.00040 0.00093 1.92192 A102 1.91509 -0.00012 0.00075 -0.00465 -0.00391 1.91119 A103 1.90054 0.00031 -0.00063 0.00524 0.00458 1.90512 A104 1.90359 0.00009 -0.00061 0.00044 -0.00019 1.90340 A105 1.95830 0.00000 -0.00016 0.00138 0.00120 1.95950 A106 1.86431 -0.00018 -0.00066 -0.00224 -0.00288 1.86143 A107 1.88077 0.00190 -0.00115 0.01062 0.00946 1.89022 A108 1.92687 -0.00227 -0.00147 -0.00420 -0.00571 1.92117 A109 1.92092 0.00079 0.00250 -0.00098 0.00152 1.92245 A110 1.91834 0.00032 -0.00110 0.00126 0.00026 1.91860 A111 1.90295 -0.00088 0.00081 -0.00368 -0.00292 1.90003 A112 1.91361 0.00018 0.00040 -0.00281 -0.00244 1.91116 A113 1.95401 0.00012 -0.00246 0.00329 0.00086 1.95488 A114 2.05441 0.00007 -0.00116 0.00095 -0.00021 2.05420 A115 1.86356 0.00033 -0.00088 0.00273 0.00185 1.86540 A116 1.87386 0.00030 0.00006 0.00120 0.00126 1.87512 A117 1.98543 0.00046 -0.00075 -0.00188 -0.00275 1.98268 A118 2.11441 -0.00053 0.00364 -0.00465 -0.00113 2.11328 A119 2.18334 0.00007 -0.00290 0.00660 0.00357 2.18691 A120 2.02208 -0.00088 -0.00245 0.00562 0.00317 2.02525 A121 1.92882 -0.00032 -0.00015 -0.00184 -0.00199 1.92682 A122 1.90557 -0.00035 0.00171 -0.00356 -0.00184 1.90373 A123 1.83464 0.00008 0.00060 -0.00094 -0.00034 1.83430 A124 1.92277 -0.00012 -0.00232 0.00373 0.00141 1.92418 A125 1.93699 -0.00002 0.00045 -0.00146 -0.00101 1.93598 A126 1.93322 0.00073 -0.00012 0.00375 0.00363 1.93685 A127 1.89234 -0.00014 0.00066 -0.00350 -0.00284 1.88950 A128 1.97351 0.00040 0.00015 0.00239 0.00255 1.97606 A129 1.97139 -0.00074 -0.00079 -0.00192 -0.00270 1.96868 A130 1.83383 0.00009 0.00151 -0.00070 0.00081 1.83464 A131 1.86570 0.00042 0.00109 0.00003 0.00111 1.86680 A132 1.91847 0.00003 -0.00233 0.00348 0.00116 1.91963 A133 1.94145 -0.00023 -0.00088 0.00045 -0.00043 1.94102 A134 1.90421 -0.00002 0.00160 -0.00014 0.00146 1.90566 A135 1.95258 0.00023 0.00097 -0.00219 -0.00122 1.95136 A136 1.89935 0.00002 0.00080 -0.00159 -0.00078 1.89856 A137 1.88571 -0.00001 -0.00197 0.00335 0.00138 1.88710 A138 1.87884 0.00002 -0.00054 0.00012 -0.00042 1.87842 A139 1.95343 0.00005 0.00011 0.00151 0.00162 1.95505 A140 1.89421 -0.00007 -0.00008 -0.00235 -0.00242 1.89179 A141 1.90836 -0.00032 0.00218 -0.00545 -0.00328 1.90508 A142 1.89884 -0.00005 -0.00060 0.00132 0.00073 1.89957 A143 1.88327 0.00037 -0.00156 0.00493 0.00338 1.88665 A144 1.92593 0.00001 -0.00008 0.00010 0.00001 1.92594 A145 1.93158 0.00007 -0.00016 0.00077 0.00061 1.93219 A146 1.86359 -0.00003 0.00038 -0.00104 -0.00066 1.86292 A147 1.96757 -0.00008 0.00054 -0.00217 -0.00163 1.96594 A148 1.87990 0.00005 0.00036 0.00164 0.00200 1.88190 A149 1.96394 -0.00001 -0.00178 0.00228 0.00050 1.96445 A150 1.85037 -0.00001 0.00083 -0.00159 -0.00076 1.84961 A151 1.88621 -0.00036 0.00094 -0.00081 0.00012 1.88633 A152 1.93789 0.00082 -0.00101 0.00533 0.00432 1.94221 A153 1.90666 -0.00026 -0.00033 -0.00212 -0.00245 1.90420 A154 1.91638 -0.00028 0.00120 -0.00245 -0.00124 1.91513 A155 1.90954 -0.00001 -0.00020 -0.00220 -0.00241 1.90713 A156 1.90691 0.00008 -0.00059 0.00212 0.00153 1.90844 A157 1.98717 -0.00011 0.00052 0.00138 0.00189 1.98906 A158 1.82998 0.00001 0.00110 -0.00123 -0.00013 1.82986 A159 1.89194 0.00004 -0.00178 0.00255 0.00078 1.89272 A160 1.89578 -0.00038 -0.00058 -0.00122 -0.00180 1.89398 A161 1.97939 0.00001 -0.00084 0.00219 0.00137 1.98077 A162 2.16170 -0.00075 -0.00056 -0.00150 -0.00203 2.15967 A163 2.14204 0.00074 0.00121 -0.00068 0.00056 2.14259 A164 1.86027 0.00006 0.00214 -0.00568 -0.00354 1.85672 D1 0.01094 0.00014 0.00283 -0.01555 -0.01272 -0.00178 D2 -3.09974 0.00002 0.00098 -0.00995 -0.00897 -3.10870 D3 3.08556 0.00011 0.00221 -0.00833 -0.00612 3.07944 D4 -0.02512 -0.00001 0.00036 -0.00272 -0.00237 -0.02748 D5 -0.31860 -0.00013 -0.00470 0.01591 0.01122 -0.30739 D6 2.88704 -0.00008 -0.00404 0.00895 0.00490 2.89195 D7 2.58769 0.00012 -0.00134 0.03547 0.03415 2.62183 D8 -0.54774 -0.00071 0.00133 -0.00378 -0.00246 -0.55020 D9 -0.61596 0.00007 -0.00196 0.04224 0.04029 -0.57567 D10 2.53180 -0.00075 0.00070 0.00299 0.00369 2.53548 D11 0.94262 -0.00008 0.00011 -0.00325 -0.00314 0.93947 D12 -1.11372 -0.00012 -0.00071 -0.00271 -0.00342 -1.11714 D13 3.10805 -0.00006 0.00015 -0.00418 -0.00404 3.10401 D14 -1.11233 0.00038 0.00066 -0.00269 -0.00203 -1.11436 D15 3.11451 0.00034 -0.00016 -0.00214 -0.00231 3.11221 D16 1.05310 0.00040 0.00070 -0.00362 -0.00293 1.05018 D17 3.13242 -0.00055 0.00037 -0.00985 -0.00948 3.12294 D18 1.07608 -0.00059 -0.00046 -0.00930 -0.00975 1.06633 D19 -0.98533 -0.00053 0.00040 -0.01078 -0.01037 -0.99570 D20 0.86901 -0.00029 0.00298 -0.00751 -0.00453 0.86448 D21 -1.21741 -0.00030 0.00291 -0.00553 -0.00262 -1.22003 D22 2.94911 -0.00086 0.00358 -0.00855 -0.00496 2.94414 D23 -2.80531 -0.00023 -0.00688 0.02159 0.01471 -2.79061 D24 -0.63866 -0.00060 -0.00628 0.01454 0.00827 -0.63039 D25 1.41945 -0.00026 -0.00725 0.01940 0.01216 1.43161 D26 0.80700 -0.00010 -0.00250 0.00289 0.00039 0.80739 D27 2.89112 -0.00001 -0.00264 0.00184 -0.00080 2.89032 D28 -1.32829 -0.00005 -0.00273 0.00209 -0.00063 -1.32893 D29 2.86102 -0.00007 -0.00152 0.00164 0.00011 2.86113 D30 -1.33805 0.00003 -0.00167 0.00059 -0.00108 -1.33913 D31 0.72572 -0.00001 -0.00176 0.00085 -0.00091 0.72481 D32 -1.36280 -0.00022 -0.00248 0.00209 -0.00039 -1.36319 D33 0.72132 -0.00013 -0.00263 0.00105 -0.00158 0.71974 D34 2.78509 -0.00017 -0.00271 0.00130 -0.00141 2.78368 D35 -0.85962 -0.00014 0.00261 -0.00471 -0.00211 -0.86172 D36 1.27021 0.00013 0.00260 -0.00406 -0.00147 1.26875 D37 -2.93617 -0.00005 0.00249 -0.00455 -0.00206 -2.93823 D38 -0.27902 -0.00007 0.00070 0.00571 0.00640 -0.27262 D39 2.83093 0.00005 0.00258 0.00000 0.00258 2.83351 D40 -2.34113 -0.00002 0.00021 0.00970 0.00990 -2.33122 D41 0.76882 0.00010 0.00209 0.00399 0.00608 0.77490 D42 1.79156 0.00001 0.00091 0.00705 0.00795 1.79951 D43 -1.38168 0.00014 0.00279 0.00134 0.00413 -1.37755 D44 2.88464 0.00009 0.00767 -0.00467 0.00300 2.88764 D45 0.77404 -0.00001 0.00723 -0.00436 0.00287 0.77691 D46 -1.36838 -0.00003 0.00809 -0.00726 0.00083 -1.36755 D47 2.13201 -0.00139 -0.01840 -0.01285 -0.03123 2.10078 D48 -2.06182 -0.00158 -0.01817 -0.01841 -0.03661 -2.09843 D49 0.03467 -0.00079 -0.01791 -0.01332 -0.03123 0.00344 D50 -0.31490 -0.00096 0.01164 -0.02970 -0.01803 -0.33293 D51 2.82056 -0.00014 0.00899 0.00939 0.01836 2.83892 D52 -0.57017 -0.00019 -0.02125 0.00820 -0.01305 -0.58322 D53 1.58027 -0.00030 -0.02007 0.00453 -0.01554 1.56472 D54 -2.62798 -0.00001 -0.02000 0.00578 -0.01422 -2.64219 D55 -3.09387 0.00054 0.00029 -0.01631 -0.01603 -3.10990 D56 1.12250 -0.00002 -0.00180 -0.01343 -0.01523 1.10727 D57 -0.99356 -0.00019 -0.00079 -0.01285 -0.01364 -1.00720 D58 1.08612 0.00042 0.00062 -0.01683 -0.01620 1.06993 D59 -0.98069 -0.00014 -0.00146 -0.01395 -0.01540 -0.99609 D60 -3.09675 -0.00031 -0.00045 -0.01336 -0.01380 -3.11055 D61 -1.05429 0.00044 0.00039 -0.01514 -0.01476 -1.06905 D62 -3.12110 -0.00012 -0.00170 -0.01226 -0.01396 -3.13506 D63 1.04602 -0.00029 -0.00069 -0.01168 -0.01237 1.03366 D64 1.03903 0.00061 0.00309 0.00505 0.00812 1.04715 D65 -1.05918 0.00040 0.00468 0.00359 0.00826 -1.05092 D66 -3.08398 0.00005 0.00470 0.00180 0.00649 -3.07749 D67 2.68764 0.00018 0.01730 -0.01302 0.00428 2.69192 D68 -0.50725 -0.00007 0.01402 -0.01304 0.00097 -0.50628 D69 -1.52882 0.00007 0.01639 -0.01055 0.00583 -1.52299 D70 1.55947 -0.00018 0.01310 -0.01057 0.00252 1.56200 D71 0.52963 0.00027 0.01671 -0.00855 0.00817 0.53780 D72 -2.66526 0.00001 0.01342 -0.00857 0.00486 -2.66040 D73 2.98972 -0.00001 -0.00487 -0.01512 -0.02000 2.96972 D74 0.94986 -0.00012 -0.00620 -0.01719 -0.02338 0.92648 D75 -1.16705 -0.00107 -0.00776 -0.01624 -0.02399 -1.19104 D76 0.96202 -0.00027 -0.00611 -0.01360 -0.01971 0.94231 D77 -1.07783 -0.00038 -0.00744 -0.01567 -0.02309 -1.10093 D78 3.08844 -0.00133 -0.00900 -0.01472 -0.02370 3.06474 D79 -1.19868 -0.00067 -0.00674 -0.01761 -0.02436 -1.22303 D80 3.04465 -0.00078 -0.00807 -0.01967 -0.02774 3.01692 D81 0.92774 -0.00173 -0.00963 -0.01872 -0.02835 0.89939 D82 -1.03116 0.00024 0.00145 0.01004 0.01150 -1.01966 D83 -3.12055 -0.00038 0.00110 0.01030 0.01141 -3.10914 D84 1.09030 0.00030 -0.00059 0.01967 0.01909 1.10939 D85 -2.75915 -0.00209 -0.00362 -0.02004 -0.02367 -2.78282 D86 -0.65646 -0.00170 -0.00590 -0.01840 -0.02430 -0.68077 D87 1.36106 -0.00166 -0.00364 -0.02538 -0.02900 1.33206 D88 -0.91014 0.00005 0.00569 0.00170 0.00741 -0.90274 D89 1.15465 0.00004 0.00617 -0.00052 0.00565 1.16031 D90 -3.09112 -0.00038 0.00420 -0.00159 0.00261 -3.08851 D91 1.11188 -0.00013 0.00624 0.00234 0.00858 1.12046 D92 -3.10651 -0.00015 0.00672 0.00011 0.00683 -3.09969 D93 -1.06910 -0.00057 0.00474 -0.00096 0.00378 -1.06532 D94 -3.06679 -0.00027 0.00842 -0.00208 0.00636 -3.06043 D95 -1.00199 -0.00028 0.00890 -0.00431 0.00460 -0.99739 D96 1.03542 -0.00071 0.00693 -0.00538 0.00156 1.03698 D97 0.60668 -0.00048 -0.00226 -0.00711 -0.00935 0.59733 D98 2.74000 -0.00019 -0.00300 -0.00304 -0.00605 2.73395 D99 -1.46697 -0.00080 -0.00194 -0.00624 -0.00818 -1.47515 D100 -1.14390 0.00022 -0.00438 0.01470 0.01032 -1.13358 D101 0.92852 -0.00027 -0.00263 0.01009 0.00745 0.93597 D102 3.04224 -0.00026 -0.00384 0.00808 0.00422 3.04646 D103 3.08400 0.00022 -0.00456 0.01636 0.01181 3.09581 D104 -1.12677 -0.00026 -0.00281 0.01174 0.00893 -1.11784 D105 0.98696 -0.00025 -0.00403 0.00973 0.00570 0.99266 D106 1.04963 -0.00004 -0.00348 0.01645 0.01298 1.06260 D107 3.12205 -0.00053 -0.00173 0.01184 0.01010 3.13215 D108 -1.04742 -0.00052 -0.00295 0.00983 0.00687 -1.04054 D109 1.39632 -0.00024 -0.00521 -0.00611 -0.01133 1.38499 D110 -0.76527 -0.00017 -0.00803 -0.00661 -0.01464 -0.77991 D111 -2.82939 -0.00053 -0.00721 -0.00652 -0.01373 -2.84312 D112 2.31740 -0.00105 -0.00703 -0.00413 -0.01118 2.30622 D113 -1.87059 -0.00082 -0.00992 0.00148 -0.00841 -1.87900 D114 0.24427 -0.00156 -0.00874 -0.00543 -0.01417 0.23010 D115 3.10661 -0.00018 -0.00114 -0.00296 -0.00410 3.10251 D116 0.01939 0.00007 0.00218 -0.00304 -0.00086 0.01852 D117 -1.07524 0.00003 -0.00025 0.00137 0.00112 -1.07411 D118 1.03247 -0.00001 -0.00027 0.00112 0.00084 1.03331 D119 3.11975 0.00001 -0.00029 0.00140 0.00110 3.12085 D120 -2.61749 -0.00145 -0.02032 0.01319 -0.00710 -2.62459 D121 1.56512 -0.00004 -0.01721 0.01111 -0.00609 1.55903 D122 -0.53290 0.00009 -0.01753 0.01607 -0.00145 -0.53435 D123 1.57229 -0.00132 -0.01775 0.01235 -0.00540 1.56689 D124 -0.52829 0.00009 -0.01464 0.01026 -0.00438 -0.53268 D125 -2.62631 0.00022 -0.01496 0.01523 0.00025 -2.62606 D126 -0.55463 -0.00264 -0.02034 0.00636 -0.01398 -0.56861 D127 -2.65521 -0.00122 -0.01724 0.00427 -0.01297 -2.66818 D128 1.52996 -0.00109 -0.01756 0.00923 -0.00833 1.52163 D129 1.25412 -0.00025 0.00722 -0.00953 -0.00229 1.25183 D130 -0.82789 -0.00038 0.00878 -0.01059 -0.00180 -0.82969 D131 -2.91862 0.00107 0.01374 -0.00933 0.00443 -2.91419 D132 2.14156 -0.00018 0.02676 -0.02596 0.00082 2.14238 D133 -1.00288 -0.00045 0.02582 0.00323 0.02906 -0.97382 D134 -2.07525 -0.00018 0.02857 -0.03074 -0.00214 -2.07739 D135 1.06350 -0.00045 0.02763 -0.00154 0.02609 1.08959 D136 0.02987 -0.00076 0.02449 -0.03032 -0.00586 0.02402 D137 -3.11457 -0.00103 0.02355 -0.00113 0.02238 -3.09219 D138 1.59732 0.00001 -0.00523 0.00408 -0.00116 1.59616 D139 -0.45492 0.00008 -0.00477 0.00325 -0.00152 -0.45644 D140 -2.59612 -0.00004 -0.00439 0.00269 -0.00170 -2.59782 D141 -0.43239 -0.00008 -0.00419 0.00204 -0.00216 -0.43454 D142 -2.48463 0.00000 -0.00373 0.00121 -0.00252 -2.48714 D143 1.65737 -0.00012 -0.00335 0.00065 -0.00270 1.65467 D144 -2.55134 -0.00051 -0.00558 -0.00104 -0.00664 -2.55798 D145 1.67960 -0.00043 -0.00512 -0.00188 -0.00700 1.67260 D146 -0.46159 -0.00055 -0.00474 -0.00244 -0.00718 -0.46877 D147 -0.71616 -0.00004 0.00368 0.00181 0.00547 -0.71070 D148 -2.81331 -0.00015 0.00412 0.00066 0.00476 -2.80855 D149 1.39311 0.00002 0.00581 0.00186 0.00766 1.40077 D150 -2.38217 0.00043 -0.00076 0.01082 0.01008 -2.37209 D151 -0.24932 0.00024 -0.00032 0.00754 0.00723 -0.24209 D152 1.75397 0.00043 -0.00184 0.00937 0.00752 1.76149 D153 1.07587 -0.00005 -0.00329 -0.00113 -0.00439 1.07148 D154 -3.11240 -0.00008 -0.00277 -0.00375 -0.00650 -3.11890 D155 -1.07754 -0.00018 -0.00350 -0.00606 -0.00955 -1.08709 D156 3.11394 0.00010 -0.00342 0.00134 -0.00207 3.11187 D157 -1.07432 0.00007 -0.00290 -0.00129 -0.00419 -1.07851 D158 0.96053 -0.00003 -0.00363 -0.00359 -0.00724 0.95329 D159 -1.06027 -0.00019 -0.00438 -0.00226 -0.00663 -1.06689 D160 1.03465 -0.00022 -0.00387 -0.00489 -0.00874 1.02591 D161 3.06951 -0.00032 -0.00460 -0.00719 -0.01179 3.05771 D162 1.14781 -0.00030 0.00566 -0.01428 -0.00863 1.13918 D163 -3.03873 0.00019 0.00663 -0.01200 -0.00537 -3.04410 D164 -0.95646 -0.00038 0.00569 -0.01605 -0.01035 -0.96682 D165 -2.64812 -0.00076 0.01534 -0.01559 -0.00025 -2.64837 D166 -0.57568 0.00038 0.01235 -0.00431 0.00804 -0.56764 D167 1.51586 -0.00040 0.01291 -0.00982 0.00310 1.51896 D168 1.53319 -0.00061 0.01402 -0.00991 0.00411 1.53730 D169 -2.67755 0.00053 0.01102 0.00137 0.01239 -2.66515 D170 -0.58601 -0.00024 0.01159 -0.00413 0.00746 -0.57855 D171 -0.52882 -0.00045 0.01532 -0.00826 0.00707 -0.52175 D172 1.54362 0.00069 0.01233 0.00302 0.01536 1.55898 D173 -2.64803 -0.00008 0.01289 -0.00248 0.01042 -2.63760 D174 1.65603 -0.00039 -0.00205 -0.01990 -0.02192 1.63411 D175 -0.47496 -0.00046 -0.00312 -0.02395 -0.02710 -0.50206 D176 -2.56010 -0.00046 -0.00186 -0.02386 -0.02572 -2.58582 D177 2.70242 -0.00005 -0.00296 0.00569 0.00273 2.70515 D178 -1.47801 -0.00012 -0.00149 0.00538 0.00390 -1.47411 D179 0.62624 0.00032 -0.00307 0.01000 0.00693 0.63317 D180 -3.00141 -0.00086 -0.00778 -0.00330 -0.01105 -3.01246 D181 0.14316 -0.00058 -0.00682 -0.03382 -0.04067 0.10249 D182 -1.00658 0.00002 -0.01168 0.01812 0.00644 -1.00014 D183 1.11092 -0.00056 -0.01354 0.01928 0.00574 1.11666 D184 -3.09761 0.00017 -0.01249 0.02138 0.00888 -3.08873 D185 -2.60697 0.00056 0.00038 0.00555 0.00592 -2.60105 D186 1.56005 -0.00005 0.00030 0.00101 0.00131 1.56137 D187 -0.53263 0.00002 0.00041 0.00128 0.00169 -0.53094 D188 1.65006 0.00030 -0.00200 0.00726 0.00526 1.65532 D189 -0.46610 -0.00031 -0.00207 0.00272 0.00065 -0.46545 D190 -2.55878 -0.00023 -0.00196 0.00299 0.00102 -2.55776 D191 -0.54264 0.00054 0.00169 0.00211 0.00380 -0.53883 D192 -2.65880 -0.00007 0.00161 -0.00242 -0.00080 -2.65960 D193 1.53171 0.00000 0.00173 -0.00216 -0.00043 1.53128 D194 -0.64089 0.00047 0.00375 -0.00085 0.00291 -0.63798 D195 -2.70149 0.00037 0.00192 0.00255 0.00448 -2.69701 D196 1.57995 -0.00018 0.00095 0.00128 0.00223 1.58218 D197 2.42813 0.00063 0.00779 0.01612 0.02391 2.45204 D198 -0.72428 0.00008 -0.00087 0.01729 0.01641 -0.70787 D199 -1.77524 0.00030 0.00886 0.01071 0.01957 -1.75567 D200 1.35554 -0.00025 0.00019 0.01188 0.01207 1.36760 D201 0.20610 0.00064 0.01006 0.01160 0.02167 0.22777 D202 -2.94630 0.00009 0.00139 0.01277 0.01417 -2.93214 D203 1.56457 -0.00017 0.00102 0.00630 0.00732 1.57189 D204 -0.53121 -0.00009 0.00174 0.00527 0.00702 -0.52419 D205 -2.63290 0.00012 0.00059 0.00981 0.01040 -2.62251 D206 -0.53092 -0.00003 -0.00046 0.00809 0.00762 -0.52329 D207 -2.62669 0.00004 0.00026 0.00705 0.00731 -2.61938 D208 1.55480 0.00025 -0.00090 0.01160 0.01069 1.56549 D209 -2.60785 -0.00019 -0.00144 0.00939 0.00795 -2.59990 D210 1.57956 -0.00011 -0.00072 0.00835 0.00764 1.58720 D211 -0.52214 0.00010 -0.00187 0.01290 0.01102 -0.51112 D212 1.18335 -0.00037 -0.00262 -0.00556 -0.00818 1.17517 D213 -0.93788 -0.00009 -0.00303 -0.00504 -0.00807 -0.94595 D214 -2.97754 -0.00010 -0.00084 -0.00822 -0.00906 -2.98660 D215 0.72483 -0.00007 0.01914 -0.02517 -0.00603 0.71880 D216 2.86761 -0.00022 0.01731 -0.02372 -0.00641 2.86120 D217 -1.36704 -0.00019 0.01694 -0.02377 -0.00683 -1.37387 D218 -0.51559 -0.00002 0.00187 -0.00677 -0.00490 -0.52049 D219 1.52570 0.00006 0.00243 -0.00500 -0.00257 1.52312 D220 -2.73243 0.00000 0.00396 -0.00874 -0.00478 -2.73721 D221 1.57747 -0.00010 0.00145 -0.00788 -0.00642 1.57105 D222 -2.66443 -0.00002 0.00201 -0.00611 -0.00410 -2.66852 D223 -0.63937 -0.00009 0.00354 -0.00985 -0.00631 -0.64567 D224 -2.61599 0.00010 0.00013 -0.00417 -0.00405 -2.62004 D225 -0.57470 0.00018 0.00068 -0.00240 -0.00172 -0.57643 D226 1.45035 0.00011 0.00222 -0.00614 -0.00393 1.44642 D227 1.73184 0.00045 -0.03556 0.07125 0.03570 1.76754 D228 -2.42286 0.00055 -0.03507 0.07286 0.03778 -2.38508 D229 -0.35035 0.00072 -0.03677 0.07747 0.04070 -0.30965 D230 -1.04543 0.00021 -0.00210 -0.00019 -0.00229 -1.04772 D231 1.03938 0.00010 -0.00080 0.00058 -0.00022 1.03916 D232 3.13366 -0.00003 -0.00068 -0.00231 -0.00299 3.13067 D233 -3.07664 0.00017 -0.00267 -0.00031 -0.00299 -3.07963 D234 -0.99183 0.00007 -0.00137 0.00046 -0.00091 -0.99274 D235 1.10245 -0.00007 -0.00125 -0.00243 -0.00368 1.09877 D236 1.17341 0.00016 -0.00291 -0.00068 -0.00359 1.16982 D237 -3.02497 0.00005 -0.00160 0.00010 -0.00151 -3.02648 D238 -0.93069 -0.00009 -0.00148 -0.00280 -0.00428 -0.93497 D239 1.05456 -0.00007 0.00385 -0.01692 -0.01307 1.04149 D240 -1.14498 -0.00009 0.00508 -0.01806 -0.01297 -1.15795 D241 3.08750 -0.00014 0.00510 -0.02029 -0.01519 3.07231 D242 -0.01915 0.00036 0.00002 0.00662 0.00665 -0.01250 D243 3.13312 0.00092 0.00862 0.00547 0.01408 -3.13598 Item Value Threshold Converged? Maximum Force 0.002636 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.405169 0.001800 NO RMS Displacement 0.096816 0.001200 NO Predicted change in Energy=-4.935979D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 15:06:32 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 -7.432441 0.817222 0.665737 2 6 0 -5.550739 -0.129315 -0.491162 3 6 0 -6.392863 -0.077333 -1.765110 4 6 0 -7.828985 -0.501948 -1.413237 5 6 0 -8.289853 0.201675 -0.165103 6 1 0 -5.981263 -0.792592 -2.481366 7 1 0 -8.471865 -0.214302 -2.257825 8 1 0 -9.347386 0.252128 0.072301 9 1 0 -5.632123 -1.115028 -0.020892 10 8 0 -6.076637 0.860445 0.459698 11 8 0 -4.245108 0.222299 -0.766399 12 8 0 -6.357590 1.193445 -2.381854 13 1 0 -6.542833 1.860687 -1.700938 14 8 0 -7.806031 -1.927823 -1.264734 15 1 0 -8.626132 -2.198202 -0.822629 16 6 0 -7.940048 1.580684 1.865679 17 8 0 -7.181556 1.676673 2.972654 18 8 0 -9.015555 2.135131 1.826066 19 6 0 -6.084728 0.789170 3.266520 20 1 0 -6.277629 -0.220982 2.893746 21 1 0 -5.155912 1.178080 2.846632 22 1 0 -6.028378 0.764209 4.356644 23 6 0 -2.207395 -1.063064 -0.570675 24 6 0 -0.879334 0.793195 -1.207015 25 6 0 -1.790752 1.793334 -0.462886 26 6 0 -2.522602 1.090327 0.691674 27 6 0 -3.219233 -0.177778 0.165224 28 1 0 -1.440088 -1.397485 0.144881 29 1 0 -2.542794 2.128686 -1.192428 30 1 0 -1.773761 0.797022 1.435173 31 1 0 -3.661021 -0.735714 0.996334 32 1 0 -0.492346 1.240817 -2.130683 33 8 0 -1.581963 -0.350712 -1.637157 34 8 0 0.200544 0.461592 -0.357632 35 8 0 -1.068176 2.895193 0.056565 36 1 0 -0.336937 3.114553 -0.547792 37 8 0 -3.425161 1.942046 1.367762 38 1 0 -4.235432 1.999011 0.830661 39 6 0 -2.862714 -2.327333 -1.115988 40 8 0 -2.218126 -2.826045 -2.175271 41 8 0 -3.828625 -2.846901 -0.593862 42 6 0 -2.760731 -4.050708 -2.705844 43 1 0 -2.717180 -4.843346 -1.954646 44 1 0 -3.799032 -3.904884 -3.013206 45 1 0 -2.134786 -4.295856 -3.563457 46 6 0 2.603132 0.682491 -0.442399 47 6 0 3.738429 -1.233499 0.378942 48 6 0 2.963917 -2.013663 -0.721412 49 6 0 1.489137 -1.589278 -0.690456 50 6 0 1.363654 -0.069015 -0.991687 51 1 0 3.374462 0.702783 -1.219801 52 1 0 3.026964 -3.082148 -0.476030 53 1 0 0.932139 -2.149912 -1.445624 54 1 0 1.306927 0.085455 -2.072679 55 1 0 3.754101 -1.794347 1.316056 56 8 0 3.103927 0.003280 0.715623 57 8 0 5.044145 -0.989974 -0.078564 58 8 0 3.462714 -1.759248 -2.018575 59 1 0 4.369514 -2.115680 -2.048077 60 8 0 0.928155 -1.937999 0.573898 61 1 0 1.006771 -1.161453 1.151160 62 6 0 2.223736 2.119994 -0.118277 63 8 0 2.456999 2.460259 1.147124 64 8 0 1.729492 2.845627 -0.962668 65 6 0 1.964445 3.758229 1.557279 66 1 0 2.383076 4.542327 0.922406 67 1 0 0.874279 3.762560 1.493988 68 1 0 2.295684 3.874495 2.588773 69 6 0 7.394159 -1.503193 0.017312 70 6 0 7.431286 0.872323 -0.432990 71 6 0 6.699812 1.258310 0.878940 72 6 0 6.352395 0.022531 1.731763 73 6 0 6.121070 -1.208616 0.837122 74 1 0 8.029321 -2.179763 0.600545 75 1 0 5.771695 1.779903 0.616929 76 1 0 7.224809 -0.180679 2.363010 77 1 0 5.887121 -2.075000 1.465446 78 1 0 6.719353 0.697310 -1.247010 79 8 0 8.197983 -0.342500 -0.212707 80 8 0 8.309089 1.851512 -0.835525 81 1 0 8.741857 2.153780 -0.012365 82 8 0 7.547324 2.110551 1.655781 83 1 0 7.250526 3.025295 1.540591 84 8 0 5.279224 0.257691 2.616652 85 1 0 4.493022 0.506212 2.091944 86 6 0 7.092522 -2.211895 -1.324406 87 8 0 7.847585 -1.776274 -2.339024 88 8 0 6.269138 -3.090704 -1.450594 89 1 0 8.428093 -1.072952 -1.970764 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1304760 0.0230934 0.0210656 Leave Link 202 at Sat Mar 29 15:06:32 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 7759.7094511877 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 Sat Mar 29 15:06:32 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= 704 704 704 704 704 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 15:06:35 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 Sat Mar 29 15:06:35 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= -0.010952 -0.006122 -0.000251 Rot= 1.000000 -0.000587 -0.000224 -0.000321 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= -2856.87491343430 Leave Link 401 at Sat Mar 29 15:06:41 2014, MaxMem= 1048576000 cpu: 44.5 (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= 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= -2856.94889440728 DIIS: error= 1.94D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94889440728 IErMin= 1 ErrMin= 1.94D-03 ErrMax= 1.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-02 BMatP= 1.31D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.94D-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=2.18D-04 MaxDP=1.20D-02 OVMax= 1.53D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.18D-04 CP: 1.00D+00 E= -2856.97180252029 Delta-E= -0.022908113009 Rises=F Damp=F DIIS: error= 2.77D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97180252029 IErMin= 2 ErrMin= 2.77D-04 ErrMax= 2.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-04 BMatP= 1.31D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.77D-03 Coeff-Com: -0.511D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.510D-01 0.105D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.62D-05 MaxDP=3.65D-03 DE=-2.29D-02 OVMax= 6.30D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.36D-05 CP: 1.00D+00 1.07D+00 E= -2856.97166330715 Delta-E= 0.000139213138 Rises=F Damp=F DIIS: error= 5.53D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97180252029 IErMin= 2 ErrMin= 2.77D-04 ErrMax= 5.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-04 BMatP= 2.69D-04 IDIUse=3 WtCom= 2.98D-01 WtEn= 7.02D-01 Coeff-Com: -0.477D-01 0.671D+00 0.377D+00 Coeff-En: 0.000D+00 0.605D+00 0.395D+00 Coeff: -0.142D-01 0.625D+00 0.390D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.07D-05 MaxDP=2.87D-03 DE= 1.39D-04 OVMax= 5.65D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.32D-05 CP: 1.00D+00 1.08D+00 3.69D-01 E= -2856.97210256523 Delta-E= -0.000439258081 Rises=F Damp=F DIIS: error= 2.04D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97210256523 IErMin= 4 ErrMin= 2.04D-04 ErrMax= 2.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-05 BMatP= 2.69D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 Coeff-Com: -0.191D-01 0.228D+00 0.237D+00 0.555D+00 Coeff-En: 0.000D+00 0.000D+00 0.396D-01 0.960D+00 Coeff: -0.191D-01 0.227D+00 0.236D+00 0.555D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.15D-06 MaxDP=1.15D-03 DE=-4.39D-04 OVMax= 1.94D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.29D-06 CP: 1.00D+00 1.09D+00 4.64D-01 6.60D-01 E= -2856.97212992914 Delta-E= -0.000027363914 Rises=F Damp=F DIIS: error= 7.23D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97212992914 IErMin= 5 ErrMin= 7.23D-05 ErrMax= 7.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-06 BMatP= 4.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-02 0.539D-01 0.101D+00 0.368D+00 0.483D+00 Coeff: -0.567D-02 0.539D-01 0.101D+00 0.368D+00 0.483D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=3.42D-04 DE=-2.74D-05 OVMax= 5.08D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97208684930 Delta-E= 0.000043079845 Rises=F Damp=F DIIS: error= 6.39D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97208684930 IErMin= 1 ErrMin= 6.39D-05 ErrMax= 6.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-06 BMatP= 7.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=3.42D-04 DE= 4.31D-05 OVMax= 2.68D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.45D-05 CP: 1.00D+00 E= -2856.97209352918 Delta-E= -0.000006679878 Rises=F Damp=F DIIS: error= 2.55D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97209352918 IErMin= 2 ErrMin= 2.55D-05 ErrMax= 2.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-07 BMatP= 7.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D+00 0.896D+00 Coeff: 0.104D+00 0.896D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=3.81D-04 DE=-6.68D-06 OVMax= 5.15D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.25D-06 CP: 1.00D+00 1.01D+00 E= -2856.97209237393 Delta-E= 0.000001155253 Rises=F Damp=F DIIS: error= 5.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97209352918 IErMin= 2 ErrMin= 2.55D-05 ErrMax= 5.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 6.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D-02 0.647D+00 0.358D+00 Coeff: -0.492D-02 0.647D+00 0.358D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=2.72D-04 DE= 1.16D-06 OVMax= 3.84D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.74D-07 CP: 1.00D+00 1.01D+00 3.64D-01 E= -2856.97209403879 Delta-E= -0.000001664865 Rises=F Damp=F DIIS: error= 5.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97209403879 IErMin= 4 ErrMin= 5.02D-06 ErrMax= 5.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-08 BMatP= 6.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-02 0.372D+00 0.217D+00 0.416D+00 Coeff: -0.530D-02 0.372D+00 0.217D+00 0.416D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=1.95D-05 DE=-1.66D-06 OVMax= 4.32D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.00D+00 1.01D+00 3.77D-01 5.78D-01 E= -2856.97209406090 Delta-E= -0.000000022110 Rises=F Damp=F DIIS: error= 8.95D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97209406090 IErMin= 5 ErrMin= 8.95D-07 ErrMax= 8.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 2.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-02 0.137D+00 0.811D-01 0.215D+00 0.570D+00 Coeff: -0.227D-02 0.137D+00 0.811D-01 0.215D+00 0.570D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.70D-08 MaxDP=4.84D-06 DE=-2.21D-08 OVMax= 7.14D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.06D-08 CP: 1.00D+00 1.01D+00 3.75D-01 5.98D-01 8.14D-01 E= -2856.97209406149 Delta-E= -0.000000000586 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97209406149 IErMin= 6 ErrMin= 2.47D-07 ErrMax= 2.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-03 0.275D-01 0.166D-01 0.635D-01 0.309D+00 0.584D+00 Coeff: -0.551D-03 0.275D-01 0.166D-01 0.635D-01 0.309D+00 0.584D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=1.65D-06 DE=-5.86D-10 OVMax= 4.35D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 1.01D+00 3.75D-01 6.06D-01 8.55D-01 CP: 7.46D-01 E= -2856.97209406160 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97209406160 IErMin= 7 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-11 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.593D-04-0.588D-03-0.193D-03 0.120D-01 0.118D+00 0.360D+00 Coeff-Com: 0.511D+00 Coeff: -0.593D-04-0.588D-03-0.193D-03 0.120D-01 0.118D+00 0.360D+00 Coeff: 0.511D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.14D-09 MaxDP=8.55D-07 DE=-1.11D-10 OVMax= 2.07D-06 SCF Done: E(RB3LYP) = -2856.97209406 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0086 KE= 2.832493530297D+03 PE=-2.221187651628D+04 EE= 8.762701440734D+03 Leave Link 502 at Sat Mar 29 15:09:48 2014, MaxMem= 1048576000 cpu: 1491.8 (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 Sat Mar 29 15:09:49 2014, MaxMem= 1048576000 cpu: 4.5 (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 Sat Mar 29 15:09:49 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 15:10:45 2014, MaxMem= 1048576000 cpu: 445.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.03625386D+00-6.39778521D-01 4.78391407D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074334 -0.000967192 0.000484529 2 6 -0.000337499 0.000210442 0.000223456 3 6 -0.000062799 -0.000306393 -0.000196040 4 6 -0.000102719 -0.000144187 0.000026747 5 6 -0.000012919 0.000253127 -0.000127545 6 1 0.000016340 0.000183300 -0.000126354 7 1 -0.000155024 -0.000048257 0.000071916 8 1 -0.000016096 0.000105772 0.000062003 9 1 0.000051700 -0.000062190 0.000265241 10 8 0.001056855 -0.000276549 -0.000306822 11 8 -0.000175038 0.000567398 0.001239402 12 8 0.000096729 0.000094307 -0.000188103 13 1 0.000033599 -0.000000305 -0.000051084 14 8 -0.000145088 0.000053296 -0.000091792 15 1 0.000027459 -0.000047529 0.000006505 16 6 0.001370575 0.002166636 -0.000623617 17 8 -0.000466756 -0.000718649 -0.000024122 18 8 -0.000855364 -0.000862044 0.000157185 19 6 -0.000153070 0.000584577 -0.000093681 20 1 -0.000002944 -0.000138300 -0.000080350 21 1 0.000426608 -0.000836291 0.000602638 22 1 0.000124376 0.000063360 -0.000041883 23 6 -0.000111658 -0.000100973 -0.000103233 24 6 0.000672788 -0.000092630 -0.000470519 25 6 0.001060566 0.000338915 -0.000023672 26 6 0.000202366 -0.000354508 -0.000232551 27 6 0.000177502 -0.000201359 -0.000224505 28 1 -0.000029099 0.000093331 0.000098709 29 1 0.000014221 -0.000218070 -0.000210727 30 1 0.000115720 0.000044815 0.000034594 31 1 -0.000324008 0.000097584 0.000055358 32 1 -0.000290038 0.000411327 0.000082092 33 8 -0.000493443 -0.000261116 -0.000147367 34 8 0.000361935 0.000497380 0.000626322 35 8 0.000542697 -0.000010370 0.000338873 36 1 -0.000471585 -0.000786144 -0.000289362 37 8 -0.001032401 -0.000104898 -0.000020617 38 1 0.000272391 0.000348006 -0.000716672 39 6 -0.000172093 0.000276267 -0.000093666 40 8 0.000360531 -0.000083870 -0.000204316 41 8 -0.000101559 0.000137128 0.000309387 42 6 0.000008060 -0.000050133 -0.000046059 43 1 -0.000013025 -0.000001541 0.000022418 44 1 -0.000010255 0.000029130 0.000025839 45 1 0.000056777 0.000025781 -0.000016418 46 6 -0.000008132 -0.000290178 0.000209283 47 6 -0.000409092 0.000162757 -0.000136047 48 6 0.000316082 0.000241155 0.000014588 49 6 0.000250237 -0.000175958 0.000427672 50 6 -0.001239439 -0.000239896 -0.000427987 51 1 0.000161758 -0.000247958 -0.000302913 52 1 -0.000002340 -0.000043363 0.000036161 53 1 0.000021819 -0.000003398 0.000030121 54 1 0.000283280 -0.000007074 -0.000007209 55 1 -0.000030292 0.000114293 0.000116203 56 8 0.000284054 0.000131497 0.000200121 57 8 0.000339377 0.000583814 0.000115881 58 8 -0.000364267 0.000171911 -0.000021587 59 1 0.000202489 0.000005718 0.000104325 60 8 -0.000299132 0.000373868 -0.000476699 61 1 0.000375095 -0.000218644 0.000183142 62 6 -0.003234295 -0.000605408 -0.000425863 63 8 0.000778098 0.000340658 0.000014313 64 8 0.001547128 0.000588966 0.001155000 65 6 0.000243820 -0.000281253 -0.000307684 66 1 -0.000200981 0.000019797 -0.000096212 67 1 -0.000186863 0.000133098 0.000088247 68 1 -0.000098473 0.000024010 -0.000063311 69 6 0.000242814 -0.000049646 0.000088551 70 6 0.000929898 0.000253007 -0.000105632 71 6 -0.000668781 -0.000325273 0.000683045 72 6 -0.000030063 0.000180574 -0.000350782 73 6 -0.000371250 0.000178468 0.000045784 74 1 0.000081450 -0.000101627 0.000066587 75 1 0.000167161 0.000131468 -0.000314488 76 1 0.000039376 -0.000080831 -0.000056283 77 1 0.000025259 -0.000065698 0.000035921 78 1 -0.000115560 0.000032901 0.000010241 79 8 -0.000148375 -0.000856660 -0.000551611 80 8 -0.000116163 -0.000609919 -0.000504884 81 1 -0.000381715 0.000425367 0.000183322 82 8 0.000746252 0.000340245 -0.000616628 83 1 -0.000357058 -0.000294512 0.000666243 84 8 -0.000461334 0.000008618 0.000081326 85 1 -0.000012996 -0.000314828 -0.000081197 86 6 -0.000600013 0.000278208 -0.000083667 87 8 0.000378596 0.000313300 0.000646128 88 8 0.000050884 -0.000568519 0.000123303 89 1 0.000282044 0.000438562 -0.000376959 ------------------------------------------------------------------- Cartesian Forces: Max 0.003234295 RMS 0.000443059 Leave Link 716 at Sat Mar 29 15:10:45 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 0.001839140 RMS 0.000415720 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 = .41572D-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= -2.37D-04 DEPred=-4.94D-04 R= 4.80D-01 Trust test= 4.80D-01 RLast= 1.98D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 -1 1 0 -1 0 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00198 0.00329 0.00486 0.00493 0.00512 Eigenvalues --- 0.00529 0.00551 0.00573 0.00622 0.00708 Eigenvalues --- 0.00915 0.00988 0.01017 0.01055 0.01078 Eigenvalues --- 0.01205 0.01260 0.01279 0.01286 0.01349 Eigenvalues --- 0.01372 0.01384 0.01408 0.01442 0.01478 Eigenvalues --- 0.01491 0.01524 0.01527 0.01538 0.01569 Eigenvalues --- 0.01578 0.01617 0.01682 0.01781 0.01848 Eigenvalues --- 0.01971 0.02153 0.02210 0.02289 0.02350 Eigenvalues --- 0.02508 0.02687 0.02881 0.03024 0.03118 Eigenvalues --- 0.03290 0.03438 0.03784 0.03890 0.04245 Eigenvalues --- 0.04370 0.04399 0.04450 0.04506 0.04593 Eigenvalues --- 0.04685 0.04756 0.04844 0.04892 0.04921 Eigenvalues --- 0.04947 0.04997 0.05082 0.05104 0.05221 Eigenvalues --- 0.05260 0.05370 0.05518 0.05566 0.05674 Eigenvalues --- 0.05759 0.05900 0.05954 0.06017 0.06338 Eigenvalues --- 0.06367 0.06414 0.06564 0.06602 0.06727 Eigenvalues --- 0.06834 0.06914 0.06977 0.06995 0.07114 Eigenvalues --- 0.07209 0.07255 0.07432 0.07504 0.07554 Eigenvalues --- 0.07850 0.08215 0.08544 0.08926 0.09377 Eigenvalues --- 0.09574 0.09666 0.09668 0.10170 0.10233 Eigenvalues --- 0.10341 0.10688 0.10711 0.10781 0.10837 Eigenvalues --- 0.11304 0.11430 0.11856 0.12099 0.12803 Eigenvalues --- 0.13212 0.14730 0.14797 0.15572 0.15734 Eigenvalues --- 0.15864 0.15927 0.15955 0.15980 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16012 0.16023 Eigenvalues --- 0.16033 0.16174 0.16316 0.16522 0.16709 Eigenvalues --- 0.16829 0.17152 0.17377 0.17530 0.18199 Eigenvalues --- 0.18796 0.19196 0.19311 0.19534 0.19618 Eigenvalues --- 0.19815 0.20054 0.20524 0.20958 0.21156 Eigenvalues --- 0.21773 0.22126 0.23383 0.23809 0.24364 Eigenvalues --- 0.24425 0.24875 0.24975 0.24989 0.24996 Eigenvalues --- 0.25003 0.25132 0.25251 0.25416 0.25567 Eigenvalues --- 0.26081 0.26455 0.26518 0.26680 0.26995 Eigenvalues --- 0.27461 0.27576 0.27772 0.27790 0.27876 Eigenvalues --- 0.27983 0.28028 0.28389 0.29568 0.30117 Eigenvalues --- 0.30426 0.30501 0.30599 0.30642 0.30701 Eigenvalues --- 0.30741 0.30763 0.30807 0.30881 0.30930 Eigenvalues --- 0.30977 0.31031 0.31068 0.31123 0.31145 Eigenvalues --- 0.31158 0.31213 0.31383 0.31501 0.31527 Eigenvalues --- 0.31642 0.31764 0.31792 0.31840 0.31856 Eigenvalues --- 0.31931 0.31945 0.31956 0.32315 0.32859 Eigenvalues --- 0.33117 0.33538 0.34322 0.36364 0.37163 Eigenvalues --- 0.38235 0.38627 0.39660 0.40565 0.40723 Eigenvalues --- 0.40812 0.40869 0.41077 0.41697 0.42003 Eigenvalues --- 0.42057 0.42298 0.42391 0.42747 0.42953 Eigenvalues --- 0.43490 0.43652 0.43803 0.44039 0.44367 Eigenvalues --- 0.44528 0.44608 0.45357 0.46220 0.46901 Eigenvalues --- 0.51751 0.52194 0.52627 0.52905 0.53182 Eigenvalues --- 0.53250 0.53370 0.53600 0.53738 0.53801 Eigenvalues --- 0.53823 0.54021 0.54064 0.54117 0.54387 Eigenvalues --- 0.62257 0.74528 0.88983 0.89642 0.89921 Eigenvalues --- 0.90680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-1.83783981D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 3.33D-04 SmlDif= 1.00D-05 RMS Error= 0.1148646655D-02 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.67614 0.34539 -0.02153 Iteration 1 RMS(Cart)= 0.04890334 RMS(Int)= 0.00064566 Iteration 2 RMS(Cart)= 0.00116851 RMS(Int)= 0.00002696 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00002695 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002695 ITry= 1 IFail=0 DXMaxC= 2.05D-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 2.53839 0.00020 -0.00016 0.00013 -0.00002 2.53837 R2 2.59280 -0.00029 -0.00005 -0.00099 -0.00105 2.59176 R3 2.85367 -0.00010 -0.00005 -0.00091 -0.00096 2.85271 R4 2.88752 0.00044 0.00039 -0.00043 -0.00004 2.88748 R5 2.06958 0.00017 0.00018 -0.00042 -0.00024 2.06934 R6 2.77753 -0.00120 0.00109 -0.00341 -0.00233 2.77520 R7 2.60759 -0.00075 -0.00115 0.00115 0.00000 2.60759 R8 2.90708 0.00021 0.00075 -0.00115 -0.00040 2.90668 R9 2.06494 -0.00003 0.00008 -0.00028 -0.00021 2.06473 R10 2.67013 0.00019 0.00002 -0.00018 -0.00017 2.66997 R11 2.84422 0.00020 0.00010 -0.00026 -0.00015 2.84407 R12 2.07815 0.00002 0.00001 -0.00021 -0.00020 2.07795 R13 2.70944 -0.00002 -0.00012 0.00085 0.00073 2.71016 R14 2.05040 0.00003 0.00014 -0.00038 -0.00024 2.05017 R15 2.72566 -0.00136 -0.00059 0.00026 -0.00033 2.72534 R16 1.83525 -0.00004 0.00004 -0.00010 -0.00006 1.83518 R17 1.83326 -0.00001 0.00000 0.00004 0.00003 1.83329 R18 2.54231 0.00018 0.00028 -0.00026 0.00002 2.54233 R19 2.28781 0.00036 0.00027 -0.00085 -0.00058 2.28723 R20 2.72347 0.00058 0.00059 -0.00040 0.00019 2.72366 R21 2.06714 0.00016 0.00002 -0.00059 -0.00057 2.06657 R22 2.06167 -0.00017 0.00017 -0.00008 0.00010 2.06177 R23 2.06332 -0.00004 0.00014 -0.00049 -0.00035 2.06298 R24 2.89634 -0.00006 -0.00011 0.00226 0.00215 2.89849 R25 2.08095 0.00002 0.00010 -0.00065 -0.00055 2.08040 R26 2.69642 0.00019 -0.00007 -0.00106 -0.00112 2.69529 R27 2.88156 -0.00033 -0.00059 0.00152 0.00093 2.88249 R28 2.91820 -0.00139 -0.00063 -0.00097 -0.00159 2.91660 R29 2.07293 0.00000 0.00001 -0.00011 -0.00009 2.07283 R30 2.66393 0.00042 -0.00018 -0.00020 -0.00037 2.66356 R31 2.67084 -0.00068 -0.00007 0.00074 0.00067 2.67150 R32 2.90479 -0.00025 -0.00027 0.00071 0.00044 2.90523 R33 2.07892 0.00006 0.00022 -0.00108 -0.00087 2.07806 R34 2.67651 -0.00056 0.00004 0.00012 0.00017 2.67667 R35 2.90952 -0.00063 0.00003 -0.00152 -0.00150 2.90803 R36 2.06973 0.00009 0.00015 -0.00029 -0.00014 2.06959 R37 2.67056 0.00028 0.00034 -0.00101 -0.00066 2.66990 R38 2.06769 0.00012 0.00019 -0.00056 -0.00038 2.06731 R39 2.69668 -0.00134 -0.00049 0.00094 0.00045 2.69714 R40 1.84001 -0.00035 -0.00009 0.00057 0.00048 1.84049 R41 1.84019 0.00019 -0.00001 0.00032 0.00031 1.84050 R42 2.52566 0.00040 0.00032 -0.00152 -0.00120 2.52445 R43 2.29549 0.00015 0.00005 0.00010 0.00015 2.29564 R44 2.72260 -0.00001 -0.00001 0.00001 0.00000 2.72260 R45 2.06532 0.00002 0.00006 -0.00029 -0.00024 2.06508 R46 2.06474 0.00001 0.00007 -0.00030 -0.00023 2.06451 R47 2.05920 0.00004 0.00010 -0.00039 -0.00029 2.05891 R48 2.92925 -0.00070 -0.00099 0.00513 0.00411 2.93336 R49 2.06985 0.00032 0.00057 -0.00201 -0.00145 2.06840 R50 2.70775 -0.00025 -0.00055 0.00096 0.00041 2.70815 R51 2.87550 0.00057 -0.00071 0.00278 0.00207 2.87756 R52 2.93930 -0.00010 -0.00025 -0.00129 -0.00152 2.93778 R53 2.06403 0.00004 0.00016 -0.00048 -0.00032 2.06371 R54 2.70275 -0.00021 0.00008 0.00006 0.00016 2.70291 R55 2.65472 0.00009 -0.00060 0.00169 0.00109 2.65581 R56 2.90061 -0.00012 -0.00028 -0.00002 -0.00030 2.90031 R57 2.07513 0.00005 0.00002 0.00011 0.00013 2.07526 R58 2.66991 -0.00010 -0.00014 -0.00033 -0.00047 2.66943 R59 2.93832 -0.00021 -0.00032 -0.00190 -0.00224 2.93608 R60 2.06563 -0.00003 0.00020 -0.00065 -0.00045 2.06518 R61 2.69569 -0.00033 0.00043 -0.00111 -0.00069 2.69501 R62 2.06631 -0.00001 0.00010 -0.00046 -0.00036 2.06595 R63 2.70307 -0.00039 -0.00038 0.00055 0.00017 2.70324 R64 1.84207 0.00018 0.00015 0.00007 0.00023 1.84230 R65 1.83453 -0.00004 -0.00003 0.00002 0.00000 1.83453 R66 2.51513 -0.00019 0.00025 -0.00313 -0.00288 2.51225 R67 2.30191 -0.00108 0.00010 0.00025 0.00035 2.30227 R68 2.73558 -0.00012 -0.00046 0.00232 0.00186 2.73744 R69 2.06415 -0.00001 0.00005 -0.00038 -0.00033 2.06383 R70 2.06360 0.00018 0.00027 -0.00100 -0.00073 2.06287 R71 2.05904 -0.00009 -0.00005 -0.00007 -0.00012 2.05892 R72 2.91509 0.00027 0.00015 0.00021 0.00037 2.91546 R73 2.07124 0.00015 0.00017 -0.00040 -0.00023 2.07101 R74 2.70320 -0.00051 -0.00024 -0.00015 -0.00039 2.70281 R75 2.92355 -0.00050 0.00026 -0.00111 -0.00085 2.92270 R76 2.93072 0.00064 -0.00016 0.00135 0.00118 2.93190 R77 2.07018 0.00006 0.00009 -0.00029 -0.00019 2.06999 R78 2.74638 0.00020 -0.00003 0.00181 0.00178 2.74816 R79 2.59889 -0.00036 0.00011 -0.00285 -0.00274 2.59615 R80 2.91236 -0.00014 0.00022 -0.00062 -0.00040 2.91196 R81 2.07191 0.00000 0.00043 -0.00174 -0.00131 2.07061 R82 2.70440 0.00028 -0.00033 0.00264 0.00231 2.70672 R83 2.90896 -0.00074 -0.00011 0.00009 -0.00003 2.90894 R84 2.07084 0.00001 0.00015 -0.00065 -0.00051 2.07034 R85 2.66580 0.00031 -0.00040 0.00201 0.00160 2.66740 R86 2.07022 0.00007 0.00018 -0.00043 -0.00025 2.06996 R87 1.84792 0.00012 -0.00016 0.00113 0.00097 1.84889 R88 1.83032 -0.00025 0.00010 -0.00102 -0.00092 1.82940 R89 1.84691 -0.00003 0.00015 -0.00044 -0.00029 1.84662 R90 2.52781 0.00041 -0.00003 0.00036 0.00034 2.52815 R91 2.28820 0.00037 0.00022 -0.00042 -0.00020 2.28800 R92 1.85854 0.00034 0.00009 0.00012 0.00021 1.85875 A1 2.15592 0.00016 -0.00019 0.00205 0.00186 2.15778 A2 2.10436 -0.00015 0.00009 0.00295 0.00305 2.10741 A3 2.02146 -0.00001 -0.00001 -0.00484 -0.00485 2.01661 A4 1.92588 0.00026 0.00048 0.00115 0.00163 1.92751 A5 1.89575 0.00065 -0.00004 0.00342 0.00336 1.89911 A6 1.92464 0.00049 0.00134 -0.00099 0.00036 1.92499 A7 1.87728 -0.00036 0.00012 -0.00229 -0.00218 1.87510 A8 1.96634 0.00010 0.00057 -0.00043 0.00014 1.96648 A9 1.87130 -0.00119 -0.00262 -0.00077 -0.00339 1.86791 A10 1.89063 -0.00020 -0.00029 0.00284 0.00254 1.89316 A11 1.89297 0.00026 0.00019 -0.00177 -0.00158 1.89140 A12 1.96140 -0.00008 -0.00034 0.00073 0.00040 1.96180 A13 1.89747 0.00020 -0.00007 -0.00055 -0.00061 1.89686 A14 1.95130 0.00004 0.00057 -0.00108 -0.00051 1.95078 A15 1.86835 -0.00019 -0.00006 -0.00032 -0.00038 1.86797 A16 1.92463 -0.00031 0.00028 0.00019 0.00046 1.92509 A17 1.87326 0.00008 0.00089 -0.00223 -0.00134 1.87192 A18 1.85797 0.00025 -0.00047 0.00121 0.00074 1.85871 A19 1.91304 0.00014 -0.00025 0.00043 0.00018 1.91322 A20 1.96484 -0.00003 -0.00018 0.00036 0.00018 1.96503 A21 1.92733 -0.00013 -0.00022 -0.00008 -0.00030 1.92703 A22 2.13140 0.00013 0.00018 -0.00107 -0.00089 2.13051 A23 2.05498 -0.00017 -0.00024 0.00079 0.00056 2.05554 A24 2.09628 0.00004 0.00009 0.00026 0.00035 2.09662 A25 2.01473 -0.00026 -0.00007 0.00201 0.00192 2.01666 A26 2.06402 -0.00184 -0.00217 0.00146 -0.00071 2.06330 A27 1.88295 0.00007 0.00027 0.00015 0.00042 1.88338 A28 1.88687 0.00010 0.00031 -0.00042 -0.00011 1.88676 A29 2.09484 0.00036 0.00024 -0.00634 -0.00606 2.08878 A30 2.09920 -0.00046 -0.00050 0.00307 0.00262 2.10182 A31 2.08875 0.00014 0.00038 0.00323 0.00366 2.09241 A32 2.15666 0.00070 -0.00055 -0.00367 -0.00422 2.15244 A33 1.94441 -0.00029 0.00011 0.00029 0.00040 1.94481 A34 1.92829 0.00171 0.00021 0.00093 0.00113 1.92942 A35 1.83065 -0.00023 0.00003 0.00139 0.00142 1.83206 A36 1.92641 -0.00048 0.00040 -0.00283 -0.00244 1.92397 A37 1.90522 -0.00010 -0.00031 0.00011 -0.00020 1.90502 A38 1.92673 -0.00062 -0.00047 0.00033 -0.00013 1.92660 A39 1.90015 -0.00033 -0.00021 0.00010 -0.00012 1.90003 A40 1.93893 0.00015 0.00117 0.00044 0.00161 1.94054 A41 1.94646 0.00023 -0.00018 -0.00254 -0.00273 1.94373 A42 1.90908 0.00005 -0.00050 -0.00019 -0.00069 1.90839 A43 1.85464 0.00010 -0.00015 0.00025 0.00010 1.85474 A44 1.91240 -0.00020 -0.00020 0.00194 0.00175 1.91415 A45 1.92803 -0.00033 0.00005 -0.00281 -0.00276 1.92527 A46 1.95887 0.00028 -0.00048 0.00008 -0.00038 1.95850 A47 1.88948 -0.00166 -0.00144 0.00254 0.00110 1.89057 A48 1.82351 0.00013 0.00022 0.00077 0.00099 1.82450 A49 1.90947 0.00076 0.00195 -0.00311 -0.00115 1.90831 A50 1.95392 0.00091 -0.00016 0.00220 0.00204 1.95596 A51 1.92488 -0.00004 -0.00193 0.00545 0.00352 1.92841 A52 1.85598 -0.00004 0.00078 -0.00258 -0.00181 1.85417 A53 1.96003 -0.00059 -0.00043 -0.00082 -0.00126 1.95876 A54 1.88813 0.00006 -0.00052 0.00180 0.00128 1.88941 A55 1.89993 0.00038 0.00245 -0.00384 -0.00139 1.89853 A56 1.93351 0.00024 -0.00045 0.00026 -0.00018 1.93333 A57 1.91270 0.00034 -0.00036 0.00133 0.00097 1.91366 A58 1.88266 -0.00022 0.00034 0.00114 0.00149 1.88415 A59 1.96901 -0.00015 0.00013 -0.00271 -0.00258 1.96643 A60 1.89748 -0.00005 0.00045 -0.00088 -0.00043 1.89705 A61 1.95089 -0.00042 -0.00112 -0.00055 -0.00167 1.94922 A62 1.84762 0.00051 0.00067 0.00176 0.00243 1.85005 A63 1.89615 0.00132 0.00029 0.00277 0.00307 1.89921 A64 1.89042 -0.00111 -0.00086 -0.00230 -0.00317 1.88725 A65 1.92290 -0.00041 -0.00088 -0.00133 -0.00222 1.92069 A66 1.91899 -0.00014 0.00171 0.00243 0.00414 1.92314 A67 1.91424 0.00006 0.00031 -0.00121 -0.00089 1.91335 A68 1.92085 0.00028 -0.00058 -0.00032 -0.00089 1.91996 A69 1.97743 -0.00025 -0.00103 0.00110 0.00007 1.97750 A70 2.02970 0.00016 0.00172 -0.00582 -0.00410 2.02560 A71 1.90790 -0.00164 -0.00225 0.00414 0.00189 1.90979 A72 1.87843 -0.00070 -0.00029 0.00026 -0.00003 1.87841 A73 1.96659 -0.00019 -0.00018 0.00167 0.00148 1.96807 A74 2.14438 -0.00027 -0.00046 -0.00177 -0.00224 2.14214 A75 2.17071 0.00045 0.00071 -0.00044 0.00026 2.17097 A76 2.01243 0.00015 -0.00006 0.00030 0.00024 2.01267 A77 1.92661 0.00000 0.00004 -0.00001 0.00003 1.92664 A78 1.92628 -0.00004 -0.00003 0.00009 0.00006 1.92634 A79 1.83872 -0.00006 -0.00020 0.00045 0.00025 1.83897 A80 1.90500 0.00001 0.00007 -0.00031 -0.00024 1.90476 A81 1.93360 0.00003 0.00007 -0.00014 -0.00007 1.93353 A82 1.93318 0.00005 0.00004 -0.00006 -0.00002 1.93316 A83 1.89713 -0.00004 0.00006 -0.00197 -0.00191 1.89522 A84 1.91351 0.00025 -0.00049 0.00468 0.00411 1.91762 A85 1.91146 -0.00029 -0.00096 -0.00320 -0.00410 1.90736 A86 1.91374 -0.00015 0.00080 -0.00055 0.00027 1.91401 A87 1.88521 0.00040 0.00228 -0.00125 0.00100 1.88621 A88 1.94207 -0.00018 -0.00162 0.00208 0.00050 1.94257 A89 1.93537 0.00002 -0.00005 -0.00062 -0.00065 1.93472 A90 1.95990 0.00023 -0.00015 0.00005 -0.00012 1.95979 A91 1.89587 0.00000 0.00005 -0.00159 -0.00155 1.89432 A92 1.82185 -0.00015 -0.00011 0.00018 0.00007 1.82192 A93 1.93381 -0.00001 0.00144 -0.00342 -0.00198 1.93183 A94 1.91676 -0.00010 -0.00117 0.00548 0.00432 1.92108 A95 1.90232 -0.00011 -0.00114 0.00107 -0.00008 1.90224 A96 1.87693 -0.00005 -0.00038 0.00109 0.00072 1.87765 A97 1.96426 0.00008 -0.00059 0.00080 0.00020 1.96446 A98 1.89619 0.00006 0.00062 -0.00043 0.00020 1.89639 A99 1.88382 -0.00004 0.00101 -0.00337 -0.00236 1.88146 A100 1.93918 0.00006 0.00048 0.00084 0.00132 1.94050 A101 1.92192 -0.00039 -0.00038 -0.00323 -0.00368 1.91824 A102 1.91119 0.00027 0.00122 -0.00300 -0.00176 1.90942 A103 1.90512 -0.00001 -0.00144 0.00465 0.00324 1.90836 A104 1.90340 -0.00004 0.00010 -0.00027 -0.00015 1.90325 A105 1.95950 0.00026 -0.00038 0.00270 0.00234 1.96184 A106 1.86143 -0.00007 0.00097 -0.00093 0.00003 1.86146 A107 1.89022 -0.00143 -0.00299 0.00649 0.00353 1.89375 A108 1.92117 0.00105 0.00194 0.00064 0.00260 1.92377 A109 1.92245 0.00021 -0.00065 -0.00053 -0.00119 1.92126 A110 1.91860 0.00009 -0.00002 0.00071 0.00056 1.91917 A111 1.90003 0.00022 0.00089 -0.00418 -0.00325 1.89678 A112 1.91116 -0.00016 0.00077 -0.00307 -0.00227 1.90889 A113 1.95488 -0.00057 -0.00013 0.00417 0.00400 1.95888 A114 2.05420 -0.00077 0.00014 0.00080 0.00094 2.05514 A115 1.86540 -0.00015 -0.00054 0.00219 0.00165 1.86705 A116 1.87512 0.00015 -0.00041 0.00167 0.00126 1.87638 A117 1.98268 0.00007 0.00094 -0.00144 -0.00081 1.98187 A118 2.11328 0.00127 0.00014 -0.00274 -0.00290 2.11038 A119 2.18691 -0.00132 -0.00098 0.00509 0.00381 2.19072 A120 2.02525 -0.00115 -0.00088 0.00443 0.00355 2.02881 A121 1.92682 0.00006 0.00065 -0.00136 -0.00071 1.92612 A122 1.90373 0.00016 0.00049 -0.00272 -0.00223 1.90150 A123 1.83430 0.00008 0.00007 -0.00064 -0.00057 1.83373 A124 1.92418 -0.00019 -0.00031 0.00282 0.00250 1.92668 A125 1.93598 0.00005 0.00030 -0.00122 -0.00092 1.93506 A126 1.93685 -0.00015 -0.00117 0.00288 0.00172 1.93856 A127 1.88950 -0.00010 0.00088 -0.00088 -0.00001 1.88949 A128 1.97606 0.00011 -0.00084 0.00190 0.00106 1.97712 A129 1.96868 0.00072 0.00092 -0.00101 -0.00008 1.96861 A130 1.83464 0.00015 -0.00035 0.00079 0.00044 1.83508 A131 1.86680 -0.00010 -0.00043 0.00023 -0.00020 1.86661 A132 1.91963 -0.00081 -0.00023 -0.00099 -0.00122 1.91841 A133 1.94102 -0.00003 0.00019 -0.00042 -0.00024 1.94079 A134 1.90566 -0.00006 -0.00057 -0.00162 -0.00220 1.90346 A135 1.95136 0.00017 0.00034 -0.00065 -0.00031 1.95105 A136 1.89856 -0.00006 0.00020 -0.00285 -0.00265 1.89591 A137 1.88710 -0.00022 -0.00033 0.00200 0.00168 1.88877 A138 1.87842 0.00021 0.00017 0.00362 0.00379 1.88221 A139 1.95505 0.00003 -0.00053 0.00052 -0.00002 1.95503 A140 1.89179 -0.00010 0.00079 -0.00229 -0.00150 1.89028 A141 1.90508 0.00001 0.00093 -0.00556 -0.00463 1.90045 A142 1.89957 0.00002 -0.00020 0.00180 0.00160 1.90116 A143 1.88665 -0.00003 -0.00100 0.00471 0.00371 1.89036 A144 1.92594 0.00008 0.00000 0.00088 0.00087 1.92681 A145 1.93219 -0.00016 -0.00019 -0.00004 -0.00023 1.93196 A146 1.86292 -0.00003 0.00019 -0.00104 -0.00084 1.86208 A147 1.96594 0.00041 0.00049 -0.00048 0.00001 1.96595 A148 1.88190 0.00016 -0.00067 0.00112 0.00045 1.88234 A149 1.96445 -0.00044 -0.00005 0.00106 0.00101 1.96546 A150 1.84961 0.00009 0.00020 -0.00068 -0.00049 1.84912 A151 1.88633 0.00056 -0.00010 -0.00049 -0.00058 1.88575 A152 1.94221 -0.00086 -0.00134 0.00378 0.00244 1.94465 A153 1.90420 0.00019 0.00081 -0.00111 -0.00030 1.90391 A154 1.91513 0.00019 0.00033 -0.00258 -0.00226 1.91288 A155 1.90713 -0.00018 0.00079 -0.00159 -0.00079 1.90634 A156 1.90844 0.00011 -0.00046 0.00188 0.00142 1.90986 A157 1.98906 -0.00023 -0.00064 -0.00070 -0.00135 1.98772 A158 1.82986 -0.00005 -0.00003 -0.00168 -0.00171 1.82815 A159 1.89272 0.00010 -0.00014 0.00330 0.00315 1.89587 A160 1.89398 -0.00017 0.00062 -0.00195 -0.00133 1.89265 A161 1.98077 -0.00091 -0.00039 -0.00130 -0.00170 1.97906 A162 2.15967 0.00037 0.00069 -0.00094 -0.00027 2.15941 A163 2.14259 0.00054 -0.00026 0.00202 0.00175 2.14434 A164 1.85672 0.00095 0.00102 -0.00043 0.00058 1.85731 D1 -0.00178 0.00033 0.00395 -0.00520 -0.00125 -0.00303 D2 -3.10870 0.00010 0.00284 -0.00453 -0.00169 -3.11039 D3 3.07944 0.00021 0.00185 -0.00196 -0.00011 3.07933 D4 -0.02748 -0.00002 0.00074 -0.00129 -0.00055 -0.02803 D5 -0.30739 -0.00009 -0.00334 0.01067 0.00733 -0.30006 D6 2.89195 0.00003 -0.00134 0.00734 0.00601 2.89796 D7 2.62183 -0.00122 -0.01098 -0.00336 -0.01433 2.60750 D8 -0.55020 0.00032 0.00071 -0.00509 -0.00437 -0.55457 D9 -0.57567 -0.00133 -0.01293 -0.00015 -0.01308 -0.58875 D10 2.53548 0.00021 -0.00124 -0.00188 -0.00312 2.53236 D11 0.93947 0.00006 0.00101 0.00711 0.00812 0.94759 D12 -1.11714 -0.00020 0.00115 0.00717 0.00832 -1.10883 D13 3.10401 -0.00008 0.00130 0.00827 0.00957 3.11358 D14 -1.11436 -0.00004 0.00062 0.00719 0.00781 -1.10655 D15 3.11221 -0.00031 0.00076 0.00725 0.00801 3.12022 D16 1.05018 -0.00019 0.00090 0.00835 0.00926 1.05943 D17 3.12294 0.00073 0.00305 0.00667 0.00972 3.13266 D18 1.06633 0.00047 0.00319 0.00673 0.00992 1.07624 D19 -0.99570 0.00059 0.00333 0.00783 0.01117 -0.98454 D20 0.86448 0.00002 0.00128 -0.01188 -0.01060 0.85388 D21 -1.22003 -0.00045 0.00067 -0.01384 -0.01317 -1.23319 D22 2.94414 0.00029 0.00139 -0.01163 -0.01025 2.93389 D23 -2.79061 -0.00119 -0.00434 -0.01336 -0.01770 -2.80830 D24 -0.63039 -0.00041 -0.00229 -0.01291 -0.01520 -0.64559 D25 1.43161 -0.00154 -0.00349 -0.01646 -0.01994 1.41166 D26 0.80739 -0.00035 0.00003 -0.00245 -0.00243 0.80496 D27 2.89032 -0.00031 0.00042 -0.00317 -0.00275 2.88757 D28 -1.32893 -0.00029 0.00037 -0.00376 -0.00339 -1.33231 D29 2.86113 -0.00004 0.00006 -0.00329 -0.00323 2.85789 D30 -1.33913 0.00000 0.00045 -0.00400 -0.00355 -1.34268 D31 0.72481 0.00002 0.00040 -0.00459 -0.00419 0.72062 D32 -1.36319 -0.00013 0.00028 -0.00467 -0.00439 -1.36758 D33 0.71974 -0.00009 0.00067 -0.00538 -0.00471 0.71503 D34 2.78368 -0.00007 0.00062 -0.00598 -0.00535 2.77833 D35 -0.86172 0.00016 0.00052 -0.00676 -0.00624 -0.86796 D36 1.26875 -0.00013 0.00031 -0.00332 -0.00302 1.26573 D37 -2.93823 0.00001 0.00052 -0.00481 -0.00429 -2.94253 D38 -0.27262 -0.00028 -0.00212 0.00099 -0.00112 -0.27374 D39 2.83351 -0.00004 -0.00099 0.00032 -0.00067 2.83283 D40 -2.33122 -0.00027 -0.00322 0.00335 0.00013 -2.33110 D41 0.77490 -0.00003 -0.00210 0.00267 0.00057 0.77547 D42 1.79951 -0.00019 -0.00263 0.00289 0.00025 1.79977 D43 -1.37755 0.00005 -0.00151 0.00221 0.00070 -1.37685 D44 2.88764 -0.00014 -0.00145 -0.00883 -0.01028 2.87736 D45 0.77691 0.00009 -0.00137 -0.01008 -0.01146 0.76545 D46 -1.36755 0.00002 -0.00077 -0.01083 -0.01160 -1.37915 D47 2.10078 0.00016 0.01125 -0.00304 0.00821 2.10899 D48 -2.09843 0.00011 0.01298 0.00013 0.01310 -2.08533 D49 0.00344 -0.00049 0.01122 -0.00248 0.00874 0.01218 D50 -0.33293 -0.00023 0.00512 -0.03426 -0.02914 -0.36207 D51 2.83892 -0.00175 -0.00650 -0.03254 -0.03903 2.79989 D52 -0.58322 -0.00022 0.00554 0.02304 0.02858 -0.55464 D53 1.56472 0.00018 0.00627 0.02027 0.02654 1.59127 D54 -2.64219 0.00018 0.00584 0.02194 0.02778 -2.61441 D55 -3.10990 -0.00039 0.00517 0.00292 0.00810 -3.10180 D56 1.10727 0.00025 0.00504 0.00265 0.00770 1.11497 D57 -1.00720 -0.00004 0.00447 0.00227 0.00673 -1.00046 D58 1.06993 -0.00033 0.00521 0.00281 0.00803 1.07795 D59 -0.99609 0.00031 0.00508 0.00254 0.00762 -0.98846 D60 -3.11055 0.00002 0.00450 0.00216 0.00666 -3.10389 D61 -1.06905 -0.00035 0.00476 0.00180 0.00656 -1.06249 D62 -3.13506 0.00030 0.00463 0.00153 0.00616 -3.12890 D63 1.03366 0.00000 0.00405 0.00115 0.00520 1.03885 D64 1.04715 -0.00051 -0.00282 0.00056 -0.00225 1.04490 D65 -1.05092 -0.00022 -0.00296 0.00029 -0.00267 -1.05359 D66 -3.07749 -0.00025 -0.00239 -0.00101 -0.00339 -3.08088 D67 2.69192 0.00024 -0.00245 -0.01040 -0.01285 2.67907 D68 -0.50628 0.00013 -0.00118 -0.02042 -0.02159 -0.52787 D69 -1.52299 0.00002 -0.00290 -0.01152 -0.01442 -1.53741 D70 1.56200 -0.00008 -0.00163 -0.02154 -0.02316 1.53884 D71 0.53780 0.00003 -0.00368 -0.01059 -0.01427 0.52353 D72 -2.66040 -0.00007 -0.00240 -0.02061 -0.02301 -2.68341 D73 2.96972 0.00019 0.00678 -0.00832 -0.00154 2.96817 D74 0.92648 0.00016 0.00795 -0.01182 -0.00386 0.92262 D75 -1.19104 0.00025 0.00825 -0.00995 -0.00170 -1.19274 D76 0.94231 0.00006 0.00676 -0.00754 -0.00078 0.94153 D77 -1.10093 0.00003 0.00794 -0.01103 -0.00310 -1.10402 D78 3.06474 0.00011 0.00823 -0.00916 -0.00093 3.06380 D79 -1.22303 -0.00010 0.00830 -0.01222 -0.00391 -1.22695 D80 3.01692 -0.00013 0.00948 -0.01571 -0.00623 3.01069 D81 0.89939 -0.00005 0.00977 -0.01384 -0.00407 0.89533 D82 -1.01966 0.00018 -0.00381 0.00249 -0.00133 -1.02098 D83 -3.10914 0.00034 -0.00376 0.00535 0.00159 -3.10755 D84 1.10939 -0.00111 -0.00615 0.00747 0.00133 1.11072 D85 -2.78282 0.00096 0.00789 0.00743 0.01533 -2.76749 D86 -0.68077 0.00001 0.00823 0.00372 0.01195 -0.66881 D87 1.33206 0.00117 0.00962 0.00404 0.01364 1.34570 D88 -0.90274 -0.00017 -0.00275 0.01007 0.00732 -0.89541 D89 1.16031 -0.00017 -0.00221 0.01042 0.00821 1.16852 D90 -3.08851 0.00023 -0.00110 0.01176 0.01065 -3.07786 D91 1.12046 -0.00021 -0.00316 0.01097 0.00781 1.12827 D92 -3.09969 -0.00021 -0.00262 0.01132 0.00870 -3.09099 D93 -1.06532 0.00019 -0.00152 0.01266 0.01114 -1.05417 D94 -3.06043 0.00034 -0.00258 0.01011 0.00753 -3.05290 D95 -0.99739 0.00034 -0.00204 0.01046 0.00842 -0.98897 D96 1.03698 0.00074 -0.00093 0.01179 0.01086 1.04784 D97 0.59733 -0.00007 0.00317 -0.01196 -0.00880 0.58853 D98 2.73395 -0.00025 0.00215 -0.00830 -0.00615 2.72780 D99 -1.47515 0.00020 0.00277 -0.00833 -0.00556 -1.48071 D100 -1.13358 -0.00098 -0.00307 -0.01253 -0.01559 -1.14917 D101 0.93597 -0.00012 -0.00225 -0.00915 -0.01139 0.92458 D102 3.04646 0.00004 -0.00113 -0.00928 -0.01041 3.03605 D103 3.09581 -0.00087 -0.00354 -0.01416 -0.01769 3.07811 D104 -1.11784 -0.00002 -0.00272 -0.01077 -0.01349 -1.13133 D105 0.99266 0.00015 -0.00160 -0.01091 -0.01251 0.98015 D106 1.06260 -0.00122 -0.00399 -0.01545 -0.01943 1.04317 D107 3.13215 -0.00037 -0.00316 -0.01207 -0.01523 3.11692 D108 -1.04054 -0.00020 -0.00204 -0.01220 -0.01425 -1.05479 D109 1.38499 -0.00041 0.00399 -0.01642 -0.01243 1.37255 D110 -0.77991 -0.00042 0.00524 -0.01569 -0.01046 -0.79037 D111 -2.84312 -0.00044 0.00489 -0.01541 -0.01051 -2.85363 D112 2.30622 -0.00013 0.00406 0.00203 0.00612 2.31234 D113 -1.87900 -0.00028 0.00334 0.00726 0.01055 -1.86844 D114 0.23010 0.00034 0.00513 0.00350 0.00863 0.23873 D115 3.10251 -0.00006 0.00140 -0.00739 -0.00600 3.09651 D116 0.01852 0.00008 0.00014 0.00285 0.00300 0.02153 D117 -1.07411 0.00001 -0.00035 0.00163 0.00128 -1.07284 D118 1.03331 0.00000 -0.00026 0.00130 0.00104 1.03435 D119 3.12085 0.00001 -0.00034 0.00154 0.00120 3.12205 D120 -2.62459 0.00033 0.00355 0.02994 0.03348 -2.59111 D121 1.55903 -0.00013 0.00303 0.02477 0.02779 1.58682 D122 -0.53435 -0.00012 0.00155 0.03068 0.03222 -0.50213 D123 1.56689 0.00038 0.00284 0.02902 0.03187 1.59876 D124 -0.53268 -0.00008 0.00232 0.02384 0.02618 -0.50650 D125 -2.62606 -0.00007 0.00084 0.02975 0.03061 -2.59545 D126 -0.56861 0.00062 0.00578 0.02547 0.03126 -0.53735 D127 -2.66818 0.00016 0.00526 0.02030 0.02557 -2.64261 D128 1.52163 0.00017 0.00378 0.02621 0.03000 1.55163 D129 1.25183 0.00011 0.00030 -0.01522 -0.01496 1.23687 D130 -0.82969 0.00010 0.00004 -0.01533 -0.01529 -0.84498 D131 -2.91419 -0.00019 -0.00228 -0.01473 -0.01703 -2.93122 D132 2.14238 0.00033 -0.00192 -0.01242 -0.01439 2.12799 D133 -0.97382 -0.00059 -0.01100 -0.04948 -0.06048 -1.03431 D134 -2.07739 0.00035 -0.00107 -0.01729 -0.01840 -2.09579 D135 1.08959 -0.00056 -0.01016 -0.05436 -0.06449 1.02510 D136 0.02402 0.00032 0.00039 -0.01751 -0.01712 0.00690 D137 -3.09219 -0.00060 -0.00870 -0.05457 -0.06321 3.12779 D138 1.59616 -0.00002 0.00070 0.00162 0.00233 1.59849 D139 -0.45644 0.00000 0.00079 0.00096 0.00174 -0.45470 D140 -2.59782 -0.00009 0.00082 -0.00137 -0.00055 -2.59837 D141 -0.43454 0.00001 0.00096 0.00176 0.00274 -0.43181 D142 -2.48714 0.00003 0.00105 0.00110 0.00215 -2.48499 D143 1.65467 -0.00006 0.00108 -0.00123 -0.00015 1.65452 D144 -2.55798 -0.00001 0.00249 -0.00408 -0.00157 -2.55955 D145 1.67260 0.00000 0.00258 -0.00474 -0.00215 1.67045 D146 -0.46877 -0.00008 0.00262 -0.00707 -0.00445 -0.47322 D147 -0.71070 -0.00003 -0.00200 0.00052 -0.00145 -0.71215 D148 -2.80855 -0.00009 -0.00180 0.00113 -0.00064 -2.80919 D149 1.40077 0.00005 -0.00284 0.00234 -0.00048 1.40029 D150 -2.37209 0.00004 -0.00322 0.01859 0.01536 -2.35674 D151 -0.24209 0.00006 -0.00232 0.01460 0.01228 -0.22982 D152 1.76149 -0.00018 -0.00232 0.01606 0.01375 1.77524 D153 1.07148 0.00016 0.00162 0.00770 0.00929 1.08077 D154 -3.11890 0.00004 0.00228 0.00348 0.00574 -3.11316 D155 -1.08709 0.00010 0.00331 0.00332 0.00662 -1.08048 D156 3.11187 0.00007 0.00088 0.00935 0.01022 3.12209 D157 -1.07851 -0.00005 0.00153 0.00513 0.00666 -1.07185 D158 0.95329 0.00001 0.00257 0.00497 0.00754 0.96084 D159 -1.06689 0.00015 0.00242 0.00814 0.01055 -1.05635 D160 1.02591 0.00003 0.00307 0.00393 0.00699 1.03290 D161 3.05771 0.00009 0.00410 0.00377 0.00787 3.06559 D162 1.13918 -0.00002 0.00245 -0.01722 -0.01476 1.12441 D163 -3.04410 -0.00013 0.00133 -0.01765 -0.01632 -3.06042 D164 -0.96682 -0.00005 0.00300 -0.01977 -0.01677 -0.98359 D165 -2.64837 0.00076 -0.00087 -0.02808 -0.02894 -2.67731 D166 -0.56764 -0.00030 -0.00337 -0.01926 -0.02262 -0.59026 D167 1.51896 -0.00007 -0.00180 -0.02585 -0.02766 1.49130 D168 1.53730 0.00069 -0.00220 -0.02225 -0.02444 1.51287 D169 -2.66515 -0.00036 -0.00469 -0.01343 -0.01811 -2.68327 D170 -0.57855 -0.00014 -0.00313 -0.02002 -0.02315 -0.60171 D171 -0.52175 0.00065 -0.00324 -0.02257 -0.02580 -0.54755 D172 1.55898 -0.00041 -0.00573 -0.01374 -0.01948 1.53950 D173 -2.63760 -0.00018 -0.00417 -0.02034 -0.02452 -2.66213 D174 1.63411 -0.00047 0.00723 -0.02581 -0.01862 1.61549 D175 -0.50206 -0.00014 0.00897 -0.02680 -0.01780 -0.51986 D176 -2.58582 -0.00020 0.00844 -0.02742 -0.01898 -2.60480 D177 2.70515 0.00021 -0.00070 0.00612 0.00542 2.71057 D178 -1.47411 0.00028 -0.00117 0.00492 0.00374 -1.47037 D179 0.63317 0.00000 -0.00206 0.00892 0.00687 0.64004 D180 -3.01246 -0.00025 0.00406 -0.03675 -0.03278 -3.04524 D181 0.10249 0.00076 0.01359 0.00201 0.01568 0.11817 D182 -1.00014 0.00021 -0.00136 0.02722 0.02585 -0.97429 D183 1.11666 0.00012 -0.00102 0.02809 0.02707 1.14373 D184 -3.08873 0.00007 -0.00210 0.02975 0.02765 -3.06108 D185 -2.60105 -0.00044 -0.00194 -0.00212 -0.00406 -2.60511 D186 1.56137 0.00015 -0.00044 -0.00487 -0.00532 1.55605 D187 -0.53094 0.00001 -0.00057 -0.00463 -0.00520 -0.53614 D188 1.65532 -0.00062 -0.00158 -0.00363 -0.00521 1.65011 D189 -0.46545 -0.00003 -0.00008 -0.00639 -0.00647 -0.47192 D190 -2.55776 -0.00017 -0.00021 -0.00614 -0.00635 -2.56410 D191 -0.53883 -0.00020 -0.00134 -0.00302 -0.00436 -0.54319 D192 -2.65960 0.00039 0.00016 -0.00577 -0.00561 -2.66521 D193 1.53128 0.00025 0.00003 -0.00552 -0.00549 1.52579 D194 -0.63798 -0.00014 -0.00117 0.00544 0.00426 -0.63372 D195 -2.69701 -0.00017 -0.00157 0.00499 0.00342 -2.69359 D196 1.58218 0.00025 -0.00078 0.00477 0.00399 1.58617 D197 2.45204 -0.00012 -0.00823 0.00602 -0.00221 2.44984 D198 -0.70787 -0.00036 -0.00526 -0.00739 -0.01265 -0.72052 D199 -1.75567 0.00011 -0.00688 0.00450 -0.00239 -1.75806 D200 1.36760 -0.00013 -0.00392 -0.00891 -0.01283 1.35477 D201 0.22777 -0.00017 -0.00764 0.00506 -0.00258 0.22520 D202 -2.93214 -0.00042 -0.00467 -0.00835 -0.01302 -2.94516 D203 1.57189 -0.00009 -0.00244 -0.00920 -0.01164 1.56025 D204 -0.52419 -0.00006 -0.00238 -0.01025 -0.01262 -0.53681 D205 -2.62251 -0.00010 -0.00340 -0.00668 -0.01009 -2.63259 D206 -0.52329 0.00004 -0.00244 -0.00435 -0.00679 -0.53008 D207 -2.61938 0.00007 -0.00238 -0.00539 -0.00777 -2.62715 D208 1.56549 0.00003 -0.00341 -0.00183 -0.00524 1.56025 D209 -2.59990 -0.00027 -0.00249 -0.00738 -0.00987 -2.60977 D210 1.58720 -0.00024 -0.00243 -0.00843 -0.01086 1.57634 D211 -0.51112 -0.00029 -0.00345 -0.00486 -0.00832 -0.51944 D212 1.17517 -0.00010 0.00281 -0.00056 0.00225 1.17742 D213 -0.94595 0.00002 0.00280 0.00270 0.00550 -0.94046 D214 -2.98660 0.00019 0.00299 -0.00012 0.00287 -2.98374 D215 0.71880 -0.00027 0.00077 -0.04181 -0.04104 0.67776 D216 2.86120 -0.00035 0.00101 -0.04139 -0.04039 2.82081 D217 -1.37387 -0.00043 0.00117 -0.04176 -0.04059 -1.41446 D218 -0.52049 -0.00009 0.00147 0.00238 0.00385 -0.51664 D219 1.52312 0.00000 0.00068 0.00309 0.00378 1.52690 D220 -2.73721 0.00031 0.00130 0.00137 0.00268 -2.73454 D221 1.57105 -0.00019 0.00199 0.00104 0.00303 1.57407 D222 -2.66852 -0.00010 0.00120 0.00175 0.00295 -2.66558 D223 -0.64567 0.00021 0.00182 0.00003 0.00185 -0.64382 D224 -2.62004 -0.00010 0.00130 0.00586 0.00716 -2.61287 D225 -0.57643 -0.00001 0.00052 0.00657 0.00709 -0.56934 D226 1.44642 0.00030 0.00114 0.00485 0.00599 1.45241 D227 1.76754 0.00041 -0.00937 0.09851 0.08915 1.85669 D228 -2.38508 0.00044 -0.01007 0.09868 0.08861 -2.29648 D229 -0.30965 0.00049 -0.01091 0.10422 0.09331 -0.21635 D230 -1.04772 -0.00019 0.00087 0.00234 0.00321 -1.04451 D231 1.03916 0.00008 0.00012 0.00244 0.00256 1.04172 D232 3.13067 0.00005 0.00101 0.00008 0.00108 3.13175 D233 -3.07963 -0.00016 0.00113 0.00296 0.00409 -3.07553 D234 -0.99274 0.00011 0.00038 0.00306 0.00344 -0.98930 D235 1.09877 0.00008 0.00127 0.00069 0.00196 1.10073 D236 1.16982 -0.00011 0.00134 0.00249 0.00384 1.17366 D237 -3.02648 0.00016 0.00059 0.00260 0.00318 -3.02330 D238 -0.93497 0.00012 0.00148 0.00023 0.00171 -0.93326 D239 1.04149 0.00002 0.00400 -0.01125 -0.00726 1.03423 D240 -1.15795 0.00027 0.00389 -0.01167 -0.00778 -1.16573 D241 3.07231 0.00026 0.00461 -0.01317 -0.00856 3.06374 D242 -0.01250 -0.00029 -0.00216 -0.00357 -0.00573 -0.01823 D243 -3.13598 -0.00005 -0.00509 0.00972 0.00464 -3.13134 Item Value Threshold Converged? Maximum Force 0.001839 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.205482 0.001800 NO RMS Displacement 0.049228 0.001200 NO Predicted change in Energy=-3.301841D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 15:10:45 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 -7.428198 0.853006 0.639752 2 6 0 -5.562635 -0.134700 -0.508711 3 6 0 -6.409442 -0.093011 -1.779902 4 6 0 -7.851027 -0.489253 -1.418326 5 6 0 -8.298012 0.240052 -0.180022 6 1 0 -6.010599 -0.827576 -2.483558 7 1 0 -8.490238 -0.203394 -2.266160 8 1 0 -9.353926 0.311355 0.058666 9 1 0 -5.648988 -1.112637 -0.023623 10 8 0 -6.072471 0.870198 0.433070 11 8 0 -4.255641 0.204443 -0.792975 12 8 0 -6.356848 1.164985 -2.420934 13 1 0 -6.533992 1.847872 -1.753556 14 8 0 -7.851699 -1.913413 -1.249307 15 1 0 -8.670748 -2.162431 -0.792896 16 6 0 -7.915252 1.643446 1.830063 17 8 0 -7.151197 1.723236 2.934507 18 8 0 -8.977527 2.222061 1.788511 19 6 0 -6.106851 0.779613 3.244752 20 1 0 -6.346287 -0.219142 2.869145 21 1 0 -5.152499 1.117099 2.837710 22 1 0 -6.066661 0.751947 4.335343 23 6 0 -2.213421 -1.073396 -0.556524 24 6 0 -0.876494 0.767447 -1.216396 25 6 0 -1.796597 1.784005 -0.507803 26 6 0 -2.548109 1.111847 0.652792 27 6 0 -3.232653 -0.171917 0.151349 28 1 0 -1.454656 -1.394491 0.173649 29 1 0 -2.535220 2.104390 -1.256830 30 1 0 -1.813741 0.841707 1.419046 31 1 0 -3.678600 -0.711203 0.992229 32 1 0 -0.478740 1.196250 -2.144353 33 8 0 -1.574533 -0.385093 -1.630005 34 8 0 0.194535 0.456552 -0.347612 35 8 0 -1.078480 2.895647 -0.002977 36 1 0 -0.333136 3.096526 -0.596847 37 8 0 -3.466506 1.981167 1.282851 38 1 0 -4.261379 2.027239 0.721924 39 6 0 -2.868071 -2.347472 -1.080786 40 8 0 -2.226455 -2.862976 -2.133007 41 8 0 -3.826728 -2.863232 -0.541608 42 6 0 -2.764835 -4.100594 -2.637168 43 1 0 -2.714373 -4.877945 -1.870762 44 1 0 -3.805001 -3.966229 -2.943011 45 1 0 -2.141235 -4.359631 -3.492207 46 6 0 2.601740 0.690760 -0.405623 47 6 0 3.761129 -1.229154 0.382183 48 6 0 2.976671 -2.005559 -0.712637 49 6 0 1.500700 -1.588050 -0.660325 50 6 0 1.369243 -0.069983 -0.963973 51 1 0 3.366041 0.738405 -1.187678 52 1 0 3.047670 -3.075533 -0.475756 53 1 0 0.937313 -2.151482 -1.408294 54 1 0 1.325273 0.080941 -2.045868 55 1 0 3.792785 -1.797235 1.314328 56 8 0 3.123363 0.000928 0.737092 57 8 0 5.060555 -0.979568 -0.091448 58 8 0 3.455200 -1.738147 -2.014540 59 1 0 4.368804 -2.075744 -2.056894 60 8 0 0.955774 -1.937398 0.610451 61 1 0 1.053347 -1.166264 1.192055 62 6 0 2.196221 2.115769 -0.053993 63 8 0 2.412034 2.430621 1.219454 64 8 0 1.743025 2.864749 -0.901291 65 6 0 1.934010 3.729154 1.648083 66 1 0 2.355720 4.515933 1.018886 67 1 0 0.843850 3.741445 1.592972 68 1 0 2.275352 3.830836 2.677756 69 6 0 7.412175 -1.491040 -0.045685 70 6 0 7.431686 0.893076 -0.446549 71 6 0 6.730679 1.247583 0.891380 72 6 0 6.400620 -0.008294 1.721040 73 6 0 6.152252 -1.217742 0.801734 74 1 0 8.059551 -2.176675 0.512776 75 1 0 5.799176 1.777047 0.662105 76 1 0 7.285608 -0.225023 2.329406 77 1 0 5.929796 -2.099691 1.412088 78 1 0 6.700444 0.727606 -1.245165 79 8 0 8.207998 -0.323634 -0.268130 80 8 0 8.291496 1.885591 -0.850329 81 1 0 8.714050 2.199710 -0.025690 82 8 0 7.601632 2.081490 1.664437 83 1 0 7.259956 2.987067 1.645390 84 8 0 5.345362 0.205349 2.633838 85 1 0 4.551160 0.472604 2.131131 86 6 0 7.089899 -2.174021 -1.395400 87 8 0 7.824944 -1.712071 -2.413302 88 8 0 6.276636 -3.061974 -1.522186 89 1 0 8.404105 -1.009342 -2.041509 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1303005 0.0230346 0.0210108 Leave Link 202 at Sat Mar 29 15:10:45 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 7753.0872626367 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 Sat Mar 29 15:10:45 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= 9.97D-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= 704 704 704 704 704 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 15:10:48 2014, MaxMem= 1048576000 cpu: 20.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 15:10:48 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= 0.003088 0.005954 -0.007509 Rot= 1.000000 0.000484 -0.000159 0.000178 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= -2856.87587309974 Leave Link 401 at Sat Mar 29 15:10:54 2014, MaxMem= 1048576000 cpu: 45.1 (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= -2856.96025448052 DIIS: error= 1.36D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96025448052 IErMin= 1 ErrMin= 1.36D-03 ErrMax= 1.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-03 BMatP= 6.50D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.397 Goal= None Shift= 0.000 GapD= 1.397 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.67D-04 MaxDP=1.80D-02 OVMax= 1.36D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.67D-04 CP: 1.00D+00 E= -2856.97207749568 Delta-E= -0.011823015164 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97207749568 IErMin= 2 ErrMin= 1.74D-04 ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 6.50D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 Coeff-Com: -0.592D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.591D-01 0.106D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.97D-05 MaxDP=2.10D-03 DE=-1.18D-02 OVMax= 2.29D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.63D-05 CP: 1.00D+00 1.08D+00 E= -2856.97212491344 Delta-E= -0.000047417754 Rises=F Damp=F DIIS: error= 2.29D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97212491344 IErMin= 2 ErrMin= 1.74D-04 ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 1.12D-04 IDIUse=3 WtCom= 3.98D-01 WtEn= 6.02D-01 Coeff-Com: -0.454D-01 0.612D+00 0.434D+00 Coeff-En: 0.000D+00 0.354D+00 0.646D+00 Coeff: -0.181D-01 0.457D+00 0.561D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.04D-05 MaxDP=2.75D-03 DE=-4.74D-05 OVMax= 2.26D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.16D-05 CP: 1.00D+00 1.09D+00 3.66D-01 E= -2856.97219583920 Delta-E= -0.000070925758 Rises=F Damp=F DIIS: error= 1.90D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97219583920 IErMin= 2 ErrMin= 1.74D-04 ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-05 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 Coeff-Com: -0.171D-01 0.194D+00 0.384D+00 0.439D+00 Coeff-En: 0.000D+00 0.000D+00 0.320D+00 0.680D+00 Coeff: -0.171D-01 0.194D+00 0.384D+00 0.440D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.20D-06 MaxDP=1.42D-03 DE=-7.09D-05 OVMax= 1.23D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 3.36D-06 CP: 1.00D+00 1.09D+00 5.73D-01 5.58D-01 E= -2856.97224112074 Delta-E= -0.000045281542 Rises=F Damp=F DIIS: error= 4.41D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97224112074 IErMin= 5 ErrMin= 4.41D-05 ErrMax= 4.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-06 BMatP= 6.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.574D-02 0.544D-01 0.199D+00 0.286D+00 0.466D+00 Coeff: -0.574D-02 0.544D-01 0.199D+00 0.286D+00 0.466D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=2.68D-04 DE=-4.53D-05 OVMax= 2.56D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97222890635 Delta-E= 0.000012214387 Rises=F Damp=F DIIS: error= 7.19D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97222890635 IErMin= 1 ErrMin= 7.19D-05 ErrMax= 7.19D-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= 0.205 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=2.68D-04 DE= 1.22D-05 OVMax= 2.52D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.43D-05 CP: 1.00D+00 E= -2856.97223564554 Delta-E= -0.000006739194 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97223564554 IErMin= 2 ErrMin= 1.67D-05 ErrMax= 1.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-07 BMatP= 7.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.796D-01 0.920D+00 Coeff: 0.796D-01 0.920D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=2.61D-04 DE=-6.74D-06 OVMax= 2.53D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.99D-06 CP: 1.00D+00 1.01D+00 E= -2856.97223480578 Delta-E= 0.000000839767 Rises=F Damp=F DIIS: error= 3.41D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97223564554 IErMin= 2 ErrMin= 1.67D-05 ErrMax= 3.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 5.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.617D-02 0.647D+00 0.359D+00 Coeff: -0.617D-02 0.647D+00 0.359D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=1.95D-04 DE= 8.40D-07 OVMax= 1.88D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.99D-07 CP: 1.00D+00 1.01D+00 3.70D-01 E= -2856.97223601830 Delta-E= -0.000001212522 Rises=F Damp=F DIIS: error= 3.49D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97223601830 IErMin= 4 ErrMin= 3.49D-06 ErrMax= 3.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 5.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-02 0.373D+00 0.218D+00 0.415D+00 Coeff: -0.537D-02 0.373D+00 0.218D+00 0.415D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=2.38D-05 DE=-1.21D-06 OVMax= 2.05D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.01D+00 3.76D-01 6.25D-01 E= -2856.97223603410 Delta-E= -0.000000015802 Rises=F Damp=F DIIS: error= 5.76D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97223603410 IErMin= 5 ErrMin= 5.76D-07 ErrMax= 5.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-02 0.116D+00 0.694D-01 0.216D+00 0.600D+00 Coeff: -0.195D-02 0.116D+00 0.694D-01 0.216D+00 0.600D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.37D-08 MaxDP=4.14D-06 DE=-1.58D-08 OVMax= 3.60D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.46D-08 CP: 1.00D+00 1.01D+00 3.76D-01 6.46D-01 7.88D-01 E= -2856.97223603509 Delta-E= -0.000000000990 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97223603509 IErMin= 6 ErrMin= 1.35D-07 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-11 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-03 0.157D-01 0.984D-02 0.571D-01 0.267D+00 0.651D+00 Coeff: -0.361D-03 0.157D-01 0.984D-02 0.571D-01 0.267D+00 0.651D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=9.66D-07 DE=-9.90D-10 OVMax= 9.60D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 9.46D-09 CP: 1.00D+00 1.01D+00 3.76D-01 6.59D-01 8.27D-01 CP: 8.14D-01 E= -2856.97223603496 Delta-E= 0.000000000127 Rises=F Damp=F DIIS: error= 5.77D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.97223603509 IErMin= 7 ErrMin= 5.77D-08 ErrMax= 5.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 6.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-04-0.453D-02-0.245D-02 0.775D-02 0.855D-01 0.376D+00 Coeff-Com: 0.537D+00 Coeff: 0.155D-04-0.453D-02-0.245D-02 0.775D-02 0.855D-01 0.376D+00 Coeff: 0.537D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.89D-09 MaxDP=3.52D-07 DE= 1.27D-10 OVMax= 4.54D-07 SCF Done: E(RB3LYP) = -2856.97223603 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0086 KE= 2.832497375846D+03 PE=-2.219864551857D+04 EE= 8.756088644053D+03 Leave Link 502 at Sat Mar 29 15:13:58 2014, MaxMem= 1048576000 cpu: 1465.8 (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 Sat Mar 29 15:13:58 2014, MaxMem= 1048576000 cpu: 4.5 (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 Sat Mar 29 15:13:58 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 Sat Mar 29 15:14:54 2014, MaxMem= 1048576000 cpu: 441.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.97248650D+00-6.52593993D-01 6.19912675D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048294 -0.000551916 0.000302305 2 6 -0.000025000 0.000345985 0.000730181 3 6 0.000146395 -0.000386412 -0.000254696 4 6 -0.000138140 -0.000432840 0.000161779 5 6 0.000202049 0.000290562 -0.000137251 6 1 0.000037138 0.000159772 -0.000276574 7 1 -0.000236021 -0.000069032 0.000055549 8 1 -0.000123925 0.000172333 0.000050334 9 1 0.000041759 -0.000353622 0.000087241 10 8 0.000167016 -0.000086351 -0.000618143 11 8 0.000191531 0.000001724 0.000084031 12 8 0.000132670 0.000228171 -0.000124777 13 1 -0.000046859 0.000023857 -0.000060773 14 8 -0.000047999 0.000218842 -0.000036558 15 1 0.000035357 -0.000035907 -0.000046157 16 6 0.000883466 0.000270386 -0.000229069 17 8 -0.000370839 -0.000360656 0.000312332 18 8 -0.000575052 -0.000033709 0.000001016 19 6 0.000420359 0.000541460 -0.000301956 20 1 -0.000293937 -0.000356546 -0.000101036 21 1 0.000200105 0.000139011 0.000067352 22 1 0.000042721 0.000068810 0.000109938 23 6 -0.000836558 0.000328760 -0.000307149 24 6 0.000522335 0.000336652 -0.000042036 25 6 0.001785110 0.000584358 0.000490930 26 6 0.000320463 0.000135089 -0.000776312 27 6 -0.000194101 -0.000450591 0.000039604 28 1 0.000058648 0.000039327 0.000328174 29 1 -0.000444051 -0.000221074 -0.000291285 30 1 0.000232374 0.000233919 -0.000003128 31 1 -0.000266831 -0.000116774 0.000121107 32 1 -0.000269692 0.000245506 -0.000167796 33 8 -0.000401230 -0.000203331 -0.000312787 34 8 0.000523072 0.000328720 0.000098344 35 8 0.000371707 -0.000007761 0.000382735 36 1 -0.000518421 -0.000622719 0.000247805 37 8 -0.000367803 -0.000236639 0.000569287 38 1 0.000346846 -0.000073196 0.000036942 39 6 0.000515897 -0.000193040 0.000981756 40 8 0.000387919 0.000029244 -0.000673726 41 8 -0.000468611 0.000418352 0.000002516 42 6 -0.000038082 -0.000020714 -0.000015186 43 1 0.000009960 -0.000027741 0.000110096 44 1 -0.000085472 0.000046274 -0.000015555 45 1 0.000122187 0.000039775 -0.000095947 46 6 -0.002699087 -0.001081717 0.000875797 47 6 -0.000748877 -0.000216481 -0.000212936 48 6 0.000007538 0.000219106 0.000028078 49 6 0.000459598 -0.000047863 0.000226759 50 6 -0.000694582 -0.000884510 -0.000086462 51 1 0.000452386 0.000281158 -0.000303697 52 1 0.000153243 -0.000092090 -0.000017371 53 1 -0.000255415 -0.000036726 0.000029991 54 1 0.000239733 -0.000040270 -0.000141522 55 1 -0.000116287 0.000132866 0.000255384 56 8 0.000958497 -0.000015213 0.000613784 57 8 0.000297143 0.001293977 0.000241943 58 8 -0.000148172 0.000345025 -0.000067081 59 1 -0.000032725 -0.000285007 0.000116860 60 8 -0.000712870 0.000454501 -0.000586255 61 1 0.000505972 -0.000266240 0.000138094 62 6 0.003047930 0.000719954 -0.003349656 63 8 -0.000563106 0.000588470 0.001494963 64 8 -0.000644976 -0.000275940 0.002146167 65 6 0.000474010 -0.001127847 -0.000629796 66 1 -0.000422281 0.000023771 -0.000277875 67 1 -0.000500281 0.000505786 -0.000295721 68 1 -0.000278663 -0.000021701 0.000078895 69 6 -0.000022645 0.000226094 -0.000060215 70 6 0.000514065 0.000099330 0.000192887 71 6 -0.000192310 -0.000405303 0.000522400 72 6 -0.000290336 -0.000062857 -0.000659051 73 6 -0.000064904 0.000129589 0.000109429 74 1 0.000094558 -0.000187146 0.000059835 75 1 -0.000088641 0.000344973 -0.000370880 76 1 0.000062201 -0.000191014 0.000007476 77 1 0.000004431 -0.000090494 0.000150349 78 1 -0.000318590 0.000002902 0.000116076 79 8 -0.000008793 -0.000304843 -0.000207356 80 8 -0.000009611 -0.000418128 -0.000101593 81 1 -0.000071265 0.000315164 0.000051204 82 8 0.000633864 0.000316174 -0.000945665 83 1 -0.000398498 -0.000244476 0.000664291 84 8 -0.000771931 0.000326554 -0.000291255 85 1 -0.000091710 -0.000483560 -0.000147031 86 6 0.000950300 -0.000165772 0.000119253 87 8 -0.000286462 0.000103814 0.000349255 88 8 -0.000561205 -0.000204822 -0.000122529 89 1 0.000238586 0.000334495 -0.000198678 ------------------------------------------------------------------- Cartesian Forces: Max 0.003349656 RMS 0.000521026 Leave Link 716 at Sat Mar 29 15:14:54 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 0.003574976 RMS 0.000519100 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 = .51910D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 15 16 17 DE= -1.42D-04 DEPred=-3.30D-04 R= 4.30D-01 Trust test= 4.30D-01 RLast= 2.84D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 -1 1 0 -1 0 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00228 0.00327 0.00424 0.00487 0.00503 Eigenvalues --- 0.00519 0.00543 0.00569 0.00614 0.00655 Eigenvalues --- 0.00852 0.00994 0.01009 0.01054 0.01084 Eigenvalues --- 0.01182 0.01279 0.01281 0.01331 0.01361 Eigenvalues --- 0.01378 0.01404 0.01410 0.01442 0.01472 Eigenvalues --- 0.01509 0.01526 0.01532 0.01549 0.01570 Eigenvalues --- 0.01600 0.01628 0.01686 0.01812 0.01937 Eigenvalues --- 0.01982 0.02204 0.02210 0.02287 0.02346 Eigenvalues --- 0.02488 0.02700 0.02969 0.03067 0.03127 Eigenvalues --- 0.03310 0.03655 0.03862 0.04127 0.04252 Eigenvalues --- 0.04381 0.04403 0.04440 0.04511 0.04663 Eigenvalues --- 0.04707 0.04747 0.04845 0.04889 0.04915 Eigenvalues --- 0.04948 0.05017 0.05085 0.05175 0.05247 Eigenvalues --- 0.05326 0.05384 0.05523 0.05562 0.05688 Eigenvalues --- 0.05761 0.05877 0.05955 0.06127 0.06342 Eigenvalues --- 0.06355 0.06397 0.06597 0.06656 0.06773 Eigenvalues --- 0.06834 0.06918 0.06970 0.07081 0.07169 Eigenvalues --- 0.07212 0.07247 0.07468 0.07529 0.07530 Eigenvalues --- 0.07864 0.08212 0.08509 0.08898 0.09410 Eigenvalues --- 0.09540 0.09640 0.09687 0.10162 0.10233 Eigenvalues --- 0.10382 0.10682 0.10687 0.10784 0.10810 Eigenvalues --- 0.11413 0.11672 0.11930 0.12051 0.12786 Eigenvalues --- 0.13280 0.14751 0.14885 0.15614 0.15721 Eigenvalues --- 0.15894 0.15935 0.15953 0.15980 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16009 0.16019 0.16025 Eigenvalues --- 0.16042 0.16210 0.16390 0.16547 0.16719 Eigenvalues --- 0.16811 0.17334 0.17457 0.17549 0.18196 Eigenvalues --- 0.18799 0.19202 0.19279 0.19590 0.19621 Eigenvalues --- 0.19817 0.20155 0.20521 0.21161 0.21227 Eigenvalues --- 0.21995 0.22147 0.23465 0.23841 0.24360 Eigenvalues --- 0.24379 0.24877 0.24977 0.24988 0.25000 Eigenvalues --- 0.25031 0.25146 0.25321 0.25423 0.25641 Eigenvalues --- 0.26143 0.26426 0.26559 0.26761 0.26985 Eigenvalues --- 0.27462 0.27600 0.27766 0.27869 0.27898 Eigenvalues --- 0.28003 0.28221 0.28424 0.29560 0.30328 Eigenvalues --- 0.30499 0.30551 0.30606 0.30686 0.30730 Eigenvalues --- 0.30762 0.30803 0.30816 0.30930 0.30963 Eigenvalues --- 0.31016 0.31057 0.31076 0.31131 0.31152 Eigenvalues --- 0.31171 0.31214 0.31419 0.31497 0.31520 Eigenvalues --- 0.31647 0.31771 0.31797 0.31842 0.31875 Eigenvalues --- 0.31931 0.31945 0.31953 0.32316 0.33028 Eigenvalues --- 0.33400 0.33574 0.34929 0.36863 0.37073 Eigenvalues --- 0.38236 0.38907 0.39662 0.40565 0.40706 Eigenvalues --- 0.40813 0.40867 0.41102 0.41741 0.42023 Eigenvalues --- 0.42171 0.42317 0.42412 0.42745 0.42979 Eigenvalues --- 0.43452 0.43706 0.43787 0.44062 0.44392 Eigenvalues --- 0.44624 0.44693 0.45925 0.46889 0.47146 Eigenvalues --- 0.51806 0.52221 0.52605 0.52972 0.53181 Eigenvalues --- 0.53244 0.53376 0.53643 0.53689 0.53772 Eigenvalues --- 0.53834 0.54024 0.54079 0.54124 0.54387 Eigenvalues --- 0.64563 0.74843 0.88973 0.89653 0.89926 Eigenvalues --- 0.90900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-2.06192808D-04. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 3.33D-04 SmlDif= 1.00D-05 RMS Error= 0.9324475200D-03 NUsed= 4 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.62043 0.29257 0.00136 0.08564 Iteration 1 RMS(Cart)= 0.04361372 RMS(Int)= 0.00019677 Iteration 2 RMS(Cart)= 0.00050575 RMS(Int)= 0.00000931 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000931 ITry= 1 IFail=0 DXMaxC= 1.92D-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 2.53837 -0.00011 -0.00005 0.00013 0.00008 2.53845 R2 2.59176 -0.00037 0.00043 -0.00095 -0.00052 2.59124 R3 2.85271 -0.00007 0.00033 -0.00007 0.00026 2.85297 R4 2.88748 0.00045 0.00040 0.00030 0.00071 2.88818 R5 2.06934 0.00035 0.00017 0.00012 0.00029 2.06963 R6 2.77520 -0.00061 0.00101 -0.00355 -0.00253 2.77266 R7 2.60759 -0.00040 -0.00024 0.00098 0.00074 2.60833 R8 2.90668 0.00050 0.00056 -0.00021 0.00035 2.90704 R9 2.06473 0.00008 0.00008 -0.00009 -0.00001 2.06472 R10 2.66997 0.00031 0.00017 0.00022 0.00039 2.67036 R11 2.84407 0.00016 0.00015 0.00034 0.00049 2.84456 R12 2.07795 0.00008 0.00008 0.00011 0.00019 2.07814 R13 2.71016 -0.00019 -0.00038 0.00022 -0.00016 2.71000 R14 2.05017 0.00014 0.00014 -0.00006 0.00007 2.05024 R15 2.72534 -0.00032 -0.00010 -0.00054 -0.00064 2.72470 R16 1.83518 -0.00002 0.00003 -0.00011 -0.00008 1.83510 R17 1.83329 -0.00004 -0.00002 -0.00002 -0.00004 1.83325 R18 2.54233 0.00007 -0.00010 0.00069 0.00059 2.54292 R19 2.28723 0.00049 0.00036 -0.00024 0.00011 2.28735 R20 2.72366 -0.00004 0.00005 -0.00029 -0.00024 2.72341 R21 2.06657 0.00042 0.00037 0.00028 0.00065 2.06722 R22 2.06177 0.00019 -0.00001 -0.00035 -0.00035 2.06141 R23 2.06298 0.00011 0.00015 -0.00014 0.00002 2.06300 R24 2.89849 -0.00073 -0.00124 0.00071 -0.00053 2.89795 R25 2.08040 0.00025 0.00027 -0.00002 0.00026 2.08065 R26 2.69529 0.00010 0.00057 -0.00044 0.00013 2.69543 R27 2.88249 -0.00053 -0.00060 0.00006 -0.00054 2.88195 R28 2.91660 -0.00075 0.00015 -0.00188 -0.00173 2.91487 R29 2.07283 0.00014 0.00004 0.00015 0.00019 2.07303 R30 2.66356 0.00020 0.00028 0.00011 0.00039 2.66395 R31 2.67150 -0.00126 -0.00049 -0.00010 -0.00059 2.67092 R32 2.90523 -0.00017 -0.00016 0.00016 0.00000 2.90523 R33 2.07806 0.00043 0.00047 0.00011 0.00058 2.07864 R34 2.67667 -0.00035 -0.00031 -0.00090 -0.00121 2.67546 R35 2.90803 0.00035 0.00086 -0.00090 -0.00004 2.90799 R36 2.06959 0.00010 0.00010 -0.00008 0.00002 2.06961 R37 2.66990 0.00009 0.00044 -0.00060 -0.00016 2.66974 R38 2.06731 0.00026 0.00023 0.00005 0.00028 2.06759 R39 2.69714 -0.00121 -0.00057 -0.00066 -0.00123 2.69591 R40 1.84049 -0.00068 -0.00035 -0.00021 -0.00056 1.83993 R41 1.84050 -0.00031 -0.00014 -0.00005 -0.00019 1.84032 R42 2.52445 0.00070 0.00075 -0.00019 0.00057 2.52502 R43 2.29564 0.00019 -0.00008 0.00019 0.00011 2.29575 R44 2.72260 -0.00003 0.00001 -0.00005 -0.00004 2.72257 R45 2.06508 0.00010 0.00012 -0.00003 0.00009 2.06517 R46 2.06451 0.00009 0.00012 -0.00007 0.00005 2.06456 R47 2.05891 0.00013 0.00016 -0.00004 0.00012 2.05903 R48 2.93336 -0.00142 -0.00227 0.00169 -0.00056 2.93280 R49 2.06840 0.00055 0.00090 -0.00034 0.00056 2.06896 R50 2.70815 -0.00042 -0.00022 0.00040 0.00019 2.70834 R51 2.87756 -0.00010 -0.00090 0.00166 0.00076 2.87832 R52 2.93778 0.00039 0.00077 -0.00123 -0.00048 2.93731 R53 2.06371 0.00015 0.00016 -0.00010 0.00006 2.06377 R54 2.70291 -0.00081 -0.00009 -0.00076 -0.00087 2.70204 R55 2.65581 -0.00005 -0.00053 0.00131 0.00077 2.65658 R56 2.90031 0.00004 0.00007 0.00039 0.00046 2.90077 R57 2.07526 0.00010 -0.00008 0.00027 0.00019 2.07544 R58 2.66943 -0.00010 0.00022 -0.00002 0.00021 2.66964 R59 2.93608 -0.00050 0.00107 -0.00077 0.00031 2.93639 R60 2.06518 0.00013 0.00022 -0.00028 -0.00006 2.06512 R61 2.69501 -0.00037 0.00036 -0.00140 -0.00104 2.69397 R62 2.06595 0.00012 0.00017 -0.00011 0.00006 2.06601 R63 2.70324 -0.00090 -0.00009 0.00001 -0.00009 2.70315 R64 1.84230 0.00006 -0.00010 0.00015 0.00005 1.84235 R65 1.83453 -0.00008 -0.00001 -0.00003 -0.00004 1.83449 R66 2.51225 0.00013 0.00160 -0.00128 0.00032 2.51258 R67 2.30227 -0.00142 -0.00035 -0.00067 -0.00102 2.30125 R68 2.73744 -0.00065 -0.00103 0.00080 -0.00023 2.73721 R69 2.06383 0.00002 0.00016 -0.00013 0.00003 2.06385 R70 2.06287 0.00052 0.00041 -0.00024 0.00017 2.06303 R71 2.05892 -0.00002 0.00003 -0.00007 -0.00003 2.05888 R72 2.91546 0.00020 -0.00011 0.00036 0.00025 2.91571 R73 2.07101 0.00020 0.00017 0.00000 0.00017 2.07118 R74 2.70281 -0.00013 0.00008 -0.00042 -0.00034 2.70247 R75 2.92270 -0.00023 0.00018 -0.00082 -0.00064 2.92206 R76 2.93190 0.00001 -0.00046 0.00083 0.00037 2.93227 R77 2.06999 0.00013 0.00009 0.00012 0.00021 2.07020 R78 2.74816 0.00024 -0.00089 0.00067 -0.00022 2.74794 R79 2.59615 -0.00011 0.00144 -0.00170 -0.00025 2.59590 R80 2.91196 -0.00015 0.00020 -0.00011 0.00009 2.91204 R81 2.07061 0.00032 0.00067 -0.00077 -0.00010 2.07051 R82 2.70672 0.00003 -0.00121 0.00178 0.00057 2.70728 R83 2.90894 -0.00126 -0.00020 -0.00055 -0.00075 2.90818 R84 2.07034 0.00009 0.00027 -0.00024 0.00003 2.07037 R85 2.66740 0.00034 -0.00086 0.00182 0.00096 2.66836 R86 2.06996 0.00016 0.00014 -0.00003 0.00011 2.07007 R87 1.84889 0.00011 -0.00049 0.00074 0.00025 1.84914 R88 1.82940 -0.00010 0.00046 -0.00075 -0.00028 1.82912 R89 1.84662 0.00002 0.00016 -0.00030 -0.00014 1.84648 R90 2.52815 0.00001 -0.00005 0.00030 0.00025 2.52840 R91 2.28800 0.00054 0.00014 0.00006 0.00020 2.28820 R92 1.85875 0.00030 0.00001 0.00014 0.00014 1.85889 A1 2.15778 0.00008 -0.00085 0.00019 -0.00066 2.15712 A2 2.10741 0.00008 -0.00130 0.00019 -0.00111 2.10630 A3 2.01661 -0.00015 0.00210 -0.00045 0.00164 2.01825 A4 1.92751 -0.00019 -0.00041 0.00091 0.00051 1.92802 A5 1.89911 0.00010 -0.00126 0.00214 0.00089 1.90000 A6 1.92499 0.00063 0.00035 0.00028 0.00062 1.92561 A7 1.87510 0.00025 0.00068 -0.00064 0.00004 1.87515 A8 1.96648 -0.00021 0.00003 -0.00080 -0.00076 1.96572 A9 1.86791 -0.00059 0.00057 -0.00189 -0.00132 1.86659 A10 1.89316 -0.00033 -0.00105 0.00000 -0.00105 1.89212 A11 1.89140 0.00019 0.00082 0.00062 0.00144 1.89283 A12 1.96180 0.00007 -0.00025 0.00054 0.00029 1.96209 A13 1.89686 0.00011 0.00032 0.00094 0.00125 1.89812 A14 1.95078 0.00016 0.00036 -0.00072 -0.00036 1.95042 A15 1.86797 -0.00019 -0.00014 -0.00132 -0.00145 1.86652 A16 1.92509 -0.00017 0.00000 -0.00003 -0.00003 1.92506 A17 1.87192 0.00013 0.00087 -0.00072 0.00015 1.87207 A18 1.85871 0.00005 -0.00042 0.00080 0.00038 1.85910 A19 1.91322 -0.00006 -0.00028 -0.00027 -0.00054 1.91268 A20 1.96503 0.00013 -0.00011 0.00066 0.00055 1.96558 A21 1.92703 -0.00008 -0.00001 -0.00048 -0.00050 1.92653 A22 2.13051 0.00005 0.00050 0.00022 0.00073 2.13124 A23 2.05554 -0.00013 -0.00041 -0.00024 -0.00064 2.05490 A24 2.09662 0.00008 -0.00008 -0.00005 -0.00013 2.09649 A25 2.01666 0.00007 -0.00085 0.00000 -0.00083 2.01583 A26 2.06330 -0.00136 -0.00046 -0.00130 -0.00176 2.06154 A27 1.88338 0.00010 -0.00011 0.00002 -0.00009 1.88329 A28 1.88676 0.00008 0.00018 -0.00008 0.00010 1.88687 A29 2.08878 0.00008 0.00239 0.00103 0.00344 2.09222 A30 2.10182 -0.00014 -0.00118 -0.00042 -0.00158 2.10024 A31 2.09241 0.00006 -0.00127 -0.00064 -0.00189 2.09052 A32 2.15244 0.00016 0.00141 0.00362 0.00502 2.15746 A33 1.94481 -0.00021 -0.00049 -0.00050 -0.00099 1.94382 A34 1.92942 0.00008 0.00031 0.00320 0.00351 1.93293 A35 1.83206 -0.00006 -0.00074 -0.00053 -0.00127 1.83079 A36 1.92397 0.00021 0.00109 -0.00107 0.00002 1.92399 A37 1.90502 0.00005 -0.00003 -0.00009 -0.00012 1.90490 A38 1.92660 -0.00009 -0.00025 -0.00102 -0.00127 1.92533 A39 1.90003 -0.00038 -0.00042 -0.00135 -0.00177 1.89826 A40 1.94054 0.00043 -0.00031 0.00060 0.00029 1.94083 A41 1.94373 0.00009 0.00143 0.00058 0.00201 1.94574 A42 1.90839 0.00000 0.00028 -0.00035 -0.00008 1.90831 A43 1.85474 0.00014 -0.00006 -0.00002 -0.00008 1.85465 A44 1.91415 -0.00030 -0.00091 0.00049 -0.00042 1.91373 A45 1.92527 0.00024 0.00093 -0.00074 0.00019 1.92546 A46 1.95850 0.00061 0.00021 -0.00089 -0.00068 1.95782 A47 1.89057 -0.00215 -0.00158 -0.00202 -0.00360 1.88697 A48 1.82450 -0.00018 -0.00009 0.00213 0.00205 1.82654 A49 1.90831 0.00093 0.00101 0.00202 0.00304 1.91135 A50 1.95596 0.00069 -0.00036 -0.00028 -0.00064 1.95531 A51 1.92841 -0.00020 -0.00145 0.00235 0.00091 1.92931 A52 1.85417 -0.00011 0.00074 -0.00192 -0.00118 1.85300 A53 1.95876 0.00016 -0.00013 -0.00039 -0.00051 1.95825 A54 1.88941 0.00003 -0.00044 0.00067 0.00023 1.88964 A55 1.89853 -0.00019 0.00063 -0.00271 -0.00208 1.89646 A56 1.93333 0.00031 0.00060 0.00214 0.00274 1.93607 A57 1.91366 0.00024 0.00020 0.00196 0.00216 1.91582 A58 1.88415 -0.00018 -0.00071 -0.00020 -0.00091 1.88324 A59 1.96643 0.00026 0.00079 -0.00096 -0.00017 1.96626 A60 1.89705 0.00000 0.00019 0.00068 0.00087 1.89792 A61 1.94922 -0.00024 0.00037 -0.00245 -0.00209 1.94713 A62 1.85005 -0.00009 -0.00094 0.00106 0.00012 1.85016 A63 1.89921 -0.00030 -0.00078 0.00321 0.00243 1.90164 A64 1.88725 0.00068 0.00142 -0.00340 -0.00197 1.88527 A65 1.92069 -0.00012 0.00027 -0.00119 -0.00092 1.91976 A66 1.92314 -0.00033 -0.00142 0.00103 -0.00039 1.92275 A67 1.91335 0.00012 0.00033 0.00073 0.00106 1.91441 A68 1.91996 -0.00004 0.00018 -0.00040 -0.00022 1.91974 A69 1.97750 -0.00048 -0.00028 -0.00091 -0.00118 1.97632 A70 2.02560 0.00345 0.00207 -0.00075 0.00133 2.02693 A71 1.90979 -0.00086 -0.00205 -0.00035 -0.00240 1.90739 A72 1.87841 -0.00031 -0.00025 -0.00216 -0.00241 1.87600 A73 1.96807 -0.00030 -0.00095 0.00039 -0.00057 1.96750 A74 2.14214 -0.00019 0.00098 -0.00030 0.00067 2.14281 A75 2.17097 0.00052 0.00013 0.00023 0.00036 2.17133 A76 2.01267 0.00010 -0.00007 0.00048 0.00041 2.01308 A77 1.92664 -0.00006 0.00001 -0.00020 -0.00019 1.92645 A78 1.92634 -0.00002 -0.00007 -0.00001 -0.00009 1.92625 A79 1.83897 -0.00011 -0.00016 -0.00001 -0.00016 1.83881 A80 1.90476 0.00004 0.00012 -0.00007 0.00005 1.90481 A81 1.93353 0.00008 0.00005 0.00013 0.00019 1.93372 A82 1.93316 0.00006 0.00003 0.00016 0.00019 1.93336 A83 1.89522 0.00063 0.00076 -0.00058 0.00018 1.89540 A84 1.91762 -0.00024 -0.00200 0.00212 0.00016 1.91778 A85 1.90736 -0.00090 0.00289 0.00090 0.00377 1.91112 A86 1.91401 -0.00003 -0.00030 -0.00073 -0.00104 1.91298 A87 1.88621 -0.00027 -0.00054 -0.00314 -0.00366 1.88255 A88 1.94257 0.00082 -0.00074 0.00130 0.00053 1.94310 A89 1.93472 -0.00011 0.00027 0.00136 0.00162 1.93634 A90 1.95979 0.00064 -0.00002 0.00062 0.00060 1.96039 A91 1.89432 0.00119 0.00101 -0.00157 -0.00054 1.89378 A92 1.82192 -0.00029 -0.00028 -0.00013 -0.00041 1.82152 A93 1.93183 -0.00008 0.00083 -0.00127 -0.00043 1.93139 A94 1.92108 -0.00143 -0.00188 0.00104 -0.00084 1.92024 A95 1.90224 -0.00068 -0.00017 0.00080 0.00063 1.90286 A96 1.87765 0.00012 -0.00039 0.00062 0.00024 1.87789 A97 1.96446 0.00030 -0.00007 -0.00031 -0.00037 1.96408 A98 1.89639 0.00030 -0.00005 0.00034 0.00029 1.89667 A99 1.88146 0.00012 0.00120 -0.00171 -0.00050 1.88096 A100 1.94050 -0.00016 -0.00053 0.00030 -0.00023 1.94027 A101 1.91824 -0.00087 0.00163 -0.00135 0.00032 1.91857 A102 1.90942 0.00059 0.00119 -0.00073 0.00046 1.90988 A103 1.90836 0.00025 -0.00178 0.00323 0.00144 1.90980 A104 1.90325 0.00009 -0.00008 -0.00055 -0.00063 1.90262 A105 1.96184 0.00025 -0.00103 0.00130 0.00025 1.96209 A106 1.86146 -0.00027 0.00008 -0.00198 -0.00189 1.85957 A107 1.89375 -0.00224 -0.00244 -0.00018 -0.00265 1.89110 A108 1.92377 0.00074 -0.00085 -0.00002 -0.00088 1.92289 A109 1.92126 0.00096 0.00093 0.00339 0.00433 1.92558 A110 1.91917 0.00080 -0.00051 -0.00041 -0.00085 1.91832 A111 1.89678 0.00012 0.00169 -0.00203 -0.00036 1.89642 A112 1.90889 -0.00038 0.00117 -0.00076 0.00039 1.90928 A113 1.95888 -0.00083 -0.00220 0.00026 -0.00190 1.95698 A114 2.05514 -0.00276 -0.00062 -0.00207 -0.00269 2.05245 A115 1.86705 -0.00037 -0.00100 0.00100 -0.00001 1.86705 A116 1.87638 0.00004 -0.00057 0.00154 0.00097 1.87735 A117 1.98187 0.00194 0.00036 0.00030 0.00063 1.98250 A118 2.11038 0.00057 0.00209 0.00110 0.00316 2.11354 A119 2.19072 -0.00248 -0.00247 -0.00111 -0.00361 2.18711 A120 2.02881 -0.00357 -0.00223 -0.00095 -0.00318 2.02563 A121 1.92612 -0.00007 0.00041 -0.00136 -0.00096 1.92516 A122 1.90150 0.00039 0.00143 0.00009 0.00151 1.90301 A123 1.83373 0.00028 0.00039 0.00011 0.00051 1.83423 A124 1.92668 -0.00067 -0.00164 -0.00044 -0.00208 1.92460 A125 1.93506 0.00025 0.00055 0.00028 0.00083 1.93589 A126 1.93856 -0.00013 -0.00100 0.00134 0.00034 1.93890 A127 1.88949 -0.00008 0.00041 -0.00068 -0.00027 1.88923 A128 1.97712 -0.00014 -0.00059 0.00157 0.00098 1.97810 A129 1.96861 0.00049 0.00007 -0.00059 -0.00051 1.96809 A130 1.83508 0.00021 0.00013 0.00034 0.00047 1.83555 A131 1.86661 -0.00010 0.00025 -0.00038 -0.00013 1.86647 A132 1.91841 -0.00039 -0.00021 -0.00032 -0.00053 1.91788 A133 1.94079 -0.00032 -0.00009 -0.00141 -0.00150 1.93929 A134 1.90346 0.00032 0.00110 -0.00070 0.00039 1.90385 A135 1.95105 0.00011 0.00046 0.00059 0.00105 1.95210 A136 1.89591 -0.00010 0.00127 -0.00187 -0.00060 1.89532 A137 1.88877 0.00005 -0.00124 0.00084 -0.00040 1.88837 A138 1.88221 -0.00007 -0.00153 0.00262 0.00108 1.88329 A139 1.95503 -0.00020 -0.00011 0.00061 0.00049 1.95552 A140 1.89028 -0.00005 0.00076 -0.00237 -0.00160 1.88868 A141 1.90045 -0.00002 0.00258 -0.00404 -0.00146 1.89899 A142 1.90116 0.00015 -0.00082 0.00158 0.00077 1.90193 A143 1.89036 0.00015 -0.00208 0.00360 0.00152 1.89188 A144 1.92681 -0.00003 -0.00035 0.00063 0.00029 1.92710 A145 1.93196 0.00006 0.00000 0.00054 0.00053 1.93248 A146 1.86208 -0.00016 0.00047 -0.00029 0.00018 1.86226 A147 1.96595 0.00035 0.00027 -0.00081 -0.00054 1.96541 A148 1.88234 0.00016 -0.00026 0.00054 0.00028 1.88263 A149 1.96546 -0.00070 -0.00086 -0.00053 -0.00139 1.96406 A150 1.84912 0.00032 0.00046 0.00064 0.00109 1.85021 A151 1.88575 0.00131 0.00044 0.00034 0.00077 1.88652 A152 1.94465 -0.00194 -0.00155 -0.00044 -0.00199 1.94267 A153 1.90391 0.00023 0.00025 -0.00039 -0.00014 1.90377 A154 1.91288 0.00046 0.00126 0.00038 0.00164 1.91452 A155 1.90634 -0.00025 0.00046 -0.00181 -0.00135 1.90499 A156 1.90986 0.00022 -0.00082 0.00184 0.00103 1.91089 A157 1.98772 -0.00036 0.00047 -0.00142 -0.00095 1.98677 A158 1.82815 0.00027 0.00093 -0.00027 0.00066 1.82881 A159 1.89587 0.00001 -0.00170 0.00203 0.00033 1.89621 A160 1.89265 -0.00021 0.00052 -0.00100 -0.00048 1.89217 A161 1.97906 -0.00019 0.00032 -0.00010 0.00015 1.97921 A162 2.15941 0.00011 0.00014 -0.00027 -0.00020 2.15921 A163 2.14434 0.00009 -0.00041 0.00089 0.00041 2.14475 A164 1.85731 0.00060 0.00061 0.00084 0.00145 1.85876 D1 -0.00303 -0.00012 0.00228 -0.00224 0.00004 -0.00299 D2 -3.11039 -0.00008 0.00166 -0.00006 0.00160 -3.10879 D3 3.07933 -0.00008 0.00112 -0.00365 -0.00254 3.07679 D4 -0.02803 -0.00004 0.00050 -0.00148 -0.00098 -0.02901 D5 -0.30006 0.00006 -0.00491 0.00205 -0.00286 -0.30292 D6 2.89796 0.00001 -0.00370 0.00338 -0.00032 2.89764 D7 2.60750 0.00036 0.00214 0.01695 0.01909 2.62659 D8 -0.55457 0.00050 0.00220 0.01512 0.01732 -0.53726 D9 -0.58875 0.00040 0.00098 0.01566 0.01664 -0.57211 D10 2.53236 0.00054 0.00104 0.01383 0.01487 2.54723 D11 0.94759 0.00007 -0.00278 0.00262 -0.00016 0.94743 D12 -1.10883 0.00001 -0.00303 0.00116 -0.00187 -1.11069 D13 3.11358 0.00009 -0.00324 0.00207 -0.00117 3.11240 D14 -1.10655 -0.00019 -0.00263 0.00159 -0.00104 -1.10759 D15 3.12022 -0.00024 -0.00288 0.00013 -0.00275 3.11746 D16 1.05943 -0.00017 -0.00309 0.00103 -0.00206 1.05738 D17 3.13266 0.00011 -0.00278 0.00245 -0.00033 3.13233 D18 1.07624 0.00006 -0.00303 0.00099 -0.00204 1.07421 D19 -0.98454 0.00013 -0.00324 0.00189 -0.00135 -0.98588 D20 0.85388 0.00020 0.00515 -0.00140 0.00375 0.85763 D21 -1.23319 0.00023 0.00594 -0.00331 0.00262 -1.23057 D22 2.93389 0.00067 0.00520 -0.00097 0.00423 2.93812 D23 -2.80830 0.00034 0.00375 -0.00588 -0.00213 -2.81043 D24 -0.64559 0.00041 0.00351 -0.00506 -0.00155 -0.64715 D25 1.41166 0.00022 0.00473 -0.00750 -0.00277 1.40889 D26 0.80496 0.00000 0.00027 -0.00290 -0.00262 0.80234 D27 2.88757 -0.00008 0.00046 -0.00367 -0.00321 2.88437 D28 -1.33231 -0.00009 0.00067 -0.00419 -0.00351 -1.33582 D29 2.85789 0.00011 0.00084 -0.00164 -0.00079 2.85710 D30 -1.34268 0.00002 0.00103 -0.00241 -0.00138 -1.34406 D31 0.72062 0.00002 0.00124 -0.00293 -0.00169 0.71893 D32 -1.36758 0.00004 0.00109 -0.00310 -0.00200 -1.36959 D33 0.71503 -0.00004 0.00128 -0.00387 -0.00259 0.71244 D34 2.77833 -0.00005 0.00149 -0.00439 -0.00290 2.77543 D35 -0.86796 0.00010 0.00319 -0.00334 -0.00015 -0.86811 D36 1.26573 -0.00016 0.00191 -0.00348 -0.00156 1.26417 D37 -2.94253 -0.00004 0.00242 -0.00357 -0.00115 -2.94367 D38 -0.27374 -0.00007 0.00004 0.00211 0.00215 -0.27159 D39 2.83283 -0.00012 0.00066 -0.00011 0.00055 2.83338 D40 -2.33110 -0.00010 -0.00086 0.00318 0.00232 -2.32878 D41 0.77547 -0.00014 -0.00023 0.00096 0.00072 0.77619 D42 1.79977 -0.00004 -0.00057 0.00354 0.00297 1.80274 D43 -1.37685 -0.00008 0.00006 0.00131 0.00137 -1.37548 D44 2.87736 -0.00006 0.00553 -0.00340 0.00212 2.87948 D45 0.76545 0.00003 0.00587 -0.00429 0.00158 0.76703 D46 -1.37915 0.00008 0.00632 -0.00406 0.00226 -1.37690 D47 2.10899 0.00015 -0.00492 0.00994 0.00503 2.11401 D48 -2.08533 -0.00003 -0.00625 0.01105 0.00480 -2.08053 D49 0.01218 0.00027 -0.00500 0.00778 0.00278 0.01496 D50 -0.36207 0.00060 0.01549 -0.01155 0.00394 -0.35813 D51 2.79989 0.00047 0.01542 -0.00972 0.00570 2.80559 D52 -0.55464 -0.00011 -0.01493 0.00572 -0.00921 -0.56385 D53 1.59127 0.00007 -0.01365 0.00626 -0.00739 1.58388 D54 -2.61441 -0.00004 -0.01422 0.00639 -0.00782 -2.62224 D55 -3.10180 0.00028 -0.00161 0.00033 -0.00128 -3.10308 D56 1.11497 -0.00017 -0.00204 0.00193 -0.00011 1.11486 D57 -1.00046 0.00002 -0.00156 0.00130 -0.00026 -1.00073 D58 1.07795 0.00026 -0.00148 0.00128 -0.00020 1.07775 D59 -0.98846 -0.00019 -0.00191 0.00288 0.00096 -0.98750 D60 -3.10389 -0.00001 -0.00144 0.00224 0.00081 -3.10309 D61 -1.06249 0.00027 -0.00111 -0.00018 -0.00130 -1.06378 D62 -3.12890 -0.00018 -0.00154 0.00141 -0.00013 -3.12903 D63 1.03885 0.00000 -0.00107 0.00078 -0.00029 1.03857 D64 1.04490 -0.00019 0.00091 0.00254 0.00344 1.04834 D65 -1.05359 0.00002 0.00144 0.00407 0.00552 -1.04807 D66 -3.08088 0.00002 0.00188 0.00403 0.00590 -3.07498 D67 2.67907 0.00014 0.00875 -0.00347 0.00529 2.68435 D68 -0.52787 0.00051 0.01155 0.00182 0.01337 -0.51450 D69 -1.53741 -0.00019 0.00899 -0.00479 0.00419 -1.53321 D70 1.53884 0.00018 0.01179 0.00049 0.01228 1.55112 D71 0.52353 -0.00026 0.00881 -0.00497 0.00383 0.52737 D72 -2.68341 0.00011 0.01161 0.00031 0.01192 -2.67149 D73 2.96817 0.00010 0.00113 0.00018 0.00131 2.96948 D74 0.92262 0.00022 0.00198 -0.00074 0.00123 0.92386 D75 -1.19274 -0.00018 0.00083 -0.00189 -0.00106 -1.19380 D76 0.94153 -0.00021 0.00051 -0.00145 -0.00094 0.94059 D77 -1.10402 -0.00008 0.00136 -0.00237 -0.00101 -1.10503 D78 3.06380 -0.00048 0.00021 -0.00352 -0.00331 3.06049 D79 -1.22695 0.00005 0.00195 0.00097 0.00292 -1.22403 D80 3.01069 0.00018 0.00280 0.00005 0.00284 3.01353 D81 0.89533 -0.00022 0.00165 -0.00110 0.00054 0.89587 D82 -1.02098 0.00041 -0.00014 -0.00274 -0.00288 -1.02386 D83 -3.10755 -0.00009 -0.00133 -0.00269 -0.00401 -3.11156 D84 1.11072 -0.00144 -0.00231 -0.00624 -0.00854 1.10217 D85 -2.76749 -0.00020 -0.00465 -0.00975 -0.01440 -2.78189 D86 -0.66881 -0.00065 -0.00387 -0.01067 -0.01454 -0.68336 D87 1.34570 0.00010 -0.00355 -0.00698 -0.01053 1.33517 D88 -0.89541 0.00018 -0.00203 0.00593 0.00390 -0.89151 D89 1.16852 0.00021 -0.00209 0.00773 0.00563 1.17415 D90 -3.07786 0.00013 -0.00324 0.00835 0.00511 -3.07275 D91 1.12827 -0.00004 -0.00218 0.00530 0.00312 1.13139 D92 -3.09099 -0.00001 -0.00225 0.00710 0.00485 -3.08613 D93 -1.05417 -0.00009 -0.00339 0.00772 0.00433 -1.04985 D94 -3.05290 0.00024 -0.00134 0.00669 0.00535 -3.04755 D95 -0.98897 0.00027 -0.00141 0.00849 0.00708 -0.98189 D96 1.04784 0.00018 -0.00256 0.00911 0.00656 1.05440 D97 0.58853 0.00003 0.00360 -0.00742 -0.00382 0.58471 D98 2.72780 -0.00025 0.00212 -0.00659 -0.00447 2.72333 D99 -1.48071 -0.00014 0.00234 -0.00618 -0.00384 -1.48455 D100 -1.14917 0.00018 0.00395 -0.01011 -0.00617 -1.15534 D101 0.92458 0.00004 0.00303 -0.00767 -0.00464 0.91994 D102 3.03605 -0.00006 0.00264 -0.00635 -0.00371 3.03234 D103 3.07811 0.00027 0.00457 -0.01139 -0.00682 3.07129 D104 -1.13133 0.00012 0.00365 -0.00894 -0.00529 -1.13662 D105 0.98015 0.00003 0.00326 -0.00763 -0.00437 0.97578 D106 1.04317 0.00052 0.00539 -0.01168 -0.00629 1.03688 D107 3.11692 0.00037 0.00448 -0.00924 -0.00476 3.11215 D108 -1.05479 0.00028 0.00409 -0.00792 -0.00384 -1.05863 D109 1.37255 0.00012 0.00443 -0.01564 -0.01122 1.36134 D110 -0.79037 -0.00021 0.00327 -0.01561 -0.01234 -0.80271 D111 -2.85363 -0.00002 0.00341 -0.01575 -0.01234 -2.86597 D112 2.31234 -0.00093 -0.00308 0.00305 -0.00005 2.31229 D113 -1.86844 -0.00090 -0.00571 0.00242 -0.00327 -1.87171 D114 0.23873 -0.00028 -0.00419 0.00365 -0.00054 0.23819 D115 3.09651 0.00019 0.00235 0.00183 0.00419 3.10070 D116 0.02153 -0.00016 -0.00053 -0.00353 -0.00406 0.01747 D117 -1.07284 0.00001 -0.00064 0.00148 0.00084 -1.07200 D118 1.03435 0.00001 -0.00054 0.00125 0.00072 1.03507 D119 3.12205 0.00001 -0.00062 0.00143 0.00081 3.12286 D120 -2.59111 -0.00007 -0.01708 0.00008 -0.01700 -2.60811 D121 1.58682 -0.00007 -0.01424 0.00046 -0.01377 1.57304 D122 -0.50213 -0.00015 -0.01641 0.00287 -0.01353 -0.51566 D123 1.59876 -0.00028 -0.01598 0.00005 -0.01594 1.58282 D124 -0.50650 -0.00027 -0.01315 0.00044 -0.01272 -0.51922 D125 -2.59545 -0.00035 -0.01531 0.00285 -0.01248 -2.60792 D126 -0.53735 -0.00055 -0.01564 -0.00352 -0.01917 -0.55652 D127 -2.64261 -0.00055 -0.01281 -0.00313 -0.01595 -2.65855 D128 1.55163 -0.00063 -0.01497 -0.00072 -0.01570 1.53593 D129 1.23687 0.00033 0.00765 -0.00371 0.00395 1.24082 D130 -0.84498 -0.00027 0.00812 -0.00385 0.00426 -0.84072 D131 -2.93122 -0.00043 0.00945 -0.00029 0.00916 -2.92205 D132 2.12799 -0.00126 0.01196 -0.01689 -0.00491 2.12307 D133 -1.03431 0.00046 0.02677 -0.00211 0.02468 -1.00962 D134 -2.09579 -0.00116 0.01418 -0.01887 -0.00470 -2.10049 D135 1.02510 0.00056 0.02899 -0.00410 0.02490 1.05000 D136 0.00690 -0.00088 0.01302 -0.02100 -0.00801 -0.00111 D137 3.12779 0.00084 0.02783 -0.00622 0.02159 -3.13381 D138 1.59849 -0.00010 -0.00207 -0.00418 -0.00626 1.59222 D139 -0.45470 -0.00016 -0.00170 -0.00537 -0.00707 -0.46177 D140 -2.59837 -0.00023 -0.00072 -0.00598 -0.00670 -2.60507 D141 -0.43181 -0.00007 -0.00188 -0.00529 -0.00718 -0.43899 D142 -2.48499 -0.00012 -0.00151 -0.00647 -0.00799 -2.49298 D143 1.65452 -0.00019 -0.00053 -0.00709 -0.00762 1.64690 D144 -2.55955 0.00050 -0.00020 -0.00593 -0.00614 -2.56569 D145 1.67045 0.00045 0.00017 -0.00711 -0.00694 1.66350 D146 -0.47322 0.00037 0.00115 -0.00772 -0.00658 -0.47980 D147 -0.71215 -0.00031 0.00098 0.00626 0.00721 -0.70493 D148 -2.80919 -0.00033 0.00084 0.00437 0.00519 -2.80399 D149 1.40029 0.00063 0.00094 0.00542 0.00634 1.40663 D150 -2.35674 -0.00067 -0.00689 -0.00056 -0.00744 -2.36418 D151 -0.22982 -0.00008 -0.00537 -0.00069 -0.00607 -0.23588 D152 1.77524 -0.00132 -0.00633 -0.00097 -0.00730 1.76794 D153 1.08077 0.00004 -0.00395 0.00264 -0.00131 1.07947 D154 -3.11316 -0.00001 -0.00229 0.00069 -0.00160 -3.11476 D155 -1.08048 0.00014 -0.00254 -0.00026 -0.00280 -1.08328 D156 3.12209 -0.00003 -0.00454 0.00402 -0.00052 3.12157 D157 -1.07185 -0.00008 -0.00288 0.00207 -0.00081 -1.07266 D158 0.96084 0.00007 -0.00313 0.00112 -0.00201 0.95882 D159 -1.05635 0.00001 -0.00450 0.00358 -0.00092 -1.05727 D160 1.03290 -0.00003 -0.00284 0.00163 -0.00122 1.03169 D161 3.06559 0.00011 -0.00309 0.00068 -0.00242 3.06317 D162 1.12441 0.00041 0.00774 -0.01005 -0.00231 1.12210 D163 -3.06042 -0.00017 0.00829 -0.01038 -0.00209 -3.06251 D164 -0.98359 0.00016 0.00867 -0.01085 -0.00219 -0.98578 D165 -2.67731 0.00138 0.01477 0.00073 0.01550 -2.66181 D166 -0.59026 -0.00043 0.01092 0.00024 0.01114 -0.57911 D167 1.49130 -0.00004 0.01340 -0.00296 0.01043 1.50174 D168 1.51287 0.00112 0.01236 0.00278 0.01513 1.52800 D169 -2.68327 -0.00069 0.00850 0.00228 0.01078 -2.67249 D170 -0.60171 -0.00030 0.01098 -0.00092 0.01007 -0.59164 D171 -0.54755 0.00124 0.01294 0.00480 0.01774 -0.52981 D172 1.53950 -0.00056 0.00909 0.00430 0.01339 1.55289 D173 -2.66213 -0.00017 0.01157 0.00110 0.01268 -2.64945 D174 1.61549 -0.00082 0.00847 -0.03155 -0.02307 1.59243 D175 -0.51986 -0.00006 0.00835 -0.03301 -0.02467 -0.54453 D176 -2.60480 -0.00014 0.00899 -0.03181 -0.02283 -2.62763 D177 2.71057 0.00042 -0.00302 -0.00366 -0.00668 2.70388 D178 -1.47037 0.00065 -0.00213 -0.00324 -0.00537 -1.47573 D179 0.64004 -0.00016 -0.00396 -0.00148 -0.00544 0.63460 D180 -3.04524 0.00144 0.01149 -0.00439 0.00709 -3.03815 D181 0.11817 -0.00042 -0.00409 -0.01999 -0.02406 0.09411 D182 -0.97429 0.00022 -0.01324 0.01797 0.00473 -0.96956 D183 1.14373 -0.00040 -0.01410 0.01662 0.00252 1.14625 D184 -3.06108 -0.00021 -0.01433 0.01829 0.00395 -3.05713 D185 -2.60511 -0.00079 0.00112 -0.00470 -0.00358 -2.60870 D186 1.55605 0.00049 0.00198 -0.00461 -0.00263 1.55342 D187 -0.53614 0.00009 0.00193 -0.00599 -0.00406 -0.54020 D188 1.65011 -0.00092 0.00103 -0.00560 -0.00457 1.64554 D189 -0.47192 0.00037 0.00189 -0.00550 -0.00361 -0.47553 D190 -2.56410 -0.00003 0.00184 -0.00688 -0.00504 -2.56915 D191 -0.54319 -0.00068 0.00174 -0.00597 -0.00423 -0.54742 D192 -2.66521 0.00061 0.00260 -0.00587 -0.00328 -2.66849 D193 1.52579 0.00021 0.00255 -0.00725 -0.00471 1.52108 D194 -0.63372 -0.00023 -0.00095 0.00636 0.00541 -0.62831 D195 -2.69359 -0.00020 -0.00122 0.00612 0.00491 -2.68868 D196 1.58617 -0.00001 -0.00148 0.00654 0.00506 1.59123 D197 2.44984 -0.00028 0.00067 -0.01659 -0.01592 2.43392 D198 -0.72052 0.00002 0.00316 0.00343 0.00659 -0.71393 D199 -1.75806 -0.00016 0.00138 -0.01801 -0.01663 -1.77469 D200 1.35477 0.00014 0.00387 0.00201 0.00588 1.36065 D201 0.22520 -0.00016 0.00156 -0.01797 -0.01640 0.20880 D202 -2.94516 0.00014 0.00405 0.00205 0.00610 -2.93905 D203 1.56025 0.00000 0.00403 -0.01409 -0.01006 1.55019 D204 -0.53681 -0.00003 0.00461 -0.01487 -0.01026 -0.54707 D205 -2.63259 0.00004 0.00307 -0.01189 -0.00883 -2.64142 D206 -0.53008 0.00011 0.00180 -0.01045 -0.00865 -0.53873 D207 -2.62715 0.00008 0.00238 -0.01122 -0.00884 -2.63600 D208 1.56025 0.00015 0.00084 -0.00825 -0.00741 1.55284 D209 -2.60977 -0.00008 0.00270 -0.01360 -0.01090 -2.62067 D210 1.57634 -0.00011 0.00328 -0.01437 -0.01110 1.56525 D211 -0.51944 -0.00004 0.00174 -0.01140 -0.00966 -0.52910 D212 1.17742 -0.00009 -0.00078 0.00119 0.00040 1.17782 D213 -0.94046 0.00017 -0.00213 0.00448 0.00235 -0.93810 D214 -2.98374 0.00020 -0.00050 0.00307 0.00256 -2.98118 D215 0.67776 0.00008 0.02080 -0.02876 -0.00796 0.66980 D216 2.82081 -0.00022 0.02014 -0.02957 -0.00944 2.81138 D217 -1.41446 -0.00034 0.02016 -0.02993 -0.00977 -1.42423 D218 -0.51664 -0.00017 -0.00058 0.01035 0.00977 -0.50687 D219 1.52690 -0.00003 -0.00061 0.01110 0.01049 1.53739 D220 -2.73454 0.00045 0.00037 0.01126 0.01163 -2.72290 D221 1.57407 -0.00025 -0.00023 0.00882 0.00858 1.58266 D222 -2.66558 -0.00012 -0.00027 0.00957 0.00930 -2.65627 D223 -0.64382 0.00036 0.00072 0.00973 0.01045 -0.63338 D224 -2.61287 -0.00012 -0.00234 0.01262 0.01028 -2.60259 D225 -0.56934 0.00002 -0.00237 0.01337 0.01100 -0.55834 D226 1.45241 0.00050 -0.00139 0.01353 0.01214 1.46456 D227 1.85669 0.00049 -0.04567 0.07597 0.03030 1.88699 D228 -2.29648 0.00032 -0.04553 0.07647 0.03094 -2.26554 D229 -0.21635 0.00058 -0.04798 0.08097 0.03298 -0.18337 D230 -1.04451 -0.00070 -0.00154 -0.00346 -0.00500 -1.04951 D231 1.04172 0.00000 -0.00115 -0.00307 -0.00422 1.03749 D232 3.13175 0.00011 -0.00032 -0.00392 -0.00424 3.12751 D233 -3.07553 -0.00063 -0.00195 -0.00372 -0.00567 -3.08121 D234 -0.98930 0.00007 -0.00156 -0.00333 -0.00489 -0.99420 D235 1.10073 0.00018 -0.00073 -0.00418 -0.00491 1.09582 D236 1.17366 -0.00073 -0.00186 -0.00453 -0.00639 1.16727 D237 -3.02330 -0.00003 -0.00147 -0.00414 -0.00562 -3.02891 D238 -0.93326 0.00008 -0.00064 -0.00499 -0.00563 -0.93889 D239 1.03423 0.00016 0.00484 -0.00360 0.00124 1.03547 D240 -1.16573 0.00037 0.00533 -0.00323 0.00210 -1.16363 D241 3.06374 0.00035 0.00582 -0.00399 0.00183 3.06558 D242 -0.01823 0.00006 0.00160 0.00841 0.01001 -0.00822 D243 -3.13134 -0.00024 -0.00087 -0.01139 -0.01227 3.13958 Item Value Threshold Converged? Maximum Force 0.003575 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.192141 0.001800 NO RMS Displacement 0.043637 0.001200 NO Predicted change in Energy=-2.165194D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 15:14:54 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 -7.411702 0.821982 0.684360 2 6 0 -5.560373 -0.142739 -0.501854 3 6 0 -6.423538 -0.089600 -1.762017 4 6 0 -7.858686 -0.495757 -1.385357 5 6 0 -8.290262 0.215043 -0.130620 6 1 0 -6.030979 -0.812804 -2.480806 7 1 0 -8.511169 -0.199919 -2.219679 8 1 0 -9.342898 0.278954 0.124265 9 1 0 -5.636774 -1.126459 -0.026535 10 8 0 -6.059682 0.848993 0.457273 11 8 0 -4.257655 0.204242 -0.797947 12 8 0 -6.384973 1.176347 -2.388688 13 1 0 -6.556953 1.850293 -1.711010 14 8 0 -7.853163 -1.922135 -1.237116 15 1 0 -8.665721 -2.180353 -0.774306 16 6 0 -7.887174 1.596370 1.889979 17 8 0 -7.103091 1.687935 2.979755 18 8 0 -8.960814 2.155039 1.873233 19 6 0 -6.028900 0.771738 3.268997 20 1 0 -6.253076 -0.234082 2.901919 21 1 0 -5.090807 1.128888 2.841931 22 1 0 -5.964985 0.749197 4.358582 23 6 0 -2.204062 -1.063807 -0.593083 24 6 0 -0.880657 0.791112 -1.238142 25 6 0 -1.800669 1.794074 -0.512265 26 6 0 -2.545139 1.104824 0.642827 27 6 0 -3.224435 -0.178091 0.132217 28 1 0 -1.438320 -1.386372 0.129322 29 1 0 -2.543425 2.121173 -1.254725 30 1 0 -1.806700 0.832786 1.404497 31 1 0 -3.660993 -0.729283 0.970494 32 1 0 -0.487441 1.234148 -2.161456 33 8 0 -1.577055 -0.358676 -1.662733 34 8 0 0.191164 0.472700 -0.373574 35 8 0 -1.083566 2.899144 0.006444 36 1 0 -0.339338 3.106354 -0.586160 37 8 0 -3.468116 1.961354 1.283429 38 1 0 -4.259243 2.014396 0.718013 39 6 0 -2.850331 -2.337502 -1.127734 40 8 0 -2.206548 -2.838005 -2.186234 41 8 0 -3.809156 -2.861370 -0.596604 42 6 0 -2.739175 -4.072012 -2.705087 43 1 0 -2.685781 -4.857857 -1.947527 44 1 0 -3.779757 -3.938571 -3.010010 45 1 0 -2.113737 -4.318275 -3.562636 46 6 0 2.596166 0.697354 -0.433073 47 6 0 3.736571 -1.220690 0.381083 48 6 0 2.963371 -1.996678 -0.721652 49 6 0 1.487309 -1.576720 -0.687567 50 6 0 1.361551 -0.058319 -0.992798 51 1 0 3.367579 0.729143 -1.209344 52 1 0 3.030075 -3.066725 -0.483402 53 1 0 0.931950 -2.138787 -1.442486 54 1 0 1.320313 0.092263 -2.074879 55 1 0 3.751841 -1.783644 1.316779 56 8 0 3.103086 0.015294 0.720994 57 8 0 5.044545 -0.981595 -0.075332 58 8 0 3.457447 -1.730936 -2.018198 59 1 0 4.371677 -2.068160 -2.049050 60 8 0 0.924050 -1.926057 0.574574 61 1 0 1.033668 -1.163634 1.165408 62 6 0 2.206973 2.132270 -0.102147 63 8 0 2.410858 2.458851 1.170490 64 8 0 1.746857 2.871455 -0.953532 65 6 0 1.936530 3.766048 1.575838 66 1 0 2.368314 4.540401 0.938094 67 1 0 0.846996 3.785708 1.509787 68 1 0 2.268945 3.881291 2.606983 69 6 0 7.390904 -1.513611 0.019392 70 6 0 7.434279 0.861882 -0.422688 71 6 0 6.720151 1.245846 0.900317 72 6 0 6.359371 0.007366 1.743317 73 6 0 6.118797 -1.215055 0.839901 74 1 0 8.023532 -2.192920 0.602133 75 1 0 5.800532 1.785812 0.648872 76 1 0 7.228277 -0.207412 2.375135 77 1 0 5.878358 -2.085755 1.459619 78 1 0 6.709915 0.686385 -1.225572 79 8 0 8.199136 -0.357068 -0.213656 80 8 0 8.304587 1.840808 -0.836568 81 1 0 8.715091 2.174287 -0.013291 82 8 0 7.593807 2.078979 1.671709 83 1 0 7.250764 2.983967 1.657508 84 8 0 5.284666 0.246727 2.627378 85 1 0 4.505053 0.511136 2.101026 86 6 0 7.085791 -2.220940 -1.321353 87 8 0 7.827129 -1.771037 -2.340258 88 8 0 6.263482 -3.101120 -1.444978 89 1 0 8.405442 -1.064434 -1.974333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1299951 0.0231124 0.0210820 Leave Link 202 at Sat Mar 29 15:14:54 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 7758.5574196204 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 Sat Mar 29 15:14:54 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= 704 704 704 704 704 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 15:14:57 2014, MaxMem= 1048576000 cpu: 20.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 15:14:57 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= -0.002118 -0.005715 0.005008 Rot= 1.000000 -0.000233 0.000035 -0.000007 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= -2856.87565702082 Leave Link 401 at Sat Mar 29 15:15:03 2014, MaxMem= 1048576000 cpu: 45.4 (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. 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= -2856.96720187200 DIIS: error= 9.25D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96720187200 IErMin= 1 ErrMin= 9.25D-04 ErrMax= 9.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-03 BMatP= 2.89D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.25D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.392 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=5.32D-03 OVMax= 8.39D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.08D-04 CP: 1.00D+00 E= -2856.97242589923 Delta-E= -0.005224027231 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97242589923 IErMin= 2 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-05 BMatP= 2.89D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: -0.638D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.637D-01 0.106D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=8.44D-04 DE=-5.22D-03 OVMax= 1.08D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.61D-05 CP: 1.00D+00 1.08D+00 E= -2856.97245422867 Delta-E= -0.000028329439 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97245422867 IErMin= 2 ErrMin= 1.17D-04 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-05 BMatP= 4.17D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: -0.438D-01 0.592D+00 0.452D+00 Coeff-En: 0.000D+00 0.204D+00 0.796D+00 Coeff: -0.437D-01 0.591D+00 0.453D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.96D-06 MaxDP=6.43D-04 DE=-2.83D-05 OVMax= 1.04D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.97244793450 Delta-E= 0.000006294173 Rises=F Damp=F DIIS: error= 7.47D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97244793450 IErMin= 1 ErrMin= 7.47D-05 ErrMax= 7.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 1.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.96D-06 MaxDP=6.43D-04 DE= 6.29D-06 OVMax= 1.10D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.54D-05 CP: 1.00D+00 E= -2856.97244605396 Delta-E= 0.000001880537 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97244793450 IErMin= 1 ErrMin= 7.47D-05 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 1.14D-05 IDIUse=3 WtCom= 4.73D-01 WtEn= 5.27D-01 Coeff-Com: 0.553D+00 0.447D+00 Coeff-En: 0.554D+00 0.446D+00 Coeff: 0.554D+00 0.446D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.29D-06 MaxDP=5.73D-04 DE= 1.88D-06 OVMax= 1.11D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.19D-06 CP: 1.00D+00 9.59D-01 E= -2856.97245572091 Delta-E= -0.000009666950 Rises=F Damp=F DIIS: error= 5.85D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97245572091 IErMin= 3 ErrMin= 5.85D-05 ErrMax= 5.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-06 BMatP= 1.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-01 0.299D+00 0.672D+00 Coeff: 0.291D-01 0.299D+00 0.672D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=2.29D-04 DE=-9.67D-06 OVMax= 4.17D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 9.79D-01 7.10D-01 E= -2856.97245773170 Delta-E= -0.000002010784 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97245773170 IErMin= 4 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-07 BMatP= 2.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-02 0.177D+00 0.439D+00 0.387D+00 Coeff: -0.343D-02 0.177D+00 0.439D+00 0.387D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.41D-07 MaxDP=5.35D-05 DE=-2.01D-06 OVMax= 6.17D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 1.00D+00 9.80D-01 7.15D-01 4.06D-01 E= -2856.97245797570 Delta-E= -0.000000244007 Rises=F Damp=F DIIS: error= 7.83D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97245797570 IErMin= 5 ErrMin= 7.83D-07 ErrMax= 7.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-09 BMatP= 3.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-02 0.663D-01 0.167D+00 0.169D+00 0.600D+00 Coeff: -0.240D-02 0.663D-01 0.167D+00 0.169D+00 0.600D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.62D-08 MaxDP=6.26D-06 DE=-2.44D-07 OVMax= 1.63D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.96D-08 CP: 1.00D+00 9.80D-01 7.16D-01 4.18D-01 7.68D-01 E= -2856.97245797735 Delta-E= -0.000000001650 Rises=F Damp=F DIIS: error= 4.76D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97245797735 IErMin= 6 ErrMin= 4.76D-07 ErrMax= 4.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-10 BMatP= 2.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02 0.267D-01 0.683D-01 0.733D-01 0.357D+00 0.476D+00 Coeff: -0.119D-02 0.267D-01 0.683D-01 0.733D-01 0.357D+00 0.476D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.04D-08 MaxDP=3.34D-06 DE=-1.65D-09 OVMax= 9.03D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.35D-08 CP: 1.00D+00 9.80D-01 7.16D-01 4.19D-01 7.98D-01 CP: 6.94D-01 E= -2856.97245797777 Delta-E= -0.000000000415 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97245797777 IErMin= 7 ErrMin= 1.80D-07 ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-11 BMatP= 5.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-03 0.409D-02 0.107D-01 0.132D-01 0.101D+00 0.267D+00 Coeff-Com: 0.604D+00 Coeff: -0.264D-03 0.409D-02 0.107D-01 0.132D-01 0.101D+00 0.267D+00 Coeff: 0.604D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=1.21D-06 DE=-4.15D-10 OVMax= 3.22D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.83D-09 CP: 1.00D+00 9.81D-01 7.16D-01 4.20D-01 8.10D-01 CP: 7.58D-01 6.98D-01 E= -2856.97245797799 Delta-E= -0.000000000220 Rises=F Damp=F DIIS: error= 9.67D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.97245797799 IErMin= 8 ErrMin= 9.67D-08 ErrMax= 9.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 4.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-04-0.872D-03-0.209D-02-0.114D-02 0.183D-01 0.109D+00 Coeff-Com: 0.385D+00 0.492D+00 Coeff: -0.147D-04-0.872D-03-0.209D-02-0.114D-02 0.183D-01 0.109D+00 Coeff: 0.385D+00 0.492D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.17D-09 MaxDP=4.04D-07 DE=-2.20D-10 OVMax= 7.93D-07 SCF Done: E(RB3LYP) = -2856.97245798 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0086 KE= 2.832508664055D+03 PE=-2.220957420595D+04 EE= 8.761535664294D+03 Leave Link 502 at Sat Mar 29 15:18:11 2014, MaxMem= 1048576000 cpu: 1500.4 (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 Sat Mar 29 15:18:12 2014, MaxMem= 1048576000 cpu: 4.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 15:18:12 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 Sat Mar 29 15:19:07 2014, MaxMem= 1048576000 cpu: 443.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.02438935D+00-6.03396877D-01 5.75112134D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165959 -0.000410614 0.000438580 2 6 0.000437623 0.000127527 0.000434273 3 6 0.000076209 -0.000295424 -0.000163233 4 6 -0.000137139 -0.000404658 0.000082639 5 6 0.000081719 0.000158755 -0.000192966 6 1 0.000017859 0.000026737 -0.000087594 7 1 -0.000173880 -0.000045623 0.000080614 8 1 -0.000073710 0.000107714 0.000063791 9 1 -0.000004076 -0.000342446 -0.000099017 10 8 -0.000174007 0.000024759 -0.000464706 11 8 0.000075035 -0.000300396 -0.000311607 12 8 0.000186813 0.000245591 -0.000001957 13 1 -0.000078794 0.000072628 -0.000043418 14 8 0.000005649 0.000258706 0.000027703 15 1 0.000011385 -0.000026309 -0.000013593 16 6 0.001208610 0.000436733 0.000119488 17 8 -0.000487175 -0.000119531 -0.000120910 18 8 -0.000786373 -0.000049758 -0.000021345 19 6 0.000124676 -0.000115756 -0.000166584 20 1 -0.000189979 -0.000211171 -0.000016212 21 1 0.000062613 0.000247195 -0.000167074 22 1 -0.000040261 -0.000019744 0.000162549 23 6 -0.000807845 0.000014838 0.000147557 24 6 0.000350834 -0.000143230 0.000370831 25 6 0.000969757 0.000149990 0.000491759 26 6 0.000568527 -0.000189434 -0.000495209 27 6 -0.000270405 -0.000240797 -0.000002752 28 1 -0.000031346 0.000052181 0.000211412 29 1 -0.000352206 0.000067285 -0.000079975 30 1 0.000170290 0.000229565 -0.000029216 31 1 -0.000093203 -0.000126054 0.000054477 32 1 -0.000102693 -0.000013296 -0.000117366 33 8 -0.000136615 0.000032803 -0.000549577 34 8 0.000595459 0.000459721 -0.000430383 35 8 0.000716616 0.000613071 0.000081720 36 1 -0.000434403 -0.000413737 -0.000152604 37 8 0.000216204 0.000247418 0.000267360 38 1 0.000112157 -0.000083046 0.000267448 39 6 -0.000428121 0.000433955 0.000369465 40 8 0.000533301 -0.000136975 -0.000402007 41 8 -0.000021748 0.000159285 0.000097721 42 6 -0.000032801 0.000005904 0.000066689 43 1 0.000000346 -0.000047367 0.000054574 44 1 -0.000068335 0.000044156 -0.000017062 45 1 0.000079097 0.000022186 -0.000066123 46 6 -0.001052145 0.000098476 0.000017030 47 6 -0.000129554 -0.000218216 -0.000355816 48 6 -0.000122729 -0.000110134 0.000151813 49 6 0.000486475 -0.000183790 0.000024575 50 6 -0.000270271 -0.000169312 0.000558404 51 1 0.000306357 -0.000121258 -0.000358480 52 1 0.000178278 0.000034629 -0.000013396 53 1 -0.000150172 -0.000111209 0.000058301 54 1 -0.000081211 0.000140681 -0.000075700 55 1 -0.000140681 -0.000014650 0.000136533 56 8 0.000149166 0.000173511 0.000268203 57 8 -0.000171605 0.000956535 0.000352567 58 8 0.000105272 0.000290285 -0.000183580 59 1 -0.000264166 -0.000322309 0.000237673 60 8 -0.000337368 0.000177131 -0.000329459 61 1 0.000449586 0.000010982 0.000100287 62 6 -0.000919777 -0.001141773 -0.001341932 63 8 0.000694020 0.000830718 0.001298677 64 8 0.000224120 0.000277945 0.000808655 65 6 0.000550150 -0.000876586 -0.000588970 66 1 -0.000300254 0.000099969 -0.000120787 67 1 -0.000408241 0.000207790 0.000040952 68 1 -0.000305373 -0.000030863 0.000061725 69 6 0.000756466 -0.000541481 0.000223869 70 6 0.000189376 0.000195823 0.000207659 71 6 0.000174037 -0.000403436 0.000248563 72 6 -0.000537929 -0.000103156 -0.000428701 73 6 0.000161478 -0.000087621 -0.000203835 74 1 0.000062600 -0.000052554 0.000250134 75 1 -0.000087318 0.000386884 -0.000300075 76 1 0.000016465 -0.000142519 0.000005984 77 1 0.000007545 0.000004450 0.000170073 78 1 -0.000284784 -0.000000377 0.000158649 79 8 -0.000023897 -0.000019002 -0.000024968 80 8 -0.000007277 -0.000292432 0.000197793 81 1 -0.000042474 0.000167836 0.000022394 82 8 0.000626347 0.000407740 -0.001195568 83 1 -0.000403506 -0.000202021 0.000718028 84 8 0.000055154 0.000282809 -0.000173372 85 1 -0.000322499 -0.000587007 -0.000048788 86 6 -0.001172013 0.001626713 -0.000528367 87 8 0.000113761 -0.000480507 0.000228850 88 8 0.000436749 -0.000698981 0.000055689 89 1 0.000282138 0.000036950 -0.000009446 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626713 RMS 0.000370446 Leave Link 716 at Sat Mar 29 15:19:08 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 0.002111549 RMS 0.000377418 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 = .37742D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 15 16 17 18 DE= -2.22D-04 DEPred=-2.17D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 5.0454D-01 4.2166D-01 Trust test= 1.03D+00 RLast= 1.41D-01 DXMaxT set to 4.22D-01 ITU= 1 0 0 0 0 -1 1 0 -1 0 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00136 0.00325 0.00390 0.00491 0.00510 Eigenvalues --- 0.00536 0.00540 0.00568 0.00616 0.00633 Eigenvalues --- 0.00846 0.00994 0.01040 0.01057 0.01088 Eigenvalues --- 0.01212 0.01278 0.01279 0.01342 0.01364 Eigenvalues --- 0.01381 0.01407 0.01436 0.01450 0.01464 Eigenvalues --- 0.01524 0.01529 0.01532 0.01569 0.01594 Eigenvalues --- 0.01607 0.01672 0.01800 0.01913 0.01961 Eigenvalues --- 0.02064 0.02209 0.02216 0.02323 0.02426 Eigenvalues --- 0.02579 0.02730 0.02967 0.03068 0.03126 Eigenvalues --- 0.03342 0.03658 0.03909 0.04180 0.04293 Eigenvalues --- 0.04386 0.04416 0.04467 0.04517 0.04688 Eigenvalues --- 0.04735 0.04798 0.04842 0.04894 0.04931 Eigenvalues --- 0.04960 0.05016 0.05097 0.05247 0.05259 Eigenvalues --- 0.05364 0.05461 0.05517 0.05561 0.05686 Eigenvalues --- 0.05776 0.05946 0.05960 0.06141 0.06346 Eigenvalues --- 0.06360 0.06429 0.06610 0.06731 0.06783 Eigenvalues --- 0.06853 0.06924 0.06986 0.07084 0.07190 Eigenvalues --- 0.07259 0.07366 0.07476 0.07499 0.07703 Eigenvalues --- 0.07935 0.08223 0.08636 0.08842 0.09414 Eigenvalues --- 0.09584 0.09641 0.09716 0.10146 0.10235 Eigenvalues --- 0.10366 0.10641 0.10688 0.10786 0.10819 Eigenvalues --- 0.11421 0.11731 0.11937 0.12210 0.12933 Eigenvalues --- 0.13287 0.14753 0.15020 0.15717 0.15787 Eigenvalues --- 0.15904 0.15937 0.15961 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16010 0.16022 0.16031 Eigenvalues --- 0.16091 0.16210 0.16535 0.16564 0.16673 Eigenvalues --- 0.17136 0.17373 0.17507 0.17684 0.18684 Eigenvalues --- 0.18786 0.19242 0.19442 0.19533 0.19658 Eigenvalues --- 0.19989 0.20332 0.20809 0.21174 0.21260 Eigenvalues --- 0.22056 0.23067 0.23553 0.23812 0.24301 Eigenvalues --- 0.24631 0.24953 0.24982 0.24997 0.25006 Eigenvalues --- 0.25110 0.25135 0.25379 0.25590 0.25648 Eigenvalues --- 0.26139 0.26471 0.26564 0.26757 0.27063 Eigenvalues --- 0.27459 0.27579 0.27690 0.27883 0.27908 Eigenvalues --- 0.28085 0.28368 0.29243 0.30200 0.30481 Eigenvalues --- 0.30498 0.30589 0.30663 0.30686 0.30739 Eigenvalues --- 0.30763 0.30794 0.30915 0.30936 0.30957 Eigenvalues --- 0.31012 0.31059 0.31127 0.31140 0.31152 Eigenvalues --- 0.31209 0.31251 0.31437 0.31511 0.31609 Eigenvalues --- 0.31714 0.31771 0.31840 0.31856 0.31912 Eigenvalues --- 0.31937 0.31945 0.32043 0.32734 0.32916 Eigenvalues --- 0.33522 0.34047 0.34922 0.35977 0.37319 Eigenvalues --- 0.38226 0.38802 0.39675 0.40589 0.40761 Eigenvalues --- 0.40817 0.40992 0.41110 0.41825 0.42064 Eigenvalues --- 0.42190 0.42367 0.42469 0.42772 0.43011 Eigenvalues --- 0.43401 0.43660 0.43711 0.44066 0.44347 Eigenvalues --- 0.44440 0.44632 0.45460 0.46112 0.46937 Eigenvalues --- 0.52001 0.52585 0.52768 0.53033 0.53189 Eigenvalues --- 0.53246 0.53447 0.53658 0.53738 0.53792 Eigenvalues --- 0.53932 0.54043 0.54078 0.54137 0.54387 Eigenvalues --- 0.68894 0.75003 0.89040 0.89711 0.89858 Eigenvalues --- 0.90335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.20157850D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.33D-04 SmlDif= 1.00D-05 RMS Error= 0.9698588570D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.02369 0.10409 -0.05602 -0.19779 0.12603 Iteration 1 RMS(Cart)= 0.02472804 RMS(Int)= 0.00097051 Iteration 2 RMS(Cart)= 0.00104765 RMS(Int)= 0.00000975 Iteration 3 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000913 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000913 ITry= 1 IFail=0 DXMaxC= 2.28D-01 DCOld= 1.00D+10 DXMaxT= 4.22D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53845 -0.00015 0.00001 0.00005 0.00007 2.53852 R2 2.59124 0.00029 -0.00007 -0.00081 -0.00088 2.59036 R3 2.85297 -0.00005 -0.00014 -0.00035 -0.00049 2.85248 R4 2.88818 0.00029 0.00030 0.00064 0.00093 2.88912 R5 2.06963 0.00026 -0.00002 0.00069 0.00068 2.07031 R6 2.77266 0.00003 -0.00082 -0.00430 -0.00512 2.76755 R7 2.60833 0.00014 0.00036 0.00148 0.00184 2.61017 R8 2.90704 0.00035 0.00007 0.00029 0.00036 2.90740 R9 2.06472 0.00005 -0.00007 0.00009 0.00002 2.06474 R10 2.67036 0.00031 0.00011 0.00062 0.00073 2.67108 R11 2.84456 -0.00012 0.00006 0.00010 0.00015 2.84471 R12 2.07814 0.00003 -0.00003 0.00025 0.00022 2.07836 R13 2.71000 -0.00023 0.00003 0.00006 0.00008 2.71009 R14 2.05024 0.00009 -0.00005 0.00015 0.00009 2.05033 R15 2.72470 0.00016 -0.00001 -0.00020 -0.00022 2.72448 R16 1.83510 0.00003 -0.00002 -0.00011 -0.00014 1.83497 R17 1.83325 -0.00001 0.00000 -0.00006 -0.00006 1.83319 R18 2.54292 -0.00058 -0.00027 0.00061 0.00034 2.54326 R19 2.28735 0.00068 -0.00005 0.00013 0.00009 2.28743 R20 2.72341 -0.00001 -0.00016 -0.00032 -0.00048 2.72293 R21 2.06722 0.00024 0.00014 0.00065 0.00079 2.06801 R22 2.06141 0.00020 -0.00005 0.00013 0.00008 2.06149 R23 2.06300 0.00016 -0.00010 0.00029 0.00019 2.06319 R24 2.89795 -0.00072 -0.00024 -0.00029 -0.00053 2.89742 R25 2.08065 0.00010 -0.00003 0.00004 0.00001 2.08066 R26 2.69543 0.00020 0.00009 -0.00009 0.00000 2.69543 R27 2.88195 -0.00046 0.00012 -0.00080 -0.00068 2.88126 R28 2.91487 -0.00052 -0.00049 -0.00246 -0.00295 2.91192 R29 2.07303 0.00006 -0.00001 0.00047 0.00046 2.07349 R30 2.66395 -0.00002 0.00025 0.00037 0.00062 2.66457 R31 2.67092 -0.00074 -0.00020 0.00005 -0.00015 2.67076 R32 2.90523 -0.00002 0.00021 -0.00076 -0.00055 2.90468 R33 2.07864 0.00031 -0.00003 0.00080 0.00076 2.07940 R34 2.67546 0.00027 -0.00036 -0.00088 -0.00125 2.67422 R35 2.90799 0.00112 0.00018 0.00048 0.00066 2.90865 R36 2.06961 0.00004 -0.00004 0.00005 0.00000 2.06961 R37 2.66974 0.00013 -0.00004 -0.00089 -0.00092 2.66881 R38 2.06759 0.00014 -0.00003 0.00041 0.00038 2.06797 R39 2.69591 -0.00120 -0.00022 -0.00168 -0.00190 2.69401 R40 1.83993 -0.00033 -0.00013 -0.00049 -0.00062 1.83931 R41 1.84032 -0.00025 0.00001 -0.00038 -0.00037 1.83995 R42 2.52502 0.00058 0.00007 0.00017 0.00023 2.52525 R43 2.29575 -0.00001 -0.00004 0.00037 0.00033 2.29608 R44 2.72257 -0.00003 0.00002 -0.00015 -0.00013 2.72244 R45 2.06517 0.00007 -0.00002 0.00014 0.00012 2.06529 R46 2.06456 0.00008 -0.00003 0.00012 0.00009 2.06465 R47 2.05903 0.00009 -0.00003 0.00019 0.00016 2.05919 R48 2.93280 -0.00167 0.00015 0.00121 0.00136 2.93416 R49 2.06896 0.00047 -0.00004 0.00035 0.00031 2.06926 R50 2.70834 -0.00041 0.00029 0.00015 0.00044 2.70878 R51 2.87832 -0.00044 0.00054 0.00124 0.00178 2.88011 R52 2.93731 0.00027 0.00020 -0.00256 -0.00237 2.93494 R53 2.06377 0.00012 -0.00008 0.00020 0.00012 2.06389 R54 2.70204 -0.00023 -0.00009 -0.00113 -0.00123 2.70082 R55 2.65658 -0.00006 0.00034 0.00172 0.00206 2.65864 R56 2.90077 0.00005 0.00007 0.00049 0.00056 2.90132 R57 2.07544 -0.00003 -0.00003 0.00045 0.00042 2.07586 R58 2.66964 -0.00011 0.00009 -0.00034 -0.00025 2.66939 R59 2.93639 0.00014 0.00020 -0.00161 -0.00141 2.93498 R60 2.06512 0.00009 -0.00010 -0.00009 -0.00020 2.06492 R61 2.69397 -0.00029 -0.00022 -0.00230 -0.00252 2.69145 R62 2.06601 0.00010 -0.00006 0.00014 0.00008 2.06609 R63 2.70315 -0.00018 0.00020 0.00016 0.00037 2.70351 R64 1.84235 -0.00014 -0.00008 0.00015 0.00007 1.84242 R65 1.83449 0.00012 -0.00001 0.00011 0.00010 1.83459 R66 2.51258 0.00075 0.00016 -0.00133 -0.00116 2.51141 R67 2.30125 -0.00048 -0.00033 -0.00084 -0.00117 2.30008 R68 2.73721 -0.00056 0.00007 0.00068 0.00075 2.73795 R69 2.06385 0.00002 -0.00003 -0.00009 -0.00012 2.06373 R70 2.06303 0.00041 -0.00007 0.00015 0.00008 2.06311 R71 2.05888 -0.00004 0.00000 -0.00006 -0.00006 2.05882 R72 2.91571 0.00016 0.00000 0.00049 0.00050 2.91621 R73 2.07118 0.00020 -0.00001 0.00046 0.00045 2.07163 R74 2.70247 0.00005 -0.00001 -0.00057 -0.00057 2.70190 R75 2.92206 0.00006 -0.00046 -0.00056 -0.00102 2.92104 R76 2.93227 -0.00048 0.00024 -0.00039 -0.00016 2.93211 R77 2.07020 0.00007 -0.00005 0.00039 0.00034 2.07054 R78 2.74794 0.00021 -0.00004 0.00185 0.00182 2.74976 R79 2.59590 -0.00019 0.00012 -0.00335 -0.00324 2.59266 R80 2.91204 0.00010 -0.00012 0.00021 0.00008 2.91212 R81 2.07051 0.00033 -0.00018 -0.00047 -0.00066 2.06985 R82 2.70728 0.00000 0.00005 0.00297 0.00302 2.71031 R83 2.90818 -0.00080 -0.00023 -0.00134 -0.00157 2.90661 R84 2.07037 0.00004 -0.00005 -0.00021 -0.00026 2.07011 R85 2.66836 0.00001 0.00013 0.00272 0.00285 2.67121 R86 2.07007 0.00009 -0.00007 0.00025 0.00018 2.07025 R87 1.84914 0.00006 0.00005 0.00132 0.00137 1.85051 R88 1.82912 -0.00006 -0.00003 -0.00131 -0.00134 1.82778 R89 1.84648 0.00012 -0.00006 -0.00026 -0.00031 1.84617 R90 2.52840 -0.00010 0.00016 0.00027 0.00044 2.52883 R91 2.28820 0.00021 -0.00006 0.00029 0.00023 2.28843 R92 1.85889 0.00019 0.00009 0.00034 0.00043 1.85932 A1 2.15712 0.00000 0.00014 0.00043 0.00057 2.15769 A2 2.10630 -0.00035 0.00012 -0.00003 0.00009 2.10639 A3 2.01825 0.00035 -0.00024 -0.00048 -0.00072 2.01754 A4 1.92802 -0.00008 0.00023 -0.00081 -0.00058 1.92744 A5 1.90000 -0.00020 0.00050 0.00189 0.00239 1.90239 A6 1.92561 -0.00036 -0.00007 -0.00063 -0.00070 1.92491 A7 1.87515 0.00012 -0.00053 0.00073 0.00019 1.87534 A8 1.96572 -0.00005 -0.00021 -0.00200 -0.00221 1.96351 A9 1.86659 0.00059 0.00011 0.00106 0.00117 1.86776 A10 1.89212 0.00003 0.00036 -0.00072 -0.00036 1.89176 A11 1.89283 0.00001 0.00001 0.00078 0.00079 1.89362 A12 1.96209 -0.00010 0.00012 0.00044 0.00056 1.96266 A13 1.89812 -0.00005 0.00011 0.00139 0.00150 1.89962 A14 1.95042 0.00012 -0.00018 -0.00036 -0.00054 1.94988 A15 1.86652 -0.00001 -0.00042 -0.00144 -0.00186 1.86466 A16 1.92506 -0.00001 0.00013 -0.00086 -0.00073 1.92433 A17 1.87207 0.00013 -0.00019 0.00016 -0.00003 1.87204 A18 1.85910 -0.00004 0.00019 0.00096 0.00115 1.86024 A19 1.91268 -0.00009 -0.00012 -0.00062 -0.00075 1.91193 A20 1.96558 0.00003 0.00009 0.00093 0.00102 1.96661 A21 1.92653 -0.00001 -0.00009 -0.00057 -0.00067 1.92587 A22 2.13124 0.00005 0.00001 0.00007 0.00008 2.13132 A23 2.05490 -0.00012 -0.00006 -0.00044 -0.00051 2.05439 A24 2.09649 0.00007 0.00006 0.00030 0.00036 2.09686 A25 2.01583 0.00009 0.00010 0.00008 0.00019 2.01601 A26 2.06154 0.00041 0.00016 -0.00022 -0.00006 2.06148 A27 1.88329 0.00014 -0.00004 0.00074 0.00070 1.88398 A28 1.88687 0.00005 0.00000 0.00008 0.00008 1.88695 A29 2.09222 -0.00018 -0.00071 0.00000 -0.00071 2.09151 A30 2.10024 -0.00009 0.00034 -0.00034 -0.00001 2.10022 A31 2.09052 0.00028 0.00036 0.00020 0.00055 2.09107 A32 2.15746 -0.00069 -0.00037 0.00178 0.00141 2.15887 A33 1.94382 -0.00010 -0.00048 -0.00058 -0.00106 1.94277 A34 1.93293 -0.00029 0.00108 0.00156 0.00265 1.93558 A35 1.83079 0.00002 -0.00013 0.00001 -0.00012 1.83067 A36 1.92399 0.00022 -0.00032 -0.00064 -0.00096 1.92303 A37 1.90490 0.00001 0.00001 -0.00004 -0.00002 1.90488 A38 1.92533 0.00014 -0.00018 -0.00030 -0.00048 1.92485 A39 1.89826 -0.00024 -0.00055 -0.00211 -0.00266 1.89560 A40 1.94083 0.00047 -0.00006 0.00119 0.00113 1.94196 A41 1.94574 -0.00021 0.00032 -0.00035 -0.00002 1.94571 A42 1.90831 -0.00003 0.00022 0.00046 0.00068 1.90899 A43 1.85465 0.00021 0.00007 0.00049 0.00056 1.85521 A44 1.91373 -0.00020 0.00000 0.00027 0.00027 1.91401 A45 1.92546 -0.00004 -0.00053 -0.00035 -0.00088 1.92459 A46 1.95782 0.00057 0.00030 -0.00174 -0.00145 1.95636 A47 1.88697 -0.00142 -0.00066 -0.00346 -0.00412 1.88285 A48 1.82654 -0.00020 0.00043 0.00187 0.00230 1.82885 A49 1.91135 0.00053 -0.00044 0.00386 0.00341 1.91476 A50 1.95531 0.00064 0.00089 0.00019 0.00108 1.95639 A51 1.92931 -0.00014 0.00145 -0.00145 -0.00002 1.92930 A52 1.85300 0.00021 -0.00064 -0.00073 -0.00138 1.85162 A53 1.95825 -0.00042 -0.00073 0.00066 -0.00006 1.95819 A54 1.88964 -0.00016 0.00053 -0.00025 0.00029 1.88993 A55 1.89646 0.00054 -0.00151 -0.00017 -0.00167 1.89479 A56 1.93607 -0.00003 0.00100 0.00190 0.00291 1.93898 A57 1.91582 0.00002 0.00114 -0.00025 0.00087 1.91669 A58 1.88324 0.00000 -0.00021 -0.00268 -0.00289 1.88036 A59 1.96626 -0.00018 -0.00065 0.00165 0.00100 1.96726 A60 1.89792 -0.00004 -0.00026 0.00143 0.00117 1.89910 A61 1.94713 0.00040 0.00003 0.00045 0.00049 1.94762 A62 1.85016 -0.00022 -0.00010 -0.00072 -0.00082 1.84934 A63 1.90164 -0.00085 0.00079 -0.00171 -0.00092 1.90072 A64 1.88527 0.00125 0.00033 0.00102 0.00135 1.88662 A65 1.91976 -0.00005 -0.00056 0.00027 -0.00029 1.91947 A66 1.92275 -0.00046 -0.00027 -0.00256 -0.00284 1.91991 A67 1.91441 0.00001 -0.00028 0.00040 0.00013 1.91453 A68 1.91974 0.00011 0.00000 0.00253 0.00254 1.92228 A69 1.97632 -0.00045 0.00025 -0.00069 -0.00046 1.97586 A70 2.02693 0.00155 -0.00080 0.00140 0.00059 2.02752 A71 1.90739 -0.00096 -0.00029 -0.00193 -0.00222 1.90517 A72 1.87600 0.00014 -0.00024 -0.00182 -0.00206 1.87394 A73 1.96750 -0.00022 -0.00023 0.00045 0.00022 1.96772 A74 2.14281 -0.00010 0.00016 -0.00128 -0.00111 2.14170 A75 2.17133 0.00032 -0.00006 0.00086 0.00080 2.17213 A76 2.01308 -0.00005 0.00010 0.00045 0.00055 2.01363 A77 1.92645 0.00002 0.00000 -0.00016 -0.00016 1.92629 A78 1.92625 -0.00004 -0.00004 -0.00016 -0.00020 1.92605 A79 1.83881 -0.00007 0.00006 -0.00032 -0.00026 1.83855 A80 1.90481 0.00003 -0.00003 0.00003 0.00000 1.90481 A81 1.93372 0.00003 -0.00001 0.00032 0.00031 1.93403 A82 1.93336 0.00003 0.00002 0.00029 0.00030 1.93366 A83 1.89540 0.00036 -0.00022 -0.00100 -0.00122 1.89418 A84 1.91778 0.00005 0.00023 0.00314 0.00338 1.92116 A85 1.91112 -0.00119 0.00188 -0.00025 0.00161 1.91274 A86 1.91298 -0.00009 -0.00072 -0.00001 -0.00073 1.91224 A87 1.88255 0.00058 -0.00149 -0.00145 -0.00292 1.87963 A88 1.94310 0.00029 0.00029 -0.00053 -0.00027 1.94282 A89 1.93634 -0.00027 0.00001 0.00131 0.00131 1.93765 A90 1.96039 0.00024 -0.00001 0.00018 0.00018 1.96056 A91 1.89378 0.00105 0.00032 -0.00036 -0.00003 1.89375 A92 1.82152 -0.00007 -0.00027 0.00008 -0.00019 1.82133 A93 1.93139 -0.00001 -0.00099 0.00039 -0.00060 1.93079 A94 1.92024 -0.00102 0.00090 -0.00159 -0.00070 1.91954 A95 1.90286 -0.00062 0.00039 -0.00127 -0.00089 1.90198 A96 1.87789 0.00001 0.00017 0.00050 0.00067 1.87856 A97 1.96408 0.00036 0.00037 -0.00039 -0.00001 1.96407 A98 1.89667 0.00034 -0.00029 0.00173 0.00143 1.89811 A99 1.88096 0.00010 -0.00049 -0.00110 -0.00158 1.87938 A100 1.94027 -0.00020 -0.00015 0.00058 0.00042 1.94069 A101 1.91857 -0.00036 0.00006 -0.00297 -0.00290 1.91567 A102 1.90988 0.00035 -0.00022 0.00121 0.00098 1.91086 A103 1.90980 -0.00005 0.00055 0.00283 0.00337 1.91317 A104 1.90262 0.00003 -0.00027 0.00039 0.00011 1.90273 A105 1.96209 0.00011 0.00033 0.00059 0.00092 1.96302 A106 1.85957 -0.00005 -0.00049 -0.00195 -0.00244 1.85713 A107 1.89110 -0.00211 0.00065 -0.00307 -0.00241 1.88869 A108 1.92289 0.00156 -0.00063 0.00394 0.00330 1.92619 A109 1.92558 0.00012 0.00096 0.00313 0.00409 1.92967 A110 1.91832 0.00021 -0.00032 -0.00141 -0.00171 1.91661 A111 1.89642 0.00041 -0.00034 -0.00283 -0.00319 1.89323 A112 1.90928 -0.00022 -0.00031 0.00011 -0.00022 1.90906 A113 1.95698 -0.00050 -0.00036 0.00074 0.00039 1.95737 A114 2.05245 -0.00089 -0.00038 -0.00231 -0.00269 2.04976 A115 1.86705 -0.00064 0.00003 -0.00055 -0.00052 1.86653 A116 1.87735 -0.00025 0.00030 0.00105 0.00135 1.87870 A117 1.98250 0.00054 -0.00056 0.00097 0.00042 1.98292 A118 2.11354 0.00057 0.00094 0.00147 0.00241 2.11595 A119 2.18711 -0.00111 -0.00039 -0.00241 -0.00279 2.18432 A120 2.02563 -0.00171 -0.00028 -0.00228 -0.00256 2.02307 A121 1.92516 0.00022 -0.00031 -0.00093 -0.00124 1.92392 A122 1.90301 0.00014 0.00024 0.00014 0.00038 1.90339 A123 1.83423 0.00015 0.00013 0.00024 0.00038 1.83461 A124 1.92460 -0.00033 -0.00046 -0.00111 -0.00157 1.92302 A125 1.93589 0.00015 -0.00001 0.00122 0.00122 1.93710 A126 1.93890 -0.00030 0.00044 0.00047 0.00092 1.93982 A127 1.88923 -0.00011 0.00003 -0.00139 -0.00136 1.88787 A128 1.97810 -0.00017 0.00040 0.00073 0.00110 1.97920 A129 1.96809 0.00021 -0.00050 -0.00126 -0.00175 1.96634 A130 1.83555 0.00015 0.00067 0.00130 0.00198 1.83753 A131 1.86647 0.00009 0.00045 0.00068 0.00112 1.86759 A132 1.91788 -0.00015 -0.00093 0.00010 -0.00082 1.91707 A133 1.93929 -0.00021 -0.00041 -0.00309 -0.00351 1.93578 A134 1.90385 0.00021 0.00041 -0.00173 -0.00136 1.90249 A135 1.95210 -0.00014 0.00025 0.00025 0.00052 1.95261 A136 1.89532 -0.00003 -0.00012 -0.00253 -0.00265 1.89267 A137 1.88837 0.00019 -0.00041 0.00331 0.00290 1.89127 A138 1.88329 -0.00002 0.00028 0.00393 0.00422 1.88752 A139 1.95552 -0.00018 0.00017 -0.00054 -0.00042 1.95510 A140 1.88868 0.00006 -0.00043 -0.00276 -0.00317 1.88551 A141 1.89899 -0.00021 -0.00007 -0.00839 -0.00845 1.89054 A142 1.90193 0.00009 0.00006 0.00362 0.00368 1.90561 A143 1.89188 0.00033 0.00019 0.00766 0.00786 1.89975 A144 1.92710 -0.00008 0.00009 0.00037 0.00040 1.92750 A145 1.93248 0.00011 -0.00003 0.00088 0.00081 1.93329 A146 1.86226 -0.00014 -0.00001 -0.00116 -0.00118 1.86108 A147 1.96541 0.00039 0.00007 0.00059 0.00068 1.96610 A148 1.88263 0.00011 0.00034 0.00023 0.00058 1.88321 A149 1.96406 -0.00056 -0.00051 -0.00086 -0.00136 1.96270 A150 1.85021 0.00011 0.00021 0.00024 0.00045 1.85066 A151 1.88652 0.00088 0.00029 0.00095 0.00123 1.88775 A152 1.94267 -0.00113 0.00021 -0.00184 -0.00161 1.94106 A153 1.90377 0.00017 -0.00034 0.00057 0.00023 1.90400 A154 1.91452 0.00016 0.00010 -0.00008 0.00000 1.91452 A155 1.90499 -0.00011 -0.00038 -0.00152 -0.00188 1.90311 A156 1.91089 0.00005 0.00010 0.00188 0.00198 1.91287 A157 1.98677 -0.00017 0.00013 -0.00249 -0.00240 1.98437 A158 1.82881 0.00014 0.00019 -0.00020 -0.00001 1.82879 A159 1.89621 0.00008 -0.00018 0.00410 0.00392 1.90013 A160 1.89217 0.00015 -0.00052 -0.00005 -0.00057 1.89160 A161 1.97921 0.00004 -0.00042 0.00036 -0.00011 1.97910 A162 2.15921 0.00008 -0.00039 -0.00052 -0.00096 2.15825 A163 2.14475 -0.00012 0.00071 0.00005 0.00071 2.14546 A164 1.85876 0.00024 0.00063 0.00149 0.00212 1.86088 D1 -0.00299 0.00004 -0.00005 -0.00203 -0.00208 -0.00507 D2 -3.10879 0.00003 -0.00047 0.00035 -0.00012 -3.10891 D3 3.07679 0.00001 0.00028 -0.00347 -0.00319 3.07360 D4 -0.02901 0.00000 -0.00013 -0.00110 -0.00124 -0.03025 D5 -0.30292 -0.00014 -0.00002 0.00368 0.00365 -0.29927 D6 2.89764 -0.00008 -0.00035 0.00504 0.00469 2.90233 D7 2.62659 -0.00017 0.00059 0.03167 0.03226 2.65885 D8 -0.53726 0.00031 0.00016 0.02442 0.02458 -0.51268 D9 -0.57211 -0.00021 0.00091 0.03036 0.03127 -0.54084 D10 2.54723 0.00027 0.00047 0.02311 0.02359 2.57082 D11 0.94743 0.00002 0.00085 0.00154 0.00239 0.94983 D12 -1.11069 0.00006 0.00052 -0.00015 0.00037 -1.11033 D13 3.11240 0.00013 0.00096 0.00086 0.00182 3.11423 D14 -1.10759 0.00004 0.00107 -0.00001 0.00106 -1.10654 D15 3.11746 0.00009 0.00073 -0.00170 -0.00097 3.11649 D16 1.05738 0.00015 0.00118 -0.00069 0.00049 1.05786 D17 3.13233 -0.00035 0.00069 -0.00205 -0.00137 3.13096 D18 1.07421 -0.00031 0.00035 -0.00375 -0.00339 1.07081 D19 -0.98588 -0.00024 0.00080 -0.00273 -0.00194 -0.98782 D20 0.85763 0.00005 -0.00051 -0.00231 -0.00283 0.85481 D21 -1.23057 0.00018 -0.00076 -0.00282 -0.00357 -1.23414 D22 2.93812 -0.00015 -0.00027 -0.00144 -0.00171 2.93642 D23 -2.81043 0.00030 -0.00374 0.00656 0.00282 -2.80761 D24 -0.64715 -0.00010 -0.00365 0.00359 -0.00007 -0.64721 D25 1.40889 0.00039 -0.00436 0.00402 -0.00034 1.40856 D26 0.80234 0.00003 -0.00125 0.00011 -0.00113 0.80121 D27 2.88437 -0.00001 -0.00144 -0.00102 -0.00246 2.88191 D28 -1.33582 0.00002 -0.00155 -0.00112 -0.00267 -1.33849 D29 2.85710 0.00003 -0.00097 0.00142 0.00044 2.85754 D30 -1.34406 -0.00001 -0.00117 0.00028 -0.00089 -1.34495 D31 0.71893 0.00002 -0.00128 0.00018 -0.00109 0.71784 D32 -1.36959 0.00005 -0.00153 0.00031 -0.00122 -1.37081 D33 0.71244 0.00001 -0.00173 -0.00083 -0.00255 0.70989 D34 2.77543 0.00004 -0.00183 -0.00092 -0.00276 2.77268 D35 -0.86811 -0.00008 -0.00001 -0.00802 -0.00803 -0.87614 D36 1.26417 -0.00003 0.00041 -0.00890 -0.00849 1.25568 D37 -2.94367 -0.00003 0.00017 -0.00830 -0.00813 -2.95180 D38 -0.27159 0.00001 0.00062 -0.00052 0.00010 -0.27149 D39 2.83338 0.00002 0.00104 -0.00296 -0.00192 2.83146 D40 -2.32878 -0.00009 0.00086 0.00017 0.00103 -2.32775 D41 0.77619 -0.00008 0.00128 -0.00227 -0.00099 0.77520 D42 1.80274 -0.00003 0.00100 0.00072 0.00172 1.80446 D43 -1.37548 -0.00002 0.00143 -0.00173 -0.00030 -1.37578 D44 2.87948 -0.00004 0.00172 -0.01014 -0.00841 2.87107 D45 0.76703 -0.00002 0.00139 -0.01027 -0.00888 0.75815 D46 -1.37690 0.00008 0.00155 -0.00970 -0.00815 -1.38505 D47 2.11401 -0.00077 -0.00772 -0.00866 -0.01638 2.09763 D48 -2.08053 -0.00108 -0.00740 -0.01212 -0.01953 -2.10006 D49 0.01496 -0.00022 -0.00753 -0.00826 -0.01579 -0.00083 D50 -0.35813 0.00031 -0.00072 -0.01862 -0.01934 -0.37747 D51 2.80559 -0.00016 -0.00029 -0.01141 -0.01170 2.79390 D52 -0.56385 -0.00006 -0.00518 0.01945 0.01427 -0.54958 D53 1.58388 -0.00006 -0.00515 0.01933 0.01418 1.59806 D54 -2.62224 -0.00003 -0.00488 0.01979 0.01491 -2.60733 D55 -3.10308 0.00052 -0.00004 -0.00080 -0.00084 -3.10392 D56 1.11486 -0.00022 -0.00076 0.00049 -0.00027 1.11459 D57 -1.00073 -0.00006 -0.00041 -0.00128 -0.00169 -1.00242 D58 1.07775 0.00043 0.00008 -0.00075 -0.00066 1.07709 D59 -0.98750 -0.00031 -0.00064 0.00055 -0.00008 -0.98758 D60 -3.10309 -0.00015 -0.00028 -0.00122 -0.00150 -3.10459 D61 -1.06378 0.00050 -0.00011 -0.00170 -0.00181 -1.06559 D62 -3.12903 -0.00023 -0.00083 -0.00040 -0.00123 -3.13026 D63 1.03857 -0.00007 -0.00048 -0.00218 -0.00265 1.03591 D64 1.04834 0.00002 0.00149 0.00018 0.00167 1.05001 D65 -1.04807 0.00005 0.00207 0.00175 0.00383 -1.04425 D66 -3.07498 -0.00006 0.00187 0.00075 0.00262 -3.07236 D67 2.68435 0.00029 0.00504 -0.00587 -0.00082 2.68353 D68 -0.51450 0.00025 0.00269 -0.00523 -0.00254 -0.51705 D69 -1.53321 0.00001 0.00460 -0.00830 -0.00370 -1.53692 D70 1.55112 -0.00004 0.00225 -0.00767 -0.00542 1.54569 D71 0.52737 -0.00002 0.00489 -0.00734 -0.00245 0.52492 D72 -2.67149 -0.00007 0.00254 -0.00671 -0.00417 -2.67566 D73 2.96948 0.00004 -0.00336 0.00659 0.00323 2.97271 D74 0.92386 0.00019 -0.00438 0.00806 0.00368 0.92753 D75 -1.19380 0.00034 -0.00477 0.00581 0.00104 -1.19277 D76 0.94059 -0.00003 -0.00375 0.00556 0.00182 0.94241 D77 -1.10503 0.00012 -0.00476 0.00703 0.00227 -1.10277 D78 3.06049 0.00027 -0.00515 0.00478 -0.00037 3.06012 D79 -1.22403 -0.00020 -0.00461 0.00896 0.00434 -1.21969 D80 3.01353 -0.00006 -0.00563 0.01042 0.00479 3.01832 D81 0.89587 0.00009 -0.00602 0.00817 0.00215 0.89802 D82 -1.02386 0.00032 0.00111 -0.00222 -0.00110 -1.02496 D83 -3.11156 0.00019 0.00132 -0.00202 -0.00069 -3.11226 D84 1.10217 -0.00065 0.00113 -0.00786 -0.00674 1.09543 D85 -2.78189 0.00094 -0.00139 -0.00872 -0.01011 -2.79200 D86 -0.68336 0.00035 -0.00269 -0.00897 -0.01166 -0.69502 D87 1.33517 0.00080 -0.00190 -0.00417 -0.00607 1.32911 D88 -0.89151 0.00009 0.00362 -0.00638 -0.00276 -0.89428 D89 1.17415 0.00006 0.00382 -0.00637 -0.00255 1.17160 D90 -3.07275 -0.00031 0.00319 -0.00799 -0.00480 -3.07755 D91 1.13139 0.00017 0.00394 -0.00820 -0.00426 1.12713 D92 -3.08613 0.00013 0.00414 -0.00819 -0.00404 -3.09018 D93 -1.04985 -0.00024 0.00351 -0.00981 -0.00629 -1.05614 D94 -3.04755 0.00035 0.00459 -0.00615 -0.00156 -3.04911 D95 -0.98189 0.00032 0.00479 -0.00613 -0.00134 -0.98323 D96 1.05440 -0.00005 0.00416 -0.00776 -0.00359 1.05080 D97 0.58471 0.00006 -0.00270 -0.00761 -0.01031 0.57440 D98 2.72333 -0.00002 -0.00241 -0.00912 -0.01153 2.71180 D99 -1.48455 0.00010 -0.00209 -0.00840 -0.01049 -1.49504 D100 -1.15534 0.00064 -0.00298 0.00527 0.00229 -1.15304 D101 0.91994 0.00010 -0.00198 0.00234 0.00036 0.92030 D102 3.03234 -0.00012 -0.00250 0.00284 0.00033 3.03267 D103 3.07129 0.00066 -0.00322 0.00781 0.00460 3.07589 D104 -1.13662 0.00011 -0.00222 0.00488 0.00266 -1.13396 D105 0.97578 -0.00011 -0.00275 0.00538 0.00263 0.97841 D106 1.03688 0.00072 -0.00296 0.00755 0.00460 1.04147 D107 3.11215 0.00018 -0.00196 0.00462 0.00266 3.11482 D108 -1.05863 -0.00004 -0.00248 0.00512 0.00263 -1.05600 D109 1.36134 0.00023 -0.00455 -0.01180 -0.01635 1.34498 D110 -0.80271 0.00003 -0.00558 -0.01306 -0.01864 -0.82135 D111 -2.86597 0.00000 -0.00523 -0.01459 -0.01982 -2.88579 D112 2.31229 -0.00046 -0.00256 0.00579 0.00322 2.31550 D113 -1.87171 -0.00057 -0.00291 0.00452 0.00161 -1.87010 D114 0.23819 0.00025 -0.00308 0.00926 0.00618 0.24437 D115 3.10070 0.00000 -0.00137 0.00024 -0.00114 3.09956 D116 0.01747 0.00007 0.00101 -0.00033 0.00069 0.01815 D117 -1.07200 0.00000 0.00017 0.00245 0.00262 -1.06938 D118 1.03507 0.00002 0.00011 0.00227 0.00238 1.03745 D119 3.12286 0.00000 0.00015 0.00234 0.00249 3.12534 D120 -2.60811 0.00063 -0.00397 0.01712 0.01315 -2.59496 D121 1.57304 -0.00011 -0.00343 0.01504 0.01162 1.58467 D122 -0.51566 -0.00022 -0.00264 0.01747 0.01483 -0.50083 D123 1.58282 0.00049 -0.00310 0.01588 0.01278 1.59559 D124 -0.51922 -0.00025 -0.00256 0.01380 0.01125 -0.50797 D125 -2.60792 -0.00036 -0.00177 0.01623 0.01446 -2.59346 D126 -0.55652 0.00086 -0.00481 0.01466 0.00984 -0.54668 D127 -2.65855 0.00013 -0.00427 0.01259 0.00831 -2.65024 D128 1.53593 0.00001 -0.00348 0.01502 0.01153 1.54745 D129 1.24082 0.00052 0.00063 -0.00692 -0.00630 1.23452 D130 -0.84072 0.00010 0.00119 -0.00760 -0.00641 -0.84713 D131 -2.92205 -0.00074 0.00332 -0.00546 -0.00214 -2.92419 D132 2.12307 -0.00038 0.00777 -0.02681 -0.01902 2.10405 D133 -1.00962 -0.00010 0.00427 -0.03019 -0.02591 -1.03553 D134 -2.10049 -0.00027 0.00771 -0.02898 -0.02127 -2.12176 D135 1.05000 0.00001 0.00421 -0.03236 -0.02815 1.02185 D136 -0.00111 0.00016 0.00605 -0.03024 -0.02420 -0.02531 D137 -3.13381 0.00045 0.00255 -0.03362 -0.03109 3.11829 D138 1.59222 -0.00002 -0.00182 0.00015 -0.00168 1.59054 D139 -0.46177 -0.00009 -0.00178 -0.00150 -0.00328 -0.46505 D140 -2.60507 -0.00008 -0.00194 -0.00232 -0.00426 -2.60934 D141 -0.43899 0.00009 -0.00149 -0.00092 -0.00241 -0.44140 D142 -2.49298 0.00001 -0.00144 -0.00257 -0.00401 -2.49699 D143 1.64690 0.00003 -0.00160 -0.00339 -0.00499 1.64191 D144 -2.56569 0.00049 -0.00284 0.00122 -0.00162 -2.56731 D145 1.66350 0.00041 -0.00279 -0.00043 -0.00322 1.66028 D146 -0.47980 0.00042 -0.00295 -0.00125 -0.00420 -0.48400 D147 -0.70493 -0.00029 0.00171 0.00052 0.00221 -0.70272 D148 -2.80399 -0.00005 0.00187 -0.00121 0.00065 -2.80334 D149 1.40663 0.00050 0.00274 -0.00093 0.00180 1.40844 D150 -2.36418 -0.00019 0.00224 0.00128 0.00352 -2.36066 D151 -0.23588 0.00015 0.00183 0.00292 0.00475 -0.23114 D152 1.76794 -0.00053 0.00146 0.00231 0.00376 1.77170 D153 1.07947 0.00012 -0.00035 0.00876 0.00843 1.08790 D154 -3.11476 0.00015 -0.00077 0.00816 0.00740 -3.10736 D155 -1.08328 0.00026 -0.00117 0.00810 0.00694 -1.07633 D156 3.12157 -0.00003 -0.00009 0.00962 0.00954 3.13111 D157 -1.07266 0.00000 -0.00052 0.00902 0.00851 -1.06415 D158 0.95882 0.00011 -0.00092 0.00897 0.00805 0.96687 D159 -1.05727 -0.00001 -0.00073 0.01067 0.00994 -1.04733 D160 1.03169 0.00002 -0.00116 0.01006 0.00891 1.04060 D161 3.06317 0.00013 -0.00156 0.01001 0.00845 3.07162 D162 1.12210 0.00038 -0.00052 -0.01091 -0.01143 1.11068 D163 -3.06251 -0.00011 -0.00013 -0.01346 -0.01359 -3.07610 D164 -0.98578 0.00026 -0.00088 -0.01169 -0.01257 -0.99835 D165 -2.66181 0.00107 0.00219 -0.01194 -0.00974 -2.67155 D166 -0.57911 -0.00043 0.00241 -0.01415 -0.01173 -0.59085 D167 1.50174 0.00007 0.00160 -0.01840 -0.01680 1.48494 D168 1.52800 0.00085 0.00259 -0.01185 -0.00926 1.51874 D169 -2.67249 -0.00065 0.00281 -0.01407 -0.01125 -2.68374 D170 -0.59164 -0.00015 0.00200 -0.01832 -0.01632 -0.60795 D171 -0.52981 0.00082 0.00317 -0.01003 -0.00686 -0.53668 D172 1.55289 -0.00068 0.00339 -0.01225 -0.00886 1.54403 D173 -2.64945 -0.00018 0.00257 -0.01650 -0.01392 -2.66337 D174 1.59243 -0.00051 -0.00524 -0.05620 -0.06143 1.53100 D175 -0.54453 -0.00008 -0.00593 -0.05482 -0.06076 -0.60529 D176 -2.62763 -0.00015 -0.00548 -0.05438 -0.05986 -2.68749 D177 2.70388 0.00059 -0.00034 0.00725 0.00692 2.71080 D178 -1.47573 0.00067 0.00009 0.00665 0.00674 -1.46900 D179 0.63460 0.00012 0.00014 0.00820 0.00834 0.64294 D180 -3.03815 0.00083 -0.00762 -0.00659 -0.01421 -3.05235 D181 0.09411 0.00054 -0.00395 -0.00302 -0.00697 0.08714 D182 -0.96956 0.00019 -0.00034 0.03377 0.03343 -0.93613 D183 1.14625 0.00001 -0.00096 0.03191 0.03094 1.17719 D184 -3.05713 -0.00020 -0.00025 0.03266 0.03241 -3.02471 D185 -2.60870 -0.00054 -0.00004 -0.00929 -0.00934 -2.61804 D186 1.55342 0.00020 -0.00054 -0.00759 -0.00814 1.54528 D187 -0.54020 0.00011 -0.00049 -0.00891 -0.00941 -0.54961 D188 1.64554 -0.00055 -0.00112 -0.01042 -0.01154 1.63399 D189 -0.47553 0.00018 -0.00162 -0.00872 -0.01034 -0.48587 D190 -2.56915 0.00009 -0.00157 -0.01004 -0.01162 -2.58076 D191 -0.54742 -0.00038 0.00023 -0.01011 -0.00988 -0.55730 D192 -2.66849 0.00036 -0.00027 -0.00841 -0.00868 -2.67717 D193 1.52108 0.00027 -0.00022 -0.00973 -0.00995 1.51113 D194 -0.62831 -0.00010 0.00224 0.00800 0.01023 -0.61808 D195 -2.68868 0.00003 0.00157 0.00848 0.01004 -2.67864 D196 1.59123 -0.00008 0.00113 0.00696 0.00808 1.59931 D197 2.43392 0.00031 0.00387 0.00595 0.00981 2.44373 D198 -0.71393 -0.00041 -0.00060 -0.01182 -0.01242 -0.72635 D199 -1.77469 0.00035 0.00391 0.00394 0.00784 -1.76684 D200 1.36065 -0.00037 -0.00056 -0.01382 -0.01438 1.34626 D201 0.20880 0.00050 0.00447 0.00587 0.01035 0.21915 D202 -2.93905 -0.00022 0.00000 -0.01189 -0.01187 -2.95093 D203 1.55019 -0.00002 -0.00083 -0.02285 -0.02369 1.52650 D204 -0.54707 -0.00005 -0.00072 -0.02519 -0.02591 -0.57298 D205 -2.64142 0.00014 -0.00054 -0.01919 -0.01975 -2.66116 D206 -0.53873 0.00002 -0.00069 -0.01670 -0.01740 -0.55613 D207 -2.63600 -0.00002 -0.00059 -0.01904 -0.01962 -2.65561 D208 1.55284 0.00017 -0.00040 -0.01304 -0.01345 1.53939 D209 -2.62067 -0.00001 -0.00147 -0.02061 -0.02208 -2.64275 D210 1.56525 -0.00004 -0.00136 -0.02295 -0.02430 1.54095 D211 -0.52910 0.00014 -0.00118 -0.01695 -0.01814 -0.54723 D212 1.17782 0.00006 -0.00124 0.00508 0.00382 1.18163 D213 -0.93810 0.00020 -0.00092 0.01142 0.01050 -0.92760 D214 -2.98118 0.00000 -0.00053 0.00673 0.00619 -2.97499 D215 0.66980 0.00004 0.00105 -0.05370 -0.05266 0.61714 D216 2.81138 -0.00018 0.00041 -0.05515 -0.05474 2.75664 D217 -1.42423 -0.00013 0.00021 -0.05426 -0.05403 -1.47827 D218 -0.50687 -0.00016 0.00105 0.01444 0.01548 -0.49139 D219 1.53739 -0.00005 0.00142 0.01451 0.01593 1.55331 D220 -2.72290 0.00020 0.00171 0.01441 0.01611 -2.70679 D221 1.58266 -0.00014 0.00065 0.01305 0.01369 1.59635 D222 -2.65627 -0.00004 0.00103 0.01313 0.01414 -2.64214 D223 -0.63338 0.00021 0.00131 0.01303 0.01433 -0.61905 D224 -2.60259 0.00000 0.00091 0.02014 0.02107 -2.58153 D225 -0.55834 0.00011 0.00129 0.02022 0.02151 -0.53683 D226 1.46456 0.00036 0.00157 0.02012 0.02170 1.48626 D227 1.88699 0.00050 0.00183 0.15106 0.15293 2.03992 D228 -2.26554 0.00035 0.00210 0.15000 0.15205 -2.11348 D229 -0.18337 0.00061 0.00234 0.15933 0.16167 -0.02170 D230 -1.04951 -0.00039 -0.00063 -0.00199 -0.00264 -1.05215 D231 1.03749 0.00009 -0.00008 -0.00202 -0.00212 1.03537 D232 3.12751 0.00009 -0.00042 -0.00277 -0.00321 3.12431 D233 -3.08121 -0.00034 -0.00079 -0.00122 -0.00201 -3.08322 D234 -0.99420 0.00014 -0.00024 -0.00124 -0.00149 -0.99569 D235 1.09582 0.00014 -0.00058 -0.00200 -0.00258 1.09324 D236 1.16727 -0.00022 -0.00097 -0.00117 -0.00214 1.16512 D237 -3.02891 0.00026 -0.00041 -0.00119 -0.00163 -3.03054 D238 -0.93889 0.00026 -0.00076 -0.00195 -0.00271 -0.94160 D239 1.03547 0.00035 -0.00045 0.00668 0.00623 1.04170 D240 -1.16363 0.00034 -0.00004 0.00571 0.00568 -1.15795 D241 3.06558 0.00045 -0.00030 0.00574 0.00544 3.07102 D242 -0.00822 -0.00020 -0.00001 -0.00652 -0.00654 -0.01475 D243 3.13958 0.00051 0.00443 0.01108 0.01551 -3.12810 Item Value Threshold Converged? Maximum Force 0.002112 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.227888 0.001800 NO RMS Displacement 0.024862 0.001200 NO Predicted change in Energy=-2.304480D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 15:19:08 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 -7.420833 0.788957 0.683667 2 6 0 -5.556055 -0.142120 -0.503172 3 6 0 -6.415641 -0.091141 -1.766466 4 6 0 -7.846830 -0.518303 -1.397280 5 6 0 -8.289969 0.177553 -0.138110 6 1 0 -6.010712 -0.802519 -2.490194 7 1 0 -8.500825 -0.222743 -2.230670 8 1 0 -9.344001 0.228467 0.114132 9 1 0 -5.620073 -1.131311 -0.036636 10 8 0 -6.068810 0.832675 0.462065 11 8 0 -4.255764 0.222194 -0.793589 12 8 0 -6.392095 1.179844 -2.384494 13 1 0 -6.582675 1.846596 -1.704781 14 8 0 -7.825885 -1.945873 -1.262025 15 1 0 -8.633025 -2.216644 -0.796980 16 6 0 -7.908683 1.551518 1.891555 17 8 0 -7.114006 1.676153 2.970546 18 8 0 -8.998715 2.077795 1.883020 19 6 0 -6.017956 0.787682 3.262979 20 1 0 -6.219890 -0.225386 2.901729 21 1 0 -5.087995 1.162215 2.832921 22 1 0 -5.952025 0.772691 4.352675 23 6 0 -2.202033 -1.043767 -0.590402 24 6 0 -0.878622 0.807575 -1.245346 25 6 0 -1.795984 1.811933 -0.521368 26 6 0 -2.536331 1.127033 0.638562 27 6 0 -3.220428 -0.156713 0.135447 28 1 0 -1.434988 -1.362030 0.132535 29 1 0 -2.541143 2.134522 -1.263993 30 1 0 -1.792738 0.857312 1.396034 31 1 0 -3.655177 -0.706208 0.976039 32 1 0 -0.486304 1.249207 -2.170005 33 8 0 -1.578094 -0.342732 -1.664530 34 8 0 0.190693 0.492365 -0.376645 35 8 0 -1.077731 2.917500 -0.007130 36 1 0 -0.329720 3.115102 -0.597708 37 8 0 -3.453332 1.986124 1.283225 38 1 0 -4.240377 2.051205 0.713721 39 6 0 -2.848742 -2.319905 -1.117610 40 8 0 -2.209251 -2.823333 -2.177482 41 8 0 -3.803389 -2.843420 -0.578270 42 6 0 -2.741197 -4.060571 -2.689102 43 1 0 -2.684454 -4.842688 -1.927845 44 1 0 -3.782903 -3.930096 -2.991629 45 1 0 -2.117502 -4.309563 -3.547238 46 6 0 2.594951 0.701385 -0.429605 47 6 0 3.733026 -1.218816 0.382631 48 6 0 2.951541 -1.993088 -0.713687 49 6 0 1.476897 -1.567993 -0.669973 50 6 0 1.357678 -0.052446 -0.987947 51 1 0 3.363809 0.733176 -1.208635 52 1 0 3.017686 -3.063571 -0.476218 53 1 0 0.912278 -2.133656 -1.415124 54 1 0 1.325422 0.089488 -2.071543 55 1 0 3.751734 -1.779094 1.319945 56 8 0 3.107289 0.020258 0.722910 57 8 0 5.040503 -0.985593 -0.081539 58 8 0 3.436241 -1.727481 -2.013648 59 1 0 4.353463 -2.056289 -2.047597 60 8 0 0.919800 -1.903896 0.597033 61 1 0 1.085436 -1.159587 1.197920 62 6 0 2.211174 2.138738 -0.098588 63 8 0 2.396066 2.458561 1.178018 64 8 0 1.777714 2.889078 -0.953311 65 6 0 1.940289 3.775885 1.573148 66 1 0 2.375679 4.537125 0.922316 67 1 0 0.850609 3.808541 1.514373 68 1 0 2.282298 3.898602 2.600252 69 6 0 7.387578 -1.522212 0.005936 70 6 0 7.417487 0.853098 -0.430941 71 6 0 6.723198 1.232299 0.903844 72 6 0 6.359252 -0.010477 1.739200 73 6 0 6.116554 -1.226993 0.829816 74 1 0 8.023288 -2.198827 0.588904 75 1 0 5.808730 1.785873 0.665037 76 1 0 7.227641 -0.229572 2.370007 77 1 0 5.876954 -2.102436 1.443313 78 1 0 6.677828 0.670170 -1.218319 79 8 0 8.190593 -0.363799 -0.233920 80 8 0 8.271598 1.837130 -0.860476 81 1 0 8.657320 2.208564 -0.040607 82 8 0 7.622029 2.053318 1.662166 83 1 0 7.224803 2.927551 1.778101 84 8 0 5.282874 0.224964 2.624688 85 1 0 4.502950 0.488062 2.098447 86 6 0 7.078650 -2.232541 -1.331721 87 8 0 7.822696 -1.790389 -2.352348 88 8 0 6.266915 -3.123824 -1.446551 89 1 0 8.401566 -1.081042 -1.992046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1301347 0.0231167 0.0211008 Leave Link 202 at Sat Mar 29 15:19:08 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 7759.6651833664 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 Sat Mar 29 15:19:08 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= 1.00D-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= 704 704 704 704 704 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 15:19:11 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 Sat Mar 29 15:19:11 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= -0.001816 -0.002550 -0.002038 Rot= 1.000000 -0.000240 -0.000147 -0.000091 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= -2856.87568664703 Leave Link 401 at Sat Mar 29 15:19:16 2014, MaxMem= 1048576000 cpu: 44.7 (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= 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= -2856.96574941936 DIIS: error= 1.82D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96574941936 IErMin= 1 ErrMin= 1.82D-03 ErrMax= 1.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-03 BMatP= 3.98D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.82D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.390 Goal= None Shift= 0.000 GapD= 1.390 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.41D-04 MaxDP=2.43D-02 OVMax= 1.71D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.41D-04 CP: 1.00D+00 E= -2856.97259111195 Delta-E= -0.006841692586 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97259111195 IErMin= 2 ErrMin= 1.60D-04 ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-05 BMatP= 3.98D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: -0.479D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.479D-01 0.105D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.08D-05 MaxDP=2.79D-03 DE=-6.84D-03 OVMax= 2.69D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.91D-05 CP: 1.00D+00 1.07D+00 E= -2856.97260225571 Delta-E= -0.000011143769 Rises=F Damp=F DIIS: error= 2.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97260225571 IErMin= 2 ErrMin= 1.60D-04 ErrMax= 2.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-04 BMatP= 8.37D-05 IDIUse=3 WtCom= 3.92D-01 WtEn= 6.08D-01 Coeff-Com: -0.453D-01 0.619D+00 0.426D+00 Coeff-En: 0.000D+00 0.465D+00 0.535D+00 Coeff: -0.178D-01 0.526D+00 0.492D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=1.74D-03 DE=-1.11D-05 OVMax= 1.74D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 9.55D-06 CP: 1.00D+00 1.09D+00 4.54D-01 E= -2856.97269011367 Delta-E= -0.000087857956 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97269011367 IErMin= 4 ErrMin= 1.40D-04 ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-05 BMatP= 8.37D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: -0.212D-01 0.236D+00 0.326D+00 0.459D+00 Coeff-En: 0.000D+00 0.000D+00 0.181D+00 0.819D+00 Coeff: -0.211D-01 0.235D+00 0.326D+00 0.460D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.96D-06 MaxDP=8.06D-04 DE=-8.79D-05 OVMax= 9.22D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.97268763660 Delta-E= 0.000002477067 Rises=F Damp=F DIIS: error= 7.24D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97268763660 IErMin= 1 ErrMin= 7.24D-05 ErrMax= 7.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-06 BMatP= 9.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.96D-06 MaxDP=8.06D-04 DE= 2.48D-06 OVMax= 7.15D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.48D-05 CP: 1.00D+00 E= -2856.97268928052 Delta-E= -0.000001643915 Rises=F Damp=F DIIS: error= 7.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97268928052 IErMin= 1 ErrMin= 7.24D-05 ErrMax= 7.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-06 BMatP= 9.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.490D+00 0.510D+00 Coeff: 0.490D+00 0.510D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.73D-06 MaxDP=6.58D-04 DE=-1.64D-06 OVMax= 8.51D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.69D-06 CP: 1.00D+00 9.73D-01 E= -2856.97269321449 Delta-E= -0.000003933976 Rises=F Damp=F DIIS: error= 5.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97269321449 IErMin= 3 ErrMin= 5.50D-05 ErrMax= 5.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-06 BMatP= 8.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-01 0.395D+00 0.588D+00 Coeff: 0.171D-01 0.395D+00 0.588D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=2.93D-04 DE=-3.93D-06 OVMax= 4.14D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.08D-07 CP: 1.00D+00 9.92D-01 6.12D-01 E= -2856.97269612818 Delta-E= -0.000002913681 Rises=F Damp=F DIIS: error= 7.76D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97269612818 IErMin= 4 ErrMin= 7.76D-06 ErrMax= 7.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 3.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-02 0.224D+00 0.358D+00 0.423D+00 Coeff: -0.544D-02 0.224D+00 0.358D+00 0.423D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.14D-07 MaxDP=3.89D-05 DE=-2.91D-06 OVMax= 5.89D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 9.93D-01 6.18D-01 4.60D-01 E= -2856.97269626738 Delta-E= -0.000000139209 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97269626738 IErMin= 5 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-09 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-02 0.116D+00 0.188D+00 0.232D+00 0.467D+00 Coeff: -0.323D-02 0.116D+00 0.188D+00 0.232D+00 0.467D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.11D-08 MaxDP=7.30D-06 DE=-1.39D-07 OVMax= 1.09D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.23D-08 CP: 1.00D+00 9.93D-01 6.18D-01 4.59D-01 7.90D-01 E= -2856.97269626877 Delta-E= -0.000000001388 Rises=F Damp=F DIIS: error= 5.02D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97269626877 IErMin= 6 ErrMin= 5.02D-07 ErrMax= 5.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-10 BMatP= 2.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.801D-03 0.243D-01 0.398D-01 0.530D-01 0.264D+00 0.620D+00 Coeff: -0.801D-03 0.243D-01 0.398D-01 0.530D-01 0.264D+00 0.620D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.33D-08 MaxDP=3.37D-06 DE=-1.39D-09 OVMax= 5.31D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.80D-08 CP: 1.00D+00 9.93D-01 6.18D-01 4.61D-01 8.46D-01 CP: 7.78D-01 E= -2856.97269626865 Delta-E= 0.000000000122 Rises=F Damp=F DIIS: error= 2.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.97269626877 IErMin= 7 ErrMin= 2.43D-07 ErrMax= 2.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-11 BMatP= 2.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.776D-04-0.431D-03-0.197D-03 0.235D-02 0.112D+00 0.424D+00 Coeff-Com: 0.463D+00 Coeff: -0.776D-04-0.431D-03-0.197D-03 0.235D-02 0.112D+00 0.424D+00 Coeff: 0.463D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.93D-09 MaxDP=1.20D-06 DE= 1.22D-10 OVMax= 1.98D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.54D-09 CP: 1.00D+00 9.93D-01 6.18D-01 4.62D-01 8.56D-01 CP: 8.30D-01 5.79D-01 E= -2856.97269626947 Delta-E= -0.000000000815 Rises=F Damp=F DIIS: error= 3.31D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.97269626947 IErMin= 8 ErrMin= 3.31D-08 ErrMax= 3.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-12 BMatP= 8.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.374D-04-0.263D-02-0.407D-02-0.412D-02 0.278D-01 0.141D+00 Coeff-Com: 0.222D+00 0.619D+00 Coeff: 0.374D-04-0.263D-02-0.407D-02-0.412D-02 0.278D-01 0.141D+00 Coeff: 0.222D+00 0.619D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.41D-09 MaxDP=2.09D-07 DE=-8.15D-10 OVMax= 4.42D-07 SCF Done: E(RB3LYP) = -2856.97269627 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0086 KE= 2.832517808153D+03 PE=-2.221175159854D+04 EE= 8.762595910754D+03 Leave Link 502 at Sat Mar 29 15:22:32 2014, MaxMem= 1048576000 cpu: 1554.8 (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 Sat Mar 29 15:22:32 2014, MaxMem= 1048576000 cpu: 4.5 (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 Sat Mar 29 15:22:32 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 Sat Mar 29 15:23:28 2014, MaxMem= 1048576000 cpu: 443.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.02573465D+00-5.74971032D-01 6.52775369D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053992 -0.000452055 0.000521826 2 6 0.000847519 -0.000631020 0.000196929 3 6 0.000037443 -0.000092728 -0.000132027 4 6 -0.000169889 -0.000363084 -0.000017837 5 6 -0.000048951 -0.000021877 -0.000254071 6 1 -0.000053345 -0.000072324 0.000052073 7 1 -0.000113293 -0.000055381 0.000099870 8 1 -0.000026899 0.000084823 0.000046202 9 1 -0.000099597 -0.000158572 -0.000310678 10 8 -0.000126041 0.000832958 -0.000334810 11 8 -0.000188029 0.000289360 -0.000116521 12 8 0.000232883 0.000180201 0.000038526 13 1 -0.000083140 0.000052747 0.000055619 14 8 0.000110096 0.000355025 0.000078014 15 1 -0.000011189 -0.000010867 0.000005105 16 6 0.001532777 0.000781236 -0.000077269 17 8 -0.000742419 0.000051223 -0.000077840 18 8 -0.000791007 -0.000147587 0.000144887 19 6 -0.000006320 -0.000810314 -0.000060802 20 1 0.000005287 0.000042100 0.000194401 21 1 -0.000108398 0.000353739 -0.000245156 22 1 -0.000024737 -0.000035367 0.000162815 23 6 -0.000627307 -0.000258264 0.000461628 24 6 0.000090114 -0.000494248 0.000970191 25 6 -0.000096159 0.000157266 0.000353637 26 6 0.000626624 -0.000824202 -0.000267197 27 6 -0.000213288 -0.000322644 -0.000406414 28 1 0.000099169 -0.000045150 0.000117518 29 1 -0.000203842 0.000410227 0.000148451 30 1 -0.000044152 0.000013308 0.000018202 31 1 0.000152464 0.000109905 0.000069690 32 1 0.000126276 -0.000423355 -0.000128552 33 8 0.000296985 0.000274155 -0.000661516 34 8 0.000272091 0.000167814 -0.001252480 35 8 0.000907808 0.001020510 -0.000142963 36 1 -0.000188784 -0.000018533 -0.000171545 37 8 -0.000319937 0.000560417 0.000083857 38 1 -0.000116815 -0.000200048 0.000192170 39 6 -0.000346955 0.000320764 0.000626556 40 8 0.000435064 -0.000077383 -0.000299801 41 8 0.000193030 0.000014707 -0.000277109 42 6 -0.000068832 -0.000031117 0.000099918 43 1 0.000001323 -0.000040097 0.000001339 44 1 -0.000041942 0.000016752 -0.000032571 45 1 0.000007921 0.000000170 -0.000030771 46 6 -0.000870065 0.001034461 -0.000715641 47 6 0.000843500 -0.000311134 -0.000611837 48 6 -0.000626828 -0.000493436 -0.000001935 49 6 0.000554722 -0.000166040 -0.000272358 50 6 0.000625842 0.000373290 0.001194090 51 1 0.000276740 -0.000132758 -0.000081203 52 1 0.000183991 0.000150402 -0.000040493 53 1 -0.000109075 -0.000137841 0.000100306 54 1 -0.000520566 0.000181336 -0.000075375 55 1 -0.000084041 -0.000139359 0.000004230 56 8 -0.000586328 0.000066573 0.000483192 57 8 -0.000837216 0.000289639 0.000393591 58 8 0.000592925 0.000178606 -0.000208575 59 1 -0.000431750 -0.000383205 0.000137587 60 8 -0.000554429 -0.000273292 -0.000017292 61 1 0.000323013 0.000316962 0.000045848 62 6 0.000046146 -0.001523081 -0.001216117 63 8 0.000719155 0.001013146 0.002121445 64 8 -0.000720823 -0.000004807 -0.000286932 65 6 0.000671527 -0.000987721 -0.000613020 66 1 -0.000242070 0.000136736 0.000028878 67 1 -0.000407148 0.000059676 0.000069652 68 1 -0.000406648 -0.000037771 0.000128354 69 6 -0.000151498 0.000261021 -0.000047168 70 6 -0.000202836 -0.000011831 0.000388074 71 6 0.000777037 -0.000254710 0.000104899 72 6 -0.001060379 -0.000463576 -0.000095860 73 6 0.000766720 -0.000242835 -0.000135101 74 1 0.000048812 -0.000032611 -0.000051306 75 1 -0.000219589 0.000470707 -0.000169323 76 1 -0.000052574 -0.000136564 0.000030431 77 1 -0.000050602 0.000116697 0.000168982 78 1 -0.000187270 -0.000079571 0.000239047 79 8 0.000115336 0.000391444 0.000518521 80 8 0.000158174 0.000273617 0.000619503 81 1 0.000261699 -0.000171197 -0.000211116 82 8 0.000516539 0.000238579 -0.001866621 83 1 -0.000598536 -0.000132921 0.000799541 84 8 0.000749139 0.000472027 -0.000090296 85 1 -0.000368366 -0.000228647 -0.000136202 86 6 0.001036138 -0.000544946 0.000016513 87 8 -0.000370708 -0.000180485 0.000063872 88 8 -0.000396752 0.000450175 -0.000248335 89 1 -0.000270671 0.000092057 0.000094058 ------------------------------------------------------------------- Cartesian Forces: Max 0.002121445 RMS 0.000446303 Leave Link 716 at Sat Mar 29 15:23:28 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 0.002095221 RMS 0.000372665 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 = .37267D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 DE= -2.38D-04 DEPred=-2.30D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 7.0914D-01 1.0458D+00 Trust test= 1.03D+00 RLast= 3.49D-01 DXMaxT set to 7.09D-01 ITU= 1 1 0 0 0 0 -1 1 0 -1 0 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00085 0.00337 0.00359 0.00493 0.00522 Eigenvalues --- 0.00537 0.00540 0.00569 0.00610 0.00637 Eigenvalues --- 0.00836 0.00994 0.01055 0.01085 0.01134 Eigenvalues --- 0.01223 0.01279 0.01279 0.01357 0.01364 Eigenvalues --- 0.01375 0.01408 0.01429 0.01452 0.01486 Eigenvalues --- 0.01522 0.01530 0.01544 0.01569 0.01585 Eigenvalues --- 0.01614 0.01770 0.01796 0.01886 0.01958 Eigenvalues --- 0.02108 0.02209 0.02250 0.02355 0.02568 Eigenvalues --- 0.02631 0.02721 0.02961 0.03057 0.03127 Eigenvalues --- 0.03350 0.03660 0.03920 0.04247 0.04305 Eigenvalues --- 0.04392 0.04415 0.04465 0.04528 0.04697 Eigenvalues --- 0.04748 0.04802 0.04849 0.04888 0.04933 Eigenvalues --- 0.04981 0.05018 0.05101 0.05226 0.05249 Eigenvalues --- 0.05382 0.05520 0.05544 0.05598 0.05689 Eigenvalues --- 0.05773 0.05956 0.06123 0.06157 0.06345 Eigenvalues --- 0.06383 0.06446 0.06613 0.06734 0.06783 Eigenvalues --- 0.06869 0.06932 0.06993 0.07106 0.07218 Eigenvalues --- 0.07254 0.07421 0.07467 0.07495 0.07719 Eigenvalues --- 0.07941 0.08226 0.08628 0.08875 0.09419 Eigenvalues --- 0.09557 0.09634 0.09782 0.10142 0.10238 Eigenvalues --- 0.10351 0.10643 0.10690 0.10782 0.10848 Eigenvalues --- 0.11408 0.11796 0.12011 0.12238 0.13013 Eigenvalues --- 0.13259 0.14745 0.15019 0.15690 0.15788 Eigenvalues --- 0.15861 0.15937 0.15980 0.15988 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16008 0.16015 0.16029 0.16056 Eigenvalues --- 0.16102 0.16216 0.16527 0.16570 0.16691 Eigenvalues --- 0.17239 0.17460 0.17535 0.17653 0.18680 Eigenvalues --- 0.18935 0.19231 0.19458 0.19540 0.19715 Eigenvalues --- 0.20120 0.20547 0.20922 0.21201 0.21229 Eigenvalues --- 0.22068 0.22797 0.23487 0.23869 0.24254 Eigenvalues --- 0.24584 0.24875 0.24971 0.25001 0.25016 Eigenvalues --- 0.25085 0.25196 0.25342 0.25581 0.25699 Eigenvalues --- 0.26125 0.26532 0.26647 0.26695 0.27233 Eigenvalues --- 0.27460 0.27624 0.27801 0.27874 0.27920 Eigenvalues --- 0.28072 0.28323 0.29891 0.30110 0.30419 Eigenvalues --- 0.30498 0.30595 0.30671 0.30697 0.30739 Eigenvalues --- 0.30764 0.30816 0.30916 0.30921 0.30946 Eigenvalues --- 0.30998 0.31060 0.31125 0.31144 0.31151 Eigenvalues --- 0.31195 0.31234 0.31465 0.31551 0.31649 Eigenvalues --- 0.31733 0.31779 0.31834 0.31880 0.31933 Eigenvalues --- 0.31935 0.31947 0.32080 0.32656 0.33195 Eigenvalues --- 0.33548 0.34183 0.34764 0.36299 0.37544 Eigenvalues --- 0.38236 0.38631 0.39696 0.40606 0.40761 Eigenvalues --- 0.40830 0.41062 0.41089 0.41828 0.42066 Eigenvalues --- 0.42192 0.42340 0.42422 0.42820 0.43155 Eigenvalues --- 0.43479 0.43568 0.43784 0.44008 0.44101 Eigenvalues --- 0.44571 0.45049 0.45502 0.46283 0.46961 Eigenvalues --- 0.51982 0.52590 0.52866 0.53155 0.53235 Eigenvalues --- 0.53328 0.53605 0.53650 0.53738 0.53881 Eigenvalues --- 0.54015 0.54068 0.54107 0.54387 0.56018 Eigenvalues --- 0.62855 0.75951 0.89253 0.89580 0.89937 Eigenvalues --- 0.90765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.32123591D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.37D-04 SmlDif= 1.00D-05 RMS Error= 0.1185709751D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.21652 0.32039 -0.54349 -0.01944 0.02601 Iteration 1 RMS(Cart)= 0.03146253 RMS(Int)= 0.00440636 Iteration 2 RMS(Cart)= 0.00422503 RMS(Int)= 0.00012405 Iteration 3 RMS(Cart)= 0.00012428 RMS(Int)= 0.00002429 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002429 ITry= 1 IFail=0 DXMaxC= 3.27D-01 DCOld= 1.00D+10 DXMaxT= 7.09D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53852 0.00007 0.00005 0.00013 0.00017 2.53869 R2 2.59036 0.00039 -0.00046 -0.00059 -0.00106 2.58931 R3 2.85248 0.00019 0.00003 -0.00074 -0.00070 2.85178 R4 2.88912 0.00003 0.00062 0.00102 0.00164 2.89076 R5 2.07031 0.00002 0.00032 0.00038 0.00070 2.07101 R6 2.76755 0.00071 -0.00237 -0.00396 -0.00633 2.76121 R7 2.61017 -0.00024 0.00070 0.00105 0.00176 2.61192 R8 2.90740 0.00015 0.00033 0.00097 0.00130 2.90870 R9 2.06474 -0.00001 0.00001 -0.00026 -0.00025 2.06449 R10 2.67108 0.00017 0.00037 0.00095 0.00132 2.67241 R11 2.84471 -0.00015 0.00031 -0.00018 0.00013 2.84484 R12 2.07836 -0.00002 0.00015 -0.00007 0.00008 2.07844 R13 2.71009 -0.00033 -0.00008 -0.00033 -0.00042 2.70967 R14 2.05033 0.00004 0.00007 0.00002 0.00009 2.05042 R15 2.72448 -0.00002 -0.00044 -0.00015 -0.00059 2.72390 R16 1.83497 0.00009 -0.00007 0.00000 -0.00007 1.83490 R17 1.83319 0.00001 -0.00004 -0.00001 -0.00005 1.83314 R18 2.54326 -0.00058 0.00041 -0.00107 -0.00066 2.54260 R19 2.28743 0.00065 0.00011 0.00043 0.00054 2.28798 R20 2.72293 0.00018 -0.00019 -0.00010 -0.00029 2.72264 R21 2.06801 -0.00010 0.00053 0.00028 0.00080 2.06881 R22 2.06149 0.00013 -0.00016 0.00054 0.00038 2.06188 R23 2.06319 0.00016 0.00006 0.00030 0.00036 2.06355 R24 2.89742 -0.00016 -0.00043 -0.00089 -0.00133 2.89609 R25 2.08066 0.00016 0.00015 0.00005 0.00020 2.08086 R26 2.69543 0.00033 0.00008 0.00042 0.00050 2.69593 R27 2.88126 -0.00028 -0.00049 -0.00094 -0.00143 2.87983 R28 2.91192 0.00038 -0.00162 -0.00030 -0.00191 2.91000 R29 2.07349 -0.00002 0.00021 0.00026 0.00047 2.07396 R30 2.66457 -0.00031 0.00033 0.00030 0.00063 2.66520 R31 2.67076 -0.00094 -0.00036 -0.00112 -0.00148 2.66928 R32 2.90468 0.00024 -0.00015 0.00025 0.00010 2.90478 R33 2.07940 0.00016 0.00050 0.00079 0.00129 2.08069 R34 2.67422 0.00103 -0.00092 -0.00008 -0.00100 2.67322 R35 2.90865 0.00031 0.00014 0.00065 0.00079 2.90945 R36 2.06961 -0.00002 0.00002 -0.00024 -0.00022 2.06939 R37 2.66881 0.00063 -0.00025 0.00017 -0.00008 2.66873 R38 2.06797 -0.00006 0.00025 -0.00005 0.00020 2.06818 R39 2.69401 -0.00092 -0.00112 -0.00230 -0.00341 2.69060 R40 1.83931 -0.00004 -0.00045 -0.00064 -0.00109 1.83821 R41 1.83995 -0.00003 -0.00018 -0.00028 -0.00046 1.83949 R42 2.52525 0.00042 0.00039 0.00043 0.00082 2.52607 R43 2.29608 -0.00028 0.00013 0.00001 0.00014 2.29623 R44 2.72244 0.00007 -0.00005 0.00008 0.00003 2.72247 R45 2.06529 0.00003 0.00008 0.00001 0.00009 2.06538 R46 2.06465 0.00005 0.00005 0.00004 0.00009 2.06474 R47 2.05919 0.00003 0.00011 0.00000 0.00011 2.05930 R48 2.93416 -0.00186 -0.00012 -0.00002 -0.00014 2.93402 R49 2.06926 0.00025 0.00043 0.00034 0.00077 2.07003 R50 2.70878 -0.00022 0.00015 0.00047 0.00063 2.70941 R51 2.88011 -0.00113 0.00073 -0.00041 0.00031 2.88042 R52 2.93494 0.00071 -0.00077 -0.00078 -0.00156 2.93338 R53 2.06389 0.00007 0.00007 0.00003 0.00010 2.06399 R54 2.70082 0.00030 -0.00073 -0.00073 -0.00145 2.69936 R55 2.65864 -0.00035 0.00081 0.00151 0.00231 2.66095 R56 2.90132 0.00030 0.00035 0.00161 0.00196 2.90328 R57 2.07586 -0.00014 0.00019 -0.00008 0.00011 2.07598 R58 2.66939 0.00008 0.00005 -0.00010 -0.00006 2.66933 R59 2.93498 0.00046 -0.00014 -0.00067 -0.00081 2.93417 R60 2.06492 0.00006 -0.00006 -0.00036 -0.00041 2.06451 R61 2.69145 0.00011 -0.00106 -0.00228 -0.00335 2.68810 R62 2.06609 0.00011 0.00006 0.00018 0.00024 2.06633 R63 2.70351 0.00033 0.00000 0.00146 0.00146 2.70498 R64 1.84242 -0.00028 0.00005 -0.00031 -0.00026 1.84216 R65 1.83459 0.00033 0.00000 0.00059 0.00058 1.83517 R66 2.51141 0.00176 -0.00003 0.00097 0.00094 2.51235 R67 2.30008 0.00046 -0.00080 -0.00083 -0.00163 2.29845 R68 2.73795 -0.00074 -0.00002 0.00001 -0.00001 2.73795 R69 2.06373 -0.00002 -0.00001 -0.00036 -0.00037 2.06336 R70 2.06311 0.00040 0.00014 0.00044 0.00057 2.06369 R71 2.05882 -0.00001 -0.00003 -0.00016 -0.00019 2.05863 R72 2.91621 -0.00008 0.00025 0.00016 0.00042 2.91663 R73 2.07163 0.00002 0.00020 0.00020 0.00040 2.07203 R74 2.70190 0.00026 -0.00032 -0.00033 -0.00062 2.70128 R75 2.92104 0.00015 -0.00054 -0.00097 -0.00151 2.91952 R76 2.93211 -0.00110 0.00014 -0.00353 -0.00341 2.92870 R77 2.07054 -0.00003 0.00020 0.00000 0.00019 2.07073 R78 2.74976 -0.00011 0.00026 0.00189 0.00216 2.75193 R79 2.59266 0.00021 -0.00080 -0.00331 -0.00412 2.58855 R80 2.91212 0.00042 0.00008 0.00144 0.00150 2.91362 R81 2.06985 0.00046 -0.00015 0.00004 -0.00011 2.06975 R82 2.71031 -0.00055 0.00091 0.00231 0.00322 2.71353 R83 2.90661 -0.00008 -0.00076 -0.00052 -0.00128 2.90533 R84 2.07011 0.00000 -0.00002 -0.00054 -0.00056 2.06955 R85 2.67121 -0.00039 0.00109 0.00230 0.00338 2.67460 R86 2.07025 0.00001 0.00011 -0.00003 0.00009 2.07034 R87 1.85051 -0.00014 0.00041 0.00139 0.00179 1.85231 R88 1.82778 0.00022 -0.00043 -0.00112 -0.00155 1.82623 R89 1.84617 0.00031 -0.00013 0.00012 0.00000 1.84616 R90 2.52883 -0.00051 0.00022 -0.00033 -0.00011 2.52872 R91 2.28843 -0.00004 0.00018 0.00002 0.00020 2.28863 R92 1.85932 -0.00006 0.00018 0.00041 0.00059 1.85991 A1 2.15769 -0.00010 -0.00026 0.00083 0.00057 2.15826 A2 2.10639 -0.00059 -0.00059 0.00033 -0.00027 2.10612 A3 2.01754 0.00069 0.00076 -0.00121 -0.00045 2.01709 A4 1.92744 -0.00012 0.00018 -0.00180 -0.00163 1.92581 A5 1.90239 -0.00016 0.00097 0.00129 0.00226 1.90465 A6 1.92491 -0.00027 0.00029 -0.00061 -0.00032 1.92459 A7 1.87534 0.00017 0.00009 0.00180 0.00189 1.87723 A8 1.96351 0.00010 -0.00085 -0.00134 -0.00218 1.96132 A9 1.86776 0.00028 -0.00064 0.00091 0.00026 1.86802 A10 1.89176 0.00007 -0.00068 -0.00040 -0.00108 1.89068 A11 1.89362 -0.00003 0.00097 0.00025 0.00122 1.89484 A12 1.96266 -0.00016 0.00025 -0.00030 -0.00005 1.96261 A13 1.89962 -0.00008 0.00100 0.00099 0.00198 1.90160 A14 1.94988 0.00012 -0.00026 0.00032 0.00005 1.94994 A15 1.86466 0.00008 -0.00119 -0.00080 -0.00199 1.86267 A16 1.92433 0.00004 -0.00016 -0.00107 -0.00122 1.92311 A17 1.87204 0.00013 0.00016 0.00109 0.00125 1.87329 A18 1.86024 -0.00013 0.00041 0.00063 0.00104 1.86128 A19 1.91193 -0.00011 -0.00048 -0.00078 -0.00126 1.91068 A20 1.96661 0.00002 0.00050 0.00043 0.00093 1.96754 A21 1.92587 0.00005 -0.00043 -0.00023 -0.00066 1.92521 A22 2.13132 0.00016 0.00043 -0.00037 0.00006 2.13139 A23 2.05439 -0.00016 -0.00048 -0.00074 -0.00122 2.05317 A24 2.09686 0.00000 0.00001 0.00115 0.00117 2.09802 A25 2.01601 -0.00010 -0.00043 0.00037 -0.00006 2.01595 A26 2.06148 -0.00001 -0.00113 -0.00067 -0.00180 2.05968 A27 1.88398 -0.00001 0.00012 0.00067 0.00079 1.88478 A28 1.88695 0.00001 0.00010 0.00022 0.00032 1.88726 A29 2.09151 0.00040 0.00175 -0.00394 -0.00222 2.08928 A30 2.10022 -0.00024 -0.00091 0.00147 0.00052 2.10075 A31 2.09107 -0.00014 -0.00089 0.00292 0.00200 2.09307 A32 2.15887 -0.00045 0.00299 -0.00414 -0.00115 2.15772 A33 1.94277 0.00022 -0.00076 -0.00007 -0.00083 1.94193 A34 1.93558 -0.00065 0.00248 -0.00054 0.00194 1.93751 A35 1.83067 0.00006 -0.00072 0.00107 0.00035 1.83102 A36 1.92303 0.00023 -0.00015 -0.00078 -0.00093 1.92210 A37 1.90488 -0.00007 -0.00009 -0.00022 -0.00032 1.90457 A38 1.92485 0.00021 -0.00082 0.00065 -0.00017 1.92468 A39 1.89560 -0.00021 -0.00155 -0.00262 -0.00417 1.89143 A40 1.94196 0.00012 0.00048 0.00037 0.00085 1.94281 A41 1.94571 0.00033 0.00109 0.00112 0.00221 1.94792 A42 1.90899 0.00007 0.00007 0.00102 0.00109 1.91007 A43 1.85521 -0.00001 0.00006 0.00022 0.00029 1.85549 A44 1.91401 -0.00031 -0.00020 -0.00013 -0.00033 1.91368 A45 1.92459 -0.00003 -0.00007 0.00038 0.00032 1.92490 A46 1.95636 0.00063 -0.00071 0.00010 -0.00062 1.95575 A47 1.88285 -0.00072 -0.00296 -0.00206 -0.00502 1.87783 A48 1.82885 -0.00033 0.00161 -0.00085 0.00075 1.82960 A49 1.91476 0.00016 0.00254 0.00055 0.00308 1.91784 A50 1.95639 0.00031 -0.00013 0.00198 0.00183 1.95822 A51 1.92930 -0.00053 0.00031 -0.00171 -0.00140 1.92790 A52 1.85162 0.00038 -0.00086 0.00028 -0.00058 1.85104 A53 1.95819 -0.00028 -0.00032 0.00138 0.00105 1.95924 A54 1.88993 -0.00009 0.00014 -0.00070 -0.00056 1.88937 A55 1.89479 0.00084 -0.00128 0.00072 -0.00056 1.89423 A56 1.93898 -0.00035 0.00208 -0.00008 0.00200 1.94098 A57 1.91669 0.00009 0.00133 0.00056 0.00188 1.91858 A58 1.88036 0.00010 -0.00110 -0.00210 -0.00320 1.87716 A59 1.96726 -0.00013 0.00015 0.00086 0.00101 1.96827 A60 1.89910 -0.00010 0.00076 0.00151 0.00228 1.90138 A61 1.94762 0.00005 -0.00109 -0.00045 -0.00155 1.94607 A62 1.84934 -0.00001 -0.00008 -0.00045 -0.00053 1.84881 A63 1.90072 0.00012 0.00111 0.00044 0.00155 1.90227 A64 1.88662 0.00002 -0.00081 0.00055 -0.00026 1.88637 A65 1.91947 0.00010 -0.00062 0.00061 -0.00001 1.91946 A66 1.91991 -0.00005 -0.00072 -0.00254 -0.00326 1.91665 A67 1.91453 -0.00017 0.00063 -0.00036 0.00027 1.91480 A68 1.92228 -0.00002 0.00039 0.00130 0.00169 1.92397 A69 1.97586 -0.00027 -0.00082 -0.00074 -0.00156 1.97430 A70 2.02752 0.00150 0.00101 0.00349 0.00450 2.03203 A71 1.90517 -0.00031 -0.00198 -0.00059 -0.00257 1.90260 A72 1.87394 0.00010 -0.00176 -0.00129 -0.00306 1.87089 A73 1.96772 -0.00017 -0.00029 -0.00003 -0.00032 1.96740 A74 2.14170 0.00030 0.00010 -0.00069 -0.00059 2.14111 A75 2.17213 -0.00013 0.00042 0.00041 0.00083 2.17296 A76 2.01363 -0.00023 0.00033 -0.00022 0.00012 2.01375 A77 1.92629 0.00005 -0.00013 0.00018 0.00005 1.92633 A78 1.92605 -0.00002 -0.00009 -0.00022 -0.00032 1.92573 A79 1.83855 -0.00001 -0.00016 -0.00013 -0.00029 1.83826 A80 1.90481 0.00001 0.00003 -0.00005 -0.00002 1.90479 A81 1.93403 -0.00001 0.00017 0.00018 0.00035 1.93438 A82 1.93366 -0.00002 0.00017 0.00005 0.00022 1.93388 A83 1.89418 0.00060 -0.00015 0.00143 0.00129 1.89547 A84 1.92116 -0.00006 0.00075 0.00068 0.00142 1.92259 A85 1.91274 -0.00181 0.00235 -0.00004 0.00232 1.91505 A86 1.91224 -0.00016 -0.00066 -0.00015 -0.00082 1.91142 A87 1.87963 0.00086 -0.00244 -0.00054 -0.00298 1.87664 A88 1.94282 0.00060 0.00009 -0.00133 -0.00126 1.94157 A89 1.93765 -0.00034 0.00115 -0.00015 0.00100 1.93865 A90 1.96056 -0.00003 0.00035 -0.00033 0.00001 1.96058 A91 1.89375 0.00105 -0.00027 0.00372 0.00345 1.89720 A92 1.82133 -0.00002 -0.00027 -0.00070 -0.00097 1.82036 A93 1.93079 -0.00003 -0.00024 -0.00048 -0.00073 1.93006 A94 1.91954 -0.00070 -0.00072 -0.00233 -0.00305 1.91649 A95 1.90198 -0.00067 0.00006 -0.00110 -0.00105 1.90092 A96 1.87856 0.00004 0.00024 0.00008 0.00032 1.87887 A97 1.96407 0.00030 -0.00025 0.00082 0.00058 1.96465 A98 1.89811 0.00034 0.00051 0.00109 0.00161 1.89971 A99 1.87938 0.00026 -0.00051 0.00045 -0.00006 1.87932 A100 1.94069 -0.00029 -0.00001 -0.00133 -0.00134 1.93935 A101 1.91567 -0.00022 -0.00045 -0.00087 -0.00133 1.91434 A102 1.91086 0.00022 0.00057 0.00176 0.00234 1.91320 A103 1.91317 0.00008 0.00136 0.00336 0.00472 1.91789 A104 1.90273 0.00010 -0.00031 0.00085 0.00054 1.90326 A105 1.96302 -0.00009 0.00029 -0.00132 -0.00104 1.96198 A106 1.85713 -0.00007 -0.00147 -0.00376 -0.00524 1.85189 A107 1.88869 -0.00210 -0.00221 -0.00376 -0.00596 1.88272 A108 1.92619 0.00166 0.00037 0.00420 0.00455 1.93074 A109 1.92967 -0.00016 0.00318 0.00114 0.00430 1.93397 A110 1.91661 0.00026 -0.00083 -0.00117 -0.00200 1.91461 A111 1.89323 0.00053 -0.00079 -0.00119 -0.00197 1.89126 A112 1.90906 -0.00023 0.00024 0.00063 0.00085 1.90991 A113 1.95737 -0.00027 -0.00099 -0.00084 -0.00184 1.95553 A114 2.04976 0.00000 -0.00203 -0.00131 -0.00334 2.04642 A115 1.86653 -0.00051 -0.00017 -0.00212 -0.00230 1.86423 A116 1.87870 -0.00050 0.00077 -0.00081 -0.00004 1.87866 A117 1.98292 0.00019 0.00050 -0.00032 0.00009 1.98301 A118 2.11595 -0.00026 0.00227 0.00077 0.00294 2.11889 A119 2.18432 0.00007 -0.00266 -0.00046 -0.00322 2.18109 A120 2.02307 -0.00088 -0.00237 -0.00239 -0.00476 2.01831 A121 1.92392 0.00042 -0.00073 0.00060 -0.00012 1.92380 A122 1.90339 -0.00011 0.00096 -0.00073 0.00022 1.90361 A123 1.83461 0.00017 0.00037 0.00104 0.00141 1.83602 A124 1.92302 -0.00020 -0.00151 -0.00224 -0.00376 1.91927 A125 1.93710 0.00011 0.00074 0.00195 0.00269 1.93979 A126 1.93982 -0.00036 0.00028 -0.00049 -0.00022 1.93960 A127 1.88787 0.00008 -0.00036 -0.00236 -0.00272 1.88515 A128 1.97920 -0.00003 0.00069 0.00292 0.00359 1.98279 A129 1.96634 -0.00021 -0.00058 -0.00296 -0.00353 1.96281 A130 1.83753 -0.00009 0.00066 0.00159 0.00226 1.83979 A131 1.86759 0.00007 0.00014 0.00144 0.00157 1.86916 A132 1.91707 0.00019 -0.00048 -0.00043 -0.00090 1.91617 A133 1.93578 -0.00019 -0.00155 -0.00547 -0.00704 1.92874 A134 1.90249 0.00011 -0.00011 -0.00109 -0.00127 1.90121 A135 1.95261 -0.00018 0.00071 -0.00031 0.00044 1.95305 A136 1.89267 0.00004 -0.00086 -0.00225 -0.00312 1.88954 A137 1.89127 0.00035 0.00037 0.00608 0.00644 1.89771 A138 1.88752 -0.00012 0.00148 0.00318 0.00469 1.89220 A139 1.95510 -0.00011 0.00013 0.00128 0.00136 1.95646 A140 1.88551 0.00026 -0.00148 -0.00228 -0.00378 1.88173 A141 1.89054 -0.00056 -0.00250 -0.01280 -0.01528 1.87526 A142 1.90561 -0.00005 0.00118 0.00379 0.00498 1.91059 A143 1.89975 0.00060 0.00241 0.01188 0.01432 1.91406 A144 1.92750 -0.00017 0.00024 -0.00219 -0.00214 1.92536 A145 1.93329 0.00023 0.00044 0.00452 0.00487 1.93817 A146 1.86108 -0.00007 -0.00014 -0.00260 -0.00273 1.85836 A147 1.96610 -0.00021 -0.00010 -0.00105 -0.00111 1.96499 A148 1.88321 -0.00015 0.00022 -0.00093 -0.00069 1.88252 A149 1.96270 0.00016 -0.00106 0.00080 -0.00023 1.96247 A150 1.85066 0.00002 0.00071 -0.00126 -0.00057 1.85009 A151 1.88775 0.00035 0.00068 0.00210 0.00279 1.89054 A152 1.94106 -0.00016 -0.00154 0.00111 -0.00042 1.94063 A153 1.90400 -0.00012 0.00004 -0.00207 -0.00204 1.90196 A154 1.91452 -0.00026 0.00093 0.00051 0.00140 1.91592 A155 1.90311 0.00017 -0.00106 -0.00225 -0.00329 1.89983 A156 1.91287 0.00004 0.00093 0.00052 0.00147 1.91434 A157 1.98437 0.00008 -0.00107 -0.00107 -0.00216 1.98220 A158 1.82879 0.00027 0.00037 0.00105 0.00141 1.83021 A159 1.90013 -0.00019 0.00099 0.00326 0.00425 1.90437 A160 1.89160 0.00012 -0.00032 -0.00058 -0.00091 1.89069 A161 1.97910 0.00011 0.00003 -0.00018 -0.00036 1.97874 A162 2.15825 0.00010 -0.00026 -0.00073 -0.00120 2.15705 A163 2.14546 -0.00019 0.00035 0.00174 0.00188 2.14734 A164 1.86088 -0.00034 0.00133 0.00036 0.00169 1.86257 D1 -0.00507 0.00009 -0.00009 0.00197 0.00188 -0.00319 D2 -3.10891 0.00007 0.00108 0.00038 0.00146 -3.10746 D3 3.07360 0.00004 -0.00189 0.00088 -0.00101 3.07259 D4 -0.03025 0.00002 -0.00073 -0.00071 -0.00144 -0.03168 D5 -0.29927 -0.00018 -0.00109 0.00152 0.00044 -0.29883 D6 2.90233 -0.00009 0.00068 0.00251 0.00319 2.90552 D7 2.65885 -0.00052 0.01644 0.00652 0.02296 2.68181 D8 -0.51268 0.00025 0.01471 0.02402 0.03873 -0.47395 D9 -0.54084 -0.00059 0.01474 0.00558 0.02033 -0.52051 D10 2.57082 0.00018 0.01301 0.02308 0.03609 2.60691 D11 0.94983 0.00001 0.00046 0.00227 0.00273 0.95256 D12 -1.11033 0.00008 -0.00089 0.00118 0.00029 -1.11004 D13 3.11423 0.00010 -0.00019 0.00218 0.00199 3.11621 D14 -1.10654 -0.00003 -0.00033 0.00035 0.00002 -1.10652 D15 3.11649 0.00004 -0.00168 -0.00074 -0.00242 3.11408 D16 1.05786 0.00006 -0.00098 0.00026 -0.00072 1.05714 D17 3.13096 -0.00013 -0.00029 -0.00116 -0.00145 3.12951 D18 1.07081 -0.00005 -0.00164 -0.00225 -0.00389 1.06692 D19 -0.98782 -0.00004 -0.00095 -0.00125 -0.00220 -0.99001 D20 0.85481 0.00012 0.00159 -0.00257 -0.00098 0.85382 D21 -1.23414 0.00025 0.00079 -0.00218 -0.00139 -1.23554 D22 2.93642 -0.00013 0.00210 -0.00208 0.00001 2.93643 D23 -2.80761 0.00005 -0.00080 -0.00178 -0.00258 -2.81019 D24 -0.64721 -0.00023 -0.00096 -0.00554 -0.00651 -0.65372 D25 1.40856 0.00022 -0.00175 -0.00352 -0.00527 1.40329 D26 0.80121 0.00005 -0.00165 0.00180 0.00016 0.80137 D27 2.88191 0.00002 -0.00222 0.00091 -0.00130 2.88061 D28 -1.33849 0.00007 -0.00243 0.00151 -0.00091 -1.33940 D29 2.85754 0.00000 -0.00031 0.00242 0.00211 2.85965 D30 -1.34495 -0.00003 -0.00088 0.00154 0.00065 -1.34429 D31 0.71784 0.00003 -0.00109 0.00213 0.00104 0.71889 D32 -1.37081 0.00012 -0.00130 0.00225 0.00095 -1.36986 D33 0.70989 0.00010 -0.00187 0.00136 -0.00051 0.70938 D34 2.77268 0.00015 -0.00208 0.00196 -0.00012 2.77256 D35 -0.87614 -0.00008 -0.00172 -0.01079 -0.01251 -0.88865 D36 1.25568 -0.00003 -0.00262 -0.01130 -0.01391 1.24176 D37 -2.95180 0.00000 -0.00230 -0.01041 -0.01271 -2.96451 D38 -0.27149 0.00006 0.00102 -0.00394 -0.00292 -0.27440 D39 2.83146 0.00008 -0.00018 -0.00235 -0.00254 2.82893 D40 -2.32775 -0.00006 0.00121 -0.00416 -0.00295 -2.33070 D41 0.77520 -0.00004 0.00001 -0.00258 -0.00257 0.77263 D42 1.80446 -0.00006 0.00176 -0.00359 -0.00183 1.80262 D43 -1.37578 -0.00004 0.00056 -0.00201 -0.00145 -1.37723 D44 2.87107 -0.00004 -0.00069 -0.01162 -0.01231 2.85876 D45 0.75815 -0.00002 -0.00107 -0.01097 -0.01205 0.74611 D46 -1.38505 0.00007 -0.00050 -0.01010 -0.01059 -1.39564 D47 2.09763 -0.00028 -0.00009 -0.02166 -0.02175 2.07589 D48 -2.10006 -0.00025 -0.00079 -0.02414 -0.02492 -2.12498 D49 -0.00083 -0.00020 -0.00117 -0.02186 -0.02303 -0.02386 D50 -0.37747 0.00021 -0.00141 -0.01879 -0.02020 -0.39767 D51 2.79390 -0.00056 0.00031 -0.03617 -0.03587 2.75803 D52 -0.54958 -0.00007 -0.00170 0.01396 0.01226 -0.53732 D53 1.59806 -0.00009 -0.00067 0.01252 0.01186 1.60992 D54 -2.60733 -0.00014 -0.00079 0.01364 0.01286 -2.59448 D55 -3.10392 -0.00003 -0.00050 -0.00307 -0.00358 -3.10750 D56 1.11459 -0.00010 0.00023 -0.00252 -0.00229 1.11231 D57 -1.00242 0.00006 -0.00020 -0.00228 -0.00248 -1.00489 D58 1.07709 -0.00006 0.00012 -0.00286 -0.00274 1.07435 D59 -0.98758 -0.00013 0.00085 -0.00230 -0.00145 -0.98903 D60 -3.10459 0.00003 0.00042 -0.00206 -0.00164 -3.10623 D61 -1.06559 0.00002 -0.00075 -0.00376 -0.00451 -1.07010 D62 -3.13026 -0.00005 -0.00001 -0.00320 -0.00322 -3.13348 D63 1.03591 0.00011 -0.00044 -0.00297 -0.00341 1.03250 D64 1.05001 -0.00026 0.00201 0.00144 0.00346 1.05347 D65 -1.04425 -0.00012 0.00359 0.00381 0.00740 -1.03684 D66 -3.07236 0.00003 0.00359 0.00304 0.00663 -3.06574 D67 2.68353 0.00015 0.00263 0.00199 0.00462 2.68815 D68 -0.51705 0.00013 0.00674 -0.00342 0.00332 -0.51373 D69 -1.53692 0.00007 0.00139 -0.00043 0.00097 -1.53595 D70 1.54569 0.00005 0.00550 -0.00584 -0.00034 1.54536 D71 0.52492 -0.00002 0.00141 0.00083 0.00224 0.52716 D72 -2.67566 -0.00004 0.00552 -0.00458 0.00094 -2.67472 D73 2.97271 -0.00002 0.00193 0.00020 0.00213 2.97483 D74 0.92753 0.00015 0.00209 0.00175 0.00384 0.93137 D75 -1.19277 0.00050 0.00029 0.00085 0.00114 -1.19162 D76 0.94241 0.00003 0.00041 0.00095 0.00137 0.94377 D77 -1.10277 0.00020 0.00057 0.00251 0.00308 -1.09969 D78 3.06012 0.00054 -0.00124 0.00161 0.00038 3.06050 D79 -1.21969 -0.00028 0.00317 -0.00017 0.00299 -1.21670 D80 3.01832 -0.00011 0.00333 0.00139 0.00471 3.02303 D81 0.89802 0.00024 0.00152 0.00049 0.00201 0.90003 D82 -1.02496 0.00012 -0.00207 -0.00033 -0.00240 -1.02736 D83 -3.11226 0.00002 -0.00261 -0.00031 -0.00292 -3.11517 D84 1.09543 -0.00014 -0.00655 -0.00149 -0.00805 1.08738 D85 -2.79200 0.00131 -0.00940 -0.00121 -0.01060 -2.80260 D86 -0.69502 0.00094 -0.00978 -0.00167 -0.01146 -0.70647 D87 1.32911 0.00082 -0.00630 -0.00119 -0.00749 1.32162 D88 -0.89428 0.00006 0.00126 -0.00289 -0.00163 -0.89591 D89 1.17160 0.00005 0.00227 -0.00198 0.00029 1.17189 D90 -3.07755 0.00003 0.00157 -0.00336 -0.00179 -3.07934 D91 1.12713 0.00017 0.00048 -0.00389 -0.00341 1.12372 D92 -3.09018 0.00016 0.00150 -0.00298 -0.00149 -3.09167 D93 -1.05614 0.00014 0.00079 -0.00436 -0.00357 -1.05972 D94 -3.04911 0.00019 0.00232 -0.00398 -0.00166 -3.05077 D95 -0.98323 0.00018 0.00334 -0.00307 0.00026 -0.98297 D96 1.05080 0.00015 0.00263 -0.00445 -0.00182 1.04898 D97 0.57440 0.00022 -0.00398 -0.01070 -0.01468 0.55972 D98 2.71180 -0.00005 -0.00470 -0.01145 -0.01615 2.69565 D99 -1.49504 0.00016 -0.00408 -0.01191 -0.01599 -1.51103 D100 -1.15304 0.00020 -0.00298 0.00389 0.00091 -1.15213 D101 0.92030 0.00033 -0.00253 0.00330 0.00077 0.92107 D102 3.03267 0.00008 -0.00196 0.00205 0.00009 3.03275 D103 3.07589 0.00009 -0.00286 0.00522 0.00236 3.07824 D104 -1.13396 0.00022 -0.00241 0.00462 0.00221 -1.13174 D105 0.97841 -0.00003 -0.00184 0.00337 0.00153 0.97994 D106 1.04147 0.00013 -0.00259 0.00510 0.00251 1.04398 D107 3.11482 0.00026 -0.00214 0.00450 0.00236 3.11718 D108 -1.05600 0.00001 -0.00158 0.00326 0.00168 -1.05432 D109 1.34498 0.00018 -0.00919 -0.01056 -0.01975 1.32523 D110 -0.82135 0.00012 -0.01021 -0.01161 -0.02182 -0.84317 D111 -2.88579 0.00022 -0.01049 -0.01292 -0.02341 -2.90919 D112 2.31550 -0.00039 0.00092 0.00434 0.00526 2.32076 D113 -1.87010 -0.00038 -0.00126 0.00309 0.00181 -1.86829 D114 0.24437 0.00033 0.00136 0.00741 0.00880 0.25317 D115 3.09956 0.00004 0.00215 -0.00197 0.00018 3.09974 D116 0.01815 0.00004 -0.00203 0.00360 0.00157 0.01972 D117 -1.06938 -0.00001 0.00098 0.00255 0.00352 -1.06585 D118 1.03745 0.00002 0.00087 0.00246 0.00333 1.04078 D119 3.12534 -0.00002 0.00094 0.00232 0.00325 3.12860 D120 -2.59496 0.00082 -0.00631 0.01398 0.00767 -2.58729 D121 1.58467 -0.00008 -0.00490 0.01186 0.00695 1.59162 D122 -0.50083 -0.00027 -0.00423 0.01251 0.00828 -0.49255 D123 1.59559 0.00068 -0.00586 0.01289 0.00703 1.60262 D124 -0.50797 -0.00022 -0.00445 0.01077 0.00631 -0.50166 D125 -2.59346 -0.00041 -0.00378 0.01141 0.00764 -2.58582 D126 -0.54668 0.00117 -0.00800 0.01413 0.00613 -0.54055 D127 -2.65024 0.00028 -0.00659 0.01201 0.00541 -2.64483 D128 1.54745 0.00009 -0.00592 0.01265 0.00674 1.55419 D129 1.23452 0.00069 0.00092 -0.00015 0.00076 1.23528 D130 -0.84713 0.00009 0.00105 -0.00223 -0.00118 -0.84831 D131 -2.92419 -0.00124 0.00445 -0.00063 0.00382 -2.92037 D132 2.10405 -0.00069 -0.00668 -0.03056 -0.03726 2.06679 D133 -1.03553 0.00018 0.00728 -0.02663 -0.01931 -1.05485 D134 -2.12176 -0.00048 -0.00695 -0.02918 -0.03616 -2.15792 D135 1.02185 0.00039 0.00702 -0.02525 -0.01822 1.00363 D136 -0.02531 0.00022 -0.00927 -0.03051 -0.03980 -0.06512 D137 3.11829 0.00109 0.00469 -0.02657 -0.02186 3.09644 D138 1.59054 -0.00002 -0.00371 0.00704 0.00333 1.59387 D139 -0.46505 -0.00008 -0.00448 0.00629 0.00181 -0.46324 D140 -2.60934 0.00005 -0.00447 0.00738 0.00291 -2.60643 D141 -0.44140 0.00024 -0.00434 0.00822 0.00388 -0.43752 D142 -2.49699 0.00018 -0.00510 0.00747 0.00236 -2.49462 D143 1.64191 0.00031 -0.00510 0.00856 0.00346 1.64537 D144 -2.56731 0.00042 -0.00346 0.00880 0.00534 -2.56197 D145 1.66028 0.00035 -0.00423 0.00805 0.00382 1.66411 D146 -0.48400 0.00049 -0.00422 0.00914 0.00492 -0.47908 D147 -0.70272 -0.00046 0.00422 -0.00901 -0.00480 -0.70752 D148 -2.80334 -0.00003 0.00281 -0.00822 -0.00540 -2.80874 D149 1.40844 0.00036 0.00360 -0.00612 -0.00253 1.40591 D150 -2.36066 -0.00025 -0.00360 -0.00197 -0.00557 -2.36624 D151 -0.23114 -0.00001 -0.00250 -0.00003 -0.00253 -0.23367 D152 1.77170 -0.00046 -0.00339 -0.00251 -0.00589 1.76581 D153 1.08790 0.00005 0.00118 0.00262 0.00379 1.09169 D154 -3.10736 0.00017 0.00088 0.00421 0.00508 -3.10228 D155 -1.07633 0.00026 0.00020 0.00260 0.00281 -1.07353 D156 3.13111 -0.00008 0.00177 0.00271 0.00449 3.13559 D157 -1.06415 0.00004 0.00147 0.00430 0.00577 -1.05838 D158 0.96687 0.00013 0.00080 0.00270 0.00350 0.97037 D159 -1.04733 -0.00008 0.00176 0.00200 0.00376 -1.04357 D160 1.04060 0.00004 0.00146 0.00359 0.00504 1.04564 D161 3.07162 0.00013 0.00079 0.00198 0.00277 3.07439 D162 1.11068 0.00044 -0.00339 -0.00342 -0.00681 1.10387 D163 -3.07610 -0.00003 -0.00382 -0.00398 -0.00780 -3.08390 D164 -0.99835 0.00038 -0.00352 -0.00314 -0.00666 -1.00501 D165 -2.67155 0.00093 0.00641 -0.00862 -0.00221 -2.67376 D166 -0.59085 -0.00046 0.00338 -0.01139 -0.00800 -0.59885 D167 1.48494 0.00020 0.00207 -0.01317 -0.01110 1.47384 D168 1.51874 0.00074 0.00617 -0.01077 -0.00459 1.51415 D169 -2.68374 -0.00066 0.00315 -0.01353 -0.01039 -2.69413 D170 -0.60795 0.00001 0.00183 -0.01531 -0.01349 -0.62144 D171 -0.53668 0.00082 0.00802 -0.00585 0.00218 -0.53450 D172 1.54403 -0.00057 0.00500 -0.00861 -0.00362 1.54041 D173 -2.66337 0.00009 0.00368 -0.01039 -0.00671 -2.67008 D174 1.53100 -0.00028 -0.02499 -0.06871 -0.09370 1.43730 D175 -0.60529 0.00001 -0.02558 -0.06910 -0.09468 -0.69997 D176 -2.68749 -0.00001 -0.02442 -0.06698 -0.09141 -2.77891 D177 2.71080 0.00028 -0.00220 0.00256 0.00038 2.71119 D178 -1.46900 0.00008 -0.00155 0.00522 0.00365 -1.46534 D179 0.64294 -0.00006 -0.00134 0.00521 0.00387 0.64681 D180 -3.05235 0.00134 0.00123 0.00587 0.00703 -3.04532 D181 0.08714 0.00043 -0.01348 0.00176 -0.01165 0.07549 D182 -0.93613 0.00005 0.00944 0.03014 0.03958 -0.89655 D183 1.17719 -0.00001 0.00773 0.02728 0.03501 1.21220 D184 -3.02471 -0.00040 0.00873 0.02691 0.03564 -2.98908 D185 -2.61804 -0.00004 -0.00407 0.01598 0.01190 -2.60614 D186 1.54528 0.00010 -0.00317 0.01301 0.00983 1.55511 D187 -0.54961 0.00011 -0.00423 0.01344 0.00921 -0.54040 D188 1.63399 0.00003 -0.00505 0.01384 0.00878 1.64278 D189 -0.48587 0.00017 -0.00415 0.01086 0.00671 -0.47916 D190 -2.58076 0.00018 -0.00521 0.01129 0.00609 -2.57467 D191 -0.55730 -0.00003 -0.00448 0.01448 0.01000 -0.54730 D192 -2.67717 0.00011 -0.00358 0.01150 0.00793 -2.66924 D193 1.51113 0.00012 -0.00464 0.01193 0.00730 1.51843 D194 -0.61808 -0.00001 0.00502 -0.00612 -0.00110 -0.61918 D195 -2.67864 -0.00004 0.00467 -0.00585 -0.00118 -2.67983 D196 1.59931 -0.00016 0.00438 -0.00815 -0.00377 1.59554 D197 2.44373 -0.00024 -0.00703 -0.00827 -0.01529 2.42843 D198 -0.72635 0.00023 0.00050 0.02380 0.02429 -0.70206 D199 -1.76684 -0.00022 -0.00772 -0.01194 -0.01966 -1.78650 D200 1.34626 0.00025 -0.00019 0.02013 0.01993 1.36619 D201 0.21915 -0.00019 -0.00711 -0.00953 -0.01662 0.20253 D202 -2.95093 0.00028 0.00042 0.02255 0.02296 -2.92796 D203 1.52650 -0.00004 -0.01065 -0.01080 -0.02145 1.50505 D204 -0.57298 -0.00009 -0.01122 -0.01479 -0.02597 -0.59895 D205 -2.66116 0.00028 -0.00922 -0.00368 -0.01293 -2.67409 D206 -0.55613 -0.00003 -0.00856 -0.00401 -0.01258 -0.56870 D207 -2.65561 -0.00009 -0.00914 -0.00800 -0.01709 -2.67271 D208 1.53939 0.00028 -0.00714 0.00311 -0.00405 1.53534 D209 -2.64275 0.00015 -0.01077 -0.00707 -0.01784 -2.66060 D210 1.54095 0.00010 -0.01135 -0.01105 -0.02236 1.51858 D211 -0.54723 0.00047 -0.00935 0.00006 -0.00932 -0.55656 D212 1.18163 0.00013 0.00124 0.00224 0.00344 1.18507 D213 -0.92760 0.00028 0.00371 0.01087 0.01456 -0.91304 D214 -2.97499 -0.00009 0.00293 0.00315 0.00606 -2.96892 D215 0.61714 0.00021 -0.01525 -0.04997 -0.06523 0.55191 D216 2.75664 0.00010 -0.01649 -0.05287 -0.06937 2.68727 D217 -1.47827 0.00026 -0.01650 -0.05051 -0.06699 -1.54526 D218 -0.49139 -0.00009 0.00870 0.00724 0.01597 -0.47542 D219 1.55331 -0.00018 0.00912 0.00702 0.01614 1.56945 D220 -2.70679 -0.00031 0.00984 0.00335 0.01321 -2.69358 D221 1.59635 0.00015 0.00772 0.00771 0.01541 1.61177 D222 -2.64214 0.00005 0.00814 0.00749 0.01559 -2.62655 D223 -0.61905 -0.00008 0.00886 0.00382 0.01265 -0.60640 D224 -2.58153 0.00028 0.01014 0.01454 0.02471 -2.55681 D225 -0.53683 0.00018 0.01056 0.01431 0.02489 -0.51194 D226 1.48626 0.00005 0.01128 0.01064 0.02195 1.50821 D227 2.03992 0.00056 0.04787 0.19925 0.24723 2.28715 D228 -2.11348 0.00046 0.04797 0.20019 0.24807 -1.86541 D229 -0.02170 0.00067 0.05104 0.21095 0.26197 0.24027 D230 -1.05215 -0.00023 -0.00322 -0.01545 -0.01869 -1.07084 D231 1.03537 -0.00007 -0.00274 -0.01180 -0.01457 1.02080 D232 3.12431 0.00000 -0.00290 -0.01392 -0.01684 3.10747 D233 -3.08322 -0.00019 -0.00343 -0.01426 -0.01768 -3.10090 D234 -0.99569 -0.00003 -0.00295 -0.01061 -0.01356 -1.00925 D235 1.09324 0.00004 -0.00311 -0.01273 -0.01583 1.07741 D236 1.16512 -0.00022 -0.00383 -0.01259 -0.01642 1.14870 D237 -3.03054 -0.00005 -0.00335 -0.00894 -0.01231 -3.04284 D238 -0.94160 0.00002 -0.00351 -0.01106 -0.01458 -0.95618 D239 1.04170 0.00034 0.00240 0.01354 0.01591 1.05761 D240 -1.15795 0.00008 0.00275 0.00762 0.01039 -1.14756 D241 3.07102 0.00016 0.00261 0.00909 0.01170 3.08272 D242 -0.01475 0.00003 0.00383 0.01409 0.01795 0.00320 D243 -3.12810 -0.00045 -0.00362 -0.01767 -0.02132 3.13377 Item Value Threshold Converged? Maximum Force 0.002095 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.327144 0.001800 NO RMS Displacement 0.033325 0.001200 NO Predicted change in Energy=-3.308897D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 15:23:28 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 -7.414760 0.758843 0.704449 2 6 0 -5.547222 -0.129387 -0.503866 3 6 0 -6.411924 -0.068212 -1.764265 4 6 0 -7.836938 -0.518595 -1.395924 5 6 0 -8.281511 0.152911 -0.124022 6 1 0 -6.000534 -0.760737 -2.502293 7 1 0 -8.499294 -0.217106 -2.220598 8 1 0 -9.334724 0.190604 0.134100 9 1 0 -5.597001 -1.128322 -0.055850 10 8 0 -6.064740 0.820522 0.478410 11 8 0 -4.251058 0.253448 -0.793337 12 8 0 -6.406071 1.213662 -2.361478 13 1 0 -6.613910 1.866159 -1.673098 14 8 0 -7.800033 -1.947666 -1.284346 15 1 0 -8.596557 -2.234154 -0.810550 16 6 0 -7.905255 1.498239 1.925136 17 8 0 -7.096704 1.634280 2.991937 18 8 0 -9.015361 1.981192 1.943161 19 6 0 -5.988159 0.756999 3.269951 20 1 0 -6.181708 -0.256017 2.902725 21 1 0 -5.064816 1.143703 2.835908 22 1 0 -5.913914 0.734571 4.359177 23 6 0 -2.199996 -1.019192 -0.599054 24 6 0 -0.873282 0.822518 -1.271640 25 6 0 -1.780830 1.833833 -0.547131 26 6 0 -2.515613 1.156068 0.620574 27 6 0 -3.210859 -0.126753 0.129235 28 1 0 -1.429857 -1.332125 0.123081 29 1 0 -2.530714 2.154535 -1.286826 30 1 0 -1.765373 0.888271 1.371982 31 1 0 -3.641933 -0.671381 0.975010 32 1 0 -0.483109 1.258421 -2.200211 33 8 0 -1.581830 -0.325878 -1.681848 34 8 0 0.194907 0.508370 -0.402442 35 8 0 -1.055688 2.938256 -0.041631 36 1 0 -0.303469 3.119988 -0.631007 37 8 0 -3.423722 2.020534 1.270520 38 1 0 -4.206011 2.100215 0.696750 39 6 0 -2.849203 -2.298298 -1.113657 40 8 0 -2.213298 -2.810449 -2.172053 41 8 0 -3.801611 -2.817002 -0.565609 42 6 0 -2.747680 -4.051171 -2.672618 43 1 0 -2.692336 -4.826679 -1.904461 44 1 0 -3.789269 -3.921107 -2.975892 45 1 0 -2.124552 -4.308557 -3.528761 46 6 0 2.594612 0.693683 -0.444399 47 6 0 3.722219 -1.225041 0.380477 48 6 0 2.936967 -2.003613 -0.708917 49 6 0 1.464022 -1.568758 -0.667624 50 6 0 1.355525 -0.056649 -1.003221 51 1 0 3.367292 0.718731 -1.220459 52 1 0 2.998342 -3.072705 -0.463749 53 1 0 0.892388 -2.139206 -1.403397 54 1 0 1.334041 0.074428 -2.088579 55 1 0 3.741237 -1.778429 1.321929 56 8 0 3.100894 0.017219 0.713934 57 8 0 5.031103 -0.994192 -0.084627 58 8 0 3.422279 -1.751504 -2.011304 59 1 0 4.339559 -2.080324 -2.038958 60 8 0 0.901593 -1.884665 0.600179 61 1 0 1.145098 -1.173891 1.215488 62 6 0 2.220670 2.135834 -0.122352 63 8 0 2.361107 2.448358 1.162218 64 8 0 1.814637 2.892704 -0.983539 65 6 0 1.900690 3.769120 1.540102 66 1 0 2.335752 4.523365 0.881284 67 1 0 0.811090 3.799700 1.473586 68 1 0 2.235374 3.904985 2.567857 69 6 0 7.381100 -1.528948 0.022499 70 6 0 7.427759 0.842944 -0.425698 71 6 0 6.729143 1.232741 0.901662 72 6 0 6.337855 -0.003429 1.735920 73 6 0 6.103737 -1.226527 0.834296 74 1 0 8.005488 -2.209194 0.613817 75 1 0 5.828853 1.804050 0.651298 76 1 0 7.192135 -0.223205 2.384976 77 1 0 5.861582 -2.098857 1.451295 78 1 0 6.685277 0.651806 -1.208596 79 8 0 8.193982 -0.377496 -0.215663 80 8 0 8.282647 1.821315 -0.859639 81 1 0 8.620198 2.241519 -0.040934 82 8 0 7.645962 2.048494 1.647252 83 1 0 7.187414 2.843017 1.951218 84 8 0 5.245571 0.247641 2.600245 85 1 0 4.475036 0.501321 2.055866 86 6 0 7.076052 -2.239547 -1.314980 87 8 0 7.816162 -1.790705 -2.335472 88 8 0 6.242016 -3.109210 -1.436663 89 1 0 8.402936 -1.088843 -1.972455 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1305102 0.0231484 0.0211605 Leave Link 202 at Sat Mar 29 15:23:28 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7765.4996283739 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 Sat Mar 29 15:23:28 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.00D-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= 704 704 704 704 704 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 15:23:31 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 Sat Mar 29 15:23:31 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= 0.000401 0.000392 -0.001380 Rot= 1.000000 -0.000214 -0.000299 -0.000069 Ang= -0.04 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= -2856.87489549955 Leave Link 401 at Sat Mar 29 15:23:37 2014, MaxMem= 1048576000 cpu: 44.8 (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= 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= -2856.95983783351 DIIS: error= 3.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95983783351 IErMin= 1 ErrMin= 3.21D-03 ErrMax= 3.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-03 BMatP= 7.57D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.21D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.386 Goal= None Shift= 0.000 GapD= 1.386 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.98D-04 MaxDP=3.53D-02 OVMax= 2.48D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.98D-04 CP: 1.00D+00 E= -2856.97271370093 Delta-E= -0.012875867424 Rises=F Damp=F DIIS: error= 2.90D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97271370093 IErMin= 2 ErrMin= 2.90D-04 ErrMax= 2.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-04 BMatP= 7.57D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 Coeff-Com: -0.425D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.424D-01 0.104D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.49D-05 MaxDP=3.83D-03 DE=-1.29D-02 OVMax= 4.08D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.25D-05 CP: 1.00D+00 1.07D+00 E= -2856.97272222010 Delta-E= -0.000008519171 Rises=F Damp=F DIIS: error= 3.47D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97272222010 IErMin= 2 ErrMin= 2.90D-04 ErrMax= 3.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-04 BMatP= 1.72D-04 IDIUse=3 WtCom= 3.49D-01 WtEn= 6.51D-01 Coeff-Com: -0.454D-01 0.622D+00 0.423D+00 Coeff-En: 0.000D+00 0.488D+00 0.512D+00 Coeff: -0.159D-01 0.535D+00 0.481D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.67D-05 MaxDP=1.77D-03 DE=-8.52D-06 OVMax= 2.37D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.29D-05 CP: 1.00D+00 1.09D+00 4.60D-01 E= -2856.97292656947 Delta-E= -0.000204349366 Rises=F Damp=F DIIS: error= 1.57D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97292656947 IErMin= 4 ErrMin= 1.57D-04 ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-05 BMatP= 1.72D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 Coeff-Com: -0.205D-01 0.221D+00 0.303D+00 0.496D+00 Coeff-En: 0.000D+00 0.000D+00 0.117D+00 0.883D+00 Coeff: -0.205D-01 0.221D+00 0.303D+00 0.497D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.61D-06 MaxDP=6.98D-04 DE=-2.04D-04 OVMax= 1.13D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.97290789645 Delta-E= 0.000018673019 Rises=F Damp=F DIIS: error= 6.16D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97290789645 IErMin= 1 ErrMin= 6.16D-05 ErrMax= 6.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 1.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.61D-06 MaxDP=6.98D-04 DE= 1.87D-05 OVMax= 9.12D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 1.00D+00 E= -2856.97290441997 Delta-E= 0.000003476474 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97290789645 IErMin= 1 ErrMin= 6.16D-05 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-05 BMatP= 1.08D-05 IDIUse=3 WtCom= 4.70D-01 WtEn= 5.30D-01 Coeff-Com: 0.571D+00 0.429D+00 Coeff-En: 0.592D+00 0.408D+00 Coeff: 0.582D+00 0.418D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.24D-06 MaxDP=6.51D-04 DE= 3.48D-06 OVMax= 8.06D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.10D-06 CP: 1.00D+00 9.48D-01 E= -2856.97291579158 Delta-E= -0.000011371611 Rises=F Damp=F DIIS: error= 4.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97291579158 IErMin= 3 ErrMin= 4.23D-05 ErrMax= 4.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-06 BMatP= 1.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-01 0.261D+00 0.708D+00 Coeff: 0.303D-01 0.261D+00 0.708D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=2.18D-04 DE=-1.14D-05 OVMax= 2.45D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 9.69D-01 7.47D-01 E= -2856.97291728100 Delta-E= -0.000001489414 Rises=F Damp=F DIIS: error= 8.97D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97291728100 IErMin= 4 ErrMin= 8.97D-06 ErrMax= 8.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-07 BMatP= 2.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-02 0.142D+00 0.434D+00 0.429D+00 Coeff: -0.531D-02 0.142D+00 0.434D+00 0.429D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.84D-07 MaxDP=4.68D-05 DE=-1.49D-06 OVMax= 4.61D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 1.00D+00 9.71D-01 7.54D-01 4.61D-01 E= -2856.97291746990 Delta-E= -0.000000188897 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97291746990 IErMin= 5 ErrMin= 1.58D-06 ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-09 BMatP= 2.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-02 0.787D-01 0.244D+00 0.252D+00 0.430D+00 Coeff: -0.358D-02 0.787D-01 0.244D+00 0.252D+00 0.430D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.84D-08 MaxDP=8.99D-06 DE=-1.89D-07 OVMax= 1.73D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.33D-08 CP: 1.00D+00 9.71D-01 7.55D-01 4.59D-01 7.28D-01 E= -2856.97291747242 Delta-E= -0.000000002521 Rises=F Damp=F DIIS: error= 5.38D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97291747242 IErMin= 6 ErrMin= 5.38D-07 ErrMax= 5.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-10 BMatP= 3.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.188D-01 0.592D-01 0.643D-01 0.237D+00 0.621D+00 Coeff: -0.102D-02 0.188D-01 0.592D-01 0.643D-01 0.237D+00 0.621D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.56D-08 MaxDP=3.41D-06 DE=-2.52D-09 OVMax= 4.96D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.00D-08 CP: 1.00D+00 9.71D-01 7.55D-01 4.60D-01 7.86D-01 CP: 8.02D-01 E= -2856.97291747272 Delta-E= -0.000000000306 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97291747272 IErMin= 7 ErrMin= 2.19D-07 ErrMax= 2.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-11 BMatP= 3.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.780D-04-0.648D-03-0.140D-02 0.732D-03 0.842D-01 0.400D+00 Coeff-Com: 0.517D+00 Coeff: -0.780D-04-0.648D-03-0.140D-02 0.732D-03 0.842D-01 0.400D+00 Coeff: 0.517D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=9.19D-07 DE=-3.06D-10 OVMax= 1.62D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.07D-09 CP: 1.00D+00 9.71D-01 7.55D-01 4.61D-01 7.98D-01 CP: 8.56D-01 6.52D-01 E= -2856.97291747278 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 4.39D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.97291747278 IErMin= 8 ErrMin= 4.39D-08 ErrMax= 4.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-12 BMatP= 8.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D-04-0.188D-02-0.563D-02-0.503D-02 0.194D-01 0.131D+00 Coeff-Com: 0.239D+00 0.623D+00 Coeff: 0.437D-04-0.188D-02-0.563D-02-0.503D-02 0.194D-01 0.131D+00 Coeff: 0.239D+00 0.623D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.89D-09 MaxDP=2.86D-07 DE=-5.46D-11 OVMax= 6.85D-07 SCF Done: E(RB3LYP) = -2856.97291747 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0086 KE= 2.832535945305D+03 PE=-2.222344310246D+04 EE= 8.768434611312D+03 Leave Link 502 at Sat Mar 29 15:27:12 2014, MaxMem= 1048576000 cpu: 1713.5 (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 Sat Mar 29 15:27:13 2014, MaxMem= 1048576000 cpu: 5.0 (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 Sat Mar 29 15:27:13 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 15:28:13 2014, MaxMem= 1048576000 cpu: 483.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.04742905D+00-6.34619156D-01 7.48951838D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156239 0.000487262 0.000065204 2 6 0.001131885 -0.001444743 -0.000468125 3 6 -0.000055935 0.000385146 0.000067879 4 6 -0.000040545 -0.000110354 -0.000080988 5 6 -0.000178690 -0.000296461 -0.000152320 6 1 -0.000094472 -0.000229766 0.000140384 7 1 0.000007988 -0.000024326 0.000020089 8 1 0.000014349 0.000013561 -0.000030479 9 1 -0.000178398 0.000128896 -0.000360966 10 8 -0.000363641 0.001488967 0.000057041 11 8 -0.000371316 0.000618197 -0.000107862 12 8 0.000171463 -0.000080473 0.000076794 13 1 -0.000072001 -0.000026846 0.000163569 14 8 0.000211043 0.000296038 0.000104183 15 1 -0.000034253 0.000016339 0.000014424 16 6 0.000161603 -0.001523181 0.000384451 17 8 -0.000540853 0.000734599 0.000278684 18 8 0.000099944 0.000770477 -0.000086128 19 6 0.000256578 -0.001159914 -0.000149226 20 1 0.000117161 0.000325660 0.000349323 21 1 -0.000297344 0.000569752 -0.000312203 22 1 -0.000044232 0.000019556 0.000069892 23 6 -0.000333186 -0.000540115 0.000718517 24 6 0.000153548 -0.000613020 0.001021199 25 6 -0.001665729 -0.000245539 0.000006828 26 6 0.000401916 -0.001007669 0.000150723 27 6 0.000066330 -0.000261705 -0.000817687 28 1 0.000265211 -0.000131769 -0.000111116 29 1 0.000156791 0.000669551 0.000429582 30 1 -0.000260638 -0.000272524 0.000136389 31 1 0.000363508 0.000303790 0.000091887 32 1 0.000302788 -0.000644893 -0.000137762 33 8 0.000651968 0.000503632 -0.000383510 34 8 -0.000629835 -0.000340265 -0.001535109 35 8 0.000753289 0.001179283 -0.000355541 36 1 0.000291119 0.000447115 -0.000413298 37 8 -0.000491005 0.000756116 -0.000019889 38 1 -0.000387171 -0.000361332 0.000271959 39 6 -0.000202300 0.000321928 0.000671114 40 8 0.000161257 -0.000093654 -0.000074818 41 8 0.000300560 -0.000296599 -0.000592248 42 6 -0.000073481 -0.000015389 0.000136105 43 1 0.000012649 -0.000032228 -0.000040798 44 1 -0.000020008 -0.000014967 -0.000048509 45 1 -0.000050045 -0.000032409 -0.000011151 46 6 0.000786218 0.002215462 -0.001787949 47 6 0.002670973 -0.000064515 -0.000582243 48 6 -0.000962711 -0.000770523 -0.000783667 49 6 0.000476694 -0.000271933 -0.000403142 50 6 0.001604950 0.001390033 0.001452458 51 1 0.000110285 -0.000462663 0.000194992 52 1 0.000016808 0.000182375 0.000102813 53 1 0.000140866 -0.000164816 -0.000059835 54 1 -0.000897280 0.000225990 -0.000104943 55 1 0.000032030 -0.000332103 -0.000026703 56 8 -0.001781797 0.000129200 0.000451365 57 8 -0.001600905 0.000062522 0.001088457 58 8 0.000420725 0.000308286 0.000196242 59 1 0.000125083 -0.000413618 -0.000155457 60 8 -0.000334447 -0.000852427 0.000744656 61 1 -0.000085897 0.000759947 -0.000066216 62 6 -0.001808595 -0.002711223 0.000703387 63 8 0.001267681 0.001161667 0.001682541 64 8 -0.000616015 0.000278128 -0.002011518 65 6 0.000362022 -0.000575684 -0.000309525 66 1 0.000134634 0.000202983 0.000284153 67 1 -0.000223449 -0.000291497 0.000193901 68 1 -0.000288621 -0.000021120 0.000174834 69 6 0.000892872 -0.000830289 0.000101639 70 6 -0.000940403 -0.000441653 0.001375734 71 6 0.001463142 0.000452944 0.000570981 72 6 -0.001369119 -0.000330279 0.000675613 73 6 0.000060416 -0.000317554 -0.000612959 74 1 0.000238755 0.000347198 0.000014856 75 1 -0.000497434 0.000538993 -0.000057214 76 1 0.000071984 -0.000222175 -0.000021423 77 1 -0.000107487 0.000294706 0.000364897 78 1 -0.000000346 -0.000163059 -0.000088798 79 8 0.000313165 0.000641505 0.000804209 80 8 0.000451913 0.000890511 0.000552466 81 1 0.000507015 -0.000483946 -0.000768546 82 8 0.000262065 -0.000834011 -0.002628267 83 1 -0.001154925 -0.000046837 0.001055739 84 8 0.001965918 0.000594894 -0.000078856 85 1 -0.000663100 -0.000152576 -0.000109660 86 6 -0.002182505 0.002882415 -0.001152782 87 8 0.000263690 -0.001413897 -0.000006401 88 8 0.001393965 -0.001310292 -0.000406126 89 1 -0.000342938 -0.000316791 0.000299804 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882415 RMS 0.000724185 Leave Link 716 at Sat Mar 29 15:28:13 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 0.002788648 RMS 0.000492634 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 = .49263D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 DE= -2.21D-04 DEPred=-3.31D-04 R= 6.69D-01 TightC=F SS= 1.41D+00 RLast= 5.18D-01 DXNew= 1.1926D+00 1.5529D+00 Trust test= 6.69D-01 RLast= 5.18D-01 DXMaxT set to 1.19D+00 ITU= 1 1 1 0 0 0 0 -1 1 0 -1 0 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00061 0.00332 0.00346 0.00495 0.00516 Eigenvalues --- 0.00538 0.00544 0.00571 0.00617 0.00639 Eigenvalues --- 0.00878 0.00996 0.01058 0.01086 0.01195 Eigenvalues --- 0.01260 0.01263 0.01279 0.01359 0.01369 Eigenvalues --- 0.01383 0.01407 0.01417 0.01463 0.01516 Eigenvalues --- 0.01528 0.01536 0.01569 0.01577 0.01598 Eigenvalues --- 0.01652 0.01750 0.01793 0.01938 0.01960 Eigenvalues --- 0.02205 0.02210 0.02271 0.02352 0.02558 Eigenvalues --- 0.02708 0.02958 0.03048 0.03111 0.03321 Eigenvalues --- 0.03654 0.03742 0.03931 0.04258 0.04334 Eigenvalues --- 0.04400 0.04432 0.04467 0.04541 0.04734 Eigenvalues --- 0.04740 0.04826 0.04861 0.04898 0.04936 Eigenvalues --- 0.04997 0.05021 0.05116 0.05221 0.05387 Eigenvalues --- 0.05397 0.05522 0.05549 0.05578 0.05713 Eigenvalues --- 0.05798 0.05963 0.06085 0.06167 0.06343 Eigenvalues --- 0.06387 0.06445 0.06615 0.06718 0.06782 Eigenvalues --- 0.06880 0.06933 0.06992 0.07171 0.07215 Eigenvalues --- 0.07272 0.07445 0.07464 0.07554 0.07716 Eigenvalues --- 0.07950 0.08225 0.08630 0.08922 0.09412 Eigenvalues --- 0.09619 0.09666 0.09729 0.10136 0.10239 Eigenvalues --- 0.10371 0.10676 0.10692 0.10780 0.10840 Eigenvalues --- 0.11433 0.11780 0.12002 0.12207 0.13045 Eigenvalues --- 0.13264 0.14773 0.15025 0.15648 0.15782 Eigenvalues --- 0.15854 0.15937 0.15974 0.15994 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16004 0.16008 0.16027 0.16042 0.16093 Eigenvalues --- 0.16131 0.16250 0.16536 0.16657 0.16821 Eigenvalues --- 0.17215 0.17432 0.17526 0.17771 0.18736 Eigenvalues --- 0.18950 0.19268 0.19511 0.19651 0.19763 Eigenvalues --- 0.20116 0.20552 0.20715 0.21089 0.21225 Eigenvalues --- 0.22073 0.22622 0.23475 0.23870 0.24382 Eigenvalues --- 0.24538 0.24853 0.24970 0.25001 0.25034 Eigenvalues --- 0.25070 0.25166 0.25322 0.25643 0.25712 Eigenvalues --- 0.26115 0.26517 0.26606 0.26988 0.27184 Eigenvalues --- 0.27454 0.27625 0.27809 0.27871 0.28004 Eigenvalues --- 0.28165 0.28429 0.29780 0.30118 0.30412 Eigenvalues --- 0.30498 0.30596 0.30658 0.30695 0.30739 Eigenvalues --- 0.30762 0.30823 0.30909 0.30917 0.30947 Eigenvalues --- 0.30991 0.31060 0.31123 0.31146 0.31157 Eigenvalues --- 0.31168 0.31233 0.31470 0.31554 0.31614 Eigenvalues --- 0.31722 0.31778 0.31840 0.31902 0.31904 Eigenvalues --- 0.31936 0.31946 0.32281 0.32776 0.33235 Eigenvalues --- 0.33545 0.33896 0.34801 0.36964 0.37542 Eigenvalues --- 0.38233 0.39026 0.39696 0.40590 0.40787 Eigenvalues --- 0.40844 0.41027 0.41169 0.41824 0.42065 Eigenvalues --- 0.42180 0.42304 0.42428 0.42802 0.43106 Eigenvalues --- 0.43515 0.43664 0.43858 0.44078 0.44158 Eigenvalues --- 0.44575 0.45038 0.45851 0.46937 0.48160 Eigenvalues --- 0.52006 0.52589 0.52840 0.53142 0.53242 Eigenvalues --- 0.53428 0.53589 0.53648 0.53735 0.53899 Eigenvalues --- 0.54020 0.54071 0.54115 0.54386 0.56807 Eigenvalues --- 0.60613 0.75611 0.89192 0.89622 0.89994 Eigenvalues --- 0.91076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.23111772D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.42D-04 SmlDif= 1.00D-05 RMS Error= 0.1302215471D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.65673 0.66074 -0.01926 -0.37278 0.07457 Iteration 1 RMS(Cart)= 0.04516668 RMS(Int)= 0.00680170 Iteration 2 RMS(Cart)= 0.00660411 RMS(Int)= 0.00029044 Iteration 3 RMS(Cart)= 0.00029562 RMS(Int)= 0.00002668 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00002668 ITry= 1 IFail=0 DXMaxC= 4.27D-01 DCOld= 1.00D+10 DXMaxT= 1.19D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53869 0.00026 -0.00001 0.00034 0.00032 2.53902 R2 2.58931 0.00032 0.00001 -0.00050 -0.00049 2.58881 R3 2.85178 0.00038 0.00024 0.00003 0.00026 2.85204 R4 2.89076 -0.00036 -0.00005 0.00116 0.00111 2.89187 R5 2.07101 -0.00026 0.00008 0.00047 0.00055 2.07156 R6 2.76121 0.00153 -0.00003 -0.00322 -0.00325 2.75797 R7 2.61192 -0.00046 0.00020 0.00089 0.00109 2.61302 R8 2.90870 -0.00017 -0.00020 0.00132 0.00113 2.90982 R9 2.06449 0.00002 0.00011 -0.00012 -0.00002 2.06448 R10 2.67241 -0.00020 -0.00009 0.00088 0.00078 2.67319 R11 2.84484 -0.00008 0.00016 -0.00009 0.00008 2.84491 R12 2.07844 -0.00003 0.00011 0.00011 0.00022 2.07866 R13 2.70967 -0.00030 0.00007 -0.00086 -0.00079 2.70888 R14 2.05042 -0.00002 0.00004 0.00012 0.00016 2.05058 R15 2.72390 0.00018 -0.00003 -0.00058 -0.00061 2.72329 R16 1.83490 0.00011 -0.00004 0.00005 0.00001 1.83491 R17 1.83314 0.00003 -0.00002 -0.00002 -0.00004 1.83311 R18 2.54260 -0.00007 0.00051 -0.00034 0.00017 2.54276 R19 2.28798 0.00021 -0.00008 0.00077 0.00069 2.28867 R20 2.72264 0.00017 -0.00014 0.00056 0.00042 2.72306 R21 2.06881 -0.00044 0.00021 -0.00012 0.00009 2.06891 R22 2.06188 0.00007 -0.00022 0.00057 0.00035 2.06223 R23 2.06355 0.00007 -0.00003 0.00060 0.00057 2.06412 R24 2.89609 0.00047 -0.00003 -0.00076 -0.00079 2.89530 R25 2.08086 0.00015 0.00005 0.00084 0.00089 2.08175 R26 2.69593 0.00036 -0.00005 0.00066 0.00061 2.69654 R27 2.87983 0.00007 0.00004 -0.00141 -0.00137 2.87846 R28 2.91000 0.00110 -0.00068 0.00159 0.00091 2.91091 R29 2.07396 -0.00003 0.00005 0.00062 0.00067 2.07463 R30 2.66520 -0.00051 0.00012 -0.00012 0.00000 2.66520 R31 2.66928 -0.00063 0.00023 -0.00283 -0.00259 2.66669 R32 2.90478 0.00042 -0.00025 0.00149 0.00125 2.90603 R33 2.08069 -0.00020 0.00004 0.00081 0.00084 2.08154 R34 2.67322 0.00153 -0.00043 0.00077 0.00034 2.67356 R35 2.90945 -0.00045 0.00004 -0.00028 -0.00024 2.90921 R36 2.06939 -0.00002 0.00009 -0.00007 0.00002 2.06942 R37 2.66873 0.00092 -0.00026 0.00138 0.00112 2.66985 R38 2.06818 -0.00022 0.00016 -0.00022 -0.00006 2.06812 R39 2.69060 -0.00014 0.00017 -0.00272 -0.00255 2.68805 R40 1.83821 0.00056 -0.00003 -0.00055 -0.00058 1.83763 R41 1.83949 0.00012 -0.00004 -0.00015 -0.00019 1.83930 R42 2.52607 0.00012 0.00005 0.00089 0.00094 2.52701 R43 2.29623 -0.00038 0.00008 0.00005 0.00013 2.29635 R44 2.72247 0.00012 -0.00006 0.00022 0.00016 2.72263 R45 2.06538 -0.00001 0.00005 0.00013 0.00018 2.06556 R46 2.06474 0.00003 0.00003 0.00021 0.00024 2.06498 R47 2.05930 -0.00001 0.00007 0.00016 0.00023 2.05952 R48 2.93402 -0.00134 0.00001 -0.00030 -0.00029 2.93373 R49 2.07003 -0.00007 0.00011 0.00043 0.00054 2.07057 R50 2.70941 0.00038 -0.00005 0.00123 0.00119 2.71060 R51 2.88042 -0.00141 0.00053 -0.00262 -0.00209 2.87833 R52 2.93338 0.00078 -0.00025 0.00123 0.00098 2.93436 R53 2.06399 0.00015 0.00005 0.00049 0.00053 2.06452 R54 2.69936 0.00131 -0.00016 0.00039 0.00022 2.69959 R55 2.66095 -0.00125 0.00001 0.00053 0.00054 2.66149 R56 2.90328 0.00023 -0.00034 0.00286 0.00252 2.90580 R57 2.07598 -0.00015 0.00014 0.00000 0.00014 2.07612 R58 2.66933 0.00013 0.00004 -0.00008 -0.00005 2.66928 R59 2.93417 0.00092 0.00009 -0.00062 -0.00052 2.93365 R60 2.06451 0.00005 0.00009 -0.00013 -0.00004 2.06447 R61 2.68810 0.00079 0.00009 -0.00201 -0.00192 2.68618 R62 2.06633 0.00015 -0.00001 0.00072 0.00071 2.06704 R63 2.70498 0.00043 -0.00042 0.00189 0.00146 2.70644 R64 1.84216 0.00026 0.00011 0.00013 0.00024 1.84240 R65 1.83517 0.00049 -0.00018 0.00114 0.00096 1.83613 R66 2.51235 0.00220 -0.00038 0.00304 0.00266 2.51501 R67 2.29845 0.00180 -0.00014 -0.00019 -0.00033 2.29812 R68 2.73795 -0.00053 0.00003 -0.00048 -0.00044 2.73750 R69 2.06336 0.00002 0.00012 -0.00038 -0.00026 2.06310 R70 2.06369 0.00020 -0.00007 0.00103 0.00096 2.06465 R71 2.05863 0.00007 0.00005 0.00017 0.00022 2.05885 R72 2.91663 0.00071 0.00006 0.00225 0.00233 2.91896 R73 2.07203 -0.00007 0.00007 0.00041 0.00048 2.07251 R74 2.70128 0.00026 -0.00004 -0.00050 -0.00052 2.70076 R75 2.91952 0.00134 0.00007 0.00015 0.00021 2.91974 R76 2.92870 -0.00098 0.00114 -0.00588 -0.00477 2.92394 R77 2.07073 0.00009 0.00012 0.00045 0.00057 2.07130 R78 2.75193 -0.00023 -0.00036 0.00275 0.00240 2.75433 R79 2.58855 0.00096 0.00051 -0.00331 -0.00279 2.58575 R80 2.91362 0.00020 -0.00043 0.00184 0.00138 2.91499 R81 2.06975 0.00070 -0.00010 0.00148 0.00138 2.07113 R82 2.71353 -0.00189 -0.00015 0.00059 0.00044 2.71397 R83 2.90533 0.00047 -0.00028 -0.00064 -0.00092 2.90441 R84 2.06955 0.00009 0.00016 -0.00030 -0.00014 2.06941 R85 2.67460 -0.00104 -0.00009 0.00195 0.00186 2.67646 R86 2.07034 -0.00001 0.00008 0.00020 0.00028 2.07062 R87 1.85231 -0.00067 -0.00018 0.00119 0.00101 1.85331 R88 1.82623 0.00084 0.00009 -0.00071 -0.00062 1.82561 R89 1.84616 0.00054 -0.00012 0.00064 0.00052 1.84669 R90 2.52872 -0.00085 0.00022 -0.00100 -0.00077 2.52795 R91 2.28863 0.00002 0.00008 0.00048 0.00056 2.28918 R92 1.85991 -0.00032 -0.00004 0.00033 0.00029 1.86021 A1 2.15826 -0.00023 -0.00035 -0.00036 -0.00071 2.15755 A2 2.10612 -0.00040 -0.00044 -0.00100 -0.00144 2.10468 A3 2.01709 0.00063 0.00078 0.00114 0.00192 2.01901 A4 1.92581 -0.00022 0.00040 -0.00224 -0.00184 1.92397 A5 1.90465 -0.00025 0.00000 0.00070 0.00070 1.90536 A6 1.92459 0.00011 0.00005 0.00017 0.00021 1.92480 A7 1.87723 0.00032 -0.00041 0.00334 0.00293 1.88016 A8 1.96132 0.00012 -0.00019 -0.00015 -0.00034 1.96098 A9 1.86802 -0.00009 0.00014 -0.00168 -0.00154 1.86648 A10 1.89068 0.00007 -0.00024 -0.00128 -0.00153 1.88915 A11 1.89484 -0.00013 0.00038 0.00059 0.00097 1.89581 A12 1.96261 -0.00007 0.00025 -0.00046 -0.00021 1.96240 A13 1.90160 -0.00009 0.00022 0.00103 0.00125 1.90285 A14 1.94994 0.00004 -0.00026 0.00104 0.00078 1.95072 A15 1.86267 0.00017 -0.00031 -0.00085 -0.00116 1.86151 A16 1.92311 0.00019 0.00014 -0.00080 -0.00065 1.92246 A17 1.87329 0.00006 -0.00029 0.00214 0.00184 1.87513 A18 1.86128 -0.00026 0.00007 -0.00001 0.00006 1.86133 A19 1.91068 -0.00014 0.00002 -0.00075 -0.00073 1.90994 A20 1.96754 0.00004 0.00016 0.00000 0.00016 1.96769 A21 1.92521 0.00012 -0.00011 -0.00045 -0.00056 1.92465 A22 2.13139 0.00014 0.00029 0.00012 0.00040 2.13179 A23 2.05317 -0.00006 0.00002 -0.00128 -0.00126 2.05191 A24 2.09802 -0.00009 -0.00035 0.00123 0.00088 2.09890 A25 2.01595 -0.00013 -0.00031 0.00046 0.00015 2.01611 A26 2.05968 -0.00023 0.00012 -0.00316 -0.00303 2.05664 A27 1.88478 -0.00025 -0.00011 0.00021 0.00010 1.88488 A28 1.88726 -0.00005 -0.00005 0.00041 0.00036 1.88762 A29 2.08928 0.00082 0.00201 -0.00022 0.00180 2.09108 A30 2.10075 -0.00019 -0.00085 -0.00040 -0.00125 2.09949 A31 2.09307 -0.00064 -0.00135 0.00058 -0.00076 2.09230 A32 2.15772 -0.00002 0.00266 -0.00099 0.00166 2.15938 A33 1.94193 0.00045 -0.00037 0.00123 0.00086 1.94279 A34 1.93751 -0.00113 0.00114 -0.00204 -0.00091 1.93661 A35 1.83102 0.00004 -0.00064 0.00082 0.00018 1.83120 A36 1.92210 0.00036 0.00020 0.00024 0.00044 1.92254 A37 1.90457 -0.00003 0.00008 -0.00060 -0.00052 1.90405 A38 1.92468 0.00032 -0.00046 0.00039 -0.00007 1.92461 A39 1.89143 0.00002 0.00007 -0.00289 -0.00282 1.88860 A40 1.94281 -0.00037 0.00003 -0.00086 -0.00084 1.94197 A41 1.94792 0.00072 0.00004 0.00263 0.00267 1.95059 A42 1.91007 0.00011 -0.00013 0.00098 0.00085 1.91092 A43 1.85549 -0.00025 0.00005 0.00030 0.00035 1.85585 A44 1.91368 -0.00022 -0.00006 -0.00014 -0.00020 1.91347 A45 1.92490 -0.00019 -0.00012 0.00197 0.00185 1.92675 A46 1.95575 0.00038 -0.00042 0.00142 0.00099 1.95673 A47 1.87783 0.00057 -0.00074 -0.00167 -0.00241 1.87541 A48 1.82960 -0.00024 0.00101 -0.00162 -0.00062 1.82898 A49 1.91784 -0.00026 0.00102 0.00015 0.00117 1.91901 A50 1.95822 -0.00030 -0.00063 -0.00014 -0.00079 1.95743 A51 1.92790 -0.00058 0.00048 -0.00198 -0.00150 1.92640 A52 1.85104 0.00047 -0.00045 0.00153 0.00108 1.85212 A53 1.95924 -0.00034 -0.00044 0.00152 0.00108 1.96032 A54 1.88937 -0.00003 0.00026 -0.00030 -0.00005 1.88932 A55 1.89423 0.00107 -0.00085 0.00160 0.00075 1.89498 A56 1.94098 -0.00063 0.00107 -0.00251 -0.00145 1.93953 A57 1.91858 -0.00007 0.00020 0.00131 0.00151 1.92008 A58 1.87716 0.00029 -0.00020 0.00003 -0.00017 1.87698 A59 1.96827 0.00005 0.00011 0.00015 0.00026 1.96854 A60 1.90138 -0.00015 -0.00012 0.00175 0.00163 1.90301 A61 1.94607 -0.00013 0.00019 -0.00387 -0.00368 1.94239 A62 1.84881 0.00002 -0.00023 0.00083 0.00060 1.84941 A63 1.90227 0.00058 -0.00033 0.00478 0.00445 1.90672 A64 1.88637 -0.00077 0.00016 -0.00318 -0.00302 1.88335 A65 1.91946 0.00030 -0.00020 0.00030 0.00010 1.91955 A66 1.91665 0.00046 -0.00021 0.00011 -0.00009 1.91656 A67 1.91480 -0.00022 0.00033 0.00014 0.00047 1.91527 A68 1.92397 -0.00034 0.00023 -0.00210 -0.00188 1.92209 A69 1.97430 0.00005 0.00003 -0.00226 -0.00223 1.97208 A70 2.03203 -0.00029 -0.00065 0.00565 0.00499 2.03702 A71 1.90260 0.00033 -0.00068 0.00115 0.00048 1.90308 A72 1.87089 0.00023 -0.00032 -0.00141 -0.00173 1.86916 A73 1.96740 -0.00007 -0.00010 0.00036 0.00024 1.96764 A74 2.14111 0.00075 0.00022 0.00031 0.00051 2.14162 A75 2.17296 -0.00068 0.00006 -0.00033 -0.00029 2.17267 A76 2.01375 -0.00030 0.00024 -0.00061 -0.00037 2.01338 A77 1.92633 0.00006 -0.00013 0.00029 0.00016 1.92649 A78 1.92573 0.00002 0.00001 -0.00020 -0.00019 1.92554 A79 1.83826 0.00005 -0.00005 -0.00024 -0.00029 1.83797 A80 1.90479 -0.00001 0.00004 0.00002 0.00005 1.90484 A81 1.93438 -0.00005 0.00004 0.00021 0.00025 1.93464 A82 1.93388 -0.00007 0.00008 -0.00008 0.00000 1.93389 A83 1.89547 0.00034 -0.00063 0.00447 0.00385 1.89931 A84 1.92259 0.00017 0.00033 -0.00161 -0.00128 1.92130 A85 1.91505 -0.00185 0.00115 -0.00287 -0.00173 1.91332 A86 1.91142 -0.00028 -0.00028 -0.00028 -0.00057 1.91085 A87 1.87664 0.00128 -0.00107 0.00176 0.00069 1.87734 A88 1.94157 0.00037 0.00047 -0.00124 -0.00079 1.94078 A89 1.93865 -0.00019 0.00060 0.00002 0.00062 1.93927 A90 1.96058 -0.00059 0.00024 -0.00124 -0.00101 1.95956 A91 1.89720 -0.00022 -0.00124 0.00407 0.00284 1.90004 A92 1.82036 0.00019 0.00015 0.00000 0.00015 1.82051 A93 1.93006 0.00021 0.00008 -0.00024 -0.00017 1.92989 A94 1.91649 0.00063 0.00025 -0.00289 -0.00264 1.91385 A95 1.90092 -0.00015 0.00027 0.00019 0.00045 1.90137 A96 1.87887 -0.00009 0.00012 -0.00013 -0.00001 1.87886 A97 1.96465 -0.00003 -0.00033 0.00033 0.00000 1.96465 A98 1.89971 0.00010 -0.00003 0.00031 0.00029 1.90000 A99 1.87932 0.00025 -0.00045 0.00153 0.00108 1.88040 A100 1.93935 -0.00007 0.00043 -0.00219 -0.00177 1.93758 A101 1.91434 0.00021 -0.00009 0.00060 0.00051 1.91485 A102 1.91320 -0.00023 -0.00022 0.00074 0.00053 1.91372 A103 1.91789 0.00013 -0.00036 0.00679 0.00643 1.92432 A104 1.90326 0.00007 -0.00033 0.00086 0.00052 1.90379 A105 1.96198 -0.00030 0.00055 -0.00289 -0.00236 1.95962 A106 1.85189 0.00011 0.00046 -0.00626 -0.00581 1.84608 A107 1.88272 -0.00090 0.00023 -0.00487 -0.00464 1.87808 A108 1.93074 0.00134 -0.00097 0.00376 0.00277 1.93351 A109 1.93397 -0.00077 0.00120 -0.00040 0.00079 1.93476 A110 1.91461 -0.00015 -0.00015 -0.00053 -0.00067 1.91394 A111 1.89126 0.00054 -0.00020 0.00121 0.00102 1.89228 A112 1.90991 -0.00008 -0.00008 0.00070 0.00061 1.91052 A113 1.95553 0.00007 -0.00011 -0.00312 -0.00325 1.95228 A114 2.04642 0.00279 -0.00058 0.00151 0.00092 2.04734 A115 1.86423 0.00007 0.00050 -0.00152 -0.00102 1.86321 A116 1.87866 -0.00066 0.00064 -0.00229 -0.00165 1.87700 A117 1.98301 -0.00081 0.00035 -0.00061 -0.00040 1.98261 A118 2.11889 -0.00088 0.00091 -0.00136 -0.00059 2.11830 A119 2.18109 0.00169 -0.00114 0.00162 0.00033 2.18142 A120 2.01831 0.00151 -0.00039 -0.00132 -0.00172 2.01659 A121 1.92380 0.00055 -0.00058 0.00196 0.00137 1.92517 A122 1.90361 -0.00045 0.00066 -0.00239 -0.00173 1.90188 A123 1.83602 0.00002 -0.00017 0.00160 0.00143 1.83745 A124 1.91927 0.00026 -0.00002 -0.00260 -0.00262 1.91665 A125 1.93979 -0.00010 -0.00022 0.00243 0.00220 1.94199 A126 1.93960 -0.00029 0.00034 -0.00086 -0.00052 1.93908 A127 1.88515 0.00016 0.00042 -0.00190 -0.00147 1.88367 A128 1.98279 -0.00037 -0.00067 0.00205 0.00138 1.98417 A129 1.96281 0.00031 0.00051 -0.00052 -0.00001 1.96281 A130 1.83979 -0.00020 -0.00004 -0.00076 -0.00080 1.83900 A131 1.86916 -0.00019 -0.00021 0.00099 0.00078 1.86994 A132 1.91617 0.00025 -0.00002 0.00002 0.00001 1.91617 A133 1.92874 0.00002 0.00087 -0.00813 -0.00728 1.92146 A134 1.90121 -0.00003 0.00028 -0.00245 -0.00225 1.89896 A135 1.95305 0.00041 0.00035 0.00318 0.00356 1.95660 A136 1.88954 0.00012 0.00025 -0.00356 -0.00334 1.88620 A137 1.89771 -0.00004 -0.00154 0.00777 0.00625 1.90396 A138 1.89220 -0.00049 -0.00023 0.00317 0.00297 1.89517 A139 1.95646 0.00004 -0.00045 0.00021 -0.00028 1.95618 A140 1.88173 0.00041 -0.00008 -0.00099 -0.00108 1.88065 A141 1.87526 -0.00047 0.00247 -0.01811 -0.01561 1.85965 A142 1.91059 -0.00023 -0.00043 0.00434 0.00391 1.91450 A143 1.91406 0.00037 -0.00224 0.01774 0.01551 1.92957 A144 1.92536 -0.00014 0.00088 -0.00401 -0.00329 1.92207 A145 1.93817 0.00010 -0.00124 0.00439 0.00309 1.94126 A146 1.85836 0.00018 0.00068 -0.00255 -0.00187 1.85648 A147 1.96499 -0.00059 0.00044 -0.00313 -0.00266 1.96233 A148 1.88252 -0.00030 0.00047 -0.00197 -0.00148 1.88104 A149 1.96247 0.00076 -0.00084 0.00398 0.00316 1.96564 A150 1.85009 -0.00019 0.00070 -0.00143 -0.00074 1.84935 A151 1.89054 -0.00040 -0.00029 0.00311 0.00281 1.89336 A152 1.94063 0.00068 -0.00114 0.00078 -0.00035 1.94028 A153 1.90196 0.00007 0.00075 -0.00080 -0.00005 1.90191 A154 1.91592 -0.00038 0.00018 -0.00255 -0.00238 1.91353 A155 1.89983 0.00034 0.00019 -0.00071 -0.00051 1.89932 A156 1.91434 -0.00031 0.00033 0.00018 0.00051 1.91484 A157 1.98220 0.00034 -0.00020 -0.00157 -0.00180 1.98041 A158 1.83021 0.00074 -0.00017 0.00455 0.00438 1.83459 A159 1.90437 -0.00095 -0.00035 0.00072 0.00038 1.90475 A160 1.89069 0.00048 0.00009 -0.00059 -0.00051 1.89018 A161 1.97874 0.00047 0.00026 -0.00027 -0.00027 1.97847 A162 2.15705 0.00068 0.00007 0.00062 0.00043 2.15748 A163 2.14734 -0.00114 -0.00043 0.00000 -0.00069 2.14665 A164 1.86257 -0.00084 0.00048 -0.00036 0.00012 1.86269 D1 -0.00319 -0.00008 -0.00120 0.00472 0.00352 0.00034 D2 -3.10746 0.00001 0.00006 0.00282 0.00288 -3.10457 D3 3.07259 -0.00001 -0.00141 0.00074 -0.00067 3.07191 D4 -0.03168 0.00007 -0.00015 -0.00116 -0.00131 -0.03300 D5 -0.29883 -0.00007 -0.00039 -0.00213 -0.00252 -0.30135 D6 2.90552 -0.00010 -0.00015 0.00174 0.00160 2.90712 D7 2.68181 0.00034 0.00912 0.02058 0.02970 2.71151 D8 -0.47395 -0.00037 0.00000 0.01723 0.01723 -0.45673 D9 -0.52051 0.00037 0.00889 0.01685 0.02574 -0.49477 D10 2.60691 -0.00034 -0.00023 0.01350 0.01327 2.62018 D11 0.95256 -0.00002 -0.00083 0.00255 0.00172 0.95428 D12 -1.11004 0.00012 -0.00116 0.00171 0.00055 -1.10949 D13 3.11621 0.00004 -0.00117 0.00265 0.00148 3.11769 D14 -1.10652 -0.00013 -0.00056 -0.00062 -0.00119 -1.10771 D15 3.11408 0.00001 -0.00090 -0.00147 -0.00236 3.11171 D16 1.05714 -0.00007 -0.00090 -0.00053 -0.00143 1.05571 D17 3.12951 0.00006 -0.00076 0.00090 0.00014 3.12965 D18 1.06692 0.00020 -0.00109 0.00005 -0.00104 1.06588 D19 -0.99001 0.00012 -0.00110 0.00099 -0.00010 -0.99012 D20 0.85382 0.00018 0.00135 0.00051 0.00187 0.85569 D21 -1.23554 0.00040 0.00111 0.00087 0.00197 -1.23357 D22 2.93643 0.00013 0.00148 0.00014 0.00162 2.93805 D23 -2.81019 0.00023 0.00247 -0.00219 0.00028 -2.80991 D24 -0.65372 0.00012 0.00288 -0.00507 -0.00219 -0.65591 D25 1.40329 0.00052 0.00236 -0.00214 0.00023 1.40351 D26 0.80137 0.00018 -0.00101 0.00215 0.00114 0.80250 D27 2.88061 0.00015 -0.00109 0.00207 0.00098 2.88159 D28 -1.33940 0.00018 -0.00133 0.00262 0.00130 -1.33810 D29 2.85965 0.00001 -0.00058 0.00271 0.00213 2.86178 D30 -1.34429 -0.00001 -0.00065 0.00263 0.00197 -1.34232 D31 0.71889 0.00002 -0.00090 0.00318 0.00229 0.72117 D32 -1.36986 0.00019 -0.00098 0.00294 0.00196 -1.36790 D33 0.70938 0.00016 -0.00106 0.00286 0.00180 0.71118 D34 2.77256 0.00019 -0.00130 0.00342 0.00212 2.77468 D35 -0.88865 -0.00008 0.00217 -0.01514 -0.01298 -0.90163 D36 1.24176 0.00000 0.00184 -0.01639 -0.01454 1.22722 D37 -2.96451 0.00001 0.00176 -0.01507 -0.01331 -2.97782 D38 -0.27440 0.00019 0.00176 -0.00506 -0.00330 -0.27771 D39 2.82893 0.00010 0.00047 -0.00317 -0.00269 2.82623 D40 -2.33070 0.00009 0.00202 -0.00674 -0.00472 -2.33543 D41 0.77263 0.00000 0.00074 -0.00485 -0.00411 0.76852 D42 1.80262 0.00002 0.00204 -0.00562 -0.00358 1.79905 D43 -1.37723 -0.00007 0.00076 -0.00372 -0.00296 -1.38019 D44 2.85876 0.00003 0.00295 -0.01716 -0.01420 2.84456 D45 0.74611 -0.00005 0.00264 -0.01617 -0.01353 0.73258 D46 -1.39564 0.00002 0.00259 -0.01486 -0.01228 -1.40792 D47 2.07589 0.00047 0.00315 0.00316 0.00632 2.08220 D48 -2.12498 0.00090 0.00281 0.00417 0.00698 -2.11800 D49 -0.02386 0.00020 0.00307 -0.00016 0.00291 -0.02095 D50 -0.39767 0.00001 0.00414 -0.03526 -0.03113 -0.42880 D51 2.75803 0.00072 0.01321 -0.03192 -0.01870 2.73933 D52 -0.53732 -0.00005 -0.00455 0.01812 0.01357 -0.52375 D53 1.60992 -0.00007 -0.00375 0.01785 0.01410 1.62402 D54 -2.59448 -0.00026 -0.00409 0.01773 0.01365 -2.58083 D55 -3.10750 -0.00043 -0.00002 -0.00439 -0.00441 -3.11192 D56 1.11231 -0.00011 0.00009 -0.00343 -0.00334 1.10896 D57 -1.00489 0.00016 -0.00027 -0.00099 -0.00125 -1.00614 D58 1.07435 -0.00034 0.00007 -0.00321 -0.00313 1.07121 D59 -0.98903 -0.00002 0.00019 -0.00225 -0.00206 -0.99109 D60 -3.10623 0.00025 -0.00017 0.00020 0.00003 -3.10620 D61 -1.07010 -0.00031 0.00010 -0.00429 -0.00419 -1.07429 D62 -3.13348 0.00002 0.00022 -0.00333 -0.00312 -3.13660 D63 1.03250 0.00028 -0.00015 -0.00088 -0.00103 1.03148 D64 1.05347 -0.00036 0.00054 0.00340 0.00394 1.05741 D65 -1.03684 -0.00022 0.00052 0.00690 0.00742 -1.02942 D66 -3.06574 0.00014 0.00057 0.00606 0.00663 -3.05911 D67 2.68815 -0.00009 0.00069 -0.00037 0.00031 2.68847 D68 -0.51373 -0.00012 0.00365 0.00542 0.00907 -0.50466 D69 -1.53595 0.00018 0.00082 -0.00224 -0.00143 -1.53737 D70 1.54536 0.00014 0.00378 0.00355 0.00733 1.55269 D71 0.52716 0.00005 0.00066 -0.00099 -0.00033 0.52684 D72 -2.67472 0.00001 0.00362 0.00480 0.00843 -2.66629 D73 2.97483 -0.00006 0.00080 -0.00027 0.00053 2.97536 D74 0.93137 0.00000 0.00050 0.00024 0.00074 0.93211 D75 -1.19162 0.00067 -0.00025 0.00142 0.00117 -1.19045 D76 0.94377 0.00013 -0.00011 -0.00038 -0.00049 0.94328 D77 -1.09969 0.00019 -0.00041 0.00013 -0.00028 -1.09996 D78 3.06050 0.00085 -0.00117 0.00132 0.00015 3.06065 D79 -1.21670 -0.00014 0.00151 0.00004 0.00154 -1.21516 D80 3.02303 -0.00008 0.00122 0.00055 0.00176 3.02478 D81 0.90003 0.00059 0.00046 0.00173 0.00219 0.90222 D82 -1.02736 -0.00017 -0.00029 -0.00317 -0.00345 -1.03082 D83 -3.11517 0.00001 -0.00053 -0.00530 -0.00583 -3.12100 D84 1.08738 0.00064 -0.00202 -0.00441 -0.00644 1.08095 D85 -2.80260 0.00160 -0.00501 0.00800 0.00300 -2.79960 D86 -0.70647 0.00156 -0.00500 0.00947 0.00446 -0.70201 D87 1.32162 0.00091 -0.00351 0.00747 0.00396 1.32557 D88 -0.89591 -0.00001 0.00030 0.00280 0.00310 -0.89281 D89 1.17189 -0.00005 0.00016 0.00564 0.00580 1.17769 D90 -3.07934 0.00018 -0.00018 0.00676 0.00658 -3.07276 D91 1.12372 0.00023 0.00017 0.00338 0.00355 1.12727 D92 -3.09167 0.00018 0.00003 0.00623 0.00625 -3.08542 D93 -1.05972 0.00042 -0.00031 0.00734 0.00703 -1.05269 D94 -3.05077 0.00008 0.00111 0.00111 0.00222 -3.04855 D95 -0.98297 0.00003 0.00097 0.00395 0.00492 -0.97805 D96 1.04898 0.00026 0.00063 0.00507 0.00569 1.05468 D97 0.55972 0.00024 0.00128 -0.01622 -0.01494 0.54478 D98 2.69565 0.00004 0.00101 -0.01660 -0.01560 2.68006 D99 -1.51103 0.00030 0.00143 -0.01747 -0.01605 -1.52708 D100 -1.15213 -0.00002 -0.00026 -0.00424 -0.00450 -1.15663 D101 0.92107 0.00049 -0.00068 -0.00029 -0.00097 0.92010 D102 3.03275 0.00029 -0.00026 -0.00140 -0.00165 3.03110 D103 3.07824 -0.00025 -0.00006 -0.00606 -0.00612 3.07212 D104 -1.13174 0.00026 -0.00049 -0.00211 -0.00260 -1.13434 D105 0.97994 0.00006 -0.00006 -0.00322 -0.00328 0.97666 D106 1.04398 -0.00011 0.00017 -0.00589 -0.00572 1.03826 D107 3.11718 0.00040 -0.00025 -0.00194 -0.00219 3.11499 D108 -1.05432 0.00020 0.00018 -0.00305 -0.00288 -1.05720 D109 1.32523 0.00015 -0.00083 -0.01065 -0.01148 1.31375 D110 -0.84317 0.00031 -0.00133 -0.00950 -0.01082 -0.85399 D111 -2.90919 0.00054 -0.00115 -0.01002 -0.01117 -2.92037 D112 2.32076 0.00016 -0.00126 0.01767 0.01641 2.33717 D113 -1.86829 0.00021 -0.00187 0.01622 0.01434 -1.85395 D114 0.25317 0.00050 -0.00186 0.01938 0.01754 0.27070 D115 3.09974 0.00003 0.00127 0.00399 0.00526 3.10500 D116 0.01972 0.00001 -0.00175 -0.00195 -0.00371 0.01601 D117 -1.06585 -0.00003 -0.00022 0.00297 0.00274 -1.06311 D118 1.04078 0.00002 -0.00025 0.00304 0.00279 1.04357 D119 3.12860 -0.00003 -0.00018 0.00270 0.00253 3.13112 D120 -2.58729 0.00088 -0.00602 0.00760 0.00158 -2.58571 D121 1.59162 -0.00011 -0.00488 0.00629 0.00142 1.59303 D122 -0.49255 -0.00025 -0.00457 0.00502 0.00045 -0.49209 D123 1.60262 0.00090 -0.00549 0.00614 0.00066 1.60329 D124 -0.50166 -0.00009 -0.00434 0.00484 0.00050 -0.50115 D125 -2.58582 -0.00023 -0.00404 0.00357 -0.00046 -2.58628 D126 -0.54055 0.00157 -0.00703 0.01068 0.00365 -0.53690 D127 -2.64483 0.00058 -0.00588 0.00938 0.00349 -2.64134 D128 1.55419 0.00043 -0.00557 0.00811 0.00253 1.55672 D129 1.23528 0.00056 0.00004 0.00702 0.00706 1.24234 D130 -0.84831 0.00021 0.00078 0.00268 0.00347 -0.84484 D131 -2.92037 -0.00142 0.00201 0.00144 0.00346 -2.91691 D132 2.06679 0.00000 0.00636 -0.05063 -0.04428 2.02251 D133 -1.05485 0.00001 0.01028 -0.03221 -0.02191 -1.07676 D134 -2.15792 0.00012 0.00563 -0.04584 -0.04023 -2.19815 D135 1.00363 0.00013 0.00955 -0.02742 -0.01786 0.98577 D136 -0.06512 0.00080 0.00487 -0.04580 -0.04095 -0.10607 D137 3.09644 0.00081 0.00879 -0.02738 -0.01858 3.07785 D138 1.59387 0.00008 -0.00372 0.01416 0.01044 1.60431 D139 -0.46324 0.00009 -0.00390 0.01376 0.00986 -0.45338 D140 -2.60643 0.00027 -0.00431 0.01641 0.01209 -2.59434 D141 -0.43752 0.00033 -0.00444 0.01494 0.01049 -0.42703 D142 -2.49462 0.00035 -0.00463 0.01454 0.00991 -2.48471 D143 1.64537 0.00052 -0.00503 0.01718 0.01214 1.65752 D144 -2.56197 0.00007 -0.00406 0.01658 0.01252 -2.54945 D145 1.66411 0.00009 -0.00424 0.01618 0.01194 1.67604 D146 -0.47908 0.00026 -0.00465 0.01882 0.01417 -0.46491 D147 -0.70752 -0.00031 0.00461 -0.01626 -0.01165 -0.71917 D148 -2.80874 0.00012 0.00366 -0.01562 -0.01196 -2.82070 D149 1.40591 -0.00054 0.00337 -0.01393 -0.01056 1.39535 D150 -2.36624 0.00026 -0.00034 -0.00304 -0.00338 -2.36962 D151 -0.23367 0.00001 -0.00035 -0.00050 -0.00085 -0.23452 D152 1.76581 0.00073 0.00001 -0.00231 -0.00228 1.76353 D153 1.09169 0.00012 0.00029 -0.00338 -0.00309 1.08860 D154 -3.10228 0.00019 -0.00030 -0.00151 -0.00181 -3.10409 D155 -1.07353 0.00027 -0.00009 -0.00473 -0.00482 -1.07835 D156 3.13559 -0.00002 0.00057 -0.00326 -0.00269 3.13290 D157 -1.05838 0.00005 -0.00002 -0.00139 -0.00141 -1.05979 D158 0.97037 0.00013 0.00019 -0.00461 -0.00442 0.96595 D159 -1.04357 0.00010 0.00080 -0.00482 -0.00401 -1.04758 D160 1.04564 0.00017 0.00021 -0.00294 -0.00273 1.04291 D161 3.07439 0.00024 0.00042 -0.00617 -0.00575 3.06864 D162 1.10387 0.00017 -0.00088 0.00016 -0.00072 1.10316 D163 -3.08390 0.00013 -0.00104 0.00160 0.00056 -3.08334 D164 -1.00501 0.00036 -0.00111 0.00167 0.00056 -1.00445 D165 -2.67376 0.00008 0.00444 -0.00191 0.00254 -2.67121 D166 -0.59885 -0.00030 0.00403 -0.00593 -0.00190 -0.60074 D167 1.47384 0.00022 0.00365 -0.00434 -0.00069 1.47315 D168 1.51415 0.00019 0.00497 -0.00370 0.00127 1.51542 D169 -2.69413 -0.00018 0.00456 -0.00772 -0.00317 -2.69730 D170 -0.62144 0.00034 0.00418 -0.00614 -0.00196 -0.62340 D171 -0.53450 0.00019 0.00429 0.00524 0.00953 -0.52497 D172 1.54041 -0.00019 0.00387 0.00122 0.00509 1.54550 D173 -2.67008 0.00033 0.00349 0.00280 0.00630 -2.66379 D174 1.43730 0.00037 0.00717 -0.08439 -0.07721 1.36008 D175 -0.69997 0.00022 0.00718 -0.08804 -0.08086 -0.78082 D176 -2.77891 0.00023 0.00698 -0.08350 -0.07654 -2.85544 D177 2.71119 -0.00003 -0.00033 0.00005 -0.00027 2.71092 D178 -1.46534 -0.00034 -0.00099 -0.00061 -0.00161 -1.46696 D179 0.64681 -0.00025 -0.00082 -0.00042 -0.00124 0.64557 D180 -3.04532 0.00071 -0.00237 0.02074 0.01833 -3.02699 D181 0.07549 0.00067 -0.00656 0.00152 -0.00499 0.07049 D182 -0.89655 -0.00028 -0.00349 0.02817 0.02468 -0.87187 D183 1.21220 0.00010 -0.00346 0.02467 0.02121 1.23341 D184 -2.98908 -0.00046 -0.00283 0.02333 0.02051 -2.96857 D185 -2.60614 -0.00010 -0.00782 0.00723 -0.00059 -2.60672 D186 1.55511 -0.00045 -0.00634 0.00589 -0.00046 1.55466 D187 -0.54040 -0.00006 -0.00697 0.00764 0.00067 -0.53974 D188 1.64278 0.00025 -0.00765 0.00822 0.00056 1.64333 D189 -0.47916 -0.00011 -0.00618 0.00687 0.00069 -0.47847 D190 -2.57467 0.00029 -0.00681 0.00862 0.00181 -2.57286 D191 -0.54730 -0.00005 -0.00751 0.00693 -0.00058 -0.54788 D192 -2.66924 -0.00040 -0.00604 0.00559 -0.00045 -2.66969 D193 1.51843 0.00000 -0.00666 0.00734 0.00068 1.51911 D194 -0.61918 0.00005 0.00492 -0.00489 0.00004 -0.61914 D195 -2.67983 0.00018 0.00480 -0.00320 0.00160 -2.67823 D196 1.59554 0.00039 0.00507 -0.00396 0.00111 1.59664 D197 2.42843 0.00057 0.00378 0.01232 0.01610 2.44453 D198 -0.70206 -0.00097 -0.00937 -0.02137 -0.03075 -0.73281 D199 -1.78650 0.00083 0.00446 0.01033 0.01479 -1.77171 D200 1.36619 -0.00071 -0.00870 -0.02337 -0.03207 1.33412 D201 0.20253 0.00062 0.00429 0.00997 0.01427 0.21680 D202 -2.92796 -0.00092 -0.00886 -0.02372 -0.03258 -2.96055 D203 1.50505 -0.00003 -0.00229 -0.01776 -0.02004 1.48501 D204 -0.59895 -0.00005 -0.00143 -0.02262 -0.02401 -0.62297 D205 -2.67409 0.00015 -0.00371 -0.00757 -0.01129 -2.68539 D206 -0.56870 -0.00017 -0.00328 -0.00703 -0.01031 -0.57901 D207 -2.67271 -0.00019 -0.00242 -0.01189 -0.01428 -2.68699 D208 1.53534 0.00001 -0.00470 0.00315 -0.00156 1.53378 D209 -2.66060 0.00021 -0.00340 -0.01135 -0.01475 -2.67535 D210 1.51858 0.00019 -0.00254 -0.01621 -0.01872 1.49986 D211 -0.55656 0.00039 -0.00482 -0.00116 -0.00600 -0.56256 D212 1.18507 0.00039 -0.00002 0.00563 0.00558 1.19066 D213 -0.91304 0.00031 -0.00137 0.01896 0.01758 -0.89546 D214 -2.96892 0.00057 0.00043 0.00995 0.01037 -2.95855 D215 0.55191 0.00028 0.00636 -0.06089 -0.05454 0.49737 D216 2.68727 0.00055 0.00663 -0.06369 -0.05706 2.63021 D217 -1.54526 0.00039 0.00595 -0.06189 -0.05592 -1.60117 D218 -0.47542 -0.00005 0.00206 0.00637 0.00844 -0.46698 D219 1.56945 -0.00024 0.00236 0.00486 0.00721 1.57666 D220 -2.69358 -0.00068 0.00385 -0.00006 0.00380 -2.68979 D221 1.61177 0.00035 0.00139 0.00816 0.00953 1.62129 D222 -2.62655 0.00015 0.00169 0.00665 0.00830 -2.61825 D223 -0.60640 -0.00029 0.00318 0.00173 0.00488 -0.60151 D224 -2.55681 0.00026 0.00074 0.01712 0.01789 -2.53892 D225 -0.51194 0.00006 0.00104 0.01561 0.01666 -0.49528 D226 1.50821 -0.00037 0.00253 0.01069 0.01325 1.52146 D227 2.28715 0.00075 -0.03393 0.31276 0.27894 2.56609 D228 -1.86541 0.00074 -0.03426 0.31236 0.27802 -1.58739 D229 0.24027 0.00061 -0.03572 0.32660 0.29084 0.53111 D230 -1.07084 0.00041 0.00385 -0.01013 -0.00630 -1.07715 D231 1.02080 0.00009 0.00288 -0.00742 -0.00458 1.01623 D232 3.10747 0.00008 0.00342 -0.00975 -0.00635 3.10112 D233 -3.10090 0.00031 0.00343 -0.00831 -0.00487 -3.10577 D234 -1.00925 0.00000 0.00247 -0.00560 -0.00315 -1.01240 D235 1.07741 -0.00001 0.00301 -0.00793 -0.00492 1.07249 D236 1.14870 0.00030 0.00276 -0.00760 -0.00484 1.14386 D237 -3.04284 -0.00002 0.00180 -0.00489 -0.00311 -3.04595 D238 -0.95618 -0.00002 0.00234 -0.00722 -0.00488 -0.96106 D239 1.05761 0.00036 -0.00258 0.02410 0.02151 1.07911 D240 -1.14756 0.00008 -0.00056 0.01743 0.01689 -1.13066 D241 3.08272 0.00015 -0.00110 0.01854 0.01743 3.10015 D242 0.00320 -0.00074 -0.00482 -0.01861 -0.02343 -0.02023 D243 3.13377 0.00081 0.00824 0.01487 0.02310 -3.12632 Item Value Threshold Converged? Maximum Force 0.002789 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.427436 0.001800 NO RMS Displacement 0.047836 0.001200 NO Predicted change in Energy=-4.079656D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 15:28:14 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 -7.386459 0.775198 0.726014 2 6 0 -5.539024 -0.128095 -0.498810 3 6 0 -6.419664 -0.076493 -1.749276 4 6 0 -7.840703 -0.520945 -1.356681 5 6 0 -8.266086 0.165047 -0.085901 6 1 0 -6.019035 -0.775412 -2.487185 7 1 0 -8.515492 -0.227709 -2.174381 8 1 0 -9.315569 0.210175 0.186200 9 1 0 -5.585114 -1.124200 -0.043443 10 8 0 -6.039960 0.831554 0.480035 11 8 0 -4.245238 0.249611 -0.807763 12 8 0 -6.418760 1.200452 -2.357949 13 1 0 -6.628415 1.858333 -1.675263 14 8 0 -7.804328 -1.948386 -1.230400 15 1 0 -8.588003 -2.227724 -0.731605 16 6 0 -7.860833 1.528907 1.944487 17 8 0 -7.030175 1.703199 2.988610 18 8 0 -8.975775 2.000873 1.975147 19 6 0 -5.918428 0.834058 3.280220 20 1 0 -6.115222 -0.189660 2.945707 21 1 0 -5.000219 1.208518 2.824622 22 1 0 -5.831923 0.843766 4.369030 23 6 0 -2.188921 -1.021623 -0.619772 24 6 0 -0.869800 0.816502 -1.311646 25 6 0 -1.773038 1.833325 -0.588440 26 6 0 -2.502515 1.160777 0.586455 27 6 0 -3.197625 -0.126640 0.107503 28 1 0 -1.413604 -1.323735 0.102149 29 1 0 -2.526878 2.151466 -1.325881 30 1 0 -1.749220 0.901592 1.337847 31 1 0 -3.621857 -0.665260 0.960514 32 1 0 -0.481835 1.245288 -2.244862 33 8 0 -1.580332 -0.334115 -1.712080 34 8 0 0.198588 0.506790 -0.443330 35 8 0 -1.045546 2.940826 -0.092637 36 1 0 -0.288305 3.110923 -0.678535 37 8 0 -3.413802 2.026008 1.232209 38 1 0 -4.192461 2.104932 0.653587 39 6 0 -2.833193 -2.308103 -1.119841 40 8 0 -2.200128 -2.825859 -2.177840 41 8 0 -3.785185 -2.823381 -0.567705 42 6 0 -2.734874 -4.070412 -2.668661 43 1 0 -2.678246 -4.840501 -1.895028 44 1 0 -3.777040 -3.942639 -2.971389 45 1 0 -2.112805 -4.333457 -3.524007 46 6 0 2.593976 0.683982 -0.455451 47 6 0 3.713430 -1.240384 0.361651 48 6 0 2.936929 -2.012077 -0.739585 49 6 0 1.463274 -1.573879 -0.711326 50 6 0 1.361010 -0.059313 -1.036357 51 1 0 3.378896 0.717244 -1.219227 52 1 0 2.993827 -3.082595 -0.499264 53 1 0 0.897925 -2.138038 -1.456711 54 1 0 1.352380 0.080916 -2.121129 55 1 0 3.731143 -1.802761 1.298117 56 8 0 3.083242 -0.004811 0.703708 57 8 0 5.023603 -0.994108 -0.092650 58 8 0 3.437122 -1.756586 -2.035639 59 1 0 4.353727 -2.088334 -2.053587 60 8 0 0.877892 -1.896531 0.543179 61 1 0 1.172662 -1.228655 1.184378 62 6 0 2.214990 2.121270 -0.122965 63 8 0 2.288977 2.405011 1.175219 64 8 0 1.839893 2.892658 -0.985050 65 6 0 1.797078 3.712756 1.557773 66 1 0 2.237019 4.483788 0.922269 67 1 0 0.709215 3.726336 1.457432 68 1 0 2.096679 3.839281 2.597597 69 6 0 7.381379 -1.510010 0.027197 70 6 0 7.411278 0.865037 -0.402195 71 6 0 6.707562 1.239239 0.924016 72 6 0 6.312437 -0.007094 1.742543 73 6 0 6.093506 -1.225032 0.831005 74 1 0 8.005992 -2.189129 0.620040 75 1 0 5.810267 1.817099 0.674742 76 1 0 7.161726 -0.228116 2.397572 77 1 0 5.854949 -2.104230 1.439866 78 1 0 6.665913 0.664308 -1.180360 79 8 0 8.187571 -0.351070 -0.195221 80 8 0 8.254392 1.852392 -0.834153 81 1 0 8.550523 2.310487 -0.019113 82 8 0 7.631508 2.054767 1.661461 83 1 0 7.137689 2.705334 2.177407 84 8 0 5.212012 0.236209 2.600351 85 1 0 4.440829 0.475336 2.049839 86 6 0 7.094046 -2.213376 -1.318137 87 8 0 7.852291 -1.763689 -2.324308 88 8 0 6.290846 -3.110918 -1.447520 89 1 0 8.421323 -1.051089 -1.953626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1302366 0.0232454 0.0212285 Leave Link 202 at Sat Mar 29 15:28:14 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 7771.0448699653 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 Sat Mar 29 15:28:14 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= 1.01D-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= 704 704 704 704 704 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 15:28:17 2014, MaxMem= 1048576000 cpu: 22.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 15:28:17 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= 0.004822 0.003289 -0.006034 Rot= 1.000000 0.000449 -0.000164 -0.000011 Ang= 0.05 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= -2856.87423276853 Leave Link 401 at Sat Mar 29 15:28:22 2014, MaxMem= 1048576000 cpu: 44.1 (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= -2856.95690338804 DIIS: error= 2.93D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95690338804 IErMin= 1 ErrMin= 2.93D-03 ErrMax= 2.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-03 BMatP= 9.45D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.93D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.385 Goal= None Shift= 0.000 GapD= 1.385 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.20D-04 MaxDP=4.00D-02 OVMax= 3.39D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.20D-04 CP: 1.00D+00 E= -2856.97304430967 Delta-E= -0.016140921633 Rises=F Damp=F DIIS: error= 3.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97304430967 IErMin= 2 ErrMin= 3.05D-04 ErrMax= 3.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-04 BMatP= 9.45D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.05D-03 Coeff-Com: -0.355D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.354D-01 0.104D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.85D-05 MaxDP=6.26D-03 DE=-1.61D-02 OVMax= 5.42D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.52D-05 CP: 1.00D+00 1.08D+00 E= -2856.97306662351 Delta-E= -0.000022313836 Rises=F Damp=F DIIS: error= 4.83D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97306662351 IErMin= 2 ErrMin= 3.05D-04 ErrMax= 4.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 2.35D-04 IDIUse=3 WtCom= 3.13D-01 WtEn= 6.87D-01 Coeff-Com: -0.445D-01 0.608D+00 0.436D+00 Coeff-En: 0.000D+00 0.475D+00 0.525D+00 Coeff: -0.139D-01 0.517D+00 0.497D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.87D-05 MaxDP=3.60D-03 DE=-2.23D-05 OVMax= 2.67D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.51D-05 CP: 1.00D+00 1.10D+00 4.69D-01 E= -2856.97332315805 Delta-E= -0.000256534542 Rises=F Damp=F DIIS: error= 2.07D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97332315805 IErMin= 4 ErrMin= 2.07D-04 ErrMax= 2.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-05 BMatP= 2.35D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 Coeff-Com: -0.205D-01 0.218D+00 0.313D+00 0.489D+00 Coeff-En: 0.000D+00 0.000D+00 0.122D+00 0.878D+00 Coeff: -0.205D-01 0.218D+00 0.313D+00 0.490D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=8.71D-06 MaxDP=1.15D-03 DE=-2.57D-04 OVMax= 1.09D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.00D-06 CP: 1.00D+00 1.10D+00 5.78D-01 6.65D-01 E= -2856.97336315230 Delta-E= -0.000039994255 Rises=F Damp=F DIIS: error= 5.92D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97336315230 IErMin= 5 ErrMin= 5.92D-05 ErrMax= 5.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-06 BMatP= 5.90D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.706D-02 0.554D-01 0.144D+00 0.326D+00 0.482D+00 Coeff: -0.706D-02 0.554D-01 0.144D+00 0.326D+00 0.482D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=3.51D-04 DE=-4.00D-05 OVMax= 3.80D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97325328623 Delta-E= 0.000109866069 Rises=F Damp=F DIIS: error= 6.77D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97325328623 IErMin= 1 ErrMin= 6.77D-05 ErrMax= 6.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-06 BMatP= 7.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=3.51D-04 DE= 1.10D-04 OVMax= 2.65D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.29D-05 CP: 1.00D+00 E= -2856.97325931836 Delta-E= -0.000006032124 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97325931836 IErMin= 2 ErrMin= 2.58D-05 ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 7.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D+00 0.838D+00 Coeff: 0.162D+00 0.838D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.57D-06 MaxDP=3.58D-04 DE=-6.03D-06 OVMax= 3.91D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.57D-06 CP: 1.00D+00 1.00D+00 E= -2856.97325806038 Delta-E= 0.000001257975 Rises=F Damp=F DIIS: error= 4.33D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97325931836 IErMin= 2 ErrMin= 2.58D-05 ErrMax= 4.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-06 BMatP= 1.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-02 0.618D+00 0.385D+00 Coeff: -0.310D-02 0.618D+00 0.385D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=2.49D-04 DE= 1.26D-06 OVMax= 2.60D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.91D-07 CP: 1.00D+00 1.01D+00 3.90D-01 E= -2856.97326010979 Delta-E= -0.000002049406 Rises=F Damp=F DIIS: error= 6.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97326010979 IErMin= 4 ErrMin= 6.50D-06 ErrMax= 6.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-08 BMatP= 1.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-02 0.361D+00 0.236D+00 0.408D+00 Coeff: -0.536D-02 0.361D+00 0.236D+00 0.408D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.27D-07 MaxDP=2.45D-05 DE=-2.05D-06 OVMax= 2.25D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.38D-07 CP: 1.00D+00 1.01D+00 4.01D-01 5.44D-01 E= -2856.97326014055 Delta-E= -0.000000030766 Rises=F Damp=F DIIS: error= 6.66D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97326014055 IErMin= 5 ErrMin= 6.66D-07 ErrMax= 6.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 4.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-02 0.122D+00 0.812D-01 0.197D+00 0.602D+00 Coeff: -0.220D-02 0.122D+00 0.812D-01 0.197D+00 0.602D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.09D-08 MaxDP=3.55D-06 DE=-3.08D-08 OVMax= 5.11D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.06D-08 CP: 1.00D+00 1.01D+00 4.00D-01 5.62D-01 7.84D-01 E= -2856.97326014130 Delta-E= -0.000000000748 Rises=F Damp=F DIIS: error= 2.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97326014130 IErMin= 6 ErrMin= 2.68D-07 ErrMax= 2.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-03 0.308D-01 0.207D-01 0.655D-01 0.309D+00 0.575D+00 Coeff: -0.657D-03 0.308D-01 0.207D-01 0.655D-01 0.309D+00 0.575D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=1.51D-06 DE=-7.48D-10 OVMax= 2.54D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.00D+00 1.01D+00 4.00D-01 5.70D-01 8.28D-01 CP: 7.94D-01 E= -2856.97326014147 Delta-E= -0.000000000166 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97326014147 IErMin= 7 ErrMin= 1.81D-07 ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-11 BMatP= 1.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.628D-04-0.699D-03-0.348D-03 0.969D-02 0.102D+00 0.381D+00 Coeff-Com: 0.509D+00 Coeff: -0.628D-04-0.699D-03-0.348D-03 0.969D-02 0.102D+00 0.381D+00 Coeff: 0.509D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.61D-09 MaxDP=1.09D-06 DE=-1.66D-10 OVMax= 1.60D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.43D-09 CP: 1.00D+00 1.01D+00 4.00D-01 5.72D-01 8.36D-01 CP: 8.38D-01 5.89D-01 E= -2856.97326014186 Delta-E= -0.000000000387 Rises=F Damp=F DIIS: error= 6.38D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.97326014186 IErMin= 8 ErrMin= 6.38D-08 ErrMax= 6.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-12 BMatP= 3.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.417D-04-0.433D-02-0.283D-02-0.200D-02 0.278D-01 0.171D+00 Coeff-Com: 0.318D+00 0.493D+00 Coeff: 0.417D-04-0.433D-02-0.283D-02-0.200D-02 0.278D-01 0.171D+00 Coeff: 0.318D+00 0.493D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.40D-09 MaxDP=2.68D-07 DE=-3.87D-10 OVMax= 3.84D-07 SCF Done: E(RB3LYP) = -2856.97326014 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0086 KE= 2.832528817025D+03 PE=-2.223445302205D+04 EE= 8.773906074922D+03 Leave Link 502 at Sat Mar 29 15:31:47 2014, MaxMem= 1048576000 cpu: 1628.0 (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 Sat Mar 29 15:31:47 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 Sat Mar 29 15:31:47 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 Sat Mar 29 15:32:42 2014, MaxMem= 1048576000 cpu: 435.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.98266546D+00-7.34475363D-01 9.10587519D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146901 0.000405136 0.000057770 2 6 0.001482454 -0.001702357 -0.001433440 3 6 -0.000245992 0.000703657 0.000208756 4 6 0.000084172 0.000258602 -0.000315752 5 6 -0.000237916 -0.000449764 0.000059142 6 1 -0.000101959 -0.000289683 0.000273943 7 1 0.000175449 0.000009471 -0.000015693 8 1 0.000071282 -0.000115809 -0.000084805 9 1 -0.000158570 0.000343411 -0.000220081 10 8 -0.000728113 0.001411752 0.000886090 11 8 -0.000509668 -0.000172628 -0.000293810 12 8 0.000060032 -0.000309423 0.000165261 13 1 -0.000067212 -0.000032044 0.000171887 14 8 0.000238468 0.000063308 0.000165406 15 1 -0.000059189 0.000018953 -0.000005426 16 6 0.000229481 -0.000320889 0.000271258 17 8 -0.000884534 0.000320853 0.000323465 18 8 0.000337737 0.000325538 -0.000060674 19 6 0.000493830 -0.001090699 -0.000195291 20 1 0.000031397 0.000372833 0.000203853 21 1 -0.000461752 0.000408982 -0.000335550 22 1 -0.000100462 -0.000010189 -0.000081164 23 6 -0.000204840 -0.000596962 0.001083506 24 6 0.000253883 -0.000653433 0.000650442 25 6 -0.002408010 -0.000614776 -0.000234595 26 6 0.000346948 -0.000655210 0.000386432 27 6 0.000169427 0.000091192 -0.000671545 28 1 0.000137146 -0.000056004 -0.000557093 29 1 0.000404231 0.000503878 0.000606544 30 1 -0.000322933 -0.000281822 0.000097105 31 1 0.000340451 0.000198343 0.000031997 32 1 0.000199582 -0.000539724 -0.000042956 33 8 0.000622015 0.000608098 -0.000193559 34 8 -0.000800077 -0.000205064 -0.001102582 35 8 0.000285633 0.000894574 -0.000445105 36 1 0.000646989 0.000657575 -0.000484885 37 8 0.000554032 0.001089749 -0.000313229 38 1 -0.000608535 -0.000412793 0.000463557 39 6 -0.001195934 0.000711842 -0.000157016 40 8 0.000221491 -0.000232777 0.000323158 41 8 0.000639987 -0.000453604 -0.000398631 42 6 -0.000035523 0.000038592 0.000143316 43 1 0.000012618 0.000004984 -0.000109195 44 1 0.000054511 -0.000034766 -0.000025495 45 1 -0.000110329 -0.000049233 0.000046819 46 6 0.001956491 0.002496489 -0.002106621 47 6 0.003316821 0.000508140 -0.000385257 48 6 -0.001068995 -0.001125617 -0.000778307 49 6 0.000001186 -0.000651429 -0.000835121 50 6 0.002088540 0.001923268 0.001232208 51 1 -0.000200695 -0.000664562 0.000326968 52 1 -0.000168521 0.000199177 0.000228695 53 1 0.000424001 -0.000077217 -0.000198197 54 1 -0.000847845 0.000339379 -0.000015885 55 1 0.000126860 -0.000348923 -0.000063216 56 8 -0.001870764 -0.000455988 0.000553319 57 8 -0.001276097 -0.001104325 0.000660534 58 8 0.000402369 0.000312124 0.000373363 59 1 0.000006814 -0.000155488 -0.000295945 60 8 0.000915749 -0.001245057 0.001489875 61 1 -0.000597461 0.001039438 -0.000191340 62 6 -0.004029406 -0.002744945 0.002384206 63 8 0.001854104 0.000997531 0.000162032 64 8 0.000146294 0.000494648 -0.002404379 65 6 -0.000372401 -0.000102594 0.000029568 66 1 0.000518731 0.000184757 0.000469521 67 1 0.000158745 -0.000401881 0.000277505 68 1 -0.000062066 -0.000007104 0.000044982 69 6 -0.000751261 0.000471239 -0.000216527 70 6 -0.001617018 -0.001511701 0.002175002 71 6 0.002542184 0.001565206 0.000701469 72 6 -0.001246829 -0.000000308 0.001194678 73 6 0.000170482 -0.000124491 -0.000403435 74 1 0.000065939 0.000170795 -0.000538024 75 1 -0.000785991 0.000399720 0.000087231 76 1 0.000123604 -0.000347914 -0.000054738 77 1 -0.000156167 0.000354710 0.000257265 78 1 0.000338247 -0.000058343 -0.000426189 79 8 0.000238499 0.001112774 0.000796098 80 8 0.000639749 0.001854886 0.000793568 81 1 0.000911011 -0.000911720 -0.001617465 82 8 -0.000373819 -0.002167117 -0.003408722 83 1 -0.001849531 0.000029267 0.001518999 84 8 0.002030553 0.000586202 -0.000086384 85 1 -0.000612110 0.000121219 -0.000083622 86 6 0.001763616 -0.001628062 -0.000024888 87 8 -0.000633569 -0.000065470 -0.000298970 88 8 -0.000465879 0.000878717 -0.000409778 89 1 -0.000458963 -0.000301104 0.000243789 ------------------------------------------------------------------- Cartesian Forces: Max 0.004029406 RMS 0.000876053 Leave Link 716 at Sat Mar 29 15:32:42 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 0.003614391 RMS 0.000588794 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 = .58879D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 DE= -3.43D-04 DEPred=-4.08D-04 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 5.45D-01 DXNew= 2.0057D+00 1.6340D+00 Trust test= 8.40D-01 RLast= 5.45D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 0 0 0 0 -1 1 0 -1 0 0 1 0 -1 1 0 1 ITU= 0 Eigenvalues --- 0.00069 0.00339 0.00342 0.00489 0.00525 Eigenvalues --- 0.00537 0.00545 0.00571 0.00616 0.00639 Eigenvalues --- 0.00880 0.00997 0.01007 0.01083 0.01135 Eigenvalues --- 0.01227 0.01279 0.01316 0.01360 0.01369 Eigenvalues --- 0.01402 0.01411 0.01426 0.01475 0.01502 Eigenvalues --- 0.01527 0.01535 0.01569 0.01582 0.01601 Eigenvalues --- 0.01640 0.01791 0.01910 0.01944 0.02150 Eigenvalues --- 0.02208 0.02229 0.02312 0.02352 0.02576 Eigenvalues --- 0.02700 0.02966 0.03056 0.03111 0.03319 Eigenvalues --- 0.03649 0.03923 0.03995 0.04261 0.04356 Eigenvalues --- 0.04412 0.04437 0.04477 0.04555 0.04705 Eigenvalues --- 0.04734 0.04820 0.04885 0.04916 0.04941 Eigenvalues --- 0.04993 0.05035 0.05115 0.05283 0.05331 Eigenvalues --- 0.05389 0.05518 0.05556 0.05697 0.05707 Eigenvalues --- 0.05796 0.05928 0.06075 0.06172 0.06354 Eigenvalues --- 0.06372 0.06499 0.06639 0.06705 0.06784 Eigenvalues --- 0.06894 0.06929 0.07030 0.07213 0.07221 Eigenvalues --- 0.07282 0.07404 0.07474 0.07531 0.07728 Eigenvalues --- 0.08058 0.08214 0.08636 0.08939 0.09409 Eigenvalues --- 0.09587 0.09656 0.09743 0.10136 0.10240 Eigenvalues --- 0.10408 0.10650 0.10693 0.10778 0.10812 Eigenvalues --- 0.11443 0.11774 0.11997 0.12124 0.12877 Eigenvalues --- 0.13258 0.14756 0.15033 0.15520 0.15775 Eigenvalues --- 0.15902 0.15938 0.15961 0.15995 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16006 0.16019 0.16028 0.16039 0.16058 Eigenvalues --- 0.16109 0.16204 0.16558 0.16612 0.16735 Eigenvalues --- 0.17208 0.17455 0.17631 0.17753 0.18667 Eigenvalues --- 0.18943 0.19351 0.19495 0.19561 0.19768 Eigenvalues --- 0.20174 0.20551 0.20758 0.21201 0.21296 Eigenvalues --- 0.22331 0.22881 0.23501 0.23930 0.24346 Eigenvalues --- 0.24522 0.24841 0.24968 0.25001 0.25038 Eigenvalues --- 0.25112 0.25177 0.25364 0.25619 0.25701 Eigenvalues --- 0.26273 0.26542 0.26588 0.26900 0.27138 Eigenvalues --- 0.27453 0.27625 0.27790 0.27888 0.27979 Eigenvalues --- 0.28120 0.28486 0.29606 0.30305 0.30447 Eigenvalues --- 0.30501 0.30609 0.30634 0.30705 0.30737 Eigenvalues --- 0.30759 0.30817 0.30893 0.30935 0.30978 Eigenvalues --- 0.31040 0.31077 0.31127 0.31145 0.31162 Eigenvalues --- 0.31198 0.31269 0.31491 0.31576 0.31594 Eigenvalues --- 0.31737 0.31778 0.31846 0.31882 0.31914 Eigenvalues --- 0.31939 0.31947 0.32266 0.33114 0.33346 Eigenvalues --- 0.33539 0.33841 0.34652 0.36477 0.37306 Eigenvalues --- 0.38228 0.38971 0.39669 0.40560 0.40761 Eigenvalues --- 0.40852 0.41031 0.41123 0.41815 0.42060 Eigenvalues --- 0.42157 0.42333 0.42427 0.42666 0.43018 Eigenvalues --- 0.43479 0.43699 0.43783 0.44093 0.44437 Eigenvalues --- 0.44609 0.44954 0.45625 0.46824 0.47128 Eigenvalues --- 0.52154 0.52574 0.52656 0.52952 0.53191 Eigenvalues --- 0.53380 0.53576 0.53651 0.53721 0.53835 Eigenvalues --- 0.53957 0.54024 0.54084 0.54289 0.54388 Eigenvalues --- 0.62341 0.75282 0.89083 0.89627 0.89912 Eigenvalues --- 0.90580 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.40609545D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.22D-04 SmlDif= 1.00D-05 RMS Error= 0.1492634392D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.96073 -0.30612 -0.13784 0.01829 0.46495 Iteration 1 RMS(Cart)= 0.05653936 RMS(Int)= 0.00148777 Iteration 2 RMS(Cart)= 0.00168083 RMS(Int)= 0.00003546 Iteration 3 RMS(Cart)= 0.00001434 RMS(Int)= 0.00003394 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003394 ITry= 1 IFail=0 DXMaxC= 2.28D-01 DCOld= 1.00D+10 DXMaxT= 1.63D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53902 0.00021 -0.00014 0.00068 0.00054 2.53956 R2 2.58881 0.00069 0.00105 -0.00005 0.00100 2.58981 R3 2.85204 0.00021 0.00035 0.00040 0.00075 2.85279 R4 2.89187 -0.00043 -0.00139 0.00111 -0.00028 2.89159 R5 2.07156 -0.00040 -0.00073 0.00051 -0.00022 2.07134 R6 2.75797 0.00219 0.00597 -0.00115 0.00481 2.76278 R7 2.61302 -0.00009 -0.00188 0.00043 -0.00145 2.61157 R8 2.90982 -0.00053 -0.00083 0.00034 -0.00050 2.90933 R9 2.06448 -0.00004 0.00008 0.00009 0.00017 2.06465 R10 2.67319 -0.00045 -0.00102 0.00014 -0.00088 2.67231 R11 2.84491 -0.00019 -0.00035 0.00043 0.00008 2.84500 R12 2.07866 -0.00009 -0.00023 0.00023 0.00000 2.07867 R13 2.70888 -0.00006 0.00021 -0.00085 -0.00064 2.70824 R14 2.05058 -0.00010 -0.00012 0.00018 0.00006 2.05064 R15 2.72329 0.00057 0.00063 -0.00055 0.00007 2.72336 R16 1.83491 0.00011 0.00013 0.00003 0.00016 1.83506 R17 1.83311 0.00004 0.00007 -0.00007 0.00000 1.83311 R18 2.54276 -0.00064 -0.00022 -0.00023 -0.00045 2.54231 R19 2.28867 -0.00019 -0.00031 0.00055 0.00024 2.28891 R20 2.72306 0.00008 0.00043 0.00057 0.00100 2.72406 R21 2.06891 -0.00042 -0.00096 0.00027 -0.00070 2.06821 R22 2.06223 -0.00011 -0.00002 0.00002 0.00000 2.06222 R23 2.06412 -0.00009 -0.00025 0.00028 0.00004 2.06415 R24 2.89530 0.00019 0.00100 -0.00242 -0.00142 2.89387 R25 2.08175 -0.00025 -0.00023 0.00056 0.00034 2.08209 R26 2.69654 0.00020 -0.00026 0.00105 0.00079 2.69733 R27 2.87846 0.00024 0.00113 -0.00166 -0.00052 2.87794 R28 2.91091 0.00108 0.00286 0.00117 0.00403 2.91494 R29 2.07463 -0.00010 -0.00050 0.00083 0.00033 2.07496 R30 2.66520 -0.00049 -0.00070 0.00012 -0.00058 2.66462 R31 2.66669 0.00049 0.00096 -0.00324 -0.00228 2.66441 R32 2.90603 0.00029 0.00018 0.00075 0.00093 2.90696 R33 2.08154 -0.00054 -0.00112 0.00002 -0.00110 2.08043 R34 2.67356 0.00137 0.00150 0.00082 0.00232 2.67588 R35 2.90921 0.00034 -0.00057 0.00097 0.00040 2.90961 R36 2.06942 -0.00009 0.00006 0.00013 0.00019 2.06961 R37 2.66985 0.00052 0.00051 0.00157 0.00208 2.67192 R38 2.06812 -0.00020 -0.00038 0.00022 -0.00017 2.06795 R39 2.68805 0.00064 0.00277 -0.00242 0.00034 2.68839 R40 1.83763 0.00091 0.00096 -0.00017 0.00080 1.83843 R41 1.83930 0.00018 0.00043 -0.00017 0.00026 1.83956 R42 2.52701 -0.00012 -0.00070 0.00136 0.00067 2.52768 R43 2.29635 -0.00049 -0.00026 0.00007 -0.00020 2.29615 R44 2.72263 0.00004 0.00006 0.00009 0.00015 2.72278 R45 2.06556 -0.00008 -0.00014 0.00017 0.00003 2.06559 R46 2.06498 -0.00005 -0.00011 0.00025 0.00015 2.06513 R47 2.05952 -0.00009 -0.00018 0.00030 0.00012 2.05965 R48 2.93373 -0.00056 -0.00034 -0.00147 -0.00180 2.93193 R49 2.07057 -0.00039 -0.00069 0.00033 -0.00037 2.07020 R50 2.71060 0.00101 -0.00056 0.00313 0.00258 2.71318 R51 2.87833 -0.00084 -0.00124 -0.00216 -0.00340 2.87493 R52 2.93436 0.00042 0.00186 0.00218 0.00402 2.93839 R53 2.06452 0.00013 -0.00014 0.00118 0.00104 2.06556 R54 2.69959 0.00131 0.00149 0.00115 0.00261 2.70219 R55 2.66149 -0.00170 -0.00218 -0.00275 -0.00492 2.65657 R56 2.90580 -0.00035 -0.00126 0.00055 -0.00069 2.90511 R57 2.07612 -0.00015 -0.00033 0.00033 0.00000 2.07612 R58 2.66928 0.00010 0.00005 -0.00020 -0.00015 2.66913 R59 2.93365 0.00159 0.00084 0.00116 0.00201 2.93566 R60 2.06447 -0.00004 0.00027 0.00005 0.00032 2.06479 R61 2.68618 0.00106 0.00293 -0.00072 0.00222 2.68840 R62 2.06704 0.00007 -0.00018 0.00105 0.00088 2.06792 R63 2.70644 -0.00003 -0.00070 -0.00117 -0.00187 2.70457 R64 1.84240 0.00006 0.00002 0.00081 0.00083 1.84324 R65 1.83613 0.00041 -0.00027 0.00115 0.00088 1.83702 R66 2.51501 0.00122 -0.00002 0.00246 0.00244 2.51746 R67 2.29812 0.00197 0.00161 -0.00009 0.00152 2.29964 R68 2.73750 -0.00016 -0.00023 -0.00084 -0.00107 2.73643 R69 2.06310 0.00007 0.00019 -0.00003 0.00016 2.06325 R70 2.06465 -0.00019 -0.00035 0.00113 0.00078 2.06543 R71 2.05885 0.00003 0.00010 0.00030 0.00040 2.05925 R72 2.91896 -0.00005 -0.00059 0.00340 0.00276 2.92172 R73 2.07251 -0.00036 -0.00045 -0.00003 -0.00048 2.07203 R74 2.70076 0.00035 0.00067 -0.00065 -0.00003 2.70073 R75 2.91974 0.00090 0.00131 0.00138 0.00268 2.92242 R76 2.92394 -0.00061 0.00127 -0.00436 -0.00304 2.92090 R77 2.07130 0.00008 -0.00035 0.00128 0.00093 2.07223 R78 2.75433 -0.00050 -0.00162 0.00206 0.00042 2.75474 R79 2.58575 0.00190 0.00321 0.00007 0.00329 2.58904 R80 2.91499 -0.00005 -0.00065 -0.00016 -0.00074 2.91426 R81 2.07113 0.00083 0.00034 0.00385 0.00419 2.07532 R82 2.71397 -0.00361 -0.00285 -0.00631 -0.00917 2.70480 R83 2.90441 0.00064 0.00159 -0.00268 -0.00109 2.90332 R84 2.06941 0.00013 0.00031 0.00049 0.00080 2.07021 R85 2.67646 -0.00108 -0.00307 0.00107 -0.00199 2.67447 R86 2.07062 -0.00011 -0.00018 0.00039 0.00021 2.07082 R87 1.85331 -0.00149 -0.00144 -0.00112 -0.00256 1.85076 R88 1.82561 0.00178 0.00134 0.00188 0.00321 1.82883 R89 1.84669 0.00056 0.00020 0.00116 0.00136 1.84804 R90 2.52795 -0.00070 -0.00026 -0.00127 -0.00153 2.52642 R91 2.28918 -0.00030 -0.00030 0.00086 0.00057 2.28975 R92 1.86021 -0.00039 -0.00049 0.00025 -0.00024 1.85997 A1 2.15755 -0.00017 -0.00014 -0.00096 -0.00110 2.15645 A2 2.10468 -0.00030 0.00062 -0.00126 -0.00063 2.10404 A3 2.01901 0.00048 -0.00034 0.00227 0.00194 2.02095 A4 1.92397 0.00005 0.00068 -0.00174 -0.00105 1.92292 A5 1.90536 -0.00046 -0.00238 -0.00097 -0.00336 1.90200 A6 1.92480 -0.00065 0.00015 0.00083 0.00099 1.92579 A7 1.88016 0.00001 -0.00088 0.00182 0.00093 1.88109 A8 1.96098 0.00012 0.00219 -0.00075 0.00144 1.96243 A9 1.86648 0.00095 0.00002 0.00090 0.00093 1.86741 A10 1.88915 0.00036 0.00109 -0.00228 -0.00119 1.88796 A11 1.89581 -0.00026 -0.00151 0.00103 -0.00048 1.89533 A12 1.96240 -0.00009 -0.00038 0.00051 0.00013 1.96253 A13 1.90285 -0.00026 -0.00204 0.00079 -0.00125 1.90160 A14 1.95072 -0.00005 0.00038 0.00098 0.00136 1.95208 A15 1.86151 0.00028 0.00231 -0.00094 0.00136 1.86287 A16 1.92246 0.00037 0.00082 -0.00077 0.00004 1.92249 A17 1.87513 -0.00003 -0.00056 0.00217 0.00161 1.87674 A18 1.86133 -0.00034 -0.00109 -0.00077 -0.00186 1.85948 A19 1.90994 -0.00009 0.00108 0.00001 0.00109 1.91103 A20 1.96769 -0.00007 -0.00108 -0.00004 -0.00111 1.96658 A21 1.92465 0.00017 0.00080 -0.00050 0.00030 1.92495 A22 2.13179 0.00006 -0.00042 0.00049 0.00008 2.13187 A23 2.05191 0.00008 0.00101 -0.00110 -0.00009 2.05182 A24 2.09890 -0.00014 -0.00055 0.00060 0.00005 2.09894 A25 2.01611 -0.00019 0.00031 -0.00123 -0.00093 2.01517 A26 2.05664 0.00151 0.00159 -0.00220 -0.00061 2.05603 A27 1.88488 -0.00027 -0.00057 -0.00070 -0.00127 1.88361 A28 1.88762 -0.00006 -0.00021 0.00045 0.00024 1.88786 A29 2.09108 -0.00012 -0.00056 0.00143 0.00085 2.09193 A30 2.09949 0.00020 0.00061 -0.00095 -0.00036 2.09913 A31 2.09230 -0.00008 -0.00005 -0.00072 -0.00079 2.09152 A32 2.15938 -0.00132 -0.00269 -0.00057 -0.00326 2.15613 A33 1.94279 0.00018 0.00122 -0.00045 0.00077 1.94356 A34 1.93661 -0.00104 -0.00354 -0.00134 -0.00489 1.93172 A35 1.83120 0.00009 0.00052 -0.00035 0.00017 1.83137 A36 1.92254 0.00031 0.00076 0.00176 0.00252 1.92506 A37 1.90405 0.00005 0.00020 0.00002 0.00022 1.90427 A38 1.92461 0.00042 0.00088 0.00027 0.00115 1.92575 A39 1.88860 0.00037 0.00366 -0.00097 0.00268 1.89129 A40 1.94197 -0.00033 -0.00094 -0.00164 -0.00257 1.93940 A41 1.95059 0.00015 -0.00179 0.00166 -0.00013 1.95046 A42 1.91092 -0.00009 -0.00070 0.00033 -0.00037 1.91056 A43 1.85585 -0.00014 -0.00034 0.00164 0.00129 1.85714 A44 1.91347 0.00005 0.00019 -0.00088 -0.00069 1.91278 A45 1.92675 -0.00026 0.00015 0.00089 0.00103 1.92779 A46 1.95673 -0.00019 0.00119 0.00114 0.00234 1.95907 A47 1.87541 0.00133 0.00549 -0.00419 0.00131 1.87673 A48 1.82898 -0.00012 -0.00230 -0.00095 -0.00325 1.82574 A49 1.91901 -0.00066 -0.00417 0.00213 -0.00203 1.91698 A50 1.95743 -0.00019 -0.00082 0.00123 0.00044 1.95788 A51 1.92640 -0.00009 0.00013 -0.00221 -0.00208 1.92432 A52 1.85212 0.00047 0.00137 0.00215 0.00352 1.85564 A53 1.96032 -0.00058 -0.00014 -0.00046 -0.00059 1.95974 A54 1.88932 -0.00020 -0.00005 0.00091 0.00087 1.89019 A55 1.89498 0.00093 0.00194 0.00064 0.00257 1.89755 A56 1.93953 -0.00056 -0.00331 -0.00102 -0.00433 1.93520 A57 1.92008 -0.00039 -0.00213 0.00073 -0.00140 1.91868 A58 1.87698 0.00043 0.00293 -0.00072 0.00222 1.87920 A59 1.96854 -0.00030 -0.00077 0.00100 0.00022 1.96876 A60 1.90301 -0.00009 -0.00182 0.00052 -0.00132 1.90169 A61 1.94239 0.00056 0.00141 -0.00042 0.00099 1.94339 A62 1.84941 -0.00019 0.00050 -0.00119 -0.00069 1.84872 A63 1.90672 -0.00034 -0.00139 0.00017 -0.00121 1.90550 A64 1.88335 0.00004 0.00047 0.00158 0.00204 1.88539 A65 1.91955 0.00031 0.00057 0.00028 0.00085 1.92041 A66 1.91656 0.00034 0.00268 -0.00097 0.00171 1.91826 A67 1.91527 -0.00018 -0.00067 0.00000 -0.00066 1.91461 A68 1.92209 -0.00017 -0.00163 -0.00104 -0.00267 1.91942 A69 1.97208 0.00030 0.00140 -0.00027 0.00113 1.97320 A70 2.03702 -0.00244 -0.00266 0.00440 0.00174 2.03876 A71 1.90308 0.00074 0.00306 0.00091 0.00397 1.90704 A72 1.86916 0.00058 0.00324 -0.00055 0.00269 1.87184 A73 1.96764 -0.00010 0.00026 -0.00063 -0.00037 1.96727 A74 2.14162 0.00074 0.00041 0.00103 0.00144 2.14306 A75 2.17267 -0.00066 -0.00083 -0.00056 -0.00139 2.17128 A76 2.01338 -0.00029 -0.00048 -0.00048 -0.00097 2.01242 A77 1.92649 0.00007 0.00014 0.00011 0.00026 1.92675 A78 1.92554 0.00003 0.00026 -0.00017 0.00009 1.92563 A79 1.83797 0.00011 0.00031 -0.00026 0.00005 1.83802 A80 1.90484 -0.00002 -0.00002 0.00016 0.00014 1.90498 A81 1.93464 -0.00009 -0.00037 0.00021 -0.00016 1.93448 A82 1.93389 -0.00009 -0.00031 -0.00007 -0.00039 1.93350 A83 1.89931 -0.00023 -0.00009 0.00280 0.00271 1.90202 A84 1.92130 0.00037 -0.00215 -0.00185 -0.00402 1.91728 A85 1.91332 -0.00093 -0.00326 -0.00400 -0.00724 1.90608 A86 1.91085 -0.00022 0.00114 -0.00239 -0.00123 1.90962 A87 1.87734 0.00118 0.00412 0.00336 0.00749 1.88482 A88 1.94078 -0.00015 0.00035 0.00222 0.00255 1.94333 A89 1.93927 0.00000 -0.00175 0.00169 -0.00004 1.93923 A90 1.95956 -0.00077 -0.00033 -0.00274 -0.00316 1.95640 A91 1.90004 -0.00087 -0.00104 0.00073 -0.00028 1.89976 A92 1.82051 0.00021 0.00061 0.00065 0.00129 1.82180 A93 1.92989 0.00018 0.00075 0.00019 0.00094 1.93083 A94 1.91385 0.00134 0.00189 -0.00055 0.00136 1.91521 A95 1.90137 0.00031 0.00048 -0.00169 -0.00124 1.90013 A96 1.87886 -0.00017 -0.00054 0.00094 0.00043 1.87929 A97 1.96465 -0.00018 -0.00002 -0.00139 -0.00142 1.96323 A98 1.90000 -0.00010 -0.00139 0.00014 -0.00125 1.89875 A99 1.88040 -0.00005 0.00097 -0.00025 0.00074 1.88114 A100 1.93758 0.00020 0.00044 0.00221 0.00265 1.94023 A101 1.91485 0.00074 0.00169 -0.00263 -0.00094 1.91391 A102 1.91372 -0.00065 -0.00152 -0.00122 -0.00275 1.91098 A103 1.92432 -0.00037 -0.00418 0.00481 0.00064 1.92496 A104 1.90379 0.00002 0.00003 0.00310 0.00316 1.90695 A105 1.95962 -0.00029 -0.00011 -0.00298 -0.00310 1.95652 A106 1.84608 0.00051 0.00410 -0.00100 0.00311 1.84920 A107 1.87808 0.00056 0.00464 -0.00445 0.00017 1.87826 A108 1.93351 0.00089 -0.00287 0.00464 0.00184 1.93535 A109 1.93476 -0.00133 -0.00550 -0.00172 -0.00719 1.92757 A110 1.91394 -0.00073 0.00194 -0.00219 -0.00030 1.91364 A111 1.89228 0.00034 0.00235 0.00080 0.00315 1.89543 A112 1.91052 0.00026 -0.00039 0.00269 0.00234 1.91287 A113 1.95228 0.00045 0.00146 -0.00579 -0.00441 1.94787 A114 2.04734 0.00246 0.00367 -0.00045 0.00321 2.05056 A115 1.86321 0.00044 0.00109 0.00171 0.00280 1.86601 A116 1.87700 -0.00054 -0.00102 -0.00231 -0.00333 1.87367 A117 1.98261 -0.00134 -0.00051 0.00179 0.00126 1.98387 A118 2.11830 -0.00084 -0.00363 -0.00085 -0.00449 2.11380 A119 2.18142 0.00223 0.00413 -0.00002 0.00409 2.18551 A120 2.01659 0.00300 0.00443 -0.00159 0.00283 2.01943 A121 1.92517 0.00036 0.00103 0.00135 0.00239 1.92755 A122 1.90188 -0.00036 -0.00090 -0.00166 -0.00255 1.89933 A123 1.83745 -0.00018 -0.00096 0.00122 0.00026 1.83771 A124 1.91665 0.00061 0.00313 -0.00158 0.00155 1.91820 A125 1.94199 -0.00033 -0.00199 0.00075 -0.00124 1.94076 A126 1.93908 -0.00013 -0.00051 0.00001 -0.00049 1.93859 A127 1.88367 0.00040 0.00178 0.00087 0.00265 1.88632 A128 1.98417 -0.00025 -0.00228 -0.00091 -0.00318 1.98099 A129 1.96281 -0.00039 0.00230 0.00167 0.00397 1.96678 A130 1.83900 -0.00022 -0.00193 -0.00081 -0.00274 1.83625 A131 1.86994 -0.00024 -0.00105 -0.00238 -0.00342 1.86652 A132 1.91617 0.00070 0.00095 0.00124 0.00218 1.91836 A133 1.92146 -0.00003 0.00511 -0.00904 -0.00390 1.91757 A134 1.89896 0.00006 0.00101 -0.00094 0.00023 1.89919 A135 1.95660 0.00117 -0.00103 0.01352 0.01242 1.96903 A136 1.88620 0.00014 0.00277 -0.00614 -0.00332 1.88289 A137 1.90396 -0.00047 -0.00368 0.00036 -0.00333 1.90063 A138 1.89517 -0.00091 -0.00428 0.00169 -0.00267 1.89249 A139 1.95618 0.00013 -0.00048 -0.00193 -0.00233 1.95385 A140 1.88065 0.00035 0.00363 0.00174 0.00540 1.88605 A141 1.85965 0.00026 0.01065 -0.01107 -0.00046 1.85919 A142 1.91450 -0.00026 -0.00401 0.00142 -0.00259 1.91191 A143 1.92957 -0.00037 -0.01006 0.01271 0.00263 1.93220 A144 1.92207 -0.00009 0.00054 -0.00352 -0.00256 1.91951 A145 1.94126 -0.00005 -0.00244 0.00004 -0.00225 1.93900 A146 1.85648 0.00036 0.00150 0.00082 0.00231 1.85879 A147 1.96233 -0.00086 0.00041 -0.00541 -0.00507 1.95726 A148 1.88104 -0.00042 -0.00012 -0.00261 -0.00277 1.87827 A149 1.96564 0.00115 0.00126 0.00486 0.00607 1.97170 A150 1.84935 -0.00022 -0.00050 0.00226 0.00180 1.85115 A151 1.89336 -0.00138 -0.00203 0.00059 -0.00144 1.89192 A152 1.94028 0.00142 0.00186 -0.00425 -0.00241 1.93787 A153 1.90191 0.00001 0.00066 0.00248 0.00314 1.90505 A154 1.91353 -0.00005 -0.00115 -0.00186 -0.00298 1.91055 A155 1.89932 0.00045 0.00269 0.00296 0.00561 1.90493 A156 1.91484 -0.00047 -0.00196 0.00025 -0.00171 1.91313 A157 1.98041 0.00032 0.00242 -0.00427 -0.00180 1.97861 A158 1.83459 0.00154 -0.00096 0.01380 0.01284 1.84743 A159 1.90475 -0.00188 -0.00353 -0.00953 -0.01306 1.89169 A160 1.89018 0.00053 0.00083 0.00042 0.00125 1.89144 A161 1.97847 0.00053 0.00012 0.00067 0.00063 1.97911 A162 2.15748 0.00002 0.00095 0.00107 0.00187 2.15935 A163 2.14665 -0.00053 -0.00116 -0.00074 -0.00205 2.14460 A164 1.86269 -0.00084 -0.00229 0.00062 -0.00167 1.86102 D1 0.00034 -0.00001 0.00020 0.00100 0.00120 0.00153 D2 -3.10457 0.00006 -0.00130 0.00147 0.00018 -3.10439 D3 3.07191 0.00008 0.00310 0.00196 0.00505 3.07696 D4 -0.03300 0.00015 0.00160 0.00243 0.00403 -0.02896 D5 -0.30135 -0.00016 -0.00049 -0.00364 -0.00412 -0.30547 D6 2.90712 -0.00023 -0.00328 -0.00443 -0.00772 2.89940 D7 2.71151 -0.00018 -0.03356 0.03426 0.00070 2.71221 D8 -0.45673 -0.00022 -0.03398 0.02398 -0.01000 -0.46673 D9 -0.49477 -0.00011 -0.03088 0.03503 0.00415 -0.49062 D10 2.62018 -0.00015 -0.03130 0.02475 -0.00655 2.61363 D11 0.95428 -0.00016 -0.00209 -0.00461 -0.00669 0.94758 D12 -1.10949 0.00009 0.00057 -0.00485 -0.00427 -1.11377 D13 3.11769 -0.00003 -0.00108 -0.00465 -0.00572 3.11197 D14 -1.10771 0.00008 0.00001 -0.00521 -0.00519 -1.11290 D15 3.11171 0.00033 0.00268 -0.00545 -0.00277 3.10894 D16 1.05571 0.00021 0.00103 -0.00525 -0.00422 1.05149 D17 3.12965 -0.00042 0.00131 -0.00621 -0.00490 3.12475 D18 1.06588 -0.00017 0.00397 -0.00645 -0.00248 1.06341 D19 -0.99012 -0.00029 0.00232 -0.00625 -0.00393 -0.99404 D20 0.85569 0.00000 -0.00011 0.00594 0.00583 0.86152 D21 -1.23357 0.00019 0.00091 0.00752 0.00844 -1.22512 D22 2.93805 -0.00048 -0.00121 0.00691 0.00570 2.94376 D23 -2.80991 0.00018 0.00051 0.00783 0.00833 -2.80158 D24 -0.65591 -0.00014 0.00309 0.00565 0.00874 -0.64717 D25 1.40351 0.00053 0.00326 0.00801 0.01127 1.41479 D26 0.80250 0.00017 0.00167 0.00194 0.00360 0.80611 D27 2.88159 0.00025 0.00309 0.00280 0.00590 2.88748 D28 -1.33810 0.00026 0.00319 0.00292 0.00610 -1.33200 D29 2.86178 -0.00008 -0.00066 0.00232 0.00166 2.86345 D30 -1.34232 0.00000 0.00077 0.00319 0.00396 -1.33836 D31 0.72117 0.00000 0.00086 0.00330 0.00416 0.72534 D32 -1.36790 0.00007 0.00112 0.00224 0.00337 -1.36454 D33 0.71118 0.00015 0.00254 0.00311 0.00566 0.71684 D34 2.77468 0.00015 0.00264 0.00323 0.00586 2.78054 D35 -0.90163 -0.00021 0.00878 -0.01492 -0.00614 -0.90777 D36 1.22722 0.00016 0.01021 -0.01680 -0.00659 1.22063 D37 -2.97782 -0.00001 0.00937 -0.01587 -0.00649 -2.98431 D38 -0.27771 0.00029 0.00009 -0.00067 -0.00058 -0.27829 D39 2.82623 0.00022 0.00165 -0.00119 0.00046 2.82670 D40 -2.33543 0.00016 -0.00037 -0.00286 -0.00323 -2.33865 D41 0.76852 0.00010 0.00120 -0.00338 -0.00218 0.76633 D42 1.79905 0.00007 -0.00144 -0.00219 -0.00363 1.79542 D43 -1.38019 0.00000 0.00013 -0.00271 -0.00259 -1.38278 D44 2.84456 0.00013 0.00789 -0.01440 -0.00652 2.83804 D45 0.73258 -0.00006 0.00825 -0.01291 -0.00466 0.72792 D46 -1.40792 -0.00001 0.00703 -0.01253 -0.00550 -1.41341 D47 2.08220 -0.00043 0.01284 -0.01545 -0.00261 2.07960 D48 -2.11800 -0.00019 0.01554 -0.01559 -0.00005 -2.11806 D49 -0.02095 -0.00019 0.01418 -0.01573 -0.00156 -0.02251 D50 -0.42880 0.00043 0.01572 -0.00684 0.00888 -0.41992 D51 2.73933 0.00046 0.01612 0.00341 0.01953 2.75886 D52 -0.52375 0.00003 -0.00738 0.01328 0.00590 -0.51785 D53 1.62402 -0.00019 -0.00807 0.01427 0.00620 1.63022 D54 -2.58083 -0.00017 -0.00854 0.01369 0.00515 -2.57568 D55 -3.11192 -0.00006 0.00241 -0.00349 -0.00108 -3.11300 D56 1.10896 -0.00011 0.00110 -0.00494 -0.00385 1.10512 D57 -1.00614 -0.00001 0.00184 -0.00304 -0.00120 -1.00734 D58 1.07121 0.00001 0.00148 -0.00227 -0.00078 1.07043 D59 -0.99109 -0.00003 0.00017 -0.00372 -0.00355 -0.99464 D60 -3.10620 0.00007 0.00092 -0.00182 -0.00090 -3.10710 D61 -1.07429 0.00008 0.00320 -0.00114 0.00207 -1.07222 D62 -3.13660 0.00003 0.00189 -0.00259 -0.00069 -3.13729 D63 1.03148 0.00013 0.00263 -0.00068 0.00195 1.03343 D64 1.05741 0.00007 -0.00375 0.00241 -0.00135 1.05606 D65 -1.02942 -0.00012 -0.00726 0.00443 -0.00283 -1.03225 D66 -3.05911 0.00007 -0.00656 0.00277 -0.00378 -3.06290 D67 2.68847 0.00002 -0.00367 0.01647 0.01280 2.70126 D68 -0.50466 -0.00043 -0.00649 0.01294 0.00645 -0.49821 D69 -1.53737 0.00046 -0.00044 0.01719 0.01675 -1.52062 D70 1.55269 0.00002 -0.00326 0.01366 0.01040 1.56309 D71 0.52684 0.00030 -0.00136 0.01804 0.01668 0.54352 D72 -2.66629 -0.00014 -0.00418 0.01451 0.01033 -2.65596 D73 2.97536 -0.00018 -0.00292 -0.00155 -0.00447 2.97089 D74 0.93211 -0.00016 -0.00371 -0.00270 -0.00641 0.92571 D75 -1.19045 0.00056 -0.00045 -0.00260 -0.00305 -1.19350 D76 0.94328 0.00026 -0.00089 -0.00164 -0.00253 0.94075 D77 -1.09996 0.00027 -0.00168 -0.00279 -0.00447 -1.10444 D78 3.06065 0.00099 0.00158 -0.00269 -0.00111 3.05954 D79 -1.21516 -0.00032 -0.00455 -0.00100 -0.00554 -1.22069 D80 3.02478 -0.00030 -0.00533 -0.00216 -0.00748 3.01731 D81 0.90222 0.00042 -0.00207 -0.00205 -0.00412 0.89810 D82 -1.03082 -0.00024 0.00284 -0.00045 0.00239 -1.02843 D83 -3.12100 0.00025 0.00344 -0.00154 0.00190 -3.11910 D84 1.08095 0.00122 0.01026 -0.00417 0.00610 1.08705 D85 -2.79960 0.00125 0.01512 0.01058 0.02569 -2.77391 D86 -0.70201 0.00136 0.01618 0.01036 0.02656 -0.67545 D87 1.32557 0.00068 0.01026 0.01127 0.02153 1.34710 D88 -0.89281 -0.00012 -0.00004 0.00013 0.00009 -0.89271 D89 1.17769 -0.00020 -0.00172 0.00074 -0.00097 1.17672 D90 -3.07276 -0.00034 0.00030 -0.00061 -0.00030 -3.07306 D91 1.12727 0.00028 0.00165 0.00202 0.00367 1.13093 D92 -3.08542 0.00020 -0.00003 0.00263 0.00260 -3.08282 D93 -1.05269 0.00006 0.00199 0.00128 0.00327 -1.04941 D94 -3.04855 0.00004 -0.00125 0.00171 0.00046 -3.04809 D95 -0.97805 -0.00004 -0.00293 0.00231 -0.00061 -0.97866 D96 1.05468 -0.00018 -0.00091 0.00097 0.00007 1.05474 D97 0.54478 0.00007 0.01241 -0.01905 -0.00664 0.53814 D98 2.68006 0.00023 0.01384 -0.02170 -0.00786 2.67220 D99 -1.52708 0.00024 0.01301 -0.02079 -0.00778 -1.53485 D100 -1.15663 0.00048 0.00162 0.00322 0.00484 -1.15178 D101 0.92010 0.00029 0.00175 0.00381 0.00557 0.92566 D102 3.03110 0.00018 0.00160 0.00253 0.00413 3.03523 D103 3.07212 0.00024 0.00038 0.00336 0.00375 3.07587 D104 -1.13434 0.00005 0.00051 0.00395 0.00447 -1.12987 D105 0.97666 -0.00006 0.00036 0.00267 0.00303 0.97970 D106 1.03826 0.00021 0.00006 0.00475 0.00482 1.04308 D107 3.11499 0.00002 0.00020 0.00534 0.00554 3.12053 D108 -1.05720 -0.00009 0.00005 0.00406 0.00410 -1.05309 D109 1.31375 0.00028 0.02039 0.00175 0.02214 1.33590 D110 -0.85399 0.00059 0.02271 0.00036 0.02306 -0.83093 D111 -2.92037 0.00052 0.02384 0.00068 0.02452 -2.89584 D112 2.33717 0.00030 -0.00399 -0.00447 -0.00843 2.32873 D113 -1.85395 0.00027 -0.00045 -0.00719 -0.00761 -1.86156 D114 0.27070 0.00031 -0.00646 -0.00178 -0.00829 0.26241 D115 3.10500 -0.00020 -0.00167 -0.00164 -0.00331 3.10169 D116 0.01601 0.00020 0.00116 0.00191 0.00307 0.01908 D117 -1.06311 -0.00003 -0.00298 0.00235 -0.00063 -1.06374 D118 1.04357 0.00000 -0.00274 0.00251 -0.00023 1.04334 D119 3.13112 -0.00003 -0.00280 0.00219 -0.00061 3.13051 D120 -2.58571 0.00086 -0.00116 0.00879 0.00761 -2.57810 D121 1.59303 -0.00012 -0.00167 0.00712 0.00545 1.59849 D122 -0.49209 -0.00022 -0.00375 0.00466 0.00089 -0.49120 D123 1.60329 0.00106 -0.00122 0.01109 0.00988 1.61316 D124 -0.50115 0.00007 -0.00172 0.00943 0.00772 -0.49344 D125 -2.58628 -0.00002 -0.00381 0.00696 0.00316 -2.58312 D126 -0.53690 0.00162 0.00190 0.01218 0.01405 -0.52284 D127 -2.64134 0.00064 0.00139 0.01051 0.01190 -2.62944 D128 1.55672 0.00054 -0.00070 0.00805 0.00734 1.56406 D129 1.24234 0.00027 0.00067 0.00920 0.00984 1.25218 D130 -0.84484 0.00047 0.00139 0.00838 0.00974 -0.83511 D131 -2.91691 -0.00075 -0.00468 0.00437 -0.00033 -2.91725 D132 2.02251 0.00110 0.02609 -0.01615 0.00995 2.03246 D133 -1.07676 -0.00020 0.00857 -0.03887 -0.03031 -1.10707 D134 -2.19815 0.00098 0.02653 -0.01307 0.01347 -2.18469 D135 0.98577 -0.00031 0.00902 -0.03579 -0.02679 0.95898 D136 -0.10607 0.00136 0.03077 -0.01257 0.01823 -0.08784 D137 3.07785 0.00007 0.01326 -0.03529 -0.02203 3.05583 D138 1.60431 0.00016 0.00217 0.01428 0.01643 1.62074 D139 -0.45338 0.00020 0.00386 0.01450 0.01836 -0.43502 D140 -2.59434 0.00019 0.00370 0.01195 0.01564 -2.57870 D141 -0.42703 0.00039 0.00275 0.01411 0.01685 -0.41018 D142 -2.48471 0.00044 0.00444 0.01434 0.01877 -2.46594 D143 1.65752 0.00043 0.00428 0.01178 0.01606 1.67357 D144 -2.54945 -0.00020 0.00130 0.01609 0.01739 -2.53206 D145 1.67604 -0.00015 0.00300 0.01632 0.01931 1.69536 D146 -0.46491 -0.00017 0.00283 0.01376 0.01660 -0.44832 D147 -0.71917 -0.00011 -0.00231 -0.01997 -0.02227 -0.74144 D148 -2.82070 0.00018 -0.00039 -0.02094 -0.02133 -2.84203 D149 1.39535 -0.00079 -0.00253 -0.02125 -0.02379 1.37156 D150 -2.36962 0.00036 0.00382 -0.00808 -0.00430 -2.37392 D151 -0.23452 -0.00010 0.00144 -0.00537 -0.00394 -0.23845 D152 1.76353 0.00102 0.00370 -0.00480 -0.00106 1.76247 D153 1.08860 0.00007 -0.00466 0.00485 0.00016 1.08876 D154 -3.10409 0.00015 -0.00452 0.00629 0.00176 -3.10233 D155 -1.07835 0.00018 -0.00283 0.00715 0.00429 -1.07406 D156 3.13290 -0.00002 -0.00581 0.00511 -0.00073 3.13218 D157 -1.05979 0.00006 -0.00567 0.00655 0.00087 -1.05892 D158 0.96595 0.00009 -0.00399 0.00741 0.00341 0.96936 D159 -1.04758 0.00013 -0.00551 0.00770 0.00217 -1.04542 D160 1.04291 0.00022 -0.00537 0.00914 0.00377 1.04668 D161 3.06864 0.00024 -0.00369 0.01000 0.00630 3.07495 D162 1.10316 -0.00002 0.00897 0.00439 0.01339 1.11654 D163 -3.08334 0.00022 0.01021 0.00127 0.01147 -3.07187 D164 -1.00445 0.00019 0.00937 0.00257 0.01194 -0.99252 D165 -2.67121 -0.00078 -0.00184 -0.01144 -0.01330 -2.68452 D166 -0.60074 0.00000 0.00333 -0.01545 -0.01214 -0.61289 D167 1.47315 0.00013 0.00713 -0.01417 -0.00706 1.46610 D168 1.51542 -0.00044 -0.00103 -0.01027 -0.01130 1.50412 D169 -2.69730 0.00033 0.00414 -0.01427 -0.01014 -2.70744 D170 -0.62340 0.00046 0.00794 -0.01299 -0.00506 -0.62846 D171 -0.52497 -0.00092 -0.00606 -0.00923 -0.01529 -0.54026 D172 1.54550 -0.00014 -0.00089 -0.01323 -0.01414 1.53137 D173 -2.66379 -0.00001 0.00290 -0.01195 -0.00905 -2.67284 D174 1.36008 0.00103 0.07581 -0.06090 0.01488 1.37496 D175 -0.78082 0.00055 0.07671 -0.05891 0.01780 -0.76302 D176 -2.85544 0.00036 0.07412 -0.06041 0.01374 -2.84171 D177 2.71092 -0.00042 -0.00036 -0.00143 -0.00182 2.70910 D178 -1.46696 -0.00050 -0.00196 -0.00598 -0.00791 -1.47487 D179 0.64557 -0.00018 -0.00279 -0.00672 -0.00951 0.63606 D180 -3.02699 -0.00054 0.00042 -0.00651 -0.00605 -3.03304 D181 0.07049 0.00072 0.01878 0.01715 0.03589 0.10638 D182 -0.87187 -0.00061 -0.03299 0.00414 -0.02885 -0.90072 D183 1.23341 0.00013 -0.02905 0.00198 -0.02708 1.20633 D184 -2.96857 -0.00031 -0.03062 0.00182 -0.02880 -2.99737 D185 -2.60672 0.00055 0.00209 -0.00989 -0.00779 -2.61451 D186 1.55466 -0.00030 0.00178 -0.00392 -0.00214 1.55252 D187 -0.53974 0.00003 0.00323 -0.00491 -0.00167 -0.54140 D188 1.64333 0.00071 0.00465 -0.00894 -0.00428 1.63905 D189 -0.47847 -0.00014 0.00433 -0.00296 0.00137 -0.47710 D190 -2.57286 0.00018 0.00578 -0.00395 0.00184 -2.57102 D191 -0.54788 0.00028 0.00331 -0.01128 -0.00797 -0.55584 D192 -2.66969 -0.00057 0.00300 -0.00531 -0.00231 -2.67200 D193 1.51911 -0.00024 0.00445 -0.00630 -0.00184 1.51727 D194 -0.61914 0.00022 -0.00708 0.00006 -0.00702 -0.62616 D195 -2.67823 0.00001 -0.00679 0.00001 -0.00677 -2.68500 D196 1.59664 0.00008 -0.00500 0.00261 -0.00238 1.59426 D197 2.44453 -0.00035 0.00731 -0.01375 -0.00643 2.43810 D198 -0.73281 0.00043 -0.00424 0.01691 0.01268 -0.72013 D199 -1.77171 -0.00024 0.01015 -0.01323 -0.00309 -1.77480 D200 1.33412 0.00054 -0.00140 0.01742 0.01603 1.35015 D201 0.21680 -0.00027 0.00780 -0.01482 -0.00704 0.20977 D202 -2.96055 0.00051 -0.00375 0.01583 0.01208 -2.94847 D203 1.48501 0.00013 0.02432 -0.02302 0.00130 1.48631 D204 -0.62297 0.00014 0.02720 -0.02475 0.00238 -0.62059 D205 -2.68539 -0.00008 0.01855 -0.01575 0.00286 -2.68253 D206 -0.57901 -0.00006 0.01718 -0.00974 0.00744 -0.57157 D207 -2.68699 -0.00005 0.02006 -0.01147 0.00852 -2.67847 D208 1.53378 -0.00026 0.01141 -0.00247 0.00900 1.54278 D209 -2.67535 0.00030 0.02248 -0.01972 0.00275 -2.67260 D210 1.49986 0.00031 0.02536 -0.02145 0.00383 1.50369 D211 -0.56256 0.00010 0.01671 -0.01245 0.00431 -0.55825 D212 1.19066 0.00005 -0.00344 0.00794 0.00456 1.19522 D213 -0.89546 -0.00003 -0.01189 0.02285 0.01100 -0.88446 D214 -2.95855 0.00095 -0.00668 0.02491 0.01824 -2.94031 D215 0.49737 0.00062 0.05382 -0.03916 0.01469 0.51206 D216 2.63021 0.00104 0.05704 -0.04138 0.01568 2.64588 D217 -1.60117 0.00042 0.05599 -0.04757 0.00837 -1.59280 D218 -0.46698 0.00017 -0.01787 0.00365 -0.01425 -0.48123 D219 1.57666 -0.00015 -0.01843 0.00103 -0.01740 1.55926 D220 -2.68979 -0.00064 -0.01791 0.00141 -0.01652 -2.70630 D221 1.62129 0.00052 -0.01631 0.00555 -0.01070 1.61059 D222 -2.61825 0.00020 -0.01687 0.00292 -0.01385 -2.63210 D223 -0.60151 -0.00029 -0.01634 0.00331 -0.01297 -0.61449 D224 -2.53892 0.00000 -0.02420 0.01037 -0.01391 -2.55283 D225 -0.49528 -0.00032 -0.02476 0.00774 -0.01706 -0.51234 D226 1.52146 -0.00081 -0.02423 0.00812 -0.01618 1.50528 D227 2.56609 0.00084 -0.18433 0.35502 0.17045 2.73654 D228 -1.58739 0.00095 -0.18447 0.35314 0.16886 -1.41853 D229 0.53111 0.00033 -0.19536 0.36096 0.16564 0.69675 D230 -1.07715 0.00075 0.01031 0.00564 0.01598 -1.06116 D231 1.01623 -0.00011 0.00820 0.00247 0.01074 1.02697 D232 3.10112 0.00013 0.00959 0.00511 0.01474 3.11585 D233 -3.10577 0.00059 0.00991 0.00618 0.01607 -3.08970 D234 -1.01240 -0.00026 0.00780 0.00301 0.01083 -1.00157 D235 1.07249 -0.00003 0.00919 0.00564 0.01482 1.08731 D236 1.14386 0.00047 0.00987 0.00230 0.01217 1.15603 D237 -3.04595 -0.00038 0.00777 -0.00088 0.00693 -3.03903 D238 -0.96106 -0.00015 0.00915 0.00176 0.01092 -0.95014 D239 1.07911 0.00013 -0.00992 0.03001 0.02012 1.09924 D240 -1.13066 -0.00004 -0.00797 0.03041 0.02240 -1.10827 D241 3.10015 -0.00001 -0.00821 0.02954 0.02133 3.12148 D242 -0.02023 0.00034 -0.00678 0.01594 0.00916 -0.01107 D243 -3.12632 -0.00045 0.00466 -0.01454 -0.00986 -3.13618 Item Value Threshold Converged? Maximum Force 0.003614 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.228152 0.001800 NO RMS Displacement 0.056424 0.001200 NO Predicted change in Energy=-5.273101D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 15:32:42 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 -7.393617 0.823401 0.682937 2 6 0 -5.537528 -0.109390 -0.510027 3 6 0 -6.403403 -0.063897 -1.770816 4 6 0 -7.830726 -0.496456 -1.388907 5 6 0 -8.267143 0.207618 -0.131780 6 1 0 -5.999657 -0.773844 -2.496531 7 1 0 -8.495775 -0.213194 -2.218024 8 1 0 -9.319396 0.260846 0.128005 9 1 0 -5.600935 -1.099176 -0.043385 10 8 0 -6.043884 0.870043 0.450053 11 8 0 -4.236981 0.251344 -0.807213 12 8 0 -6.386930 1.206612 -2.391536 13 1 0 -6.605490 1.871121 -1.718005 14 8 0 -7.799452 -1.921652 -1.241528 15 1 0 -8.586587 -2.191492 -0.742953 16 6 0 -7.878743 1.589278 1.890029 17 8 0 -7.058861 1.772814 2.940757 18 8 0 -8.989450 2.072301 1.900787 19 6 0 -5.945315 0.908574 3.242516 20 1 0 -6.132207 -0.115275 2.903957 21 1 0 -5.026879 1.293254 2.795983 22 1 0 -5.870006 0.916695 4.332190 23 6 0 -2.202108 -1.046858 -0.593064 24 6 0 -0.856070 0.773458 -1.283519 25 6 0 -1.750702 1.806421 -0.567991 26 6 0 -2.495812 1.144642 0.603853 27 6 0 -3.203759 -0.134346 0.120461 28 1 0 -1.435516 -1.357146 0.134951 29 1 0 -2.495242 2.136644 -1.308690 30 1 0 -1.751868 0.875030 1.361019 31 1 0 -3.642859 -0.663143 0.971979 32 1 0 -0.459273 1.191504 -2.218098 33 8 0 -1.576597 -0.370723 -1.683455 34 8 0 0.206191 0.455959 -0.412460 35 8 0 -1.009765 2.906561 -0.072211 36 1 0 -0.242490 3.063100 -0.649471 37 8 0 -3.400213 2.022897 1.244086 38 1 0 -4.184482 2.096880 0.672196 39 6 0 -2.861005 -2.324866 -1.094949 40 8 0 -2.215981 -2.864474 -2.135101 41 8 0 -3.830230 -2.821052 -0.555686 42 6 0 -2.762984 -4.105080 -2.622631 43 1 0 -2.734180 -4.867698 -1.840087 44 1 0 -3.796928 -3.962835 -2.946632 45 1 0 -2.129751 -4.388152 -3.463350 46 6 0 2.599758 0.650660 -0.410397 47 6 0 3.745128 -1.271452 0.371652 48 6 0 2.966231 -2.042401 -0.731415 49 6 0 1.490190 -1.614803 -0.688872 50 6 0 1.376362 -0.097579 -1.002538 51 1 0 3.387296 0.702966 -1.170121 52 1 0 3.031057 -3.114081 -0.498394 53 1 0 0.925219 -2.180226 -1.433833 54 1 0 1.365925 0.053420 -2.086315 55 1 0 3.787665 -1.847851 1.299397 56 8 0 3.092206 -0.053690 0.739722 57 8 0 5.040480 -0.992379 -0.097866 58 8 0 3.456484 -1.771857 -2.028123 59 1 0 4.372231 -2.106139 -2.060759 60 8 0 0.916819 -1.945509 0.570405 61 1 0 1.203021 -1.268105 1.206176 62 6 0 2.193139 2.073262 -0.056330 63 8 0 2.271638 2.343505 1.245789 64 8 0 1.833956 2.856835 -0.915333 65 6 0 1.762855 3.637422 1.650491 66 1 0 2.206667 4.428671 1.043002 67 1 0 0.676375 3.642063 1.531587 68 1 0 2.042762 3.741347 2.698497 69 6 0 7.409714 -1.458845 -0.028875 70 6 0 7.366509 0.916729 -0.447029 71 6 0 6.676953 1.268170 0.890921 72 6 0 6.343036 0.008529 1.715574 73 6 0 6.130843 -1.209417 0.803427 74 1 0 8.065357 -2.123807 0.545762 75 1 0 5.751782 1.814616 0.663941 76 1 0 7.218747 -0.194680 2.341652 77 1 0 5.921414 -2.094614 1.414504 78 1 0 6.610058 0.690727 -1.208073 79 8 0 8.180799 -0.277340 -0.256865 80 8 0 8.173921 1.922623 -0.908899 81 1 0 8.494355 2.395130 -0.113135 82 8 0 7.582640 2.115453 1.605427 83 1 0 7.073989 2.638932 2.240901 84 8 0 5.265713 0.224954 2.607491 85 1 0 4.466561 0.428576 2.081883 86 6 0 7.118083 -2.165115 -1.373394 87 8 0 7.839803 -1.686496 -2.391928 88 8 0 6.328368 -3.075679 -1.497506 89 1 0 8.398359 -0.963376 -2.026049 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1305952 0.0232552 0.0212127 Leave Link 202 at Sat Mar 29 15:32:42 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 7773.0660529240 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 Sat Mar 29 15:32:43 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= 9.92D-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= 704 704 704 704 704 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 15:32:45 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 Sat Mar 29 15:32:45 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= 0.001101 0.005918 -0.005721 Rot= 1.000000 0.000572 -0.000119 -0.000136 Ang= 0.07 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= -2856.87374231139 Leave Link 401 at Sat Mar 29 15:32:51 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= 660000000 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= -2856.96149704267 DIIS: error= 1.68D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96149704267 IErMin= 1 ErrMin= 1.68D-03 ErrMax= 1.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-03 BMatP= 7.17D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.68D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.386 Goal= None Shift= 0.000 GapD= 1.386 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.76D-04 MaxDP=2.39D-02 OVMax= 2.07D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.76D-04 CP: 1.00D+00 E= -2856.97385124940 Delta-E= -0.012354206727 Rises=F Damp=F DIIS: error= 2.89D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97385124940 IErMin= 2 ErrMin= 2.89D-04 ErrMax= 2.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-04 BMatP= 7.17D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.89D-03 Coeff-Com: -0.415D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.414D-01 0.104D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.73D-05 MaxDP=4.40D-03 DE=-1.24D-02 OVMax= 4.60D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.49D-05 CP: 1.00D+00 1.07D+00 E= -2856.97387588591 Delta-E= -0.000024636511 Rises=F Damp=F DIIS: error= 4.75D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97387588591 IErMin= 2 ErrMin= 2.89D-04 ErrMax= 4.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-04 BMatP= 1.60D-04 IDIUse=3 WtCom= 3.15D-01 WtEn= 6.85D-01 Coeff-Com: -0.436D-01 0.602D+00 0.442D+00 Coeff-En: 0.000D+00 0.456D+00 0.544D+00 Coeff: -0.137D-01 0.502D+00 0.512D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.23D-05 MaxDP=2.97D-03 DE=-2.46D-05 OVMax= 2.33D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.16D-05 CP: 1.00D+00 1.09D+00 4.62D-01 E= -2856.97403391847 Delta-E= -0.000158032557 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97403391847 IErMin= 4 ErrMin= 1.66D-04 ErrMax= 1.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-05 BMatP= 1.60D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: -0.174D-01 0.184D+00 0.309D+00 0.524D+00 Coeff-En: 0.000D+00 0.000D+00 0.128D+00 0.872D+00 Coeff: -0.173D-01 0.184D+00 0.309D+00 0.525D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.96D-06 MaxDP=7.37D-04 DE=-1.58D-04 OVMax= 1.25D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.97398329732 Delta-E= 0.000050621153 Rises=F Damp=F DIIS: error= 6.72D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97398329732 IErMin= 1 ErrMin= 6.72D-05 ErrMax= 6.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-06 BMatP= 9.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.96D-06 MaxDP=7.37D-04 DE= 5.06D-05 OVMax= 1.09D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 E= -2856.97398346036 Delta-E= -0.000000163043 Rises=F Damp=F DIIS: error= 8.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97398346036 IErMin= 1 ErrMin= 6.72D-05 ErrMax= 8.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 9.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.516D+00 0.484D+00 Coeff: 0.516D+00 0.484D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.99D-06 MaxDP=5.23D-04 DE=-1.63D-07 OVMax= 1.18D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.90D-06 CP: 1.00D+00 9.62D-01 E= -2856.97398887712 Delta-E= -0.000005416761 Rises=F Damp=F DIIS: error= 5.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97398887712 IErMin= 3 ErrMin= 5.01D-05 ErrMax= 5.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-06 BMatP= 9.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-01 0.365D+00 0.622D+00 Coeff: 0.127D-01 0.365D+00 0.622D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=2.14D-04 DE=-5.42D-06 OVMax= 4.05D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.48D-07 CP: 1.00D+00 9.84D-01 6.39D-01 E= -2856.97399152708 Delta-E= -0.000002649958 Rises=F Damp=F DIIS: error= 7.94D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97399152708 IErMin= 4 ErrMin= 7.94D-06 ErrMax= 7.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 3.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-02 0.211D+00 0.380D+00 0.414D+00 Coeff: -0.509D-02 0.211D+00 0.380D+00 0.414D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.39D-07 MaxDP=4.41D-05 DE=-2.65D-06 OVMax= 6.70D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.72D-07 CP: 1.00D+00 9.85D-01 6.43D-01 4.62D-01 E= -2856.97399163650 Delta-E= -0.000000109419 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97399163650 IErMin= 5 ErrMin= 2.27D-06 ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-09 BMatP= 1.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-02 0.117D+00 0.212D+00 0.254D+00 0.422D+00 Coeff: -0.350D-02 0.117D+00 0.212D+00 0.254D+00 0.422D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=8.67D-08 MaxDP=1.19D-05 DE=-1.09D-07 OVMax= 2.25D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.36D-08 CP: 1.00D+00 9.85D-01 6.45D-01 4.67D-01 6.61D-01 E= -2856.97399163990 Delta-E= -0.000000003400 Rises=F Damp=F DIIS: error= 5.11D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97399163990 IErMin= 6 ErrMin= 5.11D-07 ErrMax= 5.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-10 BMatP= 4.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.989D-03 0.284D-01 0.519D-01 0.684D-01 0.211D+00 0.641D+00 Coeff: -0.989D-03 0.284D-01 0.519D-01 0.684D-01 0.211D+00 0.641D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=3.31D-06 DE=-3.40D-09 OVMax= 4.97D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.01D-08 CP: 1.00D+00 9.85D-01 6.45D-01 4.68D-01 7.01D-01 CP: 8.30D-01 E= -2856.97399164009 Delta-E= -0.000000000189 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97399164009 IErMin= 7 ErrMin= 2.01D-07 ErrMax= 2.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-11 BMatP= 2.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-03 0.112D-02 0.216D-02 0.658D-02 0.703D-01 0.395D+00 Coeff-Com: 0.525D+00 Coeff: -0.126D-03 0.112D-02 0.216D-02 0.658D-02 0.703D-01 0.395D+00 Coeff: 0.525D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=9.80D-09 MaxDP=1.02D-06 DE=-1.89D-10 OVMax= 1.52D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.23D-09 CP: 1.00D+00 9.85D-01 6.45D-01 4.70D-01 7.12D-01 CP: 8.82D-01 6.85D-01 E= -2856.97399164034 Delta-E= -0.000000000251 Rises=F Damp=F DIIS: error= 5.16D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.97399164034 IErMin= 8 ErrMin= 5.16D-08 ErrMax= 5.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-12 BMatP= 6.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D-04-0.260D-02-0.471D-02-0.404D-02 0.163D-01 0.154D+00 Coeff-Com: 0.295D+00 0.546D+00 Coeff: 0.384D-04-0.260D-02-0.471D-02-0.404D-02 0.163D-01 0.154D+00 Coeff: 0.295D+00 0.546D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.19D-09 MaxDP=3.11D-07 DE=-2.51D-10 OVMax= 4.49D-07 SCF Done: E(RB3LYP) = -2856.97399164 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0086 KE= 2.832511582233D+03 PE=-2.223842867139D+04 EE= 8.775877044588D+03 Leave Link 502 at Sat Mar 29 15:36:02 2014, MaxMem= 1048576000 cpu: 1524.0 (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 Sat Mar 29 15:36:03 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 Sat Mar 29 15:36:03 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 Sat Mar 29 15:36:57 2014, MaxMem= 1048576000 cpu: 435.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.97245357D+00-8.74347147D-01 9.84766676D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199884 -0.000307385 0.000055611 2 6 0.000581198 -0.001151394 -0.001373385 3 6 -0.000092867 0.000454021 0.000086940 4 6 0.000092652 0.000434848 -0.000220080 5 6 -0.000118446 -0.000146470 0.000208611 6 1 -0.000076200 -0.000146971 0.000215844 7 1 0.000197697 0.000053055 0.000009690 8 1 0.000082624 -0.000162629 -0.000055828 9 1 -0.000075331 0.000481119 -0.000022393 10 8 -0.000364062 0.000871499 0.000651724 11 8 -0.000298862 -0.000086118 0.000191772 12 8 -0.000041088 -0.000256967 0.000150206 13 1 0.000024259 0.000033517 0.000064580 14 8 0.000034755 -0.000248698 0.000150737 15 1 -0.000068641 -0.000009853 -0.000039327 16 6 0.000467163 0.001475367 -0.000413087 17 8 -0.000924765 -0.000573307 0.000223070 18 8 0.000171803 -0.000381328 0.000071748 19 6 0.000293955 -0.000300753 0.000200957 20 1 0.000117733 0.000288445 0.000173304 21 1 -0.000207532 -0.000376016 0.000064313 22 1 -0.000025109 0.000028485 -0.000077513 23 6 0.000385726 0.000128034 0.000437065 24 6 -0.000064859 0.000250690 -0.000284950 25 6 -0.001303903 -0.000331999 -0.000067875 26 6 -0.000042209 -0.000150629 0.000057468 27 6 0.000014506 0.000193864 0.000054252 28 1 0.000128179 -0.000067515 -0.000527066 29 1 0.000218068 0.000039937 0.000348836 30 1 -0.000199701 -0.000163748 -0.000048031 31 1 0.000074027 0.000113793 0.000051664 32 1 -0.000081059 -0.000175972 0.000155091 33 8 0.000259405 0.000106034 0.000107882 34 8 -0.000561216 -0.000576946 0.000286979 35 8 -0.000622468 0.000026158 -0.000204103 36 1 0.000421353 0.000552687 -0.000421439 37 8 0.000632102 0.000640872 -0.000523389 38 1 -0.000304394 -0.000218449 -0.000007867 39 6 -0.000497293 -0.000325572 -0.000194232 40 8 -0.000055367 0.000104763 0.000405067 41 8 0.000386680 -0.000153090 -0.000279990 42 6 -0.000009712 0.000045061 -0.000024982 43 1 0.000014650 0.000053096 -0.000094274 44 1 0.000102547 -0.000049008 0.000013593 45 1 -0.000108793 -0.000019093 0.000084524 46 6 0.000006367 0.000532815 -0.000929409 47 6 0.001776189 -0.000141147 -0.000356921 48 6 -0.000526229 -0.000517360 -0.000133631 49 6 -0.000522728 0.000010848 -0.000529411 50 6 0.001367529 0.000628372 -0.000381040 51 1 -0.000329172 0.000079399 0.000414811 52 1 -0.000036363 0.000180177 0.000050943 53 1 0.000066755 0.000222949 -0.000020242 54 1 -0.000173541 -0.000101914 0.000202376 55 1 -0.000086789 0.000015758 -0.000176779 56 8 -0.000698954 -0.000182139 0.000667639 57 8 -0.000636919 -0.001452800 0.000102827 58 8 0.000268758 -0.000152028 0.000296777 59 1 -0.000306949 0.000084977 -0.000096800 60 8 0.000929727 -0.000890930 0.000755052 61 1 -0.000576656 0.000435036 -0.000340500 62 6 0.002176935 0.000318054 0.002099819 63 8 0.000239886 -0.000211743 -0.001464613 64 8 -0.001410798 -0.000187805 -0.000742895 65 6 -0.001164686 0.000161819 0.000178241 66 1 0.000561638 0.000002579 0.000237951 67 1 0.000475489 0.000019327 0.000262683 68 1 0.000078378 -0.000077936 -0.000122581 69 6 -0.000100155 -0.000419808 0.000316324 70 6 -0.001532239 -0.001515537 0.000907445 71 6 0.002404871 0.001971505 -0.000118851 72 6 -0.000422957 -0.000386451 0.000377567 73 6 0.000329563 -0.000089159 -0.000286963 74 1 -0.000169063 0.000011194 0.000016194 75 1 -0.000029155 -0.000446101 -0.000326153 76 1 -0.000136838 -0.000011683 0.000040396 77 1 -0.000055874 0.000000149 -0.000224922 78 1 0.000674806 0.000452070 -0.000266927 79 8 0.000053101 0.000737593 0.000504031 80 8 0.000021269 0.001623757 0.001485940 81 1 0.000096927 -0.001045351 -0.001241908 82 8 -0.000728866 -0.000450562 -0.002193170 83 1 -0.000339883 -0.000370232 0.001191700 84 8 0.000774263 0.000230510 0.000226550 85 1 -0.000076991 0.000446930 -0.000059192 86 6 -0.000985053 0.000151623 -0.000425548 87 8 0.000341196 -0.000087480 0.000035796 88 8 0.000220644 0.000509340 0.000404819 89 1 -0.000174754 -0.000084050 0.000020856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002404871 RMS 0.000562854 Leave Link 716 at Sat Mar 29 15:36:57 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 0.002256066 RMS 0.000461029 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 = .46103D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 DE= -7.31D-04 DEPred=-5.27D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 2.7480D+00 1.0190D+00 Trust test= 1.39D+00 RLast= 3.40D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 0 0 0 0 -1 1 0 -1 0 0 1 0 -1 1 0 ITU= 1 0 Eigenvalues --- 0.00064 0.00316 0.00345 0.00488 0.00526 Eigenvalues --- 0.00538 0.00553 0.00563 0.00597 0.00640 Eigenvalues --- 0.00724 0.00915 0.01003 0.01080 0.01115 Eigenvalues --- 0.01222 0.01279 0.01323 0.01364 0.01370 Eigenvalues --- 0.01401 0.01411 0.01442 0.01495 0.01518 Eigenvalues --- 0.01529 0.01547 0.01569 0.01582 0.01604 Eigenvalues --- 0.01627 0.01795 0.01937 0.01949 0.02188 Eigenvalues --- 0.02208 0.02251 0.02307 0.02454 0.02609 Eigenvalues --- 0.02954 0.03055 0.03114 0.03120 0.03324 Eigenvalues --- 0.03660 0.03931 0.03989 0.04270 0.04355 Eigenvalues --- 0.04424 0.04470 0.04485 0.04559 0.04743 Eigenvalues --- 0.04750 0.04834 0.04882 0.04913 0.04941 Eigenvalues --- 0.05008 0.05067 0.05111 0.05280 0.05341 Eigenvalues --- 0.05381 0.05495 0.05520 0.05578 0.05699 Eigenvalues --- 0.05796 0.05910 0.06057 0.06179 0.06367 Eigenvalues --- 0.06406 0.06421 0.06625 0.06722 0.06777 Eigenvalues --- 0.06891 0.06932 0.07013 0.07203 0.07248 Eigenvalues --- 0.07273 0.07335 0.07479 0.07541 0.07734 Eigenvalues --- 0.08071 0.08261 0.08637 0.08840 0.09401 Eigenvalues --- 0.09552 0.09645 0.09773 0.10153 0.10237 Eigenvalues --- 0.10335 0.10627 0.10693 0.10786 0.10832 Eigenvalues --- 0.11436 0.11771 0.11990 0.12164 0.12919 Eigenvalues --- 0.13245 0.14736 0.15058 0.15566 0.15772 Eigenvalues --- 0.15831 0.15936 0.15963 0.15990 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16011 0.16026 0.16041 0.16098 Eigenvalues --- 0.16169 0.16208 0.16547 0.16668 0.16738 Eigenvalues --- 0.17203 0.17457 0.17601 0.18024 0.18603 Eigenvalues --- 0.18916 0.19301 0.19372 0.19543 0.19729 Eigenvalues --- 0.20182 0.20575 0.20780 0.21256 0.21337 Eigenvalues --- 0.22283 0.22781 0.23525 0.23876 0.24373 Eigenvalues --- 0.24564 0.24832 0.24971 0.25002 0.25036 Eigenvalues --- 0.25088 0.25198 0.25345 0.25627 0.25692 Eigenvalues --- 0.26254 0.26468 0.26633 0.27079 0.27228 Eigenvalues --- 0.27425 0.27506 0.27668 0.27880 0.28002 Eigenvalues --- 0.28111 0.28806 0.29084 0.30118 0.30426 Eigenvalues --- 0.30499 0.30609 0.30672 0.30706 0.30740 Eigenvalues --- 0.30766 0.30796 0.30926 0.30935 0.30939 Eigenvalues --- 0.30984 0.31073 0.31103 0.31145 0.31161 Eigenvalues --- 0.31231 0.31236 0.31471 0.31567 0.31582 Eigenvalues --- 0.31698 0.31778 0.31845 0.31883 0.31917 Eigenvalues --- 0.31938 0.31947 0.32298 0.32659 0.33298 Eigenvalues --- 0.33510 0.33701 0.34447 0.35808 0.37052 Eigenvalues --- 0.38223 0.38590 0.39671 0.40533 0.40704 Eigenvalues --- 0.40833 0.40884 0.41099 0.41771 0.41991 Eigenvalues --- 0.42115 0.42294 0.42438 0.42478 0.43004 Eigenvalues --- 0.43356 0.43570 0.43726 0.44028 0.44099 Eigenvalues --- 0.44533 0.44946 0.45212 0.46129 0.46947 Eigenvalues --- 0.52101 0.52501 0.52822 0.52880 0.53163 Eigenvalues --- 0.53464 0.53583 0.53650 0.53719 0.53905 Eigenvalues --- 0.53951 0.54021 0.54076 0.54254 0.54387 Eigenvalues --- 0.62686 0.75626 0.89053 0.89611 0.89837 Eigenvalues --- 0.90285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.63678612D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.38D-04 SmlDif= 1.00D-05 RMS Error= 0.1777992154D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.84687 -0.03894 -0.31151 -0.25895 0.76253 Iteration 1 RMS(Cart)= 0.07361957 RMS(Int)= 0.00104095 Iteration 2 RMS(Cart)= 0.00180476 RMS(Int)= 0.00003662 Iteration 3 RMS(Cart)= 0.00000614 RMS(Int)= 0.00003637 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003637 ITry= 1 IFail=0 DXMaxC= 3.20D-01 DCOld= 1.00D+10 DXMaxT= 1.63D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53956 0.00006 -0.00028 0.00054 0.00026 2.53981 R2 2.58981 0.00058 0.00114 -0.00064 0.00050 2.59032 R3 2.85279 0.00031 0.00056 -0.00069 -0.00013 2.85266 R4 2.89159 -0.00033 -0.00171 0.00068 -0.00103 2.89056 R5 2.07134 -0.00044 -0.00094 -0.00065 -0.00159 2.06975 R6 2.76278 0.00140 0.00698 -0.00181 0.00517 2.76795 R7 2.61157 0.00013 -0.00227 0.00068 -0.00159 2.60997 R8 2.90933 -0.00048 -0.00107 -0.00012 -0.00119 2.90814 R9 2.06465 -0.00008 0.00009 -0.00041 -0.00032 2.06433 R10 2.67231 -0.00029 -0.00124 0.00024 -0.00100 2.67132 R11 2.84500 -0.00017 -0.00021 -0.00013 -0.00033 2.84466 R12 2.07867 -0.00011 -0.00025 -0.00039 -0.00064 2.07802 R13 2.70824 0.00027 0.00040 0.00031 0.00070 2.70894 R14 2.05064 -0.00010 -0.00016 -0.00020 -0.00035 2.05029 R15 2.72336 0.00010 0.00057 -0.00026 0.00031 2.72367 R16 1.83506 0.00006 0.00011 0.00012 0.00023 1.83530 R17 1.83311 0.00004 0.00008 0.00004 0.00012 1.83322 R18 2.54231 -0.00013 0.00011 -0.00106 -0.00095 2.54136 R19 2.28891 -0.00031 -0.00051 0.00005 -0.00046 2.28845 R20 2.72406 0.00043 0.00028 0.00112 0.00140 2.72546 R21 2.06821 -0.00034 -0.00092 -0.00047 -0.00138 2.06683 R22 2.06222 -0.00033 -0.00032 0.00008 -0.00025 2.06198 R23 2.06415 -0.00008 -0.00044 -0.00026 -0.00070 2.06345 R24 2.89387 0.00046 0.00145 -0.00039 0.00106 2.89493 R25 2.08209 -0.00024 -0.00033 -0.00084 -0.00117 2.08091 R26 2.69733 -0.00018 -0.00049 0.00050 0.00001 2.69734 R27 2.87794 0.00039 0.00159 -0.00076 0.00083 2.87876 R28 2.91494 0.00067 0.00242 0.00069 0.00311 2.91804 R29 2.07496 -0.00023 -0.00077 0.00004 -0.00072 2.07423 R30 2.66462 -0.00030 -0.00070 -0.00015 -0.00085 2.66377 R31 2.66441 0.00135 0.00171 -0.00077 0.00094 2.66535 R32 2.90696 -0.00014 -0.00001 -0.00084 -0.00085 2.90611 R33 2.08043 -0.00037 -0.00123 -0.00101 -0.00223 2.07820 R34 2.67588 0.00013 0.00103 0.00103 0.00206 2.67794 R35 2.90961 -0.00003 -0.00092 0.00099 0.00007 2.90967 R36 2.06961 -0.00013 0.00007 -0.00052 -0.00045 2.06916 R37 2.67192 -0.00019 0.00021 0.00052 0.00074 2.67266 R38 2.06795 -0.00004 -0.00036 0.00003 -0.00033 2.06762 R39 2.68839 0.00120 0.00360 -0.00115 0.00245 2.69084 R40 1.83843 0.00067 0.00102 0.00058 0.00159 1.84002 R41 1.83956 0.00023 0.00051 -0.00012 0.00039 1.83995 R42 2.52768 -0.00038 -0.00087 0.00043 -0.00045 2.52723 R43 2.29615 -0.00037 -0.00032 -0.00017 -0.00049 2.29567 R44 2.72278 -0.00002 0.00003 -0.00006 -0.00003 2.72275 R45 2.06559 -0.00011 -0.00018 -0.00035 -0.00053 2.06507 R46 2.06513 -0.00011 -0.00018 -0.00026 -0.00044 2.06469 R47 2.05965 -0.00012 -0.00024 -0.00028 -0.00052 2.05913 R48 2.93193 0.00109 -0.00064 0.00207 0.00143 2.93337 R49 2.07020 -0.00052 -0.00067 -0.00141 -0.00207 2.06813 R50 2.71318 0.00097 -0.00127 0.00474 0.00348 2.71666 R51 2.87493 -0.00013 -0.00059 -0.00042 -0.00102 2.87391 R52 2.93839 -0.00001 0.00178 0.00125 0.00302 2.94141 R53 2.06556 -0.00016 -0.00040 0.00052 0.00012 2.06568 R54 2.70219 0.00074 0.00123 0.00180 0.00301 2.70520 R55 2.65657 -0.00065 -0.00209 -0.00272 -0.00481 2.65176 R56 2.90511 -0.00029 -0.00179 -0.00087 -0.00264 2.90247 R57 2.07612 -0.00017 -0.00040 -0.00016 -0.00056 2.07556 R58 2.66913 -0.00021 0.00025 -0.00121 -0.00096 2.66817 R59 2.93566 0.00057 0.00128 0.00069 0.00196 2.93762 R60 2.06479 -0.00014 0.00032 -0.00086 -0.00054 2.06425 R61 2.68840 0.00033 0.00364 -0.00157 0.00207 2.69047 R62 2.06792 -0.00021 -0.00045 0.00016 -0.00029 2.06763 R63 2.70457 0.00019 -0.00101 -0.00143 -0.00244 2.70213 R64 1.84324 -0.00031 -0.00010 0.00049 0.00039 1.84362 R65 1.83702 -0.00009 -0.00069 0.00105 0.00036 1.83737 R66 2.51746 -0.00089 -0.00047 -0.00133 -0.00180 2.51565 R67 2.29964 0.00082 0.00154 -0.00036 0.00118 2.30082 R68 2.73643 0.00027 -0.00032 0.00039 0.00007 2.73650 R69 2.06325 0.00010 0.00031 -0.00024 0.00007 2.06332 R70 2.06543 -0.00050 -0.00065 -0.00007 -0.00072 2.06470 R71 2.05925 -0.00010 0.00004 -0.00045 -0.00041 2.05884 R72 2.92172 -0.00092 -0.00146 0.00191 0.00038 2.92210 R73 2.07203 -0.00010 -0.00056 -0.00030 -0.00087 2.07117 R74 2.70073 0.00036 0.00085 -0.00044 0.00034 2.70107 R75 2.92242 -0.00014 0.00109 0.00015 0.00124 2.92367 R76 2.92090 -0.00148 0.00322 -0.00839 -0.00512 2.91578 R77 2.07223 -0.00037 -0.00061 0.00007 -0.00054 2.07169 R78 2.75474 -0.00030 -0.00301 0.00295 -0.00005 2.75469 R79 2.58904 0.00041 0.00458 -0.00179 0.00278 2.59182 R80 2.91426 0.00066 -0.00096 0.00150 0.00060 2.91485 R81 2.07532 -0.00013 -0.00035 0.00265 0.00230 2.07761 R82 2.70480 -0.00166 -0.00261 -0.00744 -0.01005 2.69475 R83 2.90332 0.00104 0.00219 -0.00162 0.00059 2.90391 R84 2.07021 -0.00008 0.00038 -0.00035 0.00003 2.07024 R85 2.67447 -0.00032 -0.00393 0.00257 -0.00136 2.67311 R86 2.07082 -0.00011 -0.00026 -0.00015 -0.00042 2.07041 R87 1.85076 -0.00148 -0.00175 -0.00245 -0.00420 1.84655 R88 1.82883 0.00076 0.00143 0.00214 0.00357 1.83240 R89 1.84804 0.00019 -0.00007 0.00122 0.00115 1.84919 R90 2.52642 -0.00001 0.00011 -0.00099 -0.00088 2.52554 R91 2.28975 -0.00057 -0.00047 0.00024 -0.00022 2.28953 R92 1.85997 -0.00015 -0.00064 0.00065 0.00000 1.85997 A1 2.15645 -0.00013 -0.00042 0.00126 0.00084 2.15730 A2 2.10404 -0.00078 0.00044 0.00061 0.00104 2.10508 A3 2.02095 0.00090 0.00011 -0.00169 -0.00158 2.01936 A4 1.92292 0.00040 0.00178 -0.00032 0.00146 1.92438 A5 1.90200 -0.00010 -0.00258 0.00096 -0.00163 1.90037 A6 1.92579 -0.00099 0.00051 -0.00106 -0.00055 1.92523 A7 1.88109 -0.00042 -0.00181 -0.00023 -0.00204 1.87905 A8 1.96243 0.00027 0.00263 -0.00103 0.00161 1.96404 A9 1.86741 0.00086 -0.00087 0.00184 0.00097 1.86838 A10 1.88796 0.00032 0.00129 0.00074 0.00203 1.89000 A11 1.89533 -0.00011 -0.00133 -0.00086 -0.00219 1.89314 A12 1.96253 -0.00016 -0.00038 0.00006 -0.00032 1.96221 A13 1.90160 -0.00017 -0.00219 -0.00083 -0.00302 1.89858 A14 1.95208 -0.00007 0.00003 0.00077 0.00080 1.95288 A15 1.86287 0.00017 0.00243 0.00000 0.00244 1.86531 A16 1.92249 0.00021 0.00129 -0.00038 0.00091 1.92340 A17 1.87674 -0.00011 -0.00120 0.00033 -0.00087 1.87587 A18 1.85948 -0.00005 -0.00112 0.00051 -0.00061 1.85887 A19 1.91103 0.00005 0.00118 0.00008 0.00126 1.91229 A20 1.96658 -0.00016 -0.00111 -0.00015 -0.00126 1.96532 A21 1.92495 0.00007 0.00090 -0.00037 0.00053 1.92548 A22 2.13187 0.00018 -0.00018 -0.00054 -0.00072 2.13115 A23 2.05182 0.00002 0.00126 -0.00024 0.00101 2.05283 A24 2.09894 -0.00020 -0.00104 0.00081 -0.00023 2.09871 A25 2.01517 -0.00027 0.00000 -0.00016 -0.00017 2.01501 A26 2.05603 0.00198 0.00163 0.00204 0.00368 2.05971 A27 1.88361 -0.00003 -0.00076 0.00014 -0.00062 1.88299 A28 1.88786 -0.00002 -0.00033 0.00065 0.00033 1.88819 A29 2.09193 0.00095 0.00119 -0.00560 -0.00454 2.08739 A30 2.09913 -0.00053 0.00004 0.00161 0.00152 2.10066 A31 2.09152 -0.00039 -0.00116 0.00489 0.00360 2.09511 A32 2.15613 0.00041 -0.00032 -0.00798 -0.00830 2.14783 A33 1.94356 0.00004 0.00094 -0.00072 0.00022 1.94379 A34 1.93172 0.00032 -0.00207 -0.00073 -0.00280 1.92892 A35 1.83137 -0.00010 -0.00014 0.00138 0.00123 1.83260 A36 1.92506 -0.00020 0.00073 -0.00063 0.00009 1.92516 A37 1.90427 -0.00006 0.00024 -0.00015 0.00009 1.90436 A38 1.92575 0.00000 0.00029 0.00097 0.00126 1.92701 A39 1.89129 0.00039 0.00426 0.00082 0.00508 1.89637 A40 1.93940 -0.00024 -0.00074 0.00024 -0.00049 1.93891 A41 1.95046 0.00025 -0.00159 0.00265 0.00106 1.95152 A42 1.91056 -0.00008 -0.00117 -0.00262 -0.00379 1.90677 A43 1.85714 -0.00023 -0.00083 0.00033 -0.00052 1.85662 A44 1.91278 -0.00010 0.00010 -0.00151 -0.00140 1.91138 A45 1.92779 -0.00024 -0.00001 0.00081 0.00079 1.92858 A46 1.95907 -0.00036 0.00087 -0.00378 -0.00292 1.95615 A47 1.87673 0.00194 0.00593 -0.00028 0.00565 1.88238 A48 1.82574 0.00007 -0.00152 -0.00182 -0.00334 1.82240 A49 1.91698 -0.00033 -0.00407 0.00537 0.00129 1.91826 A50 1.95788 -0.00118 -0.00166 -0.00004 -0.00168 1.95620 A51 1.92432 -0.00005 0.00132 -0.00393 -0.00263 1.92169 A52 1.85564 0.00015 0.00059 0.00159 0.00219 1.85783 A53 1.95974 0.00012 -0.00060 0.00313 0.00254 1.96228 A54 1.89019 0.00000 -0.00006 -0.00090 -0.00096 1.88923 A55 1.89755 0.00013 0.00102 0.00212 0.00314 1.90069 A56 1.93520 -0.00036 -0.00228 -0.00224 -0.00453 1.93068 A57 1.91868 0.00007 -0.00169 -0.00142 -0.00311 1.91557 A58 1.87920 0.00007 0.00351 -0.00132 0.00219 1.88139 A59 1.96876 -0.00050 -0.00136 0.00051 -0.00084 1.96792 A60 1.90169 -0.00006 -0.00216 0.00144 -0.00072 1.90097 A61 1.94339 0.00030 0.00096 0.00153 0.00249 1.94588 A62 1.84872 0.00012 0.00088 -0.00075 0.00013 1.84885 A63 1.90550 0.00021 -0.00075 -0.00120 -0.00194 1.90356 A64 1.88539 -0.00054 -0.00063 -0.00028 -0.00092 1.88447 A65 1.92041 0.00010 0.00008 0.00145 0.00153 1.92193 A66 1.91826 0.00003 0.00356 -0.00260 0.00095 1.91921 A67 1.91461 -0.00002 -0.00022 0.00120 0.00099 1.91559 A68 1.91942 0.00022 -0.00202 0.00138 -0.00064 1.91878 A69 1.97320 0.00029 0.00139 -0.00065 0.00074 1.97395 A70 2.03876 -0.00226 -0.00395 0.00247 -0.00147 2.03729 A71 1.90704 0.00055 0.00229 0.00289 0.00518 1.91222 A72 1.87184 -0.00003 0.00303 -0.00163 0.00140 1.87324 A73 1.96727 -0.00036 0.00001 -0.00186 -0.00186 1.96541 A74 2.14306 0.00052 0.00083 0.00077 0.00159 2.14465 A75 2.17128 -0.00018 -0.00076 0.00061 -0.00016 2.17112 A76 2.01242 -0.00001 -0.00026 -0.00018 -0.00044 2.01198 A77 1.92675 0.00001 0.00003 0.00013 0.00016 1.92691 A78 1.92563 0.00005 0.00034 0.00013 0.00046 1.92609 A79 1.83802 0.00008 0.00039 0.00017 0.00056 1.83859 A80 1.90498 -0.00002 -0.00002 -0.00008 -0.00010 1.90489 A81 1.93448 -0.00005 -0.00044 -0.00004 -0.00047 1.93400 A82 1.93350 -0.00005 -0.00029 -0.00031 -0.00059 1.93291 A83 1.90202 -0.00059 -0.00087 -0.00012 -0.00097 1.90105 A84 1.91728 -0.00002 -0.00243 0.00172 -0.00071 1.91657 A85 1.90608 0.00140 -0.00095 -0.00149 -0.00246 1.90362 A86 1.90962 0.00028 0.00127 -0.00269 -0.00142 1.90820 A87 1.88482 -0.00013 0.00245 0.00138 0.00384 1.88866 A88 1.94333 -0.00094 0.00060 0.00117 0.00174 1.94507 A89 1.93923 0.00013 -0.00162 0.00022 -0.00139 1.93784 A90 1.95640 -0.00041 0.00054 -0.00351 -0.00299 1.95341 A91 1.89976 -0.00052 -0.00222 0.00173 -0.00048 1.89928 A92 1.82180 0.00000 0.00040 -0.00178 -0.00137 1.82044 A93 1.93083 -0.00001 0.00071 -0.00170 -0.00098 1.92984 A94 1.91521 0.00086 0.00237 0.00494 0.00730 1.92251 A95 1.90013 0.00049 0.00131 -0.00269 -0.00135 1.89878 A96 1.87929 -0.00004 -0.00073 0.00125 0.00052 1.87981 A97 1.96323 -0.00024 -0.00006 -0.00055 -0.00064 1.96259 A98 1.89875 -0.00020 -0.00177 0.00038 -0.00140 1.89735 A99 1.88114 -0.00012 0.00091 -0.00262 -0.00170 1.87944 A100 1.94023 0.00011 0.00029 0.00412 0.00442 1.94465 A101 1.91391 0.00078 0.00292 -0.00541 -0.00247 1.91144 A102 1.91098 -0.00038 -0.00161 -0.00143 -0.00307 1.90791 A103 1.92496 -0.00046 -0.00628 0.00356 -0.00272 1.92224 A104 1.90695 -0.00014 -0.00094 0.00384 0.00291 1.90985 A105 1.95652 -0.00008 0.00075 -0.00097 -0.00027 1.95625 A106 1.84920 0.00025 0.00514 0.00067 0.00581 1.85501 A107 1.87826 0.00184 0.00571 0.00361 0.00928 1.88753 A108 1.93535 -0.00096 -0.00562 0.00444 -0.00117 1.93418 A109 1.92757 -0.00060 -0.00433 -0.00303 -0.00731 1.92026 A110 1.91364 -0.00043 0.00249 -0.00333 -0.00085 1.91279 A111 1.89543 -0.00005 0.00275 -0.00181 0.00095 1.89638 A112 1.91287 0.00024 -0.00073 0.00002 -0.00071 1.91215 A113 1.94787 0.00066 0.00193 -0.00231 -0.00039 1.94748 A114 2.05056 0.00071 0.00306 -0.00158 0.00148 2.05204 A115 1.86601 0.00017 0.00132 0.00200 0.00332 1.86933 A116 1.87367 -0.00028 -0.00018 -0.00303 -0.00321 1.87047 A117 1.98387 -0.00091 -0.00048 0.00094 0.00038 1.98425 A118 2.11380 -0.00007 -0.00252 -0.00122 -0.00382 2.10999 A119 2.18551 0.00099 0.00306 0.00024 0.00323 2.18874 A120 2.01943 0.00187 0.00424 -0.00054 0.00370 2.02313 A121 1.92755 -0.00024 0.00038 -0.00048 -0.00010 1.92746 A122 1.89933 0.00039 0.00032 0.00007 0.00039 1.89972 A123 1.83771 -0.00034 -0.00131 -0.00023 -0.00153 1.83617 A124 1.91820 0.00042 0.00336 0.00081 0.00417 1.92237 A125 1.94076 -0.00021 -0.00252 -0.00079 -0.00331 1.93745 A126 1.93859 -0.00003 -0.00041 0.00058 0.00016 1.93876 A127 1.88632 0.00005 0.00228 -0.00146 0.00084 1.88716 A128 1.98099 0.00028 -0.00242 0.00233 -0.00017 1.98082 A129 1.96678 -0.00100 0.00250 -0.00253 0.00001 1.96678 A130 1.83625 -0.00018 -0.00208 0.00123 -0.00083 1.83542 A131 1.86652 0.00043 -0.00127 0.00099 -0.00029 1.86623 A132 1.91836 0.00047 0.00074 -0.00038 0.00039 1.91875 A133 1.91757 0.00053 0.00822 -0.00716 0.00113 1.91869 A134 1.89919 -0.00026 0.00208 -0.00162 0.00063 1.89982 A135 1.96903 -0.00047 -0.00320 0.00958 0.00637 1.97539 A136 1.88289 0.00019 0.00474 -0.00552 -0.00064 1.88225 A137 1.90063 -0.00018 -0.00614 -0.00091 -0.00712 1.89351 A138 1.89249 0.00022 -0.00574 0.00514 -0.00065 1.89184 A139 1.95385 0.00009 0.00005 -0.00003 -0.00006 1.95379 A140 1.88605 0.00005 0.00370 -0.00180 0.00201 1.88806 A141 1.85919 -0.00008 0.01721 -0.01588 0.00128 1.86047 A142 1.91191 -0.00024 -0.00567 0.00070 -0.00494 1.90697 A143 1.93220 0.00003 -0.01659 0.01699 0.00045 1.93265 A144 1.91951 0.00015 0.00180 -0.00076 0.00151 1.92102 A145 1.93900 0.00020 -0.00332 0.00468 0.00144 1.94044 A146 1.85879 0.00010 0.00228 -0.00095 0.00131 1.86010 A147 1.95726 -0.00074 0.00132 -0.00756 -0.00625 1.95101 A148 1.87827 -0.00030 0.00061 -0.00383 -0.00322 1.87505 A149 1.97170 0.00084 -0.00038 0.00691 0.00648 1.97818 A150 1.85115 -0.00014 -0.00018 0.00013 -0.00003 1.85112 A151 1.89192 -0.00072 -0.00267 0.00164 -0.00102 1.89090 A152 1.93787 0.00154 0.00188 0.00071 0.00258 1.94045 A153 1.90505 -0.00053 0.00038 -0.00163 -0.00125 1.90380 A154 1.91055 -0.00075 0.00021 -0.00193 -0.00173 1.90882 A155 1.90493 0.00028 0.00233 -0.00069 0.00164 1.90657 A156 1.91313 0.00017 -0.00209 0.00186 -0.00022 1.91291 A157 1.97861 0.00033 0.00354 -0.00413 -0.00061 1.97800 A158 1.84743 0.00022 -0.00351 0.01426 0.01074 1.85818 A159 1.89169 -0.00015 -0.00320 -0.00728 -0.01048 1.88121 A160 1.89144 0.00006 0.00080 -0.00027 0.00053 1.89197 A161 1.97911 0.00017 0.00022 -0.00116 -0.00102 1.97809 A162 2.15935 -0.00051 0.00097 -0.00140 -0.00052 2.15883 A163 2.14460 0.00034 -0.00104 0.00224 0.00111 2.14571 A164 1.86102 -0.00019 -0.00224 0.00218 -0.00006 1.86096 D1 0.00153 0.00030 -0.00022 -0.00066 -0.00089 0.00065 D2 -3.10439 0.00022 -0.00122 -0.00151 -0.00273 -3.10713 D3 3.07696 0.00011 0.00230 0.00276 0.00506 3.08203 D4 -0.02896 0.00003 0.00130 0.00191 0.00322 -0.02575 D5 -0.30547 -0.00027 -0.00189 0.00197 0.00008 -0.30539 D6 2.89940 -0.00003 -0.00431 -0.00138 -0.00569 2.89371 D7 2.71221 -0.00112 -0.04197 0.00008 -0.04188 2.67033 D8 -0.46673 -0.00016 -0.04002 0.02807 -0.01195 -0.47868 D9 -0.49062 -0.00133 -0.03966 0.00335 -0.03630 -0.52692 D10 2.61363 -0.00037 -0.03771 0.03134 -0.00637 2.60726 D11 0.94758 -0.00013 -0.00250 0.00128 -0.00122 0.94636 D12 -1.11377 -0.00005 0.00012 0.00233 0.00246 -1.11131 D13 3.11197 -0.00010 -0.00180 0.00285 0.00105 3.11302 D14 -1.11290 0.00021 0.00021 0.00118 0.00139 -1.11151 D15 3.10894 0.00029 0.00284 0.00223 0.00506 3.11400 D16 1.05149 0.00024 0.00091 0.00274 0.00366 1.05515 D17 3.12475 -0.00020 0.00250 -0.00101 0.00149 3.12624 D18 1.06341 -0.00012 0.00513 0.00004 0.00517 1.06857 D19 -0.99404 -0.00017 0.00320 0.00056 0.00376 -0.99028 D20 0.86152 -0.00008 0.00140 -0.00255 -0.00114 0.86037 D21 -1.22512 -0.00026 0.00176 -0.00256 -0.00080 -1.22593 D22 2.94376 -0.00083 0.00011 -0.00225 -0.00213 2.94162 D23 -2.80158 -0.00057 -0.00218 -0.00468 -0.00686 -2.80844 D24 -0.64717 -0.00059 0.00241 -0.00662 -0.00421 -0.65138 D25 1.41479 -0.00040 0.00114 -0.00632 -0.00518 1.40961 D26 0.80611 -0.00007 0.00001 -0.00053 -0.00051 0.80559 D27 2.88748 0.00004 0.00144 -0.00045 0.00100 2.88848 D28 -1.33200 0.00004 0.00131 -0.00045 0.00086 -1.33114 D29 2.86345 -0.00011 -0.00206 -0.00160 -0.00366 2.85979 D30 -1.33836 -0.00001 -0.00064 -0.00151 -0.00215 -1.34051 D31 0.72534 0.00000 -0.00077 -0.00151 -0.00228 0.72305 D32 -1.36454 -0.00005 -0.00044 -0.00166 -0.00210 -1.36663 D33 0.71684 0.00006 0.00099 -0.00158 -0.00059 0.71625 D34 2.78054 0.00006 0.00086 -0.00157 -0.00072 2.77982 D35 -0.90777 -0.00010 0.01586 -0.02122 -0.00537 -0.91313 D36 1.22063 0.00015 0.01728 -0.01964 -0.00236 1.21827 D37 -2.98431 0.00002 0.01615 -0.02021 -0.00406 -2.98837 D38 -0.27829 0.00009 0.00212 -0.00012 0.00200 -0.27629 D39 2.82670 0.00017 0.00319 0.00073 0.00392 2.83061 D40 -2.33865 0.00006 0.00211 -0.00035 0.00176 -2.33690 D41 0.76633 0.00015 0.00318 0.00050 0.00367 0.77001 D42 1.79542 0.00005 0.00086 0.00017 0.00103 1.79644 D43 -1.38278 0.00014 0.00193 0.00102 0.00294 -1.37984 D44 2.83804 0.00012 0.01634 -0.01871 -0.00237 2.83567 D45 0.72792 0.00000 0.01615 -0.01849 -0.00234 0.72558 D46 -1.41341 0.00000 0.01475 -0.01822 -0.00347 -1.41688 D47 2.07960 -0.00044 0.02263 -0.03360 -0.01097 2.06863 D48 -2.11806 -0.00061 0.02611 -0.03758 -0.01147 -2.12953 D49 -0.02251 -0.00061 0.02332 -0.03523 -0.01191 -0.03442 D50 -0.41992 -0.00016 0.02954 -0.00940 0.02016 -0.39976 D51 2.75886 -0.00111 0.02758 -0.03719 -0.00963 2.74923 D52 -0.51785 -0.00019 -0.02057 0.02414 0.00358 -0.51427 D53 1.63022 -0.00019 -0.02044 0.02231 0.00186 1.63208 D54 -2.57568 -0.00008 -0.02125 0.02388 0.00263 -2.57305 D55 -3.11300 -0.00031 0.00346 -0.00467 -0.00122 -3.11421 D56 1.10512 0.00021 0.00259 -0.00207 0.00050 1.10562 D57 -1.00734 -0.00007 0.00296 -0.00289 0.00006 -1.00728 D58 1.07043 -0.00032 0.00261 -0.00211 0.00050 1.07093 D59 -0.99464 0.00020 0.00173 0.00049 0.00222 -0.99242 D60 -3.10710 -0.00008 0.00210 -0.00033 0.00177 -3.10533 D61 -1.07222 -0.00020 0.00414 -0.00224 0.00191 -1.07032 D62 -3.13729 0.00032 0.00327 0.00036 0.00363 -3.13367 D63 1.03343 0.00004 0.00364 -0.00046 0.00318 1.03662 D64 1.05606 0.00030 -0.00356 0.00099 -0.00258 1.05348 D65 -1.03225 0.00001 -0.00764 0.00151 -0.00613 -1.03839 D66 -3.06290 0.00038 -0.00602 0.00347 -0.00255 -3.06545 D67 2.70126 -0.00016 -0.00372 0.00870 0.00498 2.70625 D68 -0.49821 -0.00030 -0.00246 -0.00005 -0.00252 -0.50073 D69 -1.52062 0.00031 0.00005 0.01134 0.01139 -1.50923 D70 1.56309 0.00018 0.00130 0.00259 0.00389 1.56698 D71 0.54352 0.00004 -0.00175 0.00763 0.00588 0.54940 D72 -2.65596 -0.00009 -0.00050 -0.00112 -0.00162 -2.65758 D73 2.97089 -0.00014 -0.00295 0.00716 0.00421 2.97510 D74 0.92571 -0.00020 -0.00390 0.00937 0.00547 0.93118 D75 -1.19350 0.00007 -0.00112 0.00923 0.00810 -1.18540 D76 0.94075 0.00014 -0.00159 0.01124 0.00965 0.95040 D77 -1.10444 0.00008 -0.00254 0.01346 0.01092 -1.09352 D78 3.05954 0.00035 0.00023 0.01332 0.01355 3.07309 D79 -1.22069 0.00051 -0.00426 0.01397 0.00971 -1.21098 D80 3.01731 0.00045 -0.00522 0.01618 0.01098 3.02828 D81 0.89810 0.00072 -0.00244 0.01604 0.01361 0.91171 D82 -1.02843 -0.00043 0.00235 -0.00596 -0.00361 -1.03204 D83 -3.11910 0.00000 0.00283 -0.00379 -0.00096 -3.12006 D84 1.08705 0.00097 0.00950 -0.00909 0.00041 1.08745 D85 -2.77391 -0.00037 0.00854 -0.01636 -0.00784 -2.78175 D86 -0.67545 0.00031 0.00974 -0.01246 -0.00271 -0.67816 D87 1.34710 -0.00051 0.00434 -0.01137 -0.00702 1.34008 D88 -0.89271 -0.00007 0.00232 -0.01174 -0.00942 -0.90213 D89 1.17672 -0.00006 0.00083 -0.01158 -0.01075 1.16597 D90 -3.07306 -0.00015 0.00334 -0.01304 -0.00969 -3.08275 D91 1.13093 0.00008 0.00372 -0.01251 -0.00878 1.12215 D92 -3.08282 0.00009 0.00224 -0.01235 -0.01011 -3.09293 D93 -1.04941 0.00000 0.00475 -0.01380 -0.00905 -1.05847 D94 -3.04809 -0.00028 0.00153 -0.01451 -0.01298 -3.06107 D95 -0.97866 -0.00027 0.00004 -0.01435 -0.01430 -0.99297 D96 1.05474 -0.00036 0.00255 -0.01580 -0.01324 1.04150 D97 0.53814 0.00018 0.01914 -0.01734 0.00180 0.53994 D98 2.67220 0.00028 0.02112 -0.01877 0.00235 2.67455 D99 -1.53485 0.00015 0.02032 -0.01990 0.00043 -1.53443 D100 -1.15178 -0.00001 -0.00209 0.00892 0.00683 -1.14495 D101 0.92566 -0.00006 -0.00133 0.00582 0.00449 0.93015 D102 3.03523 0.00007 -0.00061 0.00653 0.00591 3.04114 D103 3.07587 -0.00010 -0.00409 0.01049 0.00641 3.08228 D104 -1.12987 -0.00016 -0.00333 0.00739 0.00406 -1.12581 D105 0.97970 -0.00002 -0.00261 0.00810 0.00549 0.98518 D106 1.04308 -0.00039 -0.00441 0.00965 0.00524 1.04832 D107 3.12053 -0.00044 -0.00365 0.00654 0.00290 3.12342 D108 -1.05309 -0.00031 -0.00293 0.00725 0.00432 -1.04877 D109 1.33590 0.00019 0.02123 0.00143 0.02266 1.35856 D110 -0.83093 0.00024 0.02375 0.00174 0.02549 -0.80544 D111 -2.89584 0.00008 0.02529 -0.00035 0.02494 -2.87090 D112 2.32873 0.00091 -0.00696 0.00113 -0.00586 2.32288 D113 -1.86156 0.00098 -0.00373 0.00192 -0.00178 -1.86334 D114 0.26241 0.00022 -0.01124 0.00287 -0.00837 0.25404 D115 3.10169 -0.00004 0.00027 -0.00409 -0.00382 3.09787 D116 0.01908 0.00007 -0.00107 0.00482 0.00375 0.02283 D117 -1.06374 -0.00002 -0.00421 0.00321 -0.00100 -1.06474 D118 1.04334 -0.00001 -0.00399 0.00328 -0.00071 1.04262 D119 3.13051 -0.00001 -0.00393 0.00308 -0.00085 3.12967 D120 -2.57810 -0.00007 -0.01536 0.03938 0.02401 -2.55409 D121 1.59849 0.00023 -0.01347 0.03376 0.02029 1.61878 D122 -0.49120 0.00022 -0.01571 0.03680 0.02109 -0.47011 D123 1.61316 -0.00005 -0.01492 0.04170 0.02677 1.63994 D124 -0.49344 0.00025 -0.01303 0.03609 0.02305 -0.47038 D125 -2.58312 0.00025 -0.01527 0.03913 0.02385 -2.55927 D126 -0.52284 0.00023 -0.01344 0.04012 0.02666 -0.49618 D127 -2.62944 0.00053 -0.01156 0.03450 0.02295 -2.60650 D128 1.56406 0.00052 -0.01379 0.03755 0.02374 1.58780 D129 1.25218 -0.00041 0.00156 -0.00421 -0.00263 1.24955 D130 -0.83511 0.00015 0.00333 -0.00345 -0.00013 -0.83524 D131 -2.91725 0.00072 -0.00091 -0.00416 -0.00506 -2.92231 D132 2.03246 0.00036 0.04025 -0.03909 0.00117 2.03362 D133 -1.10707 0.00076 0.03833 -0.01850 0.01983 -1.08724 D134 -2.18469 0.00036 0.04009 -0.03927 0.00082 -2.18387 D135 0.95898 0.00076 0.03817 -0.01868 0.01948 0.97845 D136 -0.08784 0.00006 0.04357 -0.04100 0.00258 -0.08525 D137 3.05583 0.00045 0.04165 -0.02041 0.02124 3.07707 D138 1.62074 -0.00001 -0.00491 0.01472 0.00980 1.63054 D139 -0.43502 -0.00002 -0.00312 0.01503 0.01191 -0.42311 D140 -2.57870 0.00002 -0.00293 0.00931 0.00638 -2.57231 D141 -0.41018 0.00016 -0.00471 0.01902 0.01428 -0.39589 D142 -2.46594 0.00015 -0.00291 0.01932 0.01639 -2.44955 D143 1.67357 0.00019 -0.00273 0.01360 0.01086 1.68443 D144 -2.53206 -0.00030 -0.00652 0.01389 0.00736 -2.52471 D145 1.69536 -0.00031 -0.00472 0.01419 0.00947 1.70482 D146 -0.44832 -0.00027 -0.00453 0.00847 0.00394 -0.44438 D147 -0.74144 0.00018 0.00638 -0.02407 -0.01768 -0.75913 D148 -2.84203 0.00025 0.00779 -0.02135 -0.01358 -2.85561 D149 1.37156 -0.00016 0.00557 -0.02080 -0.01524 1.35632 D150 -2.37392 0.00005 0.00143 -0.00369 -0.00226 -2.37618 D151 -0.23845 -0.00015 -0.00158 -0.00337 -0.00494 -0.24340 D152 1.76247 0.00035 0.00070 -0.00362 -0.00292 1.75955 D153 1.08876 -0.00014 -0.00777 0.01446 0.00667 1.09543 D154 -3.10233 -0.00007 -0.00812 0.01497 0.00684 -3.09549 D155 -1.07406 -0.00026 -0.00644 0.01699 0.01052 -1.06354 D156 3.13218 -0.00002 -0.00890 0.01467 0.00576 3.13793 D157 -1.05892 0.00004 -0.00925 0.01518 0.00593 -1.05298 D158 0.96936 -0.00014 -0.00757 0.01720 0.00961 0.97897 D159 -1.04542 -0.00007 -0.00903 0.01831 0.00927 -1.03615 D160 1.04668 -0.00001 -0.00938 0.01883 0.00944 1.05612 D161 3.07495 -0.00019 -0.00770 0.02084 0.01312 3.08807 D162 1.11654 -0.00014 0.01023 -0.00101 0.00920 1.12575 D163 -3.07187 0.00025 0.01243 -0.00643 0.00601 -3.06586 D164 -0.99252 0.00000 0.01101 -0.00519 0.00582 -0.98670 D165 -2.68452 -0.00106 0.01009 -0.04472 -0.03466 -2.71918 D166 -0.61289 0.00035 0.01520 -0.03963 -0.02446 -0.63735 D167 1.46610 0.00018 0.01961 -0.04385 -0.02425 1.44185 D168 1.50412 -0.00098 0.01086 -0.04203 -0.03118 1.47293 D169 -2.70744 0.00044 0.01597 -0.03693 -0.02098 -2.72842 D170 -0.62846 0.00026 0.02038 -0.04116 -0.02077 -0.64922 D171 -0.54026 -0.00115 0.00465 -0.04470 -0.04008 -0.58034 D172 1.53137 0.00026 0.00976 -0.03961 -0.02987 1.50150 D173 -2.67284 0.00009 0.01417 -0.04384 -0.02966 -2.70249 D174 1.37496 0.00084 0.10658 -0.07379 0.03279 1.40776 D175 -0.76302 0.00023 0.10681 -0.06871 0.03808 -0.72494 D176 -2.84171 0.00029 0.10428 -0.07325 0.03105 -2.81066 D177 2.70910 -0.00052 -0.00514 -0.02193 -0.02707 2.68203 D178 -1.47487 -0.00097 -0.00545 -0.02283 -0.02828 -1.50315 D179 0.63606 -0.00014 -0.00661 -0.02113 -0.02774 0.60832 D180 -3.03304 -0.00016 0.00470 0.01296 0.01767 -3.01537 D181 0.10638 -0.00057 0.00665 -0.00862 -0.00199 0.10440 D182 -0.90072 -0.00060 -0.04575 0.00853 -0.03722 -0.93794 D183 1.20633 0.00001 -0.04115 0.00927 -0.03188 1.17445 D184 -2.99737 -0.00002 -0.04219 0.00986 -0.03233 -3.02969 D185 -2.61451 0.00083 0.00243 0.01855 0.02098 -2.59354 D186 1.55252 -0.00015 0.00167 0.01783 0.01950 1.57201 D187 -0.54140 -0.00007 0.00267 0.01715 0.01981 -0.52159 D188 1.63905 0.00085 0.00493 0.01662 0.02156 1.66061 D189 -0.47710 -0.00013 0.00416 0.01591 0.02008 -0.45702 D190 -2.57102 -0.00005 0.00516 0.01523 0.02040 -2.55062 D191 -0.55584 0.00080 0.00383 0.01733 0.02116 -0.53468 D192 -2.67200 -0.00018 0.00307 0.01662 0.01968 -2.65232 D193 1.51727 -0.00010 0.00406 0.01593 0.02000 1.53727 D194 -0.62616 0.00021 -0.00618 -0.01351 -0.01969 -0.64586 D195 -2.68500 0.00010 -0.00633 -0.01377 -0.02009 -2.70510 D196 1.59426 -0.00052 -0.00411 -0.01539 -0.01950 1.57476 D197 2.43810 0.00024 -0.00188 0.02187 0.01996 2.45806 D198 -0.72013 0.00013 0.00120 0.00036 0.00155 -0.71859 D199 -1.77480 0.00000 0.00155 0.01926 0.02080 -1.75400 D200 1.35015 -0.00010 0.00464 -0.00224 0.00239 1.35254 D201 0.20977 0.00025 -0.00119 0.02103 0.01987 0.22963 D202 -2.94847 0.00015 0.00190 -0.00047 0.00145 -2.94702 D203 1.48631 0.00015 0.03252 -0.01479 0.01767 1.50398 D204 -0.62059 0.00035 0.03708 -0.01446 0.02251 -0.59808 D205 -2.68253 0.00019 0.02330 -0.00425 0.01903 -2.66350 D206 -0.57157 -0.00023 0.02044 -0.00302 0.01742 -0.55415 D207 -2.67847 -0.00003 0.02500 -0.00269 0.02226 -2.65620 D208 1.54278 -0.00019 0.01122 0.00751 0.01878 1.56156 D209 -2.67260 -0.00003 0.02823 -0.01454 0.01370 -2.65890 D210 1.50369 0.00018 0.03280 -0.01421 0.01854 1.52223 D211 -0.55825 0.00001 0.01902 -0.00400 0.01506 -0.54319 D212 1.19522 0.00021 -0.00641 0.00797 0.00153 1.19675 D213 -0.88446 -0.00038 -0.02040 0.02058 0.00019 -0.88427 D214 -2.94031 -0.00039 -0.01256 0.02191 0.00932 -2.93099 D215 0.51206 0.00016 0.08123 -0.06102 0.02022 0.53228 D216 2.64588 0.00038 0.08523 -0.06438 0.02081 2.66670 D217 -1.59280 0.00063 0.08439 -0.06861 0.01580 -1.57700 D218 -0.48123 0.00020 -0.01929 0.00171 -0.01762 -0.49885 D219 1.55926 0.00000 -0.01899 -0.00094 -0.01995 1.53931 D220 -2.70630 -0.00050 -0.01714 -0.00531 -0.02248 -2.72878 D221 1.61059 0.00017 -0.01840 -0.00009 -0.01843 1.59216 D222 -2.63210 -0.00003 -0.01810 -0.00275 -0.02076 -2.65286 D223 -0.61449 -0.00053 -0.01625 -0.00711 -0.02328 -0.63777 D224 -2.55283 0.00023 -0.02982 0.01042 -0.01951 -2.57233 D225 -0.51234 0.00003 -0.02952 0.00776 -0.02184 -0.53417 D226 1.50528 -0.00047 -0.02767 0.00340 -0.02436 1.48092 D227 2.73654 0.00061 -0.32079 0.49171 0.17065 2.90718 D228 -1.41853 0.00069 -0.32013 0.49160 0.17165 -1.24687 D229 0.69675 0.00051 -0.33642 0.50309 0.16676 0.86351 D230 -1.06116 0.00026 0.01019 -0.01056 -0.00036 -1.06152 D231 1.02697 -0.00016 0.00819 -0.00932 -0.00112 1.02584 D232 3.11585 -0.00017 0.00989 -0.01021 -0.00031 3.11555 D233 -3.08970 0.00021 0.00891 -0.00972 -0.00082 -3.09052 D234 -1.00157 -0.00020 0.00691 -0.00848 -0.00158 -1.00316 D235 1.08731 -0.00022 0.00861 -0.00937 -0.00077 1.08655 D236 1.15603 0.00010 0.00897 -0.01138 -0.00241 1.15362 D237 -3.03903 -0.00031 0.00697 -0.01014 -0.00318 -3.04221 D238 -0.95014 -0.00033 0.00867 -0.01103 -0.00236 -0.95250 D239 1.09924 -0.00001 -0.01997 0.02714 0.00718 1.10642 D240 -1.10827 -0.00036 -0.01624 0.02137 0.00512 -1.10315 D241 3.12148 -0.00036 -0.01666 0.02217 0.00551 3.12699 D242 -0.01107 -0.00012 -0.00096 -0.00985 -0.01081 -0.02188 D243 -3.13618 0.00000 -0.00402 0.01149 0.00747 -3.12871 Item Value Threshold Converged? Maximum Force 0.002256 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.319750 0.001800 NO RMS Displacement 0.073713 0.001200 NO Predicted change in Energy=-6.703959D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 15:36:58 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 -7.425811 0.814242 0.630911 2 6 0 -5.539467 -0.101232 -0.532548 3 6 0 -6.381822 -0.050101 -1.808307 4 6 0 -7.814301 -0.490989 -1.459163 5 6 0 -8.279960 0.200158 -0.205569 6 1 0 -5.962243 -0.756153 -2.528565 7 1 0 -8.462309 -0.204393 -2.300091 8 1 0 -9.337228 0.243379 0.034153 9 1 0 -5.607072 -1.093100 -0.072945 10 8 0 -6.071604 0.869971 0.426117 11 8 0 -4.236682 0.268968 -0.803187 12 8 0 -6.356867 1.223906 -2.420314 13 1 0 -6.594270 1.882777 -1.747443 14 8 0 -7.779202 -1.917424 -1.321331 15 1 0 -8.574004 -2.194648 -0.839118 16 6 0 -7.936657 1.562523 1.838340 17 8 0 -7.148337 1.695838 2.919704 18 8 0 -9.046241 2.047616 1.833470 19 6 0 -6.055777 0.800895 3.212061 20 1 0 -6.247108 -0.202595 2.821399 21 1 0 -5.121412 1.192983 2.807291 22 1 0 -6.009996 0.757443 4.302166 23 6 0 -2.203753 -1.024217 -0.555091 24 6 0 -0.854369 0.796178 -1.239501 25 6 0 -1.767087 1.831552 -0.547124 26 6 0 -2.516865 1.175549 0.624398 27 6 0 -3.215528 -0.108674 0.141263 28 1 0 -1.442833 -1.331225 0.179297 29 1 0 -2.507488 2.144965 -1.297457 30 1 0 -1.778415 0.911905 1.388667 31 1 0 -3.663907 -0.631830 0.991204 32 1 0 -0.447504 1.205825 -2.173020 33 8 0 -1.565722 -0.352624 -1.641030 34 8 0 0.197475 0.485502 -0.352679 35 8 0 -1.044817 2.949802 -0.061302 36 1 0 -0.273099 3.112574 -0.632302 37 8 0 -3.428056 2.056220 1.252430 38 1 0 -4.218304 2.108241 0.686028 39 6 0 -2.854194 -2.305553 -1.060832 40 8 0 -2.189219 -2.849949 -2.085506 41 8 0 -3.828376 -2.803495 -0.532820 42 6 0 -2.723444 -4.096048 -2.573143 43 1 0 -2.704633 -4.852981 -1.785183 44 1 0 -3.752185 -3.960575 -2.915316 45 1 0 -2.075865 -4.383023 -3.401160 46 6 0 2.601491 0.671614 -0.342990 47 6 0 3.758648 -1.255992 0.415500 48 6 0 2.949697 -2.031274 -0.664920 49 6 0 1.479718 -1.592030 -0.592286 50 6 0 1.373156 -0.077446 -0.925784 51 1 0 3.379876 0.727604 -1.110263 52 1 0 3.010072 -3.101088 -0.423674 53 1 0 0.895180 -2.165282 -1.315426 54 1 0 1.362911 0.058736 -2.011372 55 1 0 3.825116 -1.830479 1.343100 56 8 0 3.109013 -0.039302 0.798808 57 8 0 5.039608 -0.982272 -0.087825 58 8 0 3.410939 -1.771000 -1.973764 59 1 0 4.321555 -2.116393 -2.031086 60 8 0 0.939722 -1.897255 0.689221 61 1 0 1.224812 -1.193023 1.295966 62 6 0 2.191264 2.089760 0.022296 63 8 0 2.283159 2.354705 1.323651 64 8 0 1.799846 2.866404 -0.829775 65 6 0 1.752456 3.633401 1.748234 66 1 0 2.196785 4.442964 1.165701 67 1 0 0.667827 3.626602 1.616728 68 1 0 2.019039 3.718002 2.801215 69 6 0 7.399820 -1.488768 -0.080691 70 6 0 7.411964 0.877715 -0.547565 71 6 0 6.750567 1.275181 0.788590 72 6 0 6.418093 0.043779 1.655961 73 6 0 6.152654 -1.193786 0.784544 74 1 0 8.052352 -2.166513 0.481546 75 1 0 5.823256 1.821121 0.563246 76 1 0 7.309230 -0.164002 2.258352 77 1 0 5.945818 -2.057530 1.426052 78 1 0 6.641047 0.654775 -1.294450 79 8 0 8.198280 -0.332456 -0.342272 80 8 0 8.237620 1.850019 -1.051564 81 1 0 8.602554 2.329544 -0.282339 82 8 0 7.671794 2.131825 1.460145 83 1 0 7.199242 2.560711 2.190212 84 8 0 5.378331 0.314929 2.575917 85 1 0 4.565089 0.519311 2.071509 86 6 0 7.049719 -2.199705 -1.409462 87 8 0 7.773333 -1.768702 -2.447119 88 8 0 6.229598 -3.086757 -1.501309 89 1 0 8.364183 -1.060433 -2.103595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1313260 0.0231344 0.0211312 Leave Link 202 at Sat Mar 29 15:36:58 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7767.0771212351 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 Sat Mar 29 15:36:58 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= 9.88D-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= 704 704 704 704 704 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 15:37:00 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 Sat Mar 29 15:37:01 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= -0.003816 0.005179 -0.001434 Rot= 0.999999 0.001141 -0.000296 0.000128 Ang= 0.14 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= -2856.87416777771 Leave Link 401 at Sat Mar 29 15:37:06 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= 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= -2856.95838654878 DIIS: error= 2.10D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95838654878 IErMin= 1 ErrMin= 2.10D-03 ErrMax= 2.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-03 BMatP= 9.04D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.10D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.387 Goal= None Shift= 0.000 GapD= 1.387 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.96D-04 MaxDP=1.85D-02 OVMax= 1.61D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.96D-04 CP: 1.00D+00 E= -2856.97418110304 Delta-E= -0.015794554252 Rises=F Damp=F DIIS: error= 2.74D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97418110304 IErMin= 2 ErrMin= 2.74D-04 ErrMax= 2.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-04 BMatP= 9.04D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03 Coeff-Com: -0.449D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.448D-01 0.104D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.15D-05 MaxDP=3.20D-03 DE=-1.58D-02 OVMax= 4.26D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.91D-05 CP: 1.00D+00 1.07D+00 E= -2856.97414086538 Delta-E= 0.000040237655 Rises=F Damp=F DIIS: error= 5.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97418110304 IErMin= 2 ErrMin= 2.74D-04 ErrMax= 5.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-04 BMatP= 2.00D-04 IDIUse=3 WtCom= 3.04D-01 WtEn= 6.96D-01 Coeff-Com: -0.458D-01 0.642D+00 0.404D+00 Coeff-En: 0.000D+00 0.546D+00 0.454D+00 Coeff: -0.139D-01 0.575D+00 0.438D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.59D-05 MaxDP=2.51D-03 DE= 4.02D-05 OVMax= 4.09D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.28D-05 CP: 1.00D+00 1.09D+00 4.27D-01 E= -2856.97440640194 Delta-E= -0.000265536557 Rises=F Damp=F DIIS: error= 2.78D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97440640194 IErMin= 2 ErrMin= 2.74D-04 ErrMax= 2.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-05 BMatP= 2.00D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.78D-03 Coeff-Com: -0.200D-01 0.229D+00 0.279D+00 0.513D+00 Coeff-En: 0.000D+00 0.000D+00 0.960D-01 0.904D+00 Coeff: -0.200D-01 0.228D+00 0.278D+00 0.514D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.63D-06 MaxDP=9.58D-04 DE=-2.66D-04 OVMax= 1.49D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.97441206783 Delta-E= -0.000005665896 Rises=F Damp=F DIIS: error= 8.40D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97441206783 IErMin= 1 ErrMin= 8.40D-05 ErrMax= 8.40D-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= 0.203 Goal= None Shift= 0.000 RMSDP=7.63D-06 MaxDP=9.58D-04 DE=-5.67D-06 OVMax= 9.81D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.44D-05 CP: 1.00D+00 E= -2856.97440750073 Delta-E= 0.000004567100 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97441206783 IErMin= 1 ErrMin= 8.40D-05 ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 1.15D-05 IDIUse=3 WtCom= 4.25D-01 WtEn= 5.75D-01 Coeff-Com: 0.579D+00 0.421D+00 Coeff-En: 0.606D+00 0.394D+00 Coeff: 0.594D+00 0.406D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.55D-06 MaxDP=6.46D-04 DE= 4.57D-06 OVMax= 9.37D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.38D-06 CP: 1.00D+00 9.44D-01 E= -2856.97442079494 Delta-E= -0.000013294206 Rises=F Damp=F DIIS: error= 5.51D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97442079494 IErMin= 3 ErrMin= 5.51D-05 ErrMax= 5.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-06 BMatP= 1.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-01 0.235D+00 0.718D+00 Coeff: 0.461D-01 0.235D+00 0.718D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=2.18D-04 DE=-1.33D-05 OVMax= 3.52D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.15D-06 CP: 1.00D+00 9.63D-01 7.76D-01 E= -2856.97442193434 Delta-E= -0.000001139400 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97442193434 IErMin= 4 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-07 BMatP= 1.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-02 0.127D+00 0.466D+00 0.412D+00 Coeff: -0.491D-02 0.127D+00 0.466D+00 0.412D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.85D-07 MaxDP=6.41D-05 DE=-1.14D-06 OVMax= 1.09D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.98D-07 CP: 1.00D+00 9.65D-01 7.87D-01 4.33D-01 E= -2856.97442223603 Delta-E= -0.000000301688 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97442223603 IErMin= 5 ErrMin= 2.19D-06 ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-09 BMatP= 3.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-02 0.699D-01 0.260D+00 0.240D+00 0.434D+00 Coeff: -0.358D-02 0.699D-01 0.260D+00 0.240D+00 0.434D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=9.65D-08 MaxDP=8.76D-06 DE=-3.02D-07 OVMax= 1.66D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.18D-08 CP: 1.00D+00 9.65D-01 7.87D-01 4.34D-01 6.75D-01 E= -2856.97442223991 Delta-E= -0.000000003878 Rises=F Damp=F DIIS: error= 8.51D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97442223991 IErMin= 6 ErrMin= 8.51D-07 ErrMax= 8.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-10 BMatP= 5.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-02 0.228D-01 0.859D-01 0.815D-01 0.247D+00 0.564D+00 Coeff: -0.134D-02 0.228D-01 0.859D-01 0.815D-01 0.247D+00 0.564D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.02D-08 MaxDP=4.10D-06 DE=-3.88D-09 OVMax= 5.86D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.58D-08 CP: 1.00D+00 9.65D-01 7.87D-01 4.35D-01 7.24D-01 CP: 8.37D-01 E= -2856.97442223999 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 3.79D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97442223999 IErMin= 7 ErrMin= 3.79D-07 ErrMax= 3.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 4.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-03-0.152D-03 0.427D-03 0.165D-02 0.704D-01 0.369D+00 Coeff-Com: 0.559D+00 Coeff: -0.113D-03-0.152D-03 0.427D-03 0.165D-02 0.704D-01 0.369D+00 Coeff: 0.559D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=1.27D-06 DE=-8.00D-11 OVMax= 1.78D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.08D-09 CP: 1.00D+00 9.65D-01 7.87D-01 4.36D-01 7.41D-01 CP: 8.90D-01 6.87D-01 E= -2856.97442224041 Delta-E= -0.000000000426 Rises=F Damp=F DIIS: error= 4.81D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.97442224041 IErMin= 8 ErrMin= 4.81D-08 ErrMax= 4.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-12 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.591D-04-0.205D-02-0.729D-02-0.638D-02 0.115D-01 0.118D+00 Coeff-Com: 0.258D+00 0.628D+00 Coeff: 0.591D-04-0.205D-02-0.729D-02-0.638D-02 0.115D-01 0.118D+00 Coeff: 0.258D+00 0.628D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.58D-09 MaxDP=3.39D-07 DE=-4.26D-10 OVMax= 5.39D-07 SCF Done: E(RB3LYP) = -2856.97442224 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0086 KE= 2.832506051735D+03 PE=-2.222653601726D+04 EE= 8.769978422052D+03 Leave Link 502 at Sat Mar 29 15:40:19 2014, MaxMem= 1048576000 cpu: 1538.3 (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 Sat Mar 29 15:40:20 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 Sat Mar 29 15:40:20 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 Sat Mar 29 15:41:15 2014, MaxMem= 1048576000 cpu: 438.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.08774379D+00-9.69366034D-01 9.93666997D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171749 0.000268581 -0.000494148 2 6 -0.000031218 -0.000239170 -0.000583911 3 6 0.000190012 0.000033340 -0.000013064 4 6 0.000000990 0.000097895 0.000340757 5 6 0.000199061 0.000182942 0.000175373 6 1 0.000057664 0.000034818 -0.000174631 7 1 -0.000031070 0.000061192 -0.000070378 8 1 -0.000053725 -0.000051948 -0.000032779 9 1 -0.000013024 0.000029762 0.000173085 10 8 -0.000073246 0.000563729 -0.000127646 11 8 -0.000357495 0.000183266 0.000232065 12 8 -0.000136603 -0.000118105 0.000067353 13 1 0.000107505 0.000009594 -0.000029043 14 8 -0.000011768 -0.000210180 0.000042101 15 1 -0.000022726 0.000051911 -0.000092412 16 6 -0.000947052 -0.001730918 -0.000066030 17 8 -0.000029266 -0.000325188 0.000483355 18 8 0.000695324 0.000927483 -0.000141057 19 6 0.000261745 0.000693991 0.000151500 20 1 0.000025971 -0.000053295 0.000144613 21 1 0.000106723 -0.000162471 0.000044054 22 1 0.000036507 0.000209576 0.000099998 23 6 0.000484557 0.000349774 -0.000339178 24 6 -0.000214269 0.000838847 -0.000285809 25 6 0.000814876 0.000200006 -0.000099741 26 6 -0.000247345 0.000521911 0.000028629 27 6 0.000132419 -0.000088119 0.000171635 28 1 -0.000028831 -0.000053696 0.000373010 29 1 -0.000087270 -0.000252057 -0.000345809 30 1 -0.000030538 -0.000160135 0.000026735 31 1 -0.000119119 -0.000041085 0.000057335 32 1 0.000248762 0.000240781 0.000213712 33 8 -0.000441883 -0.000475205 -0.000117222 34 8 -0.000197526 -0.000468987 0.001102827 35 8 -0.000303233 -0.000534099 0.000312476 36 1 -0.000165189 -0.000405600 0.000217736 37 8 -0.000231808 -0.000401454 -0.000093234 38 1 0.000045084 -0.000058115 -0.000123455 39 6 0.000410722 -0.000357733 0.000448600 40 8 -0.000203340 -0.000061879 -0.000012909 41 8 -0.000158565 -0.000021454 -0.000235205 42 6 0.000027081 0.000020566 -0.000100323 43 1 0.000015695 -0.000042671 0.000080911 44 1 -0.000043893 0.000031781 0.000007318 45 1 0.000054211 0.000000244 -0.000046858 46 6 -0.000411768 -0.000511783 0.000403902 47 6 -0.000326934 -0.001006189 0.000137984 48 6 0.000019809 0.000397298 0.000306639 49 6 0.000047605 0.001129563 0.000101973 50 6 -0.000550349 -0.000579349 -0.001560527 51 1 0.000045465 0.000241417 -0.000102586 52 1 0.000359379 -0.000020522 -0.000215162 53 1 -0.000544458 0.000481516 -0.000052208 54 1 0.000413341 -0.000460764 0.000155290 55 1 -0.000349868 0.000181578 -0.000031824 56 8 0.001064127 0.001152710 0.000015654 57 8 -0.000211972 0.000485447 0.000080111 58 8 0.000394723 -0.000381816 -0.000079412 59 1 -0.000554552 -0.000159309 0.000241593 60 8 -0.000003807 -0.000387986 -0.000136158 61 1 -0.000359717 -0.000206416 -0.000241565 62 6 -0.000366848 0.000655766 0.000350218 63 8 0.000623148 -0.000202658 -0.000831629 64 8 0.000586642 0.000030532 0.000445799 65 6 -0.000720825 -0.000106414 0.000001060 66 1 0.000184543 0.000021678 -0.000066808 67 1 0.000195431 0.000299736 -0.000207827 68 1 0.000065702 -0.000073463 0.000045994 69 6 -0.000601804 0.000204329 0.000097133 70 6 -0.000761379 -0.001245517 0.000000281 71 6 0.001254587 0.000953479 -0.000515555 72 6 -0.000111297 -0.000514610 -0.000511998 73 6 0.000134462 0.000106747 -0.000127588 74 1 0.000081200 -0.000164610 -0.000065776 75 1 0.000254255 -0.000395628 -0.000503323 76 1 -0.000054479 0.000074256 0.000135590 77 1 0.000049597 -0.000135521 -0.000008382 78 1 0.000310750 0.000286574 -0.000223355 79 8 0.000268979 0.000426133 0.000357200 80 8 -0.000287631 0.000747939 0.000755698 81 1 -0.000091747 -0.000635236 -0.000200071 82 8 -0.001051469 0.000955892 -0.000208745 83 1 0.000793002 -0.000463158 0.000447039 84 8 -0.000045266 0.000333742 0.000084273 85 1 -0.000091720 -0.000647015 0.000126371 86 6 0.001004330 -0.001007871 0.000844830 87 8 -0.000101896 0.000279019 -0.000240101 88 8 -0.000275442 0.000576384 -0.000262789 89 1 -0.000182505 0.000045674 -0.000111582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001730918 RMS 0.000410336 Leave Link 716 at Sat Mar 29 15:41:15 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 0.002617781 RMS 0.000359570 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 = .35957D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 DE= -4.31D-04 DEPred=-6.70D-04 R= 6.42D-01 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 2.7480D+00 1.1148D+00 Trust test= 6.42D-01 RLast= 3.72D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 1 0 0 0 0 -1 1 0 -1 0 0 1 0 -1 1 ITU= 0 1 0 Eigenvalues --- 0.00058 0.00277 0.00353 0.00486 0.00517 Eigenvalues --- 0.00542 0.00554 0.00561 0.00611 0.00642 Eigenvalues --- 0.00726 0.00921 0.01002 0.01085 0.01123 Eigenvalues --- 0.01240 0.01279 0.01349 0.01362 0.01374 Eigenvalues --- 0.01397 0.01411 0.01431 0.01497 0.01526 Eigenvalues --- 0.01536 0.01568 0.01575 0.01583 0.01623 Eigenvalues --- 0.01786 0.01815 0.01935 0.02014 0.02208 Eigenvalues --- 0.02237 0.02257 0.02302 0.02465 0.02624 Eigenvalues --- 0.02949 0.03057 0.03123 0.03307 0.03480 Eigenvalues --- 0.03655 0.03928 0.04016 0.04313 0.04355 Eigenvalues --- 0.04424 0.04463 0.04485 0.04579 0.04745 Eigenvalues --- 0.04754 0.04848 0.04891 0.04912 0.04942 Eigenvalues --- 0.05001 0.05072 0.05121 0.05273 0.05354 Eigenvalues --- 0.05381 0.05511 0.05539 0.05696 0.05746 Eigenvalues --- 0.05861 0.05901 0.06086 0.06220 0.06375 Eigenvalues --- 0.06398 0.06550 0.06706 0.06728 0.06789 Eigenvalues --- 0.06881 0.06927 0.07051 0.07221 0.07247 Eigenvalues --- 0.07329 0.07446 0.07481 0.07632 0.07769 Eigenvalues --- 0.08076 0.08324 0.08654 0.08841 0.09409 Eigenvalues --- 0.09550 0.09633 0.09762 0.10168 0.10233 Eigenvalues --- 0.10344 0.10607 0.10689 0.10790 0.10831 Eigenvalues --- 0.11460 0.11776 0.12031 0.12161 0.12983 Eigenvalues --- 0.13196 0.14739 0.15137 0.15686 0.15762 Eigenvalues --- 0.15863 0.15939 0.15972 0.15993 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16003 0.16004 Eigenvalues --- 0.16006 0.16009 0.16029 0.16052 0.16103 Eigenvalues --- 0.16154 0.16219 0.16577 0.16656 0.16785 Eigenvalues --- 0.17225 0.17574 0.17592 0.18018 0.18680 Eigenvalues --- 0.18910 0.19360 0.19497 0.19541 0.20017 Eigenvalues --- 0.20186 0.20545 0.20804 0.21257 0.21390 Eigenvalues --- 0.22445 0.22885 0.23573 0.23990 0.24372 Eigenvalues --- 0.24522 0.24887 0.24975 0.25002 0.25033 Eigenvalues --- 0.25060 0.25222 0.25336 0.25629 0.25693 Eigenvalues --- 0.26304 0.26547 0.26635 0.27082 0.27189 Eigenvalues --- 0.27465 0.27617 0.27704 0.27873 0.28020 Eigenvalues --- 0.28111 0.28746 0.29574 0.30258 0.30434 Eigenvalues --- 0.30500 0.30607 0.30665 0.30706 0.30740 Eigenvalues --- 0.30764 0.30810 0.30914 0.30935 0.30981 Eigenvalues --- 0.31015 0.31082 0.31121 0.31146 0.31169 Eigenvalues --- 0.31227 0.31272 0.31479 0.31571 0.31597 Eigenvalues --- 0.31732 0.31778 0.31852 0.31888 0.31911 Eigenvalues --- 0.31938 0.31946 0.32302 0.33088 0.33500 Eigenvalues --- 0.33691 0.33946 0.34831 0.36501 0.37029 Eigenvalues --- 0.38226 0.38692 0.39688 0.40554 0.40695 Eigenvalues --- 0.40825 0.40858 0.41096 0.41853 0.42068 Eigenvalues --- 0.42124 0.42300 0.42450 0.42459 0.43052 Eigenvalues --- 0.43383 0.43643 0.43749 0.44084 0.44138 Eigenvalues --- 0.44597 0.44948 0.45511 0.46258 0.47071 Eigenvalues --- 0.52277 0.52553 0.52850 0.52887 0.53145 Eigenvalues --- 0.53356 0.53580 0.53651 0.53723 0.53906 Eigenvalues --- 0.54020 0.54053 0.54113 0.54306 0.54389 Eigenvalues --- 0.60310 0.75368 0.89091 0.89603 0.89871 Eigenvalues --- 0.90373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.57835285D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.21D-04 SmlDif= 1.00D-05 RMS Error= 0.1381323576D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.77995 0.37451 -0.18987 -0.17316 0.20856 Iteration 1 RMS(Cart)= 0.04458951 RMS(Int)= 0.01301993 Iteration 2 RMS(Cart)= 0.01312166 RMS(Int)= 0.00107563 Iteration 3 RMS(Cart)= 0.00108879 RMS(Int)= 0.00002492 Iteration 4 RMS(Cart)= 0.00000420 RMS(Int)= 0.00002479 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002479 ITry= 1 IFail=0 DXMaxC= 4.81D-01 DCOld= 1.00D+10 DXMaxT= 1.63D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53981 -0.00013 -0.00002 0.00023 0.00021 2.54002 R2 2.59032 -0.00038 0.00028 -0.00079 -0.00050 2.58981 R3 2.85266 0.00030 0.00028 0.00011 0.00039 2.85305 R4 2.89056 -0.00023 -0.00020 -0.00044 -0.00064 2.88992 R5 2.06975 0.00005 0.00015 -0.00047 -0.00032 2.06943 R6 2.76795 0.00024 0.00104 -0.00020 0.00084 2.76879 R7 2.60997 -0.00057 -0.00028 0.00005 -0.00023 2.60975 R8 2.90814 0.00007 -0.00013 -0.00028 -0.00041 2.90773 R9 2.06433 0.00011 0.00015 0.00017 0.00032 2.06465 R10 2.67132 -0.00011 -0.00022 -0.00026 -0.00048 2.67083 R11 2.84466 0.00011 0.00006 -0.00024 -0.00018 2.84448 R12 2.07802 0.00009 0.00012 0.00014 0.00026 2.07828 R13 2.70894 0.00015 -0.00014 0.00044 0.00030 2.70924 R14 2.05029 0.00004 0.00006 -0.00003 0.00004 2.05032 R15 2.72367 -0.00007 0.00009 -0.00008 0.00001 2.72368 R16 1.83530 -0.00004 -0.00001 0.00005 0.00003 1.83533 R17 1.83322 -0.00004 -0.00001 -0.00004 -0.00006 1.83316 R18 2.54136 0.00101 0.00027 0.00028 0.00055 2.54191 R19 2.28845 -0.00027 0.00000 -0.00003 -0.00003 2.28842 R20 2.72546 -0.00001 -0.00011 0.00092 0.00082 2.72627 R21 2.06683 -0.00001 0.00003 -0.00046 -0.00043 2.06639 R22 2.06198 0.00002 -0.00004 0.00019 0.00015 2.06213 R23 2.06345 0.00009 0.00006 0.00022 0.00029 2.06374 R24 2.89493 0.00027 -0.00015 0.00051 0.00036 2.89529 R25 2.08091 0.00024 0.00024 -0.00011 0.00013 2.08105 R26 2.69734 0.00032 -0.00001 0.00063 0.00062 2.69796 R27 2.87876 0.00027 0.00008 0.00019 0.00027 2.87903 R28 2.91804 -0.00060 0.00030 -0.00071 -0.00040 2.91764 R29 2.07423 0.00000 0.00009 0.00022 0.00031 2.07454 R30 2.66377 0.00066 -0.00003 0.00070 0.00067 2.66444 R31 2.66535 -0.00031 -0.00016 -0.00082 -0.00098 2.66437 R32 2.90611 -0.00019 0.00027 -0.00050 -0.00023 2.90587 R33 2.07820 0.00022 0.00002 -0.00026 -0.00024 2.07796 R34 2.67794 -0.00080 0.00010 0.00010 0.00020 2.67814 R35 2.90967 -0.00067 -0.00011 -0.00049 -0.00060 2.90908 R36 2.06916 0.00004 0.00017 -0.00019 -0.00002 2.06914 R37 2.67266 -0.00026 0.00014 -0.00020 -0.00007 2.67259 R38 2.06762 0.00011 0.00001 0.00046 0.00047 2.06809 R39 2.69084 0.00032 0.00032 -0.00026 0.00005 2.69090 R40 1.84002 -0.00033 0.00002 0.00034 0.00036 1.84038 R41 1.83995 0.00003 0.00006 0.00005 0.00010 1.84005 R42 2.52723 0.00001 0.00000 0.00029 0.00028 2.52752 R43 2.29567 0.00003 0.00004 -0.00007 -0.00003 2.29563 R44 2.72275 -0.00001 0.00002 -0.00012 -0.00010 2.72265 R45 2.06507 0.00009 0.00010 0.00005 0.00014 2.06521 R46 2.06469 0.00004 0.00009 0.00001 0.00010 2.06479 R47 2.05913 0.00007 0.00010 0.00007 0.00017 2.05930 R48 2.93337 0.00101 -0.00055 0.00224 0.00169 2.93506 R49 2.06813 0.00012 0.00022 -0.00102 -0.00080 2.06733 R50 2.71666 0.00010 -0.00054 0.00413 0.00359 2.72026 R51 2.87391 0.00037 -0.00029 -0.00003 -0.00032 2.87359 R52 2.94141 0.00007 0.00025 0.00196 0.00220 2.94360 R53 2.06568 -0.00014 0.00009 0.00026 0.00036 2.06604 R54 2.70520 0.00022 0.00004 0.00236 0.00239 2.70760 R55 2.65176 0.00033 -0.00020 -0.00194 -0.00214 2.64962 R56 2.90247 0.00045 -0.00002 0.00112 0.00110 2.90356 R57 2.07556 -0.00001 0.00009 -0.00004 0.00005 2.07561 R58 2.66817 -0.00030 0.00020 -0.00160 -0.00140 2.66677 R59 2.93762 -0.00102 0.00007 -0.00085 -0.00078 2.93684 R60 2.06425 0.00007 0.00026 -0.00035 -0.00010 2.06415 R61 2.69047 -0.00008 0.00065 -0.00149 -0.00083 2.68963 R62 2.06763 -0.00022 0.00012 -0.00030 -0.00017 2.06746 R63 2.70213 0.00034 -0.00011 -0.00018 -0.00029 2.70185 R64 1.84362 -0.00048 0.00009 -0.00051 -0.00043 1.84320 R65 1.83737 -0.00041 -0.00010 0.00032 0.00022 1.83759 R66 2.51565 -0.00102 0.00048 -0.00271 -0.00222 2.51343 R67 2.30082 -0.00048 0.00032 -0.00018 0.00014 2.30096 R68 2.73650 0.00016 -0.00016 0.00058 0.00042 2.73692 R69 2.06332 0.00013 0.00010 0.00037 0.00047 2.06379 R70 2.06470 -0.00017 0.00013 -0.00046 -0.00033 2.06437 R71 2.05884 0.00006 0.00018 -0.00009 0.00009 2.05893 R72 2.92210 -0.00003 0.00017 0.00029 0.00044 2.92254 R73 2.07117 0.00012 0.00002 0.00022 0.00024 2.07140 R74 2.70107 0.00030 0.00007 0.00056 0.00060 2.70167 R75 2.92367 -0.00025 0.00045 -0.00038 0.00007 2.92374 R76 2.91578 -0.00079 0.00154 -0.01008 -0.00855 2.90723 R77 2.07169 -0.00013 0.00020 -0.00022 -0.00001 2.07167 R78 2.75469 -0.00012 -0.00046 0.00228 0.00187 2.75656 R79 2.59182 -0.00035 0.00085 -0.00195 -0.00110 2.59072 R80 2.91485 0.00048 -0.00061 0.00279 0.00217 2.91702 R81 2.07761 -0.00031 0.00012 0.00156 0.00168 2.07929 R82 2.69475 0.00024 0.00011 -0.00637 -0.00627 2.68849 R83 2.90391 -0.00038 0.00000 -0.00185 -0.00182 2.90209 R84 2.07024 0.00002 0.00024 -0.00002 0.00021 2.07046 R85 2.67311 0.00018 -0.00078 0.00214 0.00136 2.67447 R86 2.07041 0.00009 0.00010 0.00027 0.00036 2.07077 R87 1.84655 -0.00050 0.00012 -0.00338 -0.00326 1.84330 R88 1.83240 -0.00025 0.00006 0.00166 0.00171 1.83411 R89 1.84919 -0.00012 -0.00006 0.00088 0.00082 1.85001 R90 2.52554 0.00022 0.00001 -0.00053 -0.00052 2.52501 R91 2.28953 -0.00022 0.00008 -0.00001 0.00006 2.28959 R92 1.85997 -0.00011 -0.00017 0.00012 -0.00005 1.85992 A1 2.15730 -0.00011 -0.00045 0.00031 -0.00014 2.15715 A2 2.10508 -0.00014 -0.00022 -0.00062 -0.00085 2.10424 A3 2.01936 0.00024 0.00067 0.00015 0.00082 2.02018 A4 1.92438 -0.00003 -0.00008 0.00156 0.00148 1.92586 A5 1.90037 0.00015 -0.00066 0.00044 -0.00022 1.90016 A6 1.92523 0.00063 0.00033 -0.00072 -0.00039 1.92484 A7 1.87905 0.00007 0.00010 -0.00043 -0.00033 1.87872 A8 1.96404 -0.00002 0.00034 0.00115 0.00149 1.96553 A9 1.86838 -0.00083 -0.00007 -0.00212 -0.00219 1.86619 A10 1.89000 -0.00027 -0.00035 0.00029 -0.00006 1.88993 A11 1.89314 0.00011 0.00012 0.00035 0.00047 1.89361 A12 1.96221 0.00012 0.00011 -0.00053 -0.00042 1.96179 A13 1.89858 0.00017 0.00001 0.00024 0.00025 1.89883 A14 1.95288 -0.00001 0.00000 -0.00012 -0.00012 1.95276 A15 1.86531 -0.00011 0.00013 -0.00020 -0.00007 1.86523 A16 1.92340 -0.00002 0.00008 0.00044 0.00052 1.92392 A17 1.87587 -0.00007 0.00012 -0.00086 -0.00074 1.87513 A18 1.85887 0.00009 -0.00037 0.00108 0.00070 1.85957 A19 1.91229 -0.00002 0.00018 -0.00016 0.00002 1.91231 A20 1.96532 0.00005 -0.00010 0.00003 -0.00006 1.96526 A21 1.92548 -0.00003 0.00009 -0.00055 -0.00046 1.92502 A22 2.13115 0.00013 0.00014 -0.00022 -0.00008 2.13107 A23 2.05283 0.00000 0.00006 0.00031 0.00037 2.05320 A24 2.09871 -0.00014 -0.00022 -0.00007 -0.00029 2.09842 A25 2.01501 -0.00002 -0.00010 -0.00037 -0.00047 2.01454 A26 2.05971 -0.00083 -0.00042 0.00209 0.00167 2.06138 A27 1.88299 0.00007 -0.00023 0.00020 -0.00003 1.88296 A28 1.88819 -0.00009 -0.00011 -0.00014 -0.00025 1.88794 A29 2.08739 0.00168 0.00153 0.00084 0.00218 2.08957 A30 2.10066 -0.00052 -0.00046 -0.00046 -0.00111 2.09955 A31 2.09511 -0.00117 -0.00130 -0.00058 -0.00208 2.09304 A32 2.14783 0.00262 0.00150 0.00134 0.00284 2.15067 A33 1.94379 0.00015 0.00021 0.00014 0.00035 1.94414 A34 1.92892 0.00031 -0.00051 0.00132 0.00080 1.92973 A35 1.83260 -0.00028 -0.00032 -0.00070 -0.00102 1.83158 A36 1.92516 -0.00008 0.00055 -0.00110 -0.00055 1.92460 A37 1.90436 0.00001 0.00010 -0.00015 -0.00005 1.90431 A38 1.92701 -0.00013 -0.00006 0.00052 0.00046 1.92748 A39 1.89637 -0.00018 0.00027 -0.00004 0.00022 1.89659 A40 1.93891 -0.00019 -0.00044 -0.00099 -0.00143 1.93748 A41 1.95152 0.00034 -0.00081 0.00383 0.00302 1.95454 A42 1.90677 0.00025 0.00052 -0.00101 -0.00049 1.90628 A43 1.85662 -0.00013 0.00024 -0.00068 -0.00044 1.85618 A44 1.91138 -0.00008 0.00028 -0.00117 -0.00089 1.91049 A45 1.92858 0.00011 -0.00015 -0.00028 -0.00042 1.92816 A46 1.95615 -0.00015 0.00110 -0.00181 -0.00072 1.95544 A47 1.88238 0.00017 0.00009 0.00061 0.00070 1.88308 A48 1.82240 0.00031 0.00010 0.00109 0.00119 1.82358 A49 1.91826 -0.00021 -0.00128 0.00096 -0.00033 1.91794 A50 1.95620 -0.00024 0.00008 -0.00054 -0.00046 1.95574 A51 1.92169 0.00025 0.00060 0.00032 0.00092 1.92261 A52 1.85783 -0.00033 0.00014 -0.00067 -0.00053 1.85730 A53 1.96228 0.00019 -0.00091 0.00084 -0.00007 1.96221 A54 1.88923 0.00011 0.00046 -0.00028 0.00018 1.88942 A55 1.90069 -0.00056 -0.00020 -0.00028 -0.00049 1.90020 A56 1.93068 0.00037 -0.00004 0.00004 0.00001 1.93068 A57 1.91557 0.00022 0.00002 0.00030 0.00033 1.91589 A58 1.88139 -0.00011 0.00053 0.00056 0.00109 1.88248 A59 1.96792 0.00028 0.00000 -0.00092 -0.00092 1.96700 A60 1.90097 -0.00003 -0.00058 0.00076 0.00019 1.90116 A61 1.94588 -0.00053 0.00006 -0.00152 -0.00146 1.94442 A62 1.84885 0.00017 -0.00005 0.00097 0.00092 1.84977 A63 1.90356 0.00052 -0.00024 0.00254 0.00229 1.90585 A64 1.88447 -0.00051 0.00068 -0.00427 -0.00359 1.88088 A65 1.92193 -0.00006 -0.00020 0.00148 0.00127 1.92320 A66 1.91921 0.00003 0.00074 -0.00235 -0.00161 1.91760 A67 1.91559 0.00014 -0.00039 0.00280 0.00241 1.91800 A68 1.91878 -0.00012 -0.00056 -0.00030 -0.00086 1.91792 A69 1.97395 -0.00004 0.00041 -0.00128 -0.00087 1.97308 A70 2.03729 -0.00034 -0.00052 -0.00158 -0.00210 2.03519 A71 1.91222 -0.00043 -0.00001 0.00058 0.00058 1.91279 A72 1.87324 -0.00025 0.00081 -0.00220 -0.00139 1.87185 A73 1.96541 -0.00003 0.00041 -0.00164 -0.00124 1.96417 A74 2.14465 0.00022 -0.00002 0.00230 0.00227 2.14692 A75 2.17112 -0.00017 -0.00034 -0.00095 -0.00130 2.16982 A76 2.01198 0.00021 -0.00006 0.00048 0.00042 2.01240 A77 1.92691 -0.00003 -0.00001 -0.00009 -0.00010 1.92681 A78 1.92609 -0.00003 -0.00001 -0.00009 -0.00010 1.92599 A79 1.83859 -0.00002 -0.00004 -0.00002 -0.00007 1.83852 A80 1.90489 0.00003 0.00004 0.00015 0.00019 1.90508 A81 1.93400 0.00002 0.00000 0.00008 0.00008 1.93409 A82 1.93291 0.00003 0.00002 -0.00004 -0.00002 1.93289 A83 1.90105 -0.00018 0.00023 -0.00082 -0.00059 1.90046 A84 1.91657 -0.00043 -0.00072 0.00248 0.00177 1.91834 A85 1.90362 0.00136 -0.00100 -0.00059 -0.00160 1.90202 A86 1.90820 0.00037 0.00031 -0.00071 -0.00041 1.90779 A87 1.88866 -0.00078 0.00091 -0.00068 0.00023 1.88889 A88 1.94507 -0.00035 0.00030 0.00025 0.00054 1.94561 A89 1.93784 -0.00012 0.00007 -0.00102 -0.00095 1.93689 A90 1.95341 0.00021 0.00020 0.00006 0.00026 1.95366 A91 1.89928 0.00079 -0.00076 0.00381 0.00305 1.90233 A92 1.82044 0.00007 0.00070 -0.00254 -0.00184 1.81860 A93 1.92984 0.00001 0.00052 0.00045 0.00096 1.93081 A94 1.92251 -0.00102 -0.00067 -0.00105 -0.00172 1.92080 A95 1.89878 -0.00006 0.00031 0.00241 0.00272 1.90150 A96 1.87981 0.00015 -0.00011 -0.00091 -0.00102 1.87879 A97 1.96259 -0.00001 -0.00020 0.00100 0.00080 1.96339 A98 1.89735 0.00006 -0.00023 0.00002 -0.00021 1.89713 A99 1.87944 0.00020 0.00046 -0.00027 0.00019 1.87963 A100 1.94465 -0.00033 -0.00022 -0.00215 -0.00237 1.94228 A101 1.91144 0.00002 0.00066 0.00069 0.00135 1.91279 A102 1.90791 0.00036 -0.00026 0.00012 -0.00014 1.90776 A103 1.92224 -0.00007 -0.00051 0.00253 0.00200 1.92425 A104 1.90985 -0.00031 -0.00028 -0.00186 -0.00214 1.90771 A105 1.95625 0.00030 -0.00012 0.00210 0.00196 1.95821 A106 1.85501 -0.00030 0.00050 -0.00375 -0.00325 1.85176 A107 1.88753 0.00051 -0.00061 0.00206 0.00145 1.88898 A108 1.93418 -0.00126 -0.00051 0.00001 -0.00050 1.93368 A109 1.92026 0.00077 -0.00043 0.00171 0.00130 1.92156 A110 1.91279 0.00050 0.00058 0.00087 0.00147 1.91426 A111 1.89638 -0.00029 0.00065 -0.00245 -0.00180 1.89458 A112 1.91215 -0.00021 0.00032 -0.00220 -0.00189 1.91026 A113 1.94748 0.00013 -0.00010 -0.00001 -0.00012 1.94737 A114 2.05204 -0.00053 0.00083 -0.00175 -0.00092 2.05113 A115 1.86933 -0.00057 0.00022 -0.00131 -0.00110 1.86823 A116 1.87047 0.00016 0.00026 -0.00236 -0.00211 1.86836 A117 1.98425 0.00028 0.00011 0.00108 0.00118 1.98542 A118 2.10999 0.00017 -0.00045 -0.00108 -0.00154 2.10845 A119 2.18874 -0.00044 0.00058 -0.00003 0.00054 2.18929 A120 2.02313 -0.00079 0.00068 -0.00155 -0.00087 2.02225 A121 1.92746 -0.00031 0.00037 -0.00204 -0.00167 1.92578 A122 1.89972 0.00040 -0.00047 0.00221 0.00174 1.90146 A123 1.83617 -0.00012 0.00003 -0.00151 -0.00148 1.83469 A124 1.92237 -0.00013 0.00020 0.00119 0.00139 1.92376 A125 1.93745 0.00002 -0.00010 -0.00128 -0.00138 1.93607 A126 1.93876 0.00014 -0.00005 0.00135 0.00130 1.94006 A127 1.88716 -0.00003 0.00084 -0.00234 -0.00149 1.88568 A128 1.98082 -0.00016 -0.00125 0.00155 0.00017 1.98099 A129 1.96678 0.00031 0.00135 -0.00136 0.00004 1.96683 A130 1.83542 0.00003 -0.00068 0.00032 -0.00033 1.83509 A131 1.86623 -0.00012 -0.00082 0.00106 0.00022 1.86645 A132 1.91875 -0.00006 0.00044 0.00080 0.00128 1.92003 A133 1.91869 0.00046 0.00088 -0.00169 -0.00082 1.91787 A134 1.89982 0.00008 0.00024 0.00024 0.00043 1.90025 A135 1.97539 -0.00104 0.00030 0.00061 0.00097 1.97637 A136 1.88225 0.00000 0.00040 -0.00080 -0.00034 1.88191 A137 1.89351 0.00014 -0.00051 -0.00116 -0.00170 1.89181 A138 1.89184 0.00039 -0.00135 0.00279 0.00143 1.89327 A139 1.95379 -0.00027 -0.00062 -0.00097 -0.00173 1.95206 A140 1.88806 -0.00009 0.00122 -0.00349 -0.00220 1.88586 A141 1.86047 0.00016 0.00339 -0.01228 -0.00886 1.85161 A142 1.90697 0.00009 -0.00049 -0.00021 -0.00070 1.90628 A143 1.93265 0.00009 -0.00323 0.01517 0.01200 1.94465 A144 1.92102 0.00002 -0.00017 0.00121 0.00104 1.92206 A145 1.94044 0.00017 -0.00179 0.00497 0.00310 1.94354 A146 1.86010 -0.00026 0.00070 -0.00196 -0.00127 1.85883 A147 1.95101 0.00047 0.00092 -0.00433 -0.00334 1.94767 A148 1.87505 0.00033 0.00048 -0.00127 -0.00075 1.87430 A149 1.97818 -0.00064 -0.00055 0.00473 0.00418 1.98235 A150 1.85112 -0.00007 0.00043 -0.00290 -0.00248 1.84863 A151 1.89090 0.00078 -0.00068 0.00470 0.00400 1.89490 A152 1.94045 -0.00061 -0.00084 0.00081 0.00000 1.94045 A153 1.90380 -0.00005 0.00119 -0.00227 -0.00110 1.90270 A154 1.90882 -0.00015 -0.00029 -0.00418 -0.00453 1.90429 A155 1.90657 -0.00008 0.00121 -0.00019 0.00106 1.90763 A156 1.91291 0.00012 -0.00054 0.00115 0.00062 1.91354 A157 1.97800 -0.00008 0.00037 -0.00206 -0.00177 1.97623 A158 1.85818 -0.00056 -0.00083 0.00905 0.00822 1.86639 A159 1.88121 0.00101 -0.00061 -0.00116 -0.00177 1.87944 A160 1.89197 0.00013 0.00028 0.00098 0.00127 1.89323 A161 1.97809 0.00016 0.00041 0.00080 0.00112 1.97921 A162 2.15883 0.00012 0.00064 -0.00066 -0.00011 2.15872 A163 2.14571 -0.00026 -0.00093 0.00045 -0.00057 2.14514 A164 1.86096 0.00007 -0.00060 0.00103 0.00042 1.86139 D1 0.00065 -0.00003 -0.00014 0.00073 0.00059 0.00124 D2 -3.10713 0.00001 0.00022 0.00047 0.00069 -3.10643 D3 3.08203 -0.00015 -0.00010 -0.00277 -0.00286 3.07916 D4 -0.02575 -0.00011 0.00026 -0.00302 -0.00276 -0.02851 D5 -0.30539 0.00010 -0.00066 -0.00143 -0.00208 -0.30748 D6 2.89371 0.00022 -0.00066 0.00193 0.00127 2.89498 D7 2.67033 0.00068 0.00348 0.01223 0.01571 2.68604 D8 -0.47868 -0.00063 -0.00760 -0.01822 -0.02582 -0.50450 D9 -0.52692 0.00056 0.00348 0.00901 0.01249 -0.51443 D10 2.60726 -0.00075 -0.00761 -0.02143 -0.02904 2.57822 D11 0.94636 0.00007 -0.00140 0.00152 0.00012 0.94649 D12 -1.11131 -0.00005 -0.00128 0.00088 -0.00040 -1.11171 D13 3.11302 -0.00005 -0.00158 0.00122 -0.00036 3.11266 D14 -1.11151 -0.00009 -0.00107 0.00087 -0.00020 -1.11171 D15 3.11400 -0.00021 -0.00095 0.00023 -0.00073 3.11328 D16 1.05515 -0.00021 -0.00126 0.00057 -0.00069 1.05446 D17 3.12624 0.00047 -0.00079 0.00359 0.00280 3.12905 D18 1.06857 0.00035 -0.00067 0.00295 0.00228 1.07085 D19 -0.99028 0.00034 -0.00097 0.00329 0.00232 -0.98796 D20 0.86037 0.00014 0.00129 0.00066 0.00196 0.86233 D21 -1.22593 0.00006 0.00170 -0.00120 0.00050 -1.22543 D22 2.94162 0.00051 0.00129 -0.00115 0.00014 2.94176 D23 -2.80844 0.00000 0.00333 -0.00744 -0.00412 -2.81256 D24 -0.65138 0.00041 0.00371 -0.00513 -0.00142 -0.65280 D25 1.40961 -0.00004 0.00397 -0.00634 -0.00237 1.40724 D26 0.80559 0.00004 0.00060 -0.00165 -0.00106 0.80454 D27 2.88848 -0.00005 0.00093 -0.00211 -0.00118 2.88730 D28 -1.33114 -0.00007 0.00090 -0.00262 -0.00172 -1.33286 D29 2.85979 0.00011 0.00055 -0.00094 -0.00039 2.85940 D30 -1.34051 0.00003 0.00088 -0.00139 -0.00051 -1.34102 D31 0.72305 0.00001 0.00085 -0.00190 -0.00106 0.72200 D32 -1.36663 0.00009 0.00071 -0.00111 -0.00039 -1.36703 D33 0.71625 0.00000 0.00104 -0.00156 -0.00051 0.71574 D34 2.77982 -0.00002 0.00101 -0.00208 -0.00106 2.77876 D35 -0.91313 0.00019 0.00330 -0.01361 -0.01031 -0.92344 D36 1.21827 -0.00008 0.00292 -0.01370 -0.01079 1.20748 D37 -2.98837 0.00006 0.00301 -0.01361 -0.01060 -2.99897 D38 -0.27629 -0.00006 0.00020 0.00090 0.00110 -0.27520 D39 2.83061 -0.00010 -0.00017 0.00117 0.00100 2.83161 D40 -2.33690 0.00005 -0.00010 0.00178 0.00168 -2.33522 D41 0.77001 0.00001 -0.00046 0.00205 0.00158 0.77159 D42 1.79644 0.00007 -0.00028 0.00258 0.00230 1.79874 D43 -1.37984 0.00003 -0.00064 0.00285 0.00221 -1.37763 D44 2.83567 0.00009 0.00258 -0.01052 -0.00794 2.82773 D45 0.72558 0.00002 0.00279 -0.01180 -0.00901 0.71657 D46 -1.41688 0.00004 0.00256 -0.01121 -0.00865 -1.42553 D47 2.06863 0.00093 0.00632 0.00524 0.01157 2.08020 D48 -2.12953 0.00097 0.00747 0.00139 0.00885 -2.12067 D49 -0.03442 0.00048 0.00708 -0.00072 0.00636 -0.02805 D50 -0.39976 -0.00051 0.00225 -0.03748 -0.03523 -0.43498 D51 2.74923 0.00079 0.01328 -0.00714 0.00614 2.75537 D52 -0.51427 -0.00032 -0.00291 -0.00191 -0.00483 -0.51910 D53 1.63208 -0.00009 -0.00242 -0.00229 -0.00471 1.62737 D54 -2.57305 -0.00025 -0.00295 -0.00140 -0.00434 -2.57740 D55 -3.11421 -0.00021 0.00100 -0.01063 -0.00964 -3.12385 D56 1.10562 0.00008 -0.00011 -0.00558 -0.00569 1.09993 D57 -1.00728 0.00012 0.00036 -0.00551 -0.00514 -1.01243 D58 1.07093 -0.00028 0.00045 -0.00874 -0.00829 1.06264 D59 -0.99242 0.00001 -0.00066 -0.00369 -0.00435 -0.99677 D60 -3.10533 0.00005 -0.00019 -0.00362 -0.00380 -3.10913 D61 -1.07032 -0.00029 0.00099 -0.00925 -0.00826 -1.07858 D62 -3.13367 0.00000 -0.00012 -0.00420 -0.00432 -3.13799 D63 1.03662 0.00005 0.00035 -0.00412 -0.00377 1.03284 D64 1.05348 -0.00004 -0.00050 0.00501 0.00451 1.05799 D65 -1.03839 0.00015 -0.00090 0.00634 0.00544 -1.03294 D66 -3.06545 0.00020 -0.00164 0.00838 0.00675 -3.05870 D67 2.70625 -0.00005 -0.00009 0.01124 0.01115 2.71740 D68 -0.50073 0.00013 0.00054 0.00635 0.00688 -0.49384 D69 -1.50923 -0.00017 -0.00007 0.01289 0.01282 -1.49641 D70 1.56698 0.00002 0.00056 0.00799 0.00855 1.57553 D71 0.54940 0.00001 0.00083 0.01071 0.01154 0.56093 D72 -2.65758 0.00020 0.00146 0.00581 0.00727 -2.65031 D73 2.97510 0.00016 -0.00208 0.00088 -0.00120 2.97391 D74 0.93118 0.00010 -0.00302 0.00143 -0.00159 0.92959 D75 -1.18540 -0.00024 -0.00253 0.00132 -0.00121 -1.18661 D76 0.95040 -0.00020 -0.00278 0.00082 -0.00196 0.94844 D77 -1.09352 -0.00027 -0.00373 0.00136 -0.00236 -1.09588 D78 3.07309 -0.00061 -0.00324 0.00125 -0.00198 3.07111 D79 -1.21098 0.00008 -0.00367 0.00227 -0.00141 -1.21239 D80 3.02828 0.00002 -0.00461 0.00281 -0.00181 3.02648 D81 0.91171 -0.00033 -0.00413 0.00270 -0.00142 0.91028 D82 -1.03204 0.00007 0.00179 -0.00261 -0.00083 -1.03287 D83 -3.12006 -0.00017 0.00132 -0.00199 -0.00067 -3.12073 D84 1.08745 0.00001 0.00276 -0.00352 -0.00076 1.08669 D85 -2.78175 -0.00060 0.00780 -0.00583 0.00197 -2.77978 D86 -0.67816 -0.00048 0.00693 -0.00523 0.00170 -0.67646 D87 1.34008 -0.00037 0.00629 -0.00361 0.00269 1.34277 D88 -0.90213 -0.00001 0.00232 -0.00146 0.00086 -0.90127 D89 1.16597 0.00001 0.00195 -0.00005 0.00190 1.16788 D90 -3.08275 0.00031 0.00223 0.00097 0.00319 -3.07956 D91 1.12215 -0.00021 0.00309 -0.00225 0.00084 1.12299 D92 -3.09293 -0.00019 0.00272 -0.00084 0.00188 -3.09105 D93 -1.05847 0.00011 0.00299 0.00018 0.00317 -1.05530 D94 -3.06107 -0.00003 0.00319 -0.00253 0.00067 -3.06040 D95 -0.99297 -0.00001 0.00283 -0.00111 0.00171 -0.99125 D96 1.04150 0.00029 0.00310 -0.00010 0.00300 1.04450 D97 0.53994 -0.00019 0.00217 -0.01862 -0.01645 0.52350 D98 2.67455 -0.00015 0.00219 -0.01786 -0.01567 2.65888 D99 -1.53443 -0.00014 0.00261 -0.01835 -0.01574 -1.55017 D100 -1.14495 -0.00040 -0.00079 0.00260 0.00181 -1.14314 D101 0.93015 -0.00006 -0.00025 0.00179 0.00154 0.93169 D102 3.04114 0.00005 -0.00062 0.00357 0.00295 3.04409 D103 3.08228 -0.00037 -0.00111 0.00130 0.00020 3.08247 D104 -1.12581 -0.00003 -0.00057 0.00049 -0.00008 -1.12589 D105 0.98518 0.00008 -0.00094 0.00228 0.00133 0.98652 D106 1.04832 -0.00026 -0.00073 0.00053 -0.00020 1.04813 D107 3.12342 0.00008 -0.00020 -0.00028 -0.00047 3.12295 D108 -1.04877 0.00020 -0.00057 0.00151 0.00094 -1.04783 D109 1.35856 -0.00003 0.00296 0.00234 0.00530 1.36386 D110 -0.80544 -0.00012 0.00289 0.00381 0.00669 -0.79875 D111 -2.87090 0.00009 0.00358 0.00312 0.00670 -2.86421 D112 2.32288 0.00004 -0.00169 0.00004 -0.00167 2.32121 D113 -1.86334 0.00023 -0.00167 0.00241 0.00075 -1.86260 D114 0.25404 -0.00034 -0.00189 0.00079 -0.00109 0.25295 D115 3.09787 0.00012 0.00011 -0.00171 -0.00160 3.09627 D116 0.02283 -0.00009 -0.00055 0.00313 0.00257 0.02540 D117 -1.06474 -0.00001 -0.00071 0.00177 0.00106 -1.06367 D118 1.04262 -0.00002 -0.00067 0.00184 0.00117 1.04380 D119 3.12967 -0.00001 -0.00068 0.00173 0.00106 3.13073 D120 -2.55409 -0.00087 -0.00576 0.01505 0.00928 -2.54481 D121 1.61878 0.00005 -0.00512 0.01325 0.00813 1.62691 D122 -0.47011 0.00018 -0.00625 0.01689 0.01064 -0.45947 D123 1.63994 -0.00095 -0.00586 0.01493 0.00908 1.64901 D124 -0.47038 -0.00003 -0.00522 0.01314 0.00793 -0.46245 D125 -2.55927 0.00010 -0.00634 0.01678 0.01044 -2.54883 D126 -0.49618 -0.00113 -0.00510 0.01342 0.00831 -0.48786 D127 -2.60650 -0.00021 -0.00446 0.01163 0.00716 -2.59933 D128 1.58780 -0.00008 -0.00559 0.01527 0.00967 1.59747 D129 1.24955 -0.00046 0.00169 -0.00602 -0.00432 1.24523 D130 -0.83524 -0.00021 0.00166 -0.00608 -0.00442 -0.83966 D131 -2.92231 0.00074 0.00014 -0.00493 -0.00478 -2.92710 D132 2.03362 0.00010 0.01062 -0.01043 0.00017 2.03380 D133 -1.08724 -0.00034 -0.00424 -0.00866 -0.01288 -1.10012 D134 -2.18387 0.00020 0.01087 -0.01214 -0.00130 -2.18516 D135 0.97845 -0.00023 -0.00399 -0.01037 -0.01435 0.96411 D136 -0.08525 -0.00005 0.01200 -0.01330 -0.00132 -0.08657 D137 3.07707 -0.00049 -0.00286 -0.01153 -0.01437 3.06270 D138 1.63054 -0.00015 -0.00068 0.00842 0.00773 1.63828 D139 -0.42311 -0.00028 -0.00051 0.00759 0.00708 -0.41603 D140 -2.57231 0.00004 -0.00002 0.01029 0.01027 -2.56204 D141 -0.39589 -0.00030 -0.00172 0.01219 0.01046 -0.38543 D142 -2.44955 -0.00042 -0.00155 0.01137 0.00981 -2.43974 D143 1.68443 -0.00010 -0.00106 0.01406 0.01300 1.69744 D144 -2.52471 0.00031 -0.00049 0.01086 0.01036 -2.51434 D145 1.70482 0.00019 -0.00032 0.01003 0.00971 1.71453 D146 -0.44438 0.00050 0.00017 0.01273 0.01290 -0.43148 D147 -0.75913 0.00035 0.00186 -0.00769 -0.00582 -0.76495 D148 -2.85561 0.00034 0.00124 -0.00494 -0.00369 -2.85930 D149 1.35632 0.00079 0.00058 -0.00354 -0.00296 1.35336 D150 -2.37618 -0.00001 0.00112 0.00490 0.00601 -2.37017 D151 -0.24340 0.00036 0.00104 0.00643 0.00747 -0.23593 D152 1.75955 -0.00014 0.00179 0.00300 0.00479 1.76434 D153 1.09543 -0.00009 -0.00212 -0.00341 -0.00554 1.08989 D154 -3.09549 -0.00024 -0.00223 -0.00520 -0.00742 -3.10291 D155 -1.06354 -0.00043 -0.00207 -0.00822 -0.01029 -1.07382 D156 3.13793 0.00009 -0.00222 -0.00315 -0.00537 3.13257 D157 -1.05298 -0.00006 -0.00232 -0.00493 -0.00725 -1.06024 D158 0.97897 -0.00025 -0.00216 -0.00795 -0.01011 0.96885 D159 -1.03615 -0.00015 -0.00235 -0.00588 -0.00822 -1.04437 D160 1.05612 -0.00030 -0.00245 -0.00766 -0.01011 1.04601 D161 3.08807 -0.00049 -0.00229 -0.01068 -0.01297 3.07510 D162 1.12575 0.00012 0.00149 0.00411 0.00560 1.13134 D163 -3.06586 0.00017 0.00206 0.00752 0.00957 -3.05628 D164 -0.98670 0.00018 0.00193 0.00612 0.00805 -0.97865 D165 -2.71918 0.00006 0.00594 -0.01195 -0.00602 -2.72520 D166 -0.63735 0.00024 0.00524 -0.00884 -0.00360 -0.64095 D167 1.44185 0.00006 0.00658 -0.01264 -0.00606 1.43579 D168 1.47293 -0.00020 0.00603 -0.01138 -0.00536 1.46757 D169 -2.72842 -0.00003 0.00533 -0.00827 -0.00295 -2.73136 D170 -0.64922 -0.00021 0.00667 -0.01207 -0.00540 -0.65462 D171 -0.58034 0.00019 0.00566 -0.00682 -0.00115 -0.58149 D172 1.50150 0.00036 0.00496 -0.00370 0.00126 1.50275 D173 -2.70249 0.00018 0.00631 -0.00750 -0.00119 -2.70369 D174 1.40776 0.00013 0.01736 -0.04430 -0.02693 1.38083 D175 -0.72494 -0.00005 0.01698 -0.04842 -0.03146 -0.75640 D176 -2.81066 0.00035 0.01707 -0.04497 -0.02791 -2.83856 D177 2.68203 0.00076 0.00561 0.01898 0.02462 2.70664 D178 -1.50315 0.00071 0.00430 0.01733 0.02160 -1.48155 D179 0.60832 0.00044 0.00387 0.01778 0.02165 0.62997 D180 -3.01537 -0.00054 -0.00694 -0.00345 -0.01043 -3.02580 D181 0.10440 -0.00007 0.00859 -0.00533 0.00330 0.10770 D182 -0.93794 -0.00030 -0.00540 -0.01210 -0.01749 -0.95543 D183 1.17445 -0.00039 -0.00522 -0.01048 -0.01570 1.15875 D184 -3.02969 -0.00009 -0.00549 -0.00861 -0.01411 -3.04380 D185 -2.59354 -0.00023 -0.00828 0.03270 0.02439 -2.56915 D186 1.57201 0.00013 -0.00665 0.03135 0.02467 1.59669 D187 -0.52159 0.00012 -0.00656 0.03258 0.02601 -0.49558 D188 1.66061 -0.00016 -0.00726 0.03293 0.02566 1.68627 D189 -0.45702 0.00020 -0.00563 0.03157 0.02594 -0.43108 D190 -2.55062 0.00019 -0.00554 0.03281 0.02727 -2.52335 D191 -0.53468 -0.00021 -0.00795 0.03169 0.02373 -0.51095 D192 -2.65232 0.00015 -0.00633 0.03034 0.02401 -2.62831 D193 1.53727 0.00014 -0.00623 0.03157 0.02534 1.56261 D194 -0.64586 -0.00029 0.00348 -0.02952 -0.02607 -0.67193 D195 -2.70510 -0.00019 0.00357 -0.02770 -0.02414 -2.72924 D196 1.57476 -0.00004 0.00467 -0.02948 -0.02482 1.54994 D197 2.45806 -0.00033 -0.00277 0.00244 -0.00036 2.45770 D198 -0.71859 0.00023 -0.00236 0.02093 0.01853 -0.70005 D199 -1.75400 -0.00027 -0.00148 -0.00053 -0.00202 -1.75601 D200 1.35254 0.00030 -0.00107 0.01796 0.01688 1.36942 D201 0.22963 -0.00032 -0.00250 0.00079 -0.00166 0.22798 D202 -2.94702 0.00024 -0.00209 0.01929 0.01724 -2.92978 D203 1.50398 0.00019 0.00150 0.02077 0.02222 1.52620 D204 -0.59808 0.00030 0.00168 0.02393 0.02559 -0.57249 D205 -2.66350 0.00024 -0.00065 0.03086 0.03018 -2.63333 D206 -0.55415 -0.00013 0.00030 0.02257 0.02285 -0.53129 D207 -2.65620 -0.00001 0.00049 0.02573 0.02623 -2.62998 D208 1.56156 -0.00007 -0.00184 0.03266 0.03081 1.59237 D209 -2.65890 -0.00001 0.00165 0.01848 0.02011 -2.63879 D210 1.52223 0.00010 0.00184 0.02163 0.02348 1.54571 D211 -0.54319 0.00004 -0.00049 0.02857 0.02806 -0.51513 D212 1.19675 0.00041 -0.00055 0.00317 0.00252 1.19927 D213 -0.88427 -0.00019 -0.00200 0.00551 0.00346 -0.88081 D214 -2.93099 -0.00056 -0.00086 0.00582 0.00489 -2.92610 D215 0.53228 0.00010 0.01336 -0.03693 -0.02359 0.50869 D216 2.66670 0.00010 0.01433 -0.03951 -0.02521 2.64149 D217 -1.57700 0.00038 0.01377 -0.03957 -0.02576 -1.60275 D218 -0.49885 -0.00020 -0.00195 -0.02344 -0.02542 -0.52427 D219 1.53931 0.00013 -0.00192 -0.02347 -0.02542 1.51389 D220 -2.72878 0.00014 -0.00049 -0.03033 -0.03085 -2.75963 D221 1.59216 -0.00042 -0.00115 -0.02856 -0.02972 1.56244 D222 -2.65286 -0.00009 -0.00112 -0.02859 -0.02973 -2.68259 D223 -0.63777 -0.00008 0.00031 -0.03544 -0.03515 -0.67292 D224 -2.57233 -0.00028 -0.00364 -0.01746 -0.02112 -2.59345 D225 -0.53417 0.00005 -0.00361 -0.01750 -0.02112 -0.55529 D226 1.48092 0.00006 -0.00218 -0.02435 -0.02654 1.45437 D227 2.90718 0.00053 -0.07266 0.43316 0.36054 -3.01546 D228 -1.24687 0.00036 -0.07327 0.43314 0.35981 -0.88706 D229 0.86351 0.00054 -0.07604 0.44358 0.36756 1.23107 D230 -1.06152 -0.00036 0.00667 -0.00790 -0.00126 -1.06278 D231 1.02584 0.00012 0.00511 -0.00426 0.00078 1.02663 D232 3.11555 0.00001 0.00608 -0.00634 -0.00030 3.11525 D233 -3.09052 -0.00034 0.00652 -0.00749 -0.00097 -3.09149 D234 -1.00316 0.00015 0.00496 -0.00385 0.00108 -1.00208 D235 1.08655 0.00004 0.00594 -0.00593 0.00000 1.08654 D236 1.15362 -0.00010 0.00601 -0.00581 0.00019 1.15380 D237 -3.04221 0.00039 0.00445 -0.00217 0.00223 -3.03997 D238 -0.95250 0.00028 0.00542 -0.00425 0.00115 -0.95135 D239 1.10642 0.00045 -0.00255 0.04051 0.03793 1.14435 D240 -1.10315 0.00035 -0.00043 0.03347 0.03308 -1.07008 D241 3.12699 0.00034 -0.00097 0.03426 0.03328 -3.12291 D242 -0.02188 0.00012 0.00088 0.00443 0.00532 -0.01656 D243 -3.12871 -0.00045 0.00046 -0.01388 -0.01342 3.14105 Item Value Threshold Converged? Maximum Force 0.002618 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.481074 0.001800 NO RMS Displacement 0.049507 0.001200 NO Predicted change in Energy=-4.709462D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 15:41:15 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 -7.423400 0.845806 0.613144 2 6 0 -5.545701 -0.102901 -0.537197 3 6 0 -6.383306 -0.052689 -1.815709 4 6 0 -7.822117 -0.472033 -1.467012 5 6 0 -8.282753 0.234882 -0.220491 6 1 0 -5.970587 -0.770166 -2.528861 7 1 0 -8.463558 -0.183468 -2.312472 8 1 0 -9.340137 0.292453 0.015764 9 1 0 -5.626251 -1.088999 -0.067774 10 8 0 -6.068479 0.884288 0.410914 11 8 0 -4.238527 0.251699 -0.806949 12 8 0 -6.340390 1.215413 -2.438301 13 1 0 -6.580785 1.882050 -1.774173 14 8 0 -7.807105 -1.897876 -1.318183 15 1 0 -8.603318 -2.159448 -0.829659 16 6 0 -7.929818 1.612983 1.810801 17 8 0 -7.139738 1.763933 2.888920 18 8 0 -9.022337 2.134710 1.784722 19 6 0 -6.072057 0.852063 3.220402 20 1 0 -6.290553 -0.161277 2.872383 21 1 0 -5.126630 1.200178 2.801157 22 1 0 -6.028909 0.853774 4.311632 23 6 0 -2.206490 -1.043175 -0.540208 24 6 0 -0.858531 0.773348 -1.237220 25 6 0 -1.773192 1.812201 -0.553145 26 6 0 -2.526282 1.163926 0.620390 27 6 0 -3.222956 -0.123666 0.144409 28 1 0 -1.445361 -1.339151 0.198586 29 1 0 -2.511220 2.120997 -1.307532 30 1 0 -1.791115 0.906352 1.389861 31 1 0 -3.676019 -0.638843 0.997053 32 1 0 -0.450585 1.177812 -2.172717 33 8 0 -1.569053 -0.378931 -1.631433 34 8 0 0.192207 0.468962 -0.347734 35 8 0 -1.052367 2.933480 -0.071871 36 1 0 -0.270744 3.084597 -0.632840 37 8 0 -3.441599 2.048457 1.236810 38 1 0 -4.230896 2.089664 0.668104 39 6 0 -2.847616 -2.333285 -1.035874 40 8 0 -2.166959 -2.889706 -2.043853 41 8 0 -3.824926 -2.830142 -0.512682 42 6 0 -2.689140 -4.145041 -2.520570 43 1 0 -2.678446 -4.890215 -1.721229 44 1 0 -3.713454 -4.018834 -2.879335 45 1 0 -2.028601 -4.441352 -3.335072 46 6 0 2.597894 0.659834 -0.342608 47 6 0 3.767818 -1.266542 0.407275 48 6 0 2.945927 -2.049350 -0.659543 49 6 0 1.476555 -1.607172 -0.580452 50 6 0 1.368586 -0.094275 -0.919193 51 1 0 3.370275 0.720685 -1.114959 52 1 0 3.006327 -3.117011 -0.408824 53 1 0 0.887509 -2.181092 -1.299315 54 1 0 1.358355 0.036014 -2.005412 55 1 0 3.847059 -1.837230 1.336437 56 8 0 3.118563 -0.049988 0.796344 57 8 0 5.040362 -0.987813 -0.111258 58 8 0 3.397042 -1.805578 -1.974284 59 1 0 4.303247 -2.161018 -2.036073 60 8 0 0.939071 -1.910748 0.702013 61 1 0 1.248907 -1.219625 1.311875 62 6 0 2.181528 2.075102 0.026160 63 8 0 2.278753 2.340772 1.325777 64 8 0 1.793679 2.853133 -0.826385 65 6 0 1.754402 3.622574 1.749642 66 1 0 2.214480 4.429583 1.175384 67 1 0 0.671352 3.627460 1.606972 68 1 0 2.012327 3.700098 2.805371 69 6 0 7.412533 -1.453414 -0.129942 70 6 0 7.414064 0.924822 -0.530998 71 6 0 6.725967 1.280768 0.798146 72 6 0 6.418041 0.024147 1.640079 73 6 0 6.164243 -1.199080 0.746914 74 1 0 8.066780 -2.151386 0.405142 75 1 0 5.784565 1.800979 0.566123 76 1 0 7.317275 -0.182699 2.230856 77 1 0 5.975572 -2.078909 1.372287 78 1 0 6.658813 0.714513 -1.297290 79 8 0 8.207727 -0.284476 -0.342509 80 8 0 8.237811 1.917002 -0.996323 81 1 0 8.570195 2.399439 -0.216426 82 8 0 7.614819 2.157895 1.479780 83 1 0 7.257731 2.306138 2.370014 84 8 0 5.385017 0.265192 2.576961 85 1 0 4.555609 0.438290 2.086524 86 6 0 7.065029 -2.111194 -1.486524 87 8 0 7.785342 -1.635991 -2.506675 88 8 0 6.235301 -2.984412 -1.616978 89 1 0 8.377225 -0.942870 -2.135245 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1312403 0.0231450 0.0211306 Leave Link 202 at Sat Mar 29 15:41:15 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7766.7322331773 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 Sat Mar 29 15:41:15 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 9.91D-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= 705 705 705 705 705 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 15:41:18 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 Sat Mar 29 15:41:18 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= -0.000823 0.010619 -0.008562 Rot= 1.000000 -0.000007 -0.000101 -0.000424 Ang= -0.05 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= -2856.87310344909 Leave Link 401 at Sat Mar 29 15:41:24 2014, MaxMem= 1048576000 cpu: 45.0 (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= 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= -2856.95128614793 DIIS: error= 5.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95128614793 IErMin= 1 ErrMin= 5.62D-03 ErrMax= 5.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-02 BMatP= 1.36D-02 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.62D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.390 Goal= None Shift= 0.000 GapD= 1.390 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.57D-04 MaxDP=5.27D-02 OVMax= 3.31D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.57D-04 CP: 1.00D+00 E= -2856.97383182109 Delta-E= -0.022545673157 Rises=F Damp=F DIIS: error= 7.95D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97383182109 IErMin= 2 ErrMin= 7.95D-04 ErrMax= 7.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-04 BMatP= 1.36D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.95D-03 Coeff-Com: -0.863D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.856D-02 0.101D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.19D-05 MaxDP=9.63D-03 DE=-2.25D-02 OVMax= 7.57D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.92D-05 CP: 9.99D-01 1.07D+00 E= -2856.97379706030 Delta-E= 0.000034760791 Rises=F Damp=F DIIS: error= 9.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97383182109 IErMin= 2 ErrMin= 7.95D-04 ErrMax= 9.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-04 BMatP= 4.80D-04 IDIUse=3 WtCom= 2.50D-01 WtEn= 7.50D-01 Coeff-Com: -0.421D-01 0.594D+00 0.448D+00 Coeff-En: 0.000D+00 0.518D+00 0.482D+00 Coeff: -0.105D-01 0.537D+00 0.473D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.38D-05 MaxDP=6.19D-03 DE= 3.48D-05 OVMax= 3.43D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.65D-05 CP: 9.99D-01 1.09D+00 5.12D-01 E= -2856.97435199799 Delta-E= -0.000554937686 Rises=F Damp=F DIIS: error= 2.62D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97435199799 IErMin= 4 ErrMin= 2.62D-04 ErrMax= 2.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-05 BMatP= 4.80D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: -0.180D-01 0.172D+00 0.246D+00 0.600D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.180D-01 0.171D+00 0.245D+00 0.601D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.69D-06 MaxDP=1.15D-03 DE=-5.55D-04 OVMax= 7.27D-04 Cycle 5 Pass 0 IDiag 1: RMSU= 4.85D-06 CP: 9.99D-01 1.10D+00 5.80D-01 7.53D-01 E= -2856.97438156787 Delta-E= -0.000029569885 Rises=F Damp=F DIIS: error= 5.53D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97438156787 IErMin= 5 ErrMin= 5.53D-05 ErrMax= 5.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-06 BMatP= 4.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.638D-02 0.459D-01 0.978D-01 0.327D+00 0.536D+00 Coeff: -0.638D-02 0.459D-01 0.978D-01 0.327D+00 0.536D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=2.91D-04 DE=-2.96D-05 OVMax= 4.10D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97435921416 Delta-E= 0.000022353710 Rises=F Damp=F DIIS: error= 7.51D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97435921416 IErMin= 1 ErrMin= 7.51D-05 ErrMax= 7.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-06 BMatP= 7.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=2.91D-04 DE= 2.24D-05 OVMax= 5.95D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 1.00D+00 E= -2856.97436354341 Delta-E= -0.000004329246 Rises=F Damp=F DIIS: error= 8.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97436354341 IErMin= 1 ErrMin= 7.51D-05 ErrMax= 8.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-06 BMatP= 7.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D+00 0.636D+00 Coeff: 0.364D+00 0.636D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.90D-06 MaxDP=5.39D-04 DE=-4.33D-06 OVMax= 8.40D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.89D-06 CP: 1.00D+00 9.89D-01 E= -2856.97436305424 Delta-E= 0.000000489163 Rises=F Damp=F DIIS: error= 8.65D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97436354341 IErMin= 1 ErrMin= 7.51D-05 ErrMax= 8.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-06 BMatP= 3.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-02 0.521D+00 0.483D+00 Coeff: -0.364D-02 0.521D+00 0.483D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=3.08D-04 DE= 4.89D-07 OVMax= 4.80D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.06D-07 CP: 1.00D+00 1.00D+00 4.85D-01 E= -2856.97436643525 Delta-E= -0.000003381005 Rises=F Damp=F DIIS: error= 4.39D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97436643525 IErMin= 4 ErrMin= 4.39D-06 ErrMax= 4.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-08 BMatP= 3.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.519D-02 0.302D+00 0.285D+00 0.418D+00 Coeff: -0.519D-02 0.302D+00 0.285D+00 0.418D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=2.29D-05 DE=-3.38D-06 OVMax= 3.49D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 1.00D+00 1.00D+00 4.91D-01 5.62D-01 E= -2856.97436646004 Delta-E= -0.000000024791 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97436646004 IErMin= 5 ErrMin= 1.21D-06 ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-09 BMatP= 3.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-02 0.126D+00 0.120D+00 0.237D+00 0.520D+00 Coeff: -0.259D-02 0.126D+00 0.120D+00 0.237D+00 0.520D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.22D-08 MaxDP=5.73D-06 DE=-2.48D-08 OVMax= 1.33D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.01D-08 CP: 1.00D+00 1.00D+00 4.90D-01 5.76D-01 7.30D-01 E= -2856.97436646199 Delta-E= -0.000000001946 Rises=F Damp=F DIIS: error= 6.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97436646199 IErMin= 6 ErrMin= 6.43D-07 ErrMax= 6.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-10 BMatP= 1.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.965D-03 0.411D-01 0.392D-01 0.958D-01 0.326D+00 0.498D+00 Coeff: -0.965D-03 0.411D-01 0.392D-01 0.958D-01 0.326D+00 0.498D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=2.06D-06 DE=-1.95D-09 OVMax= 4.00D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.69D-08 CP: 1.00D+00 1.00D+00 4.90D-01 5.78D-01 7.85D-01 CP: 7.40D-01 E= -2856.97436646199 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97436646199 IErMin= 7 ErrMin= 1.45D-07 ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-11 BMatP= 3.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-04-0.194D-02-0.179D-02 0.635D-02 0.799D-01 0.272D+00 Coeff-Com: 0.646D+00 Coeff: -0.321D-04-0.194D-02-0.179D-02 0.635D-02 0.799D-01 0.272D+00 Coeff: 0.646D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.04D-09 MaxDP=6.68D-07 DE=-3.64D-12 OVMax= 9.15D-07 SCF Done: E(RB3LYP) = -2856.97436646 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0086 KE= 2.832509073924D+03 PE=-2.222583215891D+04 EE= 8.769616485348D+03 Leave Link 502 at Sat Mar 29 15:44:27 2014, MaxMem= 1048576000 cpu: 1461.5 (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 Sat Mar 29 15:44:28 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 Sat Mar 29 15:44:28 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 Sat Mar 29 15:45:23 2014, MaxMem= 1048576000 cpu: 438.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.15389515D+00-1.25644762D+00 1.15682673D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000569885 -0.000952884 0.000179277 2 6 0.000653940 0.000178984 -0.000556426 3 6 0.000103431 -0.000106992 -0.000053989 4 6 -0.000270795 0.000040519 0.000044857 5 6 0.000432646 0.000119402 0.000209773 6 1 0.000037813 0.000098829 -0.000071112 7 1 -0.000024553 0.000005462 -0.000004718 8 1 -0.000059635 -0.000051055 -0.000037314 9 1 0.000048953 -0.000179148 0.000228970 10 8 -0.000388211 0.000083390 0.000633142 11 8 -0.000429880 -0.000705782 -0.000090635 12 8 -0.000163213 -0.000033362 0.000009530 13 1 0.000142295 0.000048845 -0.000054160 14 8 0.000072304 -0.000130903 0.000114526 15 1 -0.000044320 0.000025518 -0.000115251 16 6 0.001105967 0.002723848 -0.001514850 17 8 -0.000360100 -0.001522392 0.000878506 18 8 -0.000217086 -0.000836686 0.000432106 19 6 0.000112985 0.000831728 -0.000229876 20 1 -0.000179005 -0.000332925 -0.000180452 21 1 -0.000003684 0.000157858 0.000075202 22 1 0.000156558 0.000070483 -0.000087707 23 6 0.000110645 0.000454728 -0.000653021 24 6 -0.000607951 0.001013108 -0.000395087 25 6 0.001136629 0.000323620 0.000037080 26 6 -0.000265112 0.000525642 0.000271493 27 6 0.000268904 0.000208531 0.000327878 28 1 -0.000154715 -0.000025353 0.000390132 29 1 -0.000136021 -0.000207592 -0.000308779 30 1 0.000056837 -0.000071776 -0.000001187 31 1 -0.000148782 -0.000164360 -0.000190749 32 1 0.000086359 0.000102864 0.000222931 33 8 -0.000317111 -0.000480423 -0.000062266 34 8 0.000303940 -0.000460567 0.000921210 35 8 -0.000133020 -0.000492302 0.000195811 36 1 -0.000329365 -0.000322259 0.000216711 37 8 -0.000016002 -0.000445658 -0.000032839 38 1 -0.000024675 0.000189105 0.000042870 39 6 0.000451038 -0.000724300 0.000722230 40 8 -0.000098697 0.000029915 -0.000299186 41 8 -0.000364363 0.000498719 -0.000176437 42 6 0.000054341 0.000057557 -0.000053170 43 1 -0.000003911 -0.000024056 0.000035243 44 1 -0.000012276 0.000007620 0.000020439 45 1 0.000009740 0.000010828 -0.000007922 46 6 -0.001122984 -0.001015734 0.000988634 47 6 -0.001354792 -0.000723813 0.000161459 48 6 0.000084932 0.000478387 -0.000146234 49 6 -0.000002379 0.000500572 -0.000116225 50 6 -0.000025247 -0.000872007 -0.000874916 51 1 0.000346567 0.000300673 -0.000043535 52 1 0.000091485 -0.000121497 0.000088232 53 1 -0.000307530 0.000379440 -0.000176335 54 1 0.000270905 -0.000356747 0.000113862 55 1 -0.000249090 0.000043599 -0.000047092 56 8 0.000405144 0.000401298 -0.000464039 57 8 0.000663300 0.000484112 0.000230215 58 8 -0.000177070 -0.000100218 0.000230180 59 1 0.000638214 0.000304681 -0.000329597 60 8 0.000556098 0.000055490 0.000265374 61 1 -0.000688791 -0.000084905 -0.000099779 62 6 0.001711956 0.001152658 -0.000285474 63 8 -0.000103138 -0.000362378 -0.000317247 64 8 -0.000190821 -0.000158183 0.000458560 65 6 -0.000161808 0.000008389 0.000004320 66 1 -0.000030890 -0.000058210 -0.000024412 67 1 0.000109401 0.000235998 -0.000153591 68 1 -0.000099385 -0.000024842 0.000024398 69 6 0.000211778 -0.000141911 -0.000368598 70 6 -0.001222139 -0.001848533 -0.001146426 71 6 -0.000248775 0.000951298 -0.001861842 72 6 0.000288436 0.001228684 0.000327370 73 6 -0.000600606 0.000772336 -0.000354442 74 1 0.000165503 0.000065218 -0.000121474 75 1 0.000026217 -0.000341199 0.000532763 76 1 0.000239560 -0.000533909 0.000266239 77 1 0.000131894 0.000018297 0.000089361 78 1 0.000281982 -0.000205091 -0.000448034 79 8 0.000266043 -0.000109157 -0.000050647 80 8 -0.000340728 0.000629891 -0.001028950 81 1 0.000934089 -0.000902100 0.000703076 82 8 -0.001450342 -0.000711314 0.003167018 83 1 0.000027976 0.001076740 -0.000160079 84 8 0.000348179 -0.000654250 0.000233324 85 1 0.000427383 0.001166577 -0.000125585 86 6 -0.001135797 0.000634050 -0.000053587 87 8 0.000356644 -0.000069688 0.000074721 88 8 0.000880631 -0.000845995 -0.000106470 89 1 0.000025039 -0.000183033 -0.000087281 ------------------------------------------------------------------- Cartesian Forces: Max 0.003167018 RMS 0.000557937 Leave Link 716 at Sat Mar 29 15:45:23 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 0.002423730 RMS 0.000415961 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 = .41596D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 DE= 5.58D-05 DEPred=-4.71D-04 R=-1.18D-01 Trust test=-1.18D-01 RLast= 6.61D-01 DXMaxT set to 8.17D-01 ITU= -1 1 1 1 1 1 1 0 0 0 0 -1 1 0 -1 0 0 1 0 -1 ITU= 1 0 1 0 Eigenvalues --- 0.00154 0.00194 0.00347 0.00484 0.00525 Eigenvalues --- 0.00541 0.00559 0.00569 0.00611 0.00643 Eigenvalues --- 0.00719 0.00914 0.01007 0.01086 0.01137 Eigenvalues --- 0.01234 0.01279 0.01345 0.01352 0.01372 Eigenvalues --- 0.01409 0.01412 0.01450 0.01499 0.01527 Eigenvalues --- 0.01543 0.01568 0.01573 0.01585 0.01620 Eigenvalues --- 0.01797 0.01883 0.01965 0.02072 0.02209 Eigenvalues --- 0.02252 0.02299 0.02330 0.02539 0.02816 Eigenvalues --- 0.02950 0.03081 0.03122 0.03323 0.03607 Eigenvalues --- 0.03897 0.03913 0.04028 0.04321 0.04354 Eigenvalues --- 0.04424 0.04474 0.04500 0.04596 0.04737 Eigenvalues --- 0.04749 0.04837 0.04891 0.04903 0.04946 Eigenvalues --- 0.05025 0.05063 0.05119 0.05272 0.05345 Eigenvalues --- 0.05377 0.05508 0.05540 0.05688 0.05717 Eigenvalues --- 0.05831 0.05894 0.06094 0.06244 0.06364 Eigenvalues --- 0.06396 0.06521 0.06657 0.06705 0.06779 Eigenvalues --- 0.06914 0.06924 0.07024 0.07224 0.07273 Eigenvalues --- 0.07319 0.07356 0.07484 0.07598 0.07776 Eigenvalues --- 0.08062 0.08288 0.08641 0.08849 0.09410 Eigenvalues --- 0.09565 0.09657 0.09768 0.10163 0.10234 Eigenvalues --- 0.10346 0.10617 0.10690 0.10789 0.10840 Eigenvalues --- 0.11719 0.11772 0.12031 0.12171 0.12846 Eigenvalues --- 0.13162 0.14739 0.15129 0.15642 0.15783 Eigenvalues --- 0.15910 0.15942 0.15983 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16007 0.16021 0.16036 0.16092 0.16120 Eigenvalues --- 0.16204 0.16318 0.16594 0.16694 0.16743 Eigenvalues --- 0.17199 0.17527 0.17612 0.18198 0.18637 Eigenvalues --- 0.18914 0.19392 0.19450 0.19634 0.19853 Eigenvalues --- 0.20230 0.20692 0.20848 0.21272 0.21412 Eigenvalues --- 0.22471 0.22841 0.23569 0.23888 0.24368 Eigenvalues --- 0.24481 0.24845 0.24971 0.25001 0.25030 Eigenvalues --- 0.25070 0.25206 0.25342 0.25628 0.25685 Eigenvalues --- 0.26382 0.26556 0.26622 0.27085 0.27173 Eigenvalues --- 0.27459 0.27595 0.27715 0.27879 0.28025 Eigenvalues --- 0.28123 0.28999 0.29755 0.30206 0.30434 Eigenvalues --- 0.30499 0.30606 0.30677 0.30717 0.30742 Eigenvalues --- 0.30762 0.30800 0.30918 0.30937 0.30977 Eigenvalues --- 0.30988 0.31074 0.31099 0.31142 0.31157 Eigenvalues --- 0.31221 0.31255 0.31476 0.31577 0.31622 Eigenvalues --- 0.31715 0.31779 0.31873 0.31905 0.31920 Eigenvalues --- 0.31939 0.31946 0.32302 0.33007 0.33425 Eigenvalues --- 0.33542 0.33804 0.34667 0.36217 0.37036 Eigenvalues --- 0.38256 0.38652 0.39668 0.40548 0.40701 Eigenvalues --- 0.40825 0.40901 0.41101 0.41803 0.42051 Eigenvalues --- 0.42114 0.42298 0.42427 0.42482 0.43018 Eigenvalues --- 0.43385 0.43637 0.43745 0.44073 0.44120 Eigenvalues --- 0.44556 0.44929 0.45400 0.46212 0.46960 Eigenvalues --- 0.52247 0.52529 0.52760 0.52881 0.53105 Eigenvalues --- 0.53249 0.53580 0.53652 0.53710 0.53834 Eigenvalues --- 0.53920 0.54020 0.54078 0.54157 0.54387 Eigenvalues --- 0.59710 0.75661 0.89089 0.89601 0.89864 Eigenvalues --- 0.90348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.57138349D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.43D-04 SmlDif= 1.00D-05 RMS Error= 0.1747523209D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.39167 0.20930 0.40153 -0.34417 0.34168 Iteration 1 RMS(Cart)= 0.08186932 RMS(Int)= 0.01033483 Iteration 2 RMS(Cart)= 0.01061524 RMS(Int)= 0.00068134 Iteration 3 RMS(Cart)= 0.00069115 RMS(Int)= 0.00003764 Iteration 4 RMS(Cart)= 0.00000189 RMS(Int)= 0.00003762 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003762 ITry= 1 IFail=0 DXMaxC= 5.74D-01 DCOld= 1.00D+10 DXMaxT= 8.17D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54002 -0.00026 -0.00034 -0.00036 -0.00069 2.53933 R2 2.58981 -0.00042 0.00028 0.00031 0.00059 2.59040 R3 2.85305 -0.00015 -0.00027 0.00078 0.00051 2.85356 R4 2.88992 0.00004 0.00042 -0.00152 -0.00110 2.88882 R5 2.06943 0.00026 0.00064 -0.00079 -0.00015 2.06928 R6 2.76879 0.00036 -0.00145 0.00623 0.00477 2.77356 R7 2.60975 -0.00063 0.00040 -0.00238 -0.00199 2.60776 R8 2.90773 0.00025 0.00033 0.00004 0.00037 2.90811 R9 2.06465 0.00000 -0.00006 0.00017 0.00011 2.06475 R10 2.67083 0.00003 0.00042 -0.00076 -0.00034 2.67050 R11 2.84448 0.00008 0.00022 -0.00024 -0.00002 2.84446 R12 2.07828 0.00002 0.00002 0.00003 0.00005 2.07833 R13 2.70924 0.00010 -0.00019 0.00035 0.00016 2.70940 R14 2.05032 0.00005 0.00006 -0.00003 0.00004 2.05036 R15 2.72368 -0.00011 0.00008 -0.00002 0.00006 2.72374 R16 1.83533 -0.00004 -0.00012 0.00015 0.00003 1.83537 R17 1.83316 -0.00003 0.00000 -0.00001 -0.00001 1.83316 R18 2.54191 0.00012 -0.00001 0.00032 0.00031 2.54222 R19 2.28842 -0.00017 -0.00004 0.00003 -0.00001 2.28842 R20 2.72627 -0.00049 -0.00119 0.00059 -0.00061 2.72567 R21 2.06639 0.00040 0.00078 -0.00035 0.00043 2.06683 R22 2.06213 0.00002 -0.00011 -0.00014 -0.00025 2.06187 R23 2.06374 -0.00008 -0.00009 -0.00003 -0.00012 2.06362 R24 2.89529 -0.00035 -0.00037 -0.00005 -0.00042 2.89487 R25 2.08105 0.00016 0.00009 0.00021 0.00030 2.08134 R26 2.69796 0.00006 -0.00059 0.00117 0.00059 2.69855 R27 2.87903 0.00003 -0.00003 0.00081 0.00078 2.87981 R28 2.91764 -0.00043 -0.00130 -0.00011 -0.00141 2.91623 R29 2.07454 -0.00012 -0.00013 -0.00082 -0.00094 2.07360 R30 2.66444 0.00055 -0.00007 0.00106 0.00099 2.66543 R31 2.66437 0.00014 0.00110 -0.00007 0.00104 2.66541 R32 2.90587 0.00008 0.00006 -0.00032 -0.00027 2.90561 R33 2.07796 0.00024 0.00075 -0.00004 0.00070 2.07866 R34 2.67814 -0.00074 -0.00105 -0.00012 -0.00117 2.67697 R35 2.90908 0.00003 0.00042 -0.00005 0.00037 2.90944 R36 2.06914 0.00005 0.00018 -0.00014 0.00005 2.06919 R37 2.67259 -0.00013 -0.00063 0.00034 -0.00029 2.67231 R38 2.06809 -0.00001 -0.00013 0.00028 0.00015 2.06824 R39 2.69090 0.00021 -0.00014 0.00127 0.00113 2.69203 R40 1.84038 -0.00044 -0.00065 0.00019 -0.00047 1.83992 R41 1.84005 0.00000 -0.00015 0.00028 0.00013 1.84018 R42 2.52752 0.00017 -0.00031 0.00072 0.00040 2.52792 R43 2.29563 0.00001 0.00017 -0.00054 -0.00037 2.29527 R44 2.72265 -0.00006 0.00002 -0.00015 -0.00013 2.72251 R45 2.06521 0.00004 0.00006 0.00007 0.00013 2.06534 R46 2.06479 0.00001 0.00003 -0.00006 -0.00003 2.06476 R47 2.05930 0.00001 0.00002 -0.00001 0.00001 2.05932 R48 2.93506 0.00055 -0.00151 -0.00167 -0.00323 2.93183 R49 2.06733 0.00029 0.00113 0.00027 0.00140 2.06873 R50 2.72026 -0.00084 -0.00398 0.00134 -0.00261 2.71765 R51 2.87359 0.00033 0.00131 -0.00111 0.00020 2.87379 R52 2.94360 -0.00065 -0.00287 0.00255 -0.00027 2.94334 R53 2.06604 -0.00008 -0.00044 -0.00034 -0.00079 2.06525 R54 2.70760 -0.00052 -0.00272 0.00270 0.00002 2.70762 R55 2.64962 0.00045 0.00303 -0.00282 0.00020 2.64982 R56 2.90356 -0.00002 -0.00048 0.00065 0.00017 2.90374 R57 2.07561 0.00014 0.00014 -0.00056 -0.00042 2.07519 R58 2.66677 0.00028 0.00125 -0.00064 0.00061 2.66738 R59 2.93684 -0.00104 -0.00013 0.00068 0.00049 2.93733 R60 2.06415 0.00008 0.00029 0.00010 0.00039 2.06454 R61 2.68963 0.00020 0.00034 0.00165 0.00199 2.69162 R62 2.06746 -0.00016 -0.00002 -0.00099 -0.00101 2.06645 R63 2.70185 -0.00061 0.00064 -0.00037 0.00028 2.70212 R64 1.84320 0.00050 0.00002 -0.00077 -0.00075 1.84245 R65 1.83759 -0.00034 -0.00060 -0.00059 -0.00119 1.83640 R66 2.51343 -0.00051 0.00117 -0.00095 0.00022 2.51365 R67 2.30096 -0.00036 -0.00044 0.00021 -0.00023 2.30073 R68 2.73692 0.00016 -0.00014 -0.00097 -0.00111 2.73581 R69 2.06379 -0.00004 -0.00022 0.00070 0.00048 2.06427 R70 2.06437 -0.00009 0.00016 -0.00062 -0.00046 2.06391 R71 2.05893 0.00000 0.00003 -0.00022 -0.00018 2.05875 R72 2.92254 0.00059 -0.00121 -0.00108 -0.00220 2.92034 R73 2.07140 0.00000 0.00004 -0.00002 0.00002 2.07142 R74 2.70167 -0.00085 -0.00033 0.00147 0.00123 2.70290 R75 2.92374 0.00032 -0.00061 0.00105 0.00044 2.92418 R76 2.90723 0.00233 0.00886 -0.00429 0.00451 2.91174 R77 2.07167 0.00016 0.00003 -0.00068 -0.00065 2.07103 R78 2.75656 -0.00014 -0.00193 -0.00142 -0.00338 2.75318 R79 2.59072 0.00027 0.00052 0.00336 0.00388 2.59460 R80 2.91702 -0.00066 -0.00203 0.00143 -0.00066 2.91636 R81 2.07929 -0.00030 -0.00240 0.00088 -0.00152 2.07778 R82 2.68849 0.00078 0.00765 -0.00744 0.00020 2.68869 R83 2.90209 0.00057 0.00118 -0.00013 0.00101 2.90311 R84 2.07046 0.00044 -0.00009 0.00090 0.00081 2.07127 R85 2.67447 -0.00041 -0.00093 -0.00235 -0.00328 2.67119 R86 2.07077 0.00001 -0.00015 0.00009 -0.00006 2.07071 R87 1.84330 0.00044 0.00331 -0.00472 -0.00141 1.84188 R88 1.83411 0.00001 -0.00225 0.00273 0.00048 1.83459 R89 1.85001 -0.00009 -0.00113 0.00078 -0.00035 1.84966 R90 2.52501 0.00013 0.00093 -0.00026 0.00067 2.52568 R91 2.28959 0.00002 -0.00014 -0.00050 -0.00064 2.28896 R92 1.85992 -0.00015 -0.00007 -0.00067 -0.00075 1.85917 A1 2.15715 0.00007 -0.00001 -0.00128 -0.00129 2.15586 A2 2.10424 0.00048 0.00059 -0.00191 -0.00132 2.10292 A3 2.02018 -0.00055 -0.00052 0.00300 0.00248 2.02266 A4 1.92586 -0.00008 -0.00086 0.00269 0.00183 1.92769 A5 1.90016 -0.00003 0.00053 -0.00287 -0.00234 1.89781 A6 1.92484 0.00061 0.00039 0.00102 0.00141 1.92625 A7 1.87872 0.00006 0.00002 -0.00079 -0.00077 1.87795 A8 1.96553 -0.00024 -0.00143 0.00277 0.00133 1.96686 A9 1.86619 -0.00033 0.00147 -0.00327 -0.00179 1.86440 A10 1.88993 -0.00020 -0.00026 -0.00026 -0.00052 1.88942 A11 1.89361 0.00005 0.00025 0.00081 0.00107 1.89468 A12 1.96179 0.00012 0.00046 -0.00149 -0.00103 1.96076 A13 1.89883 0.00008 0.00062 -0.00066 -0.00003 1.89879 A14 1.95276 0.00005 -0.00051 0.00029 -0.00022 1.95254 A15 1.86523 -0.00010 -0.00053 0.00136 0.00083 1.86606 A16 1.92392 -0.00003 -0.00046 0.00167 0.00121 1.92513 A17 1.87513 -0.00001 0.00017 -0.00110 -0.00093 1.87420 A18 1.85957 0.00000 -0.00021 -0.00003 -0.00024 1.85933 A19 1.91231 -0.00001 -0.00026 0.00004 -0.00022 1.91208 A20 1.96526 0.00005 0.00048 -0.00089 -0.00040 1.96486 A21 1.92502 -0.00001 0.00026 0.00031 0.00056 1.92559 A22 2.13107 0.00007 0.00020 0.00046 0.00066 2.13172 A23 2.05320 0.00004 -0.00020 0.00087 0.00067 2.05387 A24 2.09842 -0.00011 -0.00003 -0.00128 -0.00130 2.09712 A25 2.01454 0.00004 0.00030 -0.00138 -0.00109 2.01345 A26 2.06138 -0.00133 -0.00145 0.00065 -0.00080 2.06058 A27 1.88296 0.00016 0.00023 -0.00002 0.00021 1.88317 A28 1.88794 -0.00006 -0.00010 -0.00050 -0.00060 1.88734 A29 2.08957 -0.00039 -0.00012 0.00563 0.00556 2.09513 A30 2.09955 0.00033 0.00050 -0.00196 -0.00141 2.09814 A31 2.09304 0.00011 0.00009 -0.00375 -0.00360 2.08943 A32 2.15067 0.00001 0.00101 0.00538 0.00638 2.15705 A33 1.94414 -0.00011 -0.00060 0.00034 -0.00026 1.94389 A34 1.92973 -0.00017 0.00093 0.00111 0.00204 1.93176 A35 1.83158 0.00015 0.00007 -0.00200 -0.00193 1.82965 A36 1.92460 0.00015 0.00016 0.00049 0.00064 1.92524 A37 1.90431 0.00011 0.00017 0.00017 0.00034 1.90465 A38 1.92748 -0.00013 -0.00076 -0.00023 -0.00099 1.92649 A39 1.89659 -0.00014 -0.00119 0.00056 -0.00063 1.89596 A40 1.93748 0.00011 0.00135 -0.00147 -0.00012 1.93735 A41 1.95454 -0.00041 -0.00317 0.00411 0.00093 1.95548 A42 1.90628 0.00011 0.00152 0.00036 0.00188 1.90816 A43 1.85618 0.00015 0.00036 -0.00147 -0.00110 1.85508 A44 1.91049 0.00019 0.00117 -0.00211 -0.00095 1.90954 A45 1.92816 0.00015 -0.00069 -0.00022 -0.00092 1.92724 A46 1.95544 0.00000 0.00127 0.00097 0.00224 1.95767 A47 1.88308 0.00004 -0.00186 0.00210 0.00025 1.88333 A48 1.82358 0.00014 0.00081 0.00209 0.00290 1.82649 A49 1.91794 -0.00007 -0.00072 -0.00282 -0.00354 1.91440 A50 1.95574 -0.00026 0.00122 -0.00228 -0.00107 1.95467 A51 1.92261 0.00017 0.00099 0.00166 0.00265 1.92527 A52 1.85730 -0.00029 -0.00091 -0.00062 -0.00152 1.85578 A53 1.96221 0.00022 -0.00134 -0.00170 -0.00305 1.95917 A54 1.88942 0.00006 0.00029 -0.00107 -0.00078 1.88864 A55 1.90020 -0.00045 -0.00120 0.00132 0.00012 1.90033 A56 1.93068 0.00029 0.00229 0.00037 0.00265 1.93333 A57 1.91589 0.00006 0.00053 0.00076 0.00128 1.91717 A58 1.88248 -0.00008 -0.00147 0.00223 0.00076 1.88324 A59 1.96700 0.00018 0.00081 -0.00139 -0.00057 1.96643 A60 1.90116 -0.00011 -0.00039 -0.00095 -0.00134 1.89982 A61 1.94442 -0.00006 0.00115 -0.00175 -0.00059 1.94383 A62 1.84977 0.00000 -0.00082 0.00124 0.00042 1.85019 A63 1.90585 -0.00042 -0.00214 0.00220 0.00006 1.90592 A64 1.88088 0.00067 0.00359 -0.00263 0.00096 1.88184 A65 1.92320 -0.00022 -0.00141 0.00015 -0.00125 1.92196 A66 1.91760 -0.00003 0.00064 -0.00012 0.00051 1.91812 A67 1.91800 0.00012 -0.00202 0.00255 0.00054 1.91854 A68 1.91792 -0.00011 0.00141 -0.00222 -0.00081 1.91711 A69 1.97308 -0.00021 0.00099 -0.00189 -0.00090 1.97218 A70 2.03519 0.00052 0.00016 -0.00268 -0.00252 2.03267 A71 1.91279 -0.00039 -0.00257 -0.00416 -0.00673 1.90607 A72 1.87185 0.00029 0.00089 -0.00007 0.00081 1.87266 A73 1.96417 0.00011 0.00141 -0.00274 -0.00134 1.96284 A74 2.14692 -0.00035 -0.00219 0.00427 0.00207 2.14899 A75 2.16982 0.00027 0.00095 -0.00116 -0.00023 2.16959 A76 2.01240 0.00011 0.00004 0.00035 0.00039 2.01279 A77 1.92681 0.00000 -0.00006 0.00011 0.00005 1.92687 A78 1.92599 -0.00002 -0.00006 -0.00007 -0.00013 1.92586 A79 1.83852 -0.00001 -0.00008 0.00014 0.00005 1.83857 A80 1.90508 0.00000 -0.00010 0.00019 0.00010 1.90518 A81 1.93409 0.00002 0.00005 -0.00021 -0.00016 1.93393 A82 1.93289 0.00002 0.00024 -0.00017 0.00008 1.93297 A83 1.90046 -0.00009 -0.00056 0.00103 0.00046 1.90092 A84 1.91834 -0.00040 -0.00037 -0.00248 -0.00301 1.91533 A85 1.90202 0.00145 0.00253 0.00391 0.00656 1.90857 A86 1.90779 0.00027 0.00101 0.00095 0.00200 1.90979 A87 1.88889 -0.00081 -0.00189 0.00016 -0.00178 1.88712 A88 1.94561 -0.00041 -0.00075 -0.00343 -0.00410 1.94150 A89 1.93689 0.00037 0.00092 -0.00144 -0.00050 1.93640 A90 1.95366 0.00048 0.00138 0.00162 0.00293 1.95659 A91 1.90233 -0.00086 -0.00264 0.00098 -0.00164 1.90069 A92 1.81860 -0.00032 0.00162 -0.00253 -0.00090 1.81769 A93 1.93081 0.00022 -0.00013 0.00330 0.00315 1.93396 A94 1.92080 0.00016 -0.00096 -0.00201 -0.00293 1.91786 A95 1.90150 -0.00024 -0.00127 0.00423 0.00289 1.90439 A96 1.87879 0.00017 0.00042 -0.00304 -0.00259 1.87621 A97 1.96339 -0.00036 -0.00023 0.00001 -0.00024 1.96315 A98 1.89713 -0.00008 0.00059 -0.00061 0.00001 1.89714 A99 1.87963 0.00042 0.00020 0.00353 0.00374 1.88337 A100 1.94228 0.00008 0.00029 -0.00396 -0.00369 1.93859 A101 1.91279 -0.00002 -0.00001 0.00733 0.00710 1.91989 A102 1.90776 0.00025 0.00112 0.00129 0.00248 1.91024 A103 1.92425 0.00000 -0.00233 -0.00422 -0.00648 1.91777 A104 1.90771 -0.00015 -0.00003 -0.00545 -0.00540 1.90231 A105 1.95821 -0.00001 -0.00029 0.00222 0.00199 1.96020 A106 1.85176 -0.00007 0.00165 -0.00154 0.00006 1.85182 A107 1.88898 0.00030 -0.00300 -0.00091 -0.00379 1.88518 A108 1.93368 -0.00101 -0.00017 -0.00638 -0.00645 1.92724 A109 1.92156 0.00069 0.00184 0.00310 0.00488 1.92644 A110 1.91426 0.00043 -0.00033 0.00392 0.00327 1.91753 A111 1.89458 -0.00023 0.00038 0.00266 0.00311 1.89769 A112 1.91026 -0.00016 0.00123 -0.00215 -0.00085 1.90941 A113 1.94737 0.00021 0.00133 0.00065 0.00194 1.94931 A114 2.05113 -0.00015 -0.00034 0.00225 0.00191 2.05304 A115 1.86823 0.00080 -0.00030 -0.00130 -0.00160 1.86663 A116 1.86836 0.00055 0.00312 -0.00166 0.00146 1.86982 A117 1.98542 0.00022 -0.00073 -0.00022 -0.00101 1.98442 A118 2.10845 0.00016 0.00265 0.00171 0.00429 2.11274 A119 2.18929 -0.00038 -0.00172 -0.00148 -0.00326 2.18602 A120 2.02225 -0.00071 -0.00035 -0.00247 -0.00282 2.01943 A121 1.92578 -0.00014 0.00059 -0.00111 -0.00052 1.92527 A122 1.90146 0.00023 -0.00063 0.00503 0.00439 1.90586 A123 1.83469 0.00007 0.00102 -0.00187 -0.00085 1.83385 A124 1.92376 -0.00020 -0.00161 0.00097 -0.00064 1.92312 A125 1.93607 0.00006 0.00141 -0.00200 -0.00059 1.93547 A126 1.94006 0.00000 -0.00068 -0.00101 -0.00169 1.93837 A127 1.88568 0.00011 0.00108 -0.00101 0.00007 1.88575 A128 1.98099 -0.00046 -0.00051 -0.00284 -0.00325 1.97774 A129 1.96683 0.00094 -0.00002 0.00383 0.00374 1.97057 A130 1.83509 0.00010 0.00080 -0.00330 -0.00255 1.83255 A131 1.86645 -0.00062 -0.00029 -0.00078 -0.00105 1.86540 A132 1.92003 -0.00015 -0.00093 0.00355 0.00260 1.92263 A133 1.91787 0.00015 0.00253 0.00693 0.00945 1.92732 A134 1.90025 0.00048 0.00026 0.00497 0.00504 1.90529 A135 1.97637 0.00018 -0.00432 -0.00474 -0.00902 1.96734 A136 1.88191 0.00009 0.00160 0.00635 0.00788 1.88979 A137 1.89181 0.00006 0.00173 -0.00629 -0.00456 1.88725 A138 1.89327 -0.00097 -0.00163 -0.00685 -0.00839 1.88488 A139 1.95206 -0.00069 0.00116 -0.00332 -0.00230 1.94976 A140 1.88586 0.00001 0.00092 0.00020 0.00111 1.88697 A141 1.85161 0.00242 0.01021 0.01386 0.02414 1.87575 A142 1.90628 0.00046 0.00105 -0.00640 -0.00529 1.90098 A143 1.94465 -0.00168 -0.01277 -0.00417 -0.01693 1.92773 A144 1.92206 -0.00045 -0.00012 0.00045 0.00017 1.92223 A145 1.94354 -0.00014 -0.00352 -0.00166 -0.00533 1.93821 A146 1.85883 0.00049 0.00090 0.00208 0.00304 1.86186 A147 1.94767 -0.00065 0.00542 -0.00062 0.00489 1.95256 A148 1.87430 -0.00021 0.00224 -0.00169 0.00056 1.87486 A149 1.98235 0.00070 -0.00619 0.00620 0.00008 1.98243 A150 1.84863 -0.00017 0.00178 -0.00480 -0.00304 1.84559 A151 1.89490 0.00015 -0.00299 0.00442 0.00143 1.89633 A152 1.94045 -0.00067 -0.00092 0.00109 0.00013 1.94059 A153 1.90270 0.00028 0.00119 0.00022 0.00142 1.90413 A154 1.90429 0.00076 0.00425 -0.00618 -0.00191 1.90238 A155 1.90763 -0.00048 -0.00111 0.00047 -0.00066 1.90698 A156 1.91354 -0.00004 -0.00047 0.00004 -0.00042 1.91312 A157 1.97623 -0.00003 0.00193 0.00351 0.00552 1.98175 A158 1.86639 -0.00088 -0.01075 0.00173 -0.00903 1.85737 A159 1.87944 0.00116 0.00510 0.00025 0.00535 1.88479 A160 1.89323 -0.00033 -0.00081 0.00268 0.00187 1.89510 A161 1.97921 -0.00019 -0.00018 0.00116 0.00096 1.98017 A162 2.15872 0.00043 0.00013 0.00058 0.00070 2.15942 A163 2.14514 -0.00026 0.00013 -0.00216 -0.00204 2.14310 A164 1.86139 0.00011 -0.00028 -0.00070 -0.00098 1.86041 D1 0.00124 -0.00020 -0.00121 0.00256 0.00136 0.00260 D2 -3.10643 -0.00012 -0.00032 0.00086 0.00054 -3.10589 D3 3.07916 -0.00010 -0.00003 -0.00106 -0.00109 3.07807 D4 -0.02851 -0.00002 0.00086 -0.00277 -0.00191 -0.03042 D5 -0.30748 0.00021 0.00209 -0.00906 -0.00697 -0.31444 D6 2.89498 0.00008 0.00093 -0.00544 -0.00450 2.89048 D7 2.68604 -0.00032 -0.00299 -0.02782 -0.03081 2.65523 D8 -0.50450 0.00098 0.01456 -0.02997 -0.01540 -0.51990 D9 -0.51443 -0.00021 -0.00190 -0.03131 -0.03320 -0.54763 D10 2.57822 0.00110 0.01566 -0.03345 -0.01779 2.56043 D11 0.94649 0.00000 -0.00019 -0.00306 -0.00326 0.94323 D12 -1.11171 -0.00002 -0.00094 -0.00258 -0.00352 -1.11523 D13 3.11266 0.00000 -0.00072 -0.00389 -0.00462 3.10805 D14 -1.11171 -0.00001 -0.00004 -0.00195 -0.00198 -1.11369 D15 3.11328 -0.00003 -0.00078 -0.00147 -0.00224 3.11103 D16 1.05446 0.00000 -0.00056 -0.00278 -0.00334 1.05112 D17 3.12905 0.00007 -0.00236 0.00312 0.00077 3.12981 D18 1.07085 0.00005 -0.00310 0.00360 0.00051 1.07136 D19 -0.98796 0.00007 -0.00289 0.00229 -0.00059 -0.98855 D20 0.86233 0.00000 -0.00136 0.00875 0.00739 0.86972 D21 -1.22543 0.00008 -0.00064 0.00759 0.00696 -1.21847 D22 2.94176 0.00052 0.00023 0.00657 0.00680 2.94856 D23 -2.81256 0.00022 0.00517 -0.00579 -0.00062 -2.81318 D24 -0.65280 0.00039 0.00331 0.00048 0.00379 -0.64901 D25 1.40724 0.00012 0.00346 -0.00100 0.00246 1.40970 D26 0.80454 0.00006 0.00047 -0.00243 -0.00196 0.80258 D27 2.88730 0.00003 0.00000 -0.00210 -0.00210 2.88520 D28 -1.33286 0.00001 0.00028 -0.00232 -0.00204 -1.33490 D29 2.85940 0.00006 0.00097 -0.00197 -0.00100 2.85840 D30 -1.34102 0.00003 0.00050 -0.00164 -0.00114 -1.34216 D31 0.72200 0.00001 0.00078 -0.00185 -0.00107 0.72093 D32 -1.36703 0.00002 0.00042 -0.00055 -0.00013 -1.36716 D33 0.71574 -0.00002 -0.00006 -0.00022 -0.00027 0.71547 D34 2.77876 -0.00003 0.00022 -0.00043 -0.00021 2.77855 D35 -0.92344 0.00014 0.01283 0.00802 0.02086 -0.90259 D36 1.20748 0.00001 0.01246 0.00681 0.01926 1.22675 D37 -2.99897 0.00007 0.01260 0.00702 0.01961 -2.97935 D38 -0.27520 0.00003 -0.00034 0.00388 0.00355 -0.27165 D39 2.83161 -0.00005 -0.00125 0.00568 0.00443 2.83604 D40 -2.33522 0.00006 -0.00012 0.00421 0.00410 -2.33112 D41 0.77159 -0.00002 -0.00103 0.00600 0.00497 0.77657 D42 1.79874 0.00005 -0.00060 0.00441 0.00381 1.80255 D43 -1.37763 -0.00003 -0.00151 0.00620 0.00469 -1.37294 D44 2.82773 0.00007 0.01061 0.01572 0.02632 2.85406 D45 0.71657 0.00007 0.01102 0.01420 0.02522 0.74179 D46 -1.42553 0.00006 0.01083 0.01455 0.02538 -1.40015 D47 2.08020 0.00021 -0.00483 0.02495 0.02012 2.10032 D48 -2.12067 0.00032 -0.00319 0.02452 0.02133 -2.09934 D49 -0.02805 0.00047 -0.00012 0.02031 0.02020 -0.00785 D50 -0.43498 0.00152 0.02404 0.02938 0.05341 -0.38157 D51 2.75537 0.00021 0.00655 0.03147 0.03802 2.79339 D52 -0.51910 0.00005 -0.00311 -0.05050 -0.05362 -0.57272 D53 1.62737 0.00005 -0.00268 -0.04885 -0.05153 1.57584 D54 -2.57740 -0.00011 -0.00306 -0.04971 -0.05277 -2.63017 D55 -3.12385 0.00047 0.00785 -0.00632 0.00154 -3.12231 D56 1.09993 -0.00008 0.00439 -0.00436 0.00003 1.09996 D57 -1.01243 0.00001 0.00353 -0.00316 0.00037 -1.01205 D58 1.06264 0.00035 0.00591 -0.00623 -0.00031 1.06233 D59 -0.99677 -0.00019 0.00246 -0.00427 -0.00181 -0.99858 D60 -3.10913 -0.00011 0.00159 -0.00306 -0.00147 -3.11060 D61 -1.07858 0.00033 0.00570 -0.00536 0.00034 -1.07824 D62 -3.13799 -0.00022 0.00224 -0.00340 -0.00116 -3.13915 D63 1.03284 -0.00014 0.00138 -0.00220 -0.00083 1.03202 D64 1.05799 0.00017 -0.00307 0.00447 0.00141 1.05940 D65 -1.03294 0.00020 -0.00341 0.00446 0.00106 -1.03189 D66 -3.05870 -0.00015 -0.00536 0.00720 0.00185 -3.05686 D67 2.71740 -0.00006 -0.00885 0.02508 0.01623 2.73363 D68 -0.49384 0.00040 -0.00626 0.03069 0.02443 -0.46941 D69 -1.49641 -0.00036 -0.01181 0.02712 0.01531 -1.48111 D70 1.57553 0.00010 -0.00923 0.03273 0.02350 1.59903 D71 0.56093 -0.00005 -0.00921 0.02564 0.01643 0.57736 D72 -2.65031 0.00041 -0.00663 0.03125 0.02462 -2.62569 D73 2.97391 0.00007 -0.00114 -0.00115 -0.00229 2.97161 D74 0.92959 0.00007 -0.00148 -0.00040 -0.00189 0.92770 D75 -1.18661 -0.00022 -0.00290 0.00056 -0.00234 -1.18895 D76 0.94844 -0.00020 -0.00250 -0.00419 -0.00669 0.94175 D77 -1.09588 -0.00020 -0.00284 -0.00345 -0.00628 -1.10216 D78 3.07111 -0.00050 -0.00426 -0.00248 -0.00674 3.06437 D79 -1.21239 0.00010 -0.00356 -0.00343 -0.00699 -1.21938 D80 3.02648 0.00010 -0.00390 -0.00268 -0.00658 3.01990 D81 0.91028 -0.00019 -0.00532 -0.00171 -0.00704 0.90324 D82 -1.03287 0.00008 0.00313 -0.00031 0.00282 -1.03005 D83 -3.12073 -0.00019 0.00279 -0.00183 0.00095 -3.11978 D84 1.08669 -0.00005 0.00251 0.00147 0.00398 1.09067 D85 -2.77978 -0.00065 0.00097 0.01198 0.01294 -2.76683 D86 -0.67646 -0.00048 -0.00141 0.01132 0.00991 -0.66655 D87 1.34277 -0.00050 -0.00013 0.01077 0.01065 1.35341 D88 -0.90127 0.00024 0.00218 0.00516 0.00733 -0.89394 D89 1.16788 0.00009 0.00115 0.00574 0.00689 1.17476 D90 -3.07956 0.00015 -0.00033 0.00787 0.00755 -3.07201 D91 1.12299 0.00002 0.00179 0.00472 0.00651 1.12950 D92 -3.09105 -0.00013 0.00076 0.00531 0.00607 -3.08498 D93 -1.05530 -0.00007 -0.00071 0.00744 0.00672 -1.04857 D94 -3.06040 0.00014 0.00401 0.00531 0.00932 -3.05108 D95 -0.99125 -0.00001 0.00299 0.00589 0.00888 -0.98238 D96 1.04450 0.00005 0.00151 0.00802 0.00954 1.05404 D97 0.52350 -0.00011 0.01438 0.00332 0.01770 0.54119 D98 2.65888 -0.00006 0.01390 0.00523 0.01912 2.67801 D99 -1.55017 -0.00008 0.01487 0.00496 0.01983 -1.53034 D100 -1.14314 -0.00005 -0.00228 -0.00202 -0.00431 -1.14744 D101 0.93169 -0.00018 -0.00238 -0.00100 -0.00338 0.92831 D102 3.04409 -0.00013 -0.00358 0.00067 -0.00290 3.04119 D103 3.08247 0.00007 -0.00058 -0.00460 -0.00517 3.07730 D104 -1.12589 -0.00006 -0.00067 -0.00357 -0.00424 -1.13013 D105 0.98652 -0.00001 -0.00187 -0.00190 -0.00377 0.98274 D106 1.04813 0.00017 -0.00001 -0.00452 -0.00453 1.04360 D107 3.12295 0.00004 -0.00011 -0.00349 -0.00360 3.11935 D108 -1.04783 0.00010 -0.00130 -0.00182 -0.00312 -1.05095 D109 1.36386 -0.00001 -0.00829 0.01810 0.00981 1.37367 D110 -0.79875 -0.00018 -0.01049 0.01948 0.00900 -0.78975 D111 -2.86421 -0.00001 -0.01015 0.02082 0.01068 -2.85353 D112 2.32121 -0.00001 -0.00228 -0.00655 -0.00871 2.31250 D113 -1.86260 0.00010 -0.00466 -0.00616 -0.01093 -1.87353 D114 0.25295 -0.00031 -0.00201 -0.01100 -0.01301 0.23993 D115 3.09627 0.00022 0.00069 0.00526 0.00595 3.10222 D116 0.02540 -0.00021 -0.00179 -0.00069 -0.00247 0.02293 D117 -1.06367 0.00000 -0.00119 -0.00295 -0.00414 -1.06781 D118 1.04380 -0.00002 -0.00138 -0.00268 -0.00406 1.03973 D119 3.13073 -0.00001 -0.00117 -0.00284 -0.00401 3.12672 D120 -2.54481 -0.00078 -0.01575 -0.03549 -0.05128 -2.59609 D121 1.62691 0.00001 -0.01352 -0.02949 -0.04305 1.58386 D122 -0.45947 0.00009 -0.01504 -0.03078 -0.04584 -0.50531 D123 1.64901 -0.00081 -0.01641 -0.03579 -0.05219 1.59683 D124 -0.46245 -0.00002 -0.01417 -0.02979 -0.04396 -0.50641 D125 -2.54883 0.00007 -0.01570 -0.03108 -0.04674 -2.59558 D126 -0.48786 -0.00098 -0.01691 -0.03249 -0.04941 -0.53727 D127 -2.59933 -0.00019 -0.01468 -0.02649 -0.04118 -2.64051 D128 1.59747 -0.00011 -0.01621 -0.02779 -0.04397 1.55351 D129 1.24523 -0.00053 0.00129 0.00673 0.00789 1.25312 D130 -0.83966 -0.00034 0.00158 0.00639 0.00794 -0.83173 D131 -2.92710 0.00075 0.00375 0.00773 0.01142 -2.91568 D132 2.03380 -0.00031 0.01458 0.05082 0.06534 2.09914 D133 -1.10012 0.00005 0.00733 0.04879 0.05608 -1.04404 D134 -2.18516 -0.00006 0.01424 0.05433 0.06855 -2.11662 D135 0.96411 0.00029 0.00699 0.05230 0.05929 1.02339 D136 -0.08657 -0.00051 0.01381 0.05351 0.06737 -0.01920 D137 3.06270 -0.00016 0.00656 0.05148 0.05811 3.12081 D138 1.63828 -0.00026 -0.01214 -0.00918 -0.02130 1.61697 D139 -0.41603 -0.00012 -0.01238 -0.00905 -0.02143 -0.43746 D140 -2.56204 -0.00011 -0.01289 -0.00193 -0.01483 -2.57688 D141 -0.38543 -0.00040 -0.01561 -0.00612 -0.02169 -0.40712 D142 -2.43974 -0.00026 -0.01585 -0.00599 -0.02182 -2.46156 D143 1.69744 -0.00025 -0.01635 0.00113 -0.01522 1.68222 D144 -2.51434 -0.00031 -0.01347 -0.00533 -0.01878 -2.53312 D145 1.71453 -0.00018 -0.01372 -0.00520 -0.01891 1.69563 D146 -0.43148 -0.00017 -0.01422 0.00192 -0.01231 -0.44379 D147 -0.76495 0.00037 0.01452 0.01181 0.02636 -0.73858 D148 -2.85930 -0.00014 0.01170 0.01424 0.02597 -2.83333 D149 1.35336 -0.00030 0.01143 0.01276 0.02421 1.37756 D150 -2.37017 -0.00091 -0.00161 -0.01256 -0.01420 -2.38437 D151 -0.23593 -0.00087 -0.00229 -0.01159 -0.01388 -0.24981 D152 1.76434 -0.00104 -0.00097 -0.01393 -0.01487 1.74946 D153 1.08989 -0.00020 0.00176 -0.01735 -0.01565 1.07424 D154 -3.10291 -0.00024 0.00241 -0.01878 -0.01642 -3.11933 D155 -1.07382 -0.00018 0.00372 -0.02231 -0.01861 -1.09243 D156 3.13257 -0.00018 0.00188 -0.01898 -0.01713 3.11544 D157 -1.06024 -0.00022 0.00253 -0.02041 -0.01789 -1.07813 D158 0.96885 -0.00016 0.00384 -0.02394 -0.02009 0.94876 D159 -1.04437 0.00012 0.00268 -0.02203 -0.01938 -1.06375 D160 1.04601 0.00008 0.00332 -0.02346 -0.02014 1.02587 D161 3.07510 0.00014 0.00463 -0.02699 -0.02234 3.05276 D162 1.13134 -0.00016 -0.00680 0.01626 0.00950 1.14084 D163 -3.05628 -0.00039 -0.00839 0.02386 0.01544 -3.04084 D164 -0.97865 -0.00018 -0.00738 0.02301 0.01562 -0.96302 D165 -2.72520 0.00022 0.01659 0.03645 0.05305 -2.67215 D166 -0.64095 0.00024 0.01257 0.03383 0.04642 -0.59453 D167 1.43579 0.00012 0.01358 0.03814 0.05168 1.48747 D168 1.46757 0.00002 0.01524 0.03375 0.04903 1.51660 D169 -2.73136 0.00004 0.01122 0.03114 0.04239 -2.68897 D170 -0.65462 -0.00008 0.01223 0.03544 0.04766 -0.60696 D171 -0.58149 0.00020 0.01340 0.03781 0.05121 -0.53028 D172 1.50275 0.00022 0.00938 0.03520 0.04458 1.54733 D173 -2.70369 0.00010 0.01039 0.03950 0.04984 -2.65384 D174 1.38083 0.00022 0.02972 0.05907 0.08868 1.46951 D175 -0.75640 0.00025 0.03161 0.05113 0.08284 -0.67356 D176 -2.83856 0.00047 0.03077 0.05749 0.08826 -2.75030 D177 2.70664 -0.00139 -0.00408 -0.01027 -0.01436 2.69229 D178 -1.48155 -0.00077 -0.00132 -0.01440 -0.01572 -1.49727 D179 0.62997 -0.00107 -0.00170 -0.01352 -0.01521 0.61476 D180 -3.02580 -0.00001 -0.00698 0.00756 0.00056 -3.02524 D181 0.10770 -0.00038 0.00058 0.00972 0.01032 0.11802 D182 -0.95543 -0.00012 0.01699 -0.06860 -0.05161 -1.00704 D183 1.15875 -0.00031 0.01496 -0.06488 -0.04992 1.10883 D184 -3.04380 -0.00016 0.01440 -0.06455 -0.05015 -3.09395 D185 -2.56915 -0.00039 -0.02303 0.02481 0.00181 -2.56734 D186 1.59669 -0.00011 -0.02264 0.02453 0.00193 1.59862 D187 -0.49558 -0.00023 -0.02396 0.02793 0.00398 -0.49160 D188 1.68627 -0.00032 -0.02441 0.03117 0.00676 1.69304 D189 -0.43108 -0.00005 -0.02402 0.03089 0.00689 -0.42419 D190 -2.52335 -0.00017 -0.02535 0.03428 0.00894 -2.51441 D191 -0.51095 -0.00052 -0.02270 0.02546 0.00276 -0.50819 D192 -2.62831 -0.00025 -0.02231 0.02517 0.00289 -2.62542 D193 1.56261 -0.00037 -0.02363 0.02857 0.00494 1.56755 D194 -0.67193 -0.00007 0.02369 -0.03339 -0.00963 -0.68156 D195 -2.72924 -0.00003 0.02214 -0.02855 -0.00638 -2.73562 D196 1.54994 0.00071 0.02250 -0.02756 -0.00502 1.54492 D197 2.45770 0.00013 -0.01326 0.01405 0.00083 2.45853 D198 -0.70005 -0.00068 -0.00135 -0.01466 -0.01598 -0.71603 D199 -1.75601 0.00041 -0.01213 0.01451 0.00239 -1.75363 D200 1.36942 -0.00040 -0.00023 -0.01420 -0.01442 1.35500 D201 0.22798 0.00012 -0.01181 0.01198 0.00012 0.22809 D202 -2.92978 -0.00068 0.00010 -0.01674 -0.01669 -2.94647 D203 1.52620 0.00045 -0.01371 0.07216 0.05846 1.58465 D204 -0.57249 0.00030 -0.01634 0.08197 0.06569 -0.50680 D205 -2.63333 -0.00044 -0.02208 0.07410 0.05200 -2.58133 D206 -0.53129 -0.00002 -0.01731 0.05753 0.04023 -0.49106 D207 -2.62998 -0.00017 -0.01994 0.06735 0.04746 -2.58252 D208 1.59237 -0.00092 -0.02568 0.05947 0.03377 1.62614 D209 -2.63879 0.00076 -0.01265 0.06583 0.05319 -2.58560 D210 1.54571 0.00061 -0.01528 0.07564 0.06042 1.60613 D211 -0.51513 -0.00014 -0.02102 0.06777 0.04673 -0.46839 D212 1.19927 0.00035 -0.00404 -0.01055 -0.01456 1.18472 D213 -0.88081 -0.00015 -0.00816 -0.02525 -0.03340 -0.91421 D214 -2.92610 0.00026 -0.01019 -0.01760 -0.02777 -2.95387 D215 0.50869 0.00068 0.02495 0.07702 0.10194 0.61064 D216 2.64149 0.00103 0.02656 0.07820 0.10477 2.74626 D217 -1.60275 0.00064 0.02849 0.07860 0.10713 -1.49562 D218 -0.52427 0.00020 0.01958 -0.05963 -0.03999 -0.56427 D219 1.51389 0.00016 0.02092 -0.06131 -0.04037 1.47351 D220 -2.75963 -0.00009 0.02640 -0.06614 -0.03972 -2.79935 D221 1.56244 0.00008 0.02215 -0.06567 -0.04351 1.51893 D222 -2.68259 0.00004 0.02350 -0.06735 -0.04389 -2.72648 D223 -0.67292 -0.00022 0.02898 -0.07218 -0.04323 -0.71616 D224 -2.59345 -0.00128 0.01448 -0.07218 -0.05763 -2.65108 D225 -0.55529 -0.00132 0.01582 -0.07385 -0.05801 -0.61330 D226 1.45437 -0.00158 0.02130 -0.07868 -0.05735 1.39702 D227 -3.01546 -0.00005 -0.38230 0.06202 -0.32018 2.94754 D228 -0.88706 -0.00032 -0.38195 0.06443 -0.31762 -1.20468 D229 1.23107 -0.00118 -0.38910 0.05386 -0.33526 0.89582 D230 -1.06278 -0.00003 0.00310 0.01411 0.01723 -1.04555 D231 1.02663 0.00023 0.00156 0.01628 0.01785 1.04448 D232 3.11525 0.00009 0.00251 0.01311 0.01564 3.13089 D233 -3.09149 -0.00042 0.00262 0.01350 0.01614 -3.07535 D234 -1.00208 -0.00016 0.00108 0.01566 0.01676 -0.98532 D235 1.08654 -0.00031 0.00203 0.01250 0.01455 1.10109 D236 1.15380 -0.00047 0.00253 0.01696 0.01948 1.17328 D237 -3.03997 -0.00021 0.00099 0.01912 0.02010 -3.01988 D238 -0.95135 -0.00035 0.00194 0.01596 0.01789 -0.93347 D239 1.14435 -0.00083 -0.03324 0.01498 -0.01828 1.12606 D240 -1.07008 -0.00066 -0.02788 0.01266 -0.01518 -1.08526 D241 -3.12291 -0.00067 -0.02835 0.01439 -0.01396 -3.13687 D242 -0.01656 -0.00028 0.00910 -0.01750 -0.00840 -0.02496 D243 3.14105 0.00051 -0.00273 0.01093 0.00820 -3.13393 Item Value Threshold Converged? Maximum Force 0.002424 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.574356 0.001800 NO RMS Displacement 0.085554 0.001200 NO Predicted change in Energy=-6.986286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 15:45:23 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 -7.401354 0.851908 0.678949 2 6 0 -5.554822 -0.110476 -0.513057 3 6 0 -6.414248 -0.042426 -1.775464 4 6 0 -7.851392 -0.447219 -1.402661 5 6 0 -8.281282 0.254348 -0.142224 6 1 0 -6.023559 -0.759721 -2.501182 7 1 0 -8.504390 -0.143654 -2.233936 8 1 0 -9.333563 0.317678 0.114543 9 1 0 -5.639925 -1.096770 -0.045032 10 8 0 -6.050371 0.881320 0.448673 11 8 0 -4.249310 0.230888 -0.801873 12 8 0 -6.367992 1.229809 -2.388910 13 1 0 -6.570418 1.895461 -1.711247 14 8 0 -7.850670 -1.874387 -1.265428 15 1 0 -8.652922 -2.131927 -0.784709 16 6 0 -7.880447 1.615126 1.890635 17 8 0 -7.089198 1.726060 2.972951 18 8 0 -8.962519 2.158699 1.879867 19 6 0 -6.007819 0.818109 3.267314 20 1 0 -6.233791 -0.195540 2.924283 21 1 0 -5.076630 1.170234 2.820784 22 1 0 -5.931186 0.818488 4.356643 23 6 0 -2.212906 -1.065878 -0.582857 24 6 0 -0.873736 0.766352 -1.255237 25 6 0 -1.777717 1.789012 -0.535197 26 6 0 -2.523732 1.115586 0.628466 27 6 0 -3.223362 -0.162460 0.130956 28 1 0 -1.444850 -1.376782 0.142752 29 1 0 -2.521567 2.119182 -1.275221 30 1 0 -1.784593 0.841376 1.388357 31 1 0 -3.668087 -0.695831 0.976880 32 1 0 -0.475761 1.194264 -2.183988 33 8 0 -1.587976 -0.378067 -1.667103 34 8 0 0.189916 0.441385 -0.387786 35 8 0 -1.045016 2.892341 -0.032661 36 1 0 -0.279456 3.058587 -0.610812 37 8 0 -3.435772 1.986733 1.268023 38 1 0 -4.232173 2.032890 0.709573 39 6 0 -2.856352 -2.347060 -1.099499 40 8 0 -2.172148 -2.890074 -2.112658 41 8 0 -3.842014 -2.845389 -0.594131 42 6 0 -2.698955 -4.132967 -2.615935 43 1 0 -2.695156 -4.893877 -1.831399 44 1 0 -3.721191 -3.994214 -2.975945 45 1 0 -2.036819 -4.416742 -3.433607 46 6 0 2.588697 0.661259 -0.416078 47 6 0 3.744123 -1.258457 0.373679 48 6 0 2.962223 -2.037960 -0.724939 49 6 0 1.486034 -1.612863 -0.689257 50 6 0 1.362725 -0.093673 -0.994086 51 1 0 3.370099 0.707528 -1.181382 52 1 0 3.026824 -3.106662 -0.480766 53 1 0 0.927805 -2.173209 -1.442893 54 1 0 1.335023 0.058524 -2.076608 55 1 0 3.781952 -1.828653 1.305258 56 8 0 3.089541 -0.036843 0.737172 57 8 0 5.036807 -0.985431 -0.096069 58 8 0 3.456073 -1.783055 -2.022444 59 1 0 4.361941 -2.141901 -2.057379 60 8 0 0.912091 -1.960620 0.567093 61 1 0 1.124287 -1.243114 1.187189 62 6 0 2.184675 2.084903 -0.065845 63 8 0 2.350265 2.386916 1.218956 64 8 0 1.755932 2.843280 -0.916338 65 6 0 1.840822 3.677797 1.631282 66 1 0 2.304577 4.473616 1.044029 67 1 0 0.756772 3.694877 1.499407 68 1 0 2.108598 3.765021 2.683697 69 6 0 7.404542 -1.468220 -0.012674 70 6 0 7.451850 0.903250 -0.467923 71 6 0 6.683538 1.293405 0.809429 72 6 0 6.358484 0.060679 1.679148 73 6 0 6.126582 -1.183448 0.808253 74 1 0 8.031366 -2.158680 0.563434 75 1 0 5.742317 1.775517 0.508432 76 1 0 7.243756 -0.131124 2.296294 77 1 0 5.908849 -2.045435 1.448790 78 1 0 6.753301 0.702458 -1.288165 79 8 0 8.218406 -0.309290 -0.213443 80 8 0 8.325652 1.878849 -0.880015 81 1 0 8.677550 2.293140 -0.070980 82 8 0 7.494945 2.211796 1.532284 83 1 0 6.953795 2.597306 2.240123 84 8 0 5.306593 0.319446 2.587248 85 1 0 4.489610 0.493072 2.076917 86 6 0 7.109352 -2.153868 -1.368116 87 8 0 7.876148 -1.708097 -2.367932 88 8 0 6.290605 -3.034851 -1.511925 89 1 0 8.451983 -1.006170 -1.988934 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1305062 0.0231587 0.0211141 Leave Link 202 at Sat Mar 29 15:45:23 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 7764.6081279178 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 Sat Mar 29 15:45:23 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= 703 704 704 704 704 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 15:45:26 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 Sat Mar 29 15:45:26 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= 0.003945 -0.008161 0.010804 Rot= 1.000000 -0.000412 0.000286 0.000160 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= -2856.87448887009 Leave Link 401 at Sat Mar 29 15:45:31 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= 660000000 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= -2856.93737735569 DIIS: error= 7.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.93737735569 IErMin= 1 ErrMin= 7.05D-03 ErrMax= 7.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-02 BMatP= 2.08D-02 IDIUse=3 WtCom= 9.30D-01 WtEn= 7.05D-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=3.12D-04 MaxDP=4.52D-02 OVMax= 3.84D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.12D-04 CP: 1.00D+00 E= -2856.97353528633 Delta-E= -0.036157930643 Rises=F Damp=F DIIS: error= 7.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97353528633 IErMin= 2 ErrMin= 7.14D-04 ErrMax= 7.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-04 BMatP= 2.08D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.14D-03 Coeff-Com: -0.156D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.155D-01 0.102D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.38D-05 MaxDP=1.31D-02 DE=-3.62D-02 OVMax= 7.40D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 7.17D-05 CP: 9.99D-01 1.06D+00 E= -2856.97332816493 Delta-E= 0.000207121398 Rises=F Damp=F DIIS: error= 9.81D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97353528633 IErMin= 2 ErrMin= 7.14D-04 ErrMax= 9.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-03 BMatP= 7.53D-04 IDIUse=3 WtCom= 2.42D-01 WtEn= 7.58D-01 Coeff-Com: -0.445D-01 0.615D+00 0.429D+00 Coeff-En: 0.000D+00 0.564D+00 0.436D+00 Coeff: -0.108D-01 0.576D+00 0.435D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.38D-05 MaxDP=7.20D-03 DE= 2.07D-04 OVMax= 4.72D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.91D-05 CP: 9.99D-01 1.09D+00 4.66D-01 E= -2856.97432875487 Delta-E= -0.001000589937 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97432875487 IErMin= 4 ErrMin= 1.64D-04 ErrMax= 1.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-05 BMatP= 7.53D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: -0.210D-01 0.227D+00 0.238D+00 0.557D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.210D-01 0.226D+00 0.237D+00 0.557D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=1.16D-03 DE=-1.00D-03 OVMax= 1.36D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 7.76D-06 CP: 9.99D-01 1.09D+00 5.30D-01 7.52D-01 E= -2856.97436351072 Delta-E= -0.000034755851 Rises=F Damp=F DIIS: error= 9.94D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97436351072 IErMin= 5 ErrMin= 9.94D-05 ErrMax= 9.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 6.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.726D-02 0.567D-01 0.950D-01 0.388D+00 0.467D+00 Coeff: -0.726D-02 0.567D-01 0.950D-01 0.388D+00 0.467D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.24D-06 MaxDP=5.10D-04 DE=-3.48D-05 OVMax= 6.26D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97438437680 Delta-E= -0.000020866080 Rises=F Damp=F DIIS: error= 6.63D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97438437680 IErMin= 1 ErrMin= 6.63D-05 ErrMax= 6.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-06 BMatP= 7.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.24D-06 MaxDP=5.10D-04 DE=-2.09D-05 OVMax= 3.95D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -2856.97438982174 Delta-E= -0.000005444939 Rises=F Damp=F DIIS: error= 3.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97438982174 IErMin= 2 ErrMin= 3.79D-05 ErrMax= 3.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-06 BMatP= 7.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D+00 0.727D+00 Coeff: 0.273D+00 0.727D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.36D-06 MaxDP=4.27D-04 DE=-5.44D-06 OVMax= 6.12D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.35D-06 CP: 1.00D+00 9.94D-01 E= -2856.97438863080 Delta-E= 0.000001190938 Rises=F Damp=F DIIS: error= 5.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97438982174 IErMin= 2 ErrMin= 3.79D-05 ErrMax= 5.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-06 BMatP= 2.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-02 0.564D+00 0.432D+00 Coeff: 0.343D-02 0.564D+00 0.432D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=2.63D-04 DE= 1.19D-06 OVMax= 4.07D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.41D-07 CP: 1.00D+00 1.01D+00 4.34D-01 E= -2856.97439152025 Delta-E= -0.000002889448 Rises=F Damp=F DIIS: error= 7.47D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97439152025 IErMin= 4 ErrMin= 7.47D-06 ErrMax= 7.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-08 BMatP= 2.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.519D-02 0.325D+00 0.265D+00 0.415D+00 Coeff: -0.519D-02 0.325D+00 0.265D+00 0.415D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.16D-07 MaxDP=3.07D-05 DE=-2.89D-06 OVMax= 4.59D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.53D-07 CP: 1.00D+00 1.01D+00 4.45D-01 4.96D-01 E= -2856.97439158332 Delta-E= -0.000000063073 Rises=F Damp=F DIIS: error= 9.09D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97439158332 IErMin= 5 ErrMin= 9.09D-07 ErrMax= 9.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 8.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-02 0.138D+00 0.115D+00 0.211D+00 0.539D+00 Coeff: -0.273D-02 0.138D+00 0.115D+00 0.211D+00 0.539D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.25D-08 MaxDP=5.22D-06 DE=-6.31D-08 OVMax= 7.45D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.07D-08 CP: 1.00D+00 1.01D+00 4.46D-01 5.04D-01 7.64D-01 E= -2856.97439158430 Delta-E= -0.000000000977 Rises=F Damp=F DIIS: error= 3.92D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97439158430 IErMin= 6 ErrMin= 3.92D-07 ErrMax= 3.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-10 BMatP= 1.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.837D-03 0.350D-01 0.300D-01 0.630D-01 0.293D+00 0.580D+00 Coeff: -0.837D-03 0.350D-01 0.300D-01 0.630D-01 0.293D+00 0.580D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=2.42D-06 DE=-9.77D-10 OVMax= 3.79D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 1.00D+00 1.01D+00 4.46D-01 5.08D-01 8.17D-01 CP: 7.98D-01 E= -2856.97439158474 Delta-E= -0.000000000440 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97439158474 IErMin= 7 ErrMin= 1.84D-07 ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-11 BMatP= 2.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-03 0.169D-02 0.202D-02 0.890D-02 0.111D+00 0.377D+00 Coeff-Com: 0.500D+00 Coeff: -0.131D-03 0.169D-02 0.202D-02 0.890D-02 0.111D+00 0.377D+00 Coeff: 0.500D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.50D-09 MaxDP=1.07D-06 DE=-4.40D-10 OVMax= 1.77D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.07D-09 CP: 1.00D+00 1.01D+00 4.46D-01 5.10D-01 8.27D-01 CP: 8.33D-01 6.02D-01 E= -2856.97439158469 Delta-E= 0.000000000049 Rises=F Damp=F DIIS: error= 6.30D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.97439158474 IErMin= 8 ErrMin= 6.30D-08 ErrMax= 6.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-12 BMatP= 5.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.410D-04-0.409D-02-0.314D-02-0.381D-02 0.254D-01 0.144D+00 Coeff-Com: 0.306D+00 0.536D+00 Coeff: 0.410D-04-0.409D-02-0.314D-02-0.381D-02 0.254D-01 0.144D+00 Coeff: 0.306D+00 0.536D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.09D-09 MaxDP=2.76D-07 DE= 4.91D-11 OVMax= 4.41D-07 SCF Done: E(RB3LYP) = -2856.97439158 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0086 KE= 2.832513904712D+03 PE=-2.222155781188D+04 EE= 8.767461387662D+03 Leave Link 502 at Sat Mar 29 15:48:50 2014, MaxMem= 1048576000 cpu: 1586.7 (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 Sat Mar 29 15:48:51 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 Sat Mar 29 15:48:51 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 Sat Mar 29 15:49:46 2014, MaxMem= 1048576000 cpu: 439.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.98665995D+00-1.07355471D+00 9.84237540D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000579485 -0.000400219 0.000299972 2 6 0.000447046 0.000680038 -0.000090406 3 6 -0.000061887 -0.000160626 0.000107315 4 6 -0.000220474 -0.000105010 -0.000121282 5 6 0.000245081 0.000023355 0.000075147 6 1 0.000052826 0.000076825 0.000009411 7 1 -0.000046891 -0.000003244 0.000016306 8 1 -0.000027620 0.000004484 -0.000006479 9 1 0.000047894 -0.000254870 0.000170606 10 8 -0.000236209 -0.000644407 0.000424051 11 8 0.000041261 -0.000923985 -0.000314495 12 8 -0.000138932 0.000059078 -0.000103834 13 1 0.000100728 -0.000003088 -0.000065442 14 8 0.000089472 0.000034352 0.000046921 15 1 -0.000045991 -0.000011790 -0.000057542 16 6 0.000856080 0.001830644 -0.000540864 17 8 -0.000117265 -0.001005405 0.000279840 18 8 -0.000369701 -0.000609417 0.000144297 19 6 -0.000034198 0.000691842 -0.000308731 20 1 -0.000254444 -0.000306490 -0.000247730 21 1 0.000046285 0.000024045 0.000153084 22 1 0.000052635 -0.000013094 -0.000122884 23 6 -0.000122068 0.000173864 -0.000311894 24 6 -0.000608472 0.000324875 -0.000269985 25 6 0.000273731 -0.000080235 0.000118190 26 6 -0.000247585 0.000285714 0.000194532 27 6 0.000107914 0.000387387 0.000223689 28 1 -0.000031669 0.000043247 -0.000096363 29 1 -0.000100767 -0.000043478 -0.000080458 30 1 0.000195494 0.000075739 0.000042179 31 1 -0.000100301 -0.000225987 -0.000206835 32 1 -0.000213432 0.000002213 -0.000064959 33 8 0.000023419 -0.000041890 0.000223791 34 8 0.000715579 0.000108046 0.000210548 35 8 -0.000149384 -0.000293262 -0.000117919 36 1 -0.000207802 0.000244294 -0.000085145 37 8 0.000468508 -0.000135713 -0.000054346 38 1 -0.000021504 0.000304945 0.000090249 39 6 -0.000078556 -0.000156440 -0.000268804 40 8 0.000044569 0.000059816 -0.000083143 41 8 -0.000212349 0.000357828 0.000301371 42 6 0.000046555 0.000081434 0.000042207 43 1 -0.000004653 -0.000002665 0.000004481 44 1 -0.000021495 -0.000010502 0.000008300 45 1 0.000012879 0.000000537 0.000000385 46 6 -0.000468184 -0.001430459 0.001176545 47 6 -0.001308064 0.000637851 -0.000015246 48 6 0.000488983 0.000077755 0.000293362 49 6 -0.000019912 -0.000513698 -0.000357914 50 6 0.000498313 -0.000353797 0.000497521 51 1 0.000248166 0.000073276 -0.000137755 52 1 -0.000263688 -0.000122009 0.000183271 53 1 0.000091568 -0.000142420 -0.000062593 54 1 -0.000001045 0.000159453 -0.000104210 55 1 0.000075931 -0.000176045 0.000065528 56 8 -0.000343960 -0.000007951 -0.000803721 57 8 0.000696631 -0.000215921 -0.000548563 58 8 -0.000400279 0.000306871 -0.000248354 59 1 0.000531123 0.000324116 -0.000042420 60 8 0.000856351 0.000742650 0.000356387 61 1 -0.000237856 -0.000253240 0.000170371 62 6 0.001918386 0.000298768 -0.000477537 63 8 -0.000696946 -0.000207515 0.000060304 64 8 -0.000538544 0.000018635 0.000105814 65 6 0.000264044 0.000571672 0.000119065 66 1 -0.000101834 -0.000037350 -0.000008675 67 1 0.000030078 -0.000118902 0.000177759 68 1 -0.000098231 0.000058041 0.000088623 69 6 -0.000057105 0.000099104 -0.000182669 70 6 0.003030355 0.001736095 0.000254328 71 6 -0.003803753 -0.000762283 0.002639841 72 6 0.001014694 -0.000713598 -0.000291869 73 6 -0.000911291 0.000439347 0.000650537 74 1 0.000079369 -0.000051469 -0.000271268 75 1 0.000406846 -0.000041858 -0.000250418 76 1 -0.000043170 0.000267875 -0.000361877 77 1 -0.000122692 -0.000106785 -0.000022447 78 1 -0.000069470 -0.000339647 0.000163724 79 8 -0.000695311 -0.000980837 -0.000863443 80 8 -0.000121240 -0.001496454 -0.002104288 81 1 -0.000537609 0.001599015 0.000610332 82 8 0.000223527 0.001320631 0.000096056 83 1 0.001070696 -0.001777860 -0.000342565 84 8 -0.001304251 0.000627572 0.000109401 85 1 0.000407317 0.000230228 -0.000337613 86 6 0.000153570 -0.000869163 0.000579622 87 8 0.000239967 0.000918258 -0.000077683 88 8 -0.000199838 -0.000016298 0.000087269 89 1 0.000403535 -0.000214436 -0.000139865 ------------------------------------------------------------------- Cartesian Forces: Max 0.003803753 RMS 0.000583213 Leave Link 716 at Sat Mar 29 15:49:46 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 0.001988962 RMS 0.000365106 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 = .36511D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 DE= -2.51D-05 DEPred=-6.99D-04 R= 3.60D-02 Trust test= 3.60D-02 RLast= 7.30D-01 DXMaxT set to 4.08D-01 ITU= -1 -1 1 1 1 1 1 1 0 0 0 0 -1 1 0 -1 0 0 1 0 ITU= -1 1 0 1 0 Eigenvalues --- 0.00134 0.00321 0.00414 0.00507 0.00534 Eigenvalues --- 0.00545 0.00560 0.00569 0.00610 0.00655 Eigenvalues --- 0.00719 0.00900 0.01011 0.01081 0.01140 Eigenvalues --- 0.01234 0.01279 0.01350 0.01358 0.01372 Eigenvalues --- 0.01400 0.01412 0.01450 0.01499 0.01528 Eigenvalues --- 0.01542 0.01567 0.01575 0.01592 0.01689 Eigenvalues --- 0.01808 0.01881 0.02010 0.02072 0.02209 Eigenvalues --- 0.02256 0.02299 0.02389 0.02539 0.02823 Eigenvalues --- 0.02949 0.03063 0.03120 0.03323 0.03611 Eigenvalues --- 0.03877 0.03908 0.04079 0.04349 0.04419 Eigenvalues --- 0.04422 0.04474 0.04516 0.04587 0.04734 Eigenvalues --- 0.04754 0.04832 0.04880 0.04904 0.04946 Eigenvalues --- 0.05027 0.05064 0.05138 0.05330 0.05355 Eigenvalues --- 0.05377 0.05516 0.05536 0.05690 0.05736 Eigenvalues --- 0.05887 0.05926 0.06097 0.06246 0.06383 Eigenvalues --- 0.06431 0.06562 0.06691 0.06712 0.06781 Eigenvalues --- 0.06923 0.06978 0.07067 0.07190 0.07243 Eigenvalues --- 0.07288 0.07333 0.07486 0.07591 0.07886 Eigenvalues --- 0.08098 0.08283 0.08657 0.08862 0.09420 Eigenvalues --- 0.09569 0.09671 0.09775 0.10154 0.10234 Eigenvalues --- 0.10327 0.10647 0.10690 0.10796 0.10848 Eigenvalues --- 0.11659 0.11780 0.12061 0.12207 0.12837 Eigenvalues --- 0.13189 0.14750 0.15114 0.15572 0.15802 Eigenvalues --- 0.15877 0.15950 0.15984 0.15988 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16003 Eigenvalues --- 0.16008 0.16018 0.16077 0.16090 0.16113 Eigenvalues --- 0.16199 0.16318 0.16648 0.16690 0.16819 Eigenvalues --- 0.17161 0.17588 0.17661 0.18218 0.18663 Eigenvalues --- 0.18913 0.19394 0.19424 0.19647 0.19854 Eigenvalues --- 0.20227 0.20702 0.20917 0.21285 0.21474 Eigenvalues --- 0.22646 0.22864 0.23543 0.23939 0.24379 Eigenvalues --- 0.24455 0.24870 0.24972 0.25003 0.25037 Eigenvalues --- 0.25087 0.25226 0.25343 0.25629 0.25704 Eigenvalues --- 0.26401 0.26558 0.26639 0.27074 0.27124 Eigenvalues --- 0.27453 0.27538 0.27691 0.27882 0.28015 Eigenvalues --- 0.28158 0.29124 0.29897 0.30246 0.30428 Eigenvalues --- 0.30499 0.30608 0.30676 0.30712 0.30734 Eigenvalues --- 0.30764 0.30789 0.30926 0.30936 0.30979 Eigenvalues --- 0.30997 0.31074 0.31103 0.31142 0.31154 Eigenvalues --- 0.31230 0.31282 0.31475 0.31571 0.31673 Eigenvalues --- 0.31737 0.31780 0.31875 0.31909 0.31937 Eigenvalues --- 0.31945 0.31972 0.32363 0.32873 0.33448 Eigenvalues --- 0.33626 0.34389 0.34616 0.36205 0.37040 Eigenvalues --- 0.38270 0.38727 0.39680 0.40552 0.40711 Eigenvalues --- 0.40829 0.40902 0.41110 0.41764 0.42017 Eigenvalues --- 0.42120 0.42294 0.42424 0.42688 0.42991 Eigenvalues --- 0.43381 0.43613 0.43791 0.44068 0.44113 Eigenvalues --- 0.44532 0.45115 0.45365 0.46233 0.46978 Eigenvalues --- 0.52195 0.52469 0.52657 0.52872 0.53156 Eigenvalues --- 0.53369 0.53578 0.53658 0.53690 0.53762 Eigenvalues --- 0.53934 0.54028 0.54103 0.54315 0.54389 Eigenvalues --- 0.59477 0.76212 0.89071 0.89600 0.89859 Eigenvalues --- 0.90343 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.82698702D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.31D-04 SmlDif= 1.00D-05 RMS Error= 0.1503657359D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.43451 0.38543 0.04891 0.14558 -0.01443 Iteration 1 RMS(Cart)= 0.03511312 RMS(Int)= 0.00617255 Iteration 2 RMS(Cart)= 0.00623513 RMS(Int)= 0.00024621 Iteration 3 RMS(Cart)= 0.00024623 RMS(Int)= 0.00003376 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00003376 ITry= 1 IFail=0 DXMaxC= 2.79D-01 DCOld= 1.00D+10 DXMaxT= 4.08D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53933 -0.00017 0.00033 -0.00029 0.00003 2.53936 R2 2.59040 0.00017 -0.00030 -0.00023 -0.00052 2.58988 R3 2.85356 -0.00026 -0.00033 0.00009 -0.00024 2.85332 R4 2.88882 0.00024 0.00087 -0.00054 0.00033 2.88915 R5 2.06928 0.00030 0.00035 0.00029 0.00064 2.06992 R6 2.77356 0.00000 -0.00346 0.00181 -0.00165 2.77191 R7 2.60776 0.00022 0.00135 -0.00076 0.00059 2.60835 R8 2.90811 0.00017 0.00001 0.00036 0.00037 2.90848 R9 2.06475 -0.00004 -0.00007 0.00001 -0.00006 2.06469 R10 2.67050 0.00012 0.00040 -0.00004 0.00035 2.67085 R11 2.84446 -0.00001 0.00009 -0.00018 -0.00009 2.84437 R12 2.07833 0.00001 0.00001 0.00015 0.00016 2.07850 R13 2.70940 -0.00002 -0.00024 0.00016 -0.00008 2.70932 R14 2.05036 0.00003 0.00002 0.00003 0.00005 2.05042 R15 2.72374 0.00000 -0.00008 -0.00002 -0.00009 2.72365 R16 1.83537 -0.00007 -0.00005 -0.00002 -0.00008 1.83529 R17 1.83316 0.00001 0.00000 -0.00004 -0.00005 1.83311 R18 2.54222 -0.00043 -0.00016 0.00006 -0.00009 2.54213 R19 2.28842 0.00006 0.00007 0.00001 0.00008 2.28850 R20 2.72567 -0.00050 0.00003 -0.00072 -0.00070 2.72497 R21 2.06683 0.00041 0.00000 0.00067 0.00067 2.06750 R22 2.06187 -0.00002 0.00015 -0.00005 0.00009 2.06197 R23 2.06362 -0.00012 0.00011 -0.00004 0.00006 2.06368 R24 2.89487 -0.00056 0.00002 -0.00091 -0.00089 2.89398 R25 2.08134 -0.00010 -0.00003 0.00022 0.00019 2.08153 R26 2.69855 -0.00041 -0.00043 0.00077 0.00034 2.69888 R27 2.87981 -0.00019 -0.00061 0.00016 -0.00044 2.87937 R28 2.91623 0.00014 0.00052 -0.00134 -0.00082 2.91541 R29 2.07360 -0.00002 0.00058 -0.00037 0.00021 2.07381 R30 2.66543 -0.00007 -0.00058 0.00129 0.00071 2.66614 R31 2.66541 0.00130 -0.00056 0.00046 -0.00011 2.66530 R32 2.90561 0.00009 0.00032 0.00029 0.00061 2.90622 R33 2.07866 0.00011 -0.00008 0.00068 0.00060 2.07926 R34 2.67697 -0.00029 0.00039 -0.00064 -0.00025 2.67671 R35 2.90944 0.00070 -0.00010 0.00090 0.00080 2.91024 R36 2.06919 0.00014 0.00004 0.00004 0.00008 2.06927 R37 2.67231 -0.00017 0.00011 -0.00014 -0.00003 2.67228 R38 2.06824 -0.00001 -0.00013 0.00009 -0.00004 2.06820 R39 2.69203 0.00030 -0.00096 -0.00001 -0.00097 2.69106 R40 1.83992 -0.00007 0.00000 -0.00044 -0.00044 1.83948 R41 1.84018 -0.00002 -0.00014 0.00009 -0.00005 1.84013 R42 2.52792 0.00001 -0.00021 0.00062 0.00041 2.52833 R43 2.29527 0.00015 0.00028 -0.00022 0.00006 2.29532 R44 2.72251 -0.00009 0.00010 -0.00020 -0.00010 2.72242 R45 2.06534 0.00001 -0.00003 0.00015 0.00012 2.06546 R46 2.06476 0.00002 0.00006 0.00005 0.00010 2.06486 R47 2.05932 0.00001 0.00003 0.00006 0.00009 2.05941 R48 2.93183 0.00001 0.00131 -0.00046 0.00087 2.93270 R49 2.06873 0.00028 -0.00038 0.00076 0.00038 2.06911 R50 2.71765 -0.00115 0.00041 -0.00041 -0.00002 2.71763 R51 2.87379 0.00035 0.00003 0.00027 0.00030 2.87408 R52 2.94334 -0.00122 -0.00058 -0.00133 -0.00193 2.94141 R53 2.06525 0.00015 0.00038 -0.00009 0.00029 2.06554 R54 2.70762 -0.00066 -0.00080 0.00099 0.00017 2.70779 R55 2.64982 0.00000 0.00083 -0.00044 0.00039 2.65022 R56 2.90374 -0.00074 0.00004 0.00035 0.00039 2.90413 R57 2.07519 0.00014 0.00030 0.00004 0.00034 2.07553 R58 2.66738 0.00043 0.00003 0.00011 0.00014 2.66752 R59 2.93733 0.00005 -0.00037 -0.00097 -0.00130 2.93603 R60 2.06454 0.00007 -0.00013 0.00006 -0.00007 2.06447 R61 2.69162 0.00010 -0.00121 0.00000 -0.00122 2.69041 R62 2.06645 0.00013 0.00065 -0.00057 0.00008 2.06653 R63 2.70212 -0.00065 0.00019 -0.00014 0.00005 2.70217 R64 1.84245 0.00038 0.00046 -0.00011 0.00035 1.84279 R65 1.83640 -0.00013 0.00060 -0.00036 0.00024 1.83664 R66 2.51365 0.00041 0.00055 -0.00034 0.00021 2.51386 R67 2.30073 0.00013 -0.00003 -0.00022 -0.00024 2.30049 R68 2.73581 0.00050 0.00053 0.00029 0.00081 2.73663 R69 2.06427 -0.00007 -0.00036 0.00019 -0.00017 2.06410 R70 2.06391 -0.00005 0.00043 -0.00043 0.00000 2.06391 R71 2.05875 0.00007 0.00015 0.00001 0.00016 2.05891 R72 2.92034 0.00060 0.00115 0.00158 0.00271 2.92306 R73 2.07142 -0.00006 0.00005 -0.00007 -0.00002 2.07140 R74 2.70290 -0.00001 -0.00085 0.00059 -0.00028 2.70263 R75 2.92418 -0.00043 -0.00039 0.00030 -0.00009 2.92409 R76 2.91174 0.00199 -0.00039 0.00093 0.00059 2.91233 R77 2.07103 -0.00002 0.00045 -0.00011 0.00034 2.07137 R78 2.75318 0.00059 0.00159 0.00031 0.00185 2.75503 R79 2.59460 0.00010 -0.00232 0.00046 -0.00185 2.59275 R80 2.91636 -0.00112 -0.00010 -0.00065 -0.00070 2.91566 R81 2.07778 -0.00030 0.00031 -0.00022 0.00010 2.07787 R82 2.68869 0.00032 0.00220 -0.00258 -0.00038 2.68831 R83 2.90311 -0.00045 -0.00034 -0.00084 -0.00121 2.90190 R84 2.07127 -0.00029 -0.00049 0.00040 -0.00009 2.07118 R85 2.67119 0.00068 0.00176 0.00037 0.00213 2.67332 R86 2.07071 0.00010 0.00003 0.00021 0.00024 2.07095 R87 1.84188 0.00099 0.00190 -0.00126 0.00063 1.84252 R88 1.83459 -0.00155 -0.00100 -0.00005 -0.00105 1.83354 R89 1.84966 -0.00012 -0.00008 0.00036 0.00028 1.84994 R90 2.52568 0.00077 -0.00019 0.00031 0.00012 2.52580 R91 2.28896 0.00014 0.00039 -0.00028 0.00011 2.28907 R92 1.85917 0.00003 0.00043 -0.00049 -0.00006 1.85911 A1 2.15586 0.00003 0.00063 -0.00050 0.00013 2.15599 A2 2.10292 0.00025 0.00075 -0.00063 0.00012 2.10304 A3 2.02266 -0.00028 -0.00131 0.00114 -0.00017 2.02249 A4 1.92769 0.00003 -0.00151 0.00032 -0.00118 1.92650 A5 1.89781 -0.00015 0.00153 -0.00075 0.00078 1.89860 A6 1.92625 -0.00022 -0.00064 0.00089 0.00026 1.92651 A7 1.87795 -0.00013 0.00078 -0.00043 0.00034 1.87829 A8 1.96686 -0.00013 -0.00121 -0.00030 -0.00151 1.96535 A9 1.86440 0.00062 0.00130 0.00020 0.00149 1.86589 A10 1.88942 0.00011 0.00002 -0.00053 -0.00051 1.88891 A11 1.89468 -0.00005 -0.00041 0.00077 0.00036 1.89504 A12 1.96076 0.00004 0.00070 -0.00033 0.00037 1.96113 A13 1.89879 -0.00004 0.00035 0.00040 0.00075 1.89954 A14 1.95254 -0.00003 0.00006 0.00011 0.00017 1.95271 A15 1.86606 -0.00004 -0.00075 -0.00036 -0.00111 1.86495 A16 1.92513 0.00000 -0.00090 0.00040 -0.00049 1.92464 A17 1.87420 0.00002 0.00080 -0.00057 0.00022 1.87442 A18 1.85933 -0.00004 0.00006 0.00029 0.00035 1.85969 A19 1.91208 0.00001 -0.00003 -0.00021 -0.00024 1.91184 A20 1.96486 0.00000 0.00039 0.00001 0.00039 1.96525 A21 1.92559 0.00000 -0.00030 0.00007 -0.00023 1.92535 A22 2.13172 0.00000 -0.00026 0.00040 0.00014 2.13186 A23 2.05387 0.00001 -0.00058 0.00037 -0.00021 2.05367 A24 2.09712 -0.00001 0.00082 -0.00078 0.00004 2.09715 A25 2.01345 0.00016 0.00071 -0.00032 0.00040 2.01384 A26 2.06058 0.00002 -0.00034 -0.00110 -0.00144 2.05914 A27 1.88317 0.00010 -0.00005 0.00055 0.00050 1.88367 A28 1.88734 0.00000 0.00035 -0.00063 -0.00029 1.88705 A29 2.09513 -0.00100 -0.00293 0.00246 -0.00055 2.09458 A30 2.09814 0.00038 0.00079 0.00001 0.00072 2.09886 A31 2.08943 0.00066 0.00193 -0.00157 0.00028 2.08971 A32 2.15705 -0.00111 -0.00308 0.00320 0.00012 2.15717 A33 1.94389 -0.00034 0.00006 -0.00044 -0.00038 1.94351 A34 1.93176 0.00014 -0.00100 0.00070 -0.00030 1.93146 A35 1.82965 0.00010 0.00111 -0.00085 0.00026 1.82991 A36 1.92524 0.00011 -0.00024 0.00041 0.00017 1.92541 A37 1.90465 0.00009 -0.00019 0.00063 0.00044 1.90509 A38 1.92649 -0.00011 0.00033 -0.00051 -0.00018 1.92630 A39 1.89596 0.00023 -0.00031 -0.00178 -0.00210 1.89387 A40 1.93735 0.00029 0.00035 -0.00028 0.00008 1.93743 A41 1.95548 -0.00093 -0.00121 0.00041 -0.00080 1.95467 A42 1.90816 -0.00024 -0.00048 0.00228 0.00179 1.90996 A43 1.85508 0.00028 0.00079 0.00003 0.00081 1.85589 A44 1.90954 0.00038 0.00087 -0.00058 0.00029 1.90983 A45 1.92724 -0.00005 0.00050 -0.00075 -0.00024 1.92700 A46 1.95767 -0.00011 -0.00072 0.00107 0.00036 1.95803 A47 1.88333 0.00053 -0.00099 0.00095 -0.00004 1.88329 A48 1.82649 -0.00006 -0.00146 0.00160 0.00014 1.82662 A49 1.91440 0.00012 0.00186 -0.00291 -0.00105 1.91335 A50 1.95467 -0.00045 0.00091 -0.00014 0.00078 1.95545 A51 1.92527 0.00004 -0.00135 0.00238 0.00103 1.92630 A52 1.85578 -0.00001 0.00072 -0.00150 -0.00078 1.85499 A53 1.95917 0.00018 0.00139 -0.00119 0.00020 1.95937 A54 1.88864 0.00000 0.00055 -0.00052 0.00003 1.88866 A55 1.90033 -0.00012 -0.00036 -0.00050 -0.00086 1.89946 A56 1.93333 -0.00009 -0.00097 0.00138 0.00041 1.93375 A57 1.91717 -0.00012 -0.00039 0.00198 0.00158 1.91876 A58 1.88324 -0.00003 -0.00088 -0.00055 -0.00142 1.88181 A59 1.96643 -0.00021 0.00060 -0.00042 0.00019 1.96662 A60 1.89982 -0.00004 0.00080 -0.00122 -0.00042 1.89940 A61 1.94383 0.00052 0.00028 -0.00003 0.00025 1.94408 A62 1.85019 -0.00014 -0.00043 0.00008 -0.00035 1.84984 A63 1.90592 -0.00096 -0.00021 0.00006 -0.00015 1.90577 A64 1.88184 0.00115 0.00026 0.00266 0.00292 1.88475 A65 1.92196 -0.00019 0.00029 -0.00175 -0.00147 1.92049 A66 1.91812 -0.00014 -0.00010 -0.00029 -0.00039 1.91773 A67 1.91854 0.00005 -0.00088 -0.00041 -0.00129 1.91725 A68 1.91711 0.00011 0.00066 -0.00022 0.00044 1.91755 A69 1.97218 -0.00011 0.00058 -0.00107 -0.00049 1.97170 A70 2.03267 0.00023 0.00202 -0.00128 0.00074 2.03341 A71 1.90607 0.00015 0.00308 -0.00287 0.00021 1.90628 A72 1.87266 0.00048 -0.00035 0.00097 0.00061 1.87328 A73 1.96284 0.00014 0.00122 -0.00074 0.00048 1.96331 A74 2.14899 -0.00062 -0.00177 0.00147 -0.00030 2.14869 A75 2.16959 0.00048 0.00036 -0.00022 0.00014 2.16973 A76 2.01279 -0.00004 -0.00025 0.00028 0.00002 2.01281 A77 1.92687 -0.00001 -0.00003 0.00013 0.00010 1.92697 A78 1.92586 0.00002 0.00003 -0.00022 -0.00019 1.92567 A79 1.83857 -0.00001 -0.00009 0.00007 -0.00002 1.83855 A80 1.90518 -0.00001 -0.00007 0.00002 -0.00005 1.90512 A81 1.93393 0.00000 0.00014 -0.00002 0.00011 1.93404 A82 1.93297 0.00001 0.00003 0.00002 0.00005 1.93302 A83 1.90092 -0.00013 0.00001 0.00130 0.00132 1.90224 A84 1.91533 -0.00001 0.00142 -0.00149 0.00003 1.91535 A85 1.90857 0.00068 -0.00320 0.00383 0.00056 1.90913 A86 1.90979 0.00010 -0.00089 0.00022 -0.00069 1.90910 A87 1.88712 -0.00028 0.00057 -0.00176 -0.00117 1.88595 A88 1.94150 -0.00037 0.00203 -0.00203 -0.00003 1.94147 A89 1.93640 0.00010 0.00063 0.00070 0.00131 1.93771 A90 1.95659 0.00043 -0.00136 0.00152 0.00023 1.95683 A91 1.90069 -0.00073 0.00044 -0.00230 -0.00188 1.89881 A92 1.81769 -0.00012 0.00104 -0.00111 -0.00009 1.81760 A93 1.93396 0.00009 -0.00181 0.00194 0.00014 1.93410 A94 1.91786 0.00028 0.00103 -0.00060 0.00040 1.91826 A95 1.90439 -0.00024 -0.00197 0.00016 -0.00175 1.90264 A96 1.87621 0.00004 0.00158 -0.00139 0.00016 1.87636 A97 1.96315 -0.00010 0.00006 -0.00132 -0.00125 1.96190 A98 1.89714 -0.00010 0.00020 0.00118 0.00135 1.89849 A99 1.88337 0.00011 -0.00191 0.00219 0.00026 1.88362 A100 1.93859 0.00027 0.00197 -0.00072 0.00126 1.93985 A101 1.91989 0.00012 -0.00395 0.00205 -0.00177 1.91811 A102 1.91024 -0.00015 -0.00101 0.00227 0.00122 1.91147 A103 1.91777 -0.00022 0.00367 -0.00099 0.00264 1.92040 A104 1.90231 0.00004 0.00311 -0.00298 0.00007 1.90238 A105 1.96020 -0.00006 -0.00149 0.00138 -0.00013 1.96007 A106 1.85182 0.00027 -0.00017 -0.00184 -0.00198 1.84984 A107 1.88518 0.00042 0.00067 -0.00199 -0.00138 1.88380 A108 1.92724 -0.00002 0.00392 -0.00185 0.00201 1.92924 A109 1.92644 -0.00022 -0.00214 0.00431 0.00221 1.92865 A110 1.91753 -0.00034 -0.00201 0.00090 -0.00093 1.91660 A111 1.89769 0.00014 -0.00152 0.00042 -0.00115 1.89654 A112 1.90941 0.00002 0.00095 -0.00172 -0.00082 1.90859 A113 1.94931 -0.00001 -0.00109 0.00057 -0.00047 1.94884 A114 2.05304 -0.00106 -0.00106 0.00074 -0.00032 2.05271 A115 1.86663 0.00033 0.00071 0.00063 0.00134 1.86797 A116 1.86982 0.00067 -0.00007 0.00162 0.00155 1.87136 A117 1.98442 0.00013 0.00032 -0.00011 0.00021 1.98463 A118 2.11274 0.00010 -0.00172 0.00090 -0.00081 2.11193 A119 2.18602 -0.00022 0.00138 -0.00078 0.00060 2.18662 A120 2.01943 0.00066 0.00131 -0.00161 -0.00031 2.01913 A121 1.92527 0.00009 0.00064 -0.00058 0.00006 1.92533 A122 1.90586 -0.00015 -0.00289 0.00210 -0.00078 1.90507 A123 1.83385 0.00014 0.00095 -0.00038 0.00057 1.83441 A124 1.92312 0.00005 -0.00041 -0.00025 -0.00066 1.92246 A125 1.93547 0.00003 0.00100 -0.00015 0.00085 1.93632 A126 1.93837 -0.00017 0.00069 -0.00069 0.00000 1.93837 A127 1.88575 0.00001 0.00016 -0.00024 -0.00009 1.88565 A128 1.97774 0.00009 0.00178 -0.00151 0.00039 1.97813 A129 1.97057 0.00056 -0.00207 0.00422 0.00211 1.97268 A130 1.83255 0.00022 0.00157 -0.00240 -0.00086 1.83169 A131 1.86540 -0.00029 0.00054 -0.00360 -0.00303 1.86236 A132 1.92263 -0.00062 -0.00172 0.00275 0.00098 1.92361 A133 1.92732 -0.00011 -0.00540 0.00119 -0.00417 1.92315 A134 1.90529 -0.00068 -0.00301 0.00116 -0.00166 1.90363 A135 1.96734 0.00130 0.00427 0.00209 0.00624 1.97358 A136 1.88979 -0.00025 -0.00436 -0.00131 -0.00570 1.88409 A137 1.88725 -0.00089 0.00377 -0.00328 0.00050 1.88775 A138 1.88488 0.00060 0.00453 -0.00002 0.00446 1.88934 A139 1.94976 0.00045 0.00159 -0.00383 -0.00198 1.94778 A140 1.88697 0.00006 -0.00042 -0.00052 -0.00099 1.88598 A141 1.87575 -0.00074 -0.01223 0.00563 -0.00668 1.86908 A142 1.90098 -0.00036 0.00373 -0.00253 0.00115 1.90213 A143 1.92773 0.00006 0.00739 0.00066 0.00795 1.93567 A144 1.92223 0.00055 -0.00052 0.00069 0.00029 1.92251 A145 1.93821 0.00010 0.00224 -0.00220 0.00024 1.93844 A146 1.86186 0.00011 -0.00163 0.00225 0.00062 1.86248 A147 1.95256 -0.00094 -0.00142 -0.00445 -0.00598 1.94658 A148 1.87486 -0.00011 0.00020 -0.00149 -0.00135 1.87351 A149 1.98243 0.00043 -0.00156 0.00736 0.00574 1.98818 A150 1.84559 0.00045 0.00220 -0.00160 0.00063 1.84622 A151 1.89633 -0.00004 -0.00141 0.00336 0.00196 1.89829 A152 1.94059 -0.00022 -0.00045 0.00002 -0.00046 1.94013 A153 1.90413 0.00009 -0.00040 0.00140 0.00102 1.90515 A154 1.90238 0.00007 0.00208 -0.00570 -0.00354 1.89884 A155 1.90698 0.00003 0.00005 -0.00131 -0.00132 1.90566 A156 1.91312 0.00007 0.00013 0.00219 0.00230 1.91542 A157 1.98175 0.00014 -0.00275 -0.00015 -0.00281 1.97894 A158 1.85737 0.00063 0.00240 0.00173 0.00413 1.86149 A159 1.88479 -0.00045 -0.00152 0.00319 0.00167 1.88646 A160 1.89510 -0.00086 -0.00134 -0.00060 -0.00193 1.89317 A161 1.98017 -0.00058 -0.00060 0.00027 -0.00031 1.97986 A162 2.15942 0.00015 -0.00028 0.00084 0.00057 2.16000 A163 2.14310 0.00043 0.00108 -0.00124 -0.00014 2.14296 A164 1.86041 0.00050 0.00046 0.00012 0.00058 1.86099 D1 0.00260 -0.00004 -0.00074 -0.00222 -0.00296 -0.00036 D2 -3.10589 -0.00005 -0.00007 -0.00186 -0.00193 -3.10782 D3 3.07807 0.00006 0.00054 -0.00192 -0.00138 3.07669 D4 -0.03042 0.00005 0.00121 -0.00156 -0.00034 -0.03076 D5 -0.31444 0.00006 0.00425 -0.00034 0.00391 -0.31054 D6 2.89048 -0.00006 0.00295 -0.00056 0.00238 2.89286 D7 2.65523 -0.00048 0.02010 -0.01108 0.00902 2.66424 D8 -0.51990 0.00059 0.01478 0.01984 0.03462 -0.48528 D9 -0.54763 -0.00038 0.02135 -0.01085 0.01049 -0.53714 D10 2.56043 0.00069 0.01603 0.02006 0.03610 2.59653 D11 0.94323 -0.00004 0.00188 -0.00184 0.00004 0.94327 D12 -1.11523 -0.00002 0.00168 -0.00245 -0.00077 -1.11599 D13 3.10805 0.00003 0.00245 -0.00230 0.00015 3.10820 D14 -1.11369 0.00020 0.00090 -0.00106 -0.00016 -1.11385 D15 3.11103 0.00021 0.00069 -0.00166 -0.00097 3.11007 D16 1.05112 0.00026 0.00147 -0.00152 -0.00005 1.05108 D17 3.12981 -0.00034 -0.00120 -0.00136 -0.00257 3.12725 D18 1.07136 -0.00033 -0.00141 -0.00196 -0.00338 1.06798 D19 -0.98855 -0.00028 -0.00063 -0.00182 -0.00246 -0.99101 D20 0.86972 -0.00020 -0.00430 0.00220 -0.00210 0.86762 D21 -1.21847 -0.00008 -0.00380 0.00248 -0.00132 -1.21979 D22 2.94856 -0.00020 -0.00351 0.00297 -0.00054 2.94802 D23 -2.81318 0.00013 0.00211 0.00333 0.00545 -2.80773 D24 -0.64901 -0.00009 -0.00121 0.00420 0.00299 -0.64602 D25 1.40970 0.00006 -0.00013 0.00363 0.00350 1.41321 D26 0.80258 0.00000 0.00142 -0.00086 0.00056 0.80313 D27 2.88520 0.00003 0.00136 -0.00123 0.00012 2.88532 D28 -1.33490 0.00002 0.00144 -0.00129 0.00015 -1.33476 D29 2.85840 -0.00002 0.00114 -0.00002 0.00112 2.85953 D30 -1.34216 0.00001 0.00107 -0.00039 0.00069 -1.34147 D31 0.72093 0.00000 0.00116 -0.00044 0.00071 0.72164 D32 -1.36716 -0.00011 0.00047 -0.00014 0.00033 -1.36683 D33 0.71547 -0.00008 0.00040 -0.00051 -0.00011 0.71536 D34 2.77855 -0.00009 0.00049 -0.00057 -0.00008 2.77847 D35 -0.90259 -0.00002 -0.00932 0.00174 -0.00758 -0.91017 D36 1.22675 0.00013 -0.00874 0.00089 -0.00784 1.21890 D37 -2.97935 0.00004 -0.00874 0.00121 -0.00753 -2.98689 D38 -0.27165 0.00000 -0.00247 0.00278 0.00030 -0.27134 D39 2.83604 0.00002 -0.00319 0.00243 -0.00076 2.83528 D40 -2.33112 -0.00003 -0.00290 0.00337 0.00047 -2.33065 D41 0.77657 -0.00002 -0.00361 0.00302 -0.00059 0.77597 D42 1.80255 -0.00004 -0.00276 0.00343 0.00067 1.80323 D43 -1.37294 -0.00003 -0.00347 0.00308 -0.00039 -1.37334 D44 2.85406 0.00004 -0.01324 0.00607 -0.00717 2.84689 D45 0.74179 0.00005 -0.01240 0.00537 -0.00703 0.73477 D46 -1.40015 0.00004 -0.01242 0.00559 -0.00683 -1.40698 D47 2.10032 -0.00073 -0.01206 0.00269 -0.00937 2.09095 D48 -2.09934 -0.00077 -0.01215 0.00392 -0.00823 -2.10757 D49 -0.00785 -0.00006 -0.01103 0.00425 -0.00678 -0.01463 D50 -0.38157 0.00095 -0.02638 0.03928 0.01290 -0.36867 D51 2.79339 -0.00011 -0.02106 0.00849 -0.01257 2.78082 D52 -0.57272 0.00011 0.03081 -0.02266 0.00814 -0.56458 D53 1.57584 0.00011 0.02983 -0.02195 0.00788 1.58372 D54 -2.63017 0.00011 0.03035 -0.02269 0.00766 -2.62251 D55 -3.12231 0.00064 0.00101 0.00255 0.00357 -3.11875 D56 1.09996 -0.00010 0.00088 -0.00055 0.00034 1.10030 D57 -1.01205 -0.00017 0.00069 0.00018 0.00087 -1.01119 D58 1.06233 0.00062 0.00159 0.00105 0.00264 1.06497 D59 -0.99858 -0.00013 0.00147 -0.00205 -0.00058 -0.99916 D60 -3.11060 -0.00020 0.00127 -0.00132 -0.00005 -3.11065 D61 -1.07824 0.00058 0.00108 0.00171 0.00278 -1.07546 D62 -3.13915 -0.00016 0.00095 -0.00139 -0.00044 -3.13959 D63 1.03202 -0.00023 0.00076 -0.00067 0.00008 1.03210 D64 1.05940 0.00043 -0.00129 0.00373 0.00244 1.06184 D65 -1.03189 0.00012 -0.00081 0.00465 0.00384 -1.02805 D66 -3.05686 -0.00029 -0.00198 0.00366 0.00168 -3.05518 D67 2.73363 0.00001 -0.01166 0.01812 0.00646 2.74009 D68 -0.46941 0.00008 -0.01463 0.02696 0.01232 -0.45709 D69 -1.48111 -0.00005 -0.01222 0.01620 0.00398 -1.47712 D70 1.59903 0.00001 -0.01519 0.02503 0.00984 1.60888 D71 0.57736 0.00002 -0.01190 0.01860 0.00671 0.58407 D72 -2.62569 0.00008 -0.01487 0.02744 0.01257 -2.61312 D73 2.97161 -0.00010 0.00090 -0.00390 -0.00300 2.96861 D74 0.92770 -0.00011 0.00054 -0.00367 -0.00312 0.92458 D75 -1.18895 -0.00010 0.00044 -0.00367 -0.00324 -1.19219 D76 0.94175 0.00008 0.00284 -0.00608 -0.00324 0.93851 D77 -1.10216 0.00006 0.00248 -0.00585 -0.00336 -1.10553 D78 3.06437 0.00008 0.00238 -0.00585 -0.00348 3.06089 D79 -1.21938 0.00035 0.00285 -0.00729 -0.00444 -1.22382 D80 3.01990 0.00033 0.00250 -0.00706 -0.00456 3.01534 D81 0.90324 0.00035 0.00239 -0.00707 -0.00467 0.89857 D82 -1.03005 -0.00016 -0.00094 0.00081 -0.00013 -1.03018 D83 -3.11978 -0.00001 -0.00026 0.00014 -0.00012 -3.11990 D84 1.09067 0.00012 -0.00208 0.00272 0.00065 1.09132 D85 -2.76683 -0.00047 -0.00628 0.00690 0.00063 -2.76620 D86 -0.66655 -0.00013 -0.00517 0.00488 -0.00029 -0.66684 D87 1.35341 -0.00040 -0.00527 0.00496 -0.00031 1.35310 D88 -0.89394 0.00018 -0.00306 0.00728 0.00422 -0.88972 D89 1.17476 0.00005 -0.00284 0.00661 0.00377 1.17853 D90 -3.07201 -0.00026 -0.00358 0.00612 0.00255 -3.06946 D91 1.12950 0.00019 -0.00263 0.00648 0.00386 1.13336 D92 -3.08498 0.00006 -0.00240 0.00581 0.00341 -3.08158 D93 -1.04857 -0.00025 -0.00314 0.00533 0.00219 -1.04638 D94 -3.05108 0.00001 -0.00368 0.00755 0.00387 -3.04721 D95 -0.98238 -0.00011 -0.00346 0.00688 0.00342 -0.97896 D96 1.05404 -0.00043 -0.00420 0.00639 0.00220 1.05623 D97 0.54119 0.00017 -0.00738 -0.00438 -0.01176 0.52943 D98 2.67801 0.00025 -0.00842 -0.00251 -0.01093 2.66708 D99 -1.53034 0.00013 -0.00855 -0.00263 -0.01118 -1.54152 D100 -1.14744 0.00030 0.00128 -0.00537 -0.00409 -1.15153 D101 0.92831 -0.00026 0.00112 -0.00388 -0.00276 0.92555 D102 3.04119 -0.00023 0.00040 -0.00472 -0.00432 3.03686 D103 3.07730 0.00042 0.00210 -0.00513 -0.00303 3.07427 D104 -1.13013 -0.00014 0.00195 -0.00365 -0.00170 -1.13184 D105 0.98274 -0.00011 0.00122 -0.00448 -0.00327 0.97948 D106 1.04360 0.00032 0.00198 -0.00447 -0.00249 1.04111 D107 3.11935 -0.00024 0.00182 -0.00298 -0.00116 3.11819 D108 -1.05095 -0.00021 0.00109 -0.00382 -0.00273 -1.05368 D109 1.37367 0.00000 -0.00915 0.00093 -0.00823 1.36544 D110 -0.78975 -0.00009 -0.00931 -0.00135 -0.01065 -0.80040 D111 -2.85353 -0.00024 -0.01016 0.00009 -0.01007 -2.86360 D112 2.31250 0.00054 0.00587 0.00034 0.00615 2.31864 D113 -1.87353 0.00038 0.00617 -0.00090 0.00534 -1.86819 D114 0.23993 0.00024 0.00853 -0.00144 0.00710 0.24704 D115 3.10222 -0.00003 -0.00262 0.00535 0.00273 3.10495 D116 0.02293 -0.00005 0.00048 -0.00368 -0.00319 0.01974 D117 -1.06781 0.00000 0.00227 -0.00075 0.00152 -1.06629 D118 1.03973 -0.00001 0.00218 -0.00078 0.00139 1.04113 D119 3.12672 0.00001 0.00218 -0.00083 0.00134 3.12806 D120 -2.59609 -0.00005 0.02429 -0.02338 0.00093 -2.59516 D121 1.58386 -0.00008 0.02030 -0.02044 -0.00012 1.58374 D122 -0.50531 0.00001 0.02125 -0.01913 0.00213 -0.50318 D123 1.59683 -0.00009 0.02451 -0.02355 0.00095 1.59777 D124 -0.50641 -0.00012 0.02052 -0.02061 -0.00010 -0.50651 D125 -2.59558 -0.00002 0.02147 -0.01930 0.00214 -2.59344 D126 -0.53727 -0.00007 0.02315 -0.02255 0.00061 -0.53667 D127 -2.64051 -0.00010 0.01916 -0.01961 -0.00044 -2.64095 D128 1.55351 0.00000 0.02011 -0.01830 0.00180 1.55531 D129 1.25312 -0.00008 -0.00320 0.00227 -0.00085 1.25227 D130 -0.83173 0.00003 -0.00353 0.00145 -0.00206 -0.83379 D131 -2.91568 0.00053 -0.00494 0.00475 -0.00015 -2.91583 D132 2.09914 -0.00014 -0.03699 0.01676 -0.02021 2.07893 D133 -1.04404 0.00029 -0.03243 0.01747 -0.01493 -1.05896 D134 -2.11662 -0.00007 -0.03844 0.01945 -0.01899 -2.13560 D135 1.02339 0.00036 -0.03388 0.02017 -0.01370 1.00969 D136 -0.01920 -0.00034 -0.03794 0.01738 -0.02060 -0.03980 D137 3.12081 0.00009 -0.03338 0.01810 -0.01532 3.10550 D138 1.61697 -0.00003 0.00961 -0.01545 -0.00585 1.61112 D139 -0.43746 0.00019 0.00955 -0.01616 -0.00660 -0.44407 D140 -2.57688 -0.00011 0.00593 -0.01344 -0.00750 -2.58438 D141 -0.40712 -0.00021 0.00875 -0.01546 -0.00672 -0.41384 D142 -2.46156 0.00001 0.00869 -0.01616 -0.00748 -2.46903 D143 1.68222 -0.00029 0.00507 -0.01345 -0.00837 1.67384 D144 -2.53312 -0.00035 0.00804 -0.01411 -0.00609 -2.53921 D145 1.69563 -0.00013 0.00798 -0.01481 -0.00684 1.68879 D146 -0.44379 -0.00043 0.00436 -0.01210 -0.00773 -0.45152 D147 -0.73858 0.00005 -0.01186 0.01647 0.00459 -0.73400 D148 -2.83333 -0.00022 -0.01255 0.01551 0.00294 -2.83039 D149 1.37756 -0.00039 -0.01150 0.01414 0.00264 1.38020 D150 -2.38437 -0.00016 0.00718 -0.02327 -0.01606 -2.40043 D151 -0.24981 -0.00047 0.00709 -0.02268 -0.01558 -0.26539 D152 1.74946 -0.00040 0.00792 -0.02326 -0.01538 1.73408 D153 1.07424 0.00002 0.00898 -0.00257 0.00646 1.08070 D154 -3.11933 0.00005 0.00975 -0.00357 0.00621 -3.11311 D155 -1.09243 0.00017 0.01106 -0.00504 0.00604 -1.08640 D156 3.11544 -0.00012 0.00989 -0.00349 0.00643 3.12187 D157 -1.07813 -0.00008 0.01066 -0.00448 0.00619 -1.07194 D158 0.94876 0.00003 0.01197 -0.00595 0.00601 0.95478 D159 -1.06375 0.00022 0.01126 -0.00240 0.00888 -1.05487 D160 1.02587 0.00025 0.01203 -0.00340 0.00863 1.03450 D161 3.05276 0.00037 0.01334 -0.00487 0.00846 3.06122 D162 1.14084 -0.00012 -0.00740 -0.00345 -0.01088 1.12996 D163 -3.04084 -0.00040 -0.01108 -0.00261 -0.01366 -3.05450 D164 -0.96302 -0.00029 -0.01088 -0.00024 -0.01111 -0.97414 D165 -2.67215 -0.00029 -0.02456 0.02304 -0.00153 -2.67368 D166 -0.59453 0.00001 -0.02257 0.01999 -0.00258 -0.59711 D167 1.48747 -0.00001 -0.02506 0.01999 -0.00504 1.48243 D168 1.51660 -0.00020 -0.02283 0.02086 -0.00199 1.51461 D169 -2.68897 0.00009 -0.02084 0.01781 -0.00304 -2.69201 D170 -0.60696 0.00007 -0.02333 0.01781 -0.00551 -0.61247 D171 -0.53028 -0.00053 -0.02372 0.02421 0.00049 -0.52979 D172 1.54733 -0.00023 -0.02172 0.02116 -0.00056 1.54678 D173 -2.65384 -0.00025 -0.02421 0.02116 -0.00302 -2.65687 D174 1.46951 0.00005 -0.04939 0.00381 -0.04552 1.42399 D175 -0.67356 0.00010 -0.04592 0.00093 -0.04505 -0.71860 D176 -2.75030 -0.00008 -0.04876 0.00495 -0.04381 -2.79411 D177 2.69229 -0.00019 0.00721 -0.02712 -0.01995 2.67233 D178 -1.49727 -0.00027 0.00859 -0.03198 -0.02335 -1.52062 D179 0.61476 -0.00026 0.00821 -0.02831 -0.02010 0.59466 D180 -3.02524 0.00019 -0.00084 0.00082 -0.00003 -3.02527 D181 0.11802 -0.00026 -0.00565 0.00007 -0.00557 0.11244 D182 -1.00704 0.00018 0.03680 -0.02643 0.01037 -0.99667 D183 1.10883 0.00021 0.03484 -0.02576 0.00909 1.11792 D184 -3.09395 0.00001 0.03472 -0.02572 0.00901 -3.08494 D185 -2.56734 -0.00014 -0.00828 -0.00471 -0.01297 -2.58031 D186 1.59862 0.00012 -0.00812 -0.00334 -0.01146 1.58716 D187 -0.49160 -0.00003 -0.00956 -0.00181 -0.01135 -0.50295 D188 1.69304 -0.00047 -0.01134 -0.00074 -0.01207 1.68097 D189 -0.42419 -0.00021 -0.01118 0.00062 -0.01057 -0.43476 D190 -2.51441 -0.00036 -0.01261 0.00216 -0.01046 -2.52487 D191 -0.50819 -0.00016 -0.00873 -0.00681 -0.01553 -0.52372 D192 -2.62542 0.00009 -0.00857 -0.00545 -0.01403 -2.63944 D193 1.56755 -0.00006 -0.01001 -0.00391 -0.01392 1.55363 D194 -0.68156 0.00005 0.01262 -0.00558 0.00706 -0.67450 D195 -2.73562 -0.00015 0.01049 -0.00299 0.00750 -2.72812 D196 1.54492 0.00037 0.00983 0.00119 0.01102 1.55594 D197 2.45853 -0.00003 -0.00311 0.00098 -0.00210 2.45643 D198 -0.71603 0.00013 0.00568 -0.00336 0.00235 -0.71368 D199 -1.75363 0.00011 -0.00376 0.00079 -0.00297 -1.75660 D200 1.35500 0.00027 0.00503 -0.00355 0.00149 1.35648 D201 0.22809 -0.00009 -0.00247 -0.00260 -0.00511 0.22298 D202 -2.94647 0.00007 0.00632 -0.00693 -0.00065 -2.94712 D203 1.58465 -0.00051 -0.03936 0.01690 -0.02242 1.56224 D204 -0.50680 -0.00037 -0.04467 0.02268 -0.02200 -0.52880 D205 -2.58133 -0.00065 -0.03729 0.01907 -0.01818 -2.59950 D206 -0.49106 0.00029 -0.02904 0.01707 -0.01194 -0.50300 D207 -2.58252 0.00043 -0.03436 0.02286 -0.01152 -2.59404 D208 1.62614 0.00015 -0.02698 0.01925 -0.00770 1.61844 D209 -2.58560 -0.00084 -0.03546 0.01496 -0.02047 -2.60607 D210 1.60613 -0.00070 -0.04077 0.02075 -0.02006 1.58608 D211 -0.46839 -0.00098 -0.03339 0.01714 -0.01624 -0.48463 D212 1.18472 -0.00060 0.00764 -0.00231 0.00547 1.19019 D213 -0.91421 0.00009 0.01840 -0.00364 0.01482 -0.89939 D214 -2.95387 0.00095 0.01386 0.00094 0.01489 -2.93898 D215 0.61064 -0.00076 -0.05584 0.01362 -0.04216 0.56847 D216 2.74626 -0.00068 -0.05721 0.01418 -0.04301 2.70325 D217 -1.49562 -0.00113 -0.05789 0.01088 -0.04709 -1.54271 D218 -0.56427 -0.00012 0.02930 -0.02389 0.00541 -0.55886 D219 1.47351 -0.00013 0.02977 -0.02552 0.00428 1.47780 D220 -2.79935 -0.00002 0.03072 -0.02843 0.00230 -2.79705 D221 1.51893 -0.00001 0.03222 -0.02854 0.00370 1.52263 D222 -2.72648 -0.00002 0.03269 -0.03017 0.00258 -2.72390 D223 -0.71616 0.00009 0.03364 -0.03308 0.00059 -0.71556 D224 -2.65108 0.00048 0.03875 -0.02891 0.00981 -2.64126 D225 -0.61330 0.00047 0.03922 -0.03054 0.00869 -0.60461 D226 1.39702 0.00058 0.04017 -0.03345 0.00670 1.40373 D227 2.94754 0.00075 0.09622 0.17900 0.27507 -3.06057 D228 -1.20468 0.00087 0.09475 0.17828 0.27316 -0.93152 D229 0.89582 0.00081 0.10392 0.17599 0.27994 1.17575 D230 -1.04555 0.00030 -0.00924 0.01502 0.00582 -1.03973 D231 1.04448 0.00016 -0.00993 0.01553 0.00570 1.05017 D232 3.13089 0.00028 -0.00854 0.01179 0.00332 3.13420 D233 -3.07535 0.00018 -0.00861 0.01437 0.00574 -3.06961 D234 -0.98532 0.00004 -0.00931 0.01488 0.00561 -0.97971 D235 1.10109 0.00016 -0.00791 0.01115 0.00323 1.10432 D236 1.17328 -0.00055 -0.01056 0.01311 0.00256 1.17584 D237 -3.01988 -0.00069 -0.01125 0.01362 0.00243 -3.01745 D238 -0.93347 -0.00056 -0.00985 0.00989 0.00005 -0.93342 D239 1.12606 -0.00026 0.00286 -0.00018 0.00273 1.12880 D240 -1.08526 0.00004 0.00228 0.00050 0.00272 -1.08253 D241 -3.13687 -0.00034 0.00149 -0.00068 0.00082 -3.13606 D242 -0.02496 0.00043 0.00534 0.00280 0.00813 -0.01683 D243 -3.13393 0.00028 -0.00334 0.00704 0.00371 -3.13023 Item Value Threshold Converged? Maximum Force 0.001989 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.279143 0.001800 NO RMS Displacement 0.037773 0.001200 NO Predicted change in Energy=-5.660009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 15:49:46 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 -7.415552 0.825230 0.677384 2 6 0 -5.556270 -0.111769 -0.513666 3 6 0 -6.414571 -0.050867 -1.777416 4 6 0 -7.846985 -0.475251 -1.407400 5 6 0 -8.286892 0.217978 -0.145864 6 1 0 -6.013392 -0.760198 -2.505191 7 1 0 -8.503130 -0.177878 -2.238549 8 1 0 -9.340202 0.267976 0.109746 9 1 0 -5.630322 -1.101177 -0.049566 10 8 0 -6.064729 0.869970 0.450315 11 8 0 -4.253648 0.243959 -0.799686 12 8 0 -6.383784 1.223659 -2.387499 13 1 0 -6.602525 1.884573 -1.710329 14 8 0 -7.828502 -1.902619 -1.273991 15 1 0 -8.624828 -2.170656 -0.789222 16 6 0 -7.905542 1.581015 1.889214 17 8 0 -7.112732 1.708715 2.968476 18 8 0 -9.008427 2.081223 1.891587 19 6 0 -6.003857 0.831669 3.252244 20 1 0 -6.198429 -0.184475 2.896444 21 1 0 -5.084212 1.218284 2.810223 22 1 0 -5.926932 0.821312 4.341537 23 6 0 -2.214036 -1.047088 -0.582910 24 6 0 -0.874309 0.786835 -1.249827 25 6 0 -1.776933 1.807480 -0.526168 26 6 0 -2.527362 1.130889 0.633241 27 6 0 -3.225820 -0.146872 0.132055 28 1 0 -1.447439 -1.358016 0.144381 29 1 0 -2.518520 2.142929 -1.266560 30 1 0 -1.789829 0.855175 1.394210 31 1 0 -3.669473 -0.683779 0.976278 32 1 0 -0.476282 1.217915 -2.177219 33 8 0 -1.589386 -0.356129 -1.665550 34 8 0 0.190262 0.459366 -0.384539 35 8 0 -1.042842 2.906317 -0.016249 36 1 0 -0.269976 3.067349 -0.585699 37 8 0 -3.440550 2.000675 1.272978 38 1 0 -4.232409 2.055753 0.708950 39 6 0 -2.856432 -2.327445 -1.102206 40 8 0 -2.167665 -2.872798 -2.111291 41 8 0 -3.849189 -2.820427 -0.605478 42 6 0 -2.696008 -4.113357 -2.618552 43 1 0 -2.701779 -4.874298 -1.833967 44 1 0 -3.714853 -3.969931 -2.986426 45 1 0 -2.028813 -4.400070 -3.431136 46 6 0 2.588242 0.675361 -0.404824 47 6 0 3.738818 -1.252821 0.370315 48 6 0 2.961730 -2.017749 -0.740447 49 6 0 1.484908 -1.594505 -0.700324 50 6 0 1.362569 -0.073468 -0.992561 51 1 0 3.372550 0.728244 -1.167009 52 1 0 3.028530 -3.089935 -0.511830 53 1 0 0.925762 -2.148333 -1.458033 54 1 0 1.339935 0.087124 -2.074030 55 1 0 3.771227 -1.832577 1.296364 56 8 0 3.085618 -0.033280 0.743476 57 8 0 5.034297 -0.978696 -0.091647 58 8 0 3.458078 -1.740711 -2.032533 59 1 0 4.369083 -2.086699 -2.068717 60 8 0 0.908939 -1.952220 0.551565 61 1 0 1.154528 -1.261114 1.189268 62 6 0 2.185647 2.096742 -0.043262 63 8 0 2.325539 2.380046 1.248947 64 8 0 1.774891 2.867173 -0.891610 65 6 0 1.815119 3.668906 1.667849 66 1 0 2.288578 4.468871 1.094297 67 1 0 0.733034 3.690613 1.521331 68 1 0 2.068714 3.744823 2.724730 69 6 0 7.399241 -1.484824 0.013982 70 6 0 7.454414 0.872314 -0.502586 71 6 0 6.697011 1.300190 0.769568 72 6 0 6.361425 0.089408 1.665072 73 6 0 6.117916 -1.170393 0.821431 74 1 0 8.021255 -2.159512 0.613493 75 1 0 5.760766 1.787422 0.461205 76 1 0 7.245330 -0.098503 2.285280 77 1 0 5.889208 -2.017324 1.478239 78 1 0 6.744953 0.641939 -1.305753 79 8 0 8.218886 -0.336035 -0.218072 80 8 0 8.321817 1.831738 -0.960376 81 1 0 8.656175 2.303642 -0.175408 82 8 0 7.527704 2.226710 1.458975 83 1 0 7.097361 2.449590 2.299537 84 8 0 5.313768 0.386137 2.568192 85 1 0 4.499055 0.556588 2.052904 86 6 0 7.110384 -2.213820 -1.319980 87 8 0 7.881545 -1.799572 -2.330027 88 8 0 6.289726 -3.096573 -1.440667 89 1 0 8.460705 -1.090671 -1.969616 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1308384 0.0231254 0.0210857 Leave Link 202 at Sat Mar 29 15:49:46 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7763.9022723637 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 Sat Mar 29 15:49:47 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= 1.00D-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= 711 711 711 711 711 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 15:49:49 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 Sat Mar 29 15:49:49 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= -0.003651 -0.001799 0.000480 Rot= 1.000000 0.000796 -0.000062 -0.000106 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= -2856.87397238486 Leave Link 401 at Sat Mar 29 15:49:55 2014, MaxMem= 1048576000 cpu: 43.8 (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= 660000000 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= -2856.96111085459 DIIS: error= 3.71D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96111085459 IErMin= 1 ErrMin= 3.71D-03 ErrMax= 3.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-03 BMatP= 8.07D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.71D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.392 Goal= None Shift= 0.000 GapD= 1.392 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.97D-04 MaxDP=3.12D-02 OVMax= 2.20D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.97D-04 CP: 1.00D+00 E= -2856.97472067584 Delta-E= -0.013609821246 Rises=F Damp=F DIIS: error= 3.56D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97472067584 IErMin= 2 ErrMin= 3.56D-04 ErrMax= 3.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-04 BMatP= 8.07D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.56D-03 Coeff-Com: -0.374D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.373D-01 0.104D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.04D-05 MaxDP=5.20D-03 DE=-1.36D-02 OVMax= 5.19D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.66D-05 CP: 1.00D+00 1.09D+00 E= -2856.97476413882 Delta-E= -0.000043462980 Rises=F Damp=F DIIS: error= 5.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97476413882 IErMin= 2 ErrMin= 3.56D-04 ErrMax= 5.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-04 BMatP= 1.84D-04 IDIUse=3 WtCom= 3.07D-01 WtEn= 6.93D-01 Coeff-Com: -0.435D-01 0.597D+00 0.446D+00 Coeff-En: 0.000D+00 0.431D+00 0.569D+00 Coeff: -0.133D-01 0.482D+00 0.531D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.36D-05 MaxDP=3.65D-03 DE=-4.35D-05 OVMax= 2.38D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 1.10D+00 4.63D-01 E= -2856.97493731391 Delta-E= -0.000173175093 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97493731391 IErMin= 4 ErrMin= 1.95D-04 ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-05 BMatP= 1.84D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: -0.172D-01 0.173D+00 0.320D+00 0.523D+00 Coeff-En: 0.000D+00 0.000D+00 0.146D+00 0.854D+00 Coeff: -0.172D-01 0.173D+00 0.320D+00 0.524D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.56D-06 MaxDP=1.04D-03 DE=-1.73D-04 OVMax= 8.27D-04 Cycle 5 Pass 0 IDiag 1: RMSU= 3.56D-06 CP: 1.00D+00 1.10D+00 6.00D-01 6.61D-01 E= -2856.97496989616 Delta-E= -0.000032582255 Rises=F Damp=F DIIS: error= 5.08D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97496989616 IErMin= 5 ErrMin= 5.08D-05 ErrMax= 5.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-06 BMatP= 4.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-02 0.487D-01 0.154D+00 0.324D+00 0.480D+00 Coeff: -0.633D-02 0.487D-01 0.154D+00 0.324D+00 0.480D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=3.16D-04 DE=-3.26D-05 OVMax= 3.72D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97486648610 Delta-E= 0.000103410062 Rises=F Damp=F DIIS: error= 6.94D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97486648610 IErMin= 1 ErrMin= 6.94D-05 ErrMax= 6.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-06 BMatP= 7.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=3.16D-04 DE= 1.03D-04 OVMax= 3.67D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.33D-05 CP: 1.00D+00 E= -2856.97487212368 Delta-E= -0.000005637581 Rises=F Damp=F DIIS: error= 4.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97487212368 IErMin= 2 ErrMin= 4.02D-05 ErrMax= 4.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 7.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D+00 0.781D+00 Coeff: 0.219D+00 0.781D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.04D-06 MaxDP=5.00D-04 DE=-5.64D-06 OVMax= 5.75D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.04D-06 CP: 1.00D+00 1.00D+00 E= -2856.97487039569 Delta-E= 0.000001727989 Rises=F Damp=F DIIS: error= 6.46D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97487212368 IErMin= 2 ErrMin= 4.02D-05 ErrMax= 6.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-06 BMatP= 1.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.522D-02 0.612D+00 0.394D+00 Coeff: -0.522D-02 0.612D+00 0.394D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=3.10D-04 DE= 1.73D-06 OVMax= 3.53D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.60D-07 CP: 1.00D+00 1.01D+00 4.01D-01 E= -2856.97487334134 Delta-E= -0.000002945650 Rises=F Damp=F DIIS: error= 4.68D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97487334134 IErMin= 4 ErrMin= 4.68D-06 ErrMax= 4.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 1.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-02 0.329D+00 0.217D+00 0.459D+00 Coeff: -0.510D-02 0.329D+00 0.217D+00 0.459D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=2.35D-05 DE=-2.95D-06 OVMax= 1.65D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.00D+00 1.01D+00 4.06D-01 6.28D-01 E= -2856.97487335602 Delta-E= -0.000000014681 Rises=F Damp=F DIIS: error= 8.66D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97487335602 IErMin= 5 ErrMin= 8.66D-07 ErrMax= 8.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 1.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-02 0.116D+00 0.766D-01 0.237D+00 0.573D+00 Coeff: -0.213D-02 0.116D+00 0.766D-01 0.237D+00 0.573D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.43D-08 MaxDP=4.48D-06 DE=-1.47D-08 OVMax= 6.15D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.74D-08 CP: 1.00D+00 1.01D+00 4.05D-01 6.37D-01 8.03D-01 E= -2856.97487335678 Delta-E= -0.000000000755 Rises=F Damp=F DIIS: error= 3.11D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97487335678 IErMin= 6 ErrMin= 3.11D-07 ErrMax= 3.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-03 0.308D-01 0.202D-01 0.833D-01 0.300D+00 0.566D+00 Coeff: -0.649D-03 0.308D-01 0.202D-01 0.833D-01 0.300D+00 0.566D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=2.20D-06 DE=-7.55D-10 OVMax= 3.62D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.00D+00 1.01D+00 4.05D-01 6.45D-01 8.35D-01 CP: 7.73D-01 E= -2856.97487335671 Delta-E= 0.000000000067 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.97487335678 IErMin= 7 ErrMin= 2.14D-07 ErrMax= 2.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-11 BMatP= 1.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-04-0.272D-02-0.196D-02 0.967D-02 0.946D-01 0.415D+00 Coeff-Com: 0.486D+00 Coeff: -0.201D-04-0.272D-02-0.196D-02 0.967D-02 0.946D-01 0.415D+00 Coeff: 0.486D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.67D-09 MaxDP=1.03D-06 DE= 6.73D-11 OVMax= 1.63D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.32D-09 CP: 1.00D+00 1.01D+00 4.05D-01 6.50D-01 8.42D-01 CP: 8.30D-01 5.47D-01 E= -2856.97487335677 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 2.51D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -2856.97487335678 IErMin= 8 ErrMin= 2.51D-08 ErrMax= 2.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-12 BMatP= 4.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-04-0.345D-02-0.235D-02-0.354D-03 0.300D-01 0.177D+00 Coeff-Com: 0.245D+00 0.555D+00 Coeff: 0.311D-04-0.345D-02-0.235D-02-0.354D-03 0.300D-01 0.177D+00 Coeff: 0.245D+00 0.555D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.60D-09 MaxDP=1.17D-07 DE=-6.18D-11 OVMax= 2.01D-07 SCF Done: E(RB3LYP) = -2856.97487336 A.U. after 13 cycles NFock= 13 Conv=0.16D-08 -V/T= 2.0086 KE= 2.832505501639D+03 PE=-2.222006345841D+04 EE= 8.766680811046D+03 Leave Link 502 at Sat Mar 29 15:53:12 2014, MaxMem= 1048576000 cpu: 1572.8 (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 Sat Mar 29 15:53:13 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 Sat Mar 29 15:53:13 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 15:54:07 2014, MaxMem= 1048576000 cpu: 435.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.08264488D+00-1.13381721D+00 1.03342099D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052092 0.000467473 -0.000043405 2 6 0.000231371 0.000197186 -0.000107764 3 6 -0.000071532 -0.000052102 0.000100286 4 6 -0.000040486 -0.000109462 -0.000108569 5 6 -0.000037331 0.000007541 0.000031930 6 1 0.000027153 0.000002323 0.000089167 7 1 -0.000025874 0.000008715 0.000053789 8 1 0.000021373 0.000050241 -0.000015256 9 1 -0.000010871 0.000022335 0.000033141 10 8 0.000033113 -0.000165869 -0.000001430 11 8 0.000213435 -0.000280519 -0.000042474 12 8 -0.000164605 0.000050453 -0.000139260 13 1 0.000110925 -0.000033408 0.000000595 14 8 0.000071999 0.000051536 0.000023943 15 1 -0.000060331 -0.000036760 -0.000043159 16 6 -0.000485561 -0.001137232 0.000728725 17 8 -0.000069461 -0.000158861 -0.000035328 18 8 0.000183852 0.000591660 -0.000408275 19 6 0.000112981 0.000492122 -0.000170347 20 1 -0.000066664 -0.000014719 0.000023870 21 1 0.000050574 -0.000350345 0.000224033 22 1 -0.000017090 0.000023803 -0.000066713 23 6 0.000117889 0.000104238 0.000036334 24 6 -0.000242257 0.000079218 -0.000492113 25 6 -0.000282259 -0.000204547 0.000199362 26 6 -0.000304626 -0.000006285 -0.000031147 27 6 -0.000172743 0.000267458 0.000136398 28 1 0.000194197 0.000054879 -0.000382253 29 1 -0.000014087 0.000002130 0.000054603 30 1 0.000106694 0.000032596 0.000049131 31 1 0.000006456 -0.000084749 -0.000049600 32 1 -0.000342257 -0.000033918 -0.000127068 33 8 0.000220675 -0.000011046 0.000457974 34 8 0.000320349 0.000088240 0.000065046 35 8 -0.000227705 -0.000232199 -0.000209588 36 1 -0.000043483 0.000419727 -0.000317521 37 8 0.000391333 0.000138492 -0.000185490 38 1 0.000031623 0.000059926 -0.000054407 39 6 -0.000453293 0.000171776 -0.000828607 40 8 0.000118731 0.000084981 0.000245554 41 8 0.000146346 -0.000074115 0.000366189 42 6 -0.000009206 0.000042994 0.000017809 43 1 0.000008535 0.000024062 -0.000036231 44 1 0.000010076 -0.000025358 0.000013425 45 1 -0.000013448 -0.000003660 0.000026737 46 6 -0.000252985 -0.001082089 0.000800872 47 6 -0.000912546 0.001273996 0.000139353 48 6 0.000290608 -0.000370928 0.000754477 49 6 -0.000240459 -0.000509952 -0.000542639 50 6 0.001010800 0.000217302 0.000683164 51 1 -0.000016997 0.000040288 -0.000077946 52 1 -0.000196527 0.000025146 -0.000007923 53 1 0.000107032 -0.000157327 -0.000009312 54 1 -0.000230589 0.000332768 -0.000121924 55 1 0.000158944 -0.000237546 -0.000000854 56 8 -0.000192530 -0.000167129 -0.000604594 57 8 0.001037446 -0.000766984 -0.000406162 58 8 0.000093688 0.000169702 -0.000611205 59 1 -0.000406300 0.000087966 0.000326451 60 8 0.001148519 0.000126656 0.000538810 61 1 -0.000443731 0.000147148 -0.000050430 62 6 0.001518110 -0.000117383 0.000116868 63 8 -0.000553291 -0.000054523 -0.000244863 64 8 -0.000825614 0.000137145 -0.000049984 65 6 0.000197532 0.000514240 0.000135430 66 1 0.000043470 -0.000058886 0.000055890 67 1 0.000044155 -0.000173795 0.000289195 68 1 -0.000027512 0.000018960 -0.000030540 69 6 0.000239626 -0.000076382 0.000035495 70 6 0.000889281 0.000175251 -0.000262597 71 6 -0.001574029 -0.000343051 0.000866937 72 6 0.000487706 0.000588512 0.000088256 73 6 -0.000287504 0.000165269 -0.000030205 74 1 -0.000049604 -0.000089101 0.000063516 75 1 -0.000075635 0.000164068 0.000098692 76 1 0.000100069 -0.000108966 -0.000126352 77 1 -0.000181490 0.000126115 -0.000013863 78 1 -0.000053270 -0.000105706 0.000109032 79 8 -0.000336500 -0.000464596 -0.000579275 80 8 -0.000095470 -0.000208216 -0.000809809 81 1 0.000315000 0.000412060 0.000553945 82 8 0.000526023 -0.000275341 -0.000349029 83 1 -0.000630766 -0.000423029 -0.000151418 84 8 -0.000266862 -0.000071311 -0.000063389 85 1 0.000096937 -0.000156943 -0.000139350 86 6 -0.000647321 -0.000463881 0.000373930 87 8 0.000601617 0.000682133 -0.000045728 88 8 -0.000148290 0.000525530 0.000414754 89 1 0.000216841 0.000031854 -0.000197707 ------------------------------------------------------------------- Cartesian Forces: Max 0.001574029 RMS 0.000355555 Leave Link 716 at Sat Mar 29 15:54:07 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 0.001475572 RMS 0.000289043 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 = .28904D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 DE= -4.82D-04 DEPred=-5.66D-04 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 5.08D-01 DXNew= 6.8701D-01 1.5230D+00 Trust test= 8.51D-01 RLast= 5.08D-01 DXMaxT set to 6.87D-01 ITU= 1 -1 -1 1 1 1 1 1 1 0 0 0 0 -1 1 0 -1 0 0 1 ITU= 0 -1 1 0 1 0 Eigenvalues --- 0.00150 0.00332 0.00459 0.00522 0.00524 Eigenvalues --- 0.00541 0.00556 0.00579 0.00614 0.00640 Eigenvalues --- 0.00727 0.00919 0.01016 0.01085 0.01168 Eigenvalues --- 0.01233 0.01279 0.01349 0.01357 0.01373 Eigenvalues --- 0.01397 0.01412 0.01446 0.01510 0.01520 Eigenvalues --- 0.01540 0.01566 0.01575 0.01592 0.01715 Eigenvalues --- 0.01808 0.01875 0.02011 0.02120 0.02208 Eigenvalues --- 0.02245 0.02299 0.02378 0.02526 0.02942 Eigenvalues --- 0.02962 0.03088 0.03208 0.03352 0.03596 Eigenvalues --- 0.03880 0.04007 0.04210 0.04310 0.04407 Eigenvalues --- 0.04437 0.04481 0.04535 0.04716 0.04737 Eigenvalues --- 0.04796 0.04844 0.04893 0.04923 0.04957 Eigenvalues --- 0.05058 0.05073 0.05137 0.05316 0.05337 Eigenvalues --- 0.05375 0.05522 0.05568 0.05725 0.05732 Eigenvalues --- 0.05859 0.05922 0.06103 0.06247 0.06403 Eigenvalues --- 0.06424 0.06546 0.06698 0.06711 0.06784 Eigenvalues --- 0.06932 0.06960 0.07056 0.07195 0.07252 Eigenvalues --- 0.07311 0.07377 0.07492 0.07589 0.07796 Eigenvalues --- 0.08079 0.08377 0.08663 0.08842 0.09419 Eigenvalues --- 0.09563 0.09692 0.09760 0.10152 0.10235 Eigenvalues --- 0.10340 0.10649 0.10690 0.10800 0.10839 Eigenvalues --- 0.11519 0.11781 0.12079 0.12176 0.12847 Eigenvalues --- 0.13220 0.14751 0.15130 0.15611 0.15780 Eigenvalues --- 0.15847 0.15947 0.15977 0.15988 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16003 0.16006 Eigenvalues --- 0.16013 0.16043 0.16056 0.16092 0.16140 Eigenvalues --- 0.16183 0.16542 0.16583 0.16735 0.17119 Eigenvalues --- 0.17143 0.17570 0.17737 0.18200 0.18671 Eigenvalues --- 0.18973 0.19389 0.19447 0.19686 0.19932 Eigenvalues --- 0.20243 0.20579 0.20937 0.21283 0.21622 Eigenvalues --- 0.22532 0.22849 0.23606 0.23958 0.24376 Eigenvalues --- 0.24440 0.24868 0.24976 0.25004 0.25041 Eigenvalues --- 0.25096 0.25282 0.25326 0.25630 0.25702 Eigenvalues --- 0.26275 0.26444 0.26642 0.26951 0.27090 Eigenvalues --- 0.27366 0.27498 0.27664 0.27867 0.27999 Eigenvalues --- 0.28065 0.28963 0.29479 0.30245 0.30427 Eigenvalues --- 0.30499 0.30600 0.30676 0.30709 0.30734 Eigenvalues --- 0.30762 0.30794 0.30933 0.30947 0.30973 Eigenvalues --- 0.30987 0.31078 0.31104 0.31145 0.31160 Eigenvalues --- 0.31223 0.31305 0.31476 0.31563 0.31604 Eigenvalues --- 0.31719 0.31779 0.31875 0.31911 0.31937 Eigenvalues --- 0.31940 0.31947 0.32314 0.32878 0.33500 Eigenvalues --- 0.33747 0.33966 0.34684 0.36300 0.37020 Eigenvalues --- 0.38190 0.38542 0.39691 0.40543 0.40702 Eigenvalues --- 0.40827 0.40854 0.41103 0.41786 0.42096 Eigenvalues --- 0.42157 0.42310 0.42411 0.42595 0.43005 Eigenvalues --- 0.43374 0.43630 0.43742 0.44073 0.44112 Eigenvalues --- 0.44535 0.45008 0.45279 0.46200 0.46967 Eigenvalues --- 0.52164 0.52379 0.52589 0.52878 0.53146 Eigenvalues --- 0.53322 0.53618 0.53654 0.53670 0.53751 Eigenvalues --- 0.53927 0.54027 0.54158 0.54285 0.54388 Eigenvalues --- 0.59412 0.76305 0.89111 0.89602 0.89859 Eigenvalues --- 0.90370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-9.78037704D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.31D-04 SmlDif= 1.00D-05 RMS Error= 0.8523825863D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.56540 0.13360 0.14626 0.21498 -0.06024 Iteration 1 RMS(Cart)= 0.02064888 RMS(Int)= 0.00007104 Iteration 2 RMS(Cart)= 0.00021965 RMS(Int)= 0.00001281 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001281 ITry= 1 IFail=0 DXMaxC= 1.22D-01 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53936 0.00002 0.00018 -0.00046 -0.00028 2.53908 R2 2.58988 0.00048 0.00016 0.00031 0.00047 2.59035 R3 2.85332 0.00005 -0.00012 0.00000 -0.00011 2.85321 R4 2.88915 0.00014 0.00022 0.00011 0.00033 2.88949 R5 2.06992 -0.00001 -0.00028 0.00071 0.00044 2.07036 R6 2.77191 0.00015 -0.00054 0.00206 0.00152 2.77344 R7 2.60835 0.00030 0.00028 -0.00052 -0.00024 2.60811 R8 2.90848 -0.00005 -0.00028 0.00065 0.00037 2.90885 R9 2.06469 -0.00005 -0.00007 0.00034 0.00026 2.06496 R10 2.67085 0.00008 -0.00004 0.00004 0.00001 2.67085 R11 2.84437 -0.00003 0.00005 -0.00040 -0.00034 2.84403 R12 2.07850 -0.00002 -0.00017 0.00036 0.00019 2.07869 R13 2.70932 -0.00002 -0.00002 0.00009 0.00007 2.70939 R14 2.05042 -0.00002 -0.00006 0.00022 0.00016 2.05057 R15 2.72365 -0.00015 0.00004 -0.00019 -0.00015 2.72350 R16 1.83529 -0.00005 0.00003 -0.00011 -0.00008 1.83521 R17 1.83311 0.00004 0.00004 -0.00002 0.00002 1.83313 R18 2.54213 -0.00002 -0.00020 0.00069 0.00049 2.54262 R19 2.28850 0.00008 -0.00006 0.00021 0.00015 2.28865 R20 2.72497 -0.00003 0.00044 -0.00074 -0.00029 2.72468 R21 2.06750 0.00002 -0.00044 0.00078 0.00034 2.06784 R22 2.06197 -0.00017 0.00000 0.00018 0.00017 2.06214 R23 2.06368 -0.00007 -0.00008 0.00014 0.00006 2.06375 R24 2.89398 -0.00001 0.00052 0.00023 0.00075 2.89473 R25 2.08153 -0.00013 -0.00026 0.00017 -0.00010 2.08144 R26 2.69888 -0.00065 -0.00042 -0.00048 -0.00090 2.69799 R27 2.87937 -0.00004 -0.00004 0.00002 -0.00001 2.87936 R28 2.91541 0.00021 0.00103 -0.00149 -0.00046 2.91495 R29 2.07381 -0.00003 0.00010 0.00006 0.00017 2.07397 R30 2.66614 -0.00044 -0.00076 0.00044 -0.00033 2.66581 R31 2.66530 0.00131 -0.00006 0.00243 0.00237 2.66767 R32 2.90622 -0.00004 -0.00020 -0.00001 -0.00021 2.90601 R33 2.07926 -0.00003 -0.00057 0.00087 0.00030 2.07956 R34 2.67671 -0.00018 0.00056 -0.00065 -0.00010 2.67662 R35 2.91024 0.00018 -0.00036 0.00090 0.00054 2.91078 R36 2.06927 0.00010 -0.00007 0.00070 0.00063 2.06990 R37 2.67228 -0.00026 0.00015 -0.00058 -0.00043 2.67185 R38 2.06820 0.00000 -0.00012 0.00027 0.00014 2.06835 R39 2.69106 0.00019 0.00022 0.00059 0.00081 2.69186 R40 1.83948 0.00022 0.00037 -0.00029 0.00008 1.83955 R41 1.84013 0.00001 -0.00001 0.00008 0.00006 1.84020 R42 2.52833 -0.00019 -0.00037 0.00022 -0.00015 2.52818 R43 2.29532 0.00006 0.00006 0.00015 0.00021 2.29553 R44 2.72242 -0.00004 0.00010 -0.00025 -0.00016 2.72226 R45 2.06546 -0.00004 -0.00015 0.00029 0.00014 2.06560 R46 2.06486 -0.00002 -0.00008 0.00027 0.00019 2.06505 R47 2.05941 -0.00003 -0.00010 0.00030 0.00020 2.05960 R48 2.93270 -0.00009 0.00042 -0.00097 -0.00054 2.93216 R49 2.06911 0.00004 -0.00059 0.00124 0.00066 2.06976 R50 2.71763 -0.00066 0.00045 -0.00259 -0.00216 2.71547 R51 2.87408 0.00021 -0.00020 0.00078 0.00058 2.87466 R52 2.94141 -0.00075 0.00076 -0.00302 -0.00227 2.93914 R53 2.06554 0.00013 0.00006 0.00046 0.00052 2.06607 R54 2.70779 -0.00051 -0.00027 -0.00004 -0.00031 2.70747 R55 2.65022 0.00020 -0.00019 0.00074 0.00055 2.65077 R56 2.90413 -0.00066 -0.00055 -0.00152 -0.00208 2.90205 R57 2.07553 -0.00004 -0.00006 0.00034 0.00027 2.07580 R58 2.66752 0.00020 -0.00009 0.00042 0.00033 2.66786 R59 2.93603 0.00061 0.00066 -0.00089 -0.00022 2.93581 R60 2.06447 0.00003 -0.00010 0.00064 0.00054 2.06501 R61 2.69041 0.00008 0.00018 0.00046 0.00065 2.69105 R62 2.06653 0.00017 0.00028 0.00021 0.00049 2.06702 R63 2.70217 -0.00077 -0.00021 -0.00108 -0.00129 2.70088 R64 1.84279 -0.00042 0.00016 -0.00042 -0.00026 1.84254 R65 1.83664 -0.00004 0.00024 -0.00053 -0.00028 1.83636 R66 2.51386 0.00022 0.00008 0.00005 0.00012 2.51398 R67 2.30049 0.00040 0.00023 0.00032 0.00055 2.30103 R68 2.73663 0.00031 -0.00008 0.00066 0.00058 2.73721 R69 2.06410 -0.00005 -0.00014 0.00016 0.00002 2.06412 R70 2.06391 -0.00009 0.00015 -0.00008 0.00006 2.06397 R71 2.05891 -0.00003 -0.00005 0.00032 0.00027 2.05918 R72 2.92306 -0.00023 -0.00056 0.00100 0.00043 2.92349 R73 2.07140 0.00006 -0.00009 0.00045 0.00037 2.07177 R74 2.70263 -0.00029 -0.00032 -0.00014 -0.00047 2.70216 R75 2.92409 -0.00084 -0.00003 -0.00167 -0.00170 2.92239 R76 2.91233 0.00090 -0.00060 0.00519 0.00460 2.91693 R77 2.07137 -0.00002 0.00002 0.00018 0.00020 2.07157 R78 2.75503 0.00014 -0.00008 0.00052 0.00043 2.75546 R79 2.59275 0.00037 -0.00003 0.00080 0.00077 2.59352 R80 2.91566 -0.00078 0.00020 -0.00297 -0.00275 2.91290 R81 2.07787 0.00011 0.00029 -0.00032 -0.00003 2.07784 R82 2.68831 -0.00076 0.00047 -0.00113 -0.00066 2.68765 R83 2.90190 -0.00068 0.00054 -0.00224 -0.00171 2.90019 R84 2.07118 0.00003 -0.00024 0.00067 0.00044 2.07161 R85 2.67332 -0.00005 -0.00023 -0.00016 -0.00039 2.67293 R86 2.07095 -0.00007 -0.00017 0.00038 0.00022 2.07117 R87 1.84252 0.00075 0.00040 0.00078 0.00118 1.84370 R88 1.83354 0.00005 0.00026 -0.00078 -0.00052 1.83302 R89 1.84994 -0.00003 -0.00007 -0.00006 -0.00013 1.84981 R90 2.52580 0.00088 -0.00022 0.00172 0.00150 2.52730 R91 2.28907 -0.00032 0.00012 -0.00017 -0.00005 2.28902 R92 1.85911 0.00008 0.00026 -0.00026 0.00000 1.85911 A1 2.15599 -0.00009 0.00040 -0.00014 0.00027 2.15626 A2 2.10304 -0.00041 0.00054 -0.00058 -0.00005 2.10299 A3 2.02249 0.00050 -0.00089 0.00074 -0.00016 2.02233 A4 1.92650 0.00017 -0.00018 0.00026 0.00008 1.92659 A5 1.89860 -0.00005 0.00030 0.00079 0.00109 1.89968 A6 1.92651 -0.00054 -0.00051 0.00013 -0.00037 1.92614 A7 1.87829 -0.00025 0.00001 -0.00154 -0.00153 1.87676 A8 1.96535 0.00010 0.00012 0.00004 0.00016 1.96551 A9 1.86589 0.00059 0.00029 0.00031 0.00060 1.86648 A10 1.88891 0.00021 0.00051 0.00123 0.00173 1.89064 A11 1.89504 -0.00005 -0.00069 -0.00033 -0.00102 1.89403 A12 1.96113 -0.00003 0.00019 0.00007 0.00027 1.96139 A13 1.89954 -0.00005 -0.00054 -0.00023 -0.00076 1.89878 A14 1.95271 -0.00010 0.00006 -0.00006 0.00000 1.95271 A15 1.86495 0.00003 0.00039 -0.00074 -0.00035 1.86460 A16 1.92464 0.00003 -0.00018 0.00074 0.00056 1.92520 A17 1.87442 0.00000 0.00025 -0.00030 -0.00005 1.87437 A18 1.85969 -0.00002 -0.00023 -0.00002 -0.00025 1.85944 A19 1.91184 0.00002 0.00024 -0.00045 -0.00020 1.91164 A20 1.96525 -0.00002 -0.00012 0.00017 0.00005 1.96530 A21 1.92535 0.00000 0.00003 -0.00014 -0.00010 1.92525 A22 2.13186 0.00009 -0.00029 0.00050 0.00021 2.13207 A23 2.05367 -0.00006 -0.00011 0.00035 0.00024 2.05390 A24 2.09715 -0.00002 0.00041 -0.00080 -0.00039 2.09676 A25 2.01384 0.00003 0.00022 0.00126 0.00148 2.01532 A26 2.05914 0.00079 0.00083 -0.00076 0.00007 2.05921 A27 1.88367 -0.00003 -0.00031 0.00058 0.00026 1.88393 A28 1.88705 0.00004 0.00036 -0.00037 -0.00001 1.88704 A29 2.09458 0.00029 -0.00205 0.00180 -0.00027 2.09432 A30 2.09886 -0.00032 0.00037 -0.00054 -0.00019 2.09867 A31 2.08971 0.00003 0.00150 -0.00135 0.00013 2.08984 A32 2.15717 0.00026 -0.00291 0.00256 -0.00035 2.15682 A33 1.94351 -0.00019 0.00020 -0.00062 -0.00041 1.94309 A34 1.93146 0.00065 -0.00078 0.00185 0.00108 1.93254 A35 1.82991 -0.00015 0.00070 -0.00079 -0.00009 1.82982 A36 1.92541 -0.00013 -0.00018 0.00044 0.00026 1.92568 A37 1.90509 -0.00005 -0.00028 0.00013 -0.00015 1.90494 A38 1.92630 -0.00015 0.00038 -0.00112 -0.00074 1.92557 A39 1.89387 0.00029 0.00137 0.00007 0.00145 1.89531 A40 1.93743 0.00012 0.00019 0.00200 0.00219 1.93962 A41 1.95467 -0.00025 -0.00033 -0.00164 -0.00197 1.95270 A42 1.90996 -0.00026 -0.00150 -0.00039 -0.00188 1.90807 A43 1.85589 0.00006 0.00001 0.00010 0.00011 1.85601 A44 1.90983 0.00003 0.00021 -0.00022 -0.00001 1.90982 A45 1.92700 -0.00015 0.00049 0.00011 0.00060 1.92761 A46 1.95803 -0.00006 -0.00089 -0.00121 -0.00211 1.95592 A47 1.88329 0.00063 0.00017 0.00154 0.00172 1.88501 A48 1.82662 -0.00012 -0.00132 -0.00014 -0.00146 1.82517 A49 1.91335 0.00031 0.00165 0.00019 0.00184 1.91519 A50 1.95545 -0.00063 -0.00005 -0.00054 -0.00058 1.95486 A51 1.92630 -0.00012 -0.00155 0.00062 -0.00093 1.92537 A52 1.85499 0.00012 0.00101 -0.00097 0.00005 1.85504 A53 1.95937 0.00009 0.00099 0.00027 0.00126 1.96063 A54 1.88866 0.00003 0.00014 -0.00076 -0.00062 1.88804 A55 1.89946 0.00013 0.00060 0.00043 0.00103 1.90049 A56 1.93375 -0.00025 -0.00125 0.00035 -0.00090 1.93285 A57 1.91876 -0.00004 -0.00131 0.00048 -0.00083 1.91793 A58 1.88181 -0.00002 0.00036 -0.00007 0.00028 1.88209 A59 1.96662 -0.00029 0.00018 -0.00096 -0.00078 1.96584 A60 1.89940 0.00002 0.00051 -0.00091 -0.00040 1.89901 A61 1.94408 0.00033 0.00044 0.00105 0.00150 1.94558 A62 1.84984 0.00000 -0.00011 0.00034 0.00023 1.85007 A63 1.90577 -0.00017 -0.00043 -0.00064 -0.00107 1.90470 A64 1.88475 0.00007 -0.00105 0.00229 0.00124 1.88599 A65 1.92049 -0.00001 0.00091 -0.00223 -0.00132 1.91917 A66 1.91773 -0.00009 0.00032 0.00139 0.00171 1.91943 A67 1.91725 -0.00001 0.00008 -0.00150 -0.00142 1.91584 A68 1.91755 0.00022 0.00015 0.00074 0.00089 1.91844 A69 1.97170 0.00008 0.00066 -0.00064 0.00002 1.97171 A70 2.03341 -0.00054 0.00067 0.00000 0.00068 2.03409 A71 1.90628 0.00023 0.00216 -0.00095 0.00121 1.90749 A72 1.87328 -0.00002 -0.00021 0.00147 0.00125 1.87453 A73 1.96331 -0.00015 0.00027 -0.00025 0.00003 1.96335 A74 2.14869 -0.00014 -0.00075 -0.00024 -0.00099 2.14770 A75 2.16973 0.00028 0.00020 0.00038 0.00058 2.17031 A76 2.01281 -0.00003 -0.00022 0.00026 0.00004 2.01286 A77 1.92697 -0.00001 -0.00004 0.00002 -0.00002 1.92695 A78 1.92567 0.00003 0.00016 -0.00006 0.00011 1.92578 A79 1.83855 0.00000 0.00004 -0.00014 -0.00010 1.83845 A80 1.90512 -0.00001 -0.00004 0.00004 0.00000 1.90512 A81 1.93404 -0.00002 -0.00004 -0.00002 -0.00006 1.93398 A82 1.93302 0.00000 -0.00008 0.00015 0.00007 1.93309 A83 1.90224 -0.00034 -0.00068 -0.00066 -0.00133 1.90091 A84 1.91535 0.00014 0.00058 -0.00008 0.00055 1.91590 A85 1.90913 0.00063 -0.00212 0.00301 0.00085 1.90998 A86 1.90910 0.00015 -0.00032 0.00042 0.00008 1.90919 A87 1.88595 0.00001 0.00124 -0.00127 -0.00002 1.88593 A88 1.94147 -0.00060 0.00127 -0.00143 -0.00018 1.94129 A89 1.93771 -0.00014 -0.00036 -0.00075 -0.00112 1.93659 A90 1.95683 0.00012 -0.00120 0.00153 0.00038 1.95721 A91 1.89881 0.00014 0.00081 -0.00090 -0.00011 1.89870 A92 1.81760 0.00005 0.00051 -0.00031 0.00018 1.81779 A93 1.93410 -0.00016 -0.00122 0.00038 -0.00083 1.93327 A94 1.91826 -0.00003 0.00141 0.00012 0.00151 1.91978 A95 1.90264 -0.00012 -0.00061 -0.00353 -0.00411 1.89853 A96 1.87636 0.00004 0.00090 -0.00001 0.00087 1.87723 A97 1.96190 0.00017 0.00045 -0.00012 0.00034 1.96224 A98 1.89849 -0.00001 -0.00064 0.00107 0.00042 1.89892 A99 1.88362 -0.00013 -0.00137 0.00134 -0.00005 1.88357 A100 1.93985 0.00005 0.00120 0.00117 0.00238 1.94223 A101 1.91811 0.00041 -0.00172 -0.00071 -0.00239 1.91573 A102 1.91147 -0.00034 -0.00144 0.00307 0.00162 1.91308 A103 1.92040 -0.00029 0.00033 -0.00473 -0.00443 1.91598 A104 1.90238 0.00012 0.00210 0.00055 0.00262 1.90500 A105 1.96007 -0.00023 -0.00086 -0.00010 -0.00099 1.95908 A106 1.84984 0.00032 0.00170 0.00220 0.00391 1.85375 A107 1.88380 0.00073 0.00208 0.00026 0.00231 1.88611 A108 1.92924 -0.00002 0.00108 -0.00063 0.00041 1.92965 A109 1.92865 -0.00061 -0.00307 0.00067 -0.00238 1.92626 A110 1.91660 -0.00057 -0.00086 -0.00076 -0.00152 1.91508 A111 1.89654 0.00021 -0.00010 0.00048 0.00035 1.89690 A112 1.90859 0.00027 0.00086 -0.00001 0.00083 1.90943 A113 1.94884 0.00030 -0.00039 0.00141 0.00108 1.94992 A114 2.05271 -0.00148 -0.00020 -0.00265 -0.00286 2.04986 A115 1.86797 -0.00058 0.00027 -0.00174 -0.00147 1.86651 A116 1.87136 0.00021 -0.00098 0.00286 0.00188 1.87324 A117 1.98463 -0.00044 0.00005 0.00020 0.00021 1.98484 A118 2.11193 0.00039 -0.00093 0.00049 -0.00049 2.11144 A119 2.18662 0.00004 0.00083 -0.00074 0.00004 2.18667 A120 2.01913 0.00130 0.00134 0.00100 0.00234 2.02147 A121 1.92533 0.00003 0.00038 0.00015 0.00053 1.92586 A122 1.90507 -0.00008 -0.00123 0.00033 -0.00090 1.90417 A123 1.83441 -0.00003 0.00014 -0.00020 -0.00006 1.83435 A124 1.92246 0.00023 0.00052 0.00072 0.00124 1.92370 A125 1.93632 -0.00002 -0.00018 0.00023 0.00005 1.93637 A126 1.93837 -0.00015 0.00032 -0.00126 -0.00094 1.93743 A127 1.88565 -0.00010 0.00030 0.00152 0.00181 1.88747 A128 1.97813 0.00022 0.00077 -0.00159 -0.00079 1.97734 A129 1.97268 -0.00021 -0.00205 0.00293 0.00087 1.97354 A130 1.83169 0.00012 0.00114 0.00006 0.00120 1.83288 A131 1.86236 0.00031 0.00158 -0.00137 0.00022 1.86258 A132 1.92361 -0.00030 -0.00138 -0.00167 -0.00307 1.92054 A133 1.92315 -0.00033 -0.00083 -0.00016 -0.00099 1.92216 A134 1.90363 0.00002 -0.00082 0.00163 0.00084 1.90448 A135 1.97358 0.00043 0.00024 0.00258 0.00278 1.97636 A136 1.88409 -0.00007 0.00012 -0.00312 -0.00301 1.88107 A137 1.88775 -0.00002 0.00099 -0.00226 -0.00127 1.88648 A138 1.88934 -0.00004 0.00033 0.00107 0.00138 1.89073 A139 1.94778 0.00015 0.00182 -0.00269 -0.00081 1.94698 A140 1.88598 0.00001 0.00056 0.00187 0.00241 1.88839 A141 1.86908 0.00011 -0.00292 0.00578 0.00283 1.87191 A142 1.90213 0.00009 0.00091 -0.00026 0.00064 1.90277 A143 1.93567 -0.00039 -0.00019 -0.00511 -0.00533 1.93034 A144 1.92251 0.00004 -0.00024 0.00068 0.00045 1.92297 A145 1.93844 -0.00017 0.00111 -0.00435 -0.00319 1.93526 A146 1.86248 0.00010 -0.00091 0.00347 0.00256 1.86504 A147 1.94658 0.00018 0.00127 -0.00251 -0.00128 1.94530 A148 1.87351 0.00012 0.00034 0.00082 0.00115 1.87466 A149 1.98818 -0.00030 -0.00278 0.00179 -0.00101 1.98717 A150 1.84622 0.00013 0.00102 0.00143 0.00247 1.84869 A151 1.89829 0.00012 -0.00196 0.00279 0.00083 1.89912 A152 1.94013 -0.00048 0.00031 -0.00318 -0.00287 1.93726 A153 1.90515 0.00005 -0.00078 0.00145 0.00067 1.90582 A154 1.89884 0.00032 0.00271 -0.00338 -0.00065 1.89819 A155 1.90566 0.00008 0.00071 0.00213 0.00282 1.90848 A156 1.91542 -0.00008 -0.00098 0.00029 -0.00070 1.91472 A157 1.97894 -0.00032 -0.00020 -0.00028 -0.00049 1.97845 A158 1.86149 0.00017 0.00030 -0.00057 -0.00028 1.86122 A159 1.88646 -0.00141 -0.00269 -0.00117 -0.00387 1.88259 A160 1.89317 -0.00036 0.00011 -0.00245 -0.00234 1.89083 A161 1.97986 -0.00045 -0.00039 -0.00118 -0.00157 1.97829 A162 2.16000 -0.00032 -0.00048 0.00075 0.00027 2.16027 A163 2.14296 0.00077 0.00083 0.00059 0.00142 2.14438 A164 1.86099 0.00051 -0.00003 0.00305 0.00302 1.86401 D1 -0.00036 0.00022 0.00073 0.00159 0.00232 0.00195 D2 -3.10782 0.00011 0.00040 0.00005 0.00045 -3.10737 D3 3.07669 0.00017 0.00168 0.00191 0.00359 3.08028 D4 -0.03076 0.00006 0.00135 0.00038 0.00172 -0.02904 D5 -0.31054 -0.00014 0.00073 0.00085 0.00157 -0.30896 D6 2.89286 -0.00006 -0.00022 0.00058 0.00035 2.89322 D7 2.66424 -0.00015 0.00040 -0.00760 -0.00719 2.65705 D8 -0.48528 -0.00067 -0.00713 -0.02075 -0.02789 -0.51317 D9 -0.53714 -0.00021 0.00131 -0.00732 -0.00600 -0.54314 D10 2.59653 -0.00074 -0.00622 -0.02048 -0.02670 2.56983 D11 0.94327 -0.00003 0.00087 0.00326 0.00413 0.94741 D12 -1.11599 -0.00005 0.00160 0.00303 0.00463 -1.11136 D13 3.10820 -0.00003 0.00144 0.00412 0.00556 3.11376 D14 -1.11385 0.00021 0.00078 0.00451 0.00529 -1.10856 D15 3.11007 0.00019 0.00151 0.00428 0.00579 3.11586 D16 1.05108 0.00021 0.00135 0.00536 0.00672 1.05779 D17 3.12725 -0.00017 0.00054 0.00359 0.00413 3.13138 D18 1.06798 -0.00019 0.00127 0.00336 0.00464 1.07262 D19 -0.99101 -0.00017 0.00111 0.00445 0.00556 -0.98545 D20 0.86762 -0.00017 -0.00168 -0.00372 -0.00541 0.86221 D21 -1.21979 -0.00020 -0.00165 -0.00359 -0.00524 -1.22503 D22 2.94802 -0.00050 -0.00196 -0.00297 -0.00493 2.94309 D23 -2.80773 -0.00029 -0.00196 -0.00263 -0.00459 -2.81232 D24 -0.64602 -0.00041 -0.00248 -0.00216 -0.00464 -0.65066 D25 1.41321 -0.00029 -0.00221 -0.00383 -0.00604 1.40717 D26 0.80313 -0.00007 0.00048 -0.00150 -0.00102 0.80211 D27 2.88532 -0.00003 0.00082 -0.00180 -0.00098 2.88434 D28 -1.33476 -0.00004 0.00087 -0.00213 -0.00126 -1.33601 D29 2.85953 -0.00004 -0.00035 -0.00134 -0.00169 2.85784 D30 -1.34147 -0.00001 -0.00001 -0.00164 -0.00165 -1.34312 D31 0.72164 -0.00002 0.00004 -0.00196 -0.00192 0.71972 D32 -1.36683 -0.00010 -0.00017 -0.00243 -0.00260 -1.36943 D33 0.71536 -0.00007 0.00017 -0.00273 -0.00256 0.71280 D34 2.77847 -0.00008 0.00022 -0.00305 -0.00283 2.77564 D35 -0.91017 -0.00002 -0.00171 0.00545 0.00375 -0.90643 D36 1.21890 0.00015 -0.00086 0.00707 0.00620 1.22510 D37 -2.98689 0.00005 -0.00123 0.00629 0.00506 -2.98183 D38 -0.27134 -0.00007 -0.00125 -0.00091 -0.00217 -0.27351 D39 2.83528 0.00004 -0.00092 0.00068 -0.00024 2.83504 D40 -2.33065 -0.00009 -0.00159 -0.00072 -0.00231 -2.33296 D41 0.77597 0.00002 -0.00126 0.00088 -0.00038 0.77559 D42 1.80323 -0.00009 -0.00173 -0.00033 -0.00207 1.80116 D43 -1.37334 0.00002 -0.00140 0.00127 -0.00014 -1.37347 D44 2.84689 0.00005 -0.00372 0.00690 0.00318 2.85007 D45 0.73477 0.00004 -0.00328 0.00590 0.00262 0.73739 D46 -1.40698 0.00003 -0.00354 0.00646 0.00292 -1.40406 D47 2.09095 -0.00047 -0.00443 0.00317 -0.00126 2.08968 D48 -2.10757 -0.00064 -0.00490 0.00581 0.00090 -2.10667 D49 -0.01463 -0.00034 -0.00483 0.00680 0.00196 -0.01267 D50 -0.36867 -0.00051 -0.01502 0.01267 -0.00234 -0.37101 D51 2.78082 0.00002 -0.00751 0.02576 0.01825 2.79906 D52 -0.56458 -0.00016 0.01356 -0.01088 0.00269 -0.56189 D53 1.58372 0.00001 0.01293 -0.00943 0.00350 1.58722 D54 -2.62251 0.00007 0.01339 -0.01026 0.00313 -2.61938 D55 -3.11875 -0.00003 -0.00059 0.00973 0.00914 -3.10961 D56 1.10030 0.00004 0.00075 0.00651 0.00726 1.10757 D57 -1.01119 -0.00016 0.00031 0.00566 0.00598 -1.00521 D58 1.06497 0.00003 0.00026 0.00894 0.00920 1.07417 D59 -0.99916 0.00010 0.00160 0.00572 0.00732 -0.99184 D60 -3.11065 -0.00010 0.00116 0.00487 0.00603 -3.10462 D61 -1.07546 0.00008 0.00008 0.00895 0.00903 -1.06643 D62 -3.13959 0.00015 0.00143 0.00573 0.00716 -3.13244 D63 1.03210 -0.00005 0.00099 0.00488 0.00587 1.03797 D64 1.06184 0.00018 -0.00234 -0.00136 -0.00370 1.05814 D65 -1.02805 -0.00010 -0.00320 -0.00245 -0.00565 -1.03370 D66 -3.05518 -0.00004 -0.00248 -0.00223 -0.00471 -3.05989 D67 2.74009 0.00000 -0.00912 0.00522 -0.00390 2.73620 D68 -0.45709 -0.00027 -0.01393 0.00326 -0.01066 -0.46775 D69 -1.47712 0.00025 -0.00764 0.00447 -0.00316 -1.48029 D70 1.60888 -0.00001 -0.01244 0.00251 -0.00993 1.59895 D71 0.58407 -0.00001 -0.00929 0.00396 -0.00533 0.57873 D72 -2.61312 -0.00027 -0.01410 0.00200 -0.01210 -2.62522 D73 2.96861 -0.00013 0.00243 0.00297 0.00540 2.97401 D74 0.92458 -0.00017 0.00250 0.00409 0.00659 0.93117 D75 -1.19219 0.00001 0.00279 0.00414 0.00693 -1.18526 D76 0.93851 0.00015 0.00431 0.00382 0.00813 0.94663 D77 -1.10553 0.00011 0.00438 0.00494 0.00932 -1.09621 D78 3.06089 0.00029 0.00466 0.00499 0.00965 3.07055 D79 -1.22382 0.00054 0.00484 0.00421 0.00905 -1.21476 D80 3.01534 0.00050 0.00490 0.00534 0.01024 3.02558 D81 0.89857 0.00068 0.00519 0.00539 0.01058 0.90915 D82 -1.03018 -0.00024 -0.00088 -0.00295 -0.00383 -1.03401 D83 -3.11990 0.00004 -0.00019 -0.00235 -0.00253 -3.12244 D84 1.09132 0.00008 -0.00134 -0.00222 -0.00355 1.08777 D85 -2.76620 -0.00034 -0.00495 -0.00917 -0.01412 -2.78032 D86 -0.66684 0.00003 -0.00328 -0.00799 -0.01127 -0.67812 D87 1.35310 -0.00030 -0.00391 -0.00836 -0.01227 1.34083 D88 -0.88972 0.00000 -0.00474 0.00073 -0.00401 -0.89373 D89 1.17853 -0.00001 -0.00465 -0.00013 -0.00478 1.17375 D90 -3.06946 -0.00019 -0.00446 -0.00031 -0.00476 -3.07423 D91 1.13336 0.00009 -0.00429 -0.00052 -0.00481 1.12854 D92 -3.08158 0.00008 -0.00421 -0.00138 -0.00559 -3.08717 D93 -1.04638 -0.00010 -0.00401 -0.00156 -0.00557 -1.05196 D94 -3.04721 -0.00012 -0.00537 -0.00030 -0.00567 -3.05288 D95 -0.97896 -0.00013 -0.00529 -0.00116 -0.00645 -0.98540 D96 1.05623 -0.00031 -0.00509 -0.00134 -0.00643 1.04981 D97 0.52943 0.00028 0.00244 0.00716 0.00960 0.53903 D98 2.66708 0.00028 0.00156 0.00843 0.00999 2.67707 D99 -1.54152 0.00024 0.00135 0.00797 0.00932 -1.53219 D100 -1.15153 0.00007 0.00320 -0.00739 -0.00418 -1.15571 D101 0.92555 -0.00015 0.00225 -0.00601 -0.00376 0.92179 D102 3.03686 -0.00009 0.00265 -0.00651 -0.00385 3.03301 D103 3.07427 0.00010 0.00323 -0.00704 -0.00381 3.07046 D104 -1.13184 -0.00011 0.00227 -0.00566 -0.00339 -1.13522 D105 0.97948 -0.00005 0.00268 -0.00616 -0.00348 0.97600 D106 1.04111 -0.00010 0.00279 -0.00751 -0.00472 1.03639 D107 3.11819 -0.00032 0.00184 -0.00613 -0.00429 3.11390 D108 -1.05368 -0.00026 0.00224 -0.00663 -0.00439 -1.05807 D109 1.36544 0.00001 0.00117 -0.00163 -0.00046 1.36498 D110 -0.80040 0.00002 0.00242 -0.00235 0.00007 -0.80033 D111 -2.86360 -0.00018 0.00163 -0.00203 -0.00040 -2.86400 D112 2.31864 0.00077 -0.00014 0.00440 0.00422 2.32287 D113 -1.86819 0.00051 0.00075 0.00326 0.00404 -1.86415 D114 0.24704 0.00043 0.00050 0.00328 0.00378 0.25081 D115 3.10495 -0.00015 -0.00296 -0.00081 -0.00377 3.10118 D116 0.01974 0.00013 0.00196 0.00120 0.00316 0.02289 D117 -1.06629 -0.00002 0.00036 -0.00150 -0.00114 -1.06743 D118 1.04113 -0.00001 0.00039 -0.00148 -0.00109 1.04004 D119 3.12806 0.00001 0.00041 -0.00141 -0.00100 3.12706 D120 -2.59516 0.00023 0.01504 -0.00533 0.00972 -2.58543 D121 1.58374 0.00014 0.01297 -0.00427 0.00872 1.59246 D122 -0.50318 0.00003 0.01250 -0.00411 0.00839 -0.49479 D123 1.59777 0.00017 0.01551 -0.00540 0.01010 1.60788 D124 -0.50651 0.00008 0.01344 -0.00434 0.00910 -0.49742 D125 -2.59344 -0.00003 0.01296 -0.00417 0.00877 -2.58466 D126 -0.53667 0.00041 0.01493 -0.00551 0.00942 -0.52724 D127 -2.64095 0.00032 0.01286 -0.00445 0.00842 -2.63254 D128 1.55531 0.00021 0.01238 -0.00428 0.00809 1.56340 D129 1.25227 -0.00002 -0.00150 -0.00304 -0.00449 1.24778 D130 -0.83379 0.00022 -0.00082 -0.00245 -0.00324 -0.83703 D131 -2.91583 0.00048 -0.00294 -0.00026 -0.00317 -2.91900 D132 2.07893 0.00022 -0.01084 0.00549 -0.00534 2.07359 D133 -1.05896 0.00046 -0.00721 0.02064 0.01345 -1.04551 D134 -2.13560 0.00017 -0.01213 0.00567 -0.00646 -2.14206 D135 1.00969 0.00041 -0.00850 0.02082 0.01233 1.02202 D136 -0.03980 0.00001 -0.01097 0.00451 -0.00648 -0.04627 D137 3.10550 0.00025 -0.00733 0.01967 0.01231 3.11781 D138 1.61112 0.00011 0.00835 -0.01364 -0.00529 1.60584 D139 -0.44407 0.00017 0.00894 -0.01301 -0.00406 -0.44813 D140 -2.58438 -0.00003 0.00652 -0.01440 -0.00787 -2.59225 D141 -0.41384 0.00006 0.00869 -0.01372 -0.00503 -0.41888 D142 -2.46903 0.00012 0.00929 -0.01309 -0.00381 -2.47284 D143 1.67384 -0.00008 0.00686 -0.01449 -0.00762 1.66623 D144 -2.53921 -0.00008 0.00714 -0.01424 -0.00711 -2.54632 D145 1.68879 -0.00003 0.00773 -0.01362 -0.00589 1.68290 D146 -0.45152 -0.00022 0.00531 -0.01501 -0.00970 -0.46122 D147 -0.73400 -0.00004 -0.01009 0.01210 0.00200 -0.73200 D148 -2.83039 0.00003 -0.00934 0.01239 0.00304 -2.82735 D149 1.38020 0.00020 -0.00889 0.01205 0.00317 1.38337 D150 -2.40043 0.00010 0.01019 -0.01797 -0.00776 -2.40819 D151 -0.26539 -0.00009 0.00950 -0.01926 -0.00976 -0.27515 D152 1.73408 -0.00013 0.01024 -0.01935 -0.00913 1.72496 D153 1.08070 -0.00007 0.00316 0.00709 0.01030 1.09099 D154 -3.11311 0.00012 0.00380 0.00922 0.01305 -3.10007 D155 -1.08640 0.00015 0.00520 0.01095 0.01617 -1.07023 D156 3.12187 -0.00009 0.00354 0.00572 0.00929 3.13115 D157 -1.07194 0.00009 0.00418 0.00785 0.01204 -1.05991 D158 0.95478 0.00012 0.00558 0.00958 0.01516 0.96993 D159 -1.05487 -0.00012 0.00381 0.00854 0.01237 -1.04251 D160 1.03450 0.00007 0.00444 0.01067 0.01512 1.04962 D161 3.06122 0.00010 0.00585 0.01240 0.01824 3.07946 D162 1.12996 0.00009 0.00156 -0.00363 -0.00209 1.12787 D163 -3.05450 -0.00005 0.00017 -0.00720 -0.00702 -3.06152 D164 -0.97414 -0.00011 -0.00077 -0.00437 -0.00513 -0.97927 D165 -2.67368 -0.00053 -0.01646 0.00189 -0.01457 -2.68825 D166 -0.59711 0.00000 -0.01377 0.00134 -0.01243 -0.60954 D167 1.48243 0.00007 -0.01389 0.00147 -0.01241 1.47002 D168 1.51461 -0.00043 -0.01494 -0.00177 -0.01672 1.49789 D169 -2.69201 0.00010 -0.01225 -0.00232 -0.01457 -2.70658 D170 -0.61247 0.00017 -0.01237 -0.00219 -0.01455 -0.62702 D171 -0.52979 -0.00077 -0.01786 -0.00477 -0.02264 -0.55243 D172 1.54678 -0.00024 -0.01517 -0.00533 -0.02049 1.52628 D173 -2.65687 -0.00017 -0.01529 -0.00520 -0.02048 -2.67734 D174 1.42399 0.00044 -0.00077 0.02156 0.02083 1.44482 D175 -0.71860 0.00029 0.00180 0.02597 0.02774 -0.69086 D176 -2.79411 0.00007 -0.00134 0.02398 0.02264 -2.77147 D177 2.67233 0.00058 0.00755 0.01006 0.01760 2.68993 D178 -1.52062 0.00077 0.00983 0.00573 0.01557 -1.50505 D179 0.59466 0.00040 0.00829 0.00501 0.01330 0.60797 D180 -3.02527 -0.00004 0.00252 0.00952 0.01204 -3.01323 D181 0.11244 -0.00029 -0.00131 -0.00639 -0.00770 0.10475 D182 -0.99667 0.00007 0.01149 -0.01118 0.00031 -0.99636 D183 1.11792 0.00032 0.01158 -0.00998 0.00160 1.11953 D184 -3.08494 0.00009 0.01142 -0.01141 0.00001 -3.08493 D185 -2.58031 -0.00005 0.00258 -0.00640 -0.00382 -2.58412 D186 1.58716 0.00026 0.00176 -0.00218 -0.00043 1.58672 D187 -0.50295 0.00012 0.00090 -0.00178 -0.00087 -0.50382 D188 1.68097 -0.00027 0.00054 -0.00653 -0.00600 1.67497 D189 -0.43476 0.00004 -0.00029 -0.00232 -0.00262 -0.43737 D190 -2.52487 -0.00010 -0.00114 -0.00191 -0.00305 -2.52791 D191 -0.52372 0.00014 0.00352 -0.00537 -0.00185 -0.52557 D192 -2.63944 0.00045 0.00270 -0.00115 0.00154 -2.63791 D193 1.55363 0.00031 0.00185 -0.00074 0.00111 1.55474 D194 -0.67450 0.00002 0.00268 -0.00282 -0.00014 -0.67464 D195 -2.72812 -0.00005 0.00118 -0.00385 -0.00267 -2.73078 D196 1.55594 -0.00034 -0.00061 -0.00152 -0.00214 1.55381 D197 2.45643 0.00002 0.00192 0.00101 0.00294 2.45936 D198 -0.71368 0.00020 0.00101 0.00728 0.00830 -0.70538 D199 -1.75660 -0.00002 0.00214 0.00367 0.00581 -1.75079 D200 1.35648 0.00016 0.00123 0.00994 0.01117 1.36765 D201 0.22298 0.00014 0.00364 0.00220 0.00583 0.22882 D202 -2.94712 0.00032 0.00273 0.00847 0.01119 -2.93593 D203 1.56224 0.00008 -0.01023 0.01548 0.00526 1.56750 D204 -0.52880 -0.00013 -0.01281 0.01622 0.00341 -0.52539 D205 -2.59950 -0.00024 -0.01127 0.01132 0.00005 -2.59945 D206 -0.50300 0.00036 -0.00941 0.01840 0.00901 -0.49400 D207 -2.59404 0.00015 -0.01199 0.01914 0.00715 -2.58689 D208 1.61844 0.00004 -0.01045 0.01424 0.00379 1.62223 D209 -2.60607 0.00012 -0.00940 0.01422 0.00483 -2.60124 D210 1.58608 -0.00009 -0.01199 0.01497 0.00297 1.58905 D211 -0.48463 -0.00020 -0.01045 0.01006 -0.00038 -0.48501 D212 1.19019 -0.00055 0.00171 -0.00542 -0.00368 1.18651 D213 -0.89939 -0.00012 0.00309 -0.00433 -0.00122 -0.90061 D214 -2.93898 -0.00003 0.00169 -0.00056 0.00115 -2.93783 D215 0.56847 0.00014 -0.00749 0.01276 0.00528 0.57375 D216 2.70325 0.00000 -0.00769 0.01264 0.00495 2.70820 D217 -1.54271 -0.00013 -0.00684 0.00831 0.00145 -1.54126 D218 -0.55886 -0.00024 0.01256 -0.02393 -0.01136 -0.57022 D219 1.47780 -0.00013 0.01302 -0.02322 -0.01019 1.46760 D220 -2.79705 0.00016 0.01438 -0.02081 -0.00644 -2.80349 D221 1.52263 -0.00008 0.01498 -0.02344 -0.00845 1.51418 D222 -2.72390 0.00003 0.01544 -0.02274 -0.00728 -2.73118 D223 -0.71556 0.00033 0.01679 -0.02032 -0.00353 -0.71909 D224 -2.64126 -0.00022 0.01517 -0.02602 -0.01085 -2.65211 D225 -0.60461 -0.00011 0.01564 -0.02532 -0.00968 -0.61429 D226 1.40373 0.00018 0.01699 -0.02290 -0.00592 1.39781 D227 -3.06057 0.00000 -0.06868 0.06067 -0.00804 -3.06861 D228 -0.93152 0.00002 -0.06845 0.05800 -0.01042 -0.94194 D229 1.17575 -0.00010 -0.06758 0.05478 -0.01279 1.16296 D230 -1.03973 0.00003 -0.00754 0.01757 0.01003 -1.02970 D231 1.05017 0.00009 -0.00804 0.01690 0.00888 1.05905 D232 3.13420 0.00033 -0.00612 0.01762 0.01151 -3.13747 D233 -3.06961 -0.00007 -0.00725 0.01526 0.00801 -3.06160 D234 -0.97971 0.00000 -0.00774 0.01460 0.00686 -0.97285 D235 1.10432 0.00024 -0.00583 0.01532 0.00949 1.11381 D236 1.17584 -0.00013 -0.00715 0.01193 0.00479 1.18062 D237 -3.01745 -0.00006 -0.00764 0.01127 0.00364 -3.01381 D238 -0.93342 0.00018 -0.00572 0.01199 0.00627 -0.92715 D239 1.12880 -0.00013 -0.00112 -0.00628 -0.00738 1.12142 D240 -1.08253 0.00020 -0.00142 0.00033 -0.00111 -1.08365 D241 -3.13606 0.00015 -0.00097 -0.00260 -0.00357 -3.13962 D242 -0.01683 0.00015 -0.00248 0.00798 0.00551 -0.01132 D243 -3.13023 -0.00001 -0.00155 0.00178 0.00022 -3.13000 Item Value Threshold Converged? Maximum Force 0.001476 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.122018 0.001800 NO RMS Displacement 0.020709 0.001200 NO Predicted change in Energy=-1.795704D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 15:54:08 2014, MaxMem= 1048576000 cpu: 5.0 (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 -7.407974 0.813319 0.688287 2 6 0 -5.548803 -0.116808 -0.512344 3 6 0 -6.414812 -0.062007 -1.771319 4 6 0 -7.844789 -0.488958 -1.394080 5 6 0 -8.281166 0.204860 -0.131858 6 1 0 -6.015424 -0.773124 -2.498543 7 1 0 -8.505350 -0.194328 -2.222838 8 1 0 -9.333732 0.252589 0.127571 9 1 0 -5.614028 -1.106540 -0.047067 10 8 0 -6.057879 0.861383 0.456134 11 8 0 -4.250322 0.246816 -0.806529 12 8 0 -6.389937 1.210142 -2.386616 13 1 0 -6.602352 1.873821 -1.710199 14 8 0 -7.822321 -1.916137 -1.258873 15 1 0 -8.617235 -2.185659 -0.772589 16 6 0 -7.894706 1.565679 1.903482 17 8 0 -7.100132 1.686763 2.982533 18 8 0 -8.987772 2.087181 1.900739 19 6 0 -5.995415 0.803517 3.262479 20 1 0 -6.194752 -0.210025 2.901382 21 1 0 -5.073023 1.187745 2.823885 22 1 0 -5.919443 0.787163 4.351798 23 6 0 -2.201962 -1.029881 -0.594601 24 6 0 -0.867474 0.806461 -1.263492 25 6 0 -1.778203 1.826169 -0.549242 26 6 0 -2.523080 1.152746 0.615432 27 6 0 -3.215134 -0.131831 0.121968 28 1 0 -1.433489 -1.340666 0.130691 29 1 0 -2.522989 2.148427 -1.292512 30 1 0 -1.782760 0.884757 1.376931 31 1 0 -3.651788 -0.669306 0.969571 32 1 0 -0.467716 1.233922 -2.191917 33 8 0 -1.577958 -0.339764 -1.677523 34 8 0 0.194600 0.484049 -0.391219 35 8 0 -1.054758 2.936780 -0.049872 36 1 0 -0.288004 3.106153 -0.625204 37 8 0 -3.438776 2.022488 1.251128 38 1 0 -4.232201 2.071683 0.688700 39 6 0 -2.844964 -2.310286 -1.113008 40 8 0 -2.160510 -2.852704 -2.126496 41 8 0 -3.830547 -2.808606 -0.607139 42 6 0 -2.686649 -4.095569 -2.630151 43 1 0 -2.682816 -4.856809 -1.845740 44 1 0 -3.709003 -3.957039 -2.990385 45 1 0 -2.024026 -4.378820 -3.447813 46 6 0 2.596484 0.679693 -0.406176 47 6 0 3.734091 -1.254814 0.371686 48 6 0 2.948181 -2.016977 -0.733075 49 6 0 1.476138 -1.582459 -0.681614 50 6 0 1.365668 -0.063682 -0.989312 51 1 0 3.378771 0.725754 -1.171374 52 1 0 3.008983 -3.089359 -0.503010 53 1 0 0.902517 -2.141440 -1.424995 54 1 0 1.346043 0.087124 -2.072509 55 1 0 3.762864 -1.831860 1.299872 56 8 0 3.092989 -0.028082 0.741607 57 8 0 5.031860 -0.996420 -0.093785 58 8 0 3.437145 -1.742346 -2.028677 59 1 0 4.347177 -2.090097 -2.068561 60 8 0 0.918732 -1.917861 0.585156 61 1 0 1.161633 -1.209863 1.204876 62 6 0 2.203703 2.104765 -0.047073 63 8 0 2.342210 2.388611 1.245234 64 8 0 1.782719 2.871238 -0.894407 65 6 0 1.827301 3.674979 1.667360 66 1 0 2.296831 4.478260 1.095199 67 1 0 0.744813 3.691524 1.522922 68 1 0 2.081531 3.749544 2.724330 69 6 0 7.397938 -1.496351 0.023631 70 6 0 7.439355 0.858770 -0.501478 71 6 0 6.667070 1.284730 0.765311 72 6 0 6.345237 0.075669 1.665666 73 6 0 6.110910 -1.186118 0.824041 74 1 0 8.021578 -2.166896 0.626449 75 1 0 5.725716 1.757898 0.450717 76 1 0 7.231193 -0.103618 2.285910 77 1 0 5.879869 -2.031615 1.482070 78 1 0 6.737303 0.617643 -1.308133 79 8 0 8.211035 -0.343294 -0.208749 80 8 0 8.300769 1.823557 -0.960528 81 1 0 8.629761 2.300680 -0.175674 82 8 0 7.479860 2.223122 1.459258 83 1 0 7.032792 2.446580 2.290572 84 8 0 5.293674 0.366297 2.565904 85 1 0 4.480488 0.531353 2.046592 86 6 0 7.120491 -2.226806 -1.310910 87 8 0 7.900036 -1.810834 -2.314843 88 8 0 6.298478 -3.107308 -1.438392 89 1 0 8.479520 -1.104046 -1.950820 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1307777 0.0231712 0.0211379 Leave Link 202 at Sat Mar 29 15:54:08 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 7767.5229273017 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 Sat Mar 29 15:54:08 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= 9.98D-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= 703 704 704 704 704 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 15:54:11 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 Sat Mar 29 15:54:11 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= 0.002000 0.001313 0.000332 Rot= 1.000000 0.000069 0.000015 0.000064 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= -2856.87396946328 Leave Link 401 at Sat Mar 29 15:54:16 2014, MaxMem= 1048576000 cpu: 43.4 (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. 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= 660000000 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= -2856.97337068135 DIIS: error= 4.81D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97337068135 IErMin= 1 ErrMin= 4.81D-04 ErrMax= 4.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-04 BMatP= 9.52D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.81D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.384 Goal= None Shift= 0.000 RMSDP=7.27D-05 MaxDP=4.49D-03 OVMax= 4.60D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 7.27D-05 CP: 1.00D+00 E= -2856.97505151253 Delta-E= -0.001680831179 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97505151253 IErMin= 2 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-05 BMatP= 9.52D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: -0.223D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.222D-01 0.102D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.89D-05 MaxDP=1.55D-03 DE=-1.68D-03 OVMax= 2.05D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.88D-05 CP: 1.00D+00 1.03D+00 E= -2856.97500933431 Delta-E= 0.000042178217 Rises=F Damp=F DIIS: error= 2.66D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97505151253 IErMin= 2 ErrMin= 1.31D-04 ErrMax= 2.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-04 BMatP= 3.58D-05 IDIUse=3 WtCom= 3.80D-01 WtEn= 6.20D-01 Coeff-Com: -0.475D-01 0.679D+00 0.368D+00 Coeff-En: 0.000D+00 0.677D+00 0.323D+00 Coeff: -0.181D-01 0.678D+00 0.340D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=1.23D-03 DE= 4.22D-05 OVMax= 1.43D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.87D-06 CP: 1.00D+00 1.05D+00 4.56D-01 E= -2856.97508863078 Delta-E= -0.000079296469 Rises=F Damp=F DIIS: error= 2.97D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97508863078 IErMin= 4 ErrMin= 2.97D-05 ErrMax= 2.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-06 BMatP= 3.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-01 0.264D+00 0.158D+00 0.600D+00 Coeff: -0.226D-01 0.264D+00 0.158D+00 0.600D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=2.46D-04 DE=-7.93D-05 OVMax= 2.47D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.97498216676 Delta-E= 0.000106464024 Rises=F Damp=F DIIS: error= 6.51D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97498216676 IErMin= 1 ErrMin= 6.51D-05 ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-06 BMatP= 7.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=2.46D-04 DE= 1.06D-04 OVMax= 4.18D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 1.00D+00 E= -2856.97498761094 Delta-E= -0.000005444188 Rises=F Damp=F DIIS: error= 4.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97498761094 IErMin= 2 ErrMin= 4.39D-05 ErrMax= 4.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-06 BMatP= 7.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D+00 0.726D+00 Coeff: 0.274D+00 0.726D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.12D-06 MaxDP=5.34D-04 DE=-5.44D-06 OVMax= 5.56D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.12D-06 CP: 1.00D+00 9.98D-01 E= -2856.97498657897 Delta-E= 0.000001031975 Rises=F Damp=F DIIS: error= 6.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97498761094 IErMin= 2 ErrMin= 4.39D-05 ErrMax= 6.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-06 BMatP= 2.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.803D-03 0.559D+00 0.442D+00 Coeff: -0.803D-03 0.559D+00 0.442D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=3.47D-04 DE= 1.03D-06 OVMax= 3.69D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.12D-07 CP: 1.00D+00 1.01D+00 4.43D-01 E= -2856.97498926569 Delta-E= -0.000002686724 Rises=F Damp=F DIIS: error= 7.45D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97498926569 IErMin= 4 ErrMin= 7.45D-06 ErrMax= 7.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-08 BMatP= 2.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-02 0.343D+00 0.283D+00 0.380D+00 Coeff: -0.587D-02 0.343D+00 0.283D+00 0.380D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.04D-07 MaxDP=3.41D-05 DE=-2.69D-06 OVMax= 3.63D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 1.01D+00 4.51D-01 4.68D-01 E= -2856.97498932318 Delta-E= -0.000000057489 Rises=F Damp=F DIIS: error= 4.18D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97498932318 IErMin= 5 ErrMin= 4.18D-07 ErrMax= 4.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-10 BMatP= 7.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-02 0.123D+00 0.103D+00 0.159D+00 0.618D+00 Coeff: -0.234D-02 0.123D+00 0.103D+00 0.159D+00 0.618D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.39D-08 MaxDP=3.93D-06 DE=-5.75D-08 OVMax= 3.31D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.98D-08 CP: 1.00D+00 1.01D+00 4.52D-01 4.75D-01 8.65D-01 E= -2856.97498932346 Delta-E= -0.000000000278 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97498932346 IErMin= 6 ErrMin= 2.14D-07 ErrMax= 2.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-10 BMatP= 6.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-03 0.179D-01 0.158D-01 0.316D-01 0.350D+00 0.585D+00 Coeff: -0.454D-03 0.179D-01 0.158D-01 0.316D-01 0.350D+00 0.585D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=1.51D-06 DE=-2.78D-10 OVMax= 2.43D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 1.01D+00 4.52D-01 4.79D-01 9.11D-01 CP: 7.33D-01 E= -2856.97498932387 Delta-E= -0.000000000406 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97498932387 IErMin= 7 ErrMin= 1.80D-07 ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-11 BMatP= 1.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-04-0.133D-02-0.609D-03 0.306D-02 0.145D+00 0.343D+00 Coeff-Com: 0.511D+00 Coeff: -0.449D-04-0.133D-02-0.609D-03 0.306D-02 0.145D+00 0.343D+00 Coeff: 0.511D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.31D-09 MaxDP=6.83D-07 DE=-4.06D-10 OVMax= 1.14D-06 SCF Done: E(RB3LYP) = -2856.97498932 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0086 KE= 2.832495809324D+03 PE=-2.222728763038D+04 EE= 8.770293904429D+03 Leave Link 502 at Sat Mar 29 15:57:11 2014, MaxMem= 1048576000 cpu: 1388.2 (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 Sat Mar 29 15:57:11 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 Sat Mar 29 15:57:11 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 Sat Mar 29 15:58:06 2014, MaxMem= 1048576000 cpu: 436.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.02804167D+00-1.14453739D+00 1.01478476D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008323 -0.000477198 0.000090441 2 6 -0.000298034 0.000023280 0.000302737 3 6 0.000013062 -0.000100984 0.000009162 4 6 -0.000000485 -0.000002682 -0.000243544 5 6 -0.000090596 -0.000072422 0.000087186 6 1 -0.000003671 0.000052433 0.000112829 7 1 0.000080532 -0.000024587 0.000055443 8 1 0.000044140 0.000040018 -0.000027447 9 1 0.000032920 0.000167117 -0.000112763 10 8 -0.000005022 -0.000043550 -0.000017559 11 8 0.000178257 0.000095006 -0.000126075 12 8 -0.000153722 0.000087567 -0.000074575 13 1 0.000042497 -0.000012130 0.000038844 14 8 0.000077180 0.000050441 0.000078055 15 1 -0.000052918 -0.000029907 -0.000041116 16 6 0.000600988 0.001520543 -0.000308354 17 8 -0.000246069 -0.000650623 -0.000017016 18 8 -0.000035590 -0.000545178 0.000146693 19 6 -0.000093223 0.000125072 -0.000036729 20 1 0.000048941 0.000073096 0.000038447 21 1 -0.000100680 -0.000047739 -0.000099628 22 1 0.000028118 -0.000029970 -0.000082064 23 6 0.000022200 0.000063774 -0.000011767 24 6 0.000152101 -0.000171598 -0.000391793 25 6 0.000046492 -0.000016720 -0.000047165 26 6 -0.000133223 0.000152445 0.000002054 27 6 -0.000254374 -0.000008096 0.000256407 28 1 -0.000034991 0.000032916 -0.000047611 29 1 0.000074012 -0.000129968 -0.000008800 30 1 -0.000072219 0.000087289 -0.000101017 31 1 0.000122996 0.000019601 -0.000006988 32 1 -0.000021376 0.000035885 0.000067531 33 8 0.000061079 0.000045565 0.000210429 34 8 -0.000173158 0.000075462 0.000061806 35 8 0.000038587 -0.000235733 0.000110024 36 1 -0.000011449 0.000011231 -0.000009715 37 8 0.000203416 -0.000120815 0.000087255 38 1 0.000103847 -0.000124952 0.000047633 39 6 -0.000021616 -0.000238710 0.000011760 40 8 -0.000036972 0.000153119 0.000102974 41 8 0.000140452 0.000012711 -0.000053284 42 6 -0.000035922 -0.000079561 -0.000074672 43 1 -0.000001059 0.000063080 -0.000058164 44 1 0.000083404 -0.000035394 0.000030773 45 1 -0.000074386 0.000007112 0.000068724 46 6 0.000464032 0.000015743 0.000152428 47 6 -0.000118949 0.000336263 0.000400167 48 6 0.000085537 -0.000028223 0.000650073 49 6 -0.000077145 0.000061569 -0.000167000 50 6 -0.000065013 0.000236305 -0.000100879 51 1 -0.000147539 -0.000046542 0.000101687 52 1 0.000027031 0.000112466 -0.000167035 53 1 0.000002252 0.000103625 0.000151234 54 1 -0.000022621 0.000114752 0.000050430 55 1 0.000062795 -0.000051066 -0.000188320 56 8 -0.000053822 -0.000251644 -0.000344815 57 8 0.000094342 -0.001070182 -0.000761600 58 8 0.000422140 -0.000327446 -0.000409305 59 1 -0.000194275 0.000198642 0.000149279 60 8 0.000036421 -0.000315468 0.000152549 61 1 -0.000226016 0.000110824 -0.000144428 62 6 -0.001617008 0.000228210 -0.000470137 63 8 0.000239692 0.000003588 0.000001479 64 8 0.000651271 -0.000038574 0.000399754 65 6 0.000145931 0.000147904 0.000037756 66 1 -0.000048592 -0.000093937 0.000019817 67 1 0.000011253 -0.000054122 -0.000017523 68 1 0.000042893 0.000005655 -0.000134200 69 6 0.000016443 -0.000115624 -0.000046922 70 6 0.000060253 0.000137378 -0.000288373 71 6 -0.000245606 -0.000464415 0.000586337 72 6 0.000282341 -0.000007506 -0.000046358 73 6 0.000214787 0.000009312 0.000371014 74 1 -0.000188153 0.000113109 0.000205136 75 1 0.000106262 0.000085749 -0.000140477 76 1 -0.000118613 0.000137697 -0.000166086 77 1 0.000000602 -0.000070163 -0.000253596 78 1 -0.000086241 0.000154269 0.000206384 79 8 0.000090226 0.000300458 0.000270872 80 8 -0.000039279 -0.000133829 0.000492904 81 1 0.000070014 0.000210820 0.000082599 82 8 0.000908254 0.000277671 -0.001198063 83 1 -0.000537670 -0.000296751 0.000232046 84 8 0.000137421 -0.000050721 0.000411622 85 1 -0.000095586 0.000257490 0.000035190 86 6 -0.001092554 -0.000105431 -0.000094886 87 8 0.000421520 -0.000157913 -0.000303437 88 8 0.000381336 0.000502475 0.000219752 89 1 -0.000253156 0.000021337 0.000043574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001617008 RMS 0.000271023 Leave Link 716 at Sat Mar 29 15:58:06 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 0.001094757 RMS 0.000190062 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 = .19006D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 DE= -1.16D-04 DEPred=-1.80D-04 R= 6.46D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 1.1554D+00 3.9539D-01 Trust test= 6.46D-01 RLast= 1.32D-01 DXMaxT set to 6.87D-01 ITU= 1 1 -1 -1 1 1 1 1 1 1 0 0 0 0 -1 1 0 -1 0 0 ITU= 1 0 -1 1 0 1 0 Eigenvalues --- 0.00128 0.00330 0.00446 0.00523 0.00540 Eigenvalues --- 0.00547 0.00550 0.00584 0.00613 0.00687 Eigenvalues --- 0.00746 0.00919 0.01012 0.01086 0.01171 Eigenvalues --- 0.01196 0.01256 0.01280 0.01353 0.01373 Eigenvalues --- 0.01395 0.01413 0.01466 0.01510 0.01530 Eigenvalues --- 0.01544 0.01566 0.01575 0.01595 0.01734 Eigenvalues --- 0.01807 0.01868 0.01990 0.02103 0.02209 Eigenvalues --- 0.02293 0.02303 0.02393 0.02513 0.02944 Eigenvalues --- 0.03028 0.03077 0.03318 0.03532 0.03689 Eigenvalues --- 0.03917 0.04091 0.04216 0.04369 0.04410 Eigenvalues --- 0.04461 0.04499 0.04580 0.04729 0.04749 Eigenvalues --- 0.04800 0.04894 0.04923 0.04942 0.04977 Eigenvalues --- 0.05071 0.05115 0.05141 0.05329 0.05373 Eigenvalues --- 0.05407 0.05558 0.05580 0.05722 0.05828 Eigenvalues --- 0.05912 0.05921 0.06111 0.06252 0.06413 Eigenvalues --- 0.06441 0.06523 0.06680 0.06728 0.06786 Eigenvalues --- 0.06927 0.06971 0.07034 0.07252 0.07287 Eigenvalues --- 0.07328 0.07401 0.07496 0.07612 0.07779 Eigenvalues --- 0.08087 0.08433 0.08677 0.08821 0.09422 Eigenvalues --- 0.09589 0.09720 0.09816 0.10157 0.10234 Eigenvalues --- 0.10337 0.10634 0.10690 0.10804 0.10841 Eigenvalues --- 0.11472 0.11813 0.12045 0.12174 0.12838 Eigenvalues --- 0.13211 0.14748 0.15134 0.15648 0.15766 Eigenvalues --- 0.15820 0.15936 0.15962 0.15988 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16007 Eigenvalues --- 0.16011 0.16026 0.16053 0.16094 0.16137 Eigenvalues --- 0.16239 0.16503 0.16660 0.16738 0.17072 Eigenvalues --- 0.17243 0.17612 0.17738 0.18545 0.18688 Eigenvalues --- 0.18964 0.19439 0.19514 0.19683 0.19948 Eigenvalues --- 0.20248 0.20817 0.21025 0.21293 0.21636 Eigenvalues --- 0.22291 0.22899 0.23620 0.23984 0.24266 Eigenvalues --- 0.24448 0.24877 0.24982 0.25006 0.25044 Eigenvalues --- 0.25114 0.25201 0.25337 0.25632 0.25671 Eigenvalues --- 0.26289 0.26500 0.26665 0.26979 0.27116 Eigenvalues --- 0.27409 0.27517 0.27692 0.27851 0.27922 Eigenvalues --- 0.28099 0.29447 0.29764 0.30246 0.30474 Eigenvalues --- 0.30512 0.30598 0.30707 0.30726 0.30739 Eigenvalues --- 0.30789 0.30796 0.30931 0.30969 0.30981 Eigenvalues --- 0.31073 0.31083 0.31129 0.31159 0.31168 Eigenvalues --- 0.31242 0.31472 0.31501 0.31581 0.31623 Eigenvalues --- 0.31732 0.31780 0.31875 0.31911 0.31937 Eigenvalues --- 0.31946 0.31988 0.32295 0.32973 0.33468 Eigenvalues --- 0.33516 0.33966 0.35193 0.36597 0.37106 Eigenvalues --- 0.38182 0.38973 0.39679 0.40552 0.40713 Eigenvalues --- 0.40828 0.40959 0.41120 0.41784 0.42083 Eigenvalues --- 0.42204 0.42295 0.42466 0.42757 0.43056 Eigenvalues --- 0.43372 0.43634 0.43785 0.44092 0.44457 Eigenvalues --- 0.44663 0.45112 0.46188 0.46470 0.46975 Eigenvalues --- 0.52164 0.52329 0.52568 0.52899 0.53144 Eigenvalues --- 0.53326 0.53594 0.53663 0.53728 0.53749 Eigenvalues --- 0.53925 0.54022 0.54114 0.54387 0.54415 Eigenvalues --- 0.59549 0.76280 0.89283 0.89624 0.90066 Eigenvalues --- 0.90353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.93311304D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -5.58D-05 SmlDif= 1.00D-05 RMS Error= 0.5198284455D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.71389 0.23031 -0.01404 0.01588 0.05396 Iteration 1 RMS(Cart)= 0.01291807 RMS(Int)= 0.00006885 Iteration 2 RMS(Cart)= 0.00009650 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000484 ITry= 1 IFail=0 DXMaxC= 7.06D-02 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53908 0.00003 0.00012 -0.00011 0.00000 2.53908 R2 2.59035 -0.00021 -0.00012 -0.00015 -0.00027 2.59008 R3 2.85321 -0.00013 -0.00001 -0.00013 -0.00014 2.85307 R4 2.88949 0.00000 0.00000 -0.00002 -0.00002 2.88947 R5 2.07036 -0.00020 -0.00013 -0.00029 -0.00042 2.06993 R6 2.77344 -0.00029 -0.00072 0.00074 0.00002 2.77346 R7 2.60811 0.00005 0.00019 -0.00050 -0.00032 2.60779 R8 2.90885 -0.00011 -0.00013 -0.00019 -0.00032 2.90853 R9 2.06496 -0.00011 -0.00010 -0.00033 -0.00043 2.06453 R10 2.67085 0.00008 0.00003 0.00008 0.00011 2.67096 R11 2.84403 0.00003 0.00011 0.00013 0.00025 2.84428 R12 2.07869 -0.00010 -0.00008 -0.00022 -0.00030 2.07838 R13 2.70939 -0.00002 -0.00004 0.00011 0.00007 2.70945 R14 2.05057 -0.00005 -0.00005 -0.00012 -0.00017 2.05040 R15 2.72350 0.00014 0.00004 0.00004 0.00008 2.72358 R16 1.83521 0.00001 0.00002 -0.00005 -0.00003 1.83518 R17 1.83313 0.00003 0.00000 0.00006 0.00006 1.83319 R18 2.54262 -0.00042 -0.00019 -0.00030 -0.00049 2.54213 R19 2.28865 -0.00020 -0.00005 -0.00029 -0.00034 2.28831 R20 2.72468 -0.00020 0.00012 -0.00076 -0.00064 2.72404 R21 2.06784 -0.00009 -0.00014 0.00017 0.00002 2.06787 R22 2.06214 -0.00006 -0.00005 -0.00039 -0.00043 2.06171 R23 2.06375 -0.00008 -0.00003 -0.00042 -0.00045 2.06330 R24 2.89473 0.00011 -0.00015 0.00026 0.00011 2.89483 R25 2.08144 -0.00007 -0.00001 -0.00035 -0.00036 2.08108 R26 2.69799 -0.00002 0.00016 -0.00044 -0.00028 2.69770 R27 2.87936 0.00007 -0.00004 0.00031 0.00027 2.87963 R28 2.91495 -0.00028 0.00030 -0.00128 -0.00098 2.91397 R29 2.07397 -0.00005 -0.00001 -0.00031 -0.00032 2.07365 R30 2.66581 -0.00019 -0.00005 0.00000 -0.00005 2.66577 R31 2.66767 -0.00036 -0.00069 0.00094 0.00025 2.66792 R32 2.90601 -0.00008 0.00006 -0.00034 -0.00029 2.90572 R33 2.07956 -0.00008 -0.00016 0.00002 -0.00013 2.07943 R34 2.67662 -0.00013 0.00011 -0.00055 -0.00044 2.67618 R35 2.91078 -0.00009 -0.00019 -0.00024 -0.00043 2.91035 R36 2.06990 -0.00014 -0.00019 -0.00008 -0.00027 2.06963 R37 2.67185 -0.00029 0.00015 -0.00079 -0.00064 2.67121 R38 2.06835 -0.00006 -0.00008 -0.00018 -0.00025 2.06809 R39 2.69186 -0.00027 -0.00026 -0.00001 -0.00027 2.69159 R40 1.83955 0.00000 0.00002 -0.00006 -0.00004 1.83951 R41 1.84020 -0.00012 -0.00003 -0.00004 -0.00007 1.84012 R42 2.52818 -0.00013 -0.00002 -0.00026 -0.00028 2.52789 R43 2.29553 -0.00014 -0.00003 -0.00016 -0.00019 2.29534 R44 2.72226 0.00006 0.00007 0.00000 0.00006 2.72232 R45 2.06560 -0.00009 -0.00006 -0.00021 -0.00027 2.06533 R46 2.06505 -0.00009 -0.00006 -0.00023 -0.00029 2.06476 R47 2.05960 -0.00010 -0.00007 -0.00026 -0.00033 2.05928 R48 2.93216 -0.00011 0.00024 -0.00114 -0.00090 2.93126 R49 2.06976 -0.00018 -0.00026 -0.00001 -0.00027 2.06949 R50 2.71547 0.00007 0.00061 -0.00147 -0.00087 2.71460 R51 2.87466 0.00030 -0.00018 0.00136 0.00119 2.87585 R52 2.93914 -0.00020 0.00066 -0.00241 -0.00176 2.93739 R53 2.06607 -0.00013 -0.00013 -0.00016 -0.00029 2.06578 R54 2.70747 -0.00001 -0.00005 -0.00020 -0.00025 2.70723 R55 2.65077 0.00012 -0.00008 0.00016 0.00008 2.65085 R56 2.90205 0.00022 0.00050 -0.00070 -0.00019 2.90185 R57 2.07580 -0.00014 -0.00007 -0.00029 -0.00036 2.07544 R58 2.66786 0.00029 -0.00007 0.00080 0.00073 2.66858 R59 2.93581 0.00011 0.00014 0.00033 0.00047 2.93628 R60 2.06501 -0.00016 -0.00017 -0.00024 -0.00041 2.06460 R61 2.69105 0.00013 -0.00021 0.00068 0.00047 2.69152 R62 2.06702 -0.00003 -0.00007 -0.00010 -0.00016 2.06686 R63 2.70088 0.00031 0.00036 -0.00085 -0.00049 2.70039 R64 1.84254 -0.00026 0.00013 -0.00050 -0.00037 1.84216 R65 1.83636 -0.00007 0.00014 -0.00040 -0.00026 1.83610 R66 2.51398 -0.00004 0.00006 -0.00039 -0.00033 2.51365 R67 2.30103 -0.00053 -0.00013 -0.00028 -0.00042 2.30061 R68 2.73721 -0.00008 -0.00016 0.00046 0.00030 2.73751 R69 2.06412 -0.00010 -0.00005 -0.00030 -0.00036 2.06377 R70 2.06397 -0.00001 0.00003 -0.00024 -0.00021 2.06376 R71 2.05918 -0.00012 -0.00008 -0.00028 -0.00035 2.05882 R72 2.92349 -0.00054 -0.00014 -0.00063 -0.00078 2.92271 R73 2.07177 -0.00006 -0.00012 -0.00018 -0.00029 2.07148 R74 2.70216 0.00025 0.00003 0.00041 0.00044 2.70259 R75 2.92239 0.00009 0.00046 -0.00065 -0.00019 2.92220 R76 2.91693 -0.00074 -0.00120 0.00209 0.00089 2.91782 R77 2.07157 -0.00013 -0.00003 -0.00034 -0.00037 2.07120 R78 2.75546 -0.00020 -0.00009 0.00047 0.00038 2.75584 R79 2.59352 -0.00012 -0.00033 0.00048 0.00015 2.59368 R80 2.91290 0.00005 0.00076 -0.00261 -0.00186 2.91105 R81 2.07784 -0.00001 0.00002 -0.00025 -0.00023 2.07762 R82 2.68765 -0.00027 0.00054 -0.00187 -0.00133 2.68631 R83 2.90019 0.00060 0.00058 -0.00065 -0.00006 2.90012 R84 2.07161 -0.00021 -0.00019 -0.00027 -0.00046 2.07115 R85 2.67293 0.00030 0.00015 0.00043 0.00058 2.67351 R86 2.07117 -0.00010 -0.00009 -0.00022 -0.00031 2.07086 R87 1.84370 0.00019 -0.00010 0.00072 0.00062 1.84432 R88 1.83302 0.00038 0.00008 0.00021 0.00029 1.83331 R89 1.84981 0.00010 0.00000 0.00019 0.00019 1.85000 R90 2.52730 0.00025 -0.00045 0.00130 0.00085 2.52814 R91 2.28902 -0.00065 0.00005 -0.00077 -0.00072 2.28830 R92 1.85911 -0.00012 0.00006 -0.00028 -0.00022 1.85889 A1 2.15626 0.00015 0.00001 0.00034 0.00035 2.15661 A2 2.10299 0.00023 0.00014 0.00032 0.00046 2.10346 A3 2.02233 -0.00038 -0.00016 -0.00061 -0.00078 2.02156 A4 1.92659 -0.00005 -0.00016 0.00013 -0.00003 1.92655 A5 1.89968 -0.00001 -0.00018 0.00000 -0.00017 1.89951 A6 1.92614 0.00003 0.00002 0.00045 0.00046 1.92660 A7 1.87676 0.00009 0.00049 -0.00087 -0.00038 1.87639 A8 1.96551 -0.00002 -0.00014 -0.00027 -0.00040 1.96511 A9 1.86648 -0.00003 -0.00001 0.00054 0.00052 1.86701 A10 1.89064 0.00005 -0.00043 0.00051 0.00008 1.89073 A11 1.89403 -0.00005 0.00017 -0.00037 -0.00021 1.89382 A12 1.96139 0.00005 0.00000 0.00059 0.00059 1.96199 A13 1.89878 -0.00002 0.00016 -0.00008 0.00008 1.89886 A14 1.95271 -0.00008 0.00001 -0.00052 -0.00051 1.95220 A15 1.86460 0.00004 0.00011 -0.00016 -0.00005 1.86455 A16 1.92520 -0.00006 -0.00025 -0.00024 -0.00048 1.92472 A17 1.87437 -0.00002 0.00011 -0.00046 -0.00035 1.87401 A18 1.85944 0.00002 0.00003 -0.00002 0.00001 1.85945 A19 1.91164 0.00005 0.00009 0.00013 0.00022 1.91186 A20 1.96530 0.00001 0.00000 0.00036 0.00035 1.96565 A21 1.92525 0.00000 0.00003 0.00018 0.00021 1.92546 A22 2.13207 -0.00013 -0.00011 -0.00002 -0.00013 2.13195 A23 2.05390 0.00006 -0.00012 0.00017 0.00005 2.05395 A24 2.09676 0.00007 0.00022 -0.00017 0.00005 2.09681 A25 2.01532 -0.00003 -0.00034 0.00020 -0.00014 2.01518 A26 2.05921 0.00034 0.00003 0.00050 0.00052 2.05973 A27 1.88393 -0.00006 -0.00012 -0.00015 -0.00027 1.88367 A28 1.88704 0.00003 0.00007 -0.00008 0.00000 1.88704 A29 2.09432 -0.00052 -0.00040 -0.00036 -0.00081 2.09351 A30 2.09867 0.00021 0.00017 0.00032 0.00043 2.09911 A31 2.08984 0.00032 0.00031 0.00046 0.00071 2.09056 A32 2.15682 -0.00042 -0.00050 0.00083 0.00033 2.15715 A33 1.94309 0.00003 0.00014 -0.00062 -0.00048 1.94261 A34 1.93254 -0.00011 -0.00048 0.00156 0.00108 1.93362 A35 1.82982 0.00011 0.00020 -0.00022 -0.00002 1.82980 A36 1.92568 -0.00006 -0.00010 -0.00020 -0.00030 1.92537 A37 1.90494 -0.00003 0.00000 -0.00002 -0.00003 1.90491 A38 1.92557 0.00006 0.00026 -0.00052 -0.00025 1.92531 A39 1.89531 -0.00005 -0.00026 0.00070 0.00044 1.89575 A40 1.93962 -0.00001 -0.00054 0.00042 -0.00012 1.93950 A41 1.95270 0.00019 0.00038 -0.00003 0.00035 1.95305 A42 1.90807 0.00002 0.00033 -0.00097 -0.00064 1.90743 A43 1.85601 -0.00006 0.00002 -0.00016 -0.00014 1.85587 A44 1.90982 -0.00010 0.00010 -0.00001 0.00009 1.90991 A45 1.92761 0.00006 -0.00007 0.00039 0.00032 1.92793 A46 1.95592 0.00005 0.00047 -0.00059 -0.00012 1.95580 A47 1.88501 -0.00042 -0.00054 -0.00150 -0.00204 1.88297 A48 1.82517 0.00004 0.00014 0.00105 0.00119 1.82635 A49 1.91519 0.00012 -0.00020 0.00143 0.00123 1.91642 A50 1.95486 0.00017 0.00022 -0.00063 -0.00041 1.95446 A51 1.92537 0.00014 -0.00003 0.00000 -0.00002 1.92535 A52 1.85504 -0.00006 0.00017 -0.00060 -0.00044 1.85460 A53 1.96063 -0.00008 -0.00016 -0.00029 -0.00044 1.96018 A54 1.88804 -0.00001 0.00022 0.00012 0.00034 1.88838 A55 1.90049 -0.00011 -0.00023 -0.00070 -0.00093 1.89956 A56 1.93285 0.00012 0.00005 0.00151 0.00156 1.93440 A57 1.91793 -0.00011 0.00004 -0.00080 -0.00075 1.91718 A58 1.88209 0.00001 -0.00011 -0.00029 -0.00040 1.88169 A59 1.96584 0.00012 0.00030 0.00037 0.00067 1.96651 A60 1.89901 0.00007 0.00022 -0.00031 -0.00009 1.89892 A61 1.94558 0.00001 -0.00032 0.00125 0.00093 1.94650 A62 1.85007 -0.00010 -0.00013 -0.00028 -0.00040 1.84967 A63 1.90470 -0.00007 0.00019 -0.00126 -0.00107 1.90363 A64 1.88599 -0.00003 -0.00039 0.00032 -0.00007 1.88592 A65 1.91917 0.00016 0.00048 0.00069 0.00117 1.92034 A66 1.91943 -0.00003 -0.00042 -0.00070 -0.00112 1.91832 A67 1.91584 -0.00001 0.00031 -0.00004 0.00027 1.91610 A68 1.91844 -0.00002 -0.00018 0.00098 0.00080 1.91924 A69 1.97171 0.00003 0.00013 -0.00017 -0.00004 1.97167 A70 2.03409 -0.00012 0.00005 -0.00005 0.00000 2.03409 A71 1.90749 0.00000 0.00008 0.00009 0.00017 1.90766 A72 1.87453 -0.00017 -0.00038 -0.00004 -0.00041 1.87412 A73 1.96335 -0.00008 0.00012 -0.00053 -0.00041 1.96294 A74 2.14770 0.00008 0.00003 -0.00005 -0.00001 2.14769 A75 2.17031 0.00001 -0.00009 0.00057 0.00048 2.17080 A76 2.01286 -0.00002 -0.00006 0.00004 -0.00002 2.01284 A77 1.92695 -0.00002 0.00000 -0.00012 -0.00012 1.92683 A78 1.92578 0.00003 -0.00001 0.00018 0.00017 1.92596 A79 1.83845 0.00003 0.00003 0.00023 0.00026 1.83870 A80 1.90512 -0.00002 -0.00001 -0.00013 -0.00014 1.90498 A81 1.93398 -0.00001 0.00002 -0.00013 -0.00011 1.93387 A82 1.93309 -0.00002 -0.00003 -0.00001 -0.00004 1.93305 A83 1.90091 -0.00008 0.00031 -0.00102 -0.00072 1.90019 A84 1.91590 0.00002 -0.00004 0.00038 0.00034 1.91624 A85 1.90998 -0.00003 -0.00065 0.00060 -0.00005 1.90993 A86 1.90919 -0.00006 -0.00010 0.00009 -0.00002 1.90917 A87 1.88593 -0.00001 0.00018 -0.00128 -0.00110 1.88484 A88 1.94129 0.00014 0.00031 0.00117 0.00148 1.94277 A89 1.93659 0.00001 0.00033 -0.00101 -0.00068 1.93591 A90 1.95721 -0.00007 -0.00034 0.00138 0.00105 1.95826 A91 1.89870 -0.00049 0.00009 -0.00313 -0.00304 1.89565 A92 1.81779 0.00008 0.00011 0.00122 0.00133 1.81912 A93 1.93327 0.00010 -0.00004 -0.00037 -0.00042 1.93285 A94 1.91978 0.00042 -0.00016 0.00214 0.00198 1.92176 A95 1.89853 0.00011 0.00092 -0.00063 0.00030 1.89884 A96 1.87723 0.00005 -0.00002 0.00011 0.00008 1.87731 A97 1.96224 -0.00016 -0.00005 -0.00077 -0.00082 1.96142 A98 1.89892 -0.00004 -0.00019 0.00040 0.00022 1.89913 A99 1.88357 0.00015 -0.00027 0.00124 0.00096 1.88454 A100 1.94223 -0.00009 -0.00036 -0.00034 -0.00071 1.94152 A101 1.91573 0.00002 0.00021 0.00026 0.00049 1.91622 A102 1.91308 0.00003 -0.00070 0.00099 0.00029 1.91337 A103 1.91598 0.00002 0.00146 -0.00253 -0.00107 1.91491 A104 1.90500 0.00003 -0.00026 0.00067 0.00040 1.90540 A105 1.95908 0.00000 0.00004 -0.00001 0.00004 1.95912 A106 1.85375 -0.00010 -0.00084 0.00069 -0.00015 1.85360 A107 1.88611 0.00006 -0.00040 -0.00080 -0.00120 1.88491 A108 1.92965 -0.00011 0.00025 -0.00077 -0.00053 1.92913 A109 1.92626 0.00002 0.00015 0.00000 0.00015 1.92641 A110 1.91508 0.00002 0.00018 0.00032 0.00052 1.91560 A111 1.89690 -0.00011 -0.00016 0.00006 -0.00011 1.89679 A112 1.90943 0.00010 -0.00003 0.00118 0.00114 1.91057 A113 1.94992 0.00022 -0.00041 0.00124 0.00083 1.95075 A114 2.04986 0.00051 0.00075 -0.00150 -0.00075 2.04911 A115 1.86651 -0.00017 0.00052 -0.00159 -0.00107 1.86543 A116 1.87324 -0.00009 -0.00061 0.00163 0.00102 1.87426 A117 1.98484 -0.00018 -0.00007 0.00031 0.00025 1.98509 A118 2.11144 0.00031 -0.00003 0.00053 0.00050 2.11194 A119 2.18667 -0.00012 0.00015 -0.00076 -0.00061 2.18606 A120 2.02147 -0.00017 -0.00041 -0.00003 -0.00044 2.02103 A121 1.92586 -0.00004 -0.00003 -0.00024 -0.00027 1.92558 A122 1.90417 -0.00007 -0.00010 -0.00023 -0.00033 1.90384 A123 1.83435 0.00000 0.00012 0.00003 0.00016 1.83451 A124 1.92370 0.00003 -0.00035 0.00073 0.00038 1.92408 A125 1.93637 0.00001 0.00005 -0.00004 0.00001 1.93639 A126 1.93743 0.00007 0.00032 -0.00029 0.00002 1.93745 A127 1.88747 -0.00007 -0.00044 -0.00080 -0.00124 1.88623 A128 1.97734 0.00026 0.00042 -0.00006 0.00036 1.97770 A129 1.97354 -0.00079 -0.00063 -0.00060 -0.00123 1.97232 A130 1.83288 -0.00019 -0.00010 0.00044 0.00034 1.83322 A131 1.86258 0.00040 0.00017 0.00120 0.00137 1.86395 A132 1.92054 0.00044 0.00057 -0.00004 0.00053 1.92108 A133 1.92216 -0.00006 -0.00010 -0.00092 -0.00102 1.92114 A134 1.90448 -0.00014 -0.00052 0.00126 0.00073 1.90521 A135 1.97636 -0.00033 -0.00057 0.00081 0.00024 1.97660 A136 1.88107 0.00013 0.00065 -0.00140 -0.00075 1.88033 A137 1.88648 0.00026 0.00075 -0.00060 0.00015 1.88663 A138 1.89073 0.00018 -0.00014 0.00075 0.00062 1.89134 A139 1.94698 0.00024 0.00060 -0.00059 0.00000 1.94698 A140 1.88839 0.00000 -0.00059 0.00151 0.00092 1.88932 A141 1.87191 -0.00064 -0.00165 -0.00012 -0.00177 1.87014 A142 1.90277 -0.00004 0.00016 0.00122 0.00138 1.90415 A143 1.93034 0.00040 0.00162 -0.00228 -0.00066 1.92968 A144 1.92297 0.00003 -0.00021 0.00032 0.00011 1.92307 A145 1.93526 0.00000 0.00110 -0.00205 -0.00094 1.93432 A146 1.86504 0.00001 -0.00091 0.00066 -0.00026 1.86478 A147 1.94530 -0.00017 0.00054 -0.00171 -0.00117 1.94413 A148 1.87466 -0.00015 -0.00025 -0.00057 -0.00083 1.87383 A149 1.98717 0.00040 -0.00026 0.00330 0.00303 1.99020 A150 1.84869 -0.00012 -0.00040 0.00042 0.00003 1.84872 A151 1.89912 -0.00071 -0.00066 -0.00176 -0.00242 1.89670 A152 1.93726 0.00109 0.00084 0.00235 0.00319 1.94045 A153 1.90582 -0.00024 -0.00029 -0.00054 -0.00083 1.90499 A154 1.89819 -0.00037 0.00076 -0.00244 -0.00167 1.89652 A155 1.90848 0.00017 -0.00075 0.00106 0.00031 1.90879 A156 1.91472 0.00004 0.00007 0.00129 0.00135 1.91607 A157 1.97845 0.00007 0.00001 0.00049 0.00048 1.97894 A158 1.86122 0.00021 0.00004 0.00143 0.00147 1.86269 A159 1.88259 -0.00097 0.00073 -0.00670 -0.00596 1.87663 A160 1.89083 0.00022 0.00058 -0.00091 -0.00033 1.89050 A161 1.97829 0.00024 0.00034 -0.00058 -0.00024 1.97805 A162 2.16027 -0.00031 -0.00015 -0.00054 -0.00070 2.15957 A163 2.14438 0.00007 -0.00023 0.00101 0.00078 2.14517 A164 1.86401 -0.00027 -0.00085 0.00057 -0.00028 1.86373 D1 0.00195 -0.00003 -0.00063 -0.00019 -0.00082 0.00114 D2 -3.10737 0.00000 -0.00010 0.00036 0.00026 -3.10711 D3 3.08028 -0.00003 -0.00072 0.00071 -0.00001 3.08028 D4 -0.02904 0.00000 -0.00019 0.00126 0.00107 -0.02797 D5 -0.30896 0.00002 -0.00007 0.00125 0.00118 -0.30778 D6 2.89322 0.00000 0.00001 0.00036 0.00037 2.89358 D7 2.65705 -0.00029 0.00286 -0.01702 -0.01416 2.64289 D8 -0.51317 0.00040 0.00852 0.00002 0.00854 -0.50463 D9 -0.54314 -0.00028 0.00278 -0.01615 -0.01338 -0.55652 D10 2.56983 0.00041 0.00843 0.00089 0.00933 2.57915 D11 0.94741 0.00000 -0.00096 -0.00034 -0.00130 0.94610 D12 -1.11136 0.00003 -0.00102 -0.00032 -0.00133 -1.11269 D13 3.11376 -0.00002 -0.00126 -0.00024 -0.00149 3.11227 D14 -1.10856 -0.00007 -0.00135 0.00064 -0.00072 -1.10928 D15 3.11586 -0.00005 -0.00141 0.00066 -0.00075 3.11511 D16 1.05779 -0.00010 -0.00165 0.00074 -0.00091 1.05688 D17 3.13138 -0.00004 -0.00124 -0.00027 -0.00151 3.12987 D18 1.07262 -0.00002 -0.00130 -0.00025 -0.00154 1.07108 D19 -0.98545 -0.00007 -0.00154 -0.00017 -0.00171 -0.98715 D20 0.86221 -0.00002 0.00104 -0.00164 -0.00060 0.86161 D21 -1.22503 -0.00001 0.00106 -0.00131 -0.00025 -1.22527 D22 2.94309 -0.00001 0.00096 -0.00081 0.00015 2.94324 D23 -2.81232 0.00012 0.00127 0.00099 0.00227 -2.81005 D24 -0.65066 0.00006 0.00097 0.00131 0.00228 -0.64838 D25 1.40717 0.00014 0.00149 0.00043 0.00192 1.40909 D26 0.80211 0.00002 0.00046 0.00045 0.00091 0.80302 D27 2.88434 0.00003 0.00048 0.00020 0.00069 2.88503 D28 -1.33601 0.00004 0.00059 0.00017 0.00076 -1.33525 D29 2.85784 -0.00002 0.00051 0.00025 0.00076 2.85860 D30 -1.34312 -0.00001 0.00054 0.00000 0.00053 -1.34258 D31 0.71972 0.00000 0.00064 -0.00004 0.00061 0.72032 D32 -1.36943 -0.00002 0.00076 -0.00031 0.00044 -1.36898 D33 0.71280 -0.00001 0.00078 -0.00056 0.00022 0.71302 D34 2.77564 -0.00001 0.00089 -0.00059 0.00029 2.77593 D35 -0.90643 0.00001 -0.00155 0.00493 0.00338 -0.90305 D36 1.22510 0.00006 -0.00210 0.00564 0.00354 1.22865 D37 -2.98183 0.00002 -0.00182 0.00514 0.00332 -2.97851 D38 -0.27351 0.00000 0.00030 -0.00051 -0.00021 -0.27372 D39 2.83504 -0.00003 -0.00025 -0.00106 -0.00131 2.83373 D40 -2.33296 0.00003 0.00026 0.00012 0.00038 -2.33258 D41 0.77559 0.00000 -0.00029 -0.00043 -0.00072 0.77487 D42 1.80116 -0.00001 0.00016 -0.00046 -0.00030 1.80086 D43 -1.37347 -0.00004 -0.00038 -0.00102 -0.00140 -1.37488 D44 2.85007 0.00002 -0.00192 0.00594 0.00402 2.85409 D45 0.73739 0.00008 -0.00163 0.00603 0.00440 0.74179 D46 -1.40406 0.00001 -0.00176 0.00547 0.00371 -1.40034 D47 2.08968 0.00010 -0.00115 0.00540 0.00425 2.09394 D48 -2.10667 0.00001 -0.00177 0.00402 0.00226 -2.10441 D49 -0.01267 0.00006 -0.00194 0.00581 0.00387 -0.00880 D50 -0.37101 0.00046 -0.00188 0.02445 0.02257 -0.34844 D51 2.79906 -0.00023 -0.00751 0.00750 -0.00001 2.79905 D52 -0.56189 -0.00002 0.00278 -0.01086 -0.00807 -0.56996 D53 1.58722 -0.00015 0.00241 -0.01044 -0.00803 1.57919 D54 -2.61938 -0.00007 0.00260 -0.01038 -0.00779 -2.62717 D55 -3.10961 -0.00013 -0.00240 -0.00143 -0.00383 -3.11344 D56 1.10757 -0.00004 -0.00179 -0.00065 -0.00244 1.10512 D57 -1.00521 0.00002 -0.00151 -0.00138 -0.00289 -1.00810 D58 1.07417 -0.00012 -0.00231 -0.00093 -0.00324 1.07092 D59 -0.99184 -0.00003 -0.00170 -0.00016 -0.00186 -0.99370 D60 -3.10462 0.00003 -0.00141 -0.00089 -0.00231 -3.10693 D61 -1.06643 -0.00012 -0.00232 -0.00121 -0.00352 -1.06995 D62 -3.13244 -0.00003 -0.00171 -0.00043 -0.00214 -3.13457 D63 1.03797 0.00002 -0.00142 -0.00116 -0.00259 1.03538 D64 1.05814 -0.00011 0.00058 -0.00041 0.00017 1.05832 D65 -1.03370 -0.00006 0.00103 -0.00091 0.00012 -1.03358 D66 -3.05989 0.00006 0.00076 -0.00016 0.00060 -3.05929 D67 2.73620 -0.00003 -0.00098 -0.00138 -0.00236 2.73383 D68 -0.46775 -0.00002 0.00029 -0.00159 -0.00130 -0.46906 D69 -1.48029 -0.00002 -0.00108 -0.00065 -0.00173 -1.48201 D70 1.59895 -0.00001 0.00019 -0.00086 -0.00067 1.59828 D71 0.57873 -0.00008 -0.00062 -0.00189 -0.00251 0.57622 D72 -2.62522 -0.00007 0.00065 -0.00210 -0.00145 -2.62667 D73 2.97401 0.00008 -0.00115 0.00311 0.00195 2.97597 D74 0.93117 0.00005 -0.00149 0.00330 0.00181 0.93298 D75 -1.18526 -0.00002 -0.00157 0.00201 0.00044 -1.18482 D76 0.94663 -0.00004 -0.00157 0.00192 0.00035 0.94698 D77 -1.09621 -0.00007 -0.00191 0.00212 0.00020 -1.09601 D78 3.07055 -0.00014 -0.00199 0.00083 -0.00117 3.06938 D79 -1.21476 0.00001 -0.00178 0.00416 0.00238 -1.21239 D80 3.02558 -0.00003 -0.00212 0.00435 0.00223 3.02781 D81 0.90915 -0.00009 -0.00220 0.00306 0.00087 0.91001 D82 -1.03401 0.00015 0.00095 -0.00014 0.00081 -1.03320 D83 -3.12244 0.00003 0.00070 -0.00094 -0.00024 -3.12268 D84 1.08777 -0.00023 0.00074 -0.00296 -0.00222 1.08555 D85 -2.78032 0.00004 0.00299 -0.00548 -0.00248 -2.78280 D86 -0.67812 -0.00007 0.00246 -0.00507 -0.00261 -0.68073 D87 1.34083 0.00016 0.00264 -0.00327 -0.00063 1.34020 D88 -0.89373 -0.00004 0.00035 -0.00255 -0.00219 -0.89592 D89 1.17375 -0.00001 0.00057 -0.00354 -0.00296 1.17079 D90 -3.07423 -0.00006 0.00052 -0.00385 -0.00332 -3.07755 D91 1.12854 -0.00004 0.00066 -0.00320 -0.00254 1.12601 D92 -3.08717 -0.00001 0.00088 -0.00419 -0.00330 -3.09047 D93 -1.05196 -0.00006 0.00083 -0.00450 -0.00367 -1.05562 D94 -3.05288 0.00004 0.00072 -0.00172 -0.00100 -3.05388 D95 -0.98540 0.00007 0.00094 -0.00271 -0.00177 -0.98717 D96 1.04981 0.00002 0.00089 -0.00302 -0.00213 1.04768 D97 0.53903 -0.00002 -0.00244 0.00628 0.00384 0.54287 D98 2.67707 0.00003 -0.00274 0.00560 0.00286 2.67993 D99 -1.53219 0.00002 -0.00258 0.00621 0.00363 -1.52856 D100 -1.15571 0.00015 0.00163 0.00286 0.00449 -1.15123 D101 0.92179 0.00003 0.00138 0.00113 0.00251 0.92430 D102 3.03301 -0.00002 0.00139 0.00125 0.00264 3.03565 D103 3.07046 0.00015 0.00161 0.00385 0.00546 3.07592 D104 -1.13522 0.00003 0.00136 0.00212 0.00348 -1.13174 D105 0.97600 -0.00002 0.00137 0.00224 0.00361 0.97961 D106 1.03639 0.00023 0.00182 0.00366 0.00547 1.04186 D107 3.11390 0.00011 0.00157 0.00193 0.00350 3.11739 D108 -1.05807 0.00006 0.00158 0.00205 0.00362 -1.05445 D109 1.36498 0.00003 -0.00038 0.00094 0.00056 1.36554 D110 -0.80033 0.00007 -0.00042 0.00075 0.00033 -0.80000 D111 -2.86400 0.00004 -0.00043 0.00062 0.00019 -2.86381 D112 2.32287 -0.00003 -0.00085 0.00105 0.00019 2.32305 D113 -1.86415 -0.00002 -0.00073 0.00049 -0.00024 -1.86439 D114 0.25081 0.00005 -0.00051 0.00146 0.00095 0.25176 D115 3.10118 0.00001 0.00060 -0.00041 0.00019 3.10137 D116 0.02289 -0.00001 -0.00069 -0.00017 -0.00086 0.02203 D117 -1.06743 0.00000 0.00047 -0.00118 -0.00071 -1.06814 D118 1.04004 -0.00001 0.00045 -0.00131 -0.00086 1.03919 D119 3.12706 0.00000 0.00043 -0.00110 -0.00067 3.12640 D120 -2.58543 -0.00003 0.00025 -0.00457 -0.00432 -2.58975 D121 1.59246 0.00004 0.00008 -0.00334 -0.00325 1.58921 D122 -0.49479 -0.00003 0.00011 -0.00499 -0.00489 -0.49967 D123 1.60788 0.00007 0.00021 -0.00427 -0.00406 1.60382 D124 -0.49742 0.00015 0.00005 -0.00304 -0.00300 -0.50041 D125 -2.58466 0.00007 0.00007 -0.00470 -0.00463 -2.58929 D126 -0.52724 -0.00010 0.00027 -0.00636 -0.00608 -0.53333 D127 -2.63254 -0.00002 0.00011 -0.00513 -0.00502 -2.63756 D128 1.56340 -0.00010 0.00013 -0.00678 -0.00665 1.55675 D129 1.24778 -0.00012 0.00101 -0.00253 -0.00151 1.24627 D130 -0.83703 0.00000 0.00073 -0.00156 -0.00083 -0.83786 D131 -2.91900 -0.00004 0.00038 -0.00076 -0.00038 -2.91937 D132 2.07359 0.00037 -0.00192 0.01448 0.01257 2.08616 D133 -1.04551 -0.00021 -0.00624 0.01069 0.00445 -1.04106 D134 -2.14206 0.00026 -0.00181 0.01285 0.01105 -2.13101 D135 1.02202 -0.00032 -0.00613 0.00906 0.00293 1.02495 D136 -0.04627 0.00026 -0.00163 0.01285 0.01121 -0.03506 D137 3.11781 -0.00031 -0.00595 0.00905 0.00310 3.12090 D138 1.60584 0.00006 0.00291 -0.00410 -0.00119 1.60464 D139 -0.44813 0.00002 0.00265 -0.00430 -0.00166 -0.44979 D140 -2.59225 0.00021 0.00315 -0.00345 -0.00030 -2.59255 D141 -0.41888 0.00000 0.00277 -0.00585 -0.00308 -0.42196 D142 -2.47284 -0.00003 0.00250 -0.00605 -0.00355 -2.47639 D143 1.66623 0.00015 0.00301 -0.00520 -0.00219 1.66403 D144 -2.54632 -0.00014 0.00313 -0.00730 -0.00417 -2.55049 D145 1.68290 -0.00018 0.00286 -0.00750 -0.00463 1.67826 D146 -0.46122 0.00001 0.00337 -0.00665 -0.00328 -0.46450 D147 -0.73200 0.00009 -0.00236 0.00668 0.00432 -0.72767 D148 -2.82735 0.00007 -0.00265 0.00641 0.00376 -2.82359 D149 1.38337 -0.00029 -0.00258 0.00512 0.00254 1.38590 D150 -2.40819 0.00022 0.00378 -0.00476 -0.00098 -2.40916 D151 -0.27515 -0.00003 0.00423 -0.00833 -0.00410 -0.27925 D152 1.72496 0.00036 0.00425 -0.00581 -0.00156 1.72339 D153 1.09099 -0.00009 -0.00191 0.00039 -0.00152 1.08947 D154 -3.10007 -0.00003 -0.00253 0.00198 -0.00055 -3.10062 D155 -1.07023 -0.00012 -0.00311 0.00192 -0.00118 -1.07141 D156 3.13115 0.00000 -0.00153 0.00039 -0.00114 3.13002 D157 -1.05991 0.00006 -0.00215 0.00198 -0.00016 -1.06007 D158 0.96993 -0.00002 -0.00272 0.00193 -0.00080 0.96914 D159 -1.04251 -0.00005 -0.00224 0.00094 -0.00129 -1.04380 D160 1.04962 0.00002 -0.00285 0.00253 -0.00032 1.04930 D161 3.07946 -0.00007 -0.00343 0.00248 -0.00095 3.07851 D162 1.12787 -0.00017 0.00024 -0.00806 -0.00782 1.12005 D163 -3.06152 -0.00004 0.00117 -0.00849 -0.00731 -3.06883 D164 -0.97927 -0.00006 0.00056 -0.00742 -0.00686 -0.98612 D165 -2.68825 0.00008 0.00087 0.00479 0.00567 -2.68258 D166 -0.60954 0.00010 0.00065 0.00353 0.00419 -0.60535 D167 1.47002 0.00005 0.00055 0.00451 0.00506 1.47509 D168 1.49789 0.00001 0.00176 0.00301 0.00477 1.50266 D169 -2.70658 0.00004 0.00154 0.00175 0.00329 -2.70329 D170 -0.62702 -0.00001 0.00143 0.00273 0.00417 -0.62286 D171 -0.55243 0.00011 0.00294 0.00174 0.00468 -0.54775 D172 1.52628 0.00014 0.00271 0.00048 0.00320 1.52948 D173 -2.67734 0.00009 0.00261 0.00146 0.00407 -2.67327 D174 1.44482 0.00018 -0.00816 0.02454 0.01638 1.46120 D175 -0.69086 0.00014 -0.00951 0.02601 0.01649 -0.67437 D176 -2.77147 0.00017 -0.00869 0.02477 0.01608 -2.75539 D177 2.68993 -0.00004 -0.00425 0.00955 0.00530 2.69523 D178 -1.50505 -0.00027 -0.00322 0.00686 0.00364 -1.50141 D179 0.60797 0.00032 -0.00279 0.00962 0.00683 0.61479 D180 -3.01323 -0.00044 -0.00292 -0.00564 -0.00856 -3.02179 D181 0.10475 0.00018 0.00161 -0.00164 -0.00002 0.10472 D182 -0.99636 0.00007 0.00388 -0.00469 -0.00081 -0.99716 D183 1.11953 0.00004 0.00337 -0.00409 -0.00072 1.11881 D184 -3.08493 0.00009 0.00376 -0.00453 -0.00077 -3.08570 D185 -2.58412 0.00052 0.00037 0.00898 0.00935 -2.57477 D186 1.58672 -0.00017 -0.00070 0.00864 0.00793 1.59466 D187 -0.50382 -0.00009 -0.00080 0.00791 0.00711 -0.49671 D188 1.67497 0.00066 0.00053 0.00899 0.00952 1.68449 D189 -0.43737 -0.00003 -0.00054 0.00865 0.00810 -0.42927 D190 -2.52791 0.00005 -0.00064 0.00792 0.00727 -2.52064 D191 -0.52557 0.00050 -0.00008 0.00959 0.00951 -0.51605 D192 -2.63791 -0.00018 -0.00115 0.00925 0.00809 -2.62981 D193 1.55474 -0.00011 -0.00125 0.00852 0.00726 1.56200 D194 -0.67464 0.00011 0.00172 -0.00983 -0.00810 -0.68274 D195 -2.73078 0.00018 0.00209 -0.00910 -0.00701 -2.73779 D196 1.55381 -0.00038 0.00169 -0.01071 -0.00902 1.54478 D197 2.45936 0.00020 -0.00076 0.01090 0.01013 2.46950 D198 -0.70538 0.00010 -0.00239 0.00602 0.00363 -0.70176 D199 -1.75079 -0.00008 -0.00155 0.01035 0.00880 -1.74199 D200 1.36765 -0.00018 -0.00318 0.00547 0.00229 1.36994 D201 0.22882 0.00012 -0.00130 0.01148 0.01018 0.23899 D202 -2.93593 0.00002 -0.00293 0.00660 0.00367 -2.93226 D203 1.56750 0.00001 -0.00554 0.02083 0.01529 1.58279 D204 -0.52539 -0.00009 -0.00572 0.01870 0.01299 -0.51241 D205 -2.59945 0.00023 -0.00426 0.01759 0.01333 -2.58612 D206 -0.49400 -0.00002 -0.00595 0.02232 0.01636 -0.47763 D207 -2.58689 -0.00012 -0.00613 0.02019 0.01406 -2.57283 D208 1.62223 0.00020 -0.00468 0.01908 0.01440 1.63663 D209 -2.60124 0.00007 -0.00504 0.01994 0.01490 -2.58634 D210 1.58905 -0.00003 -0.00522 0.01782 0.01260 1.60165 D211 -0.48501 0.00029 -0.00376 0.01670 0.01294 -0.47207 D212 1.18651 -0.00006 0.00163 -0.00668 -0.00504 1.18146 D213 -0.90061 0.00002 0.00167 -0.00547 -0.00380 -0.90441 D214 -2.93783 -0.00044 0.00052 -0.00441 -0.00390 -2.94173 D215 0.57375 -0.00010 -0.00501 0.00491 -0.00010 0.57365 D216 2.70820 -0.00021 -0.00497 0.00384 -0.00114 2.70706 D217 -1.54126 0.00017 -0.00388 0.00227 -0.00162 -1.54287 D218 -0.57022 0.00003 0.00711 -0.02345 -0.01634 -0.58656 D219 1.46760 -0.00014 0.00687 -0.02484 -0.01798 1.44963 D220 -2.80349 -0.00037 0.00615 -0.02485 -0.01870 -2.82219 D221 1.51418 0.00016 0.00685 -0.02115 -0.01430 1.49988 D222 -2.73118 -0.00002 0.00661 -0.02254 -0.01593 -2.74711 D223 -0.71909 -0.00024 0.00589 -0.02255 -0.01666 -0.73575 D224 -2.65211 0.00042 0.00772 -0.02140 -0.01368 -2.66579 D225 -0.61429 0.00025 0.00748 -0.02280 -0.01532 -0.62961 D226 1.39781 0.00002 0.00676 -0.02281 -0.01605 1.38176 D227 -3.06861 -0.00012 -0.01014 0.05103 0.04089 -3.02772 D228 -0.94194 0.00001 -0.00949 0.04887 0.03938 -0.90256 D229 1.16296 0.00024 -0.00838 0.04912 0.04075 1.20371 D230 -1.02970 0.00030 -0.00433 0.01056 0.00623 -1.02347 D231 1.05905 -0.00014 -0.00415 0.00828 0.00413 1.06319 D232 -3.13747 -0.00014 -0.00455 0.00886 0.00431 -3.13317 D233 -3.06160 0.00038 -0.00369 0.01122 0.00753 -3.05407 D234 -0.97285 -0.00006 -0.00351 0.00894 0.00543 -0.96742 D235 1.11381 -0.00006 -0.00391 0.00952 0.00560 1.11941 D236 1.18062 0.00039 -0.00288 0.00917 0.00629 1.18691 D237 -3.01381 -0.00005 -0.00270 0.00689 0.00419 -3.00962 D238 -0.92715 -0.00005 -0.00311 0.00747 0.00437 -0.92279 D239 1.12142 -0.00002 0.00119 -0.00646 -0.00527 1.11615 D240 -1.08365 -0.00020 -0.00056 -0.00491 -0.00547 -1.08912 D241 -3.13962 -0.00017 0.00015 -0.00631 -0.00616 3.13740 D242 -0.01132 -0.00021 -0.00173 -0.00335 -0.00509 -0.01641 D243 -3.13000 -0.00011 -0.00012 0.00150 0.00138 -3.12862 Item Value Threshold Converged? Maximum Force 0.001095 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.070646 0.001800 NO RMS Displacement 0.012920 0.001200 NO Predicted change in Energy=-6.733586D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 15:58:07 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 -7.404612 0.816351 0.693650 2 6 0 -5.547696 -0.117976 -0.506780 3 6 0 -6.415139 -0.064104 -1.764796 4 6 0 -7.844775 -0.489847 -1.385589 5 6 0 -8.279286 0.206921 -0.124193 6 1 0 -6.016865 -0.776107 -2.491426 7 1 0 -8.505570 -0.196295 -2.214330 8 1 0 -9.331519 0.256873 0.135796 9 1 0 -5.613934 -1.106561 -0.039738 10 8 0 -6.054728 0.862299 0.460680 11 8 0 -4.248933 0.242658 -0.802608 12 8 0 -6.391043 1.207205 -2.381991 13 1 0 -6.599528 1.871942 -1.705411 14 8 0 -7.822687 -1.916826 -1.247859 15 1 0 -8.619135 -2.185547 -0.763586 16 6 0 -7.888580 1.571722 1.907988 17 8 0 -7.097879 1.679664 2.990949 18 8 0 -8.984416 2.086965 1.909642 19 6 0 -5.989373 0.798402 3.260221 20 1 0 -6.185809 -0.212247 2.889514 21 1 0 -5.068945 1.189565 2.824209 22 1 0 -5.911507 0.771598 4.348963 23 6 0 -2.200389 -1.033289 -0.597683 24 6 0 -0.871789 0.806658 -1.267765 25 6 0 -1.781453 1.822354 -0.547588 26 6 0 -2.519521 1.144746 0.618792 27 6 0 -3.212813 -0.138357 0.123945 28 1 0 -1.428396 -1.343547 0.123802 29 1 0 -2.529922 2.144231 -1.287211 30 1 0 -1.774616 0.874345 1.374744 31 1 0 -3.647345 -0.678626 0.970690 32 1 0 -0.475430 1.237370 -2.195942 33 8 0 -1.581611 -0.340078 -1.681432 34 8 0 0.192169 0.484260 -0.397574 35 8 0 -1.057728 2.932227 -0.047638 36 1 0 -0.295225 3.106569 -0.627080 37 8 0 -3.431349 2.011328 1.263544 38 1 0 -4.228186 2.062017 0.706163 39 6 0 -2.842257 -2.314493 -1.115947 40 8 0 -2.161362 -2.851674 -2.134412 41 8 0 -3.824052 -2.816580 -0.606690 42 6 0 -2.686081 -4.094816 -2.638958 43 1 0 -2.675003 -4.858308 -1.857010 44 1 0 -3.710894 -3.958976 -2.992703 45 1 0 -2.027446 -4.373382 -3.461208 46 6 0 2.592319 0.681788 -0.415763 47 6 0 3.727524 -1.251531 0.369084 48 6 0 2.946054 -2.014813 -0.736747 49 6 0 1.473575 -1.581532 -0.690679 50 6 0 1.362274 -0.062503 -0.998092 51 1 0 3.374882 0.725183 -1.180626 52 1 0 3.007185 -3.086800 -0.505844 53 1 0 0.902895 -2.141092 -1.435565 54 1 0 1.341158 0.089659 -2.080984 55 1 0 3.752334 -1.827592 1.297815 56 8 0 3.087750 -0.022734 0.733910 57 8 0 5.027393 -0.999491 -0.094133 58 8 0 3.440575 -1.741207 -2.030875 59 1 0 4.353050 -2.082724 -2.063298 60 8 0 0.913002 -1.918183 0.574638 61 1 0 1.140086 -1.203327 1.192264 62 6 0 2.200021 2.109261 -0.063064 63 8 0 2.350509 2.403086 1.225487 64 8 0 1.777090 2.871573 -0.912859 65 6 0 1.846738 3.696446 1.640167 66 1 0 2.317427 4.491427 1.057814 67 1 0 0.763497 3.718350 1.503113 68 1 0 2.108772 3.778562 2.694475 69 6 0 7.390535 -1.498827 0.030306 70 6 0 7.447294 0.858266 -0.487898 71 6 0 6.657625 1.281054 0.769778 72 6 0 6.338443 0.072708 1.670356 73 6 0 6.102461 -1.188327 0.828130 74 1 0 8.007661 -2.176777 0.631259 75 1 0 5.715950 1.746240 0.444833 76 1 0 7.226529 -0.107236 2.286920 77 1 0 5.868691 -2.034252 1.484369 78 1 0 6.755629 0.622889 -1.304892 79 8 0 8.210671 -0.348223 -0.190636 80 8 0 8.317738 1.822641 -0.930737 81 1 0 8.637527 2.296851 -0.139926 82 8 0 7.456589 2.226977 1.468099 83 1 0 7.014207 2.417979 2.310123 84 8 0 5.290826 0.365766 2.574876 85 1 0 4.477124 0.537033 2.058196 86 6 0 7.112552 -2.217685 -1.310291 87 8 0 7.905756 -1.806951 -2.306247 88 8 0 6.283558 -3.089780 -1.446442 89 1 0 8.489059 -1.107393 -1.934748 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1307111 0.0231888 0.0211522 Leave Link 202 at Sat Mar 29 15:58:07 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 7768.8432488722 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 Sat Mar 29 15:58:07 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= 9.97D-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= 704 705 705 705 705 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 15:58:09 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 Sat Mar 29 15:58:09 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= -0.000833 0.000182 0.001074 Rot= 1.000000 -0.000083 -0.000017 -0.000079 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= -2856.87382174897 Leave Link 401 at Sat Mar 29 15:58:15 2014, MaxMem= 1048576000 cpu: 43.4 (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. 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= 660000000 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= -2856.97401932600 DIIS: error= 5.38D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97401932600 IErMin= 1 ErrMin= 5.38D-04 ErrMax= 5.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-04 BMatP= 6.23D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.38D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.386 Goal= None Shift= 0.000 RMSDP=5.89D-05 MaxDP=5.69D-03 OVMax= 4.48D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 5.89D-05 CP: 1.00D+00 E= -2856.97510153534 Delta-E= -0.001082209341 Rises=F Damp=F DIIS: error= 8.54D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97510153534 IErMin= 2 ErrMin= 8.54D-05 ErrMax= 8.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 6.23D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-01 0.105D+01 Coeff: -0.543D-01 0.105D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.58D-06 MaxDP=6.35D-04 DE=-1.08D-03 OVMax= 1.42D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.97502440799 Delta-E= 0.000077127352 Rises=F Damp=F DIIS: error= 8.92D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97502440799 IErMin= 1 ErrMin= 8.92D-05 ErrMax= 8.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-05 BMatP= 2.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.58D-06 MaxDP=6.35D-04 DE= 7.71D-05 OVMax= 3.08D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.68D-05 CP: 1.00D+00 E= -2856.97498985415 Delta-E= 0.000034553845 Rises=F Damp=F DIIS: error= 1.96D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97502440799 IErMin= 1 ErrMin= 8.92D-05 ErrMax= 1.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-05 BMatP= 2.47D-05 IDIUse=3 WtCom= 4.17D-01 WtEn= 5.83D-01 Coeff-Com: 0.638D+00 0.362D+00 Coeff-En: 0.710D+00 0.290D+00 Coeff: 0.680D+00 0.320D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=8.47D-06 MaxDP=9.47D-04 DE= 3.46D-05 OVMax= 2.15D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.53D-06 CP: 1.00D+00 8.55D-01 E= -2856.97504459759 Delta-E= -0.000054743445 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97504459759 IErMin= 3 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-07 BMatP= 2.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D+00 0.693D-01 0.791D+00 Coeff: 0.140D+00 0.693D-01 0.791D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=1.64D-04 DE=-5.47D-05 OVMax= 1.85D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.91D-06 CP: 1.00D+00 8.55D-01 1.01D+00 E= -2856.97504443600 Delta-E= 0.000000161590 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2856.97504459759 IErMin= 3 ErrMin= 1.45D-05 ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-07 BMatP= 6.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.479D-02-0.375D-02 0.540D+00 0.459D+00 Coeff: 0.479D-02-0.375D-02 0.540D+00 0.459D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.07D-04 DE= 1.62D-07 OVMax= 1.20D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.47D-07 CP: 1.00D+00 8.58D-01 1.03D+00 4.93D-01 E= -2856.97504511086 Delta-E= -0.000000674863 Rises=F Damp=F DIIS: error= 3.85D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97504511086 IErMin= 5 ErrMin= 3.85D-06 ErrMax= 3.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-08 BMatP= 6.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-02-0.413D-02 0.275D+00 0.258D+00 0.473D+00 Coeff: -0.196D-02-0.413D-02 0.275D+00 0.258D+00 0.473D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=2.44D-05 DE=-6.75D-07 OVMax= 3.80D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 8.58D-01 1.03D+00 4.97D-01 5.27D-01 E= -2856.97504512671 Delta-E= -0.000000015845 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97504512671 IErMin= 6 ErrMin= 1.61D-06 ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 2.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-02-0.211D-02 0.122D+00 0.119D+00 0.295D+00 0.467D+00 Coeff: -0.163D-02-0.211D-02 0.122D+00 0.119D+00 0.295D+00 0.467D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.17D-08 MaxDP=8.45D-06 DE=-1.58D-08 OVMax= 1.69D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.06D-08 CP: 1.00D+00 8.59D-01 1.02D+00 4.98D-01 5.63D-01 CP: 6.09D-01 E= -2856.97504512804 Delta-E= -0.000000001333 Rises=F Damp=F DIIS: error= 3.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97504512804 IErMin= 7 ErrMin= 3.81D-07 ErrMax= 3.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 2.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.725D-03-0.753D-03 0.424D-01 0.422D-01 0.121D+00 0.263D+00 Coeff-Com: 0.533D+00 Coeff: -0.725D-03-0.753D-03 0.424D-01 0.422D-01 0.121D+00 0.263D+00 Coeff: 0.533D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=2.18D-06 DE=-1.33D-09 OVMax= 3.35D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 8.59D-01 1.03D+00 4.99D-01 5.73D-01 CP: 6.62D-01 7.76D-01 E= -2856.97504512862 Delta-E= -0.000000000573 Rises=F Damp=F DIIS: error= 8.52D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.97504512862 IErMin= 8 ErrMin= 8.52D-08 ErrMax= 8.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 1.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-03-0.571D-04 0.373D-02 0.415D-02 0.188D-01 0.681D-01 Coeff-Com: 0.271D+00 0.635D+00 Coeff: -0.124D-03-0.571D-04 0.373D-02 0.415D-02 0.188D-01 0.681D-01 Coeff: 0.271D+00 0.635D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.72D-09 MaxDP=4.95D-07 DE=-5.73D-10 OVMax= 9.32D-07 SCF Done: E(RB3LYP) = -2856.97504513 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0086 KE= 2.832513070971D+03 PE=-2.222992915325D+04 EE= 8.771597788282D+03 Leave Link 502 at Sat Mar 29 16:01:13 2014, MaxMem= 1048576000 cpu: 1421.1 (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 Sat Mar 29 16:01:14 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 Sat Mar 29 16:01:14 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 16:02:09 2014, MaxMem= 1048576000 cpu: 436.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.03755977D+00-1.14995829D+00 1.01170327D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101434 0.000255011 -0.000143370 2 6 -0.000233796 0.000090541 0.000264962 3 6 0.000000517 -0.000060593 -0.000024640 4 6 0.000096247 -0.000084454 -0.000067440 5 6 -0.000096543 -0.000027106 0.000016466 6 1 0.000047778 -0.000056439 0.000014904 7 1 -0.000015512 0.000001104 0.000026515 8 1 0.000006596 0.000046297 0.000011581 9 1 -0.000018836 -0.000034449 -0.000069526 10 8 0.000233388 -0.000030240 -0.000363059 11 8 0.000037545 0.000098660 -0.000060293 12 8 -0.000067423 0.000064684 0.000014910 13 1 0.000039770 0.000021483 0.000025245 14 8 0.000038607 0.000088988 0.000080782 15 1 -0.000029096 -0.000019753 -0.000044646 16 6 -0.000302485 -0.001026674 0.000460531 17 8 -0.000012306 0.000200260 -0.000114038 18 8 0.000155504 0.000485173 -0.000167302 19 6 -0.000098813 -0.000062124 0.000019321 20 1 0.000078993 0.000075530 0.000126664 21 1 0.000011240 -0.000054985 -0.000099137 22 1 -0.000008945 0.000011160 0.000081959 23 6 -0.000060643 -0.000063995 0.000010138 24 6 -0.000024053 -0.000440352 0.000129163 25 6 -0.000066426 0.000134385 -0.000060132 26 6 0.000040009 -0.000100143 0.000047147 27 6 -0.000022104 0.000065256 0.000004456 28 1 -0.000064591 -0.000037620 0.000058871 29 1 0.000038045 0.000058878 0.000032207 30 1 -0.000014907 0.000058012 -0.000025509 31 1 0.000013320 -0.000004836 0.000021717 32 1 0.000085242 -0.000042384 0.000004772 33 8 0.000161668 0.000153252 -0.000033423 34 8 -0.000138148 0.000093883 -0.000125879 35 8 0.000128334 0.000041857 0.000078838 36 1 -0.000064981 -0.000029882 -0.000077369 37 8 -0.000035193 0.000002183 -0.000007726 38 1 0.000028612 0.000005891 -0.000014311 39 6 0.000002986 0.000098846 -0.000023570 40 8 -0.000011967 -0.000016621 0.000010675 41 8 0.000019444 -0.000041506 0.000018379 42 6 -0.000023988 -0.000028929 -0.000003972 43 1 0.000001257 -0.000008863 0.000014749 44 1 -0.000010583 0.000003512 -0.000002309 45 1 0.000012242 0.000001356 -0.000014461 46 6 0.000268717 0.000086067 -0.000028595 47 6 -0.000165514 0.000299358 0.000232147 48 6 -0.000047703 0.000039557 0.000186632 49 6 0.000012893 0.000119492 -0.000193223 50 6 0.000048480 0.000142917 0.000009052 51 1 -0.000013784 -0.000000631 0.000021282 52 1 -0.000010579 -0.000018818 -0.000105324 53 1 -0.000051675 0.000052237 -0.000007614 54 1 -0.000046664 0.000021664 0.000003040 55 1 -0.000011331 0.000067685 0.000002948 56 8 0.000210406 -0.000223182 0.000048176 57 8 0.000024526 -0.000226327 -0.000051800 58 8 -0.000146687 -0.000145484 -0.000182582 59 1 0.000050236 -0.000029010 0.000061646 60 8 -0.000023880 -0.000306755 0.000172789 61 1 -0.000086663 0.000114587 -0.000150393 62 6 -0.000597009 0.000018629 -0.000469940 63 8 0.000128643 0.000008756 0.000331299 64 8 0.000203072 -0.000005194 0.000174904 65 6 0.000119844 -0.000115404 -0.000078564 66 1 -0.000031654 -0.000003361 -0.000043913 67 1 -0.000062940 -0.000003321 0.000039016 68 1 0.000042478 -0.000006344 -0.000013611 69 6 -0.000043234 0.000242441 -0.000110355 70 6 -0.000275010 0.000022964 -0.000416268 71 6 0.000425492 -0.000518020 -0.000094413 72 6 0.000014930 -0.000034742 -0.000275009 73 6 -0.000021492 0.000108652 0.000126498 74 1 0.000061020 0.000049090 0.000001341 75 1 -0.000012367 0.000082887 -0.000097733 76 1 -0.000064885 0.000057416 0.000036803 77 1 0.000028568 -0.000085295 -0.000039554 78 1 -0.000097828 0.000117390 -0.000047665 79 8 0.000202846 0.000187832 0.000319420 80 8 -0.000019479 -0.000268160 0.000607834 81 1 -0.000137339 -0.000081609 -0.000092361 82 8 0.000420085 0.000419403 -0.000306876 83 1 -0.000232021 0.000155493 0.000429261 84 8 -0.000059849 -0.000070444 0.000185241 85 1 0.000007966 0.000120060 -0.000014283 86 6 0.000198971 -0.000268506 0.000170656 87 8 -0.000025354 -0.000179248 -0.000141928 88 8 0.000081894 0.000083670 -0.000260861 89 1 -0.000223567 0.000087351 0.000030044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026674 RMS 0.000162295 Leave Link 716 at Sat Mar 29 16:02:09 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 0.000547953 RMS 0.000111855 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 = .11186D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 DE= -5.58D-05 DEPred=-6.73D-05 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 1.1554D+00 3.6337D-01 Trust test= 8.29D-01 RLast= 1.21D-01 DXMaxT set to 6.87D-01 ITU= 1 1 1 -1 -1 1 1 1 1 1 1 0 0 0 0 -1 1 0 -1 0 ITU= 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00109 0.00323 0.00423 0.00527 0.00535 Eigenvalues --- 0.00549 0.00573 0.00590 0.00617 0.00666 Eigenvalues --- 0.00742 0.00918 0.00969 0.01037 0.01098 Eigenvalues --- 0.01175 0.01261 0.01280 0.01358 0.01373 Eigenvalues --- 0.01403 0.01414 0.01475 0.01517 0.01532 Eigenvalues --- 0.01565 0.01569 0.01594 0.01682 0.01752 Eigenvalues --- 0.01815 0.01911 0.01978 0.02124 0.02209 Eigenvalues --- 0.02298 0.02310 0.02412 0.02545 0.02945 Eigenvalues --- 0.03037 0.03184 0.03359 0.03638 0.03804 Eigenvalues --- 0.03913 0.04089 0.04252 0.04380 0.04439 Eigenvalues --- 0.04468 0.04546 0.04603 0.04738 0.04750 Eigenvalues --- 0.04820 0.04907 0.04920 0.04939 0.05010 Eigenvalues --- 0.05071 0.05147 0.05330 0.05369 0.05387 Eigenvalues --- 0.05502 0.05580 0.05673 0.05734 0.05888 Eigenvalues --- 0.05908 0.06016 0.06185 0.06254 0.06421 Eigenvalues --- 0.06445 0.06658 0.06723 0.06736 0.06786 Eigenvalues --- 0.06936 0.06982 0.07093 0.07256 0.07318 Eigenvalues --- 0.07371 0.07471 0.07500 0.07604 0.07911 Eigenvalues --- 0.08103 0.08472 0.08666 0.08877 0.09422 Eigenvalues --- 0.09577 0.09746 0.09809 0.10157 0.10234 Eigenvalues --- 0.10343 0.10633 0.10689 0.10801 0.10845 Eigenvalues --- 0.11457 0.11803 0.12045 0.12158 0.12836 Eigenvalues --- 0.13167 0.14740 0.15118 0.15546 0.15764 Eigenvalues --- 0.15832 0.15923 0.15959 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16012 0.16027 0.16055 0.16098 0.16194 Eigenvalues --- 0.16228 0.16643 0.16658 0.16742 0.17153 Eigenvalues --- 0.17211 0.17614 0.17747 0.18451 0.18684 Eigenvalues --- 0.18978 0.19440 0.19494 0.19715 0.19946 Eigenvalues --- 0.20255 0.20807 0.21004 0.21244 0.21656 Eigenvalues --- 0.22488 0.22916 0.23613 0.23989 0.24303 Eigenvalues --- 0.24512 0.24868 0.24970 0.25006 0.25044 Eigenvalues --- 0.25110 0.25295 0.25467 0.25631 0.25669 Eigenvalues --- 0.26438 0.26636 0.26812 0.26971 0.27217 Eigenvalues --- 0.27449 0.27571 0.27758 0.27880 0.27962 Eigenvalues --- 0.28481 0.29440 0.29899 0.30212 0.30474 Eigenvalues --- 0.30510 0.30598 0.30704 0.30731 0.30740 Eigenvalues --- 0.30793 0.30797 0.30940 0.30955 0.30981 Eigenvalues --- 0.31053 0.31083 0.31124 0.31155 0.31164 Eigenvalues --- 0.31258 0.31476 0.31575 0.31583 0.31596 Eigenvalues --- 0.31727 0.31780 0.31876 0.31913 0.31939 Eigenvalues --- 0.31947 0.31981 0.32293 0.32951 0.33492 Eigenvalues --- 0.33619 0.34048 0.35142 0.36901 0.37374 Eigenvalues --- 0.38181 0.39015 0.39700 0.40550 0.40746 Eigenvalues --- 0.40871 0.40966 0.41191 0.41809 0.42082 Eigenvalues --- 0.42207 0.42423 0.42682 0.42814 0.43087 Eigenvalues --- 0.43386 0.43700 0.43812 0.44104 0.44528 Eigenvalues --- 0.44661 0.45125 0.46283 0.46965 0.47256 Eigenvalues --- 0.52249 0.52551 0.52673 0.52960 0.53146 Eigenvalues --- 0.53285 0.53619 0.53666 0.53711 0.53748 Eigenvalues --- 0.53916 0.54036 0.54151 0.54386 0.54698 Eigenvalues --- 0.59489 0.77345 0.89340 0.89623 0.89974 Eigenvalues --- 0.90419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.47980038D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.51D-05 SmlDif= 1.00D-05 RMS Error= 0.3585146220D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.89257 0.12295 -0.02396 0.02238 -0.01393 Iteration 1 RMS(Cart)= 0.01751911 RMS(Int)= 0.00007649 Iteration 2 RMS(Cart)= 0.00014129 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000305 ITry= 1 IFail=0 DXMaxC= 7.94D-02 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53908 0.00002 -0.00001 -0.00006 -0.00007 2.53901 R2 2.59008 0.00018 0.00005 0.00007 0.00012 2.59019 R3 2.85307 0.00012 0.00002 -0.00012 -0.00010 2.85297 R4 2.88947 -0.00006 -0.00001 -0.00014 -0.00015 2.88932 R5 2.06993 0.00000 0.00004 -0.00006 -0.00001 2.06992 R6 2.77346 -0.00024 0.00010 -0.00022 -0.00012 2.77334 R7 2.60779 0.00011 0.00000 -0.00010 -0.00010 2.60769 R8 2.90853 -0.00007 0.00004 -0.00024 -0.00020 2.90833 R9 2.06453 0.00004 0.00005 -0.00007 -0.00002 2.06451 R10 2.67096 0.00006 -0.00002 0.00018 0.00016 2.67113 R11 2.84428 0.00001 -0.00003 0.00012 0.00009 2.84436 R12 2.07838 -0.00001 0.00003 -0.00013 -0.00010 2.07829 R13 2.70945 -0.00007 0.00000 -0.00001 -0.00002 2.70944 R14 2.05040 0.00000 0.00002 -0.00005 -0.00003 2.05037 R15 2.72358 0.00002 -0.00001 0.00009 0.00008 2.72366 R16 1.83518 0.00002 0.00000 -0.00001 0.00000 1.83517 R17 1.83319 0.00001 -0.00001 0.00005 0.00004 1.83323 R18 2.54213 0.00001 0.00007 -0.00027 -0.00021 2.54192 R19 2.28831 0.00007 0.00004 -0.00011 -0.00007 2.28824 R20 2.72404 0.00003 0.00006 -0.00057 -0.00051 2.72353 R21 2.06787 -0.00013 0.00000 -0.00003 -0.00003 2.06784 R22 2.06171 0.00003 0.00004 -0.00001 0.00003 2.06175 R23 2.06330 0.00008 0.00005 -0.00009 -0.00004 2.06326 R24 2.89483 0.00003 0.00000 0.00007 0.00008 2.89491 R25 2.08108 0.00000 0.00004 -0.00023 -0.00019 2.08089 R26 2.69770 0.00012 0.00002 -0.00012 -0.00010 2.69760 R27 2.87963 0.00000 -0.00001 0.00013 0.00011 2.87974 R28 2.91397 0.00010 0.00009 -0.00045 -0.00037 2.91360 R29 2.07365 0.00001 0.00002 -0.00014 -0.00011 2.07353 R30 2.66577 -0.00013 0.00001 -0.00013 -0.00013 2.66564 R31 2.66792 -0.00022 0.00003 0.00050 0.00053 2.66844 R32 2.90572 0.00006 0.00002 -0.00014 -0.00012 2.90560 R33 2.07943 -0.00003 0.00002 -0.00002 0.00001 2.07944 R34 2.67618 0.00004 0.00003 -0.00037 -0.00034 2.67584 R35 2.91035 0.00003 0.00005 -0.00008 -0.00003 2.91032 R36 2.06963 -0.00004 0.00004 -0.00009 -0.00005 2.06958 R37 2.67121 0.00000 0.00006 -0.00059 -0.00053 2.67067 R38 2.06809 0.00001 0.00003 -0.00005 -0.00002 2.06808 R39 2.69159 0.00001 0.00007 0.00014 0.00021 2.69180 R40 1.83951 -0.00001 0.00000 -0.00006 -0.00006 1.83945 R41 1.84012 -0.00002 0.00001 -0.00008 -0.00007 1.84006 R42 2.52789 0.00000 0.00003 -0.00017 -0.00014 2.52775 R43 2.29534 0.00001 0.00002 -0.00003 -0.00001 2.29533 R44 2.72232 0.00004 -0.00001 0.00003 0.00002 2.72234 R45 2.06533 0.00002 0.00003 -0.00008 -0.00005 2.06528 R46 2.06476 0.00001 0.00003 -0.00010 -0.00007 2.06470 R47 2.05928 0.00002 0.00004 -0.00010 -0.00006 2.05922 R48 2.93126 0.00005 0.00004 -0.00042 -0.00038 2.93088 R49 2.06949 -0.00002 0.00006 -0.00002 0.00004 2.06953 R50 2.71460 0.00002 0.00002 -0.00128 -0.00125 2.71335 R51 2.87585 -0.00006 -0.00012 0.00087 0.00075 2.87660 R52 2.93739 0.00032 0.00017 -0.00105 -0.00088 2.93651 R53 2.06578 -0.00003 0.00003 -0.00012 -0.00009 2.06569 R54 2.70723 -0.00031 0.00002 -0.00102 -0.00100 2.70623 R55 2.65085 0.00025 0.00000 0.00064 0.00064 2.65148 R56 2.90185 0.00012 -0.00001 -0.00006 -0.00007 2.90178 R57 2.07544 0.00000 0.00003 -0.00007 -0.00004 2.07540 R58 2.66858 0.00004 -0.00007 0.00066 0.00059 2.66917 R59 2.93628 0.00006 -0.00004 0.00040 0.00037 2.93665 R60 2.06460 0.00001 0.00006 -0.00010 -0.00004 2.06456 R61 2.69152 0.00011 0.00000 0.00058 0.00058 2.69210 R62 2.06686 0.00000 0.00001 -0.00001 0.00000 2.06686 R63 2.70039 0.00014 0.00004 -0.00039 -0.00036 2.70003 R64 1.84216 0.00005 0.00002 -0.00006 -0.00004 1.84213 R65 1.83610 -0.00003 0.00000 -0.00033 -0.00033 1.83577 R66 2.51365 0.00023 0.00004 -0.00005 -0.00001 2.51364 R67 2.30061 -0.00020 0.00005 -0.00034 -0.00029 2.30033 R68 2.73751 -0.00017 -0.00005 0.00012 0.00008 2.73759 R69 2.06377 0.00001 0.00005 -0.00019 -0.00014 2.06363 R70 2.06376 0.00006 0.00002 -0.00003 -0.00001 2.06375 R71 2.05882 0.00000 0.00004 -0.00015 -0.00011 2.05871 R72 2.92271 0.00023 0.00004 0.00056 0.00060 2.92331 R73 2.07148 0.00000 0.00004 -0.00009 -0.00005 2.07142 R74 2.70259 0.00005 -0.00003 0.00013 0.00010 2.70269 R75 2.92220 0.00030 0.00000 0.00031 0.00031 2.92251 R76 2.91782 -0.00039 0.00003 0.00096 0.00099 2.91882 R77 2.07120 0.00007 0.00003 0.00002 0.00005 2.07124 R78 2.75584 -0.00011 -0.00010 0.00001 -0.00008 2.75576 R79 2.59368 -0.00051 0.00007 -0.00065 -0.00059 2.59309 R80 2.91105 0.00006 0.00015 -0.00156 -0.00141 2.90964 R81 2.07762 0.00007 0.00000 -0.00011 -0.00010 2.07751 R82 2.68631 0.00055 0.00014 0.00008 0.00022 2.68653 R83 2.90012 0.00019 0.00000 0.00049 0.00050 2.90062 R84 2.07115 -0.00004 0.00007 -0.00029 -0.00022 2.07093 R85 2.67351 0.00016 -0.00013 0.00072 0.00059 2.67410 R86 2.07086 0.00004 0.00003 0.00001 0.00005 2.07091 R87 1.84432 -0.00016 -0.00007 0.00039 0.00031 1.84463 R88 1.83331 0.00051 -0.00002 0.00061 0.00059 1.83390 R89 1.85000 0.00002 -0.00003 0.00011 0.00008 1.85008 R90 2.52814 -0.00009 -0.00006 0.00081 0.00075 2.52889 R91 2.28830 -0.00009 0.00007 -0.00049 -0.00042 2.28787 R92 1.85889 -0.00006 0.00001 -0.00024 -0.00023 1.85866 A1 2.15661 -0.00003 -0.00005 0.00044 0.00038 2.15700 A2 2.10346 -0.00018 -0.00007 0.00034 0.00027 2.10373 A3 2.02156 0.00021 0.00012 -0.00075 -0.00064 2.02092 A4 1.92655 0.00000 0.00004 -0.00014 -0.00010 1.92645 A5 1.89951 0.00004 0.00000 0.00015 0.00014 1.89965 A6 1.92660 -0.00016 -0.00004 -0.00020 -0.00024 1.92636 A7 1.87639 0.00000 0.00000 -0.00020 -0.00020 1.87618 A8 1.96511 0.00007 0.00008 -0.00011 -0.00003 1.96508 A9 1.86701 0.00005 -0.00008 0.00053 0.00045 1.86746 A10 1.89073 0.00005 0.00002 0.00031 0.00032 1.89105 A11 1.89382 -0.00002 0.00002 -0.00044 -0.00042 1.89340 A12 1.96199 -0.00005 -0.00008 0.00015 0.00008 1.96206 A13 1.89886 -0.00001 -0.00003 0.00016 0.00013 1.89900 A14 1.95220 -0.00002 0.00005 -0.00054 -0.00049 1.95171 A15 1.86455 0.00005 0.00002 0.00036 0.00038 1.86493 A16 1.92472 0.00000 0.00008 -0.00038 -0.00030 1.92442 A17 1.87401 0.00000 0.00002 -0.00026 -0.00024 1.87378 A18 1.85945 0.00001 -0.00001 0.00009 0.00008 1.85952 A19 1.91186 0.00000 -0.00003 0.00009 0.00006 1.91192 A20 1.96565 -0.00002 -0.00005 0.00017 0.00012 1.96577 A21 1.92546 0.00001 -0.00001 0.00027 0.00026 1.92572 A22 2.13195 -0.00003 0.00002 -0.00031 -0.00029 2.13166 A23 2.05395 -0.00002 0.00001 0.00014 0.00015 2.05410 A24 2.09681 0.00005 -0.00003 0.00017 0.00014 2.09695 A25 2.01518 0.00000 0.00002 0.00021 0.00023 2.01541 A26 2.05973 0.00017 -0.00005 0.00048 0.00043 2.06016 A27 1.88367 0.00000 0.00003 0.00005 0.00008 1.88375 A28 1.88704 0.00002 -0.00001 0.00010 0.00010 1.88714 A29 2.09351 0.00038 0.00017 -0.00070 -0.00054 2.09296 A30 2.09911 -0.00016 -0.00008 0.00029 0.00020 2.09931 A31 2.09056 -0.00023 -0.00013 0.00036 0.00023 2.09078 A32 2.15715 0.00038 0.00005 0.00018 0.00023 2.15737 A33 1.94261 0.00012 0.00004 -0.00002 0.00003 1.94264 A34 1.93362 0.00001 -0.00007 0.00071 0.00064 1.93426 A35 1.82980 -0.00005 -0.00003 0.00007 0.00004 1.82984 A36 1.92537 -0.00007 0.00004 -0.00050 -0.00045 1.92492 A37 1.90491 -0.00006 0.00000 -0.00020 -0.00020 1.90471 A38 1.92531 0.00004 0.00000 -0.00003 -0.00003 1.92528 A39 1.89575 -0.00004 -0.00002 0.00023 0.00021 1.89596 A40 1.93950 0.00001 0.00004 0.00050 0.00054 1.94004 A41 1.95305 -0.00002 -0.00005 -0.00082 -0.00087 1.95218 A42 1.90743 0.00003 0.00005 0.00004 0.00009 1.90752 A43 1.85587 0.00000 -0.00001 -0.00018 -0.00019 1.85568 A44 1.90991 0.00003 -0.00003 0.00022 0.00019 1.91011 A45 1.92793 0.00001 -0.00004 -0.00022 -0.00025 1.92768 A46 1.95580 0.00000 0.00001 0.00024 0.00025 1.95605 A47 1.88297 -0.00011 0.00025 -0.00104 -0.00079 1.88217 A48 1.82635 -0.00001 -0.00011 0.00039 0.00028 1.82663 A49 1.91642 -0.00010 -0.00014 -0.00021 -0.00036 1.91606 A50 1.95446 0.00021 0.00001 0.00088 0.00090 1.95535 A51 1.92535 0.00001 0.00002 -0.00001 0.00000 1.92535 A52 1.85460 0.00005 0.00003 0.00000 0.00003 1.85463 A53 1.96018 -0.00011 0.00002 -0.00045 -0.00042 1.95976 A54 1.88838 -0.00004 -0.00006 0.00011 0.00005 1.88843 A55 1.89956 0.00010 0.00012 -0.00035 -0.00022 1.89934 A56 1.93440 -0.00001 -0.00015 0.00074 0.00059 1.93499 A57 1.91718 -0.00004 0.00007 -0.00081 -0.00074 1.91644 A58 1.88169 0.00001 0.00007 -0.00048 -0.00041 1.88128 A59 1.96651 -0.00001 -0.00009 0.00048 0.00039 1.96690 A60 1.89892 0.00004 -0.00001 0.00013 0.00012 1.89904 A61 1.94650 0.00001 -0.00009 0.00106 0.00097 1.94748 A62 1.84967 0.00000 0.00006 -0.00043 -0.00037 1.84929 A63 1.90363 0.00004 0.00010 -0.00150 -0.00140 1.90223 A64 1.88592 -0.00005 0.00002 0.00090 0.00092 1.88684 A65 1.92034 0.00002 -0.00015 0.00049 0.00033 1.92068 A66 1.91832 0.00000 0.00016 -0.00051 -0.00035 1.91797 A67 1.91610 -0.00005 -0.00003 -0.00047 -0.00050 1.91560 A68 1.91924 0.00004 -0.00009 0.00109 0.00100 1.92024 A69 1.97167 0.00004 0.00000 0.00074 0.00074 1.97241 A70 2.03409 -0.00011 -0.00003 0.00001 -0.00002 2.03407 A71 1.90766 -0.00016 -0.00010 -0.00046 -0.00055 1.90711 A72 1.87412 -0.00003 0.00007 0.00010 0.00017 1.87429 A73 1.96294 0.00009 0.00002 0.00011 0.00013 1.96307 A74 2.14769 -0.00003 0.00002 -0.00040 -0.00038 2.14730 A75 2.17080 -0.00007 -0.00005 0.00040 0.00036 2.17115 A76 2.01284 -0.00002 0.00001 0.00001 0.00002 2.01285 A77 1.92683 0.00000 0.00001 -0.00012 -0.00010 1.92672 A78 1.92596 0.00000 -0.00002 0.00012 0.00010 1.92606 A79 1.83870 -0.00001 -0.00003 0.00007 0.00004 1.83875 A80 1.90498 0.00000 0.00002 -0.00007 -0.00005 1.90492 A81 1.93387 0.00001 0.00001 -0.00002 -0.00001 1.93386 A82 1.93305 0.00000 0.00001 0.00002 0.00002 1.93308 A83 1.90019 0.00000 0.00005 -0.00032 -0.00027 1.89993 A84 1.91624 0.00005 -0.00007 0.00021 0.00014 1.91638 A85 1.90993 -0.00002 0.00011 0.00060 0.00071 1.91064 A86 1.90917 0.00001 0.00004 0.00039 0.00043 1.90959 A87 1.88484 0.00007 0.00010 -0.00078 -0.00068 1.88416 A88 1.94277 -0.00010 -0.00022 -0.00013 -0.00035 1.94242 A89 1.93591 0.00003 0.00004 0.00014 0.00018 1.93609 A90 1.95826 -0.00002 -0.00007 0.00107 0.00099 1.95925 A91 1.89565 0.00028 0.00032 -0.00170 -0.00138 1.89427 A92 1.81912 -0.00004 -0.00015 -0.00028 -0.00043 1.81870 A93 1.93285 -0.00006 0.00008 -0.00032 -0.00024 1.93261 A94 1.92176 -0.00021 -0.00023 0.00120 0.00096 1.92273 A95 1.89884 -0.00001 -0.00004 0.00047 0.00043 1.89926 A96 1.87731 0.00005 -0.00003 0.00033 0.00030 1.87762 A97 1.96142 0.00010 0.00010 -0.00015 -0.00005 1.96136 A98 1.89913 0.00002 -0.00003 0.00000 -0.00003 1.89910 A99 1.88454 -0.00006 -0.00005 0.00017 0.00012 1.88466 A100 1.94152 -0.00010 0.00005 -0.00079 -0.00075 1.94078 A101 1.91622 -0.00003 0.00002 0.00058 0.00060 1.91682 A102 1.91337 0.00005 0.00002 0.00054 0.00056 1.91392 A103 1.91491 0.00000 -0.00007 -0.00162 -0.00169 1.91322 A104 1.90540 0.00003 -0.00008 0.00023 0.00015 1.90555 A105 1.95912 0.00001 0.00001 0.00016 0.00017 1.95929 A106 1.85360 -0.00005 0.00009 0.00013 0.00022 1.85383 A107 1.88491 -0.00006 0.00012 -0.00048 -0.00035 1.88456 A108 1.92913 0.00008 -0.00004 -0.00021 -0.00025 1.92888 A109 1.92641 -0.00004 0.00000 -0.00021 -0.00022 1.92620 A110 1.91560 -0.00002 -0.00003 0.00059 0.00055 1.91615 A111 1.89679 0.00000 0.00007 -0.00029 -0.00022 1.89657 A112 1.91057 0.00003 -0.00011 0.00059 0.00048 1.91105 A113 1.95075 0.00004 -0.00004 0.00093 0.00088 1.95163 A114 2.04911 -0.00015 0.00007 -0.00147 -0.00140 2.04770 A115 1.86543 -0.00012 0.00006 -0.00075 -0.00069 1.86475 A116 1.87426 -0.00023 -0.00007 0.00039 0.00032 1.87458 A117 1.98509 -0.00037 -0.00004 -0.00076 -0.00081 1.98428 A118 2.11194 0.00030 0.00000 0.00123 0.00123 2.11317 A119 2.18606 0.00008 0.00002 -0.00036 -0.00035 2.18571 A120 2.02103 -0.00007 0.00005 -0.00015 -0.00011 2.02092 A121 1.92558 -0.00001 0.00003 -0.00026 -0.00023 1.92535 A122 1.90384 0.00003 0.00009 -0.00009 0.00000 1.90384 A123 1.83451 -0.00004 -0.00003 -0.00013 -0.00017 1.83434 A124 1.92408 0.00000 -0.00003 0.00051 0.00048 1.92456 A125 1.93639 0.00002 -0.00002 0.00011 0.00009 1.93648 A126 1.93745 0.00000 -0.00004 -0.00016 -0.00020 1.93725 A127 1.88623 0.00001 0.00016 -0.00102 -0.00085 1.88538 A128 1.97770 -0.00010 -0.00010 0.00056 0.00045 1.97815 A129 1.97232 0.00021 0.00018 0.00160 0.00178 1.97410 A130 1.83322 -0.00007 -0.00005 -0.00206 -0.00210 1.83112 A131 1.86395 -0.00010 -0.00013 -0.00045 -0.00059 1.86337 A132 1.92108 0.00003 -0.00008 0.00095 0.00088 1.92195 A133 1.92114 0.00013 0.00026 0.00030 0.00056 1.92170 A134 1.90521 -0.00001 0.00002 -0.00013 -0.00013 1.90508 A135 1.97660 -0.00037 -0.00016 -0.00072 -0.00087 1.97573 A136 1.88033 0.00010 0.00019 0.00036 0.00055 1.88088 A137 1.88663 0.00018 -0.00010 0.00054 0.00044 1.88706 A138 1.89134 -0.00001 -0.00020 -0.00030 -0.00049 1.89085 A139 1.94698 -0.00006 -0.00003 0.00040 0.00035 1.94733 A140 1.88932 -0.00002 -0.00004 -0.00034 -0.00037 1.88894 A141 1.87014 -0.00005 0.00063 -0.00008 0.00056 1.87070 A142 1.90415 0.00007 -0.00022 0.00076 0.00054 1.90469 A143 1.92968 0.00017 -0.00031 -0.00019 -0.00049 1.92919 A144 1.92307 -0.00011 0.00000 -0.00059 -0.00061 1.92247 A145 1.93432 0.00014 -0.00002 -0.00017 -0.00022 1.93410 A146 1.86478 -0.00008 0.00010 0.00043 0.00054 1.86532 A147 1.94413 -0.00002 0.00022 -0.00241 -0.00217 1.94196 A148 1.87383 -0.00001 0.00013 -0.00067 -0.00053 1.87330 A149 1.99020 -0.00002 -0.00039 0.00297 0.00258 1.99278 A150 1.84872 -0.00002 -0.00001 -0.00024 -0.00025 1.84846 A151 1.89670 0.00025 0.00028 0.00033 0.00060 1.89730 A152 1.94045 -0.00004 -0.00038 0.00175 0.00137 1.94182 A153 1.90499 -0.00010 0.00011 -0.00100 -0.00089 1.90410 A154 1.89652 -0.00020 0.00017 -0.00188 -0.00171 1.89481 A155 1.90879 0.00003 0.00001 -0.00040 -0.00038 1.90842 A156 1.91607 0.00007 -0.00018 0.00116 0.00098 1.91705 A157 1.97894 0.00009 0.00004 0.00062 0.00066 1.97959 A158 1.86269 -0.00013 -0.00032 0.00043 0.00010 1.86279 A159 1.87663 0.00006 0.00064 -0.00370 -0.00306 1.87357 A160 1.89050 0.00001 0.00004 -0.00109 -0.00105 1.88946 A161 1.97805 0.00006 0.00002 -0.00037 -0.00035 1.97770 A162 2.15957 0.00027 0.00008 0.00059 0.00068 2.16025 A163 2.14517 -0.00033 -0.00009 -0.00026 -0.00035 2.14482 A164 1.86373 -0.00021 0.00006 -0.00032 -0.00026 1.86347 D1 0.00114 0.00008 0.00017 0.00056 0.00073 0.00187 D2 -3.10711 0.00005 0.00000 0.00060 0.00060 -3.10651 D3 3.08028 0.00002 0.00005 0.00091 0.00096 3.08124 D4 -0.02797 0.00000 -0.00011 0.00094 0.00083 -0.02714 D5 -0.30778 -0.00006 -0.00023 0.00128 0.00105 -0.30673 D6 2.89358 0.00000 -0.00012 0.00092 0.00080 2.89438 D7 2.64289 0.00013 0.00090 -0.00691 -0.00600 2.63688 D8 -0.50463 -0.00045 -0.00186 -0.01560 -0.01746 -0.52208 D9 -0.55652 0.00007 0.00079 -0.00655 -0.00576 -0.56227 D10 2.57915 -0.00051 -0.00197 -0.01524 -0.01721 2.56194 D11 0.94610 0.00002 0.00016 0.00001 0.00017 0.94627 D12 -1.11269 0.00001 0.00017 -0.00011 0.00006 -1.11263 D13 3.11227 0.00000 0.00018 -0.00036 -0.00017 3.11209 D14 -1.10928 -0.00001 0.00013 0.00025 0.00038 -1.10890 D15 3.11511 -0.00001 0.00015 0.00013 0.00028 3.11539 D16 1.05688 -0.00003 0.00016 -0.00012 0.00004 1.05692 D17 3.12987 0.00000 0.00026 -0.00037 -0.00011 3.12976 D18 1.07108 -0.00001 0.00027 -0.00049 -0.00021 1.07086 D19 -0.98715 -0.00003 0.00028 -0.00073 -0.00045 -0.98760 D20 0.86161 0.00001 0.00010 -0.00184 -0.00173 0.85988 D21 -1.22527 -0.00002 0.00005 -0.00164 -0.00158 -1.22686 D22 2.94324 -0.00014 0.00001 -0.00169 -0.00169 2.94155 D23 -2.81005 -0.00007 -0.00037 -0.00089 -0.00126 -2.81131 D24 -0.64838 -0.00014 -0.00029 -0.00130 -0.00159 -0.64997 D25 1.40909 -0.00006 -0.00030 -0.00127 -0.00157 1.40752 D26 0.80302 -0.00002 -0.00015 0.00134 0.00120 0.80422 D27 2.88503 -0.00002 -0.00012 0.00108 0.00096 2.88599 D28 -1.33525 0.00000 -0.00013 0.00131 0.00118 -1.33407 D29 2.85860 -0.00002 -0.00013 0.00108 0.00095 2.85954 D30 -1.34258 -0.00002 -0.00010 0.00081 0.00071 -1.34187 D31 0.72032 0.00000 -0.00012 0.00105 0.00093 0.72125 D32 -1.36898 0.00002 -0.00009 0.00130 0.00120 -1.36778 D33 0.71302 0.00002 -0.00007 0.00103 0.00097 0.71399 D34 2.77593 0.00004 -0.00008 0.00126 0.00119 2.77712 D35 -0.90305 0.00002 0.00005 0.00443 0.00448 -0.89857 D36 1.22865 0.00003 0.00005 0.00454 0.00459 1.23324 D37 -2.97851 0.00004 0.00006 0.00466 0.00472 -2.97379 D38 -0.27372 -0.00003 0.00004 -0.00175 -0.00172 -0.27544 D39 2.83373 -0.00001 0.00021 -0.00179 -0.00158 2.83215 D40 -2.33258 -0.00003 -0.00002 -0.00126 -0.00128 -2.33387 D41 0.77487 0.00000 0.00015 -0.00129 -0.00115 0.77372 D42 1.80086 -0.00003 0.00005 -0.00179 -0.00174 1.79912 D43 -1.37488 0.00000 0.00022 -0.00183 -0.00161 -1.37649 D44 2.85409 0.00003 0.00004 0.00506 0.00511 2.85919 D45 0.74179 0.00003 -0.00002 0.00538 0.00536 0.74715 D46 -1.40034 0.00004 0.00006 0.00494 0.00500 -1.39534 D47 2.09394 -0.00013 -0.00012 -0.00305 -0.00317 2.09077 D48 -2.10441 -0.00013 0.00014 -0.00399 -0.00386 -2.10827 D49 -0.00880 -0.00010 -0.00005 -0.00183 -0.00188 -0.01068 D50 -0.34844 -0.00048 -0.00183 0.00320 0.00137 -0.34706 D51 2.79905 0.00009 0.00092 0.01185 0.01277 2.81182 D52 -0.56996 -0.00012 0.00009 -0.01027 -0.01018 -0.58014 D53 1.57919 -0.00012 0.00013 -0.01042 -0.01029 1.56890 D54 -2.62717 -0.00009 0.00008 -0.01006 -0.00998 -2.63714 D55 -3.11344 0.00000 0.00054 0.00026 0.00080 -3.11264 D56 1.10512 0.00004 0.00037 0.00035 0.00073 1.10585 D57 -1.00810 0.00002 0.00040 -0.00037 0.00003 -1.00807 D58 1.07092 -0.00002 0.00046 -0.00025 0.00021 1.07114 D59 -0.99370 0.00002 0.00029 -0.00015 0.00014 -0.99356 D60 -3.10693 0.00000 0.00032 -0.00088 -0.00055 -3.10748 D61 -1.06995 -0.00003 0.00050 -0.00030 0.00019 -1.06975 D62 -3.13457 0.00000 0.00033 -0.00021 0.00012 -3.13445 D63 1.03538 -0.00002 0.00036 -0.00093 -0.00057 1.03481 D64 1.05832 -0.00006 -0.00008 -0.00206 -0.00213 1.05618 D65 -1.03358 -0.00003 -0.00012 -0.00268 -0.00280 -1.03637 D66 -3.05929 -0.00007 -0.00013 -0.00261 -0.00273 -3.06202 D67 2.73383 0.00002 0.00036 -0.00383 -0.00347 2.73036 D68 -0.46906 0.00000 0.00021 -0.00190 -0.00169 -0.47075 D69 -1.48201 -0.00004 0.00032 -0.00412 -0.00380 -1.48582 D70 1.59828 -0.00006 0.00016 -0.00219 -0.00202 1.59625 D71 0.57622 0.00001 0.00036 -0.00406 -0.00370 0.57252 D72 -2.62667 -0.00001 0.00021 -0.00212 -0.00192 -2.62859 D73 2.97597 0.00002 -0.00013 0.00062 0.00048 2.97645 D74 0.93298 0.00003 -0.00009 0.00050 0.00041 0.93339 D75 -1.18482 0.00008 0.00005 -0.00014 -0.00009 -1.18491 D76 0.94698 0.00002 0.00002 0.00013 0.00015 0.94713 D77 -1.09601 0.00003 0.00006 0.00001 0.00007 -1.09594 D78 3.06938 0.00008 0.00021 -0.00064 -0.00043 3.06895 D79 -1.21239 -0.00017 -0.00017 -0.00041 -0.00059 -1.21298 D80 3.02781 -0.00016 -0.00013 -0.00053 -0.00067 3.02714 D81 0.91001 -0.00011 0.00001 -0.00118 -0.00116 0.90885 D82 -1.03320 0.00005 -0.00011 0.00224 0.00214 -1.03106 D83 -3.12268 0.00005 0.00000 0.00214 0.00214 -3.12054 D84 1.08555 0.00007 0.00023 0.00170 0.00193 1.08748 D85 -2.78280 0.00027 0.00022 0.00331 0.00353 -2.77927 D86 -0.68073 0.00016 0.00025 0.00229 0.00254 -0.67819 D87 1.34020 0.00021 0.00003 0.00316 0.00319 1.34339 D88 -0.89592 -0.00004 0.00024 -0.00226 -0.00202 -0.89794 D89 1.17079 -0.00002 0.00031 -0.00283 -0.00252 1.16827 D90 -3.07755 -0.00002 0.00037 -0.00338 -0.00301 -3.08056 D91 1.12601 0.00000 0.00026 -0.00221 -0.00195 1.12405 D92 -3.09047 0.00003 0.00032 -0.00278 -0.00246 -3.09293 D93 -1.05562 0.00002 0.00038 -0.00333 -0.00295 -1.05857 D94 -3.05388 0.00002 0.00012 -0.00146 -0.00134 -3.05522 D95 -0.98717 0.00004 0.00018 -0.00203 -0.00184 -0.98901 D96 1.04768 0.00004 0.00024 -0.00258 -0.00234 1.04534 D97 0.54287 0.00003 0.00008 0.00615 0.00624 0.54911 D98 2.67993 0.00004 0.00021 0.00560 0.00580 2.68573 D99 -1.52856 0.00004 0.00013 0.00596 0.00608 -1.52248 D100 -1.15123 0.00002 -0.00057 0.00360 0.00303 -1.14820 D101 0.92430 0.00004 -0.00035 0.00204 0.00168 0.92599 D102 3.03565 0.00001 -0.00035 0.00182 0.00147 3.03712 D103 3.07592 0.00001 -0.00069 0.00457 0.00388 3.07979 D104 -1.13174 0.00003 -0.00047 0.00300 0.00253 -1.12921 D105 0.97961 -0.00001 -0.00047 0.00279 0.00232 0.98193 D106 1.04186 -0.00001 -0.00070 0.00440 0.00369 1.04556 D107 3.11739 0.00001 -0.00048 0.00283 0.00235 3.11974 D108 -1.05445 -0.00003 -0.00048 0.00262 0.00214 -1.05231 D109 1.36554 -0.00003 0.00014 -0.00051 -0.00037 1.36517 D110 -0.80000 0.00002 0.00018 -0.00062 -0.00044 -0.80043 D111 -2.86381 -0.00003 0.00021 -0.00109 -0.00088 -2.86470 D112 2.32305 -0.00001 -0.00013 0.00107 0.00095 2.32400 D113 -1.86439 -0.00002 -0.00011 0.00137 0.00126 -1.86313 D114 0.25176 0.00004 -0.00028 0.00184 0.00155 0.25331 D115 3.10137 -0.00001 -0.00002 0.00069 0.00067 3.10204 D116 0.02203 0.00001 0.00013 -0.00124 -0.00111 0.02092 D117 -1.06814 0.00000 -0.00001 -0.00081 -0.00082 -1.06896 D118 1.03919 0.00000 0.00001 -0.00089 -0.00088 1.03830 D119 3.12640 0.00000 -0.00001 -0.00076 -0.00077 3.12562 D120 -2.58975 0.00008 -0.00011 -0.00467 -0.00478 -2.59453 D121 1.58921 0.00003 -0.00011 -0.00447 -0.00459 1.58462 D122 -0.49967 0.00000 0.00000 -0.00536 -0.00537 -0.50504 D123 1.60382 0.00004 -0.00014 -0.00508 -0.00522 1.59859 D124 -0.50041 -0.00001 -0.00015 -0.00488 -0.00503 -0.50544 D125 -2.58929 -0.00004 -0.00004 -0.00577 -0.00581 -2.59510 D126 -0.53333 0.00015 0.00011 -0.00545 -0.00535 -0.53867 D127 -2.63756 0.00010 0.00010 -0.00525 -0.00515 -2.64271 D128 1.55675 0.00007 0.00021 -0.00615 -0.00593 1.55082 D129 1.24627 0.00008 0.00021 -0.00088 -0.00068 1.24559 D130 -0.83786 0.00004 0.00017 -0.00086 -0.00070 -0.83856 D131 -2.91937 0.00002 0.00015 -0.00006 0.00009 -2.91929 D132 2.08616 0.00011 -0.00035 0.01184 0.01149 2.09766 D133 -1.04106 -0.00008 0.00064 0.00352 0.00416 -1.03690 D134 -2.13101 0.00014 -0.00017 0.01135 0.01118 -2.11983 D135 1.02495 -0.00005 0.00082 0.00303 0.00385 1.02879 D136 -0.03506 0.00013 -0.00019 0.01125 0.01106 -0.02399 D137 3.12090 -0.00006 0.00080 0.00293 0.00373 3.12463 D138 1.60464 -0.00002 -0.00020 -0.00355 -0.00375 1.60089 D139 -0.44979 -0.00006 -0.00013 -0.00398 -0.00411 -0.45390 D140 -2.59255 -0.00004 -0.00023 -0.00311 -0.00335 -2.59590 D141 -0.42196 0.00002 0.00001 -0.00396 -0.00395 -0.42591 D142 -2.47639 -0.00002 0.00008 -0.00439 -0.00431 -2.48070 D143 1.66403 0.00000 -0.00002 -0.00353 -0.00355 1.66048 D144 -2.55049 0.00011 0.00013 -0.00499 -0.00486 -2.55535 D145 1.67826 0.00007 0.00020 -0.00542 -0.00522 1.67305 D146 -0.46450 0.00009 0.00010 -0.00455 -0.00445 -0.46895 D147 -0.72767 -0.00002 -0.00010 0.00518 0.00508 -0.72260 D148 -2.82359 -0.00002 -0.00002 0.00462 0.00460 -2.81899 D149 1.38590 0.00018 0.00009 0.00456 0.00465 1.39056 D150 -2.40916 -0.00019 -0.00008 -0.01458 -0.01467 -2.42383 D151 -0.27925 -0.00001 0.00023 -0.01574 -0.01551 -0.29476 D152 1.72339 -0.00021 -0.00005 -0.01556 -0.01560 1.70779 D153 1.08947 -0.00006 0.00005 -0.00223 -0.00218 1.08728 D154 -3.10062 -0.00002 -0.00002 -0.00126 -0.00128 -3.10190 D155 -1.07141 -0.00005 0.00007 -0.00173 -0.00166 -1.07307 D156 3.13002 0.00000 -0.00003 -0.00157 -0.00160 3.12841 D157 -1.06007 0.00004 -0.00010 -0.00060 -0.00070 -1.06077 D158 0.96914 0.00001 -0.00001 -0.00107 -0.00108 0.96806 D159 -1.04380 -0.00014 -0.00001 -0.00243 -0.00245 -1.04625 D160 1.04930 -0.00010 -0.00008 -0.00146 -0.00155 1.04775 D161 3.07851 -0.00013 0.00000 -0.00193 -0.00193 3.07658 D162 1.12005 0.00001 0.00103 -0.00920 -0.00816 1.11188 D163 -3.06883 0.00002 0.00101 -0.00859 -0.00759 -3.07642 D164 -0.98612 -0.00005 0.00097 -0.00896 -0.00799 -0.99411 D165 -2.68258 0.00008 -0.00008 0.00652 0.00644 -2.67615 D166 -0.60535 0.00004 0.00003 0.00617 0.00619 -0.59916 D167 1.47509 0.00006 0.00003 0.00652 0.00655 1.48164 D168 1.50266 0.00002 -0.00007 0.00536 0.00529 1.50795 D169 -2.70329 -0.00001 0.00004 0.00501 0.00505 -2.69825 D170 -0.62286 0.00000 0.00004 0.00537 0.00541 -0.61745 D171 -0.54775 0.00006 -0.00014 0.00496 0.00482 -0.54294 D172 1.52948 0.00002 -0.00004 0.00461 0.00457 1.53405 D173 -2.67327 0.00004 -0.00004 0.00497 0.00493 -2.66834 D174 1.46120 0.00008 0.00018 0.01973 0.01991 1.48111 D175 -0.67437 0.00011 0.00019 0.02003 0.02023 -0.65414 D176 -2.75539 0.00010 0.00022 0.01959 0.01981 -2.73558 D177 2.69523 0.00024 -0.00033 0.00458 0.00426 2.69949 D178 -1.50141 0.00013 -0.00017 0.00354 0.00337 -1.49804 D179 0.61479 0.00012 -0.00057 0.00545 0.00488 0.61967 D180 -3.02179 -0.00008 0.00111 -0.00669 -0.00557 -3.02736 D181 0.10472 0.00011 0.00007 0.00206 0.00214 0.10686 D182 -0.99716 0.00008 -0.00072 0.00432 0.00360 -0.99356 D183 1.11881 0.00009 -0.00067 0.00472 0.00405 1.12286 D184 -3.08570 0.00009 -0.00069 0.00441 0.00372 -3.08199 D185 -2.57477 -0.00008 -0.00093 0.00567 0.00474 -2.57003 D186 1.59466 -0.00005 -0.00074 0.00447 0.00374 1.59840 D187 -0.49671 -0.00003 -0.00063 0.00442 0.00379 -0.49292 D188 1.68449 0.00007 -0.00092 0.00853 0.00761 1.69210 D189 -0.42927 0.00009 -0.00073 0.00733 0.00661 -0.42266 D190 -2.52064 0.00011 -0.00062 0.00728 0.00666 -2.51398 D191 -0.51605 -0.00007 -0.00088 0.00540 0.00452 -0.51154 D192 -2.62981 -0.00005 -0.00069 0.00420 0.00352 -2.62629 D193 1.56200 -0.00003 -0.00058 0.00415 0.00357 1.56557 D194 -0.68274 -0.00010 0.00067 -0.00724 -0.00656 -0.68930 D195 -2.73779 -0.00001 0.00056 -0.00501 -0.00445 -2.74224 D196 1.54478 0.00014 0.00077 -0.00385 -0.00307 1.54171 D197 2.46950 -0.00011 -0.00101 -0.00495 -0.00597 2.46353 D198 -0.70176 -0.00003 -0.00050 -0.00608 -0.00659 -0.70835 D199 -1.74199 -0.00005 -0.00080 -0.00557 -0.00637 -1.74836 D200 1.36994 0.00003 -0.00029 -0.00670 -0.00699 1.36295 D201 0.23899 -0.00017 -0.00096 -0.00776 -0.00871 0.23028 D202 -2.93226 -0.00009 -0.00045 -0.00888 -0.00933 -2.94159 D203 1.58279 0.00006 -0.00056 0.01269 0.01213 1.59492 D204 -0.51241 0.00003 -0.00024 0.01173 0.01149 -0.50092 D205 -2.58612 0.00019 -0.00055 0.01266 0.01210 -2.57403 D206 -0.47763 -0.00013 -0.00096 0.01216 0.01121 -0.46643 D207 -2.57283 -0.00016 -0.00064 0.01120 0.01056 -2.56227 D208 1.63663 0.00001 -0.00095 0.01213 0.01117 1.64781 D209 -2.58634 0.00013 -0.00061 0.01311 0.01250 -2.57384 D210 1.60165 0.00010 -0.00030 0.01215 0.01185 1.61350 D211 -0.47207 0.00027 -0.00061 0.01307 0.01246 -0.45960 D212 1.18146 0.00026 0.00024 -0.00337 -0.00315 1.17832 D213 -0.90441 0.00006 -0.00020 -0.00386 -0.00407 -0.90847 D214 -2.94173 -0.00020 -0.00008 -0.00453 -0.00462 -2.94634 D215 0.57365 -0.00014 0.00187 -0.00469 -0.00282 0.57083 D216 2.70706 -0.00009 0.00202 -0.00440 -0.00238 2.70468 D217 -1.54287 0.00012 0.00209 -0.00385 -0.00175 -1.54463 D218 -0.58656 0.00000 0.00098 -0.01206 -0.01109 -0.59765 D219 1.44963 0.00001 0.00117 -0.01270 -0.01153 1.43810 D220 -2.82219 -0.00007 0.00134 -0.01398 -0.01265 -2.83484 D221 1.49988 -0.00002 0.00077 -0.01175 -0.01098 1.48890 D222 -2.74711 -0.00001 0.00097 -0.01238 -0.01142 -2.75854 D223 -0.73575 -0.00009 0.00113 -0.01366 -0.01254 -0.74829 D224 -2.66579 -0.00001 0.00042 -0.01211 -0.01169 -2.67748 D225 -0.62961 0.00001 0.00061 -0.01274 -0.01213 -0.64174 D226 1.38176 -0.00008 0.00078 -0.01403 -0.01325 1.36851 D227 -3.02772 -0.00006 -0.01130 0.03541 0.02412 -3.00360 D228 -0.90256 -0.00007 -0.01112 0.03574 0.02460 -0.87796 D229 1.20371 0.00005 -0.01161 0.03618 0.02457 1.22827 D230 -1.02347 -0.00018 -0.00032 0.00166 0.00134 -1.02213 D231 1.06319 -0.00002 -0.00011 0.00194 0.00182 1.06501 D232 -3.13317 -0.00007 -0.00009 0.00101 0.00091 -3.13226 D233 -3.05407 -0.00015 -0.00051 0.00162 0.00112 -3.05296 D234 -0.96742 0.00001 -0.00029 0.00189 0.00160 -0.96582 D235 1.11941 -0.00004 -0.00028 0.00097 0.00069 1.12010 D236 1.18691 -0.00010 -0.00035 0.00064 0.00029 1.18720 D237 -3.00962 0.00005 -0.00013 0.00091 0.00077 -3.00885 D238 -0.92279 0.00000 -0.00012 -0.00002 -0.00014 -0.92293 D239 1.11615 0.00002 0.00017 -0.01181 -0.01164 1.10450 D240 -1.08912 -0.00013 0.00034 -0.01197 -0.01162 -1.10074 D241 3.13740 -0.00010 0.00040 -0.01265 -0.01224 3.12516 D242 -0.01641 -0.00014 0.00045 -0.00620 -0.00575 -0.02216 D243 -3.12862 -0.00023 -0.00006 -0.00509 -0.00516 -3.13378 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.079406 0.001800 NO RMS Displacement 0.017493 0.001200 NO Predicted change in Energy=-3.208081D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 16:02:09 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 -7.403327 0.815605 0.701706 2 6 0 -5.547350 -0.115996 -0.502621 3 6 0 -6.415129 -0.055519 -1.760011 4 6 0 -7.845127 -0.481368 -1.382729 5 6 0 -8.279040 0.211589 -0.118975 6 1 0 -6.017465 -0.764684 -2.489732 7 1 0 -8.505239 -0.184076 -2.210613 8 1 0 -9.331311 0.263062 0.140498 9 1 0 -5.614404 -1.106693 -0.040206 10 8 0 -6.053155 0.859957 0.469739 11 8 0 -4.248414 0.244496 -0.797604 12 8 0 -6.390316 1.218712 -2.371322 13 1 0 -6.594036 1.880840 -1.690748 14 8 0 -7.824372 -1.908829 -1.249967 15 1 0 -8.623516 -2.179022 -0.770937 16 6 0 -7.885615 1.566574 1.919373 17 8 0 -7.096950 1.661712 3.004880 18 8 0 -8.972890 2.099559 1.917060 19 6 0 -5.994588 0.772104 3.270473 20 1 0 -6.200286 -0.237170 2.901093 21 1 0 -5.072419 1.155207 2.830951 22 1 0 -5.912978 0.745090 4.358912 23 6 0 -2.204056 -1.036929 -0.598601 24 6 0 -0.872721 0.800997 -1.270479 25 6 0 -1.778204 1.817301 -0.546317 26 6 0 -2.513005 1.139860 0.622135 27 6 0 -3.211928 -0.140104 0.127123 28 1 0 -1.431558 -1.351456 0.120338 29 1 0 -2.528836 2.140921 -1.282987 30 1 0 -1.765152 0.865629 1.373743 31 1 0 -3.646167 -0.681149 0.973512 32 1 0 -0.478855 1.232260 -2.199390 33 8 0 -1.585395 -0.344382 -1.682770 34 8 0 0.194121 0.477604 -0.403744 35 8 0 -1.050560 2.924997 -0.047739 36 1 0 -0.293092 3.101501 -0.633049 37 8 0 -3.418361 2.007801 1.273527 38 1 0 -4.217724 2.063035 0.720270 39 6 0 -2.852380 -2.314875 -1.117044 40 8 0 -2.178985 -2.850863 -2.141009 41 8 0 -3.833634 -2.814559 -0.604406 42 6 0 -2.710578 -4.090614 -2.646736 43 1 0 -2.696827 -4.856877 -1.867581 44 1 0 -3.737175 -3.950582 -2.993495 45 1 0 -2.057969 -4.368198 -3.474066 46 6 0 2.593643 0.677548 -0.426447 47 6 0 3.726121 -1.255892 0.361188 48 6 0 2.949446 -2.017547 -0.748481 49 6 0 1.476275 -1.586296 -0.707068 50 6 0 1.363455 -0.066048 -1.008828 51 1 0 3.376293 0.720078 -1.191300 52 1 0 3.011040 -3.090003 -0.519983 53 1 0 0.908858 -2.143936 -1.455847 54 1 0 1.339845 0.090498 -2.091043 55 1 0 3.745218 -1.831924 1.290015 56 8 0 3.087856 -0.026161 0.723420 57 8 0 5.029152 -1.008041 -0.096394 58 8 0 3.448581 -1.741149 -2.040584 59 1 0 4.363917 -2.075376 -2.067235 60 8 0 0.912827 -1.929080 0.555669 61 1 0 1.121107 -1.207844 1.172231 62 6 0 2.203262 2.106179 -0.074600 63 8 0 2.367202 2.403719 1.211448 64 8 0 1.777638 2.868312 -0.922990 65 6 0 1.872958 3.700747 1.626277 66 1 0 2.338972 4.491149 1.034151 67 1 0 0.788104 3.725473 1.503226 68 1 0 2.148724 3.786854 2.676697 69 6 0 7.393721 -1.495953 0.055520 70 6 0 7.457680 0.856995 -0.482744 71 6 0 6.643477 1.287996 0.757018 72 6 0 6.321905 0.089052 1.667976 73 6 0 6.096422 -1.181973 0.837491 74 1 0 8.004971 -2.168305 0.668593 75 1 0 5.702976 1.739828 0.410715 76 1 0 7.205825 -0.081788 2.292851 77 1 0 5.859661 -2.022084 1.500137 78 1 0 6.782454 0.615795 -1.311737 79 8 0 8.216345 -0.346449 -0.162208 80 8 0 8.336054 1.819058 -0.913836 81 1 0 8.638044 2.299907 -0.119840 82 8 0 7.421141 2.251056 1.456193 83 1 0 6.972187 2.429729 2.297804 84 8 0 5.267584 0.391924 2.561904 85 1 0 4.460313 0.566395 2.036209 86 6 0 7.133994 -2.225525 -1.283140 87 8 0 7.933672 -1.814348 -2.274259 88 8 0 6.314030 -3.105373 -1.422071 89 1 0 8.503898 -1.104270 -1.902742 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1307096 0.0231770 0.0211431 Leave Link 202 at Sat Mar 29 16:02:09 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 7768.2548937795 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 Sat Mar 29 16:02:09 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= 9.97D-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= 703 704 704 704 704 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 16:02:12 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 Sat Mar 29 16:02:12 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= 0.001981 -0.000571 0.002079 Rot= 1.000000 0.000222 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= -2856.87386778820 Leave Link 401 at Sat Mar 29 16:02:17 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= 660000000 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= -2856.97352546999 DIIS: error= 7.34D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97352546999 IErMin= 1 ErrMin= 7.34D-04 ErrMax= 7.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-04 BMatP= 8.72D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.34D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.386 Goal= None Shift= 0.000 RMSDP=6.54D-05 MaxDP=3.87D-03 OVMax= 4.79D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 6.54D-05 CP: 1.00D+00 E= -2856.97509139343 Delta-E= -0.001565923438 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97509139343 IErMin= 2 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-05 BMatP= 8.72D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: -0.458D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.458D-01 0.105D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=1.50D-03 DE=-1.57D-03 OVMax= 2.27D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.32D-05 CP: 1.00D+00 1.06D+00 E= -2856.97507899169 Delta-E= 0.000012401744 Rises=F Damp=F DIIS: error= 2.76D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97509139343 IErMin= 2 ErrMin= 1.31D-04 ErrMax= 2.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-05 BMatP= 2.14D-05 IDIUse=3 WtCom= 3.76D-01 WtEn= 6.24D-01 Coeff-Com: -0.479D-01 0.665D+00 0.383D+00 Coeff-En: 0.000D+00 0.615D+00 0.385D+00 Coeff: -0.180D-01 0.633D+00 0.385D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=8.53D-06 MaxDP=1.20D-03 DE= 1.24D-05 OVMax= 1.96D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.87D-06 CP: 1.00D+00 1.07D+00 4.30D-01 E= -2856.97511369332 Delta-E= -0.000034701638 Rises=F Damp=F DIIS: error= 8.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97511369332 IErMin= 4 ErrMin= 8.31D-05 ErrMax= 8.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-06 BMatP= 2.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-01 0.224D+00 0.223D+00 0.572D+00 Coeff: -0.199D-01 0.224D+00 0.223D+00 0.572D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=3.11D-04 DE=-3.47D-05 OVMax= 4.95D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.97505231681 Delta-E= 0.000061376517 Rises=F Damp=F DIIS: error= 6.76D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97505231681 IErMin= 1 ErrMin= 6.76D-05 ErrMax= 6.76D-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= 0.204 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=3.11D-04 DE= 6.14D-05 OVMax= 3.49D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.00D+00 E= -2856.97505843404 Delta-E= -0.000006117229 Rises=F Damp=F DIIS: error= 4.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97505843404 IErMin= 2 ErrMin= 4.28D-05 ErrMax= 4.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 7.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D+00 0.824D+00 Coeff: 0.176D+00 0.824D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.58D-06 MaxDP=3.24D-04 DE=-6.12D-06 OVMax= 5.37D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.58D-06 CP: 1.00D+00 1.00D+00 E= -2856.97505748679 Delta-E= 0.000000947248 Rises=F Damp=F DIIS: error= 6.96D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97505843404 IErMin= 2 ErrMin= 4.28D-05 ErrMax= 6.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-06 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-02 0.592D+00 0.411D+00 Coeff: -0.247D-02 0.592D+00 0.411D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=2.34D-04 DE= 9.47D-07 OVMax= 3.82D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.44D-07 CP: 1.00D+00 1.01D+00 4.11D-01 E= -2856.97505929177 Delta-E= -0.000001804981 Rises=F Damp=F DIIS: error= 8.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97505929177 IErMin= 4 ErrMin= 8.02D-06 ErrMax= 8.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-08 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.574D-02 0.358D+00 0.263D+00 0.385D+00 Coeff: -0.574D-02 0.358D+00 0.263D+00 0.385D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.64D-07 MaxDP=3.10D-05 DE=-1.80D-06 OVMax= 4.90D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 1.00D+00 1.01D+00 4.21D-01 4.82D-01 E= -2856.97505933677 Delta-E= -0.000000045005 Rises=F Damp=F DIIS: error= 5.68D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97505933677 IErMin= 5 ErrMin= 5.68D-07 ErrMax= 5.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-10 BMatP= 5.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-02 0.123D+00 0.916D-01 0.163D+00 0.624D+00 Coeff: -0.221D-02 0.123D+00 0.916D-01 0.163D+00 0.624D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.98D-08 MaxDP=2.39D-06 DE=-4.50D-08 OVMax= 4.03D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.65D-08 CP: 1.00D+00 1.01D+00 4.22D-01 4.89D-01 8.78D-01 E= -2856.97505933707 Delta-E= -0.000000000293 Rises=F Damp=F DIIS: error= 2.74D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97505933707 IErMin= 6 ErrMin= 2.74D-07 ErrMax= 2.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 6.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-03 0.164D-01 0.126D-01 0.346D-01 0.339D+00 0.598D+00 Coeff: -0.396D-03 0.164D-01 0.126D-01 0.346D-01 0.339D+00 0.598D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=1.17D-06 DE=-2.93D-10 OVMax= 2.42D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 1.01D+00 4.22D-01 4.97D-01 9.16D-01 CP: 7.33D-01 E= -2856.97505933755 Delta-E= -0.000000000482 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97505933755 IErMin= 7 ErrMin= 1.56D-07 ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-11 BMatP= 1.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-04-0.182D-02-0.105D-02 0.572D-02 0.153D+00 0.374D+00 Coeff-Com: 0.470D+00 Coeff: -0.376D-04-0.182D-02-0.105D-02 0.572D-02 0.153D+00 0.374D+00 Coeff: 0.470D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.36D-09 MaxDP=6.53D-07 DE=-4.82D-10 OVMax= 1.11D-06 SCF Done: E(RB3LYP) = -2856.97505934 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0086 KE= 2.832515244027D+03 PE=-2.222870503855D+04 EE= 8.770959841405D+03 Leave Link 502 at Sat Mar 29 16:05:11 2014, MaxMem= 1048576000 cpu: 1379.9 (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 Sat Mar 29 16:05:11 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 Sat Mar 29 16:05:11 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 Sat Mar 29 16:06:06 2014, MaxMem= 1048576000 cpu: 438.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.96331207D+00-1.13893947D+00 9.99230518D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044363 -0.000226236 -0.000000572 2 6 -0.000346477 -0.000017295 0.000359680 3 6 0.000029131 0.000002361 -0.000041161 4 6 0.000037334 -0.000046941 -0.000059926 5 6 -0.000007522 -0.000030443 0.000007720 6 1 0.000026455 -0.000040121 -0.000036027 7 1 -0.000035379 -0.000016635 0.000006752 8 1 -0.000017855 0.000032669 0.000011239 9 1 -0.000006297 -0.000013917 -0.000067112 10 8 0.000251524 0.000064948 -0.000259814 11 8 0.000033080 0.000341644 0.000065037 12 8 -0.000006599 0.000011885 0.000000784 13 1 0.000021058 0.000004797 0.000030663 14 8 0.000025407 0.000086745 0.000071987 15 1 -0.000009822 0.000000326 -0.000045331 16 6 0.000350940 0.000315253 -0.000282764 17 8 -0.000101287 0.000028217 0.000151785 18 8 -0.000097687 -0.000112969 0.000142946 19 6 -0.000077295 -0.000189058 0.000002111 20 1 0.000043727 0.000020375 0.000051768 21 1 0.000002203 0.000107995 -0.000051926 22 1 0.000015595 0.000013406 0.000061214 23 6 0.000025961 -0.000147465 0.000117867 24 6 -0.000091448 -0.000415510 0.000254677 25 6 -0.000172873 0.000231864 -0.000063278 26 6 0.000037386 -0.000187860 -0.000048780 27 6 0.000048609 -0.000073482 -0.000174168 28 1 0.000010179 -0.000055904 0.000053096 29 1 0.000029358 0.000097037 0.000035924 30 1 -0.000021936 0.000009762 0.000019487 31 1 0.000003616 0.000062664 0.000045322 32 1 0.000093992 -0.000084486 -0.000029475 33 8 0.000258865 0.000165266 -0.000028086 34 8 -0.000059501 -0.000016718 -0.000228966 35 8 0.000130114 0.000092299 0.000088675 36 1 -0.000045972 0.000022715 -0.000006457 37 8 -0.000354406 -0.000057487 0.000087571 38 1 0.000008705 0.000004856 -0.000058104 39 6 0.000005988 0.000241769 -0.000219757 40 8 -0.000034412 -0.000052905 0.000078507 41 8 0.000072032 -0.000172329 0.000054711 42 6 -0.000024976 -0.000029354 0.000013623 43 1 0.000004177 -0.000027397 0.000022559 44 1 -0.000031430 0.000016323 -0.000010968 45 1 0.000027986 -0.000002686 -0.000026729 46 6 -0.000112923 0.000179119 -0.000224560 47 6 0.000170673 0.000212538 0.000335488 48 6 -0.000116388 -0.000017579 0.000076401 49 6 -0.000002086 0.000110376 -0.000052420 50 6 0.000075691 0.000157615 0.000013216 51 1 0.000021836 0.000002375 -0.000014360 52 1 -0.000008600 0.000001150 -0.000042533 53 1 -0.000008228 0.000025699 -0.000066048 54 1 -0.000055955 -0.000015991 -0.000005157 55 1 -0.000010195 0.000012724 -0.000005185 56 8 -0.000095763 0.000010327 -0.000064444 57 8 -0.000142709 -0.000196948 -0.000181371 58 8 0.000009755 -0.000122114 -0.000146147 59 1 -0.000098733 0.000003161 0.000037108 60 8 -0.000062837 -0.000204026 0.000072312 61 1 0.000009733 0.000098203 -0.000061454 62 6 0.000130805 0.000004330 -0.000620233 63 8 -0.000068454 0.000049768 0.000505350 64 8 -0.000078520 -0.000129499 0.000073369 65 6 0.000145763 -0.000193131 -0.000012206 66 1 -0.000071070 0.000027387 -0.000061112 67 1 -0.000072451 0.000014160 -0.000052428 68 1 0.000030748 0.000008375 0.000027505 69 6 0.000249784 0.000024079 0.000097384 70 6 -0.000306546 0.000106287 0.000091752 71 6 0.000635926 -0.000423119 -0.000395950 72 6 -0.000239232 0.000092788 -0.000128608 73 6 0.000023643 0.000123543 0.000070005 74 1 -0.000011577 -0.000051709 -0.000036676 75 1 -0.000077520 0.000121767 -0.000057741 76 1 0.000018253 0.000010073 0.000043825 77 1 0.000057151 -0.000003095 0.000056938 78 1 -0.000141241 0.000043195 -0.000063441 79 8 -0.000049087 0.000338164 -0.000013073 80 8 0.000094354 -0.000099230 0.000419127 81 1 -0.000155000 -0.000169906 -0.000207125 82 8 0.000054472 0.000253892 -0.000011177 83 1 -0.000049975 0.000260017 0.000344459 84 8 0.000379427 -0.000041336 0.000098791 85 1 -0.000210425 -0.000336553 0.000137874 86 6 0.000179412 -0.000187199 -0.000018772 87 8 -0.000250587 0.000001339 -0.000189517 88 8 0.000031045 0.000161436 -0.000008851 89 1 0.000171748 -0.000220432 0.000143382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635926 RMS 0.000146715 Leave Link 716 at Sat Mar 29 16:06:06 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 0.000789003 RMS 0.000131081 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 = .13108D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 26 27 28 29 DE= -1.42D-05 DEPred=-3.21D-05 R= 4.43D-01 Trust test= 4.43D-01 RLast= 1.04D-01 DXMaxT set to 6.87D-01 ITU= 0 1 1 1 -1 -1 1 1 1 1 1 1 0 0 0 0 -1 1 0 -1 ITU= 0 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00083 0.00238 0.00379 0.00516 0.00534 Eigenvalues --- 0.00547 0.00587 0.00600 0.00616 0.00697 Eigenvalues --- 0.00748 0.00881 0.00978 0.01024 0.01112 Eigenvalues --- 0.01177 0.01260 0.01280 0.01357 0.01390 Eigenvalues --- 0.01401 0.01414 0.01473 0.01516 0.01534 Eigenvalues --- 0.01565 0.01569 0.01593 0.01712 0.01780 Eigenvalues --- 0.01816 0.01976 0.02040 0.02208 0.02223 Eigenvalues --- 0.02304 0.02383 0.02541 0.02889 0.02970 Eigenvalues --- 0.03142 0.03334 0.03428 0.03652 0.03893 Eigenvalues --- 0.03926 0.04084 0.04239 0.04401 0.04444 Eigenvalues --- 0.04483 0.04547 0.04722 0.04743 0.04759 Eigenvalues --- 0.04816 0.04910 0.04914 0.04945 0.05069 Eigenvalues --- 0.05128 0.05268 0.05339 0.05359 0.05418 Eigenvalues --- 0.05504 0.05614 0.05685 0.05760 0.05899 Eigenvalues --- 0.05914 0.06062 0.06209 0.06361 0.06422 Eigenvalues --- 0.06438 0.06653 0.06726 0.06742 0.06786 Eigenvalues --- 0.06933 0.06963 0.07142 0.07253 0.07317 Eigenvalues --- 0.07365 0.07441 0.07502 0.07630 0.07936 Eigenvalues --- 0.08091 0.08484 0.08664 0.08891 0.09428 Eigenvalues --- 0.09571 0.09756 0.09805 0.10151 0.10235 Eigenvalues --- 0.10356 0.10632 0.10688 0.10812 0.10846 Eigenvalues --- 0.11743 0.11809 0.12092 0.12181 0.12861 Eigenvalues --- 0.13101 0.14722 0.15153 0.15684 0.15806 Eigenvalues --- 0.15884 0.15942 0.15986 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16008 Eigenvalues --- 0.16024 0.16037 0.16058 0.16116 0.16202 Eigenvalues --- 0.16291 0.16639 0.16674 0.16773 0.17156 Eigenvalues --- 0.17221 0.17722 0.17812 0.18675 0.18764 Eigenvalues --- 0.18977 0.19443 0.19592 0.19798 0.19946 Eigenvalues --- 0.20260 0.20796 0.21077 0.21280 0.21745 Eigenvalues --- 0.22754 0.23247 0.23613 0.24022 0.24291 Eigenvalues --- 0.24555 0.24861 0.24972 0.25010 0.25063 Eigenvalues --- 0.25111 0.25290 0.25490 0.25640 0.25825 Eigenvalues --- 0.26479 0.26618 0.26932 0.27187 0.27420 Eigenvalues --- 0.27450 0.27558 0.27767 0.27875 0.28141 Eigenvalues --- 0.28520 0.29430 0.29842 0.30249 0.30487 Eigenvalues --- 0.30510 0.30607 0.30717 0.30730 0.30757 Eigenvalues --- 0.30789 0.30810 0.30939 0.30978 0.31013 Eigenvalues --- 0.31068 0.31119 0.31126 0.31158 0.31167 Eigenvalues --- 0.31276 0.31482 0.31571 0.31613 0.31652 Eigenvalues --- 0.31739 0.31781 0.31876 0.31915 0.31940 Eigenvalues --- 0.31948 0.31968 0.32323 0.32971 0.33507 Eigenvalues --- 0.33978 0.35005 0.35135 0.36871 0.37872 Eigenvalues --- 0.38170 0.39040 0.39695 0.40551 0.40759 Eigenvalues --- 0.40911 0.40988 0.41189 0.41841 0.42024 Eigenvalues --- 0.42213 0.42408 0.42678 0.42854 0.43214 Eigenvalues --- 0.43498 0.43693 0.43805 0.44098 0.44589 Eigenvalues --- 0.44859 0.45326 0.46781 0.47201 0.47350 Eigenvalues --- 0.52273 0.52555 0.52803 0.53140 0.53252 Eigenvalues --- 0.53575 0.53625 0.53667 0.53725 0.53852 Eigenvalues --- 0.53996 0.54038 0.54171 0.54387 0.55049 Eigenvalues --- 0.60142 0.77335 0.89351 0.89620 0.89915 Eigenvalues --- 0.90419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.77582515D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.82D-04 SmlDif= 1.00D-05 RMS Error= 0.3627781109D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.63253 0.51508 -0.11629 -0.10927 0.07796 Iteration 1 RMS(Cart)= 0.01736088 RMS(Int)= 0.00004284 Iteration 2 RMS(Cart)= 0.00010283 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000300 ITry= 1 IFail=0 DXMaxC= 1.03D-01 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53901 0.00004 0.00002 -0.00006 -0.00004 2.53897 R2 2.59019 -0.00006 -0.00003 0.00013 0.00011 2.59030 R3 2.85297 0.00011 0.00003 0.00006 0.00009 2.85306 R4 2.88932 -0.00005 0.00004 -0.00016 -0.00012 2.88920 R5 2.06992 -0.00002 -0.00009 0.00013 0.00004 2.06996 R6 2.77334 -0.00025 0.00022 -0.00040 -0.00018 2.77316 R7 2.60769 -0.00004 -0.00006 0.00006 0.00000 2.60769 R8 2.90833 -0.00001 0.00001 -0.00009 -0.00008 2.90825 R9 2.06451 0.00006 -0.00004 0.00016 0.00012 2.06463 R10 2.67113 0.00000 -0.00007 0.00016 0.00009 2.67122 R11 2.84436 0.00006 0.00000 0.00012 0.00012 2.84448 R12 2.07829 0.00001 -0.00002 0.00002 0.00000 2.07829 R13 2.70944 -0.00009 0.00002 -0.00013 -0.00010 2.70933 R14 2.05037 0.00002 -0.00001 0.00006 0.00004 2.05042 R15 2.72366 -0.00006 -0.00001 0.00001 -0.00001 2.72365 R16 1.83517 0.00002 0.00000 0.00000 0.00000 1.83518 R17 1.83323 -0.00001 0.00000 0.00001 0.00001 1.83324 R18 2.54192 0.00011 0.00003 -0.00001 0.00002 2.54194 R19 2.28824 0.00004 -0.00003 0.00004 0.00001 2.28826 R20 2.72353 0.00003 0.00014 -0.00045 -0.00031 2.72322 R21 2.06784 -0.00004 -0.00003 0.00005 0.00002 2.06786 R22 2.06175 0.00006 -0.00008 0.00016 0.00008 2.06183 R23 2.06326 0.00006 -0.00005 0.00013 0.00008 2.06334 R24 2.89491 0.00018 0.00008 0.00014 0.00022 2.89513 R25 2.08089 0.00006 0.00000 0.00001 0.00001 2.08090 R26 2.69760 0.00010 -0.00006 0.00001 -0.00005 2.69756 R27 2.87974 0.00004 0.00003 0.00007 0.00010 2.87985 R28 2.91360 0.00036 0.00004 0.00035 0.00039 2.91399 R29 2.07353 0.00003 -0.00002 0.00000 -0.00002 2.07352 R30 2.66564 -0.00015 -0.00003 -0.00024 -0.00026 2.66538 R31 2.66844 -0.00026 -0.00007 0.00043 0.00036 2.66880 R32 2.90560 0.00009 -0.00005 0.00011 0.00006 2.90565 R33 2.07944 -0.00002 -0.00006 0.00009 0.00003 2.07947 R34 2.67584 0.00016 0.00008 -0.00021 -0.00014 2.67570 R35 2.91032 -0.00030 -0.00010 -0.00017 -0.00027 2.91006 R36 2.06958 0.00000 -0.00001 0.00004 0.00004 2.06961 R37 2.67067 0.00020 0.00009 -0.00025 -0.00016 2.67051 R38 2.06808 0.00000 -0.00002 0.00006 0.00004 2.06812 R39 2.69180 0.00003 -0.00001 0.00031 0.00030 2.69210 R40 1.83945 -0.00003 0.00005 -0.00010 -0.00005 1.83940 R41 1.84006 0.00003 0.00002 -0.00004 -0.00002 1.84003 R42 2.52775 -0.00005 -0.00003 -0.00007 -0.00010 2.52765 R43 2.29533 0.00004 -0.00002 0.00006 0.00004 2.29537 R44 2.72234 0.00005 0.00000 0.00003 0.00004 2.72238 R45 2.06528 0.00003 -0.00003 0.00008 0.00005 2.06533 R46 2.06470 0.00004 -0.00002 0.00006 0.00004 2.06474 R47 2.05922 0.00004 -0.00003 0.00008 0.00006 2.05927 R48 2.93088 -0.00019 -0.00008 -0.00040 -0.00048 2.93040 R49 2.06953 0.00003 -0.00006 0.00023 0.00017 2.06970 R50 2.71335 0.00019 0.00027 -0.00100 -0.00074 2.71262 R51 2.87660 -0.00024 -0.00011 0.00024 0.00014 2.87673 R52 2.93651 0.00041 0.00014 -0.00022 -0.00007 2.93644 R53 2.06569 -0.00001 -0.00002 -0.00001 -0.00002 2.06566 R54 2.70623 0.00006 0.00031 -0.00094 -0.00064 2.70559 R55 2.65148 0.00015 -0.00024 0.00083 0.00059 2.65207 R56 2.90178 0.00011 -0.00010 0.00012 0.00003 2.90180 R57 2.07540 -0.00001 -0.00006 0.00007 0.00001 2.07541 R58 2.66917 0.00005 -0.00011 0.00056 0.00045 2.66962 R59 2.93665 0.00000 0.00003 0.00026 0.00029 2.93694 R60 2.06456 0.00004 -0.00003 0.00014 0.00011 2.06467 R61 2.69210 0.00006 -0.00003 0.00049 0.00046 2.69256 R62 2.06686 0.00000 -0.00001 0.00006 0.00005 2.06690 R63 2.70003 0.00054 0.00002 0.00032 0.00034 2.70037 R64 1.84213 -0.00010 -0.00008 -0.00003 -0.00011 1.84202 R65 1.83577 0.00004 0.00005 -0.00026 -0.00021 1.83556 R66 2.51364 0.00037 -0.00006 0.00044 0.00038 2.51402 R67 2.30033 -0.00011 0.00008 -0.00025 -0.00017 2.30015 R68 2.73759 -0.00017 -0.00003 -0.00008 -0.00011 2.73748 R69 2.06363 0.00002 0.00001 -0.00002 -0.00001 2.06361 R70 2.06375 0.00008 -0.00002 0.00010 0.00008 2.06383 R71 2.05871 0.00004 -0.00002 0.00004 0.00003 2.05874 R72 2.92331 0.00015 -0.00053 0.00082 0.00029 2.92360 R73 2.07142 0.00000 -0.00001 0.00004 0.00002 2.07145 R74 2.70269 0.00013 0.00004 0.00029 0.00033 2.70302 R75 2.92251 0.00016 -0.00019 0.00042 0.00023 2.92274 R76 2.91882 -0.00031 -0.00014 0.00084 0.00070 2.91952 R77 2.07124 0.00013 -0.00009 0.00032 0.00022 2.07147 R78 2.75576 -0.00002 -0.00004 0.00021 0.00017 2.75593 R79 2.59309 -0.00029 0.00041 -0.00081 -0.00040 2.59269 R80 2.90964 0.00014 0.00021 -0.00136 -0.00115 2.90849 R81 2.07751 0.00013 0.00000 0.00008 0.00008 2.07759 R82 2.68653 0.00051 -0.00027 0.00096 0.00069 2.68722 R83 2.90062 0.00000 -0.00015 0.00028 0.00013 2.90076 R84 2.07093 0.00004 0.00003 -0.00005 -0.00002 2.07091 R85 2.67410 -0.00006 -0.00031 0.00049 0.00018 2.67428 R86 2.07091 0.00002 -0.00008 0.00018 0.00010 2.07100 R87 1.84463 -0.00030 -0.00004 0.00002 -0.00001 1.84462 R88 1.83390 0.00037 -0.00011 0.00066 0.00055 1.83445 R89 1.85008 0.00004 -0.00003 0.00006 0.00003 1.85012 R90 2.52889 -0.00008 -0.00011 0.00063 0.00052 2.52941 R91 2.28787 -0.00014 0.00004 -0.00033 -0.00029 2.28759 R92 1.85866 -0.00001 0.00006 -0.00020 -0.00015 1.85852 A1 2.15700 0.00000 -0.00009 0.00017 0.00008 2.15707 A2 2.10373 0.00002 -0.00004 0.00009 0.00005 2.10378 A3 2.02092 -0.00001 0.00013 -0.00029 -0.00016 2.02076 A4 1.92645 -0.00007 0.00013 -0.00012 0.00001 1.92646 A5 1.89965 0.00010 -0.00011 0.00021 0.00010 1.89975 A6 1.92636 0.00016 0.00012 -0.00024 -0.00011 1.92625 A7 1.87618 0.00010 -0.00006 0.00035 0.00030 1.87648 A8 1.96508 0.00003 0.00007 0.00009 0.00016 1.96524 A9 1.86746 -0.00034 -0.00018 -0.00027 -0.00046 1.86700 A10 1.89105 -0.00007 -0.00001 0.00002 0.00001 1.89106 A11 1.89340 0.00003 0.00007 -0.00024 -0.00018 1.89322 A12 1.96206 -0.00001 0.00004 -0.00007 -0.00004 1.96203 A13 1.89900 0.00003 -0.00012 0.00023 0.00011 1.89910 A14 1.95171 0.00003 0.00009 -0.00031 -0.00022 1.95149 A15 1.86493 0.00000 -0.00007 0.00039 0.00032 1.86524 A16 1.92442 -0.00004 0.00010 -0.00020 -0.00011 1.92431 A17 1.87378 0.00002 0.00002 -0.00002 -0.00001 1.87377 A18 1.85952 0.00002 -0.00006 0.00001 -0.00005 1.85948 A19 1.91192 0.00000 0.00002 0.00006 0.00008 1.91200 A20 1.96577 0.00000 -0.00002 -0.00005 -0.00008 1.96570 A21 1.92572 0.00000 -0.00005 0.00021 0.00016 1.92588 A22 2.13166 -0.00002 0.00008 -0.00018 -0.00009 2.13157 A23 2.05410 -0.00001 -0.00002 0.00007 0.00005 2.05415 A24 2.09695 0.00003 -0.00006 0.00009 0.00003 2.09698 A25 2.01541 -0.00004 -0.00009 0.00010 0.00001 2.01542 A26 2.06016 -0.00039 0.00004 -0.00024 -0.00021 2.05995 A27 1.88375 -0.00003 -0.00010 0.00011 0.00001 1.88376 A28 1.88714 0.00000 -0.00001 0.00007 0.00006 1.88720 A29 2.09296 0.00032 0.00011 0.00044 0.00056 2.09352 A30 2.09931 -0.00007 -0.00007 0.00000 -0.00007 2.09923 A31 2.09078 -0.00025 0.00000 -0.00040 -0.00039 2.09039 A32 2.15737 0.00018 -0.00005 0.00055 0.00050 2.15787 A33 1.94264 0.00012 -0.00006 0.00031 0.00025 1.94289 A34 1.93426 -0.00018 -0.00002 -0.00004 -0.00006 1.93421 A35 1.82984 0.00001 -0.00004 0.00007 0.00002 1.82986 A36 1.92492 0.00004 0.00012 -0.00016 -0.00004 1.92488 A37 1.90471 -0.00001 0.00003 -0.00010 -0.00006 1.90465 A38 1.92528 0.00002 -0.00003 -0.00008 -0.00011 1.92517 A39 1.89596 -0.00003 0.00019 0.00007 0.00026 1.89622 A40 1.94004 -0.00010 -0.00015 0.00040 0.00024 1.94028 A41 1.95218 0.00017 0.00037 -0.00080 -0.00042 1.95176 A42 1.90752 0.00004 -0.00033 0.00035 0.00003 1.90755 A43 1.85568 -0.00006 -0.00001 -0.00018 -0.00019 1.85549 A44 1.91011 -0.00001 -0.00008 0.00016 0.00008 1.91018 A45 1.92768 0.00005 0.00018 -0.00024 -0.00006 1.92762 A46 1.95605 0.00002 -0.00020 0.00070 0.00050 1.95655 A47 1.88217 0.00001 0.00005 0.00014 0.00019 1.88236 A48 1.82663 -0.00006 0.00002 -0.00044 -0.00042 1.82621 A49 1.91606 -0.00014 0.00045 -0.00123 -0.00078 1.91528 A50 1.95535 0.00012 -0.00047 0.00099 0.00052 1.95587 A51 1.92535 -0.00013 -0.00011 0.00007 -0.00004 1.92531 A52 1.85463 0.00004 -0.00001 0.00025 0.00024 1.85487 A53 1.95976 0.00007 0.00011 -0.00011 0.00000 1.95976 A54 1.88843 0.00000 0.00001 -0.00011 -0.00010 1.88834 A55 1.89934 0.00006 0.00004 -0.00009 -0.00004 1.89930 A56 1.93499 -0.00005 -0.00005 -0.00001 -0.00006 1.93494 A57 1.91644 0.00002 0.00001 -0.00034 -0.00033 1.91610 A58 1.88128 0.00000 0.00021 -0.00016 0.00005 1.88134 A59 1.96690 0.00014 -0.00008 0.00033 0.00025 1.96715 A60 1.89904 0.00004 -0.00004 0.00034 0.00030 1.89934 A61 1.94748 -0.00025 -0.00019 0.00001 -0.00019 1.94729 A62 1.84929 0.00005 0.00011 -0.00016 -0.00005 1.84925 A63 1.90223 0.00036 0.00033 -0.00037 -0.00004 1.90220 A64 1.88684 -0.00042 -0.00054 0.00029 -0.00024 1.88660 A65 1.92068 0.00002 0.00012 -0.00018 -0.00006 1.92062 A66 1.91797 0.00014 0.00005 0.00033 0.00038 1.91835 A67 1.91560 -0.00005 0.00028 -0.00035 -0.00007 1.91554 A68 1.92024 -0.00006 -0.00026 0.00028 0.00002 1.92026 A69 1.97241 0.00009 -0.00024 0.00096 0.00072 1.97313 A70 2.03407 0.00021 -0.00003 0.00008 0.00005 2.03412 A71 1.90711 0.00000 0.00025 -0.00063 -0.00038 1.90673 A72 1.87429 -0.00007 -0.00013 0.00022 0.00009 1.87438 A73 1.96307 0.00012 -0.00014 0.00033 0.00018 1.96324 A74 2.14730 0.00004 0.00013 -0.00040 -0.00028 2.14703 A75 2.17115 -0.00017 -0.00005 -0.00006 -0.00011 2.17104 A76 2.01285 -0.00002 -0.00001 0.00001 0.00000 2.01285 A77 1.92672 0.00001 0.00001 -0.00004 -0.00003 1.92670 A78 1.92606 -0.00002 0.00001 0.00001 0.00002 1.92608 A79 1.83875 -0.00001 0.00002 -0.00006 -0.00004 1.83871 A80 1.90492 0.00001 0.00000 0.00001 0.00001 1.90494 A81 1.93386 0.00000 -0.00002 0.00002 0.00000 1.93386 A82 1.93308 0.00001 -0.00002 0.00005 0.00004 1.93311 A83 1.89993 0.00010 -0.00015 0.00013 -0.00002 1.89990 A84 1.91638 0.00001 0.00001 -0.00021 -0.00020 1.91618 A85 1.91064 -0.00026 -0.00029 0.00103 0.00075 1.91139 A86 1.90959 0.00000 -0.00010 0.00069 0.00059 1.91018 A87 1.88416 0.00006 0.00018 -0.00059 -0.00041 1.88374 A88 1.94242 0.00008 0.00034 -0.00103 -0.00069 1.94173 A89 1.93609 -0.00007 -0.00030 0.00031 0.00001 1.93609 A90 1.95925 -0.00022 -0.00021 0.00018 -0.00003 1.95922 A91 1.89427 0.00029 0.00020 -0.00083 -0.00062 1.89365 A92 1.81870 0.00015 0.00037 0.00001 0.00038 1.81907 A93 1.93261 -0.00002 -0.00001 0.00010 0.00008 1.93269 A94 1.92273 -0.00014 -0.00005 0.00028 0.00024 1.92296 A95 1.89926 0.00004 -0.00010 0.00077 0.00066 1.89993 A96 1.87762 -0.00003 -0.00008 0.00016 0.00008 1.87770 A97 1.96136 0.00013 0.00001 0.00034 0.00034 1.96171 A98 1.89910 0.00003 -0.00005 -0.00027 -0.00032 1.89879 A99 1.88466 -0.00011 0.00008 -0.00024 -0.00016 1.88450 A100 1.94078 -0.00005 0.00015 -0.00075 -0.00060 1.94017 A101 1.91682 -0.00002 -0.00008 0.00079 0.00071 1.91752 A102 1.91392 0.00004 -0.00021 0.00043 0.00022 1.91415 A103 1.91322 -0.00004 0.00012 -0.00155 -0.00143 1.91180 A104 1.90555 -0.00002 0.00008 -0.00014 -0.00005 1.90550 A105 1.95929 0.00004 -0.00008 0.00018 0.00011 1.95940 A106 1.85383 0.00000 0.00017 0.00027 0.00044 1.85426 A107 1.88456 -0.00014 0.00013 0.00000 0.00014 1.88469 A108 1.92888 0.00007 -0.00013 -0.00036 -0.00049 1.92839 A109 1.92620 0.00004 -0.00015 -0.00001 -0.00015 1.92604 A110 1.91615 0.00003 -0.00010 0.00021 0.00011 1.91626 A111 1.89657 0.00000 0.00016 -0.00005 0.00012 1.89669 A112 1.91105 0.00001 0.00008 0.00020 0.00029 1.91133 A113 1.95163 0.00006 -0.00013 0.00070 0.00057 1.95220 A114 2.04770 0.00079 0.00034 0.00023 0.00057 2.04827 A115 1.86475 -0.00008 -0.00006 -0.00042 -0.00048 1.86427 A116 1.87458 -0.00018 -0.00003 -0.00004 -0.00006 1.87451 A117 1.98428 -0.00009 0.00032 -0.00117 -0.00085 1.98343 A118 2.11317 0.00001 -0.00033 0.00134 0.00101 2.11418 A119 2.18571 0.00009 -0.00001 -0.00017 -0.00018 2.18553 A120 2.02092 -0.00019 0.00007 -0.00002 0.00005 2.02097 A121 1.92535 0.00003 0.00006 -0.00014 -0.00008 1.92527 A122 1.90384 -0.00003 -0.00001 0.00003 0.00001 1.90385 A123 1.83434 0.00002 0.00004 -0.00010 -0.00006 1.83428 A124 1.92456 -0.00007 -0.00003 0.00010 0.00007 1.92463 A125 1.93648 0.00003 -0.00010 0.00024 0.00015 1.93663 A126 1.93725 0.00003 0.00005 -0.00015 -0.00010 1.93715 A127 1.88538 0.00003 0.00019 -0.00035 -0.00015 1.88522 A128 1.97815 -0.00019 -0.00017 -0.00077 -0.00094 1.97721 A129 1.97410 -0.00004 -0.00097 0.00168 0.00071 1.97481 A130 1.83112 0.00008 0.00093 -0.00084 0.00008 1.83121 A131 1.86337 -0.00008 0.00066 -0.00118 -0.00052 1.86285 A132 1.92195 0.00020 -0.00042 0.00117 0.00077 1.92272 A133 1.92170 -0.00001 -0.00006 0.00058 0.00052 1.92222 A134 1.90508 0.00012 0.00031 -0.00024 0.00005 1.90513 A135 1.97573 -0.00012 -0.00004 -0.00066 -0.00069 1.97503 A136 1.88088 0.00004 0.00004 0.00076 0.00081 1.88169 A137 1.88706 0.00011 -0.00022 0.00046 0.00024 1.88730 A138 1.89085 -0.00013 -0.00003 -0.00084 -0.00087 1.88999 A139 1.94733 -0.00011 0.00000 -0.00111 -0.00114 1.94619 A140 1.88894 -0.00005 0.00043 -0.00048 -0.00004 1.88890 A141 1.87070 0.00014 0.00014 0.00157 0.00173 1.87243 A142 1.90469 0.00007 -0.00006 0.00054 0.00048 1.90517 A143 1.92919 0.00007 -0.00070 0.00028 -0.00041 1.92877 A144 1.92247 -0.00013 0.00023 -0.00083 -0.00061 1.92186 A145 1.93410 0.00005 -0.00018 -0.00091 -0.00111 1.93299 A146 1.86532 -0.00008 -0.00020 -0.00007 -0.00027 1.86505 A147 1.94196 0.00036 0.00105 -0.00009 0.00097 1.94293 A148 1.87330 0.00008 0.00022 -0.00056 -0.00034 1.87296 A149 1.99278 -0.00028 -0.00098 0.00254 0.00156 1.99435 A150 1.84846 -0.00014 0.00013 -0.00110 -0.00098 1.84748 A151 1.89730 -0.00012 -0.00071 0.00008 -0.00063 1.89667 A152 1.94182 0.00018 -0.00009 0.00193 0.00184 1.94366 A153 1.90410 0.00009 0.00015 0.00024 0.00039 1.90449 A154 1.89481 0.00002 0.00064 -0.00281 -0.00218 1.89263 A155 1.90842 0.00001 0.00038 0.00010 0.00048 1.90890 A156 1.91705 -0.00018 -0.00036 0.00042 0.00006 1.91711 A157 1.97959 0.00007 0.00003 0.00088 0.00091 1.98050 A158 1.86279 -0.00013 -0.00015 -0.00028 -0.00043 1.86236 A159 1.87357 0.00040 -0.00001 -0.00076 -0.00077 1.87280 A160 1.88946 0.00031 0.00041 -0.00034 0.00008 1.88953 A161 1.97770 0.00025 0.00007 0.00016 0.00023 1.97793 A162 2.16025 -0.00012 -0.00039 0.00050 0.00011 2.16036 A163 2.14482 -0.00014 0.00030 -0.00061 -0.00032 2.14450 A164 1.86347 -0.00013 0.00010 -0.00031 -0.00021 1.86326 D1 0.00187 -0.00003 -0.00009 0.00044 0.00036 0.00223 D2 -3.10651 -0.00001 -0.00002 0.00082 0.00080 -3.10571 D3 3.08124 -0.00005 -0.00013 -0.00015 -0.00028 3.08095 D4 -0.02714 -0.00003 -0.00007 0.00023 0.00016 -0.02698 D5 -0.30673 0.00002 -0.00047 0.00065 0.00018 -0.30654 D6 2.89438 0.00004 -0.00042 0.00121 0.00079 2.89517 D7 2.63688 -0.00004 -0.00081 -0.00806 -0.00887 2.62801 D8 -0.52208 0.00015 0.00410 -0.00544 -0.00133 -0.52342 D9 -0.56227 -0.00006 -0.00086 -0.00859 -0.00946 -0.57173 D10 2.56194 0.00013 0.00405 -0.00597 -0.00192 2.56003 D11 0.94627 0.00004 -0.00013 0.00052 0.00039 0.94666 D12 -1.11263 0.00002 -0.00001 0.00037 0.00035 -1.11227 D13 3.11209 0.00002 0.00001 0.00009 0.00010 3.11219 D14 -1.10890 -0.00011 -0.00007 0.00004 -0.00003 -1.10893 D15 3.11539 -0.00012 0.00005 -0.00012 -0.00007 3.11532 D16 1.05692 -0.00013 0.00007 -0.00039 -0.00033 1.05660 D17 3.12976 0.00015 0.00015 0.00038 0.00052 3.13028 D18 1.07086 0.00014 0.00026 0.00023 0.00049 1.07135 D19 -0.98760 0.00013 0.00028 -0.00005 0.00023 -0.98737 D20 0.85988 0.00008 0.00054 -0.00089 -0.00035 0.85953 D21 -1.22686 0.00005 0.00048 -0.00107 -0.00058 -1.22744 D22 2.94155 0.00014 0.00053 -0.00122 -0.00069 2.94086 D23 -2.81131 0.00002 0.00023 -0.00038 -0.00015 -2.81146 D24 -0.64997 0.00007 0.00054 -0.00065 -0.00011 -0.65008 D25 1.40752 0.00001 0.00040 -0.00034 0.00005 1.40758 D26 0.80422 -0.00001 -0.00038 0.00080 0.00042 0.80464 D27 2.88599 -0.00002 -0.00029 0.00074 0.00045 2.88644 D28 -1.33407 0.00000 -0.00037 0.00098 0.00061 -1.33346 D29 2.85954 0.00000 -0.00038 0.00065 0.00028 2.85982 D30 -1.34187 -0.00001 -0.00029 0.00059 0.00031 -1.34156 D31 0.72125 0.00001 -0.00037 0.00083 0.00046 0.72172 D32 -1.36778 0.00003 -0.00048 0.00109 0.00061 -1.36717 D33 0.71399 0.00003 -0.00039 0.00103 0.00064 0.71463 D34 2.77712 0.00004 -0.00047 0.00127 0.00079 2.77791 D35 -0.89857 0.00005 -0.00044 0.00440 0.00396 -0.89461 D36 1.23324 -0.00003 -0.00036 0.00415 0.00379 1.23703 D37 -2.97379 0.00003 -0.00050 0.00449 0.00400 -2.96980 D38 -0.27544 0.00000 0.00051 -0.00113 -0.00063 -0.27606 D39 2.83215 -0.00002 0.00044 -0.00152 -0.00108 2.83106 D40 -2.33387 0.00000 0.00042 -0.00102 -0.00060 -2.33447 D41 0.77372 -0.00003 0.00035 -0.00141 -0.00106 0.77266 D42 1.79912 0.00000 0.00048 -0.00129 -0.00081 1.79831 D43 -1.37649 -0.00003 0.00041 -0.00168 -0.00127 -1.37775 D44 2.85919 0.00000 -0.00063 0.00527 0.00465 2.86384 D45 0.74715 0.00004 -0.00069 0.00555 0.00486 0.75201 D46 -1.39534 0.00003 -0.00067 0.00536 0.00470 -1.39065 D47 2.09077 0.00029 0.00248 0.00220 0.00468 2.09545 D48 -2.10827 0.00042 0.00242 0.00256 0.00498 -2.10329 D49 -0.01068 0.00011 0.00185 0.00297 0.00482 -0.00586 D50 -0.34706 0.00011 0.00175 0.00830 0.01005 -0.33702 D51 2.81182 -0.00009 -0.00314 0.00568 0.00254 2.81436 D52 -0.58014 -0.00001 0.00200 -0.00889 -0.00690 -0.58704 D53 1.56890 0.00001 0.00209 -0.00890 -0.00681 1.56209 D54 -2.63714 -0.00006 0.00202 -0.00898 -0.00696 -2.64410 D55 -3.11264 -0.00016 -0.00085 0.00172 0.00087 -3.11177 D56 1.10585 0.00005 -0.00043 0.00139 0.00096 1.10681 D57 -1.00807 0.00006 -0.00032 0.00106 0.00074 -1.00734 D58 1.07114 -0.00012 -0.00048 0.00099 0.00052 1.07166 D59 -0.99356 0.00009 -0.00005 0.00066 0.00061 -0.99295 D60 -3.10748 0.00010 0.00006 0.00033 0.00039 -3.10710 D61 -1.06975 -0.00016 -0.00053 0.00107 0.00055 -1.06921 D62 -3.13445 0.00006 -0.00010 0.00074 0.00064 -3.13381 D63 1.03481 0.00007 0.00001 0.00041 0.00042 1.03523 D64 1.05618 -0.00015 0.00050 -0.00246 -0.00196 1.05423 D65 -1.03637 -0.00007 0.00057 -0.00302 -0.00245 -1.03882 D66 -3.06202 -0.00001 0.00081 -0.00309 -0.00228 -3.06430 D67 2.73036 0.00001 0.00030 -0.00177 -0.00147 2.72890 D68 -0.47075 -0.00010 -0.00087 -0.00421 -0.00508 -0.47582 D69 -1.48582 0.00003 0.00073 -0.00224 -0.00150 -1.48732 D70 1.59625 -0.00008 -0.00043 -0.00468 -0.00511 1.59114 D71 0.57252 0.00003 0.00030 -0.00184 -0.00154 0.57098 D72 -2.62859 -0.00008 -0.00087 -0.00428 -0.00515 -2.63374 D73 2.97645 -0.00002 0.00051 -0.00125 -0.00074 2.97571 D74 0.93339 0.00002 0.00057 -0.00130 -0.00073 0.93265 D75 -1.18491 0.00001 0.00057 -0.00139 -0.00082 -1.18573 D76 0.94713 0.00001 0.00050 -0.00099 -0.00049 0.94664 D77 -1.09594 0.00005 0.00056 -0.00104 -0.00048 -1.09642 D78 3.06895 0.00004 0.00056 -0.00113 -0.00057 3.06838 D79 -1.21298 -0.00017 0.00120 -0.00280 -0.00161 -1.21458 D80 3.02714 -0.00013 0.00125 -0.00285 -0.00160 3.02554 D81 0.90885 -0.00014 0.00125 -0.00294 -0.00169 0.90716 D82 -1.03106 -0.00001 -0.00077 0.00247 0.00170 -1.02937 D83 -3.12054 -0.00004 -0.00089 0.00265 0.00176 -3.11878 D84 1.08748 0.00010 -0.00120 0.00388 0.00268 1.09016 D85 -2.77927 0.00010 -0.00216 0.00328 0.00112 -2.77815 D86 -0.67819 0.00008 -0.00165 0.00236 0.00071 -0.67749 D87 1.34339 -0.00001 -0.00162 0.00164 0.00001 1.34340 D88 -0.89794 -0.00003 -0.00004 -0.00044 -0.00048 -0.89842 D89 1.16827 0.00003 0.00005 -0.00032 -0.00028 1.16799 D90 -3.08056 0.00017 0.00027 -0.00043 -0.00016 -3.08072 D91 1.12405 -0.00006 -0.00011 -0.00017 -0.00027 1.12378 D92 -3.09293 0.00001 -0.00003 -0.00005 -0.00007 -3.09300 D93 -1.05857 0.00015 0.00020 -0.00015 0.00005 -1.05852 D94 -3.05522 -0.00008 -0.00013 -0.00029 -0.00043 -3.05564 D95 -0.98901 -0.00001 -0.00005 -0.00017 -0.00022 -0.98924 D96 1.04534 0.00013 0.00017 -0.00028 -0.00011 1.04524 D97 0.54911 0.00007 -0.00051 0.00657 0.00607 0.55517 D98 2.68573 0.00000 -0.00055 0.00653 0.00599 2.69172 D99 -1.52248 0.00001 -0.00054 0.00634 0.00580 -1.51668 D100 -1.14820 -0.00017 -0.00026 0.00084 0.00058 -1.14762 D101 0.92599 0.00010 -0.00015 0.00076 0.00061 0.92659 D102 3.03712 0.00010 0.00006 0.00072 0.00078 3.03790 D103 3.07979 -0.00020 -0.00050 0.00103 0.00053 3.08032 D104 -1.12921 0.00007 -0.00039 0.00095 0.00056 -1.12865 D105 0.98193 0.00006 -0.00017 0.00091 0.00073 0.98266 D106 1.04556 -0.00015 -0.00050 0.00102 0.00051 1.04607 D107 3.11974 0.00012 -0.00039 0.00093 0.00054 3.12028 D108 -1.05231 0.00012 -0.00018 0.00089 0.00072 -1.05159 D109 1.36517 -0.00007 0.00084 -0.00195 -0.00110 1.36407 D110 -0.80043 -0.00002 0.00104 -0.00175 -0.00070 -0.80114 D111 -2.86470 0.00003 0.00113 -0.00206 -0.00093 -2.86563 D112 2.32400 -0.00017 -0.00067 0.00057 -0.00010 2.32390 D113 -1.86313 -0.00018 -0.00079 0.00062 -0.00017 -1.86331 D114 0.25331 -0.00010 -0.00086 0.00063 -0.00024 0.25307 D115 3.10204 -0.00004 -0.00055 -0.00121 -0.00176 3.10028 D116 0.02092 0.00006 0.00063 0.00128 0.00191 0.02283 D117 -1.06896 0.00000 0.00004 -0.00070 -0.00066 -1.06962 D118 1.03830 0.00001 0.00006 -0.00071 -0.00065 1.03765 D119 3.12562 0.00000 0.00005 -0.00067 -0.00062 3.12500 D120 -2.59453 0.00003 0.00135 -0.00726 -0.00591 -2.60044 D121 1.58462 0.00002 0.00149 -0.00694 -0.00546 1.57916 D122 -0.50504 0.00000 0.00135 -0.00729 -0.00594 -0.51098 D123 1.59859 -0.00004 0.00156 -0.00805 -0.00649 1.59210 D124 -0.50544 -0.00005 0.00170 -0.00774 -0.00604 -0.51149 D125 -2.59510 -0.00007 0.00156 -0.00809 -0.00653 -2.60163 D126 -0.53867 0.00002 0.00131 -0.00730 -0.00599 -0.54466 D127 -2.64271 0.00001 0.00145 -0.00699 -0.00554 -2.64825 D128 1.55082 -0.00001 0.00131 -0.00734 -0.00602 1.54479 D129 1.24559 0.00016 -0.00005 0.00125 0.00120 1.24679 D130 -0.83856 0.00003 0.00019 0.00079 0.00098 -0.83758 D131 -2.91929 -0.00010 -0.00017 0.00172 0.00155 -2.91774 D132 2.09766 -0.00011 -0.00096 0.00858 0.00762 2.10527 D133 -1.03690 0.00004 0.00071 0.00929 0.01001 -1.02689 D134 -2.11983 -0.00009 -0.00120 0.00897 0.00777 -2.11206 D135 1.02879 0.00006 0.00047 0.00969 0.01016 1.03896 D136 -0.02399 0.00000 -0.00101 0.00882 0.00782 -0.01618 D137 3.12463 0.00014 0.00067 0.00954 0.01020 3.13484 D138 1.60089 0.00002 0.00149 -0.00454 -0.00304 1.59785 D139 -0.45390 -0.00002 0.00165 -0.00472 -0.00307 -0.45697 D140 -2.59590 -0.00002 0.00152 -0.00411 -0.00259 -2.59849 D141 -0.42591 0.00001 0.00136 -0.00486 -0.00350 -0.42941 D142 -2.48070 -0.00003 0.00152 -0.00505 -0.00353 -2.48423 D143 1.66048 -0.00003 0.00140 -0.00444 -0.00304 1.65744 D144 -2.55535 0.00014 0.00142 -0.00477 -0.00334 -2.55869 D145 1.67305 0.00010 0.00158 -0.00495 -0.00337 1.66968 D146 -0.46895 0.00010 0.00145 -0.00434 -0.00289 -0.47184 D147 -0.72260 -0.00002 -0.00152 0.00550 0.00397 -0.71862 D148 -2.81899 0.00008 -0.00127 0.00502 0.00375 -2.81524 D149 1.39056 0.00009 -0.00144 0.00477 0.00332 1.39388 D150 -2.42383 0.00013 0.00625 -0.00894 -0.00269 -2.42652 D151 -0.29476 0.00022 0.00600 -0.00903 -0.00303 -0.29779 D152 1.70779 0.00031 0.00642 -0.00880 -0.00239 1.70541 D153 1.08728 0.00004 0.00040 -0.00230 -0.00191 1.08538 D154 -3.10190 0.00003 0.00031 -0.00171 -0.00140 -3.10330 D155 -1.07307 0.00003 0.00047 -0.00203 -0.00156 -1.07463 D156 3.12841 0.00004 0.00021 -0.00183 -0.00162 3.12680 D157 -1.06077 0.00003 0.00013 -0.00123 -0.00111 -1.06188 D158 0.96806 0.00003 0.00029 -0.00155 -0.00127 0.96679 D159 -1.04625 -0.00007 0.00040 -0.00303 -0.00262 -1.04887 D160 1.04775 -0.00008 0.00032 -0.00243 -0.00211 1.04564 D161 3.07658 -0.00008 0.00048 -0.00275 -0.00227 3.07431 D162 1.11188 0.00000 0.00263 -0.00780 -0.00517 1.10671 D163 -3.07642 0.00005 0.00255 -0.00679 -0.00424 -3.08066 D164 -0.99411 -0.00002 0.00263 -0.00771 -0.00508 -0.99920 D165 -2.67615 0.00014 -0.00187 0.00849 0.00662 -2.66953 D166 -0.59916 0.00002 -0.00185 0.00840 0.00656 -0.59261 D167 1.48164 0.00004 -0.00165 0.00860 0.00694 1.48858 D168 1.50795 0.00011 -0.00161 0.00756 0.00595 1.51390 D169 -2.69825 -0.00001 -0.00159 0.00747 0.00588 -2.69237 D170 -0.61745 0.00001 -0.00140 0.00767 0.00627 -0.61118 D171 -0.54294 0.00010 -0.00183 0.00720 0.00537 -0.53756 D172 1.53405 -0.00002 -0.00181 0.00712 0.00531 1.53936 D173 -2.66834 0.00000 -0.00162 0.00731 0.00569 -2.66264 D174 1.48111 0.00001 -0.00070 0.01644 0.01574 1.49685 D175 -0.65414 0.00004 -0.00062 0.01640 0.01578 -0.63836 D176 -2.73558 0.00004 -0.00078 0.01629 0.01551 -2.72007 D177 2.69949 0.00040 0.00132 0.01327 0.01460 2.71409 D178 -1.49804 0.00046 0.00161 0.01103 0.01263 -1.48541 D179 0.61967 0.00041 0.00120 0.01296 0.01416 0.63383 D180 -3.02736 0.00014 0.00116 -0.00069 0.00047 -3.02688 D181 0.10686 -0.00001 -0.00060 -0.00143 -0.00202 0.10484 D182 -0.99356 0.00009 -0.00224 0.00563 0.00338 -0.99017 D183 1.12286 0.00000 -0.00225 0.00568 0.00342 1.12628 D184 -3.08199 0.00004 -0.00218 0.00547 0.00329 -3.07870 D185 -2.57003 0.00008 0.00053 -0.00277 -0.00224 -2.57227 D186 1.59840 -0.00008 0.00068 -0.00348 -0.00280 1.59559 D187 -0.49292 0.00012 0.00051 -0.00237 -0.00186 -0.49478 D188 1.69210 0.00007 -0.00064 -0.00107 -0.00171 1.69039 D189 -0.42266 -0.00008 -0.00049 -0.00178 -0.00227 -0.42493 D190 -2.51398 0.00011 -0.00066 -0.00067 -0.00133 -2.51531 D191 -0.51154 -0.00002 0.00090 -0.00346 -0.00257 -0.51410 D192 -2.62629 -0.00017 0.00104 -0.00417 -0.00313 -2.62942 D193 1.56557 0.00002 0.00088 -0.00306 -0.00218 1.56339 D194 -0.68930 0.00010 0.00066 -0.00032 0.00035 -0.68895 D195 -2.74224 0.00012 -0.00007 0.00104 0.00098 -2.74126 D196 1.54171 0.00007 -0.00113 0.00231 0.00118 1.54289 D197 2.46353 0.00007 0.00395 0.00384 0.00778 2.47131 D198 -0.70835 0.00011 0.00303 0.00565 0.00868 -0.69966 D199 -1.74836 0.00004 0.00405 0.00361 0.00766 -1.74070 D200 1.36295 0.00008 0.00314 0.00542 0.00856 1.37151 D201 0.23028 0.00019 0.00528 0.00257 0.00786 0.23814 D202 -2.94159 0.00023 0.00437 0.00438 0.00876 -2.93283 D203 1.59492 0.00001 -0.00029 0.00751 0.00721 1.60214 D204 -0.50092 0.00003 -0.00048 0.00783 0.00734 -0.49358 D205 -2.57403 0.00013 -0.00106 0.00820 0.00714 -2.56689 D206 -0.46643 -0.00010 -0.00049 0.00638 0.00589 -0.46054 D207 -2.56227 -0.00009 -0.00068 0.00670 0.00602 -2.55625 D208 1.64781 0.00001 -0.00126 0.00708 0.00582 1.65362 D209 -2.57384 0.00005 -0.00064 0.00806 0.00742 -2.56642 D210 1.61350 0.00007 -0.00084 0.00838 0.00755 1.62105 D211 -0.45960 0.00017 -0.00142 0.00876 0.00734 -0.45226 D212 1.17832 0.00012 -0.00013 -0.00163 -0.00177 1.17655 D213 -0.90847 0.00005 -0.00026 -0.00263 -0.00289 -0.91137 D214 -2.94634 -0.00003 0.00000 -0.00313 -0.00314 -2.94949 D215 0.57083 -0.00002 0.00448 -0.00446 0.00001 0.57084 D216 2.70468 -0.00004 0.00421 -0.00383 0.00038 2.70506 D217 -1.54463 0.00000 0.00412 -0.00314 0.00100 -1.54363 D218 -0.59765 0.00005 0.00089 -0.00898 -0.00810 -0.60574 D219 1.43810 0.00012 0.00093 -0.01017 -0.00924 1.42886 D220 -2.83484 0.00010 0.00151 -0.01157 -0.01006 -2.84490 D221 1.48890 -0.00004 0.00137 -0.00992 -0.00855 1.48036 D222 -2.75854 0.00003 0.00142 -0.01110 -0.00969 -2.76823 D223 -0.74829 0.00001 0.00199 -0.01251 -0.01052 -0.75881 D224 -2.67748 -0.00011 0.00117 -0.01042 -0.00925 -2.68673 D225 -0.64174 -0.00004 0.00122 -0.01161 -0.01040 -0.65213 D226 1.36851 -0.00006 0.00179 -0.01301 -0.01122 1.35729 D227 -3.00360 -0.00006 -0.02452 0.02266 -0.00185 -3.00545 D228 -0.87796 -0.00006 -0.02485 0.02247 -0.00239 -0.88035 D229 1.22827 -0.00001 -0.02524 0.02278 -0.00246 1.22582 D230 -1.02213 0.00010 0.00029 0.00747 0.00776 -1.01437 D231 1.06501 0.00007 -0.00023 0.00695 0.00671 1.07172 D232 -3.13226 -0.00001 0.00040 0.00562 0.00602 -3.12624 D233 -3.05296 0.00012 0.00051 0.00836 0.00887 -3.04409 D234 -0.96582 0.00009 -0.00001 0.00784 0.00783 -0.95799 D235 1.12010 0.00001 0.00062 0.00651 0.00714 1.12723 D236 1.18720 0.00040 0.00077 0.00864 0.00941 1.19661 D237 -3.00885 0.00037 0.00026 0.00811 0.00837 -3.00048 D238 -0.92293 0.00029 0.00089 0.00679 0.00767 -0.91525 D239 1.10450 0.00027 0.00306 -0.00556 -0.00251 1.10199 D240 -1.10074 0.00013 0.00322 -0.00632 -0.00309 -1.10383 D241 3.12516 0.00028 0.00342 -0.00632 -0.00290 3.12226 D242 -0.02216 0.00029 0.00090 0.00290 0.00380 -0.01836 D243 -3.13378 0.00025 0.00182 0.00108 0.00290 -3.13088 Item Value Threshold Converged? Maximum Force 0.000789 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.103188 0.001800 NO RMS Displacement 0.017378 0.001200 NO Predicted change in Energy=-3.080269D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 16:06:07 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 -7.395053 0.827840 0.709603 2 6 0 -5.547194 -0.115676 -0.497878 3 6 0 -6.418440 -0.054118 -1.752737 4 6 0 -7.849244 -0.472306 -1.370152 5 6 0 -8.276172 0.226261 -0.107033 6 1 0 -6.026140 -0.766955 -2.481877 7 1 0 -8.510367 -0.174302 -2.196973 8 1 0 -9.327507 0.284274 0.154938 9 1 0 -5.617196 -1.105081 -0.033090 10 8 0 -6.045291 0.864901 0.473670 11 8 0 -4.247662 0.238655 -0.797654 12 8 0 -6.389747 1.218688 -2.366954 13 1 0 -6.584883 1.883512 -1.686489 14 8 0 -7.834551 -1.899395 -1.233236 15 1 0 -8.635629 -2.164997 -0.754860 16 6 0 -7.869988 1.584905 1.926445 17 8 0 -7.082609 1.670561 3.013683 18 8 0 -8.953792 2.124933 1.924933 19 6 0 -5.984458 0.775216 3.276535 20 1 0 -6.196150 -0.233028 2.907692 21 1 0 -5.061315 1.153562 2.834832 22 1 0 -5.900291 0.747739 4.364810 23 6 0 -2.204638 -1.045761 -0.603543 24 6 0 -0.872904 0.792212 -1.276001 25 6 0 -1.776544 1.808439 -0.549000 26 6 0 -2.509323 1.130232 0.620317 27 6 0 -3.210180 -0.148360 0.124938 28 1 0 -1.431728 -1.363021 0.113756 29 1 0 -2.528612 2.133261 -1.283695 30 1 0 -1.760081 0.854656 1.370076 31 1 0 -3.643799 -0.689911 0.971349 32 1 0 -0.481327 1.223913 -2.205665 33 8 0 -1.586182 -0.352875 -1.687581 34 8 0 0.196918 0.468914 -0.412603 35 8 0 -1.047372 2.915209 -0.050806 36 1 0 -0.294246 3.095030 -0.640646 37 8 0 -3.412832 1.997740 1.274660 38 1 0 -4.212984 2.054837 0.722758 39 6 0 -2.856285 -2.321744 -1.122813 40 8 0 -2.186696 -2.856776 -2.149704 41 8 0 -3.834696 -2.822810 -0.606055 42 6 0 -2.720381 -4.095889 -2.654842 43 1 0 -2.703388 -4.863163 -1.876710 44 1 0 -3.748425 -3.955433 -2.997187 45 1 0 -2.071137 -4.372384 -3.485218 46 6 0 2.596235 0.670790 -0.442492 47 6 0 3.726498 -1.260167 0.353923 48 6 0 2.953442 -2.023250 -0.757238 49 6 0 1.479621 -1.593712 -0.720943 50 6 0 1.365093 -0.073223 -1.021643 51 1 0 3.378832 0.709259 -1.207740 52 1 0 3.015205 -3.095507 -0.527833 53 1 0 0.915314 -2.151590 -1.471977 54 1 0 1.337933 0.084142 -2.103681 55 1 0 3.740870 -1.834083 1.284129 56 8 0 3.088895 -0.028722 0.710113 57 8 0 5.032019 -1.015899 -0.099427 58 8 0 3.456012 -1.748170 -2.048551 59 1 0 4.373049 -2.077890 -2.070368 60 8 0 0.913652 -1.938728 0.540332 61 1 0 1.106829 -1.211170 1.154204 62 6 0 2.208985 2.101618 -0.095838 63 8 0 2.383125 2.405416 1.187612 64 8 0 1.774844 2.859151 -0.943905 65 6 0 1.892276 3.704416 1.600093 66 1 0 2.351092 4.491608 0.998163 67 1 0 0.806072 3.727479 1.488833 68 1 0 2.179393 3.796916 2.646938 69 6 0 7.399671 -1.484060 0.061969 70 6 0 7.442877 0.873032 -0.464298 71 6 0 6.616743 1.288674 0.773278 72 6 0 6.309540 0.081981 1.677916 73 6 0 6.095772 -1.185910 0.839451 74 1 0 8.014672 -2.152822 0.675241 75 1 0 5.671258 1.727690 0.423944 76 1 0 7.197018 -0.083637 2.299125 77 1 0 5.862882 -2.031537 1.496517 78 1 0 6.775536 0.631385 -1.299678 79 8 0 8.211433 -0.324912 -0.146331 80 8 0 8.315301 1.845915 -0.882317 81 1 0 8.607321 2.323368 -0.082572 82 8 0 7.375642 2.261244 1.480604 83 1 0 6.917582 2.430688 2.319549 84 8 0 5.255720 0.368663 2.577900 85 1 0 4.445218 0.540888 2.056419 86 6 0 7.154143 -2.211288 -1.280778 87 8 0 7.960934 -1.794926 -2.264310 88 8 0 6.338079 -3.092984 -1.429299 89 1 0 8.527769 -1.086246 -1.885216 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1304915 0.0231977 0.0211585 Leave Link 202 at Sat Mar 29 16:06:07 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 7768.7693021863 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 Sat Mar 29 16:06:07 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= 9.99D-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= 703 704 704 704 704 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 16:06:09 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 Sat Mar 29 16:06:09 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= 0.001683 0.000834 0.000144 Rot= 1.000000 -0.000060 0.000018 -0.000050 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= -2856.87386234022 Leave Link 401 at Sat Mar 29 16:06:15 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= 660000000 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= -2856.97413865032 DIIS: error= 4.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97413865032 IErMin= 1 ErrMin= 4.35D-04 ErrMax= 4.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-04 BMatP= 5.54D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.386 Goal= None Shift= 0.000 RMSDP=5.23D-05 MaxDP=2.80D-03 OVMax= 3.06D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 5.23D-05 CP: 1.00D+00 E= -2856.97509352001 Delta-E= -0.000954869685 Rises=F Damp=F DIIS: error= 7.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97509352001 IErMin= 2 ErrMin= 7.29D-05 ErrMax= 7.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-06 BMatP= 5.54D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.579D-01 0.106D+01 Coeff: -0.579D-01 0.106D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.51D-06 MaxDP=7.93D-04 DE=-9.55D-04 OVMax= 1.34D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.97506506997 Delta-E= 0.000028450044 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97506506997 IErMin= 1 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-05 BMatP= 2.74D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.51D-06 MaxDP=7.93D-04 DE= 2.85D-05 OVMax= 2.94D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.72D-05 CP: 1.00D+00 E= -2856.97501465081 Delta-E= 0.000050419152 Rises=F Damp=F DIIS: error= 3.53D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97506506997 IErMin= 1 ErrMin= 1.54D-04 ErrMax= 3.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-05 BMatP= 2.74D-05 IDIUse=3 WtCom= 3.47D-01 WtEn= 6.53D-01 Coeff-Com: 0.662D+00 0.338D+00 Coeff-En: 0.739D+00 0.261D+00 Coeff: 0.712D+00 0.288D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.75D-06 MaxDP=1.12D-03 DE= 5.04D-05 OVMax= 1.91D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.64D-06 CP: 1.00D+00 8.43D-01 E= -2856.97508669411 Delta-E= -0.000072043293 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97508669411 IErMin= 3 ErrMin= 2.04D-05 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-07 BMatP= 2.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.903D-01-0.206D-01 0.930D+00 Coeff: 0.903D-01-0.206D-01 0.930D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=9.97D-05 DE=-7.20D-05 OVMax= 1.27D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.54D-06 CP: 1.00D+00 8.35D-01 1.08D+00 E= -2856.97508680195 Delta-E= -0.000000107841 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97508680195 IErMin= 4 ErrMin= 1.68D-05 ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-07 BMatP= 7.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.642D-04-0.437D-01 0.611D+00 0.432D+00 Coeff: 0.642D-04-0.437D-01 0.611D+00 0.432D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.80D-07 MaxDP=9.13D-05 DE=-1.08D-07 OVMax= 1.35D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.69D-07 CP: 1.00D+00 8.37D-01 1.09D+00 4.60D-01 E= -2856.97508729920 Delta-E= -0.000000497255 Rises=F Damp=F DIIS: error= 4.02D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97508729920 IErMin= 5 ErrMin= 4.02D-06 ErrMax= 4.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 6.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-02-0.246D-01 0.327D+00 0.250D+00 0.449D+00 Coeff: -0.259D-02-0.246D-01 0.327D+00 0.250D+00 0.449D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=2.32D-05 DE=-4.97D-07 OVMax= 3.61D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.96D-08 CP: 1.00D+00 8.38D-01 1.09D+00 4.66D-01 5.55D-01 E= -2856.97508731028 Delta-E= -0.000000011081 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97508731028 IErMin= 6 ErrMin= 1.33D-06 ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 1.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-02-0.107D-01 0.140D+00 0.111D+00 0.286D+00 0.476D+00 Coeff: -0.164D-02-0.107D-01 0.140D+00 0.111D+00 0.286D+00 0.476D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.07D-08 MaxDP=7.39D-06 DE=-1.11D-08 OVMax= 1.17D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.35D-08 CP: 1.00D+00 8.38D-01 1.09D+00 4.65D-01 5.96D-01 CP: 6.36D-01 E= -2856.97508731120 Delta-E= -0.000000000919 Rises=F Damp=F DIIS: error= 2.70D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97508731120 IErMin= 7 ErrMin= 2.70D-07 ErrMax= 2.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 1.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.613D-03-0.327D-02 0.423D-01 0.348D-01 0.111D+00 0.265D+00 Coeff-Com: 0.551D+00 Coeff: -0.613D-03-0.327D-02 0.423D-01 0.348D-01 0.111D+00 0.265D+00 Coeff: 0.551D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=1.18D-06 DE=-9.19D-10 OVMax= 2.00D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 1.00D+00 8.38D-01 1.09D+00 4.66D-01 6.02D-01 CP: 6.85D-01 7.92D-01 E= -2856.97508731152 Delta-E= -0.000000000320 Rises=F Damp=F DIIS: error= 5.92D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.97508731152 IErMin= 8 ErrMin= 5.92D-08 ErrMax= 5.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 1.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-03-0.269D-03 0.336D-02 0.335D-02 0.184D-01 0.742D-01 Coeff-Com: 0.278D+00 0.623D+00 Coeff: -0.101D-03-0.269D-03 0.336D-02 0.335D-02 0.184D-01 0.742D-01 Coeff: 0.278D+00 0.623D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.34D-09 MaxDP=3.61D-07 DE=-3.20D-10 OVMax= 8.21D-07 SCF Done: E(RB3LYP) = -2856.97508731 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0086 KE= 2.832509447408D+03 PE=-2.222972466022D+04 EE= 8.771470823319D+03 Leave Link 502 at Sat Mar 29 16:09:13 2014, MaxMem= 1048576000 cpu: 1416.5 (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 Sat Mar 29 16:09:13 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 Sat Mar 29 16:09:13 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 16:10:08 2014, MaxMem= 1048576000 cpu: 438.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.92447213D+00-1.13971484D+00 9.95460841D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045517 0.000051455 -0.000025173 2 6 -0.000220527 0.000027669 0.000289799 3 6 0.000007589 0.000016282 -0.000059165 4 6 0.000033752 -0.000059728 -0.000038144 5 6 -0.000017584 0.000016795 -0.000001792 6 1 0.000003961 -0.000002674 -0.000026513 7 1 -0.000034767 -0.000008459 0.000020829 8 1 0.000007107 0.000019361 0.000019813 9 1 -0.000002123 -0.000026609 -0.000042003 10 8 0.000192074 -0.000030586 -0.000255139 11 8 0.000048301 0.000174665 0.000008923 12 8 0.000020515 -0.000033160 0.000009794 13 1 0.000006654 -0.000001967 0.000020564 14 8 0.000031568 0.000056720 0.000051320 15 1 -0.000006518 0.000006155 -0.000039667 16 6 -0.000052908 -0.000381044 0.000069349 17 8 -0.000044454 0.000240062 0.000036483 18 8 0.000026575 0.000132714 -0.000001213 19 6 0.000060448 -0.000170538 -0.000017481 20 1 0.000000776 0.000015922 0.000030200 21 1 -0.000001134 0.000071658 -0.000024855 22 1 -0.000014195 0.000023995 0.000022332 23 6 -0.000112306 -0.000035065 0.000021268 24 6 0.000014638 -0.000304695 0.000148277 25 6 -0.000162383 0.000208857 -0.000028066 26 6 0.000125577 -0.000158257 -0.000052937 27 6 0.000101725 -0.000059588 -0.000144132 28 1 -0.000007221 -0.000066398 0.000029681 29 1 0.000039794 0.000052075 0.000016059 30 1 -0.000020435 0.000006485 0.000020914 31 1 0.000009161 0.000050332 0.000020431 32 1 0.000062828 -0.000045048 -0.000013017 33 8 0.000218955 0.000158839 0.000020070 34 8 -0.000048622 -0.000066982 -0.000157648 35 8 0.000150979 0.000079432 0.000112642 36 1 -0.000027286 0.000009366 -0.000013222 37 8 -0.000250818 0.000018868 0.000086847 38 1 -0.000017677 0.000019909 -0.000027824 39 6 0.000251397 -0.000076414 0.000095840 40 8 -0.000098054 0.000036102 -0.000041260 41 8 -0.000057106 0.000011286 -0.000040853 42 6 -0.000017307 -0.000024132 0.000015350 43 1 0.000002355 -0.000012418 0.000013574 44 1 -0.000015431 0.000007760 -0.000009844 45 1 0.000012470 0.000001477 -0.000013957 46 6 -0.000009813 0.000448120 -0.000270618 47 6 0.000274658 0.000151200 0.000197384 48 6 -0.000107989 -0.000082810 -0.000106321 49 6 0.000026428 0.000030517 0.000069044 50 6 0.000010366 0.000190778 -0.000014353 51 1 0.000011273 -0.000085736 -0.000003318 52 1 -0.000016079 -0.000006993 0.000007970 53 1 0.000040771 0.000010966 -0.000056308 54 1 -0.000037823 -0.000021433 0.000018802 55 1 -0.000001933 -0.000016877 -0.000007477 56 8 -0.000038655 -0.000172406 0.000149559 57 8 -0.000203232 -0.000155726 -0.000091262 58 8 0.000003279 -0.000072985 0.000020795 59 1 0.000030133 0.000023854 -0.000019212 60 8 -0.000088764 -0.000114813 0.000029845 61 1 0.000046460 0.000076433 -0.000018247 62 6 -0.000302065 -0.000212965 -0.000363522 63 8 0.000028072 0.000163733 0.000453590 64 8 0.000093865 -0.000058167 -0.000016592 65 6 0.000156435 -0.000222531 -0.000042106 66 1 -0.000091969 0.000043357 -0.000034823 67 1 -0.000058908 0.000019403 -0.000068299 68 1 0.000011716 0.000032221 0.000025375 69 6 0.000088995 0.000118654 0.000057247 70 6 -0.000146728 0.000130294 0.000145128 71 6 0.000376620 -0.000190686 -0.000343298 72 6 -0.000149226 -0.000051578 -0.000028304 73 6 -0.000017087 0.000038426 0.000027356 74 1 0.000000850 -0.000028386 0.000022823 75 1 -0.000037790 0.000056149 0.000012502 76 1 -0.000005760 -0.000010038 0.000053499 77 1 0.000025933 -0.000033664 0.000011054 78 1 -0.000036114 -0.000030613 0.000023689 79 8 -0.000075891 0.000035243 -0.000073649 80 8 0.000188900 0.000023107 0.000335107 81 1 -0.000141565 -0.000074240 -0.000253686 82 8 -0.000061540 0.000095453 -0.000044186 83 1 0.000100699 0.000117926 0.000159612 84 8 -0.000000763 -0.000014664 -0.000040280 85 1 -0.000014585 -0.000080910 -0.000024084 86 6 0.000026594 0.000008379 -0.000111754 87 8 -0.000067048 -0.000047093 0.000085329 88 8 0.000060261 -0.000013403 -0.000010874 89 1 -0.000045804 0.000034023 0.000030410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453590 RMS 0.000110356 Leave Link 716 at Sat Mar 29 16:10:08 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 0.000354094 RMS 0.000078192 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 = .78192D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 26 27 28 29 30 DE= -2.80D-05 DEPred=-3.08D-05 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 7.77D-02 DXNew= 1.1554D+00 2.3306D-01 Trust test= 9.08D-01 RLast= 7.77D-02 DXMaxT set to 6.87D-01 ITU= 1 0 1 1 1 -1 -1 1 1 1 1 1 1 0 0 0 0 -1 1 0 ITU= -1 0 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00099 0.00255 0.00398 0.00510 0.00530 Eigenvalues --- 0.00552 0.00587 0.00594 0.00659 0.00700 Eigenvalues --- 0.00743 0.00845 0.00973 0.01023 0.01144 Eigenvalues --- 0.01178 0.01260 0.01280 0.01357 0.01389 Eigenvalues --- 0.01399 0.01416 0.01469 0.01516 0.01534 Eigenvalues --- 0.01567 0.01582 0.01593 0.01714 0.01797 Eigenvalues --- 0.01835 0.01986 0.02037 0.02208 0.02225 Eigenvalues --- 0.02293 0.02360 0.02534 0.02951 0.03024 Eigenvalues --- 0.03115 0.03313 0.03440 0.03671 0.03882 Eigenvalues --- 0.03994 0.04075 0.04224 0.04379 0.04427 Eigenvalues --- 0.04481 0.04543 0.04724 0.04752 0.04764 Eigenvalues --- 0.04814 0.04910 0.04931 0.04949 0.05087 Eigenvalues --- 0.05127 0.05277 0.05335 0.05357 0.05407 Eigenvalues --- 0.05505 0.05613 0.05687 0.05769 0.05889 Eigenvalues --- 0.05919 0.06077 0.06214 0.06383 0.06426 Eigenvalues --- 0.06573 0.06641 0.06726 0.06746 0.06786 Eigenvalues --- 0.06929 0.06983 0.07134 0.07250 0.07303 Eigenvalues --- 0.07347 0.07417 0.07502 0.07673 0.07846 Eigenvalues --- 0.08107 0.08493 0.08659 0.08880 0.09429 Eigenvalues --- 0.09563 0.09745 0.09782 0.10150 0.10235 Eigenvalues --- 0.10361 0.10637 0.10689 0.10812 0.10845 Eigenvalues --- 0.11609 0.11791 0.12093 0.12211 0.12866 Eigenvalues --- 0.13190 0.14720 0.15180 0.15679 0.15848 Eigenvalues --- 0.15878 0.15948 0.15988 0.15996 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16025 0.16051 0.16095 0.16155 0.16188 Eigenvalues --- 0.16297 0.16615 0.16667 0.16778 0.17168 Eigenvalues --- 0.17424 0.17753 0.18028 0.18672 0.18802 Eigenvalues --- 0.18997 0.19439 0.19632 0.19821 0.19935 Eigenvalues --- 0.20253 0.20800 0.20931 0.21298 0.21844 Eigenvalues --- 0.22684 0.23212 0.23631 0.24048 0.24316 Eigenvalues --- 0.24549 0.24908 0.24960 0.25015 0.25073 Eigenvalues --- 0.25190 0.25371 0.25493 0.25638 0.25849 Eigenvalues --- 0.26482 0.26611 0.27009 0.27028 0.27288 Eigenvalues --- 0.27527 0.27543 0.27759 0.27869 0.28071 Eigenvalues --- 0.28290 0.29427 0.29736 0.30267 0.30489 Eigenvalues --- 0.30509 0.30611 0.30707 0.30730 0.30759 Eigenvalues --- 0.30794 0.30811 0.30937 0.30979 0.31002 Eigenvalues --- 0.31082 0.31125 0.31139 0.31162 0.31194 Eigenvalues --- 0.31307 0.31485 0.31566 0.31613 0.31703 Eigenvalues --- 0.31758 0.31798 0.31883 0.31912 0.31939 Eigenvalues --- 0.31948 0.31965 0.32321 0.32970 0.33507 Eigenvalues --- 0.33999 0.34807 0.35138 0.37088 0.37517 Eigenvalues --- 0.38172 0.39034 0.39697 0.40556 0.40752 Eigenvalues --- 0.40838 0.40974 0.41133 0.41904 0.42055 Eigenvalues --- 0.42225 0.42382 0.42671 0.42797 0.43156 Eigenvalues --- 0.43475 0.43647 0.43798 0.44125 0.44565 Eigenvalues --- 0.44945 0.45300 0.46436 0.46994 0.47973 Eigenvalues --- 0.52184 0.52542 0.52825 0.53033 0.53151 Eigenvalues --- 0.53380 0.53624 0.53659 0.53709 0.53763 Eigenvalues --- 0.53962 0.54033 0.54341 0.54387 0.54600 Eigenvalues --- 0.60954 0.76923 0.89350 0.89618 0.89876 Eigenvalues --- 0.90426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-5.87063870D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.16D-04 SmlDif= 1.00D-05 RMS Error= 0.1915280592D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.07939 -0.00706 -0.13778 0.01022 0.05523 Iteration 1 RMS(Cart)= 0.01267280 RMS(Int)= 0.00001830 Iteration 2 RMS(Cart)= 0.00005687 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 ITry= 1 IFail=0 DXMaxC= 5.42D-02 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53897 -0.00001 0.00001 -0.00005 -0.00004 2.53893 R2 2.59030 0.00006 0.00001 0.00025 0.00026 2.59056 R3 2.85306 0.00007 0.00002 0.00018 0.00020 2.85326 R4 2.88920 -0.00001 -0.00004 0.00009 0.00006 2.88925 R5 2.06996 0.00001 0.00001 0.00001 0.00002 2.06998 R6 2.77316 -0.00018 -0.00011 -0.00036 -0.00046 2.77270 R7 2.60769 0.00006 0.00003 0.00023 0.00025 2.60794 R8 2.90825 0.00001 -0.00002 0.00002 0.00000 2.90824 R9 2.06463 0.00002 0.00002 -0.00001 0.00002 2.06465 R10 2.67122 -0.00004 0.00001 -0.00003 -0.00002 2.67120 R11 2.84448 0.00005 0.00002 0.00020 0.00022 2.84470 R12 2.07829 0.00000 0.00000 -0.00005 -0.00005 2.07824 R13 2.70933 -0.00006 -0.00002 -0.00017 -0.00019 2.70914 R14 2.05042 0.00000 0.00000 -0.00002 -0.00001 2.05041 R15 2.72365 0.00000 0.00001 -0.00002 -0.00001 2.72364 R16 1.83518 0.00001 0.00001 0.00002 0.00002 1.83520 R17 1.83324 -0.00002 0.00000 -0.00001 -0.00001 1.83323 R18 2.54194 0.00005 -0.00001 -0.00003 -0.00004 2.54190 R19 2.28826 0.00004 0.00001 0.00003 0.00004 2.28830 R20 2.72322 0.00008 0.00000 0.00006 0.00005 2.72327 R21 2.06786 -0.00002 -0.00002 -0.00001 -0.00003 2.06783 R22 2.06183 0.00003 0.00003 -0.00001 0.00002 2.06185 R23 2.06334 0.00002 0.00003 0.00000 0.00003 2.06336 R24 2.89513 0.00005 -0.00003 0.00003 0.00001 2.89513 R25 2.08090 0.00003 0.00002 0.00006 0.00008 2.08098 R26 2.69756 0.00007 0.00006 -0.00003 0.00003 2.69759 R27 2.87985 0.00001 0.00000 -0.00001 -0.00001 2.87983 R28 2.91399 0.00025 0.00009 0.00079 0.00088 2.91487 R29 2.07352 0.00002 0.00000 -0.00002 -0.00001 2.07350 R30 2.66538 -0.00015 -0.00001 -0.00058 -0.00059 2.66479 R31 2.66880 -0.00032 -0.00008 -0.00026 -0.00034 2.66846 R32 2.90565 0.00006 0.00003 0.00018 0.00020 2.90586 R33 2.07947 -0.00002 -0.00001 -0.00010 -0.00010 2.07936 R34 2.67570 0.00017 0.00000 0.00012 0.00011 2.67582 R35 2.91006 -0.00011 -0.00002 -0.00005 -0.00008 2.90998 R36 2.06961 0.00000 -0.00002 -0.00001 -0.00002 2.06959 R37 2.67051 0.00022 0.00001 0.00032 0.00034 2.67085 R38 2.06812 -0.00001 0.00001 -0.00006 -0.00005 2.06806 R39 2.69210 -0.00009 0.00001 -0.00015 -0.00013 2.69196 R40 1.83940 -0.00001 -0.00001 0.00000 -0.00001 1.83939 R41 1.84003 0.00003 -0.00001 0.00003 0.00003 1.84006 R42 2.52765 -0.00003 0.00001 -0.00011 -0.00010 2.52756 R43 2.29537 0.00002 0.00000 0.00001 0.00002 2.29539 R44 2.72238 0.00003 0.00001 0.00007 0.00008 2.72246 R45 2.06533 0.00002 0.00001 0.00001 0.00002 2.06535 R46 2.06474 0.00002 0.00001 0.00001 0.00002 2.06476 R47 2.05927 0.00002 0.00001 0.00001 0.00002 2.05929 R48 2.93040 -0.00028 0.00002 -0.00088 -0.00086 2.92954 R49 2.06970 0.00001 0.00000 0.00005 0.00005 2.06975 R50 2.71262 0.00017 0.00003 0.00001 0.00004 2.71265 R51 2.87673 -0.00019 -0.00004 -0.00040 -0.00045 2.87629 R52 2.93644 0.00022 0.00017 0.00010 0.00028 2.93671 R53 2.06566 0.00000 -0.00002 0.00000 -0.00002 2.06564 R54 2.70559 0.00003 -0.00009 -0.00023 -0.00032 2.70527 R55 2.65207 -0.00012 0.00006 -0.00008 -0.00003 2.65205 R56 2.90180 0.00007 0.00012 0.00009 0.00022 2.90202 R57 2.07541 0.00001 0.00001 -0.00002 -0.00002 2.07540 R58 2.66962 0.00000 0.00001 0.00030 0.00031 2.66994 R59 2.93694 0.00008 0.00003 0.00061 0.00064 2.93758 R60 2.06467 0.00001 0.00000 0.00002 0.00002 2.06469 R61 2.69256 0.00004 0.00001 0.00027 0.00029 2.69284 R62 2.06690 -0.00002 -0.00001 -0.00002 -0.00003 2.06688 R63 2.70037 0.00006 0.00010 0.00009 0.00020 2.70057 R64 1.84202 0.00002 0.00003 -0.00005 -0.00003 1.84200 R65 1.83556 0.00005 -0.00001 0.00002 0.00001 1.83558 R66 2.51402 0.00034 0.00004 0.00077 0.00081 2.51483 R67 2.30015 -0.00006 -0.00004 -0.00010 -0.00014 2.30002 R68 2.73748 -0.00016 -0.00006 -0.00026 -0.00031 2.73717 R69 2.06361 0.00001 0.00001 -0.00004 -0.00003 2.06358 R70 2.06383 0.00007 0.00002 0.00011 0.00013 2.06396 R71 2.05874 0.00003 0.00000 0.00003 0.00003 2.05877 R72 2.92360 0.00001 0.00009 -0.00019 -0.00010 2.92350 R73 2.07145 0.00003 0.00000 0.00007 0.00006 2.07151 R74 2.70302 0.00000 0.00003 -0.00005 -0.00002 2.70299 R75 2.92274 0.00002 0.00015 -0.00015 -0.00001 2.92273 R76 2.91952 -0.00028 -0.00018 -0.00042 -0.00060 2.91892 R77 2.07147 0.00001 0.00003 0.00004 0.00008 2.07155 R78 2.75593 -0.00008 -0.00004 -0.00010 -0.00014 2.75578 R79 2.59269 -0.00003 -0.00013 -0.00001 -0.00014 2.59255 R80 2.90849 0.00017 0.00008 -0.00006 0.00003 2.90852 R81 2.07759 0.00005 0.00002 0.00017 0.00019 2.07778 R82 2.68722 0.00022 0.00019 0.00032 0.00051 2.68773 R83 2.90076 -0.00004 0.00015 0.00024 0.00039 2.90114 R84 2.07091 0.00003 -0.00001 0.00005 0.00004 2.07095 R85 2.67428 -0.00005 0.00004 -0.00005 -0.00001 2.67427 R86 2.07100 0.00003 0.00002 0.00004 0.00006 2.07106 R87 1.84462 -0.00029 -0.00008 -0.00028 -0.00037 1.84425 R88 1.83445 0.00011 0.00010 0.00037 0.00046 1.83492 R89 1.85012 0.00001 0.00000 0.00006 0.00007 1.85018 R90 2.52941 -0.00016 -0.00004 0.00010 0.00006 2.52947 R91 2.28759 -0.00003 0.00000 -0.00020 -0.00020 2.28739 R92 1.85852 0.00001 -0.00001 -0.00001 -0.00002 1.85849 A1 2.15707 -0.00004 0.00000 -0.00018 -0.00019 2.15689 A2 2.10378 -0.00002 0.00000 -0.00017 -0.00018 2.10360 A3 2.02076 0.00005 0.00000 0.00034 0.00034 2.02110 A4 1.92646 -0.00004 -0.00001 -0.00020 -0.00021 1.92625 A5 1.89975 0.00003 -0.00003 -0.00006 -0.00009 1.89967 A6 1.92625 0.00007 -0.00004 -0.00007 -0.00010 1.92614 A7 1.87648 0.00006 0.00012 0.00043 0.00055 1.87703 A8 1.96524 0.00000 0.00003 -0.00004 -0.00002 1.96523 A9 1.86700 -0.00013 -0.00007 -0.00005 -0.00012 1.86688 A10 1.89106 -0.00004 -0.00008 -0.00021 -0.00028 1.89078 A11 1.89322 0.00002 0.00002 0.00005 0.00008 1.89330 A12 1.96203 -0.00002 -0.00005 -0.00006 -0.00011 1.96192 A13 1.89910 0.00001 0.00006 0.00007 0.00013 1.89923 A14 1.95149 0.00004 -0.00002 0.00013 0.00011 1.95160 A15 1.86524 -0.00001 0.00007 0.00001 0.00009 1.86533 A16 1.92431 0.00000 -0.00003 -0.00005 -0.00008 1.92422 A17 1.87377 0.00002 0.00001 0.00038 0.00039 1.87416 A18 1.85948 -0.00001 0.00001 -0.00024 -0.00023 1.85925 A19 1.91200 -0.00002 0.00001 -0.00004 -0.00003 1.91197 A20 1.96570 0.00001 -0.00002 -0.00010 -0.00012 1.96557 A21 1.92588 0.00000 0.00002 0.00008 0.00010 1.92598 A22 2.13157 -0.00001 -0.00003 0.00000 -0.00003 2.13154 A23 2.05415 -0.00002 0.00000 -0.00022 -0.00022 2.05393 A24 2.09698 0.00003 0.00003 0.00022 0.00025 2.09723 A25 2.01542 0.00001 -0.00006 0.00000 -0.00006 2.01536 A26 2.05995 -0.00025 -0.00002 -0.00043 -0.00046 2.05950 A27 1.88376 -0.00003 0.00001 -0.00013 -0.00012 1.88364 A28 1.88720 -0.00001 0.00001 0.00004 0.00005 1.88725 A29 2.09352 0.00018 0.00007 0.00058 0.00065 2.09417 A30 2.09923 -0.00004 -0.00001 -0.00027 -0.00028 2.09895 A31 2.09039 -0.00015 -0.00007 -0.00032 -0.00039 2.09000 A32 2.15787 0.00006 0.00005 0.00009 0.00014 2.15802 A33 1.94289 0.00004 0.00008 0.00006 0.00013 1.94302 A34 1.93421 -0.00010 -0.00009 -0.00014 -0.00023 1.93397 A35 1.82986 -0.00004 0.00001 -0.00018 -0.00017 1.82969 A36 1.92488 0.00005 -0.00003 0.00030 0.00027 1.92514 A37 1.90465 0.00001 -0.00001 0.00000 -0.00001 1.90464 A38 1.92517 0.00003 0.00005 -0.00005 0.00000 1.92517 A39 1.89622 0.00000 -0.00007 0.00036 0.00028 1.89651 A40 1.94028 -0.00005 -0.00005 0.00015 0.00009 1.94037 A41 1.95176 0.00004 -0.00001 -0.00043 -0.00044 1.95131 A42 1.90755 0.00001 0.00015 -0.00005 0.00011 1.90766 A43 1.85549 -0.00003 -0.00003 -0.00016 -0.00019 1.85530 A44 1.91018 0.00004 0.00001 0.00013 0.00015 1.91033 A45 1.92762 0.00003 -0.00008 0.00019 0.00011 1.92773 A46 1.95655 0.00006 0.00018 0.00058 0.00076 1.95731 A47 1.88236 -0.00009 0.00000 0.00012 0.00012 1.88248 A48 1.82621 -0.00004 -0.00001 -0.00049 -0.00050 1.82572 A49 1.91528 -0.00007 -0.00027 -0.00030 -0.00057 1.91471 A50 1.95587 0.00011 0.00016 -0.00012 0.00004 1.95591 A51 1.92531 -0.00010 0.00005 -0.00041 -0.00036 1.92495 A52 1.85487 0.00001 0.00005 0.00038 0.00043 1.85529 A53 1.95976 0.00004 -0.00007 0.00006 -0.00001 1.95975 A54 1.88834 0.00001 0.00001 0.00007 0.00008 1.88841 A55 1.89930 0.00004 -0.00002 0.00018 0.00017 1.89947 A56 1.93494 -0.00001 -0.00001 -0.00029 -0.00031 1.93463 A57 1.91610 0.00001 0.00002 0.00020 0.00022 1.91632 A58 1.88134 0.00001 -0.00001 0.00013 0.00012 1.88145 A59 1.96715 0.00007 0.00005 0.00003 0.00008 1.96722 A60 1.89934 0.00000 0.00006 0.00024 0.00030 1.89963 A61 1.94729 -0.00011 -0.00009 -0.00055 -0.00064 1.94665 A62 1.84925 0.00002 -0.00002 -0.00003 -0.00005 1.84920 A63 1.90220 0.00016 0.00003 0.00029 0.00031 1.90251 A64 1.88660 -0.00016 -0.00002 -0.00016 -0.00018 1.88642 A65 1.92062 0.00000 0.00002 -0.00045 -0.00044 1.92018 A66 1.91835 0.00009 -0.00002 0.00112 0.00111 1.91945 A67 1.91554 -0.00004 0.00002 -0.00027 -0.00025 1.91529 A68 1.92026 -0.00004 -0.00003 -0.00052 -0.00054 1.91971 A69 1.97313 0.00004 0.00011 0.00037 0.00048 1.97361 A70 2.03412 0.00022 -0.00004 0.00029 0.00025 2.03437 A71 1.90673 -0.00001 -0.00015 -0.00014 -0.00028 1.90644 A72 1.87438 0.00000 -0.00002 0.00017 0.00014 1.87452 A73 1.96324 0.00013 0.00005 0.00051 0.00056 1.96380 A74 2.14703 -0.00004 0.00001 -0.00033 -0.00033 2.14670 A75 2.17104 -0.00008 -0.00005 0.00008 0.00003 2.17107 A76 2.01285 -0.00003 0.00000 -0.00015 -0.00015 2.01270 A77 1.92670 0.00000 0.00000 0.00002 0.00002 1.92672 A78 1.92608 -0.00001 -0.00001 0.00000 0.00000 1.92608 A79 1.83871 -0.00001 -0.00001 -0.00005 -0.00006 1.83864 A80 1.90494 0.00001 0.00001 0.00003 0.00003 1.90497 A81 1.93386 0.00000 0.00001 0.00001 0.00002 1.93387 A82 1.93311 0.00000 0.00000 -0.00001 -0.00001 1.93310 A83 1.89990 0.00011 0.00010 0.00006 0.00016 1.90007 A84 1.91618 -0.00005 -0.00006 -0.00078 -0.00085 1.91534 A85 1.91139 -0.00035 0.00007 -0.00050 -0.00043 1.91096 A86 1.91018 -0.00004 0.00007 0.00029 0.00037 1.91055 A87 1.88374 0.00011 -0.00001 0.00080 0.00079 1.88453 A88 1.94173 0.00024 -0.00017 0.00015 -0.00001 1.94172 A89 1.93609 -0.00001 0.00012 -0.00004 0.00008 1.93617 A90 1.95922 -0.00005 -0.00002 -0.00023 -0.00025 1.95896 A91 1.89365 0.00010 0.00006 -0.00082 -0.00077 1.89288 A92 1.81907 0.00000 -0.00010 0.00053 0.00043 1.81950 A93 1.93269 0.00001 0.00006 0.00019 0.00025 1.93294 A94 1.92296 -0.00006 -0.00012 0.00045 0.00032 1.92329 A95 1.89993 -0.00008 0.00029 0.00021 0.00050 1.90043 A96 1.87770 0.00001 -0.00002 0.00003 0.00000 1.87770 A97 1.96171 0.00004 0.00006 -0.00025 -0.00019 1.96152 A98 1.89879 0.00004 -0.00006 -0.00015 -0.00022 1.89857 A99 1.88450 0.00001 -0.00006 0.00014 0.00008 1.88458 A100 1.94017 -0.00002 -0.00019 0.00002 -0.00017 1.94001 A101 1.91752 -0.00002 0.00020 0.00078 0.00097 1.91850 A102 1.91415 0.00002 -0.00005 -0.00050 -0.00055 1.91360 A103 1.91180 -0.00001 0.00008 -0.00064 -0.00056 1.91124 A104 1.90550 -0.00001 -0.00016 0.00010 -0.00006 1.90544 A105 1.95940 0.00001 0.00007 -0.00037 -0.00030 1.95910 A106 1.85426 0.00001 -0.00016 0.00060 0.00045 1.85471 A107 1.88469 -0.00027 -0.00006 -0.00087 -0.00094 1.88376 A108 1.92839 0.00012 -0.00005 -0.00021 -0.00025 1.92814 A109 1.92604 0.00008 0.00009 -0.00022 -0.00012 1.92592 A110 1.91626 0.00008 0.00010 0.00013 0.00023 1.91648 A111 1.89669 0.00001 -0.00002 0.00047 0.00045 1.89714 A112 1.91133 -0.00002 -0.00006 0.00069 0.00063 1.91196 A113 1.95220 0.00001 -0.00001 0.00011 0.00011 1.95230 A114 2.04827 -0.00016 0.00015 -0.00045 -0.00030 2.04798 A115 1.86427 0.00005 0.00006 0.00021 0.00028 1.86455 A116 1.87451 -0.00013 -0.00015 -0.00047 -0.00062 1.87389 A117 1.98343 0.00017 -0.00015 0.00005 -0.00011 1.98333 A118 2.11418 -0.00016 0.00016 -0.00003 0.00013 2.11431 A119 2.18553 -0.00002 0.00000 0.00000 0.00000 2.18553 A120 2.02097 -0.00030 -0.00010 -0.00023 -0.00033 2.02063 A121 1.92527 0.00007 -0.00004 0.00039 0.00035 1.92562 A122 1.90385 -0.00005 0.00007 -0.00034 -0.00027 1.90358 A123 1.83428 0.00006 -0.00002 0.00042 0.00040 1.83468 A124 1.92463 -0.00010 -0.00005 -0.00061 -0.00067 1.92396 A125 1.93663 0.00000 0.00001 0.00017 0.00019 1.93681 A126 1.93715 0.00002 0.00003 0.00002 0.00005 1.93720 A127 1.88522 0.00001 -0.00009 -0.00019 -0.00029 1.88494 A128 1.97721 -0.00001 -0.00002 0.00039 0.00037 1.97757 A129 1.97481 0.00004 0.00022 -0.00058 -0.00037 1.97444 A130 1.83121 0.00000 -0.00023 0.00044 0.00021 1.83142 A131 1.86285 -0.00002 -0.00019 0.00028 0.00009 1.86294 A132 1.92272 -0.00003 0.00026 -0.00025 0.00001 1.92272 A133 1.92222 0.00000 0.00020 -0.00029 -0.00009 1.92213 A134 1.90513 0.00001 -0.00010 0.00008 -0.00001 1.90513 A135 1.97503 -0.00002 -0.00029 0.00027 -0.00002 1.97501 A136 1.88169 -0.00002 0.00032 -0.00024 0.00008 1.88177 A137 1.88730 0.00005 0.00011 0.00069 0.00080 1.88810 A138 1.88999 -0.00002 -0.00022 -0.00053 -0.00076 1.88923 A139 1.94619 -0.00003 -0.00002 0.00038 0.00037 1.94656 A140 1.88890 0.00002 -0.00022 0.00037 0.00015 1.88905 A141 1.87243 -0.00004 0.00014 -0.00005 0.00009 1.87251 A142 1.90517 -0.00001 -0.00005 -0.00001 -0.00006 1.90512 A143 1.92877 0.00009 0.00027 0.00017 0.00044 1.92921 A144 1.92186 -0.00003 -0.00012 -0.00089 -0.00101 1.92086 A145 1.93299 0.00008 0.00013 0.00064 0.00079 1.93378 A146 1.86505 -0.00006 -0.00011 0.00001 -0.00009 1.86496 A147 1.94293 0.00008 0.00007 -0.00002 0.00004 1.94296 A148 1.87296 0.00001 -0.00007 -0.00045 -0.00053 1.87243 A149 1.99435 -0.00014 0.00017 0.00002 0.00019 1.99454 A150 1.84748 0.00003 -0.00023 -0.00027 -0.00051 1.84698 A151 1.89667 0.00013 0.00011 -0.00055 -0.00044 1.89623 A152 1.94366 -0.00006 0.00020 0.00133 0.00153 1.94519 A153 1.90449 -0.00002 -0.00002 -0.00043 -0.00044 1.90405 A154 1.89263 -0.00010 -0.00015 -0.00013 -0.00027 1.89236 A155 1.90890 0.00003 -0.00017 -0.00005 -0.00022 1.90868 A156 1.91711 0.00002 0.00003 -0.00020 -0.00018 1.91694 A157 1.98050 0.00009 0.00011 0.00078 0.00090 1.98140 A158 1.86236 0.00003 -0.00011 0.00048 0.00037 1.86273 A159 1.87280 0.00035 0.00032 0.00028 0.00060 1.87340 A160 1.88953 -0.00005 0.00008 -0.00046 -0.00038 1.88916 A161 1.97793 -0.00010 0.00010 -0.00050 -0.00040 1.97752 A162 2.16036 0.00008 0.00009 -0.00010 -0.00001 2.16035 A163 2.14450 0.00002 -0.00018 0.00055 0.00037 2.14487 A164 1.86326 -0.00008 -0.00018 -0.00016 -0.00035 1.86291 D1 0.00223 -0.00002 0.00001 0.00075 0.00076 0.00298 D2 -3.10571 -0.00002 0.00007 0.00065 0.00071 -3.10499 D3 3.08095 -0.00002 -0.00015 0.00038 0.00023 3.08119 D4 -0.02698 -0.00001 -0.00009 0.00028 0.00019 -0.02679 D5 -0.30654 0.00000 -0.00007 -0.00073 -0.00080 -0.30735 D6 2.89517 0.00000 0.00008 -0.00036 -0.00029 2.89489 D7 2.62801 0.00013 0.00019 -0.00006 0.00013 2.62814 D8 -0.52342 -0.00006 -0.00039 -0.00175 -0.00214 -0.52555 D9 -0.57173 0.00013 0.00004 -0.00041 -0.00037 -0.57210 D10 2.56003 -0.00006 -0.00053 -0.00211 -0.00264 2.55739 D11 0.94666 0.00002 -0.00010 0.00000 -0.00010 0.94656 D12 -1.11227 0.00002 -0.00014 0.00000 -0.00014 -1.11241 D13 3.11219 0.00002 -0.00021 -0.00002 -0.00023 3.11196 D14 -1.10893 -0.00005 -0.00022 -0.00037 -0.00059 -1.10953 D15 3.11532 -0.00005 -0.00026 -0.00038 -0.00063 3.11468 D16 1.05660 -0.00005 -0.00033 -0.00039 -0.00073 1.05587 D17 3.13028 0.00005 -0.00010 -0.00024 -0.00034 3.12994 D18 1.07135 0.00005 -0.00013 -0.00025 -0.00038 1.07097 D19 -0.98737 0.00005 -0.00021 -0.00026 -0.00047 -0.98785 D20 0.85953 0.00006 0.00018 0.00057 0.00076 0.86028 D21 -1.22744 0.00005 0.00014 0.00059 0.00074 -1.22670 D22 2.94086 0.00009 0.00009 0.00044 0.00052 2.94139 D23 -2.81146 0.00003 0.00000 0.00032 0.00033 -2.81114 D24 -0.65008 0.00004 -0.00002 -0.00002 -0.00003 -0.65011 D25 1.40758 0.00002 0.00010 0.00046 0.00056 1.40814 D26 0.80464 0.00000 0.00012 0.00032 0.00043 0.80507 D27 2.88644 -0.00001 0.00011 0.00047 0.00058 2.88702 D28 -1.33346 0.00000 0.00015 0.00062 0.00078 -1.33269 D29 2.85982 0.00001 0.00013 0.00030 0.00044 2.86026 D30 -1.34156 0.00000 0.00013 0.00046 0.00059 -1.34098 D31 0.72172 0.00001 0.00017 0.00061 0.00078 0.72250 D32 -1.36717 0.00002 0.00025 0.00044 0.00069 -1.36648 D33 0.71463 0.00002 0.00025 0.00060 0.00084 0.71547 D34 2.77791 0.00002 0.00029 0.00075 0.00104 2.77895 D35 -0.89461 0.00003 0.00021 0.00178 0.00199 -0.89262 D36 1.23703 -0.00002 0.00006 0.00157 0.00163 1.23866 D37 -2.96980 0.00001 0.00016 0.00174 0.00191 -2.96789 D38 -0.27606 0.00000 -0.00004 -0.00058 -0.00062 -0.27668 D39 2.83106 0.00000 -0.00010 -0.00048 -0.00058 2.83048 D40 -2.33447 -0.00001 -0.00004 -0.00099 -0.00103 -2.33549 D41 0.77266 -0.00002 -0.00010 -0.00089 -0.00099 0.77167 D42 1.79831 -0.00001 -0.00006 -0.00099 -0.00104 1.79726 D43 -1.37775 -0.00002 -0.00012 -0.00089 -0.00101 -1.37876 D44 2.86384 0.00001 0.00030 0.00267 0.00297 2.86681 D45 0.75201 0.00002 0.00034 0.00295 0.00330 0.75530 D46 -1.39065 0.00003 0.00033 0.00302 0.00335 -1.38730 D47 2.09545 0.00009 -0.00007 0.00092 0.00085 2.09630 D48 -2.10329 0.00019 -0.00008 0.00234 0.00225 -2.10104 D49 -0.00586 0.00004 -0.00012 0.00134 0.00123 -0.00463 D50 -0.33702 -0.00008 -0.00045 0.00208 0.00163 -0.33539 D51 2.81436 0.00012 0.00012 0.00377 0.00389 2.81825 D52 -0.58704 -0.00002 -0.00090 -0.00215 -0.00306 -0.59009 D53 1.56209 0.00001 -0.00095 -0.00183 -0.00278 1.55930 D54 -2.64410 -0.00003 -0.00094 -0.00207 -0.00301 -2.64711 D55 -3.11177 -0.00003 -0.00013 0.00269 0.00256 -3.10921 D56 1.10681 0.00002 -0.00011 0.00205 0.00194 1.10875 D57 -1.00734 0.00004 -0.00008 0.00214 0.00206 -1.00527 D58 1.07166 -0.00001 -0.00024 0.00243 0.00219 1.07384 D59 -0.99295 0.00004 -0.00022 0.00179 0.00157 -0.99138 D60 -3.10710 0.00006 -0.00019 0.00188 0.00169 -3.10540 D61 -1.06921 -0.00005 -0.00021 0.00246 0.00225 -1.06696 D62 -3.13381 0.00000 -0.00020 0.00182 0.00163 -3.13218 D63 1.03523 0.00002 -0.00016 0.00192 0.00175 1.03698 D64 1.05423 -0.00009 -0.00012 -0.00152 -0.00164 1.05259 D65 -1.03882 -0.00006 -0.00009 -0.00202 -0.00212 -1.04094 D66 -3.06430 -0.00005 -0.00016 -0.00188 -0.00204 -3.06634 D67 2.72890 -0.00006 0.00000 -0.00586 -0.00586 2.72304 D68 -0.47582 0.00003 0.00015 -0.00141 -0.00126 -0.47708 D69 -1.48732 -0.00007 -0.00011 -0.00577 -0.00588 -1.49320 D70 1.59114 0.00002 0.00004 -0.00131 -0.00127 1.58987 D71 0.57098 -0.00005 0.00007 -0.00585 -0.00578 0.56520 D72 -2.63374 0.00004 0.00022 -0.00139 -0.00117 -2.63491 D73 2.97571 0.00000 -0.00045 -0.00009 -0.00054 2.97517 D74 0.93265 0.00002 -0.00051 -0.00018 -0.00069 0.93196 D75 -1.18573 0.00001 -0.00048 -0.00011 -0.00059 -1.18632 D76 0.94664 -0.00001 -0.00050 0.00004 -0.00046 0.94618 D77 -1.09642 0.00002 -0.00056 -0.00005 -0.00061 -1.09703 D78 3.06838 0.00000 -0.00053 0.00003 -0.00051 3.06787 D79 -1.21458 -0.00012 -0.00083 -0.00027 -0.00110 -1.21568 D80 3.02554 -0.00010 -0.00089 -0.00036 -0.00125 3.02430 D81 0.90716 -0.00011 -0.00086 -0.00028 -0.00114 0.90602 D82 -1.02937 0.00001 0.00045 0.00009 0.00054 -1.02883 D83 -3.11878 -0.00003 0.00045 -0.00014 0.00031 -3.11847 D84 1.09016 0.00001 0.00069 0.00058 0.00127 1.09143 D85 -2.77815 0.00010 0.00129 0.00027 0.00155 -2.77660 D86 -0.67749 0.00004 0.00103 0.00039 0.00143 -0.67606 D87 1.34340 0.00002 0.00095 -0.00047 0.00048 1.34388 D88 -0.89842 0.00002 0.00018 0.00090 0.00108 -0.89734 D89 1.16799 0.00003 0.00025 0.00137 0.00163 1.16962 D90 -3.08072 0.00011 0.00025 0.00144 0.00169 -3.07903 D91 1.12378 -0.00001 0.00027 0.00117 0.00144 1.12522 D92 -3.09300 0.00000 0.00034 0.00165 0.00199 -3.09101 D93 -1.05852 0.00008 0.00034 0.00171 0.00205 -1.05647 D94 -3.05564 0.00000 0.00025 0.00097 0.00121 -3.05443 D95 -0.98924 0.00002 0.00032 0.00144 0.00176 -0.98747 D96 1.04524 0.00009 0.00032 0.00151 0.00183 1.04706 D97 0.55517 0.00005 0.00015 0.00469 0.00484 0.56001 D98 2.69172 -0.00002 0.00016 0.00434 0.00450 2.69621 D99 -1.51668 0.00002 0.00015 0.00437 0.00451 -1.51217 D100 -1.14762 -0.00008 0.00020 -0.00204 -0.00184 -1.14946 D101 0.92659 0.00007 0.00021 -0.00115 -0.00094 0.92566 D102 3.03790 0.00005 0.00021 -0.00109 -0.00088 3.03702 D103 3.08032 -0.00010 0.00018 -0.00246 -0.00229 3.07804 D104 -1.12865 0.00004 0.00019 -0.00157 -0.00138 -1.13003 D105 0.98266 0.00003 0.00018 -0.00151 -0.00133 0.98134 D106 1.04607 -0.00007 0.00021 -0.00225 -0.00204 1.04402 D107 3.12028 0.00008 0.00022 -0.00136 -0.00114 3.11914 D108 -1.05159 0.00006 0.00022 -0.00130 -0.00108 -1.05268 D109 1.36407 -0.00004 -0.00013 -0.00090 -0.00103 1.36304 D110 -0.80114 -0.00002 -0.00011 -0.00077 -0.00088 -0.80202 D111 -2.86563 0.00002 -0.00013 -0.00074 -0.00087 -2.86650 D112 2.32390 -0.00023 -0.00018 -0.00258 -0.00276 2.32114 D113 -1.86331 -0.00022 -0.00013 -0.00308 -0.00322 -1.86652 D114 0.25307 -0.00012 -0.00018 -0.00250 -0.00268 0.25040 D115 3.10028 0.00005 0.00010 0.00231 0.00242 3.10269 D116 0.02283 -0.00004 -0.00005 -0.00220 -0.00225 0.02058 D117 -1.06962 0.00000 0.00000 -0.00022 -0.00022 -1.06984 D118 1.03765 0.00001 0.00000 -0.00017 -0.00017 1.03748 D119 3.12500 0.00000 -0.00001 -0.00021 -0.00022 3.12478 D120 -2.60044 0.00000 -0.00107 -0.00326 -0.00433 -2.60476 D121 1.57916 -0.00003 -0.00103 -0.00255 -0.00358 1.57558 D122 -0.51098 -0.00006 -0.00100 -0.00375 -0.00476 -0.51574 D123 1.59210 0.00002 -0.00119 -0.00318 -0.00437 1.58774 D124 -0.51149 -0.00001 -0.00115 -0.00247 -0.00362 -0.51511 D125 -2.60163 -0.00004 -0.00112 -0.00368 -0.00480 -2.60642 D126 -0.54466 -0.00001 -0.00098 -0.00254 -0.00352 -0.54819 D127 -2.64825 -0.00004 -0.00095 -0.00183 -0.00278 -2.65103 D128 1.54479 -0.00006 -0.00092 -0.00304 -0.00395 1.54084 D129 1.24679 0.00009 0.00039 0.00187 0.00226 1.24905 D130 -0.83758 0.00002 0.00026 0.00209 0.00235 -0.83522 D131 -2.91774 -0.00023 0.00033 0.00082 0.00114 -2.91660 D132 2.10527 -0.00007 0.00091 0.00512 0.00603 2.11130 D133 -1.02689 -0.00007 0.00006 0.00287 0.00293 -1.02396 D134 -2.11206 -0.00008 0.00106 0.00538 0.00644 -2.10562 D135 1.03896 -0.00007 0.00021 0.00314 0.00335 1.04230 D136 -0.01618 0.00008 0.00104 0.00634 0.00739 -0.00879 D137 3.13484 0.00008 0.00020 0.00410 0.00429 3.13913 D138 1.59785 0.00000 -0.00014 0.00137 0.00122 1.59907 D139 -0.45697 -0.00001 -0.00021 0.00142 0.00121 -0.45576 D140 -2.59849 -0.00001 0.00001 0.00153 0.00154 -2.59695 D141 -0.42941 0.00004 -0.00008 0.00088 0.00079 -0.42862 D142 -2.48423 0.00002 -0.00015 0.00093 0.00078 -2.48345 D143 1.65744 0.00002 0.00007 0.00104 0.00111 1.65855 D144 -2.55869 0.00007 0.00005 0.00103 0.00108 -2.55761 D145 1.66968 0.00006 -0.00002 0.00108 0.00107 1.67074 D146 -0.47184 0.00006 0.00020 0.00120 0.00139 -0.47045 D147 -0.71862 -0.00006 0.00029 -0.00088 -0.00059 -0.71922 D148 -2.81524 -0.00002 0.00022 -0.00104 -0.00082 -2.81606 D149 1.39388 -0.00001 0.00026 -0.00177 -0.00151 1.39237 D150 -2.42652 -0.00009 -0.00078 -0.00484 -0.00562 -2.43214 D151 -0.29779 -0.00004 -0.00056 -0.00531 -0.00587 -0.30366 D152 1.70541 -0.00006 -0.00071 -0.00430 -0.00501 1.70039 D153 1.08538 0.00001 -0.00078 -0.00198 -0.00276 1.08262 D154 -3.10330 0.00000 -0.00089 -0.00168 -0.00257 -3.10587 D155 -1.07463 0.00002 -0.00106 -0.00160 -0.00266 -1.07729 D156 3.12680 0.00000 -0.00068 -0.00191 -0.00260 3.12420 D157 -1.06188 -0.00001 -0.00079 -0.00161 -0.00241 -1.06429 D158 0.96679 0.00001 -0.00096 -0.00154 -0.00250 0.96429 D159 -1.04887 0.00000 -0.00098 -0.00189 -0.00288 -1.05175 D160 1.04564 -0.00001 -0.00109 -0.00159 -0.00269 1.04295 D161 3.07431 0.00001 -0.00126 -0.00152 -0.00278 3.07153 D162 1.10671 0.00002 -0.00037 -0.00444 -0.00481 1.10190 D163 -3.08066 -0.00005 -0.00002 -0.00423 -0.00425 -3.08491 D164 -0.99920 -0.00001 -0.00025 -0.00432 -0.00457 -1.00376 D165 -2.66953 0.00017 0.00143 0.00386 0.00528 -2.66424 D166 -0.59261 -0.00004 0.00138 0.00273 0.00412 -0.58849 D167 1.48858 0.00001 0.00138 0.00381 0.00519 1.49377 D168 1.51390 0.00016 0.00147 0.00393 0.00539 1.51929 D169 -2.69237 -0.00004 0.00142 0.00280 0.00422 -2.68814 D170 -0.61118 0.00000 0.00142 0.00388 0.00530 -0.60589 D171 -0.53756 0.00014 0.00172 0.00334 0.00506 -0.53250 D172 1.53936 -0.00006 0.00167 0.00222 0.00389 1.54325 D173 -2.66264 -0.00002 0.00167 0.00329 0.00496 -2.65768 D174 1.49685 -0.00002 0.00047 0.00705 0.00751 1.50436 D175 -0.63836 0.00001 0.00010 0.00676 0.00687 -0.63150 D176 -2.72007 0.00001 0.00036 0.00646 0.00682 -2.71325 D177 2.71409 0.00019 0.00015 0.00827 0.00842 2.72251 D178 -1.48541 0.00011 0.00015 0.00858 0.00873 -1.47668 D179 0.63383 0.00008 0.00030 0.00890 0.00920 0.64303 D180 -3.02688 0.00009 -0.00047 -0.00101 -0.00148 -3.02837 D181 0.10484 0.00008 0.00042 0.00134 0.00176 0.10659 D182 -0.99017 0.00009 0.00056 0.00507 0.00563 -0.98454 D183 1.12628 -0.00002 0.00052 0.00433 0.00486 1.13114 D184 -3.07870 0.00001 0.00058 0.00442 0.00500 -3.07370 D185 -2.57227 -0.00004 -0.00024 0.00336 0.00312 -2.56915 D186 1.59559 0.00001 -0.00045 0.00214 0.00169 1.59729 D187 -0.49478 0.00002 -0.00029 0.00249 0.00220 -0.49258 D188 1.69039 -0.00005 0.00012 0.00272 0.00284 1.69322 D189 -0.42493 0.00000 -0.00009 0.00150 0.00141 -0.42352 D190 -2.51531 0.00002 0.00007 0.00185 0.00192 -2.51339 D191 -0.51410 -0.00003 -0.00040 0.00323 0.00283 -0.51127 D192 -2.62942 0.00002 -0.00061 0.00201 0.00140 -2.62802 D193 1.56339 0.00003 -0.00045 0.00236 0.00191 1.56530 D194 -0.68895 0.00002 0.00009 -0.00045 -0.00036 -0.68931 D195 -2.74126 0.00001 0.00036 -0.00070 -0.00034 -2.74160 D196 1.54289 0.00004 0.00058 -0.00113 -0.00056 1.54234 D197 2.47131 -0.00005 -0.00064 0.00141 0.00077 2.47208 D198 -0.69966 -0.00005 -0.00048 -0.00049 -0.00097 -0.70064 D199 -1.74070 -0.00002 -0.00075 0.00102 0.00027 -1.74043 D200 1.37151 -0.00003 -0.00059 -0.00089 -0.00148 1.37003 D201 0.23814 -0.00004 -0.00099 0.00156 0.00057 0.23871 D202 -2.93283 -0.00005 -0.00084 -0.00034 -0.00118 -2.93401 D203 1.60214 -0.00004 0.00016 0.00127 0.00143 1.60357 D204 -0.49358 -0.00002 0.00038 0.00080 0.00118 -0.49240 D205 -2.56689 0.00003 0.00057 0.00167 0.00224 -2.56464 D206 -0.46054 -0.00002 -0.00029 0.00168 0.00139 -0.45915 D207 -2.55625 0.00000 -0.00007 0.00122 0.00114 -2.55511 D208 1.65362 0.00005 0.00012 0.00209 0.00221 1.65583 D209 -2.56642 0.00001 0.00025 0.00212 0.00237 -2.56405 D210 1.62105 0.00003 0.00047 0.00166 0.00212 1.62317 D211 -0.45226 0.00008 0.00066 0.00253 0.00319 -0.44907 D212 1.17655 0.00003 0.00017 -0.00134 -0.00117 1.17537 D213 -0.91137 0.00003 -0.00021 -0.00090 -0.00110 -0.91247 D214 -2.94949 0.00000 -0.00039 -0.00130 -0.00169 -2.95117 D215 0.57084 -0.00006 -0.00049 -0.00285 -0.00334 0.56750 D216 2.70506 -0.00004 -0.00034 -0.00256 -0.00290 2.70216 D217 -1.54363 -0.00005 -0.00002 -0.00276 -0.00278 -1.54641 D218 -0.60574 0.00000 0.00025 -0.00059 -0.00034 -0.60608 D219 1.42886 0.00002 0.00017 -0.00078 -0.00061 1.42825 D220 -2.84490 0.00006 -0.00013 -0.00112 -0.00125 -2.84615 D221 1.48036 0.00000 -0.00007 0.00010 0.00003 1.48039 D222 -2.76823 0.00002 -0.00015 -0.00009 -0.00024 -2.76847 D223 -0.75881 0.00006 -0.00046 -0.00042 -0.00088 -0.75968 D224 -2.68673 0.00001 -0.00009 -0.00089 -0.00098 -2.68771 D225 -0.65213 0.00003 -0.00017 -0.00109 -0.00125 -0.65338 D226 1.35729 0.00007 -0.00047 -0.00142 -0.00189 1.35540 D227 -3.00545 0.00002 -0.00063 0.00475 0.00411 -3.00134 D228 -0.88035 0.00001 -0.00041 0.00529 0.00488 -0.87547 D229 1.22582 0.00004 -0.00038 0.00481 0.00443 1.23025 D230 -1.01437 -0.00010 -0.00025 -0.00125 -0.00150 -1.01587 D231 1.07172 -0.00004 -0.00010 -0.00120 -0.00129 1.07043 D232 -3.12624 -0.00004 -0.00037 -0.00145 -0.00183 -3.12806 D233 -3.04409 -0.00007 -0.00015 -0.00135 -0.00150 -3.04558 D234 -0.95799 -0.00001 0.00000 -0.00130 -0.00129 -0.95929 D235 1.12723 -0.00002 -0.00027 -0.00155 -0.00183 1.12541 D236 1.19661 -0.00003 0.00009 -0.00072 -0.00063 1.19598 D237 -3.00048 0.00003 0.00024 -0.00067 -0.00042 -3.00091 D238 -0.91525 0.00003 -0.00003 -0.00093 -0.00096 -0.91621 D239 1.10199 0.00008 -0.00029 -0.00057 -0.00085 1.10114 D240 -1.10383 0.00001 -0.00067 -0.00145 -0.00212 -1.10595 D241 3.12226 0.00006 -0.00052 -0.00072 -0.00124 3.12102 D242 -0.01836 -0.00004 -0.00009 -0.00068 -0.00076 -0.01912 D243 -3.13088 -0.00004 -0.00025 0.00122 0.00097 -3.12990 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.054177 0.001800 NO RMS Displacement 0.012670 0.001200 NO Predicted change in Energy=-9.109608D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 16:10:09 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 -7.388702 0.832292 0.717371 2 6 0 -5.546088 -0.114942 -0.494927 3 6 0 -6.420296 -0.051376 -1.747659 4 6 0 -7.850837 -0.466957 -1.361272 5 6 0 -8.273168 0.232734 -0.097095 6 1 0 -6.031192 -0.764734 -2.478014 7 1 0 -8.513878 -0.168261 -2.186270 8 1 0 -9.323667 0.293320 0.167608 9 1 0 -5.617086 -1.104374 -0.030325 10 8 0 -6.039422 0.866785 0.477519 11 8 0 -4.246427 0.236591 -0.798040 12 8 0 -6.390689 1.221622 -2.361414 13 1 0 -6.581146 1.886587 -1.679744 14 8 0 -7.837877 -1.893901 -1.223722 15 1 0 -8.639451 -2.158394 -0.745573 16 6 0 -7.859213 1.590286 1.935483 17 8 0 -7.069661 1.674781 3.021212 18 8 0 -8.941019 2.134360 1.935456 19 6 0 -5.971331 0.778835 3.281407 20 1 0 -6.185217 -0.229856 2.915109 21 1 0 -5.049578 1.155924 2.835720 22 1 0 -5.883244 0.753177 4.369430 23 6 0 -2.205263 -1.052026 -0.608960 24 6 0 -0.870122 0.784547 -1.278943 25 6 0 -1.771208 1.802245 -0.549840 26 6 0 -2.505024 1.123597 0.618711 27 6 0 -3.207848 -0.153374 0.122060 28 1 0 -1.432976 -1.373653 0.107127 29 1 0 -2.522812 2.130426 -1.283436 30 1 0 -1.756353 0.846450 1.368441 31 1 0 -3.641193 -0.695211 0.968390 32 1 0 -0.478223 1.216362 -2.208409 33 8 0 -1.585240 -0.358564 -1.691754 34 8 0 0.199950 0.458331 -0.417247 35 8 0 -1.039022 2.906455 -0.050213 36 1 0 -0.288281 3.087820 -0.642606 37 8 0 -3.407986 1.991404 1.273797 38 1 0 -4.207641 2.050652 0.721377 39 6 0 -2.861473 -2.324677 -1.130640 40 8 0 -2.198829 -2.856228 -2.163757 41 8 0 -3.840459 -2.824062 -0.613325 42 6 0 -2.739530 -4.090615 -2.673113 43 1 0 -2.721272 -4.862349 -1.899420 44 1 0 -3.768808 -3.944582 -3.009395 45 1 0 -2.095511 -4.364654 -3.508370 46 6 0 2.597890 0.661140 -0.450506 47 6 0 3.727014 -1.267218 0.353676 48 6 0 2.956535 -2.033654 -0.757172 49 6 0 1.482399 -1.604355 -0.726336 50 6 0 1.367122 -0.083780 -1.028062 51 1 0 3.381438 0.696297 -1.214976 52 1 0 3.017671 -3.105215 -0.524409 53 1 0 0.921342 -2.163116 -1.479161 54 1 0 1.338059 0.073434 -2.110058 55 1 0 3.740189 -1.838824 1.285307 56 8 0 3.087892 -0.035377 0.705068 57 8 0 5.032983 -1.023649 -0.098716 58 8 0 3.462768 -1.762605 -2.048088 59 1 0 4.381238 -2.088551 -2.065239 60 8 0 0.912666 -1.949131 0.533479 61 1 0 1.098012 -1.217859 1.145363 62 6 0 2.210572 2.092855 -0.108658 63 8 0 2.390696 2.402801 1.172941 64 8 0 1.774339 2.846938 -0.958618 65 6 0 1.901872 3.703776 1.580999 66 1 0 2.353557 4.487682 0.969493 67 1 0 0.814638 3.724481 1.479052 68 1 0 2.198015 3.804082 2.624625 69 6 0 7.403275 -1.473307 0.071161 70 6 0 7.435542 0.884877 -0.453928 71 6 0 6.601244 1.294565 0.779751 72 6 0 6.297419 0.085863 1.682870 73 6 0 6.094816 -1.183967 0.844191 74 1 0 8.019912 -2.139001 0.686188 75 1 0 5.654525 1.727901 0.426369 76 1 0 7.183328 -0.074559 2.307707 77 1 0 5.866097 -2.030882 1.501113 78 1 0 6.773549 0.640678 -1.292867 79 8 0 8.208879 -0.309243 -0.133521 80 8 0 8.305616 1.862404 -0.865718 81 1 0 8.589025 2.341928 -0.064352 82 8 0 7.350153 2.272725 1.490553 83 1 0 6.889502 2.436537 2.329480 84 8 0 5.238741 0.366337 2.579091 85 1 0 4.429544 0.534963 2.054351 86 6 0 7.166531 -2.200913 -1.272956 87 8 0 7.974861 -1.779155 -2.252962 88 8 0 6.357072 -3.088007 -1.424566 89 1 0 8.535653 -1.067292 -1.870885 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1304068 0.0232153 0.0211720 Leave Link 202 at Sat Mar 29 16:10:09 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 7770.0055309590 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 Sat Mar 29 16:10:09 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= 9.99D-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= 704 704 704 704 704 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 16:10:11 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 Sat Mar 29 16:10:11 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= 0.001162 -0.000415 0.000770 Rot= 1.000000 -0.000013 0.000021 -0.000047 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= -2856.87376572643 Leave Link 401 at Sat Mar 29 16:10:17 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= 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= -2856.97468116512 DIIS: error= 2.89D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97468116512 IErMin= 1 ErrMin= 2.89D-04 ErrMax= 2.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-04 BMatP= 2.47D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.89D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.385 Goal= None Shift= 0.000 RMSDP=3.84D-05 MaxDP=2.10D-03 OVMax= 2.24D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.84D-05 CP: 1.00D+00 E= -2856.97509626325 Delta-E= -0.000415098135 Rises=F Damp=F DIIS: error= 4.84D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97509626325 IErMin= 2 ErrMin= 4.84D-05 ErrMax= 4.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-06 BMatP= 2.47D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.562D-01 0.106D+01 Coeff: -0.562D-01 0.106D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.97D-06 MaxDP=5.07D-04 DE=-4.15D-04 OVMax= 8.37D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.97508320500 Delta-E= 0.000013058252 Rises=F Damp=F DIIS: error= 9.58D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97508320500 IErMin= 1 ErrMin= 9.58D-05 ErrMax= 9.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 1.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.97D-06 MaxDP=5.07D-04 DE= 1.31D-05 OVMax= 1.85D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.56D-05 CP: 1.00D+00 E= -2856.97506353672 Delta-E= 0.000019668274 Rises=F Damp=F DIIS: error= 2.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97508320500 IErMin= 1 ErrMin= 9.58D-05 ErrMax= 2.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-05 BMatP= 1.74D-05 IDIUse=3 WtCom= 4.02D-01 WtEn= 5.98D-01 Coeff-Com: 0.633D+00 0.367D+00 Coeff-En: 0.697D+00 0.303D+00 Coeff: 0.672D+00 0.328D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.75D-06 MaxDP=8.03D-04 DE= 1.97D-05 OVMax= 1.36D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.30D-06 CP: 1.00D+00 9.06D-01 E= -2856.97509736750 Delta-E= -0.000033830773 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97509736750 IErMin= 3 ErrMin= 1.92D-05 ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-07 BMatP= 1.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.633D-01 0.751D-01 0.862D+00 Coeff: 0.633D-01 0.751D-01 0.862D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=9.02D-05 DE=-3.38D-05 OVMax= 1.35D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 1.00D+00 9.15D-01 9.65D-01 E= -2856.97509723988 Delta-E= 0.000000127620 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2856.97509736750 IErMin= 4 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-07 BMatP= 3.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-02 0.234D-01 0.570D+00 0.410D+00 Coeff: -0.383D-02 0.234D-01 0.570D+00 0.410D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.16D-07 MaxDP=5.67D-05 DE= 1.28D-07 OVMax= 8.18D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.99D-07 CP: 1.00D+00 9.17D-01 9.73D-01 4.20D-01 E= -2856.97509766772 Delta-E= -0.000000427843 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97509766772 IErMin= 5 ErrMin= 2.02D-06 ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-09 BMatP= 3.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-02 0.119D-01 0.303D+00 0.229D+00 0.460D+00 Coeff: -0.320D-02 0.119D-01 0.303D+00 0.229D+00 0.460D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=1.12D-05 DE=-4.28D-07 OVMax= 1.70D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.36D-08 CP: 1.00D+00 9.17D-01 9.72D-01 4.30D-01 6.52D-01 E= -2856.97509767177 Delta-E= -0.000000004051 Rises=F Damp=F DIIS: error= 8.07D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97509767177 IErMin= 6 ErrMin= 8.07D-07 ErrMax= 8.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-10 BMatP= 6.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-02 0.427D-02 0.110D+00 0.859D-01 0.276D+00 0.526D+00 Coeff: -0.142D-02 0.427D-02 0.110D+00 0.859D-01 0.276D+00 0.526D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.43D-08 MaxDP=4.74D-06 DE=-4.05D-09 OVMax= 7.55D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.74D-08 CP: 1.00D+00 9.17D-01 9.72D-01 4.29D-01 6.89D-01 CP: 7.38D-01 E= -2856.97509767243 Delta-E= -0.000000000658 Rises=F Damp=F DIIS: error= 2.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97509767243 IErMin= 7 ErrMin= 2.91D-07 ErrMax= 2.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 7.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-03 0.108D-02 0.278D-01 0.230D-01 0.109D+00 0.330D+00 Coeff-Com: 0.510D+00 Coeff: -0.448D-03 0.108D-02 0.278D-01 0.230D-01 0.109D+00 0.330D+00 Coeff: 0.510D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=1.39D-06 DE=-6.58D-10 OVMax= 2.43D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.89D-09 CP: 1.00D+00 9.17D-01 9.72D-01 4.30D-01 7.03D-01 CP: 7.89D-01 6.47D-01 E= -2856.97509767231 Delta-E= 0.000000000122 Rises=F Damp=F DIIS: error= 6.16D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.97509767243 IErMin= 8 ErrMin= 6.16D-08 ErrMax= 6.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-12 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-04-0.402D-04-0.949D-03-0.225D-04 0.185D-01 0.102D+00 Coeff-Com: 0.271D+00 0.609D+00 Coeff: -0.395D-04-0.402D-04-0.949D-03-0.225D-04 0.185D-01 0.102D+00 Coeff: 0.271D+00 0.609D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.97D-09 MaxDP=3.30D-07 DE= 1.22D-10 OVMax= 6.28D-07 SCF Done: E(RB3LYP) = -2856.97509767 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0086 KE= 2.832509473829D+03 PE=-2.223218327153D+04 EE= 8.772693169070D+03 Leave Link 502 at Sat Mar 29 16:13:13 2014, MaxMem= 1048576000 cpu: 1404.8 (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 Sat Mar 29 16:13:14 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 Sat Mar 29 16:13:14 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 16:14:09 2014, MaxMem= 1048576000 cpu: 437.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.89990668D+00-1.13108474D+00 9.90260307D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061266 0.000000925 0.000016878 2 6 -0.000174274 -0.000002247 0.000139538 3 6 0.000009472 0.000029304 -0.000039316 4 6 0.000014361 -0.000000268 -0.000004117 5 6 0.000009669 0.000013881 -0.000009829 6 1 -0.000003583 -0.000005155 -0.000015412 7 1 -0.000020533 0.000006253 -0.000001157 8 1 -0.000000996 -0.000013296 0.000009225 9 1 0.000003878 0.000004167 -0.000010601 10 8 0.000087471 -0.000047719 -0.000132320 11 8 0.000076546 0.000118802 -0.000018331 12 8 0.000006431 -0.000029703 0.000015685 13 1 -0.000000008 -0.000002078 0.000003565 14 8 0.000016451 0.000001252 0.000038231 15 1 -0.000010896 0.000003873 -0.000030486 16 6 0.000062712 -0.000042727 -0.000014863 17 8 -0.000062842 0.000122055 -0.000007140 18 8 -0.000046976 -0.000004199 0.000017649 19 6 0.000074606 -0.000119919 0.000021288 20 1 -0.000012691 0.000006147 0.000000849 21 1 -0.000003997 0.000023658 -0.000012936 22 1 -0.000015844 0.000010068 0.000011672 23 6 0.000040441 -0.000073520 0.000079461 24 6 0.000015374 -0.000076597 -0.000007459 25 6 -0.000104661 0.000061469 0.000009115 26 6 0.000102143 -0.000015090 -0.000096540 27 6 0.000002691 -0.000079403 -0.000047715 28 1 -0.000000276 0.000012257 0.000038834 29 1 0.000017792 -0.000008275 -0.000029052 30 1 -0.000008033 0.000001707 0.000015811 31 1 0.000015048 0.000018680 0.000030819 32 1 0.000018938 0.000030331 0.000008015 33 8 0.000057728 0.000045806 0.000033972 34 8 -0.000076868 -0.000118744 0.000055407 35 8 0.000079134 -0.000010344 0.000122393 36 1 -0.000032524 0.000016607 -0.000063166 37 8 -0.000055458 0.000035529 0.000045756 38 1 -0.000000031 -0.000010949 -0.000003720 39 6 -0.000132151 0.000192587 -0.000294239 40 8 -0.000009701 -0.000042115 0.000101236 41 8 0.000077963 -0.000116248 0.000106619 42 6 -0.000002082 -0.000012370 0.000007303 43 1 0.000000120 -0.000009840 0.000003681 44 1 -0.000009318 0.000009820 -0.000000393 45 1 0.000012351 -0.000001357 -0.000005743 46 6 -0.000061223 0.000240997 -0.000221683 47 6 0.000252204 0.000028032 0.000017574 48 6 -0.000015298 -0.000001207 -0.000211997 49 6 0.000002893 -0.000011146 0.000097761 50 6 0.000020910 0.000098473 -0.000069130 51 1 0.000038738 -0.000047992 0.000036977 52 1 -0.000042152 -0.000022524 0.000017731 53 1 0.000022810 -0.000001245 -0.000046789 54 1 -0.000014115 -0.000064168 0.000011050 55 1 -0.000005366 0.000022941 0.000018746 56 8 -0.000079797 -0.000068176 0.000137480 57 8 -0.000176132 0.000015051 0.000077253 58 8 -0.000124615 -0.000021366 0.000091703 59 1 0.000070406 0.000019985 -0.000008681 60 8 -0.000005671 -0.000005771 -0.000028952 61 1 0.000026967 0.000003101 0.000010266 62 6 0.000178209 -0.000066733 -0.000061728 63 8 -0.000085018 0.000065156 0.000103419 64 8 -0.000040337 -0.000003045 -0.000030817 65 6 0.000039777 -0.000103529 -0.000010131 66 1 -0.000024552 0.000026579 -0.000017953 67 1 -0.000025805 0.000006683 -0.000018802 68 1 0.000008065 0.000014772 0.000010959 69 6 -0.000018773 0.000134278 0.000025572 70 6 -0.000035238 0.000039814 0.000226858 71 6 0.000115256 0.000083162 -0.000207053 72 6 -0.000135360 -0.000049957 0.000070384 73 6 -0.000033137 0.000072246 0.000020306 74 1 0.000024981 0.000006364 -0.000029710 75 1 0.000001844 -0.000021668 0.000023259 76 1 0.000037651 -0.000034107 0.000000324 77 1 0.000006793 -0.000003808 0.000037911 78 1 0.000010521 -0.000018971 -0.000017841 79 8 -0.000038319 -0.000067103 -0.000019737 80 8 0.000071071 0.000024765 0.000019074 81 1 -0.000084120 -0.000035053 -0.000083318 82 8 -0.000136473 -0.000035567 0.000134267 83 1 0.000143675 0.000030820 -0.000070475 84 8 0.000068021 -0.000005748 -0.000040904 85 1 -0.000029999 -0.000007398 0.000006427 86 6 0.000267301 -0.000102280 -0.000041984 87 8 -0.000124809 -0.000035417 0.000021402 88 8 -0.000004549 -0.000064385 -0.000080416 89 1 -0.000023548 0.000042130 0.000012934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294239 RMS 0.000069939 Leave Link 716 at Sat Mar 29 16:14:09 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 0.000191357 RMS 0.000039672 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 = .39672D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 DE= -1.04D-05 DEPred=-9.11D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.38D-02 DXNew= 1.1554D+00 1.3135D-01 Trust test= 1.14D+00 RLast= 4.38D-02 DXMaxT set to 6.87D-01 ITU= 1 1 0 1 1 1 -1 -1 1 1 1 1 1 1 0 0 0 0 -1 1 ITU= 0 -1 0 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00095 0.00215 0.00392 0.00479 0.00533 Eigenvalues --- 0.00557 0.00572 0.00643 0.00681 0.00699 Eigenvalues --- 0.00752 0.00812 0.00965 0.01021 0.01168 Eigenvalues --- 0.01259 0.01280 0.01321 0.01370 0.01389 Eigenvalues --- 0.01394 0.01422 0.01455 0.01522 0.01537 Eigenvalues --- 0.01565 0.01579 0.01593 0.01698 0.01801 Eigenvalues --- 0.01929 0.02009 0.02103 0.02209 0.02224 Eigenvalues --- 0.02274 0.02351 0.02527 0.02931 0.03033 Eigenvalues --- 0.03088 0.03301 0.03428 0.03720 0.03968 Eigenvalues --- 0.04002 0.04088 0.04186 0.04408 0.04426 Eigenvalues --- 0.04491 0.04592 0.04727 0.04752 0.04772 Eigenvalues --- 0.04807 0.04907 0.04920 0.04954 0.05075 Eigenvalues --- 0.05156 0.05275 0.05333 0.05379 0.05406 Eigenvalues --- 0.05504 0.05648 0.05699 0.05773 0.05896 Eigenvalues --- 0.05916 0.06066 0.06212 0.06373 0.06432 Eigenvalues --- 0.06577 0.06644 0.06727 0.06754 0.06784 Eigenvalues --- 0.06943 0.06988 0.07126 0.07254 0.07292 Eigenvalues --- 0.07358 0.07439 0.07519 0.07673 0.07863 Eigenvalues --- 0.08111 0.08522 0.08773 0.08839 0.09443 Eigenvalues --- 0.09555 0.09749 0.09874 0.10156 0.10234 Eigenvalues --- 0.10336 0.10645 0.10689 0.10813 0.10847 Eigenvalues --- 0.11520 0.11791 0.12094 0.12208 0.12876 Eigenvalues --- 0.13202 0.14723 0.15178 0.15662 0.15802 Eigenvalues --- 0.15885 0.15943 0.15977 0.15996 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16034 0.16064 0.16089 0.16134 0.16181 Eigenvalues --- 0.16286 0.16610 0.16667 0.16766 0.17140 Eigenvalues --- 0.17335 0.17766 0.17962 0.18666 0.18766 Eigenvalues --- 0.19007 0.19448 0.19613 0.19833 0.19929 Eigenvalues --- 0.20246 0.20798 0.21199 0.21288 0.21961 Eigenvalues --- 0.22619 0.23213 0.23631 0.24051 0.24380 Eigenvalues --- 0.24533 0.24904 0.24915 0.25017 0.25090 Eigenvalues --- 0.25151 0.25297 0.25501 0.25640 0.25941 Eigenvalues --- 0.26459 0.26531 0.26847 0.27011 0.27399 Eigenvalues --- 0.27496 0.27546 0.27772 0.27963 0.27977 Eigenvalues --- 0.28407 0.29515 0.29794 0.30229 0.30492 Eigenvalues --- 0.30511 0.30607 0.30715 0.30730 0.30763 Eigenvalues --- 0.30800 0.30819 0.30935 0.30979 0.31030 Eigenvalues --- 0.31079 0.31123 0.31143 0.31159 0.31183 Eigenvalues --- 0.31320 0.31498 0.31543 0.31601 0.31714 Eigenvalues --- 0.31779 0.31841 0.31893 0.31912 0.31939 Eigenvalues --- 0.31947 0.32259 0.32403 0.32975 0.33505 Eigenvalues --- 0.33960 0.34136 0.35126 0.36856 0.37164 Eigenvalues --- 0.38200 0.39055 0.39705 0.40532 0.40772 Eigenvalues --- 0.40819 0.40999 0.41114 0.41796 0.42112 Eigenvalues --- 0.42217 0.42485 0.42724 0.42826 0.43059 Eigenvalues --- 0.43485 0.43734 0.43809 0.44136 0.44506 Eigenvalues --- 0.44784 0.45377 0.46675 0.47036 0.48095 Eigenvalues --- 0.51911 0.52594 0.52664 0.52816 0.53153 Eigenvalues --- 0.53308 0.53614 0.53671 0.53685 0.53762 Eigenvalues --- 0.53935 0.54033 0.54376 0.54387 0.54840 Eigenvalues --- 0.59654 0.76730 0.89374 0.89625 0.89963 Eigenvalues --- 0.90422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-2.24271796D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.58D-05 SmlDif= 1.00D-05 RMS Error= 0.1626088075D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.03537 0.14757 -0.10703 -0.13639 0.06047 Iteration 1 RMS(Cart)= 0.01024835 RMS(Int)= 0.00001765 Iteration 2 RMS(Cart)= 0.00004015 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 ITry= 1 IFail=0 DXMaxC= 5.05D-02 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53893 -0.00001 -0.00001 -0.00001 -0.00002 2.53890 R2 2.59056 0.00006 0.00005 0.00019 0.00025 2.59081 R3 2.85326 0.00002 0.00002 0.00007 0.00010 2.85335 R4 2.88925 0.00002 -0.00003 0.00012 0.00009 2.88934 R5 2.06998 -0.00001 0.00003 -0.00009 -0.00005 2.06993 R6 2.77270 -0.00010 -0.00006 -0.00062 -0.00068 2.77202 R7 2.60794 0.00013 0.00002 0.00044 0.00046 2.60839 R8 2.90824 0.00000 -0.00001 -0.00002 -0.00004 2.90821 R9 2.06465 0.00001 0.00005 -0.00004 0.00001 2.06466 R10 2.67120 -0.00004 0.00002 -0.00005 -0.00003 2.67118 R11 2.84470 -0.00001 0.00002 0.00013 0.00015 2.84485 R12 2.07824 0.00001 0.00001 -0.00003 -0.00002 2.07822 R13 2.70914 -0.00001 -0.00003 -0.00009 -0.00013 2.70902 R14 2.05041 0.00000 0.00002 -0.00003 -0.00001 2.05039 R15 2.72364 0.00006 0.00000 0.00012 0.00012 2.72376 R16 1.83520 0.00000 0.00000 0.00001 0.00001 1.83522 R17 1.83323 -0.00001 0.00000 -0.00001 -0.00001 1.83322 R18 2.54190 0.00001 0.00002 -0.00010 -0.00008 2.54182 R19 2.28830 0.00004 0.00002 0.00003 0.00005 2.28835 R20 2.72327 0.00009 -0.00005 0.00018 0.00013 2.72340 R21 2.06783 0.00000 0.00000 -0.00005 -0.00005 2.06778 R22 2.06185 0.00001 0.00004 -0.00002 0.00002 2.06187 R23 2.06336 0.00001 0.00004 -0.00002 0.00002 2.06338 R24 2.89513 0.00001 0.00004 0.00001 0.00005 2.89518 R25 2.08098 0.00002 0.00001 0.00008 0.00009 2.08107 R26 2.69759 0.00003 0.00000 0.00006 0.00006 2.69765 R27 2.87983 0.00004 0.00001 0.00010 0.00011 2.87995 R28 2.91487 0.00006 0.00013 0.00052 0.00066 2.91553 R29 2.07350 0.00001 0.00001 -0.00001 -0.00001 2.07349 R30 2.66479 -0.00004 -0.00008 -0.00039 -0.00047 2.66432 R31 2.66846 -0.00004 0.00008 -0.00027 -0.00019 2.66827 R32 2.90586 -0.00004 0.00003 -0.00009 -0.00007 2.90579 R33 2.07936 0.00000 0.00001 -0.00008 -0.00007 2.07929 R34 2.67582 0.00005 -0.00002 0.00008 0.00006 2.67587 R35 2.90998 0.00001 -0.00003 -0.00010 -0.00012 2.90986 R36 2.06959 0.00001 0.00002 -0.00005 -0.00003 2.06955 R37 2.67085 0.00007 -0.00002 0.00026 0.00024 2.67109 R38 2.06806 0.00001 0.00002 -0.00005 -0.00003 2.06803 R39 2.69196 0.00006 0.00008 -0.00007 0.00001 2.69197 R40 1.83939 0.00002 -0.00001 0.00004 0.00003 1.83942 R41 1.84006 0.00000 0.00000 -0.00001 -0.00001 1.84005 R42 2.52756 -0.00006 -0.00001 -0.00018 -0.00019 2.52737 R43 2.29539 0.00003 0.00002 0.00001 0.00003 2.29542 R44 2.72246 0.00001 0.00001 0.00007 0.00008 2.72254 R45 2.06535 0.00001 0.00002 -0.00002 0.00001 2.06535 R46 2.06476 0.00001 0.00002 -0.00001 0.00001 2.06477 R47 2.05929 0.00001 0.00003 -0.00001 0.00001 2.05930 R48 2.92954 -0.00001 -0.00009 -0.00029 -0.00039 2.92916 R49 2.06975 0.00000 0.00005 -0.00006 -0.00001 2.06974 R50 2.71265 0.00015 -0.00018 0.00037 0.00019 2.71285 R51 2.87629 -0.00008 -0.00001 -0.00033 -0.00033 2.87596 R52 2.93671 0.00015 0.00004 0.00044 0.00048 2.93719 R53 2.06564 0.00000 0.00001 -0.00004 -0.00004 2.06560 R54 2.70527 0.00006 -0.00019 -0.00005 -0.00024 2.70503 R55 2.65205 -0.00012 0.00015 -0.00022 -0.00007 2.65198 R56 2.90202 -0.00003 0.00002 0.00006 0.00008 2.90210 R57 2.07540 0.00002 0.00002 -0.00001 0.00001 2.07541 R58 2.66994 -0.00009 0.00009 0.00001 0.00010 2.67004 R59 2.93758 0.00000 0.00008 0.00045 0.00052 2.93810 R60 2.06469 0.00002 0.00004 -0.00001 0.00003 2.06472 R61 2.69284 -0.00003 0.00011 0.00003 0.00014 2.69298 R62 2.06688 -0.00002 0.00002 -0.00008 -0.00006 2.06682 R63 2.70057 0.00006 0.00007 0.00021 0.00028 2.70084 R64 1.84200 0.00006 0.00000 0.00001 0.00001 1.84201 R65 1.83558 0.00001 -0.00005 0.00005 0.00001 1.83558 R66 2.51483 0.00006 0.00012 0.00050 0.00062 2.51545 R67 2.30002 0.00003 -0.00003 -0.00006 -0.00010 2.29992 R68 2.73717 -0.00006 -0.00004 -0.00023 -0.00027 2.73689 R69 2.06358 0.00002 0.00001 -0.00002 -0.00001 2.06358 R70 2.06396 0.00003 0.00003 0.00008 0.00011 2.06407 R71 2.05877 0.00001 0.00002 0.00000 0.00002 2.05880 R72 2.92350 0.00015 0.00014 0.00009 0.00023 2.92373 R73 2.07151 -0.00001 0.00002 -0.00001 0.00001 2.07152 R74 2.70299 -0.00007 0.00004 -0.00015 -0.00011 2.70289 R75 2.92273 0.00014 0.00008 0.00021 0.00028 2.92302 R76 2.91892 -0.00012 0.00013 -0.00080 -0.00067 2.91824 R77 2.07155 0.00001 0.00007 -0.00001 0.00006 2.07161 R78 2.75578 -0.00003 0.00000 -0.00012 -0.00012 2.75566 R79 2.59255 0.00000 -0.00013 -0.00002 -0.00015 2.59240 R80 2.90852 0.00008 -0.00020 0.00027 0.00006 2.90858 R81 2.07778 -0.00002 0.00003 0.00003 0.00006 2.07784 R82 2.68773 0.00003 0.00024 0.00017 0.00041 2.68814 R83 2.90114 -0.00002 0.00008 0.00013 0.00021 2.90136 R84 2.07095 0.00004 0.00001 0.00005 0.00006 2.07101 R85 2.67427 -0.00005 0.00004 -0.00006 -0.00002 2.67424 R86 2.07106 0.00002 0.00004 0.00002 0.00006 2.07112 R87 1.84425 -0.00011 -0.00003 -0.00024 -0.00027 1.84398 R88 1.83492 -0.00012 0.00014 0.00003 0.00018 1.83509 R89 1.85018 0.00002 0.00000 0.00007 0.00007 1.85025 R90 2.52947 -0.00011 0.00010 -0.00011 -0.00001 2.52946 R91 2.28739 0.00006 -0.00005 -0.00010 -0.00014 2.28724 R92 1.85849 0.00002 -0.00003 0.00004 0.00001 1.85851 A1 2.15689 -0.00002 0.00002 -0.00012 -0.00011 2.15678 A2 2.10360 -0.00002 0.00000 -0.00007 -0.00008 2.10352 A3 2.02110 0.00004 -0.00002 0.00018 0.00016 2.02126 A4 1.92625 0.00001 -0.00001 -0.00012 -0.00013 1.92613 A5 1.89967 0.00000 0.00004 -0.00012 -0.00008 1.89958 A6 1.92614 -0.00003 -0.00007 -0.00019 -0.00026 1.92589 A7 1.87703 0.00001 0.00008 0.00045 0.00053 1.87756 A8 1.96523 0.00000 0.00005 -0.00011 -0.00006 1.96517 A9 1.86688 0.00001 -0.00009 0.00011 0.00002 1.86691 A10 1.89078 -0.00001 0.00001 -0.00018 -0.00017 1.89061 A11 1.89330 0.00001 -0.00005 0.00013 0.00008 1.89338 A12 1.96192 -0.00001 -0.00004 -0.00004 -0.00008 1.96184 A13 1.89923 -0.00001 0.00003 0.00005 0.00008 1.89931 A14 1.95160 0.00001 -0.00004 0.00005 0.00001 1.95161 A15 1.86533 0.00000 0.00009 0.00000 0.00010 1.86543 A16 1.92422 0.00001 -0.00002 -0.00006 -0.00008 1.92415 A17 1.87416 0.00001 0.00002 0.00025 0.00026 1.87442 A18 1.85925 0.00000 -0.00001 -0.00012 -0.00013 1.85912 A19 1.91197 0.00000 0.00001 -0.00004 -0.00004 1.91194 A20 1.96557 0.00000 -0.00003 -0.00007 -0.00010 1.96547 A21 1.92598 0.00000 0.00004 0.00006 0.00010 1.92608 A22 2.13154 0.00000 -0.00003 -0.00002 -0.00006 2.13148 A23 2.05393 0.00000 0.00001 -0.00014 -0.00013 2.05379 A24 2.09723 0.00000 0.00002 0.00017 0.00019 2.09742 A25 2.01536 0.00001 0.00003 -0.00013 -0.00010 2.01526 A26 2.05950 0.00007 -0.00005 0.00013 0.00008 2.05957 A27 1.88364 -0.00001 0.00002 -0.00014 -0.00012 1.88352 A28 1.88725 -0.00001 0.00002 0.00000 0.00002 1.88726 A29 2.09417 0.00006 0.00013 0.00021 0.00034 2.09452 A30 2.09895 -0.00002 -0.00003 -0.00012 -0.00015 2.09880 A31 2.09000 -0.00004 -0.00011 -0.00008 -0.00019 2.08981 A32 2.15802 -0.00002 0.00009 -0.00026 -0.00016 2.15785 A33 1.94302 -0.00001 0.00008 -0.00005 0.00003 1.94305 A34 1.93397 -0.00003 -0.00004 -0.00017 -0.00021 1.93377 A35 1.82969 -0.00002 0.00000 -0.00014 -0.00014 1.82955 A36 1.92514 0.00002 -0.00001 0.00018 0.00016 1.92531 A37 1.90464 0.00001 -0.00003 0.00005 0.00002 1.90466 A38 1.92517 0.00002 -0.00001 0.00013 0.00012 1.92529 A39 1.89651 -0.00001 0.00005 0.00003 0.00008 1.89658 A40 1.94037 -0.00001 0.00010 -0.00013 -0.00003 1.94034 A41 1.95131 0.00000 -0.00018 -0.00004 -0.00022 1.95109 A42 1.90766 0.00000 0.00005 -0.00009 -0.00003 1.90762 A43 1.85530 0.00001 -0.00005 0.00007 0.00002 1.85532 A44 1.91033 0.00001 0.00003 0.00016 0.00019 1.91053 A45 1.92773 -0.00001 -0.00005 -0.00006 -0.00011 1.92762 A46 1.95731 0.00000 0.00014 0.00033 0.00048 1.95779 A47 1.88248 -0.00003 0.00010 -0.00012 -0.00001 1.88247 A48 1.82572 0.00002 -0.00014 0.00018 0.00003 1.82575 A49 1.91471 -0.00002 -0.00026 0.00000 -0.00026 1.91445 A50 1.95591 0.00005 0.00019 -0.00033 -0.00014 1.95577 A51 1.92495 0.00000 -0.00002 -0.00039 -0.00041 1.92454 A52 1.85529 0.00000 0.00009 0.00019 0.00027 1.85557 A53 1.95975 -0.00001 -0.00001 -0.00012 -0.00012 1.95963 A54 1.88841 0.00000 -0.00003 0.00020 0.00017 1.88858 A55 1.89947 0.00001 0.00004 0.00010 0.00013 1.89960 A56 1.93463 0.00001 -0.00007 0.00003 -0.00004 1.93459 A57 1.91632 0.00000 -0.00006 -0.00011 -0.00018 1.91615 A58 1.88145 0.00001 0.00001 0.00015 0.00015 1.88161 A59 1.96722 0.00001 0.00004 0.00021 0.00024 1.96747 A60 1.89963 0.00000 0.00008 0.00030 0.00038 1.90001 A61 1.94665 -0.00002 -0.00004 -0.00036 -0.00040 1.94625 A62 1.84920 0.00000 -0.00001 -0.00015 -0.00017 1.84904 A63 1.90251 0.00004 -0.00004 0.00022 0.00018 1.90269 A64 1.88642 -0.00004 0.00002 -0.00043 -0.00040 1.88602 A65 1.92018 0.00002 -0.00007 0.00031 0.00024 1.92042 A66 1.91945 0.00000 0.00015 0.00012 0.00027 1.91972 A67 1.91529 -0.00001 -0.00007 0.00009 0.00001 1.91530 A68 1.91971 -0.00001 0.00001 -0.00031 -0.00030 1.91942 A69 1.97361 0.00002 0.00021 0.00023 0.00043 1.97404 A70 2.03437 0.00009 0.00002 0.00004 0.00006 2.03443 A71 1.90644 -0.00006 -0.00013 -0.00042 -0.00056 1.90589 A72 1.87452 -0.00002 0.00006 -0.00017 -0.00011 1.87441 A73 1.96380 0.00006 0.00009 0.00019 0.00027 1.96407 A74 2.14670 -0.00001 -0.00009 -0.00037 -0.00047 2.14623 A75 2.17107 -0.00005 -0.00002 -0.00026 -0.00029 2.17078 A76 2.01270 0.00000 0.00000 -0.00008 -0.00008 2.01262 A77 1.92672 0.00001 0.00000 0.00006 0.00006 1.92678 A78 1.92608 -0.00001 0.00000 -0.00005 -0.00005 1.92602 A79 1.83864 -0.00001 -0.00002 -0.00004 -0.00006 1.83858 A80 1.90497 0.00000 0.00001 0.00002 0.00003 1.90499 A81 1.93387 0.00000 0.00001 -0.00001 0.00000 1.93388 A82 1.93310 0.00001 0.00001 0.00001 0.00002 1.93313 A83 1.90007 0.00007 0.00003 0.00035 0.00037 1.90044 A84 1.91534 -0.00004 -0.00008 -0.00089 -0.00097 1.91437 A85 1.91096 -0.00009 0.00018 -0.00003 0.00015 1.91111 A86 1.91055 -0.00003 0.00015 -0.00018 -0.00003 1.91052 A87 1.88453 0.00002 -0.00003 0.00062 0.00058 1.88511 A88 1.94172 0.00008 -0.00024 0.00017 -0.00007 1.94165 A89 1.93617 0.00001 0.00006 0.00018 0.00024 1.93642 A90 1.95896 -0.00004 0.00000 -0.00048 -0.00049 1.95848 A91 1.89288 0.00001 -0.00006 -0.00052 -0.00058 1.89230 A92 1.81950 0.00000 -0.00003 0.00037 0.00034 1.81984 A93 1.93294 0.00000 0.00003 0.00007 0.00010 1.93304 A94 1.92329 0.00002 0.00001 0.00042 0.00043 1.92372 A95 1.90043 0.00000 0.00015 0.00029 0.00045 1.90087 A96 1.87770 -0.00001 0.00003 0.00012 0.00016 1.87786 A97 1.96152 0.00002 0.00010 -0.00010 0.00000 1.96152 A98 1.89857 -0.00001 -0.00008 -0.00032 -0.00040 1.89816 A99 1.88458 -0.00002 -0.00008 -0.00014 -0.00021 1.88436 A100 1.94001 0.00002 -0.00013 0.00014 0.00001 1.94001 A101 1.91850 -0.00001 0.00018 0.00053 0.00070 1.91920 A102 1.91360 0.00000 0.00005 -0.00066 -0.00061 1.91299 A103 1.91124 -0.00002 -0.00034 0.00001 -0.00033 1.91091 A104 1.90544 -0.00002 -0.00002 -0.00012 -0.00014 1.90530 A105 1.95910 0.00003 0.00002 -0.00007 -0.00005 1.95905 A106 1.85471 0.00001 0.00012 0.00027 0.00039 1.85510 A107 1.88376 -0.00006 0.00004 -0.00029 -0.00025 1.88351 A108 1.92814 0.00001 -0.00009 -0.00045 -0.00054 1.92760 A109 1.92592 0.00005 -0.00006 0.00017 0.00011 1.92603 A110 1.91648 0.00004 0.00004 -0.00006 -0.00003 1.91645 A111 1.89714 0.00001 0.00003 0.00053 0.00056 1.89770 A112 1.91196 -0.00004 0.00004 0.00011 0.00015 1.91212 A113 1.95230 -0.00003 0.00012 -0.00027 -0.00015 1.95216 A114 2.04798 0.00015 0.00003 0.00023 0.00026 2.04823 A115 1.86455 0.00004 -0.00006 0.00020 0.00014 1.86468 A116 1.87389 -0.00001 -0.00007 -0.00035 -0.00042 1.87347 A117 1.98333 0.00011 -0.00024 0.00008 -0.00015 1.98317 A118 2.11431 -0.00008 0.00025 -0.00003 0.00023 2.11454 A119 2.18553 -0.00003 -0.00002 -0.00006 -0.00008 2.18544 A120 2.02063 -0.00008 0.00002 -0.00011 -0.00009 2.02054 A121 1.92562 0.00003 0.00000 0.00029 0.00028 1.92590 A122 1.90358 -0.00001 0.00001 -0.00023 -0.00022 1.90337 A123 1.83468 0.00002 -0.00002 0.00033 0.00031 1.83499 A124 1.92396 -0.00003 0.00000 -0.00052 -0.00052 1.92344 A125 1.93681 0.00000 0.00004 0.00008 0.00012 1.93693 A126 1.93720 0.00001 -0.00003 0.00009 0.00006 1.93726 A127 1.88494 0.00002 -0.00003 0.00002 -0.00001 1.88493 A128 1.97757 -0.00006 -0.00015 0.00018 0.00003 1.97761 A129 1.97444 0.00019 0.00033 0.00020 0.00052 1.97496 A130 1.83142 0.00000 -0.00016 -0.00020 -0.00035 1.83106 A131 1.86294 -0.00011 -0.00022 -0.00011 -0.00033 1.86261 A132 1.92272 -0.00007 0.00017 -0.00014 0.00004 1.92276 A133 1.92213 0.00005 0.00020 -0.00014 0.00006 1.92219 A134 1.90513 -0.00001 -0.00004 -0.00009 -0.00013 1.90499 A135 1.97501 0.00000 -0.00021 0.00009 -0.00012 1.97489 A136 1.88177 -0.00002 0.00024 -0.00018 0.00006 1.88182 A137 1.88810 -0.00003 0.00010 0.00048 0.00057 1.88867 A138 1.88923 0.00001 -0.00026 -0.00017 -0.00044 1.88879 A139 1.94656 -0.00001 -0.00017 0.00012 -0.00004 1.94652 A140 1.88905 0.00003 -0.00009 0.00038 0.00030 1.88934 A141 1.87251 -0.00003 0.00047 -0.00076 -0.00029 1.87222 A142 1.90512 -0.00003 0.00004 0.00004 0.00008 1.90520 A143 1.92921 0.00002 -0.00006 0.00045 0.00039 1.92960 A144 1.92086 0.00002 -0.00020 -0.00026 -0.00046 1.92040 A145 1.93378 0.00001 -0.00013 0.00043 0.00029 1.93407 A146 1.86496 0.00000 0.00000 -0.00023 -0.00022 1.86474 A147 1.94296 0.00000 0.00009 0.00034 0.00042 1.94338 A148 1.87243 -0.00003 -0.00007 -0.00071 -0.00078 1.87165 A149 1.99454 0.00000 0.00031 0.00020 0.00050 1.99504 A150 1.84698 0.00001 -0.00022 -0.00014 -0.00036 1.84662 A151 1.89623 0.00004 0.00006 -0.00034 -0.00028 1.89595 A152 1.94519 -0.00001 0.00030 0.00101 0.00131 1.94650 A153 1.90405 0.00002 0.00004 -0.00006 -0.00002 1.90403 A154 1.89236 -0.00004 -0.00044 -0.00040 -0.00083 1.89153 A155 1.90868 0.00001 0.00003 -0.00001 0.00002 1.90870 A156 1.91694 -0.00002 0.00000 -0.00021 -0.00021 1.91672 A157 1.98140 0.00007 0.00022 0.00053 0.00075 1.98215 A158 1.86273 -0.00004 -0.00015 0.00013 -0.00002 1.86271 A159 1.87340 0.00019 0.00001 0.00061 0.00062 1.87402 A160 1.88916 0.00004 -0.00006 0.00002 -0.00004 1.88912 A161 1.97752 -0.00002 0.00002 -0.00029 -0.00027 1.97725 A162 2.16035 0.00010 0.00011 0.00009 0.00021 2.16056 A163 2.14487 -0.00008 -0.00012 0.00022 0.00010 2.14497 A164 1.86291 -0.00003 -0.00005 -0.00031 -0.00036 1.86255 D1 0.00298 -0.00001 0.00020 0.00017 0.00037 0.00335 D2 -3.10499 -0.00001 0.00020 0.00012 0.00032 -3.10467 D3 3.08119 -0.00001 0.00003 -0.00006 -0.00003 3.08116 D4 -0.02679 -0.00001 0.00004 -0.00012 -0.00008 -0.02687 D5 -0.30735 -0.00002 0.00001 -0.00070 -0.00068 -0.30803 D6 2.89489 -0.00001 0.00017 -0.00046 -0.00029 2.89460 D7 2.62814 0.00001 -0.00122 0.00070 -0.00052 2.62762 D8 -0.52555 0.00001 -0.00216 0.00185 -0.00031 -0.52587 D9 -0.57210 0.00000 -0.00137 0.00047 -0.00090 -0.57300 D10 2.55739 0.00001 -0.00231 0.00162 -0.00069 2.55670 D11 0.94656 0.00000 0.00016 -0.00019 -0.00003 0.94654 D12 -1.11241 0.00001 0.00015 -0.00021 -0.00007 -1.11248 D13 3.11196 0.00001 0.00009 -0.00028 -0.00019 3.11177 D14 -1.10953 -0.00001 0.00005 -0.00059 -0.00055 -1.11007 D15 3.11468 -0.00001 0.00003 -0.00062 -0.00059 3.11410 D16 1.05587 -0.00001 -0.00003 -0.00069 -0.00071 1.05516 D17 3.12994 -0.00001 0.00017 -0.00054 -0.00038 3.12957 D18 1.07097 0.00000 0.00015 -0.00057 -0.00042 1.07055 D19 -0.98785 0.00000 0.00009 -0.00064 -0.00055 -0.98839 D20 0.86028 0.00002 -0.00013 0.00088 0.00075 0.86103 D21 -1.22670 0.00001 -0.00019 0.00083 0.00064 -1.22606 D22 2.94139 0.00000 -0.00024 0.00065 0.00041 2.94179 D23 -2.81114 0.00001 -0.00025 0.00114 0.00089 -2.81025 D24 -0.65011 0.00000 -0.00028 0.00077 0.00049 -0.64963 D25 1.40814 0.00002 -0.00021 0.00132 0.00111 1.40925 D26 0.80507 -0.00001 0.00013 0.00001 0.00014 0.80521 D27 2.88702 -0.00001 0.00013 0.00007 0.00021 2.88723 D28 -1.33269 0.00000 0.00018 0.00021 0.00039 -1.33230 D29 2.86026 0.00000 0.00009 0.00009 0.00018 2.86044 D30 -1.34098 0.00000 0.00010 0.00016 0.00025 -1.34072 D31 0.72250 0.00000 0.00015 0.00029 0.00044 0.72294 D32 -1.36648 0.00000 0.00020 0.00016 0.00036 -1.36612 D33 0.71547 0.00000 0.00021 0.00022 0.00043 0.71590 D34 2.77895 0.00001 0.00025 0.00036 0.00061 2.77956 D35 -0.89262 0.00000 0.00093 0.00072 0.00165 -0.89097 D36 1.23866 0.00000 0.00089 0.00048 0.00137 1.24003 D37 -2.96789 0.00000 0.00096 0.00057 0.00153 -2.96636 D38 -0.27668 0.00001 -0.00025 0.00009 -0.00016 -0.27684 D39 2.83048 0.00001 -0.00026 0.00015 -0.00011 2.83037 D40 -2.33549 0.00000 -0.00027 -0.00015 -0.00041 -2.33590 D41 0.77167 0.00000 -0.00027 -0.00009 -0.00037 0.77130 D42 1.79726 0.00000 -0.00030 -0.00014 -0.00044 1.79682 D43 -1.37876 0.00000 -0.00031 -0.00009 -0.00040 -1.37916 D44 2.86681 0.00002 0.00110 0.00216 0.00326 2.87007 D45 0.75530 0.00001 0.00115 0.00235 0.00350 0.75880 D46 -1.38730 0.00002 0.00113 0.00241 0.00355 -1.38375 D47 2.09630 0.00000 0.00039 -0.00090 -0.00051 2.09579 D48 -2.10104 0.00000 0.00056 -0.00088 -0.00032 -2.10135 D49 -0.00463 -0.00003 0.00055 -0.00134 -0.00079 -0.00542 D50 -0.33539 -0.00003 0.00063 0.00010 0.00073 -0.33465 D51 2.81825 -0.00004 0.00157 -0.00105 0.00052 2.81877 D52 -0.59009 0.00000 -0.00165 -0.00116 -0.00282 -0.59291 D53 1.55930 0.00000 -0.00164 -0.00109 -0.00273 1.55657 D54 -2.64711 0.00000 -0.00167 -0.00111 -0.00278 -2.64988 D55 -3.10921 -0.00003 0.00054 -0.00051 0.00003 -3.10918 D56 1.10875 0.00000 0.00045 -0.00019 0.00026 1.10901 D57 -1.00527 0.00001 0.00039 0.00006 0.00045 -1.00482 D58 1.07384 -0.00002 0.00038 -0.00034 0.00004 1.07389 D59 -0.99138 0.00001 0.00029 -0.00002 0.00027 -0.99112 D60 -3.10540 0.00002 0.00023 0.00023 0.00046 -3.10495 D61 -1.06696 -0.00003 0.00041 -0.00043 -0.00002 -1.06698 D62 -3.13218 0.00000 0.00031 -0.00011 0.00020 -3.13198 D63 1.03698 0.00001 0.00025 0.00014 0.00039 1.03737 D64 1.05259 -0.00001 -0.00059 -0.00061 -0.00120 1.05138 D65 -1.04094 0.00001 -0.00074 -0.00051 -0.00126 -1.04220 D66 -3.06634 -0.00001 -0.00073 -0.00064 -0.00137 -3.06771 D67 2.72304 0.00005 -0.00060 -0.00058 -0.00118 2.72186 D68 -0.47708 -0.00009 -0.00102 -0.00850 -0.00952 -0.48660 D69 -1.49320 0.00004 -0.00067 -0.00053 -0.00120 -1.49440 D70 1.58987 -0.00009 -0.00109 -0.00844 -0.00953 1.58034 D71 0.56520 0.00005 -0.00062 -0.00051 -0.00112 0.56408 D72 -2.63491 -0.00008 -0.00104 -0.00842 -0.00946 -2.64437 D73 2.97517 0.00001 -0.00024 0.00035 0.00012 2.97528 D74 0.93196 0.00001 -0.00024 0.00021 -0.00002 0.93194 D75 -1.18632 0.00001 -0.00020 0.00012 -0.00009 -1.18641 D76 0.94618 0.00000 -0.00012 -0.00004 -0.00015 0.94603 D77 -1.09703 0.00000 -0.00012 -0.00017 -0.00029 -1.09732 D78 3.06787 -0.00001 -0.00008 -0.00027 -0.00035 3.06752 D79 -1.21568 -0.00004 -0.00052 0.00025 -0.00027 -1.21595 D80 3.02430 -0.00004 -0.00052 0.00011 -0.00041 3.02388 D81 0.90602 -0.00004 -0.00049 0.00002 -0.00047 0.90554 D82 -1.02883 0.00002 0.00044 0.00043 0.00087 -1.02795 D83 -3.11847 0.00002 0.00051 0.00022 0.00073 -3.11774 D84 1.09143 0.00001 0.00082 0.00028 0.00110 1.09253 D85 -2.77660 0.00004 0.00068 0.00136 0.00204 -2.77455 D86 -0.67606 -0.00001 0.00053 0.00122 0.00175 -0.67431 D87 1.34388 0.00004 0.00030 0.00124 0.00154 1.34543 D88 -0.89734 -0.00001 -0.00007 -0.00036 -0.00043 -0.89777 D89 1.16962 0.00000 -0.00001 0.00002 0.00002 1.16963 D90 -3.07903 0.00001 0.00000 0.00004 0.00005 -3.07899 D91 1.12522 -0.00002 0.00001 -0.00024 -0.00023 1.12499 D92 -3.09101 0.00000 0.00007 0.00015 0.00022 -3.09079 D93 -1.05647 0.00000 0.00008 0.00017 0.00025 -1.05623 D94 -3.05443 0.00000 -0.00008 -0.00003 -0.00010 -3.05453 D95 -0.98747 0.00002 -0.00001 0.00036 0.00035 -0.98713 D96 1.04706 0.00002 0.00000 0.00038 0.00038 1.04744 D97 0.56001 0.00004 0.00152 0.00447 0.00599 0.56601 D98 2.69621 0.00003 0.00152 0.00397 0.00549 2.70170 D99 -1.51217 0.00004 0.00146 0.00429 0.00575 -1.50641 D100 -1.14946 0.00000 0.00000 0.00064 0.00064 -1.14882 D101 0.92566 0.00002 0.00005 0.00072 0.00078 0.92643 D102 3.03702 0.00001 0.00006 0.00071 0.00077 3.03780 D103 3.07804 -0.00001 -0.00002 0.00035 0.00033 3.07837 D104 -1.13003 0.00001 0.00004 0.00043 0.00047 -1.12956 D105 0.98134 0.00000 0.00005 0.00042 0.00047 0.98180 D106 1.04402 0.00000 -0.00003 0.00057 0.00054 1.04456 D107 3.11914 0.00002 0.00003 0.00065 0.00067 3.11981 D108 -1.05268 0.00001 0.00004 0.00063 0.00067 -1.05201 D109 1.36304 0.00000 -0.00030 -0.00062 -0.00092 1.36212 D110 -0.80202 0.00000 -0.00021 -0.00035 -0.00057 -0.80259 D111 -2.86650 0.00001 -0.00028 -0.00043 -0.00071 -2.86721 D112 2.32114 -0.00010 -0.00005 -0.00200 -0.00205 2.31909 D113 -1.86652 -0.00009 -0.00004 -0.00252 -0.00256 -1.86908 D114 0.25040 -0.00010 -0.00008 -0.00257 -0.00265 0.24775 D115 3.10269 -0.00006 -0.00020 -0.00389 -0.00409 3.09860 D116 0.02058 0.00007 0.00024 0.00416 0.00439 0.02498 D117 -1.06984 0.00000 -0.00015 0.00005 -0.00010 -1.06994 D118 1.03748 0.00000 -0.00014 0.00008 -0.00006 1.03742 D119 3.12478 0.00000 -0.00014 0.00004 -0.00010 3.12469 D120 -2.60476 -0.00005 -0.00134 -0.00441 -0.00575 -2.61051 D121 1.57558 -0.00004 -0.00128 -0.00365 -0.00493 1.57065 D122 -0.51574 -0.00002 -0.00137 -0.00408 -0.00544 -0.52118 D123 1.58774 -0.00003 -0.00149 -0.00387 -0.00536 1.58237 D124 -0.51511 -0.00002 -0.00143 -0.00311 -0.00454 -0.51965 D125 -2.60642 0.00000 -0.00152 -0.00353 -0.00506 -2.61148 D126 -0.54819 -0.00004 -0.00126 -0.00349 -0.00475 -0.55293 D127 -2.65103 -0.00003 -0.00120 -0.00273 -0.00393 -2.65496 D128 1.54084 -0.00001 -0.00129 -0.00315 -0.00444 1.53640 D129 1.24905 0.00004 0.00034 0.00244 0.00278 1.25183 D130 -0.83522 0.00000 0.00026 0.00267 0.00293 -0.83229 D131 -2.91660 -0.00005 0.00035 0.00192 0.00227 -2.91432 D132 2.11130 -0.00010 0.00172 0.00119 0.00291 2.11421 D133 -1.02396 -0.00001 0.00198 0.00193 0.00391 -1.02004 D134 -2.10562 -0.00006 0.00183 0.00194 0.00377 -2.10185 D135 1.04230 0.00003 0.00209 0.00269 0.00478 1.04708 D136 -0.00879 -0.00003 0.00185 0.00222 0.00407 -0.00472 D137 3.13913 0.00005 0.00211 0.00296 0.00508 -3.13898 D138 1.59907 -0.00002 -0.00073 0.00053 -0.00020 1.59887 D139 -0.45576 0.00000 -0.00073 0.00069 -0.00004 -0.45580 D140 -2.59695 -0.00003 -0.00066 0.00049 -0.00017 -2.59711 D141 -0.42862 0.00000 -0.00073 0.00025 -0.00047 -0.42909 D142 -2.48345 0.00002 -0.00073 0.00041 -0.00032 -2.48377 D143 1.65855 -0.00001 -0.00065 0.00021 -0.00044 1.65811 D144 -2.55761 0.00000 -0.00069 0.00039 -0.00030 -2.55791 D145 1.67074 0.00002 -0.00069 0.00055 -0.00015 1.67059 D146 -0.47045 -0.00002 -0.00062 0.00035 -0.00027 -0.47071 D147 -0.71922 -0.00003 0.00083 -0.00072 0.00011 -0.71911 D148 -2.81606 -0.00003 0.00078 -0.00091 -0.00013 -2.81620 D149 1.39237 -0.00004 0.00075 -0.00141 -0.00066 1.39171 D150 -2.43214 -0.00001 -0.00174 -0.00115 -0.00289 -2.43503 D151 -0.30366 0.00001 -0.00169 -0.00122 -0.00291 -0.30657 D152 1.70039 0.00002 -0.00170 -0.00048 -0.00218 1.69821 D153 1.08262 0.00003 -0.00052 -0.00130 -0.00183 1.08079 D154 -3.10587 0.00000 -0.00041 -0.00153 -0.00194 -3.10781 D155 -1.07729 0.00001 -0.00043 -0.00157 -0.00201 -1.07930 D156 3.12420 0.00002 -0.00044 -0.00117 -0.00161 3.12258 D157 -1.06429 -0.00001 -0.00033 -0.00140 -0.00173 -1.06602 D158 0.96429 0.00000 -0.00035 -0.00144 -0.00180 0.96250 D159 -1.05175 0.00002 -0.00069 -0.00128 -0.00197 -1.05371 D160 1.04295 -0.00001 -0.00058 -0.00150 -0.00208 1.04087 D161 3.07153 0.00000 -0.00060 -0.00154 -0.00215 3.06938 D162 1.10190 -0.00001 -0.00126 -0.00344 -0.00470 1.09720 D163 -3.08491 -0.00002 -0.00106 -0.00322 -0.00429 -3.08920 D164 -1.00376 -0.00004 -0.00128 -0.00363 -0.00491 -1.00867 D165 -2.66424 0.00004 0.00154 0.00352 0.00507 -2.65918 D166 -0.58849 -0.00001 0.00156 0.00285 0.00441 -0.58408 D167 1.49377 0.00000 0.00164 0.00353 0.00518 1.49894 D168 1.51929 0.00005 0.00139 0.00408 0.00547 1.52476 D169 -2.68814 0.00000 0.00141 0.00341 0.00481 -2.68333 D170 -0.60589 0.00001 0.00149 0.00409 0.00558 -0.60031 D171 -0.53250 0.00003 0.00125 0.00386 0.00510 -0.52740 D172 1.54325 -0.00002 0.00126 0.00319 0.00445 1.54770 D173 -2.65768 -0.00001 0.00135 0.00387 0.00521 -2.65247 D174 1.50436 -0.00002 0.00367 0.00158 0.00524 1.50960 D175 -0.63150 -0.00001 0.00367 0.00095 0.00462 -0.62688 D176 -2.71325 -0.00001 0.00361 0.00096 0.00457 -2.70868 D177 2.72251 0.00003 0.00297 0.00495 0.00793 2.73043 D178 -1.47668 0.00000 0.00266 0.00486 0.00751 -1.46917 D179 0.64303 -0.00001 0.00287 0.00521 0.00808 0.65111 D180 -3.02837 0.00009 0.00013 0.00031 0.00044 -3.02793 D181 0.10659 0.00000 -0.00014 -0.00047 -0.00062 0.10598 D182 -0.98454 0.00003 0.00114 0.00501 0.00615 -0.97839 D183 1.13114 0.00000 0.00115 0.00439 0.00554 1.13668 D184 -3.07370 0.00001 0.00111 0.00457 0.00567 -3.06803 D185 -2.56915 -0.00005 -0.00051 -0.00073 -0.00124 -2.57039 D186 1.59729 -0.00004 -0.00065 -0.00151 -0.00216 1.59513 D187 -0.49258 0.00000 -0.00040 -0.00101 -0.00141 -0.49399 D188 1.69322 -0.00003 -0.00021 -0.00061 -0.00082 1.69241 D189 -0.42352 -0.00002 -0.00035 -0.00138 -0.00174 -0.42526 D190 -2.51339 0.00002 -0.00011 -0.00088 -0.00099 -2.51438 D191 -0.51127 -0.00005 -0.00060 -0.00074 -0.00134 -0.51261 D192 -2.62802 -0.00004 -0.00074 -0.00152 -0.00226 -2.63028 D193 1.56530 0.00000 -0.00050 -0.00102 -0.00152 1.56378 D194 -0.68931 -0.00001 0.00004 0.00171 0.00176 -0.68756 D195 -2.74160 0.00000 0.00025 0.00172 0.00197 -2.73963 D196 1.54234 0.00015 0.00051 0.00201 0.00252 1.54486 D197 2.47208 -0.00009 0.00039 -0.00750 -0.00711 2.46497 D198 -0.70064 -0.00005 0.00083 -0.00669 -0.00585 -0.70649 D199 -1.74043 -0.00002 0.00040 -0.00743 -0.00703 -1.74747 D200 1.37003 0.00002 0.00085 -0.00662 -0.00577 1.36426 D201 0.23871 -0.00011 0.00018 -0.00778 -0.00760 0.23110 D202 -2.93401 -0.00007 0.00063 -0.00697 -0.00635 -2.94036 D203 1.60357 -0.00001 0.00137 -0.00177 -0.00041 1.60316 D204 -0.49240 0.00000 0.00147 -0.00215 -0.00068 -0.49307 D205 -2.56464 -0.00002 0.00150 -0.00164 -0.00014 -2.56478 D206 -0.45915 -0.00002 0.00099 -0.00142 -0.00043 -0.45958 D207 -2.55511 0.00000 0.00109 -0.00179 -0.00070 -2.55581 D208 1.65583 -0.00002 0.00112 -0.00128 -0.00016 1.65567 D209 -2.56405 -0.00002 0.00149 -0.00120 0.00029 -2.56376 D210 1.62317 0.00000 0.00159 -0.00157 0.00002 1.62320 D211 -0.44907 -0.00003 0.00162 -0.00106 0.00056 -0.44851 D212 1.17537 0.00006 -0.00030 -0.00015 -0.00045 1.17493 D213 -0.91247 0.00002 -0.00065 0.00017 -0.00047 -0.91295 D214 -2.95117 0.00006 -0.00075 -0.00020 -0.00095 -2.95213 D215 0.56750 -0.00004 -0.00033 -0.00333 -0.00365 0.56385 D216 2.70216 -0.00001 -0.00014 -0.00310 -0.00324 2.69892 D217 -1.54641 -0.00004 0.00005 -0.00315 -0.00310 -1.54951 D218 -0.60608 0.00000 -0.00135 0.00156 0.00021 -0.60587 D219 1.42825 -0.00003 -0.00150 0.00081 -0.00069 1.42756 D220 -2.84615 -0.00002 -0.00171 0.00069 -0.00102 -2.84718 D221 1.48039 0.00001 -0.00153 0.00214 0.00061 1.48100 D222 -2.76847 -0.00001 -0.00169 0.00139 -0.00029 -2.76876 D223 -0.75968 0.00000 -0.00190 0.00127 -0.00063 -0.76031 D224 -2.68771 0.00003 -0.00179 0.00213 0.00035 -2.68737 D225 -0.65338 0.00001 -0.00194 0.00138 -0.00056 -0.65394 D226 1.35540 0.00002 -0.00215 0.00126 -0.00089 1.35451 D227 -3.00134 0.00003 -0.00083 0.00340 0.00257 -2.99877 D228 -0.87547 0.00001 -0.00078 0.00334 0.00257 -0.87291 D229 1.23025 0.00000 -0.00089 0.00352 0.00263 1.23287 D230 -1.01587 -0.00001 0.00109 -0.00025 0.00085 -1.01502 D231 1.07043 0.00001 0.00107 -0.00031 0.00076 1.07119 D232 -3.12806 -0.00001 0.00085 -0.00069 0.00015 -3.12791 D233 -3.04558 0.00000 0.00120 0.00021 0.00141 -3.04418 D234 -0.95929 0.00001 0.00118 0.00014 0.00132 -0.95797 D235 1.12541 -0.00001 0.00095 -0.00024 0.00071 1.12612 D236 1.19598 0.00001 0.00134 0.00073 0.00207 1.19806 D237 -3.00091 0.00002 0.00132 0.00066 0.00198 -2.99892 D238 -0.91621 0.00000 0.00110 0.00028 0.00138 -0.91483 D239 1.10114 0.00001 -0.00105 0.00008 -0.00098 1.10016 D240 -1.10595 -0.00001 -0.00119 -0.00095 -0.00215 -1.10810 D241 3.12102 0.00002 -0.00113 -0.00010 -0.00123 3.11979 D242 -0.01912 -0.00001 0.00054 -0.00128 -0.00074 -0.01986 D243 -3.12990 -0.00006 0.00009 -0.00207 -0.00198 -3.13189 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.050450 0.001800 NO RMS Displacement 0.010249 0.001200 NO Predicted change in Energy=-6.469504D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 16:14:09 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 -7.384806 0.837291 0.722187 2 6 0 -5.545032 -0.111797 -0.492431 3 6 0 -6.419922 -0.045112 -1.744583 4 6 0 -7.850843 -0.458761 -1.357606 5 6 0 -8.271003 0.240300 -0.092264 6 1 0 -6.032530 -0.758145 -2.476171 7 1 0 -8.514209 -0.158223 -2.181658 8 1 0 -9.321138 0.302568 0.173459 9 1 0 -5.617555 -1.101708 -0.029155 10 8 0 -6.035589 0.869841 0.480970 11 8 0 -4.244717 0.237535 -0.796378 12 8 0 -6.388600 1.228710 -2.356508 13 1 0 -6.576102 1.893030 -1.673381 14 8 0 -7.839876 -1.885782 -1.221378 15 1 0 -8.642966 -2.149816 -0.745534 16 6 0 -7.853103 1.594814 1.941509 17 8 0 -7.063245 1.676395 3.027185 18 8 0 -8.933824 2.141091 1.942550 19 6 0 -5.966238 0.778200 3.285586 20 1 0 -6.182973 -0.230197 2.920232 21 1 0 -5.044680 1.153345 2.837830 22 1 0 -5.876131 0.752941 4.373463 23 6 0 -2.206272 -1.056434 -0.611604 24 6 0 -0.868704 0.778668 -1.281340 25 6 0 -1.766998 1.797478 -0.549613 26 6 0 -2.499837 1.118453 0.619286 27 6 0 -3.205856 -0.156360 0.121828 28 1 0 -1.433883 -1.380996 0.103123 29 1 0 -2.519208 2.128000 -1.281476 30 1 0 -1.750444 0.839142 1.367466 31 1 0 -3.639220 -0.698155 0.968156 32 1 0 -0.477503 1.210845 -2.210928 33 8 0 -1.585798 -0.362902 -1.694140 34 8 0 0.202290 0.450006 -0.421888 35 8 0 -1.031840 2.899714 -0.049908 36 1 0 -0.284957 3.083264 -0.646517 37 8 0 -3.400555 1.986597 1.277280 38 1 0 -4.200713 2.048327 0.725872 39 6 0 -2.866470 -2.326738 -1.134141 40 8 0 -2.207615 -2.858070 -2.169660 41 8 0 -3.840341 -2.829194 -0.610150 42 6 0 -2.749471 -4.093096 -2.676351 43 1 0 -2.727418 -4.864587 -1.902511 44 1 0 -3.780245 -3.947923 -3.008425 45 1 0 -2.108672 -4.366873 -3.514175 46 6 0 2.599668 0.654117 -0.459760 47 6 0 3.727312 -1.272101 0.351184 48 6 0 2.959315 -2.040419 -0.760436 49 6 0 1.484816 -1.611937 -0.733861 50 6 0 1.368481 -0.091133 -1.035444 51 1 0 3.384185 0.685354 -1.223399 52 1 0 3.020048 -3.111672 -0.526129 53 1 0 0.926883 -2.171033 -1.488782 54 1 0 1.336956 0.066192 -2.117324 55 1 0 3.738634 -1.842132 1.283781 56 8 0 3.086961 -0.039912 0.698578 57 8 0 5.034085 -1.029486 -0.099278 58 8 0 3.468268 -1.771013 -2.050686 59 1 0 4.388282 -2.092765 -2.064164 60 8 0 0.911853 -1.957813 0.524270 61 1 0 1.091062 -1.224426 1.135455 62 6 0 2.214047 2.087182 -0.122460 63 8 0 2.397505 2.401762 1.157875 64 8 0 1.775263 2.838156 -0.973786 65 6 0 1.909973 3.704187 1.562329 66 1 0 2.355364 4.485462 0.942898 67 1 0 0.821928 3.722634 1.468304 68 1 0 2.213729 3.811043 2.603124 69 6 0 7.406568 -1.464960 0.076508 70 6 0 7.425660 0.894811 -0.444344 71 6 0 6.587426 1.297005 0.788688 72 6 0 6.288560 0.084463 1.688366 73 6 0 6.094240 -1.184744 0.846582 74 1 0 8.026165 -2.126811 0.692716 75 1 0 5.639000 1.726515 0.435118 76 1 0 7.174719 -0.073061 2.313643 77 1 0 5.868833 -2.034135 1.501501 78 1 0 6.766335 0.648744 -1.284879 79 8 0 8.205108 -0.295595 -0.125223 80 8 0 8.291383 1.877811 -0.851992 81 1 0 8.568279 2.358704 -0.049345 82 8 0 7.330276 2.277760 1.502699 83 1 0 6.869300 2.436005 2.342625 84 8 0 5.227924 0.357028 2.584694 85 1 0 4.418433 0.524050 2.059828 86 6 0 7.178727 -2.193678 -1.268716 87 8 0 7.981083 -1.759606 -2.248246 88 8 0 6.380172 -3.090248 -1.421805 89 1 0 8.531883 -1.040595 -1.865006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1303036 0.0232276 0.0211841 Leave Link 202 at Sat Mar 29 16:14:09 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 7770.5300512400 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 Sat Mar 29 16:14:09 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= 1.00D-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= 704 704 704 704 704 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 16:14:12 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 Sat Mar 29 16:14:12 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= 0.001116 -0.000154 0.000381 Rot= 1.000000 -0.000063 0.000008 -0.000018 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= -2856.87367539066 Leave Link 401 at Sat Mar 29 16:14:18 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= 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= -2856.97466162605 DIIS: error= 4.21D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97466162605 IErMin= 1 ErrMin= 4.21D-04 ErrMax= 4.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-04 BMatP= 2.46D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.21D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.385 Goal= None Shift= 0.000 RMSDP=3.88D-05 MaxDP=3.70D-03 OVMax= 3.68D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.88D-05 CP: 1.00D+00 E= -2856.97507748299 Delta-E= -0.000415856946 Rises=F Damp=F DIIS: error= 7.93D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97507748299 IErMin= 2 ErrMin= 7.93D-05 ErrMax= 7.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-06 BMatP= 2.46D-04 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= 0.205 Goal= None Shift= 0.000 RMSDP=6.22D-06 MaxDP=7.88D-04 DE=-4.16D-04 OVMax= 1.06D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.97508294057 Delta-E= -0.000005457578 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97508294057 IErMin= 1 ErrMin= 1.35D-04 ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-05 BMatP= 1.87D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.22D-06 MaxDP=7.88D-04 DE=-5.46D-06 OVMax= 2.50D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.56D-05 CP: 1.00D+00 E= -2856.97505772786 Delta-E= 0.000025212710 Rises=F Damp=F DIIS: error= 3.19D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97508294057 IErMin= 1 ErrMin= 1.35D-04 ErrMax= 3.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-05 BMatP= 1.87D-05 IDIUse=3 WtCom= 3.59D-01 WtEn= 6.41D-01 Coeff-Com: 0.645D+00 0.355D+00 Coeff-En: 0.714D+00 0.286D+00 Coeff: 0.689D+00 0.311D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.09D-06 MaxDP=1.10D-03 DE= 2.52D-05 OVMax= 1.74D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.54D-06 CP: 1.00D+00 8.93D-01 E= -2856.97509819936 Delta-E= -0.000040471499 Rises=F Damp=F DIIS: error= 8.11D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97509819936 IErMin= 3 ErrMin= 8.11D-06 ErrMax= 8.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 1.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.462D-01 0.280D-01 0.926D+00 Coeff: 0.462D-01 0.280D-01 0.926D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=1.01D-04 DE=-4.05D-05 OVMax= 7.45D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.00D+00 8.97D-01 1.02D+00 E= -2856.97509808479 Delta-E= 0.000000114571 Rises=F Damp=F DIIS: error= 7.65D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2856.97509819936 IErMin= 4 ErrMin= 7.65D-06 ErrMax= 7.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-07 BMatP= 1.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-02-0.644D-04 0.578D+00 0.425D+00 Coeff: -0.332D-02-0.644D-04 0.578D+00 0.425D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.58D-07 MaxDP=5.99D-05 DE= 1.15D-07 OVMax= 4.43D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.80D-07 CP: 1.00D+00 9.00D-01 1.02D+00 4.44D-01 E= -2856.97509834475 Delta-E= -0.000000259966 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97509834475 IErMin= 5 ErrMin= 1.62D-06 ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-09 BMatP= 1.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-02-0.620D-03 0.284D+00 0.225D+00 0.494D+00 Coeff: -0.278D-02-0.620D-03 0.284D+00 0.225D+00 0.494D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=9.33D-08 MaxDP=1.06D-05 DE=-2.60D-07 OVMax= 1.43D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.13D-08 CP: 1.00D+00 9.00D-01 1.02D+00 4.48D-01 6.68D-01 E= -2856.97509834802 Delta-E= -0.000000003271 Rises=F Damp=F DIIS: error= 7.81D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97509834802 IErMin= 6 ErrMin= 7.81D-07 ErrMax= 7.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-10 BMatP= 4.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-02-0.389D-03 0.107D+00 0.900D-01 0.319D+00 0.485D+00 Coeff: -0.135D-02-0.389D-03 0.107D+00 0.900D-01 0.319D+00 0.485D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.56D-08 MaxDP=4.34D-06 DE=-3.27D-09 OVMax= 6.99D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.44D-08 CP: 1.00D+00 9.00D-01 1.02D+00 4.49D-01 7.29D-01 CP: 6.70D-01 E= -2856.97509834853 Delta-E= -0.000000000504 Rises=F Damp=F DIIS: error= 2.20D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97509834853 IErMin= 7 ErrMin= 2.20D-07 ErrMax= 2.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-11 BMatP= 9.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-03-0.159D-03 0.293D-01 0.263D-01 0.130D+00 0.292D+00 Coeff-Com: 0.524D+00 Coeff: -0.459D-03-0.159D-03 0.293D-01 0.263D-01 0.130D+00 0.292D+00 Coeff: 0.524D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=1.03D-06 DE=-5.04D-10 OVMax= 1.79D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.82D-09 CP: 1.00D+00 9.00D-01 1.02D+00 4.50D-01 7.39D-01 CP: 7.23D-01 6.72D-01 E= -2856.97509834879 Delta-E= -0.000000000262 Rises=F Damp=F DIIS: error= 3.92D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.97509834879 IErMin= 8 ErrMin= 3.92D-08 ErrMax= 3.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-12 BMatP= 8.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-04-0.177D-04-0.193D-02-0.812D-03 0.138D-01 0.666D-01 Coeff-Com: 0.240D+00 0.682D+00 Coeff: -0.194D-04-0.177D-04-0.193D-02-0.812D-03 0.138D-01 0.666D-01 Coeff: 0.240D+00 0.682D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.36D-09 MaxDP=2.25D-07 DE=-2.62D-10 OVMax= 4.97D-07 SCF Done: E(RB3LYP) = -2856.97509835 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0086 KE= 2.832507868871D+03 PE=-2.223320597851D+04 EE= 8.773192960054D+03 Leave Link 502 at Sat Mar 29 16:17:14 2014, MaxMem= 1048576000 cpu: 1405.4 (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 Sat Mar 29 16:17:15 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 Sat Mar 29 16:17:15 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 Sat Mar 29 16:18:10 2014, MaxMem= 1048576000 cpu: 435.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.86355913D+00-1.11493166D+00 9.86630886D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061214 0.000031337 0.000024262 2 6 -0.000038797 0.000000685 -0.000027032 3 6 0.000005315 0.000033726 -0.000029268 4 6 -0.000012534 0.000024695 0.000028126 5 6 0.000043266 0.000017355 -0.000011941 6 1 -0.000011099 -0.000003645 -0.000018369 7 1 -0.000007099 0.000015496 -0.000013833 8 1 -0.000006885 -0.000028148 0.000000341 9 1 0.000008161 -0.000019704 0.000042386 10 8 0.000047463 -0.000048492 -0.000018971 11 8 0.000009534 0.000004877 0.000006509 12 8 0.000006872 -0.000034268 0.000025826 13 1 -0.000000130 0.000001795 -0.000008296 14 8 0.000014831 -0.000029728 0.000024899 15 1 -0.000012774 -0.000002327 -0.000020632 16 6 -0.000005069 -0.000017350 -0.000017900 17 8 -0.000015316 0.000066740 -0.000011935 18 8 -0.000033201 -0.000018538 -0.000004828 19 6 0.000080577 -0.000030348 0.000015695 20 1 -0.000023717 -0.000009154 -0.000025223 21 1 0.000011328 -0.000011532 0.000026253 22 1 -0.000006388 0.000006255 -0.000007990 23 6 -0.000159873 0.000154336 -0.000155545 24 6 -0.000009573 0.000081961 -0.000049671 25 6 -0.000055575 -0.000034100 0.000006509 26 6 0.000032596 0.000077700 -0.000070060 27 6 0.000037198 -0.000026745 -0.000000553 28 1 -0.000054885 -0.000054305 -0.000023433 29 1 0.000007308 -0.000032443 -0.000046763 30 1 0.000000768 -0.000012573 0.000017451 31 1 -0.000009344 -0.000006862 0.000005577 32 1 -0.000010959 0.000046906 0.000014745 33 8 -0.000049646 0.000001080 0.000012533 34 8 0.000031649 -0.000074876 0.000127532 35 8 0.000061068 -0.000060497 0.000080128 36 1 -0.000039766 0.000029244 -0.000056508 37 8 0.000000681 0.000031281 0.000014569 38 1 -0.000002431 -0.000000343 -0.000008253 39 6 0.000529182 -0.000435249 0.000434230 40 8 -0.000146002 0.000129160 -0.000169476 41 8 -0.000236677 0.000202450 -0.000101631 42 6 0.000006579 0.000006707 -0.000004344 43 1 0.000001873 0.000007712 0.000013893 44 1 -0.000003148 -0.000007798 -0.000003967 45 1 0.000004050 0.000001955 -0.000007784 46 6 -0.000026614 0.000131809 -0.000138906 47 6 0.000085911 -0.000067818 -0.000126991 48 6 0.000007564 0.000019159 -0.000144603 49 6 -0.000005339 -0.000050747 0.000113437 50 6 0.000034366 0.000037034 -0.000034887 51 1 0.000017216 -0.000031450 0.000016961 52 1 -0.000023209 -0.000031447 0.000022221 53 1 -0.000008604 -0.000013163 -0.000015371 54 1 0.000007253 -0.000037774 0.000003671 55 1 -0.000014680 0.000018363 0.000027670 56 8 0.000014246 -0.000057962 0.000167529 57 8 -0.000023526 0.000005511 0.000039904 58 8 -0.000058558 -0.000015276 0.000109114 59 1 0.000024199 0.000030953 -0.000036071 60 8 0.000075482 0.000063402 -0.000064504 61 1 0.000010348 -0.000033093 0.000018524 62 6 0.000055140 -0.000068749 0.000260016 63 8 -0.000028358 0.000015642 -0.000156883 64 8 -0.000001977 0.000048168 -0.000082495 65 6 -0.000042897 -0.000003599 -0.000011357 66 1 0.000025091 0.000012515 0.000002054 67 1 0.000003434 -0.000010877 0.000017922 68 1 0.000003220 0.000002122 0.000006130 69 6 0.000040550 -0.000022671 0.000058937 70 6 -0.000031367 -0.000024008 0.000270374 71 6 -0.000054769 0.000255341 -0.000078744 72 6 -0.000069500 -0.000043489 0.000108787 73 6 0.000030641 0.000051242 -0.000015237 74 1 -0.000028486 -0.000003959 -0.000008290 75 1 0.000020843 -0.000059284 0.000043133 76 1 0.000032212 -0.000031888 -0.000006831 77 1 -0.000009868 -0.000003578 0.000008379 78 1 0.000034748 -0.000003581 -0.000027672 79 8 -0.000045148 -0.000003043 -0.000075195 80 8 -0.000011532 0.000046179 -0.000201586 81 1 0.000015592 0.000006172 0.000039521 82 8 -0.000197433 -0.000127306 0.000221106 83 1 0.000144013 -0.000008885 -0.000181055 84 8 -0.000039892 -0.000009581 -0.000093028 85 1 0.000047868 0.000093960 -0.000018229 86 6 0.000130741 0.000084284 -0.000131447 87 8 -0.000146222 -0.000006023 -0.000051902 88 8 -0.000059330 -0.000036127 0.000083936 89 1 0.000138439 -0.000090902 0.000054700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529182 RMS 0.000083436 Leave Link 716 at Sat Mar 29 16:18:10 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 0.000226750 RMS 0.000043441 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 = .43441D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 DE= -6.76D-07 DEPred=-6.47D-06 R= 1.05D-01 Trust test= 1.05D-01 RLast= 4.46D-02 DXMaxT set to 6.87D-01 ITU= 0 1 1 0 1 1 1 -1 -1 1 1 1 1 1 1 0 0 0 0 -1 ITU= 1 0 -1 0 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00081 0.00182 0.00379 0.00460 0.00533 Eigenvalues --- 0.00562 0.00567 0.00644 0.00660 0.00739 Eigenvalues --- 0.00776 0.00803 0.00963 0.01019 0.01167 Eigenvalues --- 0.01260 0.01280 0.01350 0.01382 0.01388 Eigenvalues --- 0.01412 0.01438 0.01517 0.01524 0.01549 Eigenvalues --- 0.01568 0.01591 0.01621 0.01690 0.01802 Eigenvalues --- 0.01922 0.02029 0.02205 0.02211 0.02264 Eigenvalues --- 0.02335 0.02507 0.02912 0.02945 0.03028 Eigenvalues --- 0.03186 0.03300 0.03523 0.03722 0.03943 Eigenvalues --- 0.04042 0.04104 0.04312 0.04415 0.04442 Eigenvalues --- 0.04509 0.04626 0.04730 0.04751 0.04800 Eigenvalues --- 0.04846 0.04917 0.04950 0.04957 0.05069 Eigenvalues --- 0.05151 0.05274 0.05349 0.05402 0.05500 Eigenvalues --- 0.05558 0.05662 0.05723 0.05773 0.05889 Eigenvalues --- 0.05916 0.06071 0.06215 0.06383 0.06440 Eigenvalues --- 0.06579 0.06638 0.06741 0.06774 0.06786 Eigenvalues --- 0.06940 0.06991 0.07130 0.07263 0.07302 Eigenvalues --- 0.07359 0.07482 0.07547 0.07654 0.07916 Eigenvalues --- 0.08143 0.08547 0.08755 0.08836 0.09438 Eigenvalues --- 0.09553 0.09759 0.09937 0.10164 0.10235 Eigenvalues --- 0.10355 0.10640 0.10690 0.10816 0.10847 Eigenvalues --- 0.11599 0.11794 0.12087 0.12222 0.12876 Eigenvalues --- 0.13263 0.14711 0.15179 0.15685 0.15781 Eigenvalues --- 0.15895 0.15936 0.15968 0.15996 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16012 Eigenvalues --- 0.16031 0.16043 0.16096 0.16137 0.16184 Eigenvalues --- 0.16304 0.16608 0.16710 0.16775 0.17097 Eigenvalues --- 0.17269 0.17788 0.17930 0.18667 0.18752 Eigenvalues --- 0.19038 0.19470 0.19613 0.19896 0.19923 Eigenvalues --- 0.20365 0.20809 0.21145 0.21296 0.21872 Eigenvalues --- 0.22603 0.23230 0.23601 0.24144 0.24281 Eigenvalues --- 0.24559 0.24902 0.24935 0.25017 0.25076 Eigenvalues --- 0.25125 0.25387 0.25544 0.25703 0.26183 Eigenvalues --- 0.26475 0.26776 0.26834 0.27110 0.27420 Eigenvalues --- 0.27506 0.27551 0.27768 0.27948 0.28063 Eigenvalues --- 0.28748 0.29505 0.29755 0.30234 0.30493 Eigenvalues --- 0.30509 0.30613 0.30715 0.30730 0.30763 Eigenvalues --- 0.30791 0.30821 0.30934 0.30979 0.31029 Eigenvalues --- 0.31085 0.31116 0.31141 0.31157 0.31177 Eigenvalues --- 0.31318 0.31491 0.31543 0.31579 0.31718 Eigenvalues --- 0.31777 0.31842 0.31896 0.31914 0.31940 Eigenvalues --- 0.31947 0.32274 0.32344 0.32953 0.33505 Eigenvalues --- 0.33969 0.34428 0.35131 0.36748 0.37116 Eigenvalues --- 0.38286 0.39043 0.39715 0.40528 0.40772 Eigenvalues --- 0.40810 0.41000 0.41102 0.41767 0.42086 Eigenvalues --- 0.42215 0.42471 0.42721 0.42929 0.43027 Eigenvalues --- 0.43511 0.43784 0.43862 0.44138 0.44499 Eigenvalues --- 0.44772 0.45465 0.46753 0.47218 0.47983 Eigenvalues --- 0.52142 0.52563 0.52828 0.52959 0.53155 Eigenvalues --- 0.53308 0.53615 0.53661 0.53672 0.53773 Eigenvalues --- 0.53929 0.54034 0.54298 0.54387 0.55164 Eigenvalues --- 0.59679 0.76744 0.89362 0.89643 0.89926 Eigenvalues --- 0.90414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-2.59433881D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.42D-05 SmlDif= 1.00D-05 RMS Error= 0.1422576144D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.54429 0.57380 -0.17694 0.00459 0.05426 Iteration 1 RMS(Cart)= 0.00443143 RMS(Int)= 0.00000439 Iteration 2 RMS(Cart)= 0.00000806 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 ITry= 1 IFail=0 DXMaxC= 2.52D-02 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53890 -0.00001 0.00001 0.00000 0.00002 2.53892 R2 2.59081 0.00003 -0.00009 0.00010 0.00001 2.59082 R3 2.85335 -0.00003 -0.00002 -0.00003 -0.00005 2.85330 R4 2.88934 0.00001 -0.00002 0.00005 0.00003 2.88938 R5 2.06993 0.00004 0.00003 0.00000 0.00002 2.06995 R6 2.77202 -0.00003 0.00027 -0.00047 -0.00020 2.77182 R7 2.60839 0.00002 -0.00017 0.00030 0.00013 2.60852 R8 2.90821 0.00000 0.00003 -0.00002 0.00002 2.90822 R9 2.06466 0.00001 -0.00001 0.00004 0.00003 2.06469 R10 2.67118 -0.00004 0.00000 -0.00005 -0.00006 2.67112 R11 2.84485 -0.00002 -0.00005 0.00001 -0.00005 2.84480 R12 2.07822 0.00002 0.00001 0.00004 0.00005 2.07827 R13 2.70902 0.00003 0.00004 0.00000 0.00004 2.70906 R14 2.05039 0.00001 0.00000 0.00001 0.00001 2.05040 R15 2.72376 0.00000 -0.00006 0.00009 0.00003 2.72379 R16 1.83522 0.00000 0.00000 0.00000 0.00000 1.83521 R17 1.83322 0.00000 0.00000 0.00000 0.00000 1.83322 R18 2.54182 0.00003 0.00004 0.00000 0.00005 2.54187 R19 2.28835 0.00002 -0.00001 0.00004 0.00003 2.28838 R20 2.72340 0.00008 -0.00001 0.00021 0.00020 2.72360 R21 2.06778 0.00002 0.00002 -0.00003 -0.00002 2.06776 R22 2.06187 -0.00001 -0.00001 0.00003 0.00002 2.06189 R23 2.06338 -0.00001 -0.00001 0.00003 0.00002 2.06340 R24 2.89518 -0.00005 -0.00004 0.00003 0.00000 2.89518 R25 2.08107 -0.00004 -0.00002 0.00002 0.00000 2.08106 R26 2.69765 0.00000 -0.00002 0.00006 0.00004 2.69769 R27 2.87995 -0.00004 -0.00006 0.00003 -0.00004 2.87991 R28 2.91553 -0.00004 -0.00020 0.00012 -0.00008 2.91545 R29 2.07349 0.00000 0.00001 0.00003 0.00004 2.07353 R30 2.66432 0.00006 0.00017 -0.00011 0.00006 2.66438 R31 2.66827 0.00016 0.00000 0.00005 0.00005 2.66831 R32 2.90579 -0.00006 0.00006 -0.00022 -0.00016 2.90562 R33 2.07929 0.00002 0.00002 0.00000 0.00002 2.07931 R34 2.67587 0.00000 0.00001 0.00003 0.00005 2.67592 R35 2.90986 0.00004 0.00006 -0.00005 0.00001 2.90987 R36 2.06955 0.00002 0.00001 0.00001 0.00002 2.06957 R37 2.67109 0.00002 -0.00003 0.00011 0.00007 2.67116 R38 2.06803 0.00001 0.00001 0.00003 0.00003 2.06807 R39 2.69197 0.00006 -0.00005 0.00010 0.00005 2.69202 R40 1.83942 0.00001 -0.00001 0.00005 0.00004 1.83946 R41 1.84005 0.00001 0.00001 -0.00002 0.00000 1.84005 R42 2.52737 0.00001 0.00009 -0.00010 -0.00001 2.52735 R43 2.29542 0.00006 -0.00001 0.00006 0.00004 2.29546 R44 2.72254 -0.00001 -0.00003 0.00002 -0.00001 2.72253 R45 2.06535 0.00000 0.00000 0.00001 0.00001 2.06537 R46 2.06477 0.00000 0.00000 0.00002 0.00002 2.06479 R47 2.05930 0.00001 0.00000 0.00003 0.00002 2.05933 R48 2.92916 0.00003 0.00012 0.00016 0.00028 2.92944 R49 2.06974 0.00000 0.00000 -0.00004 -0.00004 2.06969 R50 2.71285 0.00009 0.00003 0.00033 0.00035 2.71320 R51 2.87596 0.00000 0.00005 -0.00016 -0.00011 2.87585 R52 2.93719 0.00001 -0.00013 0.00044 0.00031 2.93750 R53 2.06560 0.00001 0.00002 0.00000 0.00002 2.06562 R54 2.70503 0.00001 0.00016 -0.00001 0.00015 2.70518 R55 2.65198 -0.00007 -0.00004 -0.00010 -0.00014 2.65184 R56 2.90210 -0.00005 -0.00001 -0.00005 -0.00006 2.90204 R57 2.07541 0.00003 0.00000 0.00006 0.00006 2.07546 R58 2.67004 -0.00007 -0.00007 -0.00017 -0.00024 2.66981 R59 2.93810 0.00004 -0.00020 0.00017 -0.00003 2.93807 R60 2.06472 0.00002 -0.00002 0.00006 0.00004 2.06476 R61 2.69298 -0.00008 -0.00009 -0.00013 -0.00022 2.69276 R62 2.06682 -0.00001 0.00002 -0.00004 -0.00002 2.06680 R63 2.70084 -0.00006 -0.00010 0.00017 0.00007 2.70091 R64 1.84201 0.00001 0.00000 0.00002 0.00002 1.84202 R65 1.83558 -0.00001 0.00003 0.00001 0.00004 1.83562 R66 2.51545 -0.00014 -0.00021 0.00007 -0.00014 2.51531 R67 2.29992 0.00009 0.00005 0.00004 0.00009 2.30001 R68 2.73689 0.00001 0.00009 -0.00012 -0.00003 2.73687 R69 2.06358 0.00002 0.00001 0.00005 0.00005 2.06363 R70 2.06407 -0.00001 -0.00004 0.00005 0.00001 2.06407 R71 2.05880 0.00001 0.00000 0.00003 0.00002 2.05882 R72 2.92373 -0.00001 -0.00017 0.00019 0.00002 2.92376 R73 2.07152 -0.00002 0.00000 -0.00002 -0.00002 2.07150 R74 2.70289 0.00001 0.00002 -0.00009 -0.00007 2.70282 R75 2.92302 0.00006 -0.00016 0.00032 0.00016 2.92317 R76 2.91824 0.00003 0.00014 -0.00053 -0.00039 2.91785 R77 2.07161 0.00000 -0.00004 0.00003 0.00000 2.07161 R78 2.75566 0.00007 0.00003 -0.00004 -0.00001 2.75566 R79 2.59240 0.00009 0.00011 -0.00004 0.00006 2.59246 R80 2.90858 -0.00001 0.00012 0.00025 0.00037 2.90895 R81 2.07784 -0.00006 0.00000 -0.00008 -0.00008 2.07776 R82 2.68814 -0.00010 -0.00018 0.00014 -0.00004 2.68810 R83 2.90136 0.00000 -0.00009 0.00009 0.00000 2.90136 R84 2.07101 0.00003 -0.00001 0.00008 0.00007 2.07107 R85 2.67424 -0.00006 -0.00003 -0.00009 -0.00012 2.67412 R86 2.07112 0.00001 -0.00003 0.00004 0.00002 2.07114 R87 1.84398 0.00004 0.00006 -0.00006 0.00000 1.84398 R88 1.83509 -0.00023 -0.00009 -0.00021 -0.00030 1.83479 R89 1.85025 -0.00001 -0.00003 0.00000 -0.00003 1.85022 R90 2.52946 -0.00004 -0.00006 -0.00013 -0.00018 2.52928 R91 2.28724 0.00006 0.00008 0.00002 0.00010 2.28735 R92 1.85851 0.00003 0.00001 0.00005 0.00007 1.85857 A1 2.15678 -0.00001 0.00000 -0.00005 -0.00005 2.15673 A2 2.10352 0.00002 0.00000 0.00004 0.00004 2.10356 A3 2.02126 0.00000 0.00001 0.00000 0.00001 2.02127 A4 1.92613 0.00003 0.00004 0.00010 0.00014 1.92627 A5 1.89958 0.00001 0.00001 -0.00002 -0.00001 1.89958 A6 1.92589 0.00000 0.00013 -0.00013 -0.00001 1.92588 A7 1.87756 -0.00002 -0.00018 0.00019 0.00001 1.87757 A8 1.96517 -0.00001 0.00002 -0.00002 0.00000 1.96517 A9 1.86691 0.00000 -0.00002 -0.00012 -0.00015 1.86676 A10 1.89061 -0.00001 0.00003 -0.00007 -0.00004 1.89057 A11 1.89338 0.00002 0.00000 0.00013 0.00013 1.89352 A12 1.96184 -0.00001 0.00002 -0.00009 -0.00006 1.96177 A13 1.89931 -0.00001 -0.00003 -0.00001 -0.00004 1.89927 A14 1.95161 0.00001 0.00005 -0.00001 0.00003 1.95165 A15 1.86543 -0.00001 -0.00007 0.00005 -0.00002 1.86541 A16 1.92415 0.00001 0.00005 0.00002 0.00007 1.92422 A17 1.87442 -0.00001 -0.00006 0.00003 -0.00003 1.87439 A18 1.85912 -0.00001 0.00003 -0.00001 0.00002 1.85913 A19 1.91194 0.00000 0.00000 -0.00002 -0.00002 1.91192 A20 1.96547 0.00000 0.00003 -0.00005 -0.00002 1.96545 A21 1.92608 0.00000 -0.00006 0.00004 -0.00002 1.92606 A22 2.13148 0.00001 0.00004 -0.00002 0.00002 2.13151 A23 2.05379 0.00001 0.00002 0.00001 0.00003 2.05383 A24 2.09742 -0.00002 -0.00007 0.00001 -0.00005 2.09737 A25 2.01526 0.00000 0.00003 -0.00011 -0.00008 2.01518 A26 2.05957 -0.00005 -0.00010 0.00013 0.00003 2.05960 A27 1.88352 0.00001 0.00003 -0.00002 0.00002 1.88354 A28 1.88726 0.00000 -0.00001 -0.00001 -0.00002 1.88725 A29 2.09452 -0.00002 -0.00008 0.00002 -0.00007 2.09445 A30 2.09880 -0.00001 0.00003 -0.00003 0.00000 2.09880 A31 2.08981 0.00003 0.00005 0.00001 0.00006 2.08986 A32 2.15785 -0.00002 0.00005 -0.00021 -0.00016 2.15769 A33 1.94305 -0.00004 -0.00002 -0.00006 -0.00007 1.94298 A34 1.93377 0.00005 0.00004 -0.00004 0.00000 1.93377 A35 1.82955 -0.00001 0.00004 -0.00007 -0.00003 1.82952 A36 1.92531 0.00001 -0.00002 0.00002 0.00000 1.92531 A37 1.90466 0.00002 0.00000 0.00004 0.00004 1.90469 A38 1.92529 -0.00001 -0.00005 0.00011 0.00006 1.92535 A39 1.89658 0.00004 -0.00003 -0.00004 -0.00007 1.89651 A40 1.94034 -0.00001 -0.00002 0.00002 0.00000 1.94034 A41 1.95109 -0.00007 0.00012 -0.00009 0.00003 1.95112 A42 1.90762 0.00000 0.00002 0.00005 0.00007 1.90769 A43 1.85532 -0.00003 -0.00001 -0.00015 -0.00016 1.85516 A44 1.91053 0.00007 -0.00009 0.00022 0.00013 1.91066 A45 1.92762 -0.00003 0.00008 -0.00035 -0.00027 1.92735 A46 1.95779 -0.00005 -0.00017 -0.00003 -0.00020 1.95759 A47 1.88247 0.00003 0.00005 0.00006 0.00011 1.88258 A48 1.82575 0.00003 -0.00006 0.00030 0.00024 1.82598 A49 1.91445 -0.00001 0.00012 -0.00004 0.00008 1.91453 A50 1.95577 0.00003 -0.00001 0.00004 0.00003 1.95580 A51 1.92454 0.00004 0.00015 -0.00013 0.00001 1.92456 A52 1.85557 -0.00002 -0.00009 -0.00002 -0.00011 1.85546 A53 1.95963 -0.00003 0.00008 -0.00019 -0.00011 1.95952 A54 1.88858 0.00000 -0.00006 0.00014 0.00008 1.88865 A55 1.89960 -0.00001 -0.00003 0.00007 0.00004 1.89964 A56 1.93459 0.00003 -0.00005 0.00014 0.00009 1.93469 A57 1.91615 -0.00001 0.00017 -0.00018 -0.00001 1.91614 A58 1.88161 0.00000 -0.00004 0.00016 0.00012 1.88173 A59 1.96747 -0.00001 -0.00014 0.00012 -0.00002 1.96745 A60 1.90001 0.00000 -0.00016 0.00018 0.00002 1.90003 A61 1.94625 0.00002 0.00006 -0.00018 -0.00012 1.94613 A62 1.84904 0.00000 0.00009 -0.00008 0.00001 1.84905 A63 1.90269 -0.00005 0.00003 0.00009 0.00012 1.90281 A64 1.88602 0.00004 0.00013 -0.00036 -0.00023 1.88579 A65 1.92042 -0.00001 -0.00017 0.00030 0.00013 1.92055 A66 1.91972 0.00001 0.00000 -0.00003 -0.00003 1.91969 A67 1.91530 0.00000 0.00000 0.00010 0.00009 1.91540 A68 1.91942 0.00000 0.00002 -0.00010 -0.00008 1.91933 A69 1.97404 0.00001 -0.00022 0.00018 -0.00004 1.97400 A70 2.03443 -0.00005 0.00000 -0.00018 -0.00018 2.03426 A71 1.90589 -0.00004 0.00027 -0.00044 -0.00016 1.90572 A72 1.87441 -0.00001 0.00005 -0.00024 -0.00019 1.87422 A73 1.96407 0.00005 -0.00007 0.00031 0.00023 1.96430 A74 2.14623 -0.00011 0.00021 -0.00019 0.00002 2.14625 A75 2.17078 0.00008 0.00012 0.00005 0.00018 2.17096 A76 2.01262 0.00002 0.00002 0.00003 0.00005 2.01267 A77 1.92678 -0.00002 -0.00002 -0.00002 -0.00004 1.92674 A78 1.92602 0.00002 0.00002 -0.00001 0.00001 1.92603 A79 1.83858 0.00000 0.00002 -0.00004 -0.00002 1.83857 A80 1.90499 0.00000 -0.00001 0.00002 0.00001 1.90500 A81 1.93388 0.00001 0.00000 0.00003 0.00003 1.93391 A82 1.93313 0.00000 -0.00002 0.00002 0.00000 1.93313 A83 1.90044 0.00001 -0.00013 0.00027 0.00013 1.90057 A84 1.91437 -0.00003 0.00035 -0.00046 -0.00011 1.91426 A85 1.91111 0.00001 -0.00020 0.00022 0.00001 1.91113 A86 1.91052 -0.00001 0.00000 -0.00030 -0.00030 1.91022 A87 1.88511 0.00000 -0.00011 0.00037 0.00026 1.88537 A88 1.94165 0.00001 0.00009 -0.00008 0.00001 1.94166 A89 1.93642 0.00002 -0.00011 0.00020 0.00009 1.93651 A90 1.95848 0.00003 0.00014 -0.00032 -0.00017 1.95830 A91 1.89230 0.00000 0.00029 0.00024 0.00053 1.89283 A92 1.81984 -0.00005 -0.00010 -0.00022 -0.00032 1.81952 A93 1.93304 -0.00001 -0.00001 -0.00003 -0.00004 1.93300 A94 1.92372 0.00001 -0.00023 0.00011 -0.00012 1.92360 A95 1.90087 -0.00002 -0.00021 -0.00001 -0.00022 1.90066 A96 1.87786 0.00000 -0.00009 0.00018 0.00009 1.87794 A97 1.96152 0.00001 -0.00004 0.00023 0.00019 1.96171 A98 1.89816 -0.00001 0.00018 -0.00025 -0.00007 1.89809 A99 1.88436 -0.00001 0.00011 -0.00032 -0.00021 1.88415 A100 1.94001 0.00002 0.00005 0.00015 0.00021 1.94022 A101 1.91920 0.00001 -0.00028 0.00005 -0.00023 1.91897 A102 1.91299 -0.00001 0.00017 -0.00027 -0.00010 1.91289 A103 1.91091 -0.00003 0.00026 0.00003 0.00029 1.91119 A104 1.90530 -0.00001 0.00005 -0.00012 -0.00007 1.90523 A105 1.95905 0.00002 -0.00003 0.00017 0.00015 1.95920 A106 1.85510 0.00002 -0.00016 0.00012 -0.00004 1.85506 A107 1.88351 0.00001 0.00001 0.00031 0.00032 1.88383 A108 1.92760 0.00000 0.00026 -0.00023 0.00003 1.92763 A109 1.92603 0.00000 -0.00004 0.00010 0.00006 1.92609 A110 1.91645 0.00000 0.00000 -0.00013 -0.00012 1.91633 A111 1.89770 0.00001 -0.00020 0.00022 0.00002 1.89772 A112 1.91212 -0.00002 -0.00004 -0.00026 -0.00030 1.91182 A113 1.95216 -0.00004 0.00000 -0.00022 -0.00022 1.95193 A114 2.04823 -0.00013 -0.00011 0.00022 0.00011 2.04834 A115 1.86468 0.00009 0.00004 0.00014 0.00018 1.86486 A116 1.87347 0.00005 0.00010 -0.00011 -0.00001 1.87347 A117 1.98317 0.00006 0.00015 -0.00002 0.00013 1.98331 A118 2.11454 -0.00005 -0.00021 0.00003 -0.00019 2.11435 A119 2.18544 -0.00001 0.00007 -0.00001 0.00006 2.18550 A120 2.02054 0.00006 0.00001 0.00017 0.00017 2.02071 A121 1.92590 0.00000 -0.00007 0.00010 0.00003 1.92593 A122 1.90337 0.00000 0.00007 -0.00007 0.00000 1.90337 A123 1.83499 -0.00001 -0.00008 0.00003 -0.00005 1.83494 A124 1.92344 0.00002 0.00013 -0.00007 0.00005 1.92350 A125 1.93693 -0.00001 -0.00005 -0.00002 -0.00007 1.93687 A126 1.93726 -0.00001 -0.00001 0.00003 0.00003 1.93729 A127 1.88493 0.00001 0.00003 -0.00004 -0.00002 1.88491 A128 1.97761 -0.00003 0.00006 -0.00007 -0.00001 1.97760 A129 1.97496 -0.00009 -0.00042 0.00015 -0.00027 1.97469 A130 1.83106 0.00003 0.00029 -0.00001 0.00029 1.83135 A131 1.86261 0.00000 0.00022 -0.00030 -0.00008 1.86253 A132 1.92276 0.00009 -0.00011 0.00023 0.00012 1.92289 A133 1.92219 -0.00001 -0.00010 0.00008 -0.00001 1.92217 A134 1.90499 0.00004 0.00006 0.00003 0.00009 1.90509 A135 1.97489 0.00008 0.00014 -0.00012 0.00002 1.97491 A136 1.88182 -0.00002 -0.00009 0.00005 -0.00004 1.88178 A137 1.88867 -0.00007 -0.00021 -0.00005 -0.00025 1.88842 A138 1.88879 -0.00002 0.00019 0.00001 0.00019 1.88899 A139 1.94652 -0.00003 0.00011 -0.00009 0.00002 1.94654 A140 1.88934 0.00002 -0.00009 0.00011 0.00001 1.88935 A141 1.87222 0.00005 0.00001 -0.00033 -0.00032 1.87190 A142 1.90520 -0.00002 -0.00010 -0.00008 -0.00018 1.90502 A143 1.92960 -0.00004 -0.00008 0.00018 0.00010 1.92970 A144 1.92040 0.00003 0.00016 0.00022 0.00038 1.92078 A145 1.93407 0.00002 0.00004 0.00021 0.00025 1.93432 A146 1.86474 0.00004 0.00008 -0.00012 -0.00005 1.86469 A147 1.94338 -0.00012 -0.00013 0.00018 0.00005 1.94343 A148 1.87165 -0.00006 0.00034 -0.00051 -0.00017 1.87148 A149 1.99504 0.00009 -0.00044 0.00011 -0.00033 1.99470 A150 1.84662 0.00005 0.00017 0.00008 0.00026 1.84688 A151 1.89595 -0.00003 0.00008 0.00004 0.00012 1.89607 A152 1.94650 0.00000 -0.00060 0.00040 -0.00019 1.94631 A153 1.90403 0.00000 -0.00002 -0.00001 -0.00003 1.90400 A154 1.89153 0.00006 0.00057 -0.00004 0.00052 1.89205 A155 1.90870 -0.00002 -0.00004 -0.00013 -0.00017 1.90853 A156 1.91672 -0.00001 0.00002 -0.00026 -0.00024 1.91648 A157 1.98215 0.00001 -0.00033 0.00016 -0.00017 1.98198 A158 1.86271 -0.00002 0.00007 -0.00036 -0.00029 1.86242 A159 1.87402 0.00009 0.00000 0.00075 0.00075 1.87477 A160 1.88912 -0.00005 0.00003 0.00014 0.00017 1.88929 A161 1.97725 0.00019 0.00008 0.00035 0.00043 1.97768 A162 2.16056 -0.00020 -0.00014 -0.00017 -0.00031 2.16025 A163 2.14497 0.00001 0.00004 -0.00012 -0.00009 2.14488 A164 1.86255 0.00001 0.00015 -0.00021 -0.00006 1.86249 D1 0.00335 -0.00001 -0.00014 -0.00009 -0.00023 0.00312 D2 -3.10467 -0.00001 -0.00014 -0.00021 -0.00035 -3.10503 D3 3.08116 0.00000 0.00001 -0.00018 -0.00017 3.08099 D4 -0.02687 0.00000 0.00001 -0.00030 -0.00029 -0.02716 D5 -0.30803 0.00000 0.00015 -0.00041 -0.00026 -0.30829 D6 2.89460 -0.00001 0.00001 -0.00033 -0.00032 2.89428 D7 2.62762 0.00000 0.00110 0.00120 0.00230 2.62992 D8 -0.52587 0.00001 0.00092 0.00034 0.00126 -0.52461 D9 -0.57300 0.00001 0.00124 0.00112 0.00236 -0.57065 D10 2.55670 0.00002 0.00105 0.00026 0.00131 2.55801 D11 0.94654 -0.00001 -0.00003 0.00003 0.00000 0.94654 D12 -1.11248 0.00000 -0.00001 0.00001 0.00000 -1.11248 D13 3.11177 0.00000 0.00006 -0.00009 -0.00002 3.11174 D14 -1.11007 0.00000 0.00016 -0.00025 -0.00009 -1.11016 D15 3.11410 0.00000 0.00018 -0.00027 -0.00009 3.11400 D16 1.05516 0.00001 0.00026 -0.00037 -0.00012 1.05504 D17 3.12957 0.00000 0.00011 -0.00001 0.00010 3.12966 D18 1.07055 0.00000 0.00013 -0.00003 0.00009 1.07064 D19 -0.98839 0.00000 0.00020 -0.00013 0.00007 -0.98832 D20 0.86103 0.00001 -0.00014 0.00056 0.00043 0.86146 D21 -1.22606 -0.00001 -0.00009 0.00034 0.00025 -1.22581 D22 2.94179 0.00002 0.00001 0.00032 0.00033 2.94212 D23 -2.81025 -0.00002 -0.00029 0.00017 -0.00012 -2.81037 D24 -0.64963 0.00001 -0.00013 0.00019 0.00006 -0.64957 D25 1.40925 -0.00003 -0.00036 0.00034 -0.00002 1.40923 D26 0.80521 -0.00001 -0.00010 -0.00028 -0.00038 0.80483 D27 2.88723 -0.00001 -0.00011 -0.00027 -0.00038 2.88685 D28 -1.33230 -0.00001 -0.00019 -0.00022 -0.00041 -1.33270 D29 2.86044 0.00000 -0.00010 -0.00016 -0.00026 2.86018 D30 -1.34072 0.00000 -0.00010 -0.00016 -0.00026 -1.34099 D31 0.72294 0.00000 -0.00018 -0.00011 -0.00029 0.72264 D32 -1.36612 0.00000 -0.00018 -0.00011 -0.00029 -1.36641 D33 0.71590 0.00000 -0.00019 -0.00011 -0.00029 0.71560 D34 2.77956 0.00000 -0.00027 -0.00005 -0.00032 2.77924 D35 -0.89097 0.00001 -0.00099 0.00026 -0.00073 -0.89170 D36 1.24003 0.00000 -0.00090 0.00010 -0.00081 1.23922 D37 -2.96636 -0.00001 -0.00096 0.00011 -0.00085 -2.96721 D38 -0.27684 0.00001 0.00013 0.00038 0.00051 -0.27633 D39 2.83037 0.00001 0.00013 0.00050 0.00064 2.83100 D40 -2.33590 0.00001 0.00017 0.00034 0.00051 -2.33539 D41 0.77130 0.00001 0.00017 0.00047 0.00064 0.77194 D42 1.79682 0.00000 0.00022 0.00034 0.00056 1.79738 D43 -1.37916 0.00001 0.00022 0.00047 0.00069 -1.37847 D44 2.87007 0.00002 -0.00168 0.00144 -0.00025 2.86982 D45 0.75880 0.00001 -0.00178 0.00145 -0.00033 0.75847 D46 -1.38375 0.00001 -0.00177 0.00149 -0.00028 -1.38403 D47 2.09579 -0.00006 0.00023 -0.00131 -0.00108 2.09471 D48 -2.10135 -0.00005 0.00033 -0.00151 -0.00118 -2.10253 D49 -0.00542 -0.00002 0.00032 -0.00167 -0.00134 -0.00676 D50 -0.33465 -0.00001 -0.00081 -0.00270 -0.00351 -0.33816 D51 2.81877 -0.00002 -0.00062 -0.00185 -0.00247 2.81630 D52 -0.59291 0.00001 0.00188 0.00008 0.00196 -0.59095 D53 1.55657 0.00002 0.00187 0.00004 0.00192 1.55849 D54 -2.64988 0.00002 0.00186 0.00011 0.00197 -2.64791 D55 -3.10918 0.00005 0.00019 -0.00027 -0.00007 -3.10925 D56 1.10901 0.00003 0.00002 0.00014 0.00016 1.10916 D57 -1.00482 0.00001 0.00000 0.00022 0.00021 -1.00461 D58 1.07389 0.00004 0.00020 -0.00031 -0.00011 1.07378 D59 -0.99112 0.00001 0.00002 0.00010 0.00012 -0.99100 D60 -3.10495 0.00000 0.00000 0.00018 0.00018 -3.10477 D61 -1.06698 0.00001 0.00023 -0.00053 -0.00030 -1.06728 D62 -3.13198 -0.00002 0.00006 -0.00012 -0.00007 -3.13205 D63 1.03737 -0.00004 0.00004 -0.00004 -0.00001 1.03736 D64 1.05138 0.00003 0.00059 -0.00050 0.00008 1.05147 D65 -1.04220 -0.00001 0.00062 -0.00049 0.00013 -1.04207 D66 -3.06771 -0.00002 0.00067 -0.00046 0.00021 -3.06750 D67 2.72186 -0.00015 0.00012 -0.00455 -0.00443 2.71742 D68 -0.48660 0.00014 0.00458 -0.00183 0.00275 -0.48385 D69 -1.49440 -0.00016 0.00015 -0.00475 -0.00460 -1.49900 D70 1.58034 0.00014 0.00461 -0.00203 0.00258 1.58292 D71 0.56408 -0.00014 0.00012 -0.00467 -0.00454 0.55954 D72 -2.64437 0.00016 0.00458 -0.00194 0.00264 -2.64173 D73 2.97528 0.00000 -0.00010 0.00043 0.00033 2.97562 D74 0.93194 0.00000 -0.00005 0.00035 0.00030 0.93224 D75 -1.18641 0.00000 0.00002 0.00030 0.00032 -1.18608 D76 0.94603 0.00002 0.00003 0.00030 0.00033 0.94636 D77 -1.09732 0.00001 0.00008 0.00021 0.00030 -1.09702 D78 3.06752 0.00001 0.00016 0.00017 0.00032 3.06785 D79 -1.21595 -0.00001 0.00012 0.00022 0.00034 -1.21561 D80 3.02388 -0.00001 0.00017 0.00014 0.00031 3.02419 D81 0.90554 -0.00002 0.00024 0.00009 0.00034 0.90588 D82 -1.02795 -0.00002 -0.00055 0.00031 -0.00024 -1.02820 D83 -3.11774 0.00003 -0.00051 0.00055 0.00004 -3.11770 D84 1.09253 0.00000 -0.00061 0.00039 -0.00022 1.09231 D85 -2.77455 0.00000 -0.00100 0.00179 0.00079 -2.77377 D86 -0.67431 -0.00003 -0.00081 0.00139 0.00058 -0.67373 D87 1.34543 0.00002 -0.00082 0.00176 0.00094 1.34637 D88 -0.89777 0.00000 0.00046 -0.00069 -0.00023 -0.89800 D89 1.16963 -0.00001 0.00034 -0.00048 -0.00014 1.16949 D90 -3.07899 -0.00002 0.00035 -0.00041 -0.00006 -3.07904 D91 1.12499 -0.00001 0.00040 -0.00071 -0.00031 1.12467 D92 -3.09079 -0.00001 0.00027 -0.00050 -0.00022 -3.09102 D93 -1.05623 -0.00002 0.00029 -0.00043 -0.00014 -1.05637 D94 -3.05453 0.00002 0.00029 -0.00042 -0.00013 -3.05466 D95 -0.98713 0.00001 0.00016 -0.00020 -0.00004 -0.98717 D96 1.04744 0.00000 0.00018 -0.00013 0.00004 1.04748 D97 0.56601 0.00002 -0.00286 0.00355 0.00070 0.56670 D98 2.70170 0.00005 -0.00264 0.00331 0.00067 2.70238 D99 -1.50641 0.00005 -0.00276 0.00361 0.00085 -1.50557 D100 -1.14882 0.00000 -0.00071 0.00068 -0.00003 -1.14885 D101 0.92643 -0.00003 -0.00059 0.00055 -0.00004 0.92639 D102 3.03780 -0.00001 -0.00058 0.00059 0.00000 3.03780 D103 3.07837 0.00000 -0.00066 0.00048 -0.00018 3.07819 D104 -1.12956 -0.00002 -0.00055 0.00035 -0.00019 -1.12976 D105 0.98180 -0.00001 -0.00054 0.00039 -0.00015 0.98165 D106 1.04456 0.00000 -0.00072 0.00058 -0.00014 1.04442 D107 3.11981 -0.00003 -0.00060 0.00045 -0.00015 3.11966 D108 -1.05201 -0.00001 -0.00059 0.00048 -0.00011 -1.05212 D109 1.36212 0.00000 0.00038 -0.00036 0.00002 1.36214 D110 -0.80259 0.00000 0.00022 -0.00008 0.00014 -0.80245 D111 -2.86721 0.00000 0.00032 -0.00015 0.00017 -2.86704 D112 2.31909 -0.00004 0.00056 -0.00187 -0.00131 2.31778 D113 -1.86908 -0.00004 0.00073 -0.00197 -0.00124 -1.87032 D114 0.24775 -0.00006 0.00082 -0.00238 -0.00156 0.24619 D115 3.09860 0.00014 0.00222 0.00132 0.00353 3.10214 D116 0.02498 -0.00016 -0.00232 -0.00144 -0.00376 0.02122 D117 -1.06994 0.00000 0.00010 0.00011 0.00021 -1.06973 D118 1.03742 0.00000 0.00010 0.00011 0.00021 1.03763 D119 3.12469 0.00000 0.00010 0.00011 0.00021 3.12490 D120 -2.61051 -0.00002 0.00272 -0.00171 0.00100 -2.60951 D121 1.57065 -0.00003 0.00239 -0.00155 0.00085 1.57149 D122 -0.52118 -0.00001 0.00256 -0.00129 0.00127 -0.51991 D123 1.58237 0.00000 0.00259 -0.00124 0.00135 1.58373 D124 -0.51965 -0.00001 0.00227 -0.00107 0.00120 -0.51845 D125 -2.61148 0.00001 0.00244 -0.00081 0.00162 -2.60986 D126 -0.55293 0.00000 0.00239 -0.00099 0.00140 -0.55153 D127 -2.65496 -0.00001 0.00207 -0.00082 0.00124 -2.65372 D128 1.53640 0.00000 0.00223 -0.00057 0.00167 1.53806 D129 1.25183 0.00000 -0.00103 0.00115 0.00012 1.25195 D130 -0.83229 0.00001 -0.00108 0.00128 0.00021 -0.83209 D131 -2.91432 0.00000 -0.00100 0.00107 0.00007 -2.91425 D132 2.11421 -0.00002 -0.00169 -0.00063 -0.00232 2.11189 D133 -1.02004 -0.00003 -0.00225 -0.00032 -0.00257 -1.02261 D134 -2.10185 0.00000 -0.00202 0.00002 -0.00200 -2.10385 D135 1.04708 0.00000 -0.00259 0.00034 -0.00225 1.04483 D136 -0.00472 0.00000 -0.00204 -0.00016 -0.00220 -0.00692 D137 -3.13898 -0.00001 -0.00261 0.00016 -0.00245 -3.14143 D138 1.59887 -0.00002 0.00062 -0.00042 0.00019 1.59907 D139 -0.45580 0.00000 0.00057 -0.00022 0.00035 -0.45546 D140 -2.59711 -0.00004 0.00059 -0.00069 -0.00010 -2.59721 D141 -0.42909 0.00001 0.00073 -0.00008 0.00065 -0.42844 D142 -2.48377 0.00002 0.00068 0.00012 0.00080 -2.48297 D143 1.65811 -0.00001 0.00070 -0.00035 0.00036 1.65847 D144 -2.55791 -0.00002 0.00072 -0.00018 0.00055 -2.55737 D145 1.67059 -0.00001 0.00067 0.00002 0.00070 1.67129 D146 -0.47071 -0.00004 0.00070 -0.00044 0.00026 -0.47046 D147 -0.71911 -0.00002 -0.00063 -0.00044 -0.00107 -0.72018 D148 -2.81620 -0.00003 -0.00051 -0.00038 -0.00089 -2.81709 D149 1.39171 0.00001 -0.00033 -0.00027 -0.00060 1.39111 D150 -2.43503 -0.00007 0.00161 -0.00083 0.00078 -2.43425 D151 -0.30657 -0.00005 0.00165 -0.00044 0.00121 -0.30536 D152 1.69821 -0.00011 0.00139 -0.00066 0.00073 1.69894 D153 1.08079 0.00002 0.00074 0.00004 0.00078 1.08157 D154 -3.10781 0.00000 0.00073 -0.00024 0.00049 -3.10731 D155 -1.07930 0.00000 0.00078 -0.00023 0.00055 -1.07874 D156 3.12258 0.00001 0.00061 0.00011 0.00072 3.12331 D157 -1.06602 -0.00001 0.00061 -0.00017 0.00044 -1.06558 D158 0.96250 -0.00001 0.00066 -0.00016 0.00050 0.96299 D159 -1.05371 0.00002 0.00084 -0.00004 0.00081 -1.05291 D160 1.04087 0.00000 0.00084 -0.00032 0.00052 1.04139 D161 3.06938 0.00000 0.00089 -0.00031 0.00058 3.06996 D162 1.09720 0.00000 0.00232 -0.00127 0.00105 1.09825 D163 -3.08920 -0.00002 0.00211 -0.00135 0.00076 -3.08844 D164 -1.00867 -0.00002 0.00243 -0.00177 0.00066 -1.00801 D165 -2.65918 -0.00003 -0.00242 0.00049 -0.00194 -2.66111 D166 -0.58408 -0.00002 -0.00225 0.00064 -0.00160 -0.58568 D167 1.49894 -0.00002 -0.00251 0.00068 -0.00183 1.49711 D168 1.52476 -0.00002 -0.00249 0.00086 -0.00163 1.52313 D169 -2.68333 -0.00001 -0.00232 0.00102 -0.00130 -2.68462 D170 -0.60031 0.00000 -0.00258 0.00105 -0.00153 -0.60184 D171 -0.52740 -0.00004 -0.00231 0.00068 -0.00163 -0.52903 D172 1.54770 -0.00003 -0.00213 0.00083 -0.00129 1.54641 D173 -2.65247 -0.00003 -0.00239 0.00087 -0.00153 -2.65399 D174 1.50960 -0.00001 -0.00351 -0.00066 -0.00417 1.50544 D175 -0.62688 -0.00002 -0.00332 -0.00086 -0.00418 -0.63106 D176 -2.70868 -0.00002 -0.00326 -0.00090 -0.00416 -2.71284 D177 2.73043 -0.00014 -0.00371 0.00080 -0.00291 2.72752 D178 -1.46917 -0.00009 -0.00332 0.00101 -0.00231 -1.47147 D179 0.65111 -0.00010 -0.00369 0.00094 -0.00276 0.64835 D180 -3.02793 0.00001 -0.00010 0.00051 0.00041 -3.02752 D181 0.10598 0.00002 0.00049 0.00018 0.00067 0.10665 D182 -0.97839 -0.00001 -0.00253 0.00314 0.00061 -0.97779 D183 1.13668 0.00002 -0.00237 0.00307 0.00069 1.13737 D184 -3.06803 0.00000 -0.00239 0.00309 0.00070 -3.06733 D185 -2.57039 0.00003 0.00081 -0.00231 -0.00151 -2.57189 D186 1.59513 0.00002 0.00114 -0.00280 -0.00165 1.59348 D187 -0.49399 0.00000 0.00081 -0.00238 -0.00157 -0.49556 D188 1.69241 0.00000 0.00039 -0.00224 -0.00184 1.69057 D189 -0.42526 -0.00002 0.00073 -0.00272 -0.00199 -0.42725 D190 -2.51438 -0.00003 0.00040 -0.00230 -0.00191 -2.51629 D191 -0.51261 -0.00002 0.00085 -0.00263 -0.00178 -0.51439 D192 -2.63028 -0.00004 0.00119 -0.00311 -0.00192 -2.63220 D193 1.56378 -0.00005 0.00085 -0.00269 -0.00184 1.56194 D194 -0.68756 0.00006 -0.00051 0.00276 0.00225 -0.68531 D195 -2.73963 0.00004 -0.00075 0.00285 0.00210 -2.73753 D196 1.54486 -0.00001 -0.00112 0.00310 0.00198 1.54684 D197 2.46497 0.00007 0.00320 -0.00147 0.00173 2.46670 D198 -0.70649 0.00005 0.00240 0.00050 0.00289 -0.70359 D199 -1.74747 0.00002 0.00313 -0.00163 0.00150 -1.74597 D200 1.36426 0.00001 0.00233 0.00033 0.00267 1.36693 D201 0.23110 0.00010 0.00354 -0.00169 0.00185 0.23295 D202 -2.94036 0.00009 0.00274 0.00028 0.00302 -2.93734 D203 1.60316 -0.00001 -0.00073 -0.00311 -0.00384 1.59932 D204 -0.49307 0.00003 -0.00061 -0.00303 -0.00363 -0.49671 D205 -2.56478 -0.00004 -0.00075 -0.00316 -0.00391 -2.56869 D206 -0.45958 0.00000 -0.00059 -0.00324 -0.00384 -0.46341 D207 -2.55581 0.00003 -0.00047 -0.00316 -0.00363 -2.55944 D208 1.65567 -0.00004 -0.00061 -0.00329 -0.00391 1.65176 D209 -2.56376 -0.00005 -0.00097 -0.00319 -0.00416 -2.56792 D210 1.62320 -0.00002 -0.00085 -0.00311 -0.00395 1.61924 D211 -0.44851 -0.00009 -0.00099 -0.00324 -0.00423 -0.45274 D212 1.17493 -0.00003 0.00034 0.00059 0.00093 1.17586 D213 -0.91295 -0.00003 0.00048 0.00044 0.00092 -0.91203 D214 -2.95213 0.00008 0.00067 0.00046 0.00113 -2.95099 D215 0.56385 0.00004 0.00142 -0.00140 0.00002 0.56387 D216 2.69892 0.00003 0.00124 -0.00140 -0.00016 2.69876 D217 -1.54951 -0.00005 0.00112 -0.00136 -0.00024 -1.54975 D218 -0.60587 0.00004 0.00094 0.00303 0.00397 -0.60190 D219 1.42756 0.00000 0.00141 0.00246 0.00387 1.43142 D220 -2.84718 0.00001 0.00160 0.00258 0.00417 -2.84300 D221 1.48100 0.00003 0.00083 0.00305 0.00388 1.48487 D222 -2.76876 -0.00001 0.00130 0.00248 0.00377 -2.76499 D223 -0.76031 0.00000 0.00148 0.00260 0.00408 -0.75623 D224 -2.68737 0.00002 0.00091 0.00339 0.00429 -2.68308 D225 -0.65394 -0.00002 0.00138 0.00281 0.00419 -0.64975 D226 1.35451 -0.00001 0.00156 0.00293 0.00450 1.35901 D227 -2.99877 0.00003 -0.00188 -0.00363 -0.00552 -3.00429 D228 -0.87291 0.00001 -0.00179 -0.00385 -0.00563 -0.87854 D229 1.23287 -0.00003 -0.00186 -0.00369 -0.00555 1.22732 D230 -1.01502 0.00000 -0.00109 -0.00030 -0.00139 -1.01641 D231 1.07119 0.00000 -0.00099 -0.00004 -0.00103 1.07016 D232 -3.12791 0.00001 -0.00069 -0.00037 -0.00106 -3.12897 D233 -3.04418 -0.00001 -0.00140 0.00003 -0.00137 -3.04555 D234 -0.95797 -0.00001 -0.00130 0.00029 -0.00101 -0.95898 D235 1.12612 0.00000 -0.00100 -0.00004 -0.00104 1.12508 D236 1.19806 -0.00008 -0.00159 0.00021 -0.00138 1.19668 D237 -2.99892 -0.00008 -0.00149 0.00047 -0.00102 -2.99994 D238 -0.91483 -0.00007 -0.00119 0.00014 -0.00105 -0.91588 D239 1.10016 -0.00007 0.00112 -0.00092 0.00021 1.10037 D240 -1.10810 -0.00005 0.00154 -0.00145 0.00009 -1.10800 D241 3.11979 -0.00006 0.00125 -0.00093 0.00032 3.12011 D242 -0.01986 0.00014 0.00033 0.00244 0.00278 -0.01708 D243 -3.13189 0.00016 0.00113 0.00050 0.00162 -3.13026 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.025204 0.001800 NO RMS Displacement 0.004432 0.001200 NO Predicted change in Energy=-5.046931D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 16:18:10 2014, MaxMem= 1048576000 cpu: 3.6 (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 -7.386203 0.835967 0.720002 2 6 0 -5.545332 -0.111917 -0.493597 3 6 0 -6.419072 -0.044686 -1.746544 4 6 0 -7.850287 -0.458746 -1.361064 5 6 0 -8.271575 0.239128 -0.095470 6 1 0 -6.030998 -0.757246 -2.478253 7 1 0 -8.513003 -0.157499 -2.185416 8 1 0 -9.321915 0.300522 0.169669 9 1 0 -5.618052 -1.102050 -0.030800 10 8 0 -6.036827 0.869152 0.479742 11 8 0 -4.244747 0.237893 -0.796147 12 8 0 -6.387325 1.229478 -2.357667 13 1 0 -6.576222 1.893330 -1.674470 14 8 0 -7.839388 -1.885909 -1.226104 15 1 0 -8.642738 -2.150355 -0.750934 16 6 0 -7.855617 1.592500 1.939475 17 8 0 -7.065350 1.675893 3.024744 18 8 0 -8.937125 2.137253 1.940603 19 6 0 -5.968763 0.777405 3.284503 20 1 0 -6.185604 -0.231076 2.919466 21 1 0 -5.046725 1.152001 2.837252 22 1 0 -5.879569 0.752685 4.372477 23 6 0 -2.206870 -1.056911 -0.609504 24 6 0 -0.868118 0.777400 -1.279094 25 6 0 -1.766761 1.796789 -0.548689 26 6 0 -2.500501 1.118688 0.620066 27 6 0 -3.206633 -0.156170 0.122859 28 1 0 -1.435131 -1.381414 0.105949 29 1 0 -2.518335 2.126902 -1.281406 30 1 0 -1.751762 0.839573 1.368988 31 1 0 -3.640680 -0.697307 0.969279 32 1 0 -0.476053 1.209292 -2.208472 33 8 0 -1.585420 -0.364058 -1.691944 34 8 0 0.202041 0.448690 -0.418579 35 8 0 -1.031654 2.899194 -0.049213 36 1 0 -0.284727 3.082450 -0.645889 37 8 0 -3.401523 1.987468 1.276889 38 1 0 -4.201216 2.048876 0.724772 39 6 0 -2.867054 -2.327338 -1.131707 40 8 0 -2.210967 -2.856636 -2.170012 41 8 0 -3.843030 -2.827761 -0.609638 42 6 0 -2.755682 -4.089282 -2.679413 43 1 0 -2.733613 -4.863042 -1.907834 44 1 0 -3.786769 -3.941460 -3.009370 45 1 0 -2.116691 -4.361644 -3.519095 46 6 0 2.599738 0.654167 -0.455934 47 6 0 3.729597 -1.271349 0.353719 48 6 0 2.960718 -2.040404 -0.757011 49 6 0 1.486075 -1.612657 -0.728537 50 6 0 1.368853 -0.092166 -1.031270 51 1 0 3.384057 0.686094 -1.219714 52 1 0 3.022220 -3.111621 -0.522599 53 1 0 0.927407 -2.172536 -1.482364 54 1 0 1.337577 0.064021 -2.113313 55 1 0 3.742583 -1.841253 1.286385 56 8 0 3.088197 -0.039899 0.702123 57 8 0 5.035563 -1.027012 -0.097922 58 8 0 3.467535 -1.770769 -2.047917 59 1 0 4.387506 -2.092594 -2.063159 60 8 0 0.914829 -1.957834 0.530434 61 1 0 1.097813 -1.225610 1.141927 62 6 0 2.212950 2.086712 -0.118025 63 8 0 2.394061 2.400385 1.162790 64 8 0 1.775510 2.838194 -0.969664 65 6 0 1.904849 3.702008 1.567743 66 1 0 2.350086 4.484237 0.949356 67 1 0 0.816869 3.719430 1.472728 68 1 0 2.207566 3.808361 2.608906 69 6 0 7.408041 -1.464467 0.074920 70 6 0 7.425751 0.894360 -0.449479 71 6 0 6.593124 1.299356 0.786171 72 6 0 6.293028 0.087697 1.686963 73 6 0 6.097047 -1.182144 0.846522 74 1 0 8.028555 -2.124894 0.691717 75 1 0 5.644955 1.731921 0.435790 76 1 0 7.179223 -0.070373 2.312112 77 1 0 5.871910 -2.030674 1.502663 78 1 0 6.762689 0.646809 -1.286632 79 8 0 8.206184 -0.295677 -0.131405 80 8 0 8.289803 1.876350 -0.863173 81 1 0 8.570162 2.358830 -0.062683 82 8 0 7.342080 2.277425 1.497443 83 1 0 6.882507 2.441595 2.336815 84 8 0 5.232755 0.361987 2.583094 85 1 0 4.423282 0.529224 2.058295 86 6 0 7.177424 -2.196837 -1.267942 87 8 0 7.979058 -1.767404 -2.249973 88 8 0 6.376256 -3.091763 -1.417380 89 1 0 8.533473 -1.049860 -1.869114 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1303425 0.0232190 0.0211774 Leave Link 202 at Sat Mar 29 16:18:10 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 7770.0610659960 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 Sat Mar 29 16:18:10 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= 9.99D-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= 704 704 704 704 704 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 16:18:13 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 Sat Mar 29 16:18:13 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= -0.000023 -0.000301 0.000131 Rot= 1.000000 0.000078 -0.000006 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= -2856.87374770590 Leave Link 401 at Sat Mar 29 16:18:19 2014, MaxMem= 1048576000 cpu: 43.4 (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. 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= -2856.97501901625 DIIS: error= 1.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97501901625 IErMin= 1 ErrMin= 1.60D-04 ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-05 BMatP= 5.93D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.386 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=1.35D-03 OVMax= 1.05D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.79D-05 CP: 1.00D+00 E= -2856.97509104158 Delta-E= -0.000072025336 Rises=F Damp=F DIIS: error= 2.89D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97509104158 IErMin= 2 ErrMin= 2.89D-05 ErrMax= 2.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 5.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-01 0.105D+01 Coeff: -0.457D-01 0.105D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=2.56D-04 DE=-7.20D-05 OVMax= 4.28D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.97509522545 Delta-E= -0.000004183863 Rises=F Damp=F DIIS: error= 7.07D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97509522545 IErMin= 1 ErrMin= 7.07D-05 ErrMax= 7.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-06 BMatP= 9.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=2.56D-04 DE=-4.18D-06 OVMax= 9.91D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.40D-05 CP: 1.00D+00 E= -2856.97509724421 Delta-E= -0.000002018767 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97509724421 IErMin= 1 ErrMin= 7.07D-05 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-06 BMatP= 9.32D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: 0.483D+00 0.517D+00 Coeff-En: 0.391D+00 0.609D+00 Coeff: 0.483D+00 0.517D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.50D-06 MaxDP=6.74D-04 DE=-2.02D-06 OVMax= 1.12D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.45D-06 CP: 1.00D+00 9.74D-01 E= -2856.97510103094 Delta-E= -0.000003786723 Rises=F Damp=F DIIS: error= 8.00D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97510103094 IErMin= 1 ErrMin= 7.07D-05 ErrMax= 8.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-06 BMatP= 8.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-01 0.386D+00 0.602D+00 Coeff: 0.124D-01 0.386D+00 0.602D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=3.05D-04 DE=-3.79D-06 OVMax= 4.95D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.46D-07 CP: 1.00D+00 9.93D-01 6.23D-01 E= -2856.97510347171 Delta-E= -0.000002440773 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97510347171 IErMin= 4 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-07 BMatP= 3.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-02 0.232D+00 0.384D+00 0.389D+00 Coeff: -0.551D-02 0.232D+00 0.384D+00 0.389D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.45D-07 MaxDP=4.48D-05 DE=-2.44D-06 OVMax= 4.65D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 9.94D-01 6.31D-01 4.38D-01 E= -2856.97510360414 Delta-E= -0.000000132433 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97510360414 IErMin= 5 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 1.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-02 0.104D+00 0.172D+00 0.188D+00 0.539D+00 Coeff: -0.289D-02 0.104D+00 0.172D+00 0.188D+00 0.539D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.09D-08 MaxDP=7.46D-06 DE=-1.32D-07 OVMax= 1.18D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.20D-08 CP: 1.00D+00 9.94D-01 6.30D-01 4.46D-01 7.88D-01 E= -2856.97510360544 Delta-E= -0.000000001293 Rises=F Damp=F DIIS: error= 6.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97510360544 IErMin= 6 ErrMin= 6.96D-07 ErrMax= 6.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-10 BMatP= 1.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.979D-03 0.306D-01 0.506D-01 0.593D-01 0.346D+00 0.515D+00 Coeff: -0.979D-03 0.306D-01 0.506D-01 0.593D-01 0.346D+00 0.515D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=4.03D-06 DE=-1.29D-09 OVMax= 6.27D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.86D-08 CP: 1.00D+00 9.94D-01 6.30D-01 4.46D-01 8.38D-01 CP: 7.13D-01 E= -2856.97510360534 Delta-E= 0.000000000096 Rises=F Damp=F DIIS: error= 2.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.97510360544 IErMin= 7 ErrMin= 2.38D-07 ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-11 BMatP= 3.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-03 0.397D-02 0.657D-02 0.950D-02 0.139D+00 0.324D+00 Coeff-Com: 0.518D+00 Coeff: -0.198D-03 0.397D-02 0.657D-02 0.950D-02 0.139D+00 0.324D+00 Coeff: 0.518D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=9.58D-09 MaxDP=1.23D-06 DE= 9.64D-11 OVMax= 2.06D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.66D-09 CP: 1.00D+00 9.94D-01 6.30D-01 4.47D-01 8.51D-01 CP: 7.41D-01 6.07D-01 E= -2856.97510360542 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 5.34D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -2856.97510360544 IErMin= 8 ErrMin= 5.34D-08 ErrMax= 5.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-12 BMatP= 5.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-04-0.181D-02-0.300D-02-0.251D-02 0.337D-01 0.116D+00 Coeff-Com: 0.292D+00 0.565D+00 Coeff: 0.144D-04-0.181D-02-0.300D-02-0.251D-02 0.337D-01 0.116D+00 Coeff: 0.292D+00 0.565D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.86D-09 MaxDP=3.32D-07 DE=-8.00D-11 OVMax= 3.88D-07 SCF Done: E(RB3LYP) = -2856.97510361 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0086 KE= 2.832506546682D+03 PE=-2.223228318731D+04 EE= 8.772740471024D+03 Leave Link 502 at Sat Mar 29 16:21:13 2014, MaxMem= 1048576000 cpu: 1389.0 (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 Sat Mar 29 16:21:13 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 Sat Mar 29 16:21:14 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 16:22:09 2014, MaxMem= 1048576000 cpu: 439.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.87269940D+00-1.11279578D+00 9.84241702D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054242 0.000003728 0.000033920 2 6 0.000001995 -0.000002785 -0.000027781 3 6 0.000010720 0.000011333 -0.000018441 4 6 -0.000019886 0.000010273 0.000008816 5 6 0.000040444 0.000011429 -0.000003926 6 1 -0.000009091 0.000003215 -0.000005598 7 1 -0.000000135 0.000009233 -0.000004422 8 1 -0.000003437 -0.000017879 -0.000001446 9 1 0.000006560 -0.000008175 0.000023333 10 8 0.000009460 -0.000022052 0.000013640 11 8 -0.000001263 -0.000027632 0.000013726 12 8 -0.000000499 -0.000016255 0.000010607 13 1 0.000005308 0.000001705 -0.000004958 14 8 0.000016908 -0.000015388 0.000023193 15 1 -0.000014805 -0.000004143 -0.000019091 16 6 0.000009105 0.000057497 -0.000038377 17 8 -0.000003377 0.000009104 0.000001916 18 8 -0.000018320 -0.000041894 0.000005030 19 6 0.000050113 0.000002686 -0.000000890 20 1 -0.000020827 -0.000012509 -0.000024519 21 1 0.000000313 0.000003494 0.000024963 22 1 0.000000042 0.000002619 -0.000015396 23 6 0.000067511 -0.000015283 -0.000016156 24 6 -0.000009043 0.000099338 -0.000000534 25 6 -0.000031033 -0.000017993 0.000001202 26 6 0.000012720 0.000078245 -0.000028457 27 6 0.000012612 -0.000022223 -0.000004718 28 1 -0.000011163 0.000020042 0.000020327 29 1 0.000007741 -0.000023032 -0.000030885 30 1 -0.000000162 -0.000009619 0.000004145 31 1 -0.000011738 -0.000005512 -0.000012977 32 1 -0.000013817 0.000005060 0.000008262 33 8 -0.000046608 -0.000039051 0.000015672 34 8 0.000042506 -0.000063988 0.000056419 35 8 0.000034504 -0.000071531 0.000053207 36 1 -0.000036563 0.000046555 -0.000025288 37 8 -0.000000537 0.000005741 0.000007974 38 1 -0.000009402 0.000007691 -0.000002345 39 6 -0.000066254 0.000057716 -0.000181405 40 8 -0.000004766 -0.000010422 0.000049783 41 8 0.000023333 -0.000008997 0.000085410 42 6 0.000006537 0.000002198 0.000002003 43 1 -0.000001110 -0.000001166 -0.000001686 44 1 0.000000421 0.000000518 0.000003782 45 1 0.000001762 -0.000000678 0.000003749 46 6 -0.000051114 0.000029331 -0.000056252 47 6 0.000059404 -0.000056031 -0.000068395 48 6 0.000011268 0.000018379 -0.000046497 49 6 -0.000002055 -0.000020828 0.000094597 50 6 0.000039855 0.000017713 -0.000016352 51 1 -0.000004132 -0.000002735 0.000000225 52 1 0.000002126 -0.000007014 0.000013494 53 1 -0.000011940 -0.000002778 -0.000002780 54 1 0.000007201 -0.000017910 0.000002272 55 1 -0.000012752 -0.000008704 0.000005271 56 8 -0.000006242 0.000007418 0.000090358 57 8 -0.000024746 0.000010372 -0.000000679 58 8 0.000024370 -0.000012596 0.000053070 59 1 0.000003953 0.000022313 -0.000011979 60 8 0.000031434 0.000047208 -0.000049694 61 1 -0.000004680 -0.000025313 0.000008790 62 6 0.000088059 -0.000006773 0.000159664 63 8 -0.000033505 -0.000012815 -0.000124447 64 8 -0.000017896 0.000010782 -0.000049008 65 6 -0.000028525 0.000026847 0.000001481 66 1 0.000015244 -0.000002744 0.000006222 67 1 0.000010148 -0.000012098 0.000004073 68 1 0.000000241 0.000001447 0.000001225 69 6 0.000010484 -0.000014872 0.000021191 70 6 -0.000001437 -0.000073128 0.000067134 71 6 -0.000007515 0.000121724 0.000006562 72 6 -0.000051099 -0.000019333 0.000065652 73 6 0.000003129 -0.000008558 -0.000023990 74 1 -0.000013416 0.000001366 0.000023587 75 1 0.000001265 -0.000022038 0.000015108 76 1 0.000013133 -0.000007873 -0.000009235 77 1 -0.000009481 -0.000001811 -0.000002169 78 1 0.000028001 -0.000017077 -0.000006832 79 8 -0.000014957 -0.000028981 -0.000036577 80 8 -0.000003277 0.000058437 -0.000119370 81 1 0.000043712 0.000018279 0.000029182 82 8 -0.000119551 -0.000077358 0.000086262 83 1 0.000063862 -0.000013227 -0.000092596 84 8 -0.000013271 -0.000011444 -0.000049662 85 1 0.000031539 0.000032719 -0.000012467 86 6 -0.000080985 0.000097295 -0.000062337 87 8 0.000023058 0.000006815 0.000038856 88 8 0.000012671 -0.000045121 0.000057983 89 1 0.000015887 0.000009501 -0.000012727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181405 RMS 0.000037263 Leave Link 716 at Sat Mar 29 16:22:09 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 0.000112781 RMS 0.000024355 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 = .24355D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 DE= -5.26D-06 DEPred=-5.05D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 1.1554D+00 8.5937D-02 Trust test= 1.04D+00 RLast= 2.86D-02 DXMaxT set to 6.87D-01 ITU= 1 0 1 1 0 1 1 1 -1 -1 1 1 1 1 1 1 0 0 0 0 ITU= -1 1 0 -1 0 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00109 0.00204 0.00390 0.00414 0.00530 Eigenvalues --- 0.00554 0.00567 0.00647 0.00687 0.00741 Eigenvalues --- 0.00785 0.00822 0.00953 0.01015 0.01167 Eigenvalues --- 0.01243 0.01279 0.01321 0.01360 0.01389 Eigenvalues --- 0.01403 0.01440 0.01501 0.01523 0.01550 Eigenvalues --- 0.01568 0.01592 0.01659 0.01781 0.01815 Eigenvalues --- 0.01920 0.02037 0.02209 0.02226 0.02286 Eigenvalues --- 0.02373 0.02521 0.02920 0.03024 0.03114 Eigenvalues --- 0.03296 0.03404 0.03691 0.03801 0.03932 Eigenvalues --- 0.04072 0.04151 0.04295 0.04425 0.04437 Eigenvalues --- 0.04510 0.04675 0.04743 0.04758 0.04831 Eigenvalues --- 0.04854 0.04910 0.04941 0.04953 0.05050 Eigenvalues --- 0.05159 0.05288 0.05350 0.05406 0.05503 Eigenvalues --- 0.05511 0.05685 0.05706 0.05782 0.05882 Eigenvalues --- 0.05910 0.06115 0.06225 0.06379 0.06433 Eigenvalues --- 0.06581 0.06698 0.06752 0.06785 0.06809 Eigenvalues --- 0.06943 0.06987 0.07136 0.07242 0.07330 Eigenvalues --- 0.07359 0.07449 0.07507 0.07653 0.07880 Eigenvalues --- 0.08140 0.08572 0.08789 0.08881 0.09445 Eigenvalues --- 0.09608 0.09747 0.09895 0.10151 0.10235 Eigenvalues --- 0.10359 0.10629 0.10690 0.10814 0.10852 Eigenvalues --- 0.11643 0.11817 0.12130 0.12227 0.12864 Eigenvalues --- 0.13180 0.14745 0.15167 0.15664 0.15786 Eigenvalues --- 0.15888 0.15924 0.15953 0.15997 0.16000 Eigenvalues --- 0.16001 0.16003 0.16008 0.16009 0.16013 Eigenvalues --- 0.16029 0.16046 0.16101 0.16139 0.16188 Eigenvalues --- 0.16323 0.16611 0.16662 0.16765 0.17095 Eigenvalues --- 0.17224 0.17773 0.18121 0.18661 0.18765 Eigenvalues --- 0.18977 0.19461 0.19551 0.19897 0.19952 Eigenvalues --- 0.20338 0.20819 0.21280 0.21306 0.21902 Eigenvalues --- 0.22719 0.23265 0.23610 0.24021 0.24293 Eigenvalues --- 0.24668 0.24899 0.24934 0.25003 0.25046 Eigenvalues --- 0.25125 0.25391 0.25567 0.25705 0.26270 Eigenvalues --- 0.26481 0.26796 0.26828 0.27146 0.27511 Eigenvalues --- 0.27543 0.27599 0.27786 0.27941 0.28079 Eigenvalues --- 0.29020 0.29578 0.29747 0.30252 0.30494 Eigenvalues --- 0.30510 0.30617 0.30713 0.30730 0.30765 Eigenvalues --- 0.30786 0.30829 0.30935 0.30980 0.31022 Eigenvalues --- 0.31076 0.31105 0.31140 0.31157 0.31174 Eigenvalues --- 0.31325 0.31496 0.31561 0.31587 0.31722 Eigenvalues --- 0.31778 0.31854 0.31913 0.31925 0.31939 Eigenvalues --- 0.31948 0.32305 0.32586 0.32971 0.33506 Eigenvalues --- 0.34014 0.34581 0.35179 0.36778 0.37300 Eigenvalues --- 0.38229 0.39012 0.39744 0.40532 0.40773 Eigenvalues --- 0.40872 0.41011 0.41189 0.41702 0.42062 Eigenvalues --- 0.42210 0.42413 0.42731 0.42881 0.43076 Eigenvalues --- 0.43574 0.43713 0.43860 0.44120 0.44525 Eigenvalues --- 0.44773 0.45438 0.46816 0.47218 0.48032 Eigenvalues --- 0.52322 0.52528 0.52847 0.53146 0.53263 Eigenvalues --- 0.53448 0.53665 0.53674 0.53711 0.53857 Eigenvalues --- 0.53967 0.54035 0.54211 0.54388 0.54822 Eigenvalues --- 0.59960 0.77362 0.89354 0.89621 0.89921 Eigenvalues --- 0.90447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-6.75477048D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.80D-05 SmlDif= 1.00D-05 RMS Error= 0.7573538131D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.02645 0.00065 0.01281 -0.09221 0.05230 Iteration 1 RMS(Cart)= 0.00412827 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000701 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 ITry= 1 IFail=0 DXMaxC= 2.09D-02 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53892 -0.00001 0.00000 -0.00002 -0.00002 2.53890 R2 2.59082 0.00001 0.00001 0.00009 0.00010 2.59091 R3 2.85330 -0.00003 0.00000 -0.00002 -0.00001 2.85329 R4 2.88938 0.00000 0.00001 -0.00001 0.00000 2.88938 R5 2.06995 0.00002 0.00000 0.00006 0.00005 2.07000 R6 2.77182 0.00001 -0.00003 -0.00022 -0.00025 2.77157 R7 2.60852 -0.00001 0.00003 0.00014 0.00017 2.60870 R8 2.90822 0.00001 0.00000 0.00001 0.00001 2.90824 R9 2.06469 0.00000 0.00000 0.00003 0.00003 2.06471 R10 2.67112 -0.00001 -0.00001 -0.00004 -0.00005 2.67107 R11 2.84480 -0.00001 0.00001 0.00000 0.00000 2.84480 R12 2.07827 0.00001 0.00000 0.00005 0.00004 2.07831 R13 2.70906 0.00002 0.00000 0.00002 0.00001 2.70907 R14 2.05040 0.00000 0.00000 0.00002 0.00001 2.05042 R15 2.72379 -0.00002 0.00000 -0.00002 -0.00002 2.72377 R16 1.83521 0.00000 0.00000 0.00000 0.00000 1.83522 R17 1.83322 0.00000 0.00000 0.00000 0.00000 1.83322 R18 2.54187 0.00001 0.00000 0.00009 0.00008 2.54195 R19 2.28838 0.00000 0.00000 0.00003 0.00003 2.28841 R20 2.72360 0.00002 0.00003 0.00015 0.00018 2.72378 R21 2.06776 0.00002 0.00000 0.00003 0.00002 2.06779 R22 2.06189 -0.00001 0.00000 -0.00002 -0.00002 2.06187 R23 2.06340 -0.00001 0.00000 0.00000 0.00000 2.06340 R24 2.89518 -0.00003 -0.00001 0.00000 -0.00001 2.89517 R25 2.08106 0.00000 0.00001 0.00003 0.00004 2.08110 R26 2.69769 -0.00005 0.00001 -0.00008 -0.00007 2.69762 R27 2.87991 0.00000 0.00000 -0.00001 -0.00001 2.87990 R28 2.91545 0.00000 0.00003 0.00003 0.00006 2.91551 R29 2.07353 -0.00001 0.00000 -0.00001 -0.00001 2.07352 R30 2.66438 0.00004 -0.00002 -0.00003 -0.00005 2.66432 R31 2.66831 0.00009 -0.00004 0.00019 0.00015 2.66847 R32 2.90562 -0.00004 0.00000 -0.00017 -0.00017 2.90545 R33 2.07931 0.00001 -0.00001 0.00004 0.00003 2.07934 R34 2.67592 -0.00001 0.00001 0.00002 0.00003 2.67595 R35 2.90987 0.00003 0.00001 0.00009 0.00010 2.90997 R36 2.06957 0.00001 0.00000 0.00002 0.00002 2.06959 R37 2.67116 0.00002 0.00003 0.00009 0.00012 2.67129 R38 2.06807 0.00000 0.00000 0.00001 0.00000 2.06807 R39 2.69202 0.00003 -0.00002 0.00008 0.00006 2.69209 R40 1.83946 0.00000 0.00000 0.00000 0.00001 1.83947 R41 1.84005 0.00001 0.00000 0.00001 0.00001 1.84006 R42 2.52735 -0.00004 0.00000 -0.00010 -0.00010 2.52725 R43 2.29546 0.00002 0.00000 0.00005 0.00005 2.29551 R44 2.72253 -0.00001 0.00000 0.00000 0.00000 2.72253 R45 2.06537 0.00000 0.00000 0.00001 0.00001 2.06538 R46 2.06479 0.00000 0.00000 0.00002 0.00002 2.06481 R47 2.05933 0.00000 0.00000 0.00002 0.00002 2.05935 R48 2.92944 -0.00002 -0.00001 -0.00011 -0.00012 2.92932 R49 2.06969 0.00000 -0.00001 -0.00001 -0.00001 2.06968 R50 2.71320 0.00004 0.00005 0.00022 0.00027 2.71347 R51 2.87585 -0.00001 -0.00004 -0.00014 -0.00018 2.87567 R52 2.93750 -0.00007 0.00004 0.00004 0.00008 2.93758 R53 2.06562 0.00001 0.00000 0.00002 0.00002 2.06565 R54 2.70518 0.00004 0.00002 0.00008 0.00010 2.70528 R55 2.65184 -0.00008 -0.00004 -0.00011 -0.00015 2.65169 R56 2.90204 -0.00001 0.00001 0.00003 0.00004 2.90207 R57 2.07546 0.00001 0.00000 0.00005 0.00005 2.07551 R58 2.66981 -0.00002 -0.00001 -0.00009 -0.00011 2.66970 R59 2.93807 0.00002 0.00002 0.00015 0.00017 2.93824 R60 2.06476 0.00001 0.00000 0.00007 0.00007 2.06483 R61 2.69276 -0.00005 -0.00001 -0.00015 -0.00017 2.69259 R62 2.06680 0.00000 -0.00001 -0.00002 -0.00003 2.06678 R63 2.70091 -0.00007 0.00000 0.00004 0.00004 2.70095 R64 1.84202 0.00000 0.00001 -0.00005 -0.00005 1.84198 R65 1.83562 -0.00001 0.00001 -0.00003 -0.00001 1.83561 R66 2.51531 -0.00011 0.00003 -0.00007 -0.00005 2.51526 R67 2.30001 0.00005 0.00000 0.00006 0.00006 2.30007 R68 2.73687 0.00002 -0.00001 -0.00006 -0.00007 2.73679 R69 2.06363 0.00000 0.00000 0.00003 0.00003 2.06366 R70 2.06407 -0.00001 0.00000 0.00001 0.00001 2.06409 R71 2.05882 0.00000 0.00000 0.00003 0.00003 2.05885 R72 2.92376 -0.00006 -0.00001 -0.00011 -0.00012 2.92364 R73 2.07150 0.00000 0.00000 0.00002 0.00002 2.07153 R74 2.70282 -0.00003 -0.00002 -0.00005 -0.00007 2.70275 R75 2.92317 -0.00004 0.00000 -0.00001 -0.00001 2.92317 R76 2.91785 0.00007 -0.00009 -0.00019 -0.00027 2.91758 R77 2.07161 -0.00001 -0.00001 0.00002 0.00001 2.07162 R78 2.75566 -0.00001 -0.00002 -0.00009 -0.00011 2.75555 R79 2.59246 0.00011 0.00001 0.00015 0.00016 2.59262 R80 2.90895 0.00001 0.00007 0.00020 0.00027 2.90922 R81 2.07776 -0.00001 0.00000 -0.00005 -0.00005 2.07771 R82 2.68810 -0.00010 -0.00001 -0.00005 -0.00006 2.68805 R83 2.90136 -0.00003 0.00001 -0.00001 0.00001 2.90137 R84 2.07107 0.00001 0.00001 0.00005 0.00006 2.07113 R85 2.67412 -0.00005 -0.00001 -0.00014 -0.00015 2.67397 R86 2.07114 0.00000 0.00000 0.00004 0.00003 2.07117 R87 1.84398 0.00005 -0.00002 0.00003 0.00001 1.84399 R88 1.83479 -0.00011 -0.00001 -0.00022 -0.00023 1.83456 R89 1.85022 -0.00001 0.00000 -0.00002 -0.00002 1.85020 R90 2.52928 0.00001 -0.00003 0.00000 -0.00003 2.52924 R91 2.28735 0.00002 0.00001 0.00000 0.00001 2.28735 R92 1.85857 0.00001 0.00001 0.00003 0.00003 1.85861 A1 2.15673 -0.00001 -0.00002 -0.00015 -0.00017 2.15656 A2 2.10356 0.00003 -0.00001 -0.00003 -0.00004 2.10352 A3 2.02127 -0.00002 0.00003 0.00019 0.00021 2.02149 A4 1.92627 0.00001 -0.00001 0.00016 0.00015 1.92642 A5 1.89958 0.00000 -0.00001 -0.00002 -0.00003 1.89954 A6 1.92588 0.00001 -0.00001 -0.00002 -0.00003 1.92585 A7 1.87757 -0.00001 0.00002 0.00005 0.00007 1.87764 A8 1.96517 -0.00001 -0.00001 -0.00006 -0.00008 1.96509 A9 1.86676 0.00000 0.00002 -0.00010 -0.00009 1.86667 A10 1.89057 -0.00001 -0.00002 -0.00010 -0.00011 1.89045 A11 1.89352 0.00001 0.00002 0.00017 0.00019 1.89370 A12 1.96177 0.00000 -0.00001 -0.00010 -0.00010 1.96167 A13 1.89927 -0.00001 0.00000 -0.00005 -0.00005 1.89922 A14 1.95165 0.00001 0.00002 0.00004 0.00006 1.95171 A15 1.86541 0.00000 -0.00001 0.00004 0.00003 1.86543 A16 1.92422 0.00001 0.00000 0.00008 0.00009 1.92430 A17 1.87439 0.00000 0.00002 -0.00005 -0.00003 1.87436 A18 1.85913 -0.00001 -0.00001 -0.00004 -0.00005 1.85908 A19 1.91192 0.00000 -0.00001 -0.00001 -0.00001 1.91190 A20 1.96545 0.00000 0.00000 -0.00004 -0.00004 1.96541 A21 1.92606 0.00000 0.00000 0.00005 0.00005 1.92611 A22 2.13151 0.00001 0.00000 0.00009 0.00009 2.13160 A23 2.05383 0.00001 -0.00001 0.00001 0.00000 2.05383 A24 2.09737 -0.00002 0.00001 -0.00010 -0.00009 2.09728 A25 2.01518 0.00000 -0.00001 -0.00012 -0.00012 2.01505 A26 2.05960 -0.00006 0.00000 -0.00019 -0.00020 2.05940 A27 1.88354 0.00001 -0.00001 0.00004 0.00003 1.88357 A28 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A29 2.09445 -0.00005 0.00000 0.00028 0.00028 2.09473 A30 2.09880 0.00001 -0.00001 -0.00015 -0.00016 2.09863 A31 2.08986 0.00004 0.00000 -0.00012 -0.00012 2.08975 A32 2.15769 -0.00005 -0.00003 0.00020 0.00017 2.15786 A33 1.94298 -0.00003 -0.00001 -0.00010 -0.00011 1.94287 A34 1.93377 0.00002 -0.00001 0.00008 0.00007 1.93383 A35 1.82952 0.00000 -0.00001 -0.00009 -0.00010 1.82941 A36 1.92531 0.00001 0.00002 0.00011 0.00012 1.92544 A37 1.90469 0.00001 0.00000 0.00005 0.00006 1.90475 A38 1.92535 -0.00001 0.00001 -0.00006 -0.00005 1.92530 A39 1.89651 0.00001 0.00000 -0.00016 -0.00016 1.89635 A40 1.94034 0.00001 -0.00001 0.00014 0.00013 1.94047 A41 1.95112 -0.00007 0.00000 -0.00040 -0.00040 1.95072 A42 1.90769 -0.00001 0.00000 0.00011 0.00012 1.90781 A43 1.85516 0.00003 0.00000 0.00011 0.00011 1.85528 A44 1.91066 0.00004 0.00001 0.00020 0.00021 1.91086 A45 1.92735 -0.00001 0.00000 -0.00020 -0.00020 1.92715 A46 1.95759 -0.00002 0.00001 -0.00013 -0.00011 1.95748 A47 1.88258 0.00006 0.00000 0.00033 0.00033 1.88291 A48 1.82598 0.00000 0.00001 0.00005 0.00005 1.82604 A49 1.91453 0.00000 0.00001 -0.00005 -0.00003 1.91450 A50 1.95580 -0.00003 -0.00003 -0.00003 -0.00006 1.95574 A51 1.92456 0.00001 -0.00002 0.00009 0.00007 1.92462 A52 1.85546 -0.00002 0.00001 -0.00013 -0.00012 1.85533 A53 1.95952 0.00002 -0.00001 -0.00008 -0.00008 1.95944 A54 1.88865 0.00001 0.00001 0.00005 0.00007 1.88872 A55 1.89964 -0.00004 0.00001 -0.00010 -0.00008 1.89956 A56 1.93469 0.00001 -0.00001 0.00017 0.00016 1.93485 A57 1.91614 0.00000 0.00002 0.00012 0.00014 1.91628 A58 1.88173 -0.00001 0.00001 0.00006 0.00007 1.88180 A59 1.96745 0.00001 0.00000 0.00003 0.00003 1.96748 A60 1.90003 -0.00001 0.00001 -0.00004 -0.00003 1.90000 A61 1.94613 0.00001 -0.00003 -0.00017 -0.00020 1.94594 A62 1.84905 0.00000 0.00000 -0.00001 -0.00002 1.84903 A63 1.90281 -0.00003 0.00002 0.00009 0.00011 1.90292 A64 1.88579 0.00004 -0.00001 -0.00007 -0.00008 1.88570 A65 1.92055 -0.00002 0.00000 -0.00020 -0.00020 1.92034 A66 1.91969 0.00000 0.00003 0.00037 0.00040 1.92009 A67 1.91540 0.00001 0.00000 -0.00010 -0.00010 1.91530 A68 1.91933 0.00000 -0.00003 -0.00009 -0.00012 1.91921 A69 1.97400 -0.00001 -0.00001 -0.00007 -0.00008 1.97392 A70 2.03426 0.00001 0.00000 -0.00011 -0.00010 2.03415 A71 1.90572 0.00002 -0.00001 -0.00017 -0.00018 1.90554 A72 1.87422 0.00001 -0.00001 -0.00007 -0.00008 1.87415 A73 1.96430 0.00004 0.00003 0.00023 0.00025 1.96455 A74 2.14625 -0.00008 -0.00001 -0.00042 -0.00043 2.14582 A75 2.17096 0.00004 0.00000 0.00004 0.00004 2.17100 A76 2.01267 0.00000 -0.00001 0.00002 0.00002 2.01269 A77 1.92674 0.00000 0.00000 0.00001 0.00001 1.92675 A78 1.92603 0.00000 0.00000 -0.00002 -0.00002 1.92601 A79 1.83857 0.00000 0.00000 -0.00003 -0.00003 1.83853 A80 1.90500 0.00000 0.00000 0.00000 0.00000 1.90501 A81 1.93391 0.00000 0.00000 0.00001 0.00001 1.93392 A82 1.93313 0.00000 0.00000 0.00003 0.00003 1.93316 A83 1.90057 -0.00001 0.00002 0.00005 0.00007 1.90064 A84 1.91426 -0.00002 -0.00005 -0.00023 -0.00028 1.91398 A85 1.91113 0.00003 -0.00005 0.00009 0.00004 1.91117 A86 1.91022 0.00001 -0.00002 -0.00005 -0.00007 1.91015 A87 1.88537 -0.00002 0.00008 0.00019 0.00027 1.88564 A88 1.94166 0.00001 0.00003 -0.00005 -0.00002 1.94165 A89 1.93651 0.00001 0.00001 0.00003 0.00005 1.93655 A90 1.95830 0.00003 -0.00003 0.00002 0.00000 1.95830 A91 1.89283 -0.00006 0.00000 0.00003 0.00003 1.89285 A92 1.81952 -0.00003 0.00000 -0.00021 -0.00021 1.81931 A93 1.93300 0.00002 0.00001 0.00013 0.00014 1.93314 A94 1.92360 0.00002 0.00001 -0.00001 0.00000 1.92360 A95 1.90066 -0.00001 -0.00001 -0.00001 -0.00002 1.90064 A96 1.87794 0.00000 0.00000 0.00001 0.00001 1.87795 A97 1.96171 -0.00003 -0.00002 0.00001 -0.00001 1.96170 A98 1.89809 0.00000 0.00000 -0.00005 -0.00005 1.89804 A99 1.88415 0.00003 0.00000 0.00007 0.00007 1.88422 A100 1.94022 0.00001 0.00003 -0.00003 0.00000 1.94022 A101 1.91897 0.00001 0.00002 0.00021 0.00022 1.91920 A102 1.91289 0.00000 -0.00005 -0.00006 -0.00012 1.91278 A103 1.91119 0.00000 0.00005 -0.00002 0.00003 1.91122 A104 1.90523 -0.00001 -0.00001 -0.00019 -0.00020 1.90503 A105 1.95920 0.00001 -0.00001 0.00016 0.00014 1.95934 A106 1.85506 0.00000 0.00000 -0.00011 -0.00010 1.85496 A107 1.88383 0.00002 -0.00004 0.00010 0.00006 1.88389 A108 1.92763 -0.00003 0.00000 -0.00018 -0.00018 1.92745 A109 1.92609 0.00001 0.00001 0.00009 0.00010 1.92619 A110 1.91633 0.00001 0.00000 0.00004 0.00004 1.91637 A111 1.89772 -0.00001 0.00003 0.00009 0.00012 1.89784 A112 1.91182 -0.00001 0.00001 -0.00014 -0.00013 1.91169 A113 1.95193 -0.00002 -0.00004 -0.00009 -0.00013 1.95181 A114 2.04834 -0.00010 -0.00003 -0.00013 -0.00016 2.04818 A115 1.86486 0.00004 0.00004 0.00009 0.00013 1.86500 A116 1.87347 0.00004 -0.00003 0.00007 0.00004 1.87351 A117 1.98331 0.00004 0.00004 0.00000 0.00004 1.98335 A118 2.11435 -0.00005 -0.00005 -0.00006 -0.00011 2.11425 A119 2.18550 0.00000 0.00001 0.00006 0.00007 2.18556 A120 2.02071 0.00003 -0.00001 0.00020 0.00019 2.02090 A121 1.92593 -0.00001 0.00003 0.00004 0.00006 1.92599 A122 1.90337 -0.00001 -0.00002 -0.00008 -0.00010 1.90327 A123 1.83494 0.00000 0.00003 -0.00002 0.00000 1.83495 A124 1.92350 0.00002 -0.00004 0.00009 0.00005 1.92355 A125 1.93687 0.00000 0.00000 -0.00002 -0.00002 1.93685 A126 1.93729 0.00000 0.00001 -0.00001 0.00000 1.93728 A127 1.88491 -0.00001 0.00000 -0.00011 -0.00012 1.88479 A128 1.97760 0.00004 0.00006 0.00011 0.00018 1.97778 A129 1.97469 -0.00004 -0.00004 -0.00043 -0.00048 1.97422 A130 1.83135 0.00000 0.00000 0.00030 0.00030 1.83165 A131 1.86253 0.00003 0.00002 0.00015 0.00017 1.86270 A132 1.92289 -0.00002 -0.00004 0.00004 0.00000 1.92289 A133 1.92217 -0.00001 -0.00003 0.00003 0.00000 1.92217 A134 1.90509 0.00000 0.00000 0.00006 0.00006 1.90514 A135 1.97491 0.00006 0.00003 0.00009 0.00012 1.97503 A136 1.88178 -0.00001 -0.00004 -0.00008 -0.00012 1.88166 A137 1.88842 -0.00004 0.00003 -0.00022 -0.00019 1.88823 A138 1.88899 0.00000 0.00001 0.00011 0.00012 1.88911 A139 1.94654 0.00000 0.00007 -0.00002 0.00005 1.94659 A140 1.88935 0.00001 0.00002 0.00001 0.00003 1.88938 A141 1.87190 0.00002 -0.00010 0.00003 -0.00007 1.87183 A142 1.90502 -0.00002 -0.00003 -0.00018 -0.00021 1.90481 A143 1.92970 -0.00002 0.00005 0.00002 0.00007 1.92977 A144 1.92078 0.00001 -0.00001 0.00015 0.00014 1.92092 A145 1.93432 -0.00002 0.00010 0.00008 0.00018 1.93450 A146 1.86469 0.00001 0.00000 -0.00002 -0.00002 1.86467 A147 1.94343 -0.00003 -0.00004 -0.00002 -0.00005 1.94338 A148 1.87148 -0.00001 -0.00003 -0.00023 -0.00026 1.87122 A149 1.99470 0.00002 -0.00007 0.00000 -0.00007 1.99464 A150 1.84688 0.00002 0.00003 0.00018 0.00021 1.84708 A151 1.89607 0.00001 0.00001 -0.00004 -0.00003 1.89603 A152 1.94631 -0.00003 0.00000 0.00009 0.00009 1.94639 A153 1.90400 0.00000 -0.00004 -0.00007 -0.00011 1.90389 A154 1.89205 0.00001 0.00009 0.00009 0.00018 1.89223 A155 1.90853 0.00000 -0.00004 -0.00005 -0.00009 1.90844 A156 1.91648 0.00001 -0.00002 -0.00002 -0.00004 1.91644 A157 1.98198 -0.00003 0.00000 -0.00006 -0.00006 1.98193 A158 1.86242 0.00004 0.00003 -0.00004 -0.00001 1.86241 A159 1.87477 0.00002 0.00010 0.00049 0.00059 1.87536 A160 1.88929 -0.00004 -0.00002 -0.00006 -0.00008 1.88921 A161 1.97768 -0.00001 -0.00002 0.00024 0.00021 1.97789 A162 2.16025 -0.00005 -0.00001 -0.00035 -0.00036 2.15989 A163 2.14488 0.00006 0.00003 0.00010 0.00013 2.14502 A164 1.86249 0.00004 -0.00001 0.00004 0.00003 1.86252 D1 0.00312 -0.00001 0.00002 -0.00028 -0.00027 0.00286 D2 -3.10503 -0.00001 -0.00001 -0.00030 -0.00031 -3.10534 D3 3.08099 0.00000 0.00002 -0.00017 -0.00015 3.08084 D4 -0.02716 0.00000 -0.00001 -0.00018 -0.00019 -0.02736 D5 -0.30829 0.00000 -0.00007 -0.00043 -0.00049 -0.30879 D6 2.89428 -0.00001 -0.00007 -0.00053 -0.00060 2.89368 D7 2.62992 0.00000 0.00052 0.00158 0.00210 2.63202 D8 -0.52461 0.00004 0.00001 0.00191 0.00192 -0.52268 D9 -0.57065 0.00001 0.00052 0.00168 0.00219 -0.56845 D10 2.55801 0.00005 0.00001 0.00201 0.00202 2.56003 D11 0.94654 -0.00001 -0.00003 -0.00008 -0.00010 0.94644 D12 -1.11248 0.00000 -0.00003 -0.00006 -0.00009 -1.11257 D13 3.11174 0.00000 -0.00002 -0.00016 -0.00018 3.11156 D14 -1.11016 0.00000 -0.00004 -0.00022 -0.00025 -1.11041 D15 3.11400 0.00000 -0.00004 -0.00020 -0.00024 3.11377 D16 1.05504 0.00001 -0.00003 -0.00030 -0.00033 1.05471 D17 3.12966 -0.00001 -0.00005 -0.00006 -0.00011 3.12955 D18 1.07064 0.00000 -0.00005 -0.00005 -0.00010 1.07055 D19 -0.98832 0.00000 -0.00004 -0.00014 -0.00019 -0.98851 D20 0.86146 0.00001 0.00008 0.00070 0.00078 0.86224 D21 -1.22581 0.00000 0.00008 0.00050 0.00058 -1.22523 D22 2.94212 0.00002 0.00008 0.00060 0.00068 2.94280 D23 -2.81037 0.00000 0.00004 0.00005 0.00009 -2.81028 D24 -0.64957 0.00002 0.00002 0.00019 0.00021 -0.64936 D25 1.40923 0.00000 0.00005 0.00015 0.00020 1.40942 D26 0.80483 0.00000 -0.00001 -0.00047 -0.00048 0.80435 D27 2.88685 0.00000 0.00000 -0.00046 -0.00047 2.88639 D28 -1.33270 0.00000 0.00000 -0.00045 -0.00045 -1.33315 D29 2.86018 0.00000 0.00000 -0.00035 -0.00035 2.85983 D30 -1.34099 0.00000 0.00001 -0.00034 -0.00033 -1.34132 D31 0.72264 0.00000 0.00001 -0.00032 -0.00031 0.72233 D32 -1.36641 0.00000 0.00000 -0.00031 -0.00031 -1.36672 D33 0.71560 0.00000 0.00000 -0.00030 -0.00029 0.71531 D34 2.77924 0.00000 0.00001 -0.00028 -0.00027 2.77896 D35 -0.89170 0.00001 -0.00010 0.00060 0.00050 -0.89120 D36 1.23922 0.00000 -0.00012 0.00044 0.00032 1.23955 D37 -2.96721 0.00000 -0.00011 0.00043 0.00032 -2.96690 D38 -0.27633 0.00001 0.00002 0.00067 0.00069 -0.27564 D39 2.83100 0.00001 0.00005 0.00069 0.00074 2.83174 D40 -2.33539 0.00001 -0.00001 0.00069 0.00068 -2.33471 D41 0.77194 0.00001 0.00002 0.00071 0.00073 0.77267 D42 1.79738 0.00001 0.00000 0.00065 0.00066 1.79804 D43 -1.37847 0.00000 0.00003 0.00067 0.00070 -1.37777 D44 2.86982 0.00002 -0.00004 0.00193 0.00189 2.87171 D45 0.75847 0.00001 -0.00004 0.00188 0.00185 0.76032 D46 -1.38403 0.00001 -0.00002 0.00188 0.00186 -1.38218 D47 2.09471 -0.00002 -0.00025 -0.00065 -0.00090 2.09381 D48 -2.10253 -0.00001 -0.00021 -0.00020 -0.00041 -2.10294 D49 -0.00676 0.00000 -0.00026 -0.00046 -0.00072 -0.00748 D50 -0.33816 0.00005 -0.00053 0.00016 -0.00037 -0.33854 D51 2.81630 0.00001 -0.00003 -0.00017 -0.00020 2.81610 D52 -0.59095 0.00002 0.00021 0.00051 0.00072 -0.59023 D53 1.55849 0.00002 0.00022 0.00063 0.00085 1.55934 D54 -2.64791 0.00002 0.00022 0.00055 0.00077 -2.64715 D55 -3.10925 0.00003 0.00006 0.00113 0.00119 -3.10806 D56 1.10916 0.00000 0.00004 0.00095 0.00099 1.11015 D57 -1.00461 -0.00001 0.00006 0.00088 0.00095 -1.00366 D58 1.07378 0.00003 0.00006 0.00101 0.00107 1.07485 D59 -0.99100 0.00000 0.00004 0.00083 0.00087 -0.99013 D60 -3.10477 -0.00001 0.00006 0.00076 0.00082 -3.10395 D61 -1.06728 0.00002 0.00005 0.00094 0.00099 -1.06628 D62 -3.13205 0.00000 0.00004 0.00076 0.00079 -3.13126 D63 1.03736 -0.00001 0.00006 0.00069 0.00075 1.03811 D64 1.05147 0.00003 0.00001 -0.00013 -0.00012 1.05135 D65 -1.04207 0.00002 0.00001 -0.00010 -0.00008 -1.04215 D66 -3.06750 -0.00003 0.00001 -0.00041 -0.00040 -3.06790 D67 2.71742 0.00002 -0.00031 -0.00109 -0.00140 2.71603 D68 -0.48385 -0.00003 0.00003 -0.00379 -0.00376 -0.48761 D69 -1.49900 0.00001 -0.00031 -0.00143 -0.00174 -1.50074 D70 1.58292 -0.00005 0.00003 -0.00413 -0.00410 1.57882 D71 0.55954 0.00003 -0.00030 -0.00113 -0.00143 0.55811 D72 -2.64173 -0.00002 0.00004 -0.00383 -0.00379 -2.64553 D73 2.97562 0.00000 0.00003 0.00023 0.00026 2.97588 D74 0.93224 -0.00001 0.00002 0.00020 0.00021 0.93245 D75 -1.18608 -0.00003 0.00003 0.00012 0.00014 -1.18594 D76 0.94636 0.00001 0.00001 0.00038 0.00039 0.94675 D77 -1.09702 0.00000 0.00000 0.00034 0.00034 -1.09668 D78 3.06785 -0.00001 0.00001 0.00027 0.00027 3.06812 D79 -1.21561 0.00003 0.00004 0.00026 0.00031 -1.21530 D80 3.02419 0.00002 0.00003 0.00023 0.00026 3.02445 D81 0.90588 0.00000 0.00004 0.00015 0.00019 0.90607 D82 -1.02820 -0.00002 -0.00005 -0.00048 -0.00053 -1.02872 D83 -3.11770 -0.00001 -0.00006 -0.00020 -0.00026 -3.11796 D84 1.09231 0.00001 -0.00007 -0.00016 -0.00022 1.09209 D85 -2.77377 -0.00005 0.00008 -0.00004 0.00003 -2.77373 D86 -0.67373 -0.00003 0.00008 -0.00011 -0.00003 -0.67376 D87 1.34637 -0.00004 0.00009 -0.00010 -0.00002 1.34635 D88 -0.89800 0.00001 0.00005 0.00041 0.00046 -0.89754 D89 1.16949 0.00000 0.00008 0.00047 0.00055 1.17004 D90 -3.07904 0.00000 0.00008 0.00052 0.00059 -3.07845 D91 1.12467 0.00000 0.00006 0.00034 0.00039 1.12507 D92 -3.09102 -0.00001 0.00008 0.00039 0.00048 -3.09054 D93 -1.05637 -0.00001 0.00008 0.00044 0.00052 -1.05584 D94 -3.05466 0.00000 0.00006 0.00052 0.00058 -3.05408 D95 -0.98717 -0.00001 0.00009 0.00058 0.00067 -0.98650 D96 1.04748 -0.00001 0.00009 0.00062 0.00071 1.04819 D97 0.56670 0.00003 0.00006 0.00415 0.00421 0.57091 D98 2.70238 0.00004 0.00003 0.00415 0.00418 2.70655 D99 -1.50557 0.00004 0.00006 0.00425 0.00431 -1.50126 D100 -1.14885 -0.00001 -0.00009 -0.00123 -0.00132 -1.15017 D101 0.92639 -0.00003 -0.00005 -0.00096 -0.00101 0.92539 D102 3.03780 -0.00002 -0.00005 -0.00089 -0.00095 3.03685 D103 3.07819 0.00000 -0.00011 -0.00136 -0.00147 3.07672 D104 -1.12976 -0.00002 -0.00008 -0.00108 -0.00116 -1.13091 D105 0.98165 0.00000 -0.00008 -0.00102 -0.00110 0.98055 D106 1.04442 0.00000 -0.00010 -0.00122 -0.00132 1.04310 D107 3.11966 -0.00001 -0.00006 -0.00095 -0.00101 3.11865 D108 -1.05212 0.00000 -0.00007 -0.00088 -0.00095 -1.05307 D109 1.36214 0.00000 -0.00001 -0.00033 -0.00034 1.36180 D110 -0.80245 -0.00001 -0.00001 -0.00039 -0.00040 -0.80285 D111 -2.86704 0.00000 0.00000 -0.00025 -0.00025 -2.86729 D112 2.31778 -0.00002 -0.00020 -0.00224 -0.00243 2.31534 D113 -1.87032 -0.00001 -0.00022 -0.00224 -0.00246 -1.87278 D114 0.24619 -0.00004 -0.00021 -0.00247 -0.00267 0.24352 D115 3.10214 -0.00003 0.00017 -0.00144 -0.00127 3.10087 D116 0.02122 0.00003 -0.00017 0.00132 0.00115 0.02236 D117 -1.06973 0.00000 0.00003 0.00003 0.00005 -1.06968 D118 1.03763 0.00000 0.00003 0.00002 0.00005 1.03768 D119 3.12490 0.00000 0.00003 0.00003 0.00005 3.12495 D120 -2.60951 -0.00003 0.00001 -0.00078 -0.00077 -2.61028 D121 1.57149 -0.00001 0.00003 -0.00064 -0.00061 1.57089 D122 -0.51991 0.00000 0.00001 -0.00055 -0.00055 -0.52046 D123 1.58373 -0.00002 0.00006 -0.00061 -0.00055 1.58318 D124 -0.51845 0.00000 0.00008 -0.00047 -0.00039 -0.51884 D125 -2.60986 0.00000 0.00006 -0.00039 -0.00033 -2.61019 D126 -0.55153 -0.00003 0.00008 -0.00046 -0.00038 -0.55191 D127 -2.65372 -0.00002 0.00011 -0.00032 -0.00022 -2.65393 D128 1.53806 -0.00001 0.00008 -0.00024 -0.00016 1.53791 D129 1.25195 -0.00002 0.00011 0.00042 0.00052 1.25247 D130 -0.83209 -0.00001 0.00013 0.00053 0.00065 -0.83143 D131 -2.91425 0.00001 0.00003 0.00035 0.00038 -2.91387 D132 2.11189 -0.00001 -0.00014 0.00074 0.00060 2.11249 D133 -1.02261 0.00000 -0.00037 0.00037 0.00000 -1.02262 D134 -2.10385 -0.00001 -0.00010 0.00096 0.00086 -2.10299 D135 1.04483 0.00000 -0.00033 0.00059 0.00026 1.04509 D136 -0.00692 -0.00001 -0.00006 0.00099 0.00093 -0.00599 D137 -3.14143 0.00000 -0.00029 0.00062 0.00033 -3.14110 D138 1.59907 -0.00001 0.00021 0.00013 0.00033 1.59940 D139 -0.45546 0.00000 0.00022 0.00018 0.00040 -0.45506 D140 -2.59721 0.00000 0.00019 0.00021 0.00040 -2.59681 D141 -0.42844 0.00000 0.00022 0.00035 0.00057 -0.42788 D142 -2.48297 0.00000 0.00023 0.00041 0.00064 -2.48233 D143 1.65847 0.00001 0.00020 0.00043 0.00063 1.65910 D144 -2.55737 -0.00001 0.00022 0.00032 0.00055 -2.55682 D145 1.67129 -0.00001 0.00023 0.00038 0.00062 1.67191 D146 -0.47046 0.00000 0.00021 0.00041 0.00061 -0.46985 D147 -0.72018 0.00001 -0.00026 -0.00035 -0.00061 -0.72079 D148 -2.81709 -0.00001 -0.00026 -0.00027 -0.00053 -2.81762 D149 1.39111 -0.00003 -0.00027 -0.00030 -0.00057 1.39054 D150 -2.43425 -0.00003 -0.00014 -0.00225 -0.00239 -2.43664 D151 -0.30536 -0.00005 -0.00012 -0.00211 -0.00223 -0.30759 D152 1.69894 -0.00005 -0.00012 -0.00229 -0.00241 1.69653 D153 1.08157 0.00000 -0.00004 -0.00041 -0.00045 1.08112 D154 -3.10731 -0.00001 -0.00007 -0.00056 -0.00063 -3.10794 D155 -1.07874 -0.00001 -0.00006 -0.00073 -0.00080 -1.07954 D156 3.12331 0.00000 -0.00004 -0.00043 -0.00048 3.12283 D157 -1.06558 -0.00001 -0.00007 -0.00058 -0.00066 -1.06623 D158 0.96299 -0.00001 -0.00007 -0.00076 -0.00083 0.96216 D159 -1.05291 0.00002 -0.00001 -0.00045 -0.00046 -1.05337 D160 1.04139 0.00002 -0.00004 -0.00060 -0.00064 1.04076 D161 3.06996 0.00001 -0.00004 -0.00078 -0.00081 3.06915 D162 1.09825 -0.00001 -0.00002 -0.00096 -0.00098 1.09727 D163 -3.08844 -0.00002 -0.00004 -0.00093 -0.00097 -3.08941 D164 -1.00801 0.00000 -0.00003 -0.00096 -0.00099 -1.00900 D165 -2.66111 -0.00002 -0.00005 0.00042 0.00038 -2.66074 D166 -0.58568 0.00000 -0.00010 0.00046 0.00036 -0.58532 D167 1.49711 -0.00001 -0.00006 0.00051 0.00045 1.49756 D168 1.52313 -0.00001 0.00001 0.00050 0.00051 1.52363 D169 -2.68462 0.00000 -0.00004 0.00053 0.00049 -2.68413 D170 -0.60184 0.00000 -0.00001 0.00059 0.00058 -0.60125 D171 -0.52903 -0.00001 0.00002 0.00065 0.00067 -0.52836 D172 1.54641 0.00000 -0.00004 0.00069 0.00065 1.54706 D173 -2.65399 0.00000 0.00000 0.00074 0.00075 -2.65325 D174 1.50544 0.00000 -0.00049 0.00022 -0.00028 1.50516 D175 -0.63106 -0.00001 -0.00054 -0.00014 -0.00068 -0.63174 D176 -2.71284 0.00000 -0.00052 0.00007 -0.00046 -2.71330 D177 2.72752 -0.00005 -0.00029 0.00000 -0.00029 2.72723 D178 -1.47147 -0.00005 -0.00017 0.00014 -0.00003 -1.47151 D179 0.64835 -0.00005 -0.00023 0.00013 -0.00010 0.64825 D180 -3.02752 0.00000 -0.00006 0.00010 0.00004 -3.02748 D181 0.10665 -0.00001 0.00018 0.00049 0.00067 0.10732 D182 -0.97779 -0.00001 0.00023 0.00128 0.00151 -0.97628 D183 1.13737 0.00000 0.00018 0.00137 0.00155 1.13892 D184 -3.06733 0.00000 0.00020 0.00130 0.00150 -3.06584 D185 -2.57189 -0.00002 0.00017 -0.00081 -0.00064 -2.57253 D186 1.59348 0.00001 0.00011 -0.00094 -0.00083 1.59265 D187 -0.49556 -0.00001 0.00011 -0.00095 -0.00084 -0.49641 D188 1.69057 -0.00004 0.00013 -0.00117 -0.00103 1.68953 D189 -0.42725 -0.00001 0.00008 -0.00130 -0.00123 -0.42847 D190 -2.51629 -0.00003 0.00007 -0.00130 -0.00124 -2.51753 D191 -0.51439 -0.00001 0.00016 -0.00095 -0.00078 -0.51517 D192 -2.63220 0.00002 0.00011 -0.00108 -0.00098 -2.63318 D193 1.56194 0.00000 0.00010 -0.00109 -0.00099 1.56095 D194 -0.68531 0.00000 0.00007 0.00140 0.00147 -0.68384 D195 -2.73753 -0.00001 0.00004 0.00129 0.00133 -2.73620 D196 1.54684 -0.00003 0.00004 0.00093 0.00097 1.54781 D197 2.46670 0.00002 -0.00052 0.00098 0.00046 2.46716 D198 -0.70359 -0.00002 -0.00057 0.00058 0.00001 -0.70359 D199 -1.74597 0.00000 -0.00054 0.00069 0.00015 -1.74581 D200 1.36693 -0.00004 -0.00059 0.00029 -0.00030 1.36663 D201 0.23295 0.00001 -0.00055 0.00114 0.00060 0.23355 D202 -2.93734 -0.00003 -0.00060 0.00074 0.00015 -2.93719 D203 1.59932 -0.00001 -0.00043 -0.00185 -0.00228 1.59704 D204 -0.49671 0.00000 -0.00045 -0.00162 -0.00207 -0.49878 D205 -2.56869 -0.00003 -0.00039 -0.00182 -0.00221 -2.57090 D206 -0.46341 0.00000 -0.00037 -0.00180 -0.00217 -0.46558 D207 -2.55944 0.00002 -0.00038 -0.00158 -0.00196 -2.56140 D208 1.65176 -0.00001 -0.00032 -0.00177 -0.00210 1.64966 D209 -2.56792 -0.00003 -0.00040 -0.00205 -0.00244 -2.57036 D210 1.61924 -0.00001 -0.00041 -0.00182 -0.00224 1.61701 D211 -0.45274 -0.00004 -0.00035 -0.00202 -0.00237 -0.45511 D212 1.17586 -0.00003 0.00006 0.00027 0.00033 1.17618 D213 -0.91203 -0.00002 0.00012 0.00024 0.00036 -0.91167 D214 -2.95099 0.00004 0.00010 0.00048 0.00059 -2.95041 D215 0.56387 0.00003 -0.00023 0.00067 0.00044 0.56431 D216 2.69876 0.00003 -0.00023 0.00061 0.00039 2.69915 D217 -1.54975 -0.00001 -0.00025 0.00046 0.00021 -1.54955 D218 -0.60190 0.00001 0.00052 0.00177 0.00229 -0.59961 D219 1.43142 0.00000 0.00054 0.00153 0.00207 1.43349 D220 -2.84300 0.00001 0.00056 0.00172 0.00228 -2.84073 D221 1.48487 0.00000 0.00057 0.00166 0.00222 1.48710 D222 -2.76499 -0.00001 0.00059 0.00141 0.00200 -2.76299 D223 -0.75623 0.00001 0.00061 0.00160 0.00221 -0.75402 D224 -2.68308 -0.00001 0.00057 0.00174 0.00230 -2.68077 D225 -0.64975 -0.00002 0.00059 0.00149 0.00208 -0.64767 D226 1.35901 0.00000 0.00061 0.00168 0.00229 1.36129 D227 -3.00429 0.00001 0.00018 -0.00238 -0.00220 -3.00649 D228 -0.87854 0.00001 0.00024 -0.00237 -0.00213 -0.88067 D229 1.22732 -0.00001 0.00023 -0.00249 -0.00226 1.22507 D230 -1.01641 0.00000 -0.00048 -0.00031 -0.00079 -1.01720 D231 1.07016 -0.00001 -0.00041 -0.00025 -0.00066 1.06950 D232 -3.12897 0.00000 -0.00041 -0.00027 -0.00068 -3.12965 D233 -3.04555 0.00000 -0.00052 -0.00019 -0.00071 -3.04626 D234 -0.95898 -0.00001 -0.00045 -0.00013 -0.00059 -0.95956 D235 1.12508 0.00000 -0.00045 -0.00015 -0.00061 1.12447 D236 1.19668 -0.00004 -0.00050 -0.00026 -0.00076 1.19592 D237 -2.99994 -0.00004 -0.00043 -0.00020 -0.00063 -3.00057 D238 -0.91588 -0.00003 -0.00043 -0.00022 -0.00065 -0.91653 D239 1.10037 -0.00004 0.00008 -0.00098 -0.00090 1.09947 D240 -1.10800 -0.00001 0.00002 -0.00107 -0.00105 -1.10905 D241 3.12011 -0.00002 0.00008 -0.00091 -0.00083 3.11928 D242 -0.01708 -0.00002 -0.00018 0.00101 0.00084 -0.01624 D243 -3.13026 0.00002 -0.00012 0.00142 0.00129 -3.12897 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.020868 0.001800 NO RMS Displacement 0.004128 0.001200 NO Predicted change in Energy=-1.430195D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 16:22:09 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 -7.386168 0.833412 0.721577 2 6 0 -5.545373 -0.111326 -0.494263 3 6 0 -6.419331 -0.042319 -1.746962 4 6 0 -7.850268 -0.457667 -1.361808 5 6 0 -8.271404 0.237311 -0.094569 6 1 0 -6.031221 -0.753430 -2.480083 7 1 0 -8.513388 -0.154873 -2.185298 8 1 0 -9.321656 0.297098 0.171311 9 1 0 -5.617585 -1.102227 -0.032965 10 8 0 -6.036908 0.868038 0.480569 11 8 0 -4.244875 0.239438 -0.796497 12 8 0 -6.388199 1.232954 -2.355738 13 1 0 -6.576841 1.895529 -1.671231 14 8 0 -7.838773 -1.885115 -1.229868 15 1 0 -8.642687 -2.151022 -0.756466 16 6 0 -7.855709 1.587203 1.942689 17 8 0 -7.064255 1.671537 3.027076 18 8 0 -8.938612 2.129211 1.945879 19 6 0 -5.965047 0.775541 3.284875 20 1 0 -6.179592 -0.232991 2.918591 21 1 0 -5.044260 1.153174 2.837625 22 1 0 -5.875139 0.749630 4.372764 23 6 0 -2.207333 -1.056314 -0.611715 24 6 0 -0.866765 0.777889 -1.277549 25 6 0 -1.765305 1.797055 -0.546638 26 6 0 -2.500445 1.118209 0.620681 27 6 0 -3.206650 -0.156007 0.121777 28 1 0 -1.436314 -1.382727 0.103673 29 1 0 -2.515994 2.128515 -1.279679 30 1 0 -1.752635 0.838172 1.370202 31 1 0 -3.640838 -0.698051 0.967545 32 1 0 -0.473557 1.210887 -2.205924 33 8 0 -1.584750 -0.362273 -1.692694 34 8 0 0.202491 0.446805 -0.416689 35 8 0 -1.029704 2.898251 -0.045180 36 1 0 -0.284406 3.083919 -0.643154 37 8 0 -3.401980 1.986693 1.277333 38 1 0 -4.200916 2.048993 0.724212 39 6 0 -2.868872 -2.325134 -1.136088 40 8 0 -2.214393 -2.852805 -2.176164 41 8 0 -3.843274 -2.827012 -0.612411 42 6 0 -2.759715 -4.084800 -2.686494 43 1 0 -2.736348 -4.859679 -1.916066 44 1 0 -3.791342 -3.936630 -3.014637 45 1 0 -2.121957 -4.355833 -3.527556 46 6 0 2.600189 0.652401 -0.454837 47 6 0 3.729994 -1.272682 0.356106 48 6 0 2.961048 -2.042664 -0.753994 49 6 0 1.486460 -1.614624 -0.725996 50 6 0 1.369224 -0.094192 -1.029487 51 1 0 3.384609 0.683417 -1.218541 52 1 0 3.022294 -3.113696 -0.518548 53 1 0 0.927947 -2.174722 -1.479828 54 1 0 1.337636 0.061302 -2.111607 55 1 0 3.743136 -1.841842 1.289239 56 8 0 3.088340 -0.041118 0.703856 57 8 0 5.035747 -1.028341 -0.095900 58 8 0 3.468046 -1.774375 -2.045048 59 1 0 4.388232 -2.095538 -2.059717 60 8 0 0.914799 -1.959456 0.532781 61 1 0 1.097946 -1.227304 1.144301 62 6 0 2.213650 2.085139 -0.117879 63 8 0 2.395622 2.399932 1.162513 64 8 0 1.776197 2.836020 -0.970087 65 6 0 1.906717 3.701799 1.566910 66 1 0 2.350272 4.483528 0.946657 67 1 0 0.818521 3.718521 1.474183 68 1 0 2.211585 3.809550 2.607317 69 6 0 7.408438 -1.463410 0.079146 70 6 0 7.423341 0.893616 -0.452817 71 6 0 6.592083 1.302074 0.782433 72 6 0 6.291578 0.092647 1.686329 73 6 0 6.097025 -1.179745 0.849415 74 1 0 8.029457 -2.120932 0.698552 75 1 0 5.643936 1.734450 0.431837 76 1 0 7.177313 -0.063419 2.312684 77 1 0 5.872294 -2.026580 1.507912 78 1 0 6.759379 0.642498 -1.288198 79 8 0 8.205257 -0.294584 -0.131796 80 8 0 8.285829 1.875034 -0.871386 81 1 0 8.567163 2.360470 -0.073021 82 8 0 7.342429 2.281155 1.490782 83 1 0 6.883073 2.449499 2.329303 84 8 0 5.230304 0.368967 2.580526 85 1 0 4.421550 0.535201 2.054323 86 6 0 7.178201 -2.201060 -1.260885 87 8 0 7.979454 -1.775161 -2.244739 88 8 0 6.377720 -3.097262 -1.406337 89 1 0 8.534146 -1.056346 -1.866640 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1303457 0.0232199 0.0211791 Leave Link 202 at Sat Mar 29 16:22:09 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 7770.2439771144 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 Sat Mar 29 16:22:09 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= 1.00D-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= 704 704 704 704 704 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 16:22:12 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 Sat Mar 29 16:22:12 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= -0.000115 -0.000717 0.000576 Rot= 1.000000 0.000019 0.000002 -0.000003 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= -2856.87376361417 Leave Link 401 at Sat Mar 29 16:22:17 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= -2856.97503010344 DIIS: error= 1.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97503010344 IErMin= 1 ErrMin= 1.29D-04 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-05 BMatP= 5.42D-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= 1.386 Goal= None Shift= 0.000 RMSDP=2.72D-05 MaxDP=1.35D-03 OVMax= 1.02D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.72D-05 CP: 1.00D+00 E= -2856.97509696252 Delta-E= -0.000066859076 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97509696252 IErMin= 2 ErrMin= 1.44D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-07 BMatP= 5.42D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.519D-01 0.105D+01 Coeff: -0.519D-01 0.105D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=1.63D-04 DE=-6.69D-05 OVMax= 1.88D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.97509706470 Delta-E= -0.000000102185 Rises=F Damp=F DIIS: error= 7.06D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97509706470 IErMin= 1 ErrMin= 7.06D-05 ErrMax= 7.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-06 BMatP= 8.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=1.63D-04 DE=-1.02D-07 OVMax= 2.99D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.38D-05 CP: 1.00D+00 E= -2856.97510219948 Delta-E= -0.000005134772 Rises=F Damp=F DIIS: error= 4.82D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97510219948 IErMin= 2 ErrMin= 4.82D-05 ErrMax= 4.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-06 BMatP= 8.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D+00 0.664D+00 Coeff: 0.336D+00 0.664D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.55D-06 MaxDP=3.58D-04 DE=-5.13D-06 OVMax= 3.18D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.54D-06 CP: 1.00D+00 9.90D-01 E= -2856.97510267057 Delta-E= -0.000000471096 Rises=F Damp=F DIIS: error= 4.16D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97510267057 IErMin= 3 ErrMin= 4.16D-05 ErrMax= 4.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-06 BMatP= 3.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-02 0.474D+00 0.525D+00 Coeff: 0.160D-02 0.474D+00 0.525D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=1.55D-04 DE=-4.71D-07 OVMax= 2.30D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.92D-07 CP: 1.00D+00 1.00D+00 5.50D-01 E= -2856.97510459657 Delta-E= -0.000001925993 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97510459657 IErMin= 4 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 2.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-02 0.307D+00 0.355D+00 0.344D+00 Coeff: -0.559D-02 0.307D+00 0.355D+00 0.344D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.72D-07 MaxDP=3.74D-05 DE=-1.93D-06 OVMax= 6.21D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 1.00D+00 5.51D-01 4.21D-01 E= -2856.97510469079 Delta-E= -0.000000094227 Rises=F Damp=F DIIS: error= 8.01D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97510469079 IErMin= 5 ErrMin= 8.01D-07 ErrMax= 8.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-02 0.126D+00 0.147D+00 0.165D+00 0.565D+00 Coeff: -0.273D-02 0.126D+00 0.147D+00 0.165D+00 0.565D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.77D-08 MaxDP=4.51D-06 DE=-9.42D-08 OVMax= 7.85D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.84D-08 CP: 1.00D+00 1.00D+00 5.49D-01 4.23D-01 7.84D-01 E= -2856.97510469163 Delta-E= -0.000000000840 Rises=F Damp=F DIIS: error= 3.17D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97510469163 IErMin= 6 ErrMin= 3.17D-07 ErrMax= 3.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.787D-03 0.313D-01 0.367D-01 0.466D-01 0.308D+00 0.579D+00 Coeff: -0.787D-03 0.313D-01 0.367D-01 0.466D-01 0.308D+00 0.579D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=2.18D-06 DE=-8.40D-10 OVMax= 3.31D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.50D-08 CP: 1.00D+00 1.00D+00 5.50D-01 4.26D-01 8.30D-01 CP: 7.95D-01 E= -2856.97510469156 Delta-E= 0.000000000073 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.97510469163 IErMin= 7 ErrMin= 1.56D-07 ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-11 BMatP= 2.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03 0.188D-02 0.241D-02 0.566D-02 0.109D+00 0.346D+00 Coeff-Com: 0.534D+00 Coeff: -0.117D-03 0.188D-02 0.241D-02 0.566D-02 0.109D+00 0.346D+00 Coeff: 0.534D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.69D-09 MaxDP=1.00D-06 DE= 7.28D-11 OVMax= 1.54D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.72D-09 CP: 1.00D+00 1.00D+00 5.50D-01 4.27D-01 8.40D-01 CP: 8.17D-01 6.19D-01 E= -2856.97510469223 Delta-E= -0.000000000671 Rises=F Damp=F DIIS: error= 7.99D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.97510469223 IErMin= 8 ErrMin= 7.99D-08 ErrMax= 7.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-12 BMatP= 3.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-04-0.238D-02-0.266D-02-0.169D-02 0.354D-01 0.157D+00 Coeff-Com: 0.343D+00 0.472D+00 Coeff: 0.134D-04-0.238D-02-0.266D-02-0.169D-02 0.354D-01 0.157D+00 Coeff: 0.343D+00 0.472D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.83D-09 MaxDP=3.48D-07 DE=-6.71D-10 OVMax= 5.36D-07 SCF Done: E(RB3LYP) = -2856.97510469 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0086 KE= 2.832506453811D+03 PE=-2.223265109339D+04 EE= 8.772925557769D+03 Leave Link 502 at Sat Mar 29 16:25:14 2014, MaxMem= 1048576000 cpu: 1407.6 (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 Sat Mar 29 16:25:15 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 Sat Mar 29 16:25:15 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 Sat Mar 29 16:26:10 2014, MaxMem= 1048576000 cpu: 439.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.87223147D+00-1.10042538D+00 9.74489025D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018161 -0.000012056 0.000040379 2 6 0.000034562 -0.000008523 -0.000037820 3 6 0.000006979 -0.000005926 0.000002075 4 6 -0.000023323 0.000003028 -0.000000681 5 6 0.000015914 0.000007365 -0.000007495 6 1 -0.000007832 0.000010094 0.000004596 7 1 0.000005134 0.000003549 0.000004339 8 1 0.000003397 -0.000011434 -0.000001684 9 1 0.000000285 0.000006396 0.000005208 10 8 -0.000026982 0.000002542 0.000030348 11 8 -0.000000372 -0.000038459 -0.000012020 12 8 -0.000006177 -0.000000732 -0.000006382 13 1 0.000006064 -0.000003987 -0.000000672 14 8 0.000014658 -0.000003535 0.000014488 15 1 -0.000012795 -0.000003455 -0.000012639 16 6 0.000015631 0.000081768 -0.000000351 17 8 0.000006494 -0.000018338 -0.000043586 18 8 -0.000014211 -0.000043382 0.000004364 19 6 -0.000006491 0.000007656 0.000006900 20 1 -0.000003078 -0.000000115 -0.000012205 21 1 -0.000007210 -0.000008898 0.000002599 22 1 -0.000003202 -0.000004916 -0.000010671 23 6 0.000008890 0.000046978 -0.000069646 24 6 0.000035876 0.000111087 -0.000024336 25 6 0.000007243 -0.000030251 0.000004536 26 6 -0.000008361 0.000064443 0.000004288 27 6 -0.000023752 0.000011861 0.000040961 28 1 -0.000011828 -0.000002071 0.000002442 29 1 0.000006595 -0.000019748 -0.000026379 30 1 0.000001550 -0.000003252 -0.000006958 31 1 0.000005439 -0.000004017 -0.000013691 32 1 -0.000008744 -0.000002366 0.000011952 33 8 -0.000048547 -0.000048437 0.000024088 34 8 -0.000004524 -0.000042516 0.000029868 35 8 0.000015629 -0.000071633 0.000038462 36 1 -0.000038034 0.000032367 -0.000027238 37 8 0.000050832 0.000011135 -0.000021292 38 1 -0.000003495 -0.000007987 0.000010316 39 6 0.000106031 -0.000125181 0.000067443 40 8 -0.000040313 0.000044436 -0.000015342 41 8 -0.000033790 0.000050875 -0.000015773 42 6 0.000001473 -0.000001446 -0.000006870 43 1 -0.000000302 0.000006044 -0.000002267 44 1 0.000007224 -0.000006000 0.000002983 45 1 -0.000006675 0.000000204 0.000007885 46 6 -0.000056252 -0.000090444 0.000011867 47 6 0.000053529 -0.000044686 -0.000028603 48 6 0.000022396 0.000017738 0.000004367 49 6 -0.000024287 -0.000027290 0.000037489 50 6 0.000022151 -0.000010800 -0.000009862 51 1 -0.000001974 0.000016185 -0.000002119 52 1 -0.000000123 0.000012696 0.000011032 53 1 0.000005629 0.000003008 0.000001954 54 1 0.000002968 -0.000010251 -0.000000081 55 1 0.000001197 -0.000013816 -0.000005581 56 8 -0.000071337 0.000080487 -0.000024720 57 8 -0.000044786 0.000011794 -0.000000663 58 8 0.000024027 0.000020152 -0.000002313 59 1 -0.000012835 0.000009521 0.000007681 60 8 0.000023511 0.000053855 -0.000027243 61 1 -0.000010503 -0.000016357 0.000013334 62 6 0.000122651 0.000067638 0.000069986 63 8 -0.000040013 -0.000035649 -0.000106410 64 8 -0.000038946 -0.000004204 0.000004956 65 6 -0.000023133 0.000053735 0.000016085 66 1 0.000012693 -0.000014344 0.000009981 67 1 0.000018356 -0.000009039 0.000004901 68 1 -0.000006577 0.000000085 -0.000007336 69 6 -0.000033369 -0.000008265 -0.000024500 70 6 0.000035149 -0.000078516 -0.000044953 71 6 -0.000002607 0.000054471 0.000082234 72 6 -0.000042356 0.000004508 0.000056917 73 6 0.000004599 -0.000018263 -0.000003289 74 1 0.000000988 0.000012066 0.000006816 75 1 -0.000003979 0.000005356 -0.000009400 76 1 0.000005886 0.000010167 -0.000015075 77 1 -0.000007188 0.000013632 -0.000003466 78 1 0.000018544 -0.000006246 0.000006226 79 8 0.000017973 -0.000025085 0.000012749 80 8 -0.000019194 0.000044855 -0.000066383 81 1 0.000039812 0.000006293 0.000027776 82 8 -0.000025803 -0.000048225 -0.000031697 83 1 -0.000013545 -0.000027290 -0.000022868 84 8 0.000074787 0.000003230 0.000009543 85 1 -0.000015866 -0.000027995 0.000008581 86 6 -0.000051769 -0.000014781 0.000033592 87 8 0.000059892 0.000027279 0.000047079 88 8 0.000023026 -0.000009891 0.000001875 89 1 -0.000041020 0.000039518 -0.000034978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125181 RMS 0.000031670 Leave Link 716 at Sat Mar 29 16:26:10 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 0.000118616 RMS 0.000023047 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 = .23047D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 DE= -1.09D-06 DEPred=-1.43D-06 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 1.1554D+00 5.7226D-02 Trust test= 7.60D-01 RLast= 1.91D-02 DXMaxT set to 6.87D-01 ITU= 1 1 0 1 1 0 1 1 1 -1 -1 1 1 1 1 1 1 0 0 0 ITU= 0 -1 1 0 -1 0 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00113 0.00118 0.00344 0.00410 0.00529 Eigenvalues --- 0.00553 0.00571 0.00641 0.00711 0.00738 Eigenvalues --- 0.00812 0.00913 0.01001 0.01014 0.01147 Eigenvalues --- 0.01176 0.01278 0.01294 0.01362 0.01390 Eigenvalues --- 0.01402 0.01440 0.01490 0.01523 0.01552 Eigenvalues --- 0.01569 0.01594 0.01730 0.01802 0.01896 Eigenvalues --- 0.02035 0.02107 0.02209 0.02277 0.02300 Eigenvalues --- 0.02515 0.02865 0.02961 0.03026 0.03158 Eigenvalues --- 0.03343 0.03443 0.03735 0.03776 0.03949 Eigenvalues --- 0.04061 0.04112 0.04293 0.04415 0.04430 Eigenvalues --- 0.04511 0.04664 0.04754 0.04759 0.04832 Eigenvalues --- 0.04856 0.04910 0.04948 0.04968 0.05087 Eigenvalues --- 0.05186 0.05287 0.05349 0.05426 0.05504 Eigenvalues --- 0.05566 0.05692 0.05738 0.05787 0.05883 Eigenvalues --- 0.05931 0.06117 0.06226 0.06373 0.06446 Eigenvalues --- 0.06610 0.06707 0.06749 0.06769 0.06812 Eigenvalues --- 0.06939 0.06983 0.07137 0.07284 0.07334 Eigenvalues --- 0.07336 0.07476 0.07506 0.07689 0.07946 Eigenvalues --- 0.08179 0.08573 0.08819 0.08973 0.09448 Eigenvalues --- 0.09609 0.09763 0.09871 0.10161 0.10235 Eigenvalues --- 0.10356 0.10652 0.10690 0.10815 0.10854 Eigenvalues --- 0.11644 0.11806 0.12130 0.12230 0.12876 Eigenvalues --- 0.13303 0.14739 0.15226 0.15627 0.15790 Eigenvalues --- 0.15892 0.15920 0.15953 0.15999 0.16000 Eigenvalues --- 0.16002 0.16005 0.16007 0.16010 0.16014 Eigenvalues --- 0.16026 0.16048 0.16102 0.16156 0.16188 Eigenvalues --- 0.16355 0.16620 0.16636 0.16807 0.17192 Eigenvalues --- 0.17361 0.17770 0.18075 0.18686 0.18781 Eigenvalues --- 0.18988 0.19488 0.19532 0.19918 0.19980 Eigenvalues --- 0.20396 0.20837 0.21300 0.21456 0.21926 Eigenvalues --- 0.22703 0.23286 0.23604 0.24093 0.24286 Eigenvalues --- 0.24655 0.24881 0.24926 0.24997 0.25037 Eigenvalues --- 0.25154 0.25382 0.25585 0.25711 0.26477 Eigenvalues --- 0.26692 0.26720 0.26956 0.27360 0.27536 Eigenvalues --- 0.27564 0.27631 0.27836 0.27985 0.28246 Eigenvalues --- 0.28940 0.29525 0.30256 0.30455 0.30499 Eigenvalues --- 0.30567 0.30618 0.30715 0.30725 0.30763 Eigenvalues --- 0.30788 0.30910 0.30968 0.30983 0.31026 Eigenvalues --- 0.31095 0.31140 0.31157 0.31168 0.31243 Eigenvalues --- 0.31339 0.31491 0.31572 0.31624 0.31718 Eigenvalues --- 0.31780 0.31863 0.31910 0.31918 0.31940 Eigenvalues --- 0.31949 0.32308 0.32664 0.32975 0.33508 Eigenvalues --- 0.34039 0.34709 0.35235 0.36827 0.37418 Eigenvalues --- 0.38331 0.38976 0.39734 0.40534 0.40774 Eigenvalues --- 0.40932 0.41088 0.41235 0.41583 0.42032 Eigenvalues --- 0.42207 0.42359 0.42748 0.42805 0.43042 Eigenvalues --- 0.43538 0.43702 0.43828 0.44110 0.44536 Eigenvalues --- 0.44784 0.45513 0.46603 0.47083 0.49515 Eigenvalues --- 0.52303 0.52530 0.52856 0.53142 0.53146 Eigenvalues --- 0.53450 0.53646 0.53672 0.53736 0.53788 Eigenvalues --- 0.54026 0.54036 0.54381 0.54438 0.54674 Eigenvalues --- 0.60069 0.77316 0.89379 0.89614 0.89943 Eigenvalues --- 0.90447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-6.11029717D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.04D-05 SmlDif= 1.00D-05 RMS Error= 0.7985719567D-04 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.78976 0.52322 -0.13579 -0.18197 0.00479 Iteration 1 RMS(Cart)= 0.00487220 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000843 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 ITry= 1 IFail=0 DXMaxC= 2.44D-02 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53890 -0.00001 0.00000 -0.00003 -0.00003 2.53888 R2 2.59091 0.00002 0.00002 0.00010 0.00013 2.59104 R3 2.85329 -0.00003 0.00000 -0.00005 -0.00005 2.85324 R4 2.88938 0.00001 0.00003 -0.00001 0.00001 2.88939 R5 2.07000 0.00000 -0.00001 0.00003 0.00002 2.07002 R6 2.77157 0.00004 -0.00013 -0.00012 -0.00025 2.77131 R7 2.60870 0.00002 0.00008 0.00010 0.00018 2.60888 R8 2.90824 0.00000 0.00000 0.00002 0.00001 2.90825 R9 2.06471 -0.00001 0.00000 -0.00001 -0.00001 2.06470 R10 2.67107 0.00000 -0.00001 -0.00003 -0.00004 2.67104 R11 2.84480 -0.00002 0.00001 -0.00001 0.00000 2.84481 R12 2.07831 -0.00001 0.00000 0.00000 0.00001 2.07832 R13 2.70907 0.00001 -0.00001 0.00002 0.00001 2.70908 R14 2.05042 0.00000 0.00000 0.00000 -0.00001 2.05041 R15 2.72377 0.00002 0.00004 -0.00001 0.00002 2.72380 R16 1.83522 0.00000 0.00000 0.00000 0.00000 1.83522 R17 1.83322 0.00001 0.00000 0.00001 0.00001 1.83323 R18 2.54195 -0.00005 -0.00002 0.00000 -0.00002 2.54193 R19 2.28841 -0.00001 0.00001 0.00001 0.00002 2.28843 R20 2.72378 -0.00001 0.00005 0.00009 0.00014 2.72392 R21 2.06779 0.00001 -0.00002 0.00002 0.00000 2.06779 R22 2.06187 -0.00001 0.00001 -0.00004 -0.00003 2.06184 R23 2.06340 -0.00001 0.00001 -0.00003 -0.00003 2.06338 R24 2.89517 0.00000 0.00001 0.00002 0.00003 2.89520 R25 2.08110 -0.00001 0.00001 0.00000 0.00000 2.08110 R26 2.69762 -0.00004 0.00004 -0.00012 -0.00008 2.69754 R27 2.87990 0.00000 0.00001 0.00000 0.00001 2.87991 R28 2.91551 -0.00004 0.00008 -0.00002 0.00005 2.91556 R29 2.07352 -0.00001 0.00001 -0.00007 -0.00005 2.07347 R30 2.66432 0.00003 -0.00005 -0.00002 -0.00007 2.66426 R31 2.66847 0.00003 -0.00005 0.00019 0.00014 2.66860 R32 2.90545 -0.00003 -0.00003 -0.00018 -0.00021 2.90524 R33 2.07934 0.00001 -0.00001 0.00003 0.00001 2.07935 R34 2.67595 -0.00004 0.00002 -0.00002 0.00000 2.67595 R35 2.90997 0.00004 -0.00004 0.00015 0.00011 2.91008 R36 2.06959 0.00000 0.00000 0.00000 -0.00001 2.06959 R37 2.67129 -0.00003 0.00004 0.00006 0.00010 2.67139 R38 2.06807 -0.00001 0.00000 -0.00004 -0.00003 2.06803 R39 2.69209 0.00000 0.00001 0.00004 0.00005 2.69214 R40 1.83947 -0.00001 0.00002 -0.00001 0.00000 1.83947 R41 1.84006 0.00000 -0.00001 0.00001 0.00000 1.84006 R42 2.52725 -0.00002 -0.00002 -0.00012 -0.00014 2.52711 R43 2.29551 0.00000 0.00001 0.00003 0.00004 2.29555 R44 2.72253 0.00000 0.00001 0.00001 0.00002 2.72255 R45 2.06538 -0.00001 0.00000 -0.00001 -0.00001 2.06537 R46 2.06481 -0.00001 0.00000 -0.00001 0.00000 2.06481 R47 2.05935 -0.00001 0.00001 -0.00001 -0.00001 2.05934 R48 2.92932 0.00000 0.00005 -0.00025 -0.00020 2.92912 R49 2.06968 0.00000 -0.00001 -0.00001 -0.00002 2.06966 R50 2.71347 -0.00001 0.00009 0.00014 0.00023 2.71370 R51 2.87567 0.00004 -0.00005 -0.00005 -0.00010 2.87557 R52 2.93758 -0.00006 0.00016 -0.00016 0.00001 2.93759 R53 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R54 2.70528 0.00008 -0.00002 0.00016 0.00014 2.70542 R55 2.65169 -0.00003 -0.00003 -0.00013 -0.00016 2.65153 R56 2.90207 -0.00001 -0.00001 0.00000 -0.00002 2.90206 R57 2.07551 -0.00001 0.00001 -0.00001 0.00000 2.07552 R58 2.66970 0.00001 -0.00003 -0.00001 -0.00005 2.66965 R59 2.93824 -0.00003 0.00004 0.00011 0.00015 2.93839 R60 2.06483 -0.00001 0.00000 0.00003 0.00004 2.06487 R61 2.69259 -0.00003 -0.00001 -0.00012 -0.00013 2.69247 R62 2.06678 0.00000 -0.00001 -0.00004 -0.00005 2.06673 R63 2.70095 0.00004 0.00006 0.00007 0.00013 2.70109 R64 1.84198 -0.00002 0.00002 -0.00009 -0.00007 1.84191 R65 1.83561 -0.00001 0.00002 -0.00004 -0.00002 1.83559 R66 2.51526 -0.00008 0.00007 -0.00009 -0.00002 2.51524 R67 2.30007 0.00001 0.00000 0.00003 0.00003 2.30010 R68 2.73679 0.00003 -0.00004 -0.00002 -0.00006 2.73673 R69 2.06366 -0.00001 0.00001 -0.00002 -0.00001 2.06365 R70 2.06409 -0.00002 0.00002 -0.00003 -0.00001 2.06407 R71 2.05885 -0.00001 0.00001 0.00000 0.00000 2.05885 R72 2.92364 -0.00001 0.00007 -0.00017 -0.00009 2.92354 R73 2.07153 0.00000 -0.00001 0.00000 -0.00001 2.07152 R74 2.70275 -0.00003 -0.00003 -0.00002 -0.00005 2.70270 R75 2.92317 -0.00006 0.00010 -0.00015 -0.00005 2.92312 R76 2.91758 0.00007 -0.00018 0.00004 -0.00015 2.91743 R77 2.07162 -0.00001 0.00001 -0.00003 -0.00002 2.07159 R78 2.75555 -0.00004 0.00000 -0.00011 -0.00010 2.75544 R79 2.59262 0.00006 -0.00004 0.00021 0.00017 2.59279 R80 2.90922 0.00001 0.00007 0.00010 0.00017 2.90939 R81 2.07771 0.00001 -0.00001 -0.00002 -0.00003 2.07768 R82 2.68805 -0.00010 0.00007 -0.00019 -0.00012 2.68793 R83 2.90137 0.00000 0.00003 -0.00008 -0.00005 2.90132 R84 2.07113 -0.00001 0.00002 0.00001 0.00003 2.07116 R85 2.67397 -0.00004 -0.00001 -0.00015 -0.00016 2.67381 R86 2.07117 -0.00001 0.00001 0.00000 0.00000 2.07117 R87 1.84399 0.00004 -0.00005 0.00005 0.00001 1.84400 R88 1.83456 -0.00002 -0.00002 -0.00015 -0.00016 1.83440 R89 1.85020 0.00000 0.00001 -0.00001 0.00000 1.85020 R90 2.52924 0.00003 -0.00005 0.00006 0.00001 2.52925 R91 2.28735 -0.00001 0.00001 -0.00005 -0.00005 2.28731 R92 1.85861 -0.00001 0.00002 0.00000 0.00002 1.85863 A1 2.15656 0.00000 0.00000 -0.00013 -0.00013 2.15643 A2 2.10352 0.00000 0.00001 0.00000 0.00001 2.10353 A3 2.02149 0.00000 -0.00001 0.00014 0.00013 2.02161 A4 1.92642 0.00001 -0.00001 0.00012 0.00012 1.92653 A5 1.89954 -0.00002 -0.00001 -0.00006 -0.00007 1.89948 A6 1.92585 -0.00003 -0.00004 -0.00001 -0.00005 1.92580 A7 1.87764 -0.00002 0.00008 -0.00003 0.00005 1.87769 A8 1.96509 -0.00001 0.00001 -0.00012 -0.00011 1.96498 A9 1.86667 0.00005 -0.00002 0.00009 0.00006 1.86674 A10 1.89045 0.00001 -0.00002 -0.00004 -0.00005 1.89040 A11 1.89370 0.00000 0.00002 0.00015 0.00017 1.89387 A12 1.96167 0.00000 -0.00001 -0.00010 -0.00011 1.96156 A13 1.89922 -0.00001 0.00001 -0.00008 -0.00007 1.89915 A14 1.95171 0.00000 0.00000 0.00004 0.00004 1.95175 A15 1.86543 0.00000 0.00001 0.00002 0.00003 1.86546 A16 1.92430 0.00001 -0.00001 0.00008 0.00007 1.92438 A17 1.87436 0.00000 0.00004 -0.00007 -0.00003 1.87433 A18 1.85908 -0.00001 -0.00001 -0.00006 -0.00007 1.85901 A19 1.91190 0.00000 -0.00001 -0.00001 -0.00002 1.91189 A20 1.96541 0.00000 -0.00001 -0.00003 -0.00004 1.96537 A21 1.92611 0.00000 0.00000 0.00008 0.00008 1.92620 A22 2.13160 0.00001 -0.00002 0.00008 0.00006 2.13166 A23 2.05383 0.00000 -0.00001 0.00001 0.00000 2.05383 A24 2.09728 -0.00001 0.00003 -0.00009 -0.00006 2.09722 A25 2.01505 0.00000 -0.00002 -0.00010 -0.00012 2.01494 A26 2.05940 0.00006 0.00007 -0.00016 -0.00009 2.05931 A27 1.88357 0.00000 -0.00002 0.00002 0.00000 1.88357 A28 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A29 2.09473 -0.00008 -0.00002 0.00005 0.00003 2.09476 A30 2.09863 0.00003 0.00001 -0.00006 -0.00005 2.09858 A31 2.08975 0.00005 0.00001 0.00002 0.00003 2.08978 A32 2.15786 -0.00007 -0.00012 0.00003 -0.00009 2.15777 A33 1.94287 -0.00001 0.00001 -0.00013 -0.00012 1.94275 A34 1.93383 0.00001 -0.00005 0.00009 0.00004 1.93387 A35 1.82941 0.00001 -0.00001 -0.00006 -0.00007 1.82934 A36 1.92544 -0.00001 0.00000 0.00008 0.00008 1.92552 A37 1.90475 0.00000 0.00000 0.00006 0.00006 1.90481 A38 1.92530 0.00000 0.00005 -0.00005 0.00000 1.92531 A39 1.89635 0.00001 0.00002 -0.00013 -0.00011 1.89624 A40 1.94047 0.00001 -0.00003 0.00019 0.00016 1.94063 A41 1.95072 -0.00002 0.00006 -0.00044 -0.00039 1.95033 A42 1.90781 0.00000 -0.00001 0.00013 0.00012 1.90793 A43 1.85528 0.00000 -0.00007 0.00003 -0.00004 1.85523 A44 1.91086 0.00001 0.00003 0.00023 0.00026 1.91112 A45 1.92715 0.00000 -0.00006 -0.00006 -0.00012 1.92703 A46 1.95748 -0.00001 0.00004 -0.00018 -0.00013 1.95734 A47 1.88291 0.00002 -0.00004 0.00030 0.00026 1.88317 A48 1.82604 0.00001 0.00007 0.00005 0.00012 1.82616 A49 1.91450 0.00001 -0.00001 0.00002 0.00001 1.91451 A50 1.95574 -0.00004 0.00000 -0.00015 -0.00016 1.95558 A51 1.92462 0.00002 -0.00008 0.00009 0.00001 1.92463 A52 1.85533 -0.00001 0.00004 -0.00014 -0.00011 1.85523 A53 1.95944 0.00001 -0.00004 -0.00006 -0.00009 1.95934 A54 1.88872 0.00001 0.00004 0.00007 0.00011 1.88883 A55 1.89956 -0.00003 0.00005 -0.00018 -0.00012 1.89944 A56 1.93485 0.00001 -0.00001 0.00022 0.00021 1.93506 A57 1.91628 0.00000 -0.00006 0.00013 0.00006 1.91634 A58 1.88180 -0.00001 0.00005 -0.00003 0.00002 1.88182 A59 1.96748 -0.00001 0.00003 0.00004 0.00007 1.96755 A60 1.90000 0.00000 0.00008 -0.00010 -0.00002 1.89998 A61 1.94594 0.00003 -0.00006 -0.00002 -0.00008 1.94585 A62 1.84903 0.00000 -0.00002 -0.00003 -0.00005 1.84898 A63 1.90292 -0.00004 0.00004 -0.00005 0.00000 1.90291 A64 1.88570 0.00004 -0.00013 0.00012 0.00000 1.88570 A65 1.92034 0.00000 0.00013 -0.00025 -0.00012 1.92022 A66 1.92009 -0.00002 -0.00005 0.00038 0.00033 1.92042 A67 1.91530 0.00000 0.00005 -0.00021 -0.00015 1.91514 A68 1.91921 0.00001 -0.00005 0.00001 -0.00004 1.91917 A69 1.97392 -0.00001 0.00008 -0.00014 -0.00006 1.97386 A70 2.03415 -0.00002 -0.00002 -0.00009 -0.00011 2.03404 A71 1.90554 0.00000 -0.00011 -0.00016 -0.00027 1.90527 A72 1.87415 0.00001 -0.00006 0.00001 -0.00006 1.87409 A73 1.96455 0.00001 0.00006 0.00030 0.00036 1.96492 A74 2.14582 -0.00003 0.00001 -0.00041 -0.00040 2.14542 A75 2.17100 0.00003 -0.00001 0.00020 0.00019 2.17120 A76 2.01269 0.00000 0.00000 0.00000 0.00000 2.01269 A77 1.92675 0.00000 -0.00001 0.00000 -0.00001 1.92674 A78 1.92601 0.00001 0.00000 0.00001 0.00000 1.92601 A79 1.83853 0.00000 -0.00001 0.00000 -0.00001 1.83852 A80 1.90501 0.00000 0.00001 -0.00002 -0.00001 1.90500 A81 1.93392 0.00000 0.00001 0.00000 0.00001 1.93393 A82 1.93316 0.00000 0.00000 0.00001 0.00001 1.93318 A83 1.90064 -0.00002 0.00009 -0.00002 0.00007 1.90071 A84 1.91398 0.00000 -0.00014 -0.00020 -0.00035 1.91363 A85 1.91117 0.00006 0.00002 0.00017 0.00019 1.91136 A86 1.91015 0.00001 -0.00009 0.00006 -0.00003 1.91012 A87 1.88564 -0.00003 0.00012 0.00006 0.00019 1.88583 A88 1.94165 -0.00003 0.00000 -0.00006 -0.00007 1.94158 A89 1.93655 0.00000 0.00006 -0.00008 -0.00002 1.93654 A90 1.95830 -0.00002 -0.00014 -0.00004 -0.00018 1.95812 A91 1.89285 -0.00006 0.00006 -0.00026 -0.00020 1.89266 A92 1.81931 0.00002 0.00000 0.00006 0.00006 1.81937 A93 1.93314 0.00001 -0.00002 0.00012 0.00010 1.93323 A94 1.92360 0.00006 0.00004 0.00022 0.00026 1.92386 A95 1.90064 0.00003 0.00001 -0.00003 -0.00001 1.90062 A96 1.87795 -0.00001 0.00005 -0.00005 0.00001 1.87796 A97 1.96170 -0.00002 0.00006 -0.00012 -0.00005 1.96165 A98 1.89804 -0.00001 -0.00008 -0.00001 -0.00009 1.89795 A99 1.88422 0.00000 -0.00012 0.00018 0.00006 1.88428 A100 1.94022 0.00002 0.00007 0.00002 0.00009 1.94031 A101 1.91920 0.00001 0.00000 0.00016 0.00016 1.91936 A102 1.91278 -0.00001 -0.00011 -0.00002 -0.00013 1.91264 A103 1.91122 0.00001 0.00003 -0.00008 -0.00005 1.91117 A104 1.90503 -0.00001 0.00000 -0.00016 -0.00016 1.90487 A105 1.95934 -0.00001 0.00001 0.00008 0.00009 1.95943 A106 1.85496 0.00001 0.00008 0.00000 0.00007 1.85504 A107 1.88389 0.00004 0.00005 0.00003 0.00008 1.88396 A108 1.92745 -0.00004 -0.00005 -0.00023 -0.00028 1.92717 A109 1.92619 0.00000 0.00002 0.00011 0.00013 1.92632 A110 1.91637 0.00000 -0.00005 0.00000 -0.00005 1.91632 A111 1.89784 -0.00001 0.00008 0.00016 0.00023 1.89808 A112 1.91169 0.00000 -0.00004 -0.00005 -0.00010 1.91159 A113 1.95181 0.00000 -0.00007 0.00000 -0.00007 1.95174 A114 2.04818 0.00012 0.00012 0.00000 0.00012 2.04830 A115 1.86500 -0.00001 0.00005 0.00000 0.00005 1.86504 A116 1.87351 0.00004 -0.00008 0.00018 0.00010 1.87361 A117 1.98335 -0.00001 0.00001 -0.00004 -0.00003 1.98332 A118 2.11425 0.00001 0.00000 -0.00003 -0.00002 2.11423 A119 2.18556 0.00000 -0.00001 0.00006 0.00005 2.18562 A120 2.02090 0.00005 0.00000 0.00023 0.00022 2.02112 A121 1.92599 -0.00001 0.00004 0.00002 0.00006 1.92606 A122 1.90327 -0.00001 -0.00002 -0.00011 -0.00013 1.90314 A123 1.83495 0.00000 0.00004 0.00002 0.00005 1.83500 A124 1.92355 0.00002 -0.00008 0.00013 0.00005 1.92359 A125 1.93685 0.00000 0.00000 -0.00002 -0.00001 1.93684 A126 1.93728 0.00000 0.00002 -0.00005 -0.00003 1.93725 A127 1.88479 -0.00001 0.00002 0.00000 0.00002 1.88481 A128 1.97778 0.00004 -0.00004 0.00008 0.00004 1.97782 A129 1.97422 0.00004 0.00011 -0.00031 -0.00020 1.97402 A130 1.83165 -0.00001 -0.00004 0.00019 0.00015 1.83180 A131 1.86270 0.00000 -0.00012 0.00025 0.00013 1.86283 A132 1.92289 -0.00006 0.00004 -0.00014 -0.00010 1.92279 A133 1.92217 0.00000 0.00001 0.00001 0.00002 1.92219 A134 1.90514 -0.00003 -0.00001 -0.00004 -0.00005 1.90509 A135 1.97503 0.00002 -0.00004 0.00019 0.00015 1.97519 A136 1.88166 0.00001 0.00002 -0.00014 -0.00012 1.88154 A137 1.88823 -0.00002 0.00006 -0.00020 -0.00015 1.88808 A138 1.88911 0.00001 -0.00004 0.00017 0.00013 1.88924 A139 1.94659 0.00002 -0.00001 -0.00016 -0.00017 1.94642 A140 1.88938 0.00000 0.00005 0.00009 0.00014 1.88952 A141 1.87183 -0.00001 -0.00014 0.00011 -0.00002 1.87180 A142 1.90481 -0.00001 0.00000 -0.00006 -0.00006 1.90475 A143 1.92977 -0.00001 0.00008 -0.00006 0.00002 1.92980 A144 1.92092 0.00001 0.00001 0.00008 0.00009 1.92101 A145 1.93450 -0.00004 0.00009 -0.00022 -0.00014 1.93437 A146 1.86467 0.00000 -0.00005 -0.00014 -0.00019 1.86448 A147 1.94338 0.00004 0.00010 0.00022 0.00032 1.94371 A148 1.87122 0.00002 -0.00014 -0.00018 -0.00031 1.87090 A149 1.99464 0.00001 0.00000 0.00023 0.00023 1.99487 A150 1.84708 -0.00002 -0.00002 0.00006 0.00004 1.84712 A151 1.89603 -0.00003 0.00000 -0.00019 -0.00020 1.89584 A152 1.94639 0.00003 0.00015 0.00021 0.00036 1.94675 A153 1.90389 0.00001 0.00001 0.00005 0.00006 1.90395 A154 1.89223 -0.00001 -0.00002 -0.00032 -0.00035 1.89189 A155 1.90844 0.00000 -0.00003 0.00014 0.00011 1.90855 A156 1.91644 -0.00001 -0.00010 0.00012 0.00001 1.91646 A157 1.98193 -0.00002 0.00009 -0.00010 -0.00001 1.98191 A158 1.86241 0.00002 -0.00009 0.00013 0.00004 1.86245 A159 1.87536 -0.00006 0.00022 0.00011 0.00032 1.87569 A160 1.88921 0.00002 0.00006 -0.00008 -0.00002 1.88919 A161 1.97789 -0.00008 0.00004 -0.00005 -0.00001 1.97789 A162 2.15989 0.00005 0.00002 -0.00022 -0.00021 2.15968 A163 2.14502 0.00003 -0.00004 0.00027 0.00023 2.14525 A164 1.86252 0.00003 -0.00009 0.00012 0.00004 1.86256 D1 0.00286 0.00000 0.00005 -0.00022 -0.00017 0.00268 D2 -3.10534 0.00000 0.00001 -0.00033 -0.00032 -3.10566 D3 3.08084 0.00000 -0.00003 0.00004 0.00001 3.08085 D4 -0.02736 0.00000 -0.00007 -0.00007 -0.00014 -0.02749 D5 -0.30879 -0.00001 -0.00010 -0.00046 -0.00055 -0.30934 D6 2.89368 -0.00001 -0.00002 -0.00070 -0.00073 2.89295 D7 2.63202 -0.00003 0.00019 0.00088 0.00107 2.63309 D8 -0.52268 0.00002 -0.00006 0.00139 0.00133 -0.52135 D9 -0.56845 -0.00003 0.00012 0.00112 0.00123 -0.56722 D10 2.56003 0.00002 -0.00013 0.00162 0.00150 2.56153 D11 0.94644 -0.00001 0.00002 -0.00015 -0.00013 0.94631 D12 -1.11257 0.00000 0.00001 -0.00011 -0.00010 -1.11267 D13 3.11156 0.00000 0.00000 -0.00018 -0.00019 3.11138 D14 -1.11041 0.00001 -0.00007 -0.00015 -0.00022 -1.11063 D15 3.11377 0.00002 -0.00008 -0.00011 -0.00019 3.11357 D16 1.05471 0.00002 -0.00009 -0.00018 -0.00027 1.05444 D17 3.12955 -0.00002 -0.00001 -0.00022 -0.00023 3.12932 D18 1.07055 -0.00002 -0.00002 -0.00018 -0.00020 1.07034 D19 -0.98851 -0.00002 -0.00003 -0.00025 -0.00028 -0.98879 D20 0.86224 0.00000 0.00010 0.00064 0.00074 0.86298 D21 -1.22523 0.00000 0.00007 0.00055 0.00061 -1.22461 D22 2.94280 -0.00002 0.00003 0.00065 0.00068 2.94349 D23 -2.81028 -0.00001 0.00010 -0.00025 -0.00016 -2.81043 D24 -0.64936 -0.00002 0.00006 -0.00018 -0.00012 -0.64948 D25 1.40942 -0.00001 0.00015 -0.00023 -0.00008 1.40934 D26 0.80435 0.00000 0.00001 -0.00047 -0.00046 0.80389 D27 2.88639 0.00000 0.00001 -0.00047 -0.00046 2.88593 D28 -1.33315 0.00000 0.00003 -0.00045 -0.00041 -1.33356 D29 2.85983 0.00000 0.00002 -0.00035 -0.00033 2.85950 D30 -1.34132 0.00000 0.00003 -0.00036 -0.00033 -1.34165 D31 0.72233 0.00000 0.00005 -0.00033 -0.00028 0.72205 D32 -1.36672 0.00000 0.00003 -0.00035 -0.00032 -1.36704 D33 0.71531 0.00000 0.00004 -0.00036 -0.00031 0.71500 D34 2.77896 0.00000 0.00006 -0.00033 -0.00027 2.77869 D35 -0.89120 0.00000 -0.00005 0.00094 0.00089 -0.89031 D36 1.23955 0.00001 -0.00009 0.00086 0.00077 1.24032 D37 -2.96690 0.00000 -0.00007 0.00079 0.00072 -2.96617 D38 -0.27564 0.00001 -0.00001 0.00065 0.00064 -0.27501 D39 2.83174 0.00001 0.00003 0.00077 0.00079 2.83253 D40 -2.33471 0.00001 -0.00005 0.00069 0.00064 -2.33407 D41 0.77267 0.00001 -0.00001 0.00081 0.00079 0.77347 D42 1.79804 0.00000 -0.00004 0.00061 0.00057 1.79861 D43 -1.37777 0.00001 0.00000 0.00072 0.00073 -1.37704 D44 2.87171 0.00001 0.00009 0.00251 0.00260 2.87431 D45 0.76032 0.00001 0.00011 0.00247 0.00258 0.76290 D46 -1.38218 0.00001 0.00013 0.00244 0.00257 -1.37961 D47 2.09381 -0.00004 -0.00024 -0.00178 -0.00202 2.09179 D48 -2.10294 -0.00006 -0.00035 -0.00128 -0.00163 -2.10457 D49 -0.00748 -0.00002 -0.00041 -0.00134 -0.00175 -0.00924 D50 -0.33854 0.00001 -0.00090 0.00096 0.00006 -0.33847 D51 2.81610 -0.00004 -0.00066 0.00046 -0.00020 2.81590 D52 -0.59023 0.00001 -0.00002 0.00006 0.00004 -0.59019 D53 1.55934 0.00000 -0.00005 0.00014 0.00009 1.55943 D54 -2.64715 0.00001 -0.00002 0.00009 0.00007 -2.64708 D55 -3.10806 0.00002 -0.00028 0.00148 0.00120 -3.10686 D56 1.11015 0.00000 -0.00012 0.00114 0.00102 1.11117 D57 -1.00366 0.00000 -0.00006 0.00102 0.00096 -1.00271 D58 1.07485 0.00001 -0.00026 0.00129 0.00103 1.07588 D59 -0.99013 -0.00001 -0.00011 0.00095 0.00085 -0.98928 D60 -3.10395 -0.00001 -0.00004 0.00083 0.00078 -3.10316 D61 -1.06628 0.00001 -0.00032 0.00117 0.00086 -1.06543 D62 -3.13126 -0.00001 -0.00016 0.00083 0.00067 -3.13059 D63 1.03811 -0.00002 -0.00010 0.00071 0.00061 1.03872 D64 1.05135 0.00002 -0.00015 -0.00008 -0.00023 1.05111 D65 -1.04215 0.00001 -0.00015 -0.00012 -0.00027 -1.04242 D66 -3.06790 0.00000 -0.00008 -0.00035 -0.00044 -3.06833 D67 2.71603 -0.00003 -0.00128 -0.00326 -0.00454 2.71149 D68 -0.48761 0.00003 -0.00003 -0.00167 -0.00171 -0.48931 D69 -1.50074 -0.00004 -0.00126 -0.00365 -0.00491 -1.50564 D70 1.57882 0.00002 -0.00001 -0.00206 -0.00208 1.57674 D71 0.55811 -0.00004 -0.00129 -0.00336 -0.00466 0.55345 D72 -2.64553 0.00003 -0.00005 -0.00178 -0.00183 -2.64735 D73 2.97588 0.00001 0.00007 0.00047 0.00055 2.97643 D74 0.93245 0.00000 0.00005 0.00042 0.00047 0.93292 D75 -1.18594 -0.00001 0.00006 0.00028 0.00034 -1.18560 D76 0.94675 0.00000 0.00000 0.00055 0.00055 0.94730 D77 -1.09668 -0.00001 -0.00003 0.00050 0.00048 -1.09620 D78 3.06812 -0.00002 -0.00002 0.00036 0.00034 3.06846 D79 -1.21530 0.00004 0.00000 0.00065 0.00065 -1.21465 D80 3.02445 0.00003 -0.00002 0.00060 0.00058 3.02503 D81 0.90607 0.00002 -0.00001 0.00045 0.00044 0.90651 D82 -1.02872 0.00000 0.00019 -0.00066 -0.00047 -1.02920 D83 -3.11796 -0.00001 0.00019 -0.00053 -0.00033 -3.11830 D84 1.09209 -0.00001 0.00017 -0.00051 -0.00034 1.09175 D85 -2.77373 -0.00004 0.00059 -0.00057 0.00003 -2.77370 D86 -0.67376 -0.00001 0.00049 -0.00044 0.00005 -0.67371 D87 1.34635 -0.00002 0.00057 -0.00045 0.00011 1.34646 D88 -0.89754 0.00000 -0.00025 0.00042 0.00017 -0.89737 D89 1.17004 0.00000 -0.00016 0.00035 0.00019 1.17023 D90 -3.07845 -0.00002 -0.00014 0.00032 0.00018 -3.07827 D91 1.12507 0.00001 -0.00023 0.00034 0.00011 1.12518 D92 -3.09054 0.00000 -0.00014 0.00027 0.00013 -3.09041 D93 -1.05584 -0.00002 -0.00012 0.00024 0.00012 -1.05572 D94 -3.05408 0.00000 -0.00019 0.00055 0.00036 -3.05372 D95 -0.98650 0.00000 -0.00010 0.00048 0.00038 -0.98612 D96 1.04819 -0.00002 -0.00008 0.00045 0.00037 1.04856 D97 0.57091 0.00003 0.00037 0.00519 0.00556 0.57647 D98 2.70655 0.00004 0.00028 0.00515 0.00543 2.71198 D99 -1.50126 0.00003 0.00036 0.00526 0.00561 -1.49564 D100 -1.15017 0.00001 0.00039 -0.00137 -0.00098 -1.15115 D101 0.92539 -0.00002 0.00034 -0.00114 -0.00080 0.92459 D102 3.03685 -0.00002 0.00034 -0.00114 -0.00080 3.03605 D103 3.07672 0.00002 0.00032 -0.00135 -0.00103 3.07569 D104 -1.13091 -0.00001 0.00027 -0.00112 -0.00084 -1.13176 D105 0.98055 -0.00001 0.00027 -0.00112 -0.00085 0.97970 D106 1.04310 0.00001 0.00034 -0.00124 -0.00090 1.04220 D107 3.11865 -0.00002 0.00029 -0.00101 -0.00072 3.11793 D108 -1.05307 -0.00002 0.00029 -0.00101 -0.00072 -1.05379 D109 1.36180 0.00002 -0.00008 -0.00003 -0.00011 1.36169 D110 -0.80285 0.00001 0.00003 -0.00021 -0.00018 -0.80303 D111 -2.86729 0.00000 -0.00002 -0.00007 -0.00008 -2.86737 D112 2.31534 0.00001 -0.00025 -0.00212 -0.00236 2.31298 D113 -1.87278 0.00002 -0.00031 -0.00224 -0.00255 -1.87533 D114 0.24352 0.00000 -0.00038 -0.00238 -0.00277 0.24075 D115 3.10087 0.00003 0.00064 0.00074 0.00138 3.10224 D116 0.02236 -0.00003 -0.00063 -0.00085 -0.00148 0.02089 D117 -1.06968 0.00000 0.00004 -0.00004 0.00000 -1.06968 D118 1.03768 0.00000 0.00004 -0.00006 -0.00002 1.03766 D119 3.12495 0.00000 0.00004 -0.00004 -0.00001 3.12494 D120 -2.61028 -0.00001 -0.00052 -0.00111 -0.00164 -2.61191 D121 1.57089 0.00001 -0.00046 -0.00085 -0.00131 1.56958 D122 -0.52046 0.00001 -0.00043 -0.00088 -0.00131 -0.52176 D123 1.58318 -0.00002 -0.00039 -0.00105 -0.00144 1.58174 D124 -0.51884 0.00000 -0.00033 -0.00078 -0.00111 -0.51996 D125 -2.61019 0.00001 -0.00030 -0.00081 -0.00111 -2.61130 D126 -0.55191 -0.00002 -0.00031 -0.00095 -0.00126 -0.55317 D127 -2.65393 0.00000 -0.00025 -0.00068 -0.00093 -2.65487 D128 1.53791 0.00000 -0.00021 -0.00071 -0.00093 1.53698 D129 1.25247 -0.00002 0.00041 0.00035 0.00076 1.25324 D130 -0.83143 -0.00001 0.00044 0.00047 0.00090 -0.83053 D131 -2.91387 0.00004 0.00034 0.00039 0.00073 -2.91314 D132 2.11249 0.00000 -0.00036 0.00138 0.00101 2.11350 D133 -1.02262 0.00002 -0.00012 0.00172 0.00160 -1.02101 D134 -2.10299 -0.00001 -0.00017 0.00149 0.00132 -2.10167 D135 1.04509 0.00002 0.00007 0.00184 0.00191 1.04700 D136 -0.00599 -0.00003 -0.00020 0.00156 0.00136 -0.00463 D137 -3.14110 0.00000 0.00004 0.00191 0.00195 -3.13914 D138 1.59940 0.00000 -0.00005 -0.00031 -0.00036 1.59904 D139 -0.45506 0.00001 0.00001 -0.00025 -0.00024 -0.45530 D140 -2.59681 0.00001 -0.00015 -0.00017 -0.00032 -2.59713 D141 -0.42788 -0.00001 0.00000 -0.00030 -0.00030 -0.42818 D142 -2.48233 0.00000 0.00006 -0.00024 -0.00019 -2.48252 D143 1.65910 0.00000 -0.00010 -0.00017 -0.00027 1.65883 D144 -2.55682 -0.00003 0.00000 -0.00037 -0.00037 -2.55720 D145 1.67191 -0.00002 0.00006 -0.00032 -0.00026 1.67165 D146 -0.46985 -0.00002 -0.00010 -0.00024 -0.00034 -0.47019 D147 -0.72079 0.00002 -0.00019 0.00025 0.00006 -0.72072 D148 -2.81762 0.00002 -0.00019 0.00033 0.00014 -2.81748 D149 1.39054 -0.00004 -0.00018 0.00005 -0.00013 1.39041 D150 -2.43664 0.00005 0.00026 -0.00127 -0.00101 -2.43765 D151 -0.30759 0.00001 0.00036 -0.00146 -0.00110 -0.30868 D152 1.69653 0.00007 0.00037 -0.00119 -0.00082 1.69571 D153 1.08112 0.00001 0.00003 -0.00014 -0.00012 1.08101 D154 -3.10794 0.00000 -0.00005 -0.00025 -0.00029 -3.10823 D155 -1.07954 0.00001 0.00000 -0.00030 -0.00031 -1.07985 D156 3.12283 0.00000 0.00005 -0.00022 -0.00017 3.12266 D157 -1.06623 -0.00001 -0.00002 -0.00033 -0.00035 -1.06658 D158 0.96216 0.00000 0.00002 -0.00038 -0.00036 0.96181 D159 -1.05337 0.00002 0.00001 -0.00010 -0.00008 -1.05345 D160 1.04076 0.00001 -0.00006 -0.00020 -0.00026 1.04050 D161 3.06915 0.00002 -0.00002 -0.00026 -0.00027 3.06888 D162 1.09727 -0.00002 -0.00027 -0.00129 -0.00157 1.09570 D163 -3.08941 0.00001 -0.00030 -0.00128 -0.00158 -3.09099 D164 -1.00900 0.00000 -0.00043 -0.00117 -0.00160 -1.01060 D165 -2.66074 -0.00002 0.00019 0.00082 0.00101 -2.65973 D166 -0.58532 0.00000 0.00019 0.00071 0.00090 -0.58442 D167 1.49756 0.00000 0.00022 0.00087 0.00109 1.49865 D168 1.52363 -0.00001 0.00033 0.00084 0.00117 1.52480 D169 -2.68413 0.00001 0.00032 0.00073 0.00106 -2.68308 D170 -0.60125 0.00001 0.00036 0.00089 0.00125 -0.60000 D171 -0.52836 -0.00001 0.00023 0.00090 0.00112 -0.52723 D172 1.54706 0.00001 0.00023 0.00078 0.00101 1.54807 D173 -2.65325 0.00001 0.00027 0.00094 0.00121 -2.65204 D174 1.50516 0.00000 -0.00035 0.00139 0.00103 1.50619 D175 -0.63174 -0.00001 -0.00038 0.00118 0.00080 -0.63095 D176 -2.71330 0.00000 -0.00043 0.00132 0.00089 -2.71241 D177 2.72723 0.00000 0.00051 0.00112 0.00164 2.72887 D178 -1.47151 -0.00001 0.00058 0.00073 0.00130 -1.47020 D179 0.64825 0.00000 0.00055 0.00104 0.00159 0.64984 D180 -3.02748 0.00000 0.00020 0.00014 0.00035 -3.02713 D181 0.10732 -0.00003 -0.00005 -0.00022 -0.00027 0.10705 D182 -0.97628 -0.00001 0.00093 0.00065 0.00158 -0.97470 D183 1.13892 0.00000 0.00085 0.00075 0.00160 1.14052 D184 -3.06584 -0.00001 0.00089 0.00065 0.00153 -3.06430 D185 -2.57253 -0.00001 -0.00057 -0.00098 -0.00155 -2.57408 D186 1.59265 -0.00002 -0.00073 -0.00093 -0.00166 1.59099 D187 -0.49641 -0.00001 -0.00058 -0.00096 -0.00153 -0.49794 D188 1.68953 -0.00001 -0.00052 -0.00125 -0.00177 1.68776 D189 -0.42847 -0.00002 -0.00068 -0.00120 -0.00188 -0.43035 D190 -2.51753 -0.00001 -0.00052 -0.00123 -0.00175 -2.51928 D191 -0.51517 0.00001 -0.00064 -0.00086 -0.00150 -0.51667 D192 -2.63318 0.00000 -0.00080 -0.00081 -0.00161 -2.63479 D193 1.56095 0.00001 -0.00065 -0.00084 -0.00148 1.55947 D194 -0.68384 -0.00002 0.00071 0.00082 0.00153 -0.68231 D195 -2.73620 -0.00002 0.00073 0.00066 0.00139 -2.73481 D196 1.54781 0.00001 0.00087 0.00034 0.00121 1.54902 D197 2.46716 -0.00002 -0.00082 -0.00226 -0.00308 2.46408 D198 -0.70359 -0.00003 -0.00013 -0.00235 -0.00248 -0.70607 D199 -1.74581 -0.00001 -0.00081 -0.00228 -0.00309 -1.74891 D200 1.36663 -0.00001 -0.00012 -0.00238 -0.00250 1.36413 D201 0.23355 -0.00005 -0.00090 -0.00200 -0.00290 0.23065 D202 -2.93719 -0.00006 -0.00020 -0.00210 -0.00230 -2.93949 D203 1.59704 0.00000 -0.00080 -0.00065 -0.00146 1.59558 D204 -0.49878 -0.00001 -0.00083 -0.00055 -0.00137 -0.50015 D205 -2.57090 -0.00001 -0.00079 -0.00075 -0.00155 -2.57245 D206 -0.46558 0.00000 -0.00083 -0.00046 -0.00129 -0.46688 D207 -2.56140 0.00000 -0.00085 -0.00036 -0.00121 -2.56261 D208 1.64966 -0.00001 -0.00082 -0.00056 -0.00138 1.64828 D209 -2.57036 -0.00001 -0.00075 -0.00078 -0.00153 -2.57189 D210 1.61701 -0.00001 -0.00077 -0.00067 -0.00144 1.61557 D211 -0.45511 -0.00002 -0.00074 -0.00088 -0.00162 -0.45673 D212 1.17618 0.00000 0.00015 0.00006 0.00021 1.17639 D213 -0.91167 0.00000 0.00013 0.00015 0.00028 -0.91138 D214 -2.95041 0.00001 0.00007 0.00038 0.00045 -2.94996 D215 0.56431 0.00001 -0.00072 0.00134 0.00062 0.56493 D216 2.69915 0.00002 -0.00069 0.00133 0.00064 2.69978 D217 -1.54955 0.00002 -0.00066 0.00115 0.00049 -1.54906 D218 -0.59961 -0.00001 0.00080 -0.00003 0.00077 -0.59884 D219 1.43349 -0.00001 0.00066 -0.00044 0.00022 1.43371 D220 -2.84073 -0.00002 0.00065 -0.00033 0.00032 -2.84041 D221 1.48710 0.00000 0.00085 -0.00005 0.00080 1.48790 D222 -2.76299 0.00000 0.00071 -0.00046 0.00025 -2.76274 D223 -0.75402 -0.00001 0.00071 -0.00036 0.00035 -0.75367 D224 -2.68077 -0.00001 0.00092 -0.00003 0.00090 -2.67987 D225 -0.64767 -0.00001 0.00078 -0.00044 0.00034 -0.64733 D226 1.36129 -0.00001 0.00078 -0.00033 0.00044 1.36174 D227 -3.00649 0.00000 -0.00083 0.00037 -0.00046 -3.00694 D228 -0.88067 0.00001 -0.00088 0.00022 -0.00067 -0.88134 D229 1.22507 0.00000 -0.00082 0.00016 -0.00066 1.22441 D230 -1.01720 0.00003 -0.00011 0.00116 0.00105 -1.01616 D231 1.06950 0.00000 -0.00004 0.00084 0.00080 1.07029 D232 -3.12965 0.00000 -0.00015 0.00088 0.00073 -3.12892 D233 -3.04626 0.00004 -0.00002 0.00155 0.00153 -3.04473 D234 -0.95956 0.00001 0.00005 0.00123 0.00128 -0.95828 D235 1.12447 0.00001 -0.00006 0.00127 0.00121 1.12568 D236 1.19592 0.00005 0.00010 0.00146 0.00156 1.19747 D237 -3.00057 0.00003 0.00017 0.00114 0.00131 -2.99926 D238 -0.91653 0.00002 0.00006 0.00118 0.00124 -0.91529 D239 1.09947 0.00001 0.00008 -0.00030 -0.00021 1.09925 D240 -1.10905 0.00003 -0.00012 -0.00037 -0.00049 -1.10954 D241 3.11928 0.00002 0.00006 -0.00032 -0.00026 3.11902 D242 -0.01624 -0.00006 0.00057 -0.00049 0.00008 -0.01617 D243 -3.12897 -0.00006 -0.00012 -0.00038 -0.00051 -3.12947 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.024360 0.001800 NO RMS Displacement 0.004872 0.001200 NO Predicted change in Energy=-1.464883D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 16:26:11 2014, MaxMem= 1048576000 cpu: 2.5 (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 -7.385854 0.829461 0.724220 2 6 0 -5.544591 -0.110770 -0.494115 3 6 0 -6.418907 -0.040236 -1.746486 4 6 0 -7.849324 -0.457763 -1.361727 5 6 0 -8.270667 0.233827 -0.092703 6 1 0 -6.030404 -0.749519 -2.481160 7 1 0 -8.513022 -0.153632 -2.184263 8 1 0 -9.320835 0.291333 0.173999 9 1 0 -5.615731 -1.102554 -0.034530 10 8 0 -6.036725 0.866381 0.482435 11 8 0 -4.244376 0.241625 -0.796115 12 8 0 -6.389148 1.236284 -2.352668 13 1 0 -6.577507 1.897337 -1.666612 14 8 0 -7.836387 -1.885503 -1.233081 15 1 0 -8.641019 -2.153483 -0.762064 16 6 0 -7.855779 1.579845 1.947249 17 8 0 -7.063323 1.664049 3.030903 18 8 0 -8.940091 2.119031 1.952718 19 6 0 -5.961625 0.770132 3.285676 20 1 0 -6.174300 -0.238145 2.917598 21 1 0 -5.042242 1.150837 2.838179 22 1 0 -5.870481 0.742309 4.373401 23 6 0 -2.207301 -1.055143 -0.613048 24 6 0 -0.865129 0.778227 -1.277542 25 6 0 -1.763136 1.797877 -0.546595 26 6 0 -2.498849 1.119387 0.620428 27 6 0 -3.205669 -0.154487 0.121345 28 1 0 -1.436669 -1.383002 0.102098 29 1 0 -2.513409 2.129927 -1.279806 30 1 0 -1.751378 0.838921 1.370120 31 1 0 -3.639591 -0.696695 0.967122 32 1 0 -0.471126 1.211408 -2.205461 33 8 0 -1.584071 -0.360984 -1.693520 34 8 0 0.203499 0.445414 -0.416452 35 8 0 -1.026747 2.898330 -0.044662 36 1 0 -0.284180 3.086538 -0.645238 37 8 0 -3.400144 1.988257 1.277009 38 1 0 -4.198871 2.051045 0.723636 39 6 0 -2.870602 -2.322811 -1.138001 40 8 0 -2.220657 -2.847841 -2.182155 41 8 0 -3.844384 -2.824469 -0.612918 42 6 0 -2.769119 -4.077731 -2.694217 43 1 0 -2.743540 -4.855016 -1.926293 44 1 0 -3.801856 -3.927570 -3.017925 45 1 0 -2.134848 -4.346740 -3.538553 46 6 0 2.601187 0.650760 -0.456420 47 6 0 3.730172 -1.273140 0.358784 48 6 0 2.961538 -2.044732 -0.750419 49 6 0 1.487012 -1.616438 -0.723620 50 6 0 1.369861 -0.096363 -1.029323 51 1 0 3.385766 0.679363 -1.220039 52 1 0 3.022445 -3.115402 -0.513239 53 1 0 0.928861 -2.177480 -1.477049 54 1 0 1.337551 0.057410 -2.111641 55 1 0 3.742568 -1.840714 1.292892 56 8 0 3.088551 -0.040746 0.703958 57 8 0 5.036143 -1.030248 -0.093116 58 8 0 3.469127 -1.778496 -2.041637 59 1 0 4.389702 -2.098486 -2.055009 60 8 0 0.914819 -1.959626 0.535288 61 1 0 1.096944 -1.226383 1.145785 62 6 0 2.215748 2.084451 -0.122508 63 8 0 2.399255 2.402186 1.156926 64 8 0 1.777196 2.833310 -0.975952 65 6 0 1.911166 3.704997 1.559152 66 1 0 2.352862 4.485209 0.935677 67 1 0 0.822730 3.721112 1.469258 68 1 0 2.218717 3.815610 2.598470 69 6 0 7.408998 -1.462757 0.083891 70 6 0 7.419604 0.893060 -0.453149 71 6 0 6.589409 1.302968 0.782241 72 6 0 6.290546 0.094549 1.688177 73 6 0 6.097020 -1.179204 0.853141 74 1 0 8.031061 -2.117470 0.705214 75 1 0 5.640623 1.734255 0.432080 76 1 0 7.177036 -0.059811 2.313910 77 1 0 5.872716 -2.025213 1.512846 78 1 0 6.754931 0.638889 -1.287025 79 8 0 8.203732 -0.293165 -0.130475 80 8 0 8.279919 1.874922 -0.875423 81 1 0 8.562086 2.362449 -0.078623 82 8 0 7.340002 2.283388 1.488347 83 1 0 6.881441 2.453291 2.326888 84 8 0 5.229852 0.370892 2.582919 85 1 0 4.420518 0.535848 2.057206 86 6 0 7.179929 -2.204478 -1.254063 87 8 0 7.977904 -1.777446 -2.240092 88 8 0 6.382592 -3.103983 -1.396150 89 1 0 8.530153 -1.055435 -1.864491 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1303417 0.0232206 0.0211838 Leave Link 202 at Sat Mar 29 16:26:11 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 7770.4828163442 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 Sat Mar 29 16:26:11 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= 1.00D-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= 704 704 704 704 704 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 16:26:13 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 Sat Mar 29 16:26:13 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= 0.000149 -0.000714 0.000769 Rot= 1.000000 0.000016 0.000001 -0.000017 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= -2856.87376401757 Leave Link 401 at Sat Mar 29 16:26:19 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= 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= -2856.97500170291 DIIS: error= 1.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97500170291 IErMin= 1 ErrMin= 1.29D-04 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-05 BMatP= 6.65D-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= 1.385 Goal= None Shift= 0.000 RMSDP=2.80D-05 MaxDP=1.33D-03 OVMax= 1.40D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.80D-05 CP: 1.00D+00 E= -2856.97509299543 Delta-E= -0.000091292519 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97509299543 IErMin= 2 ErrMin= 2.58D-05 ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 6.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-01 0.105D+01 Coeff: -0.546D-01 0.105D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.89D-06 MaxDP=1.66D-04 DE=-9.13D-05 OVMax= 2.31D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.97509762740 Delta-E= -0.000004631967 Rises=F Damp=F DIIS: error= 7.06D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97509762740 IErMin= 1 ErrMin= 7.06D-05 ErrMax= 7.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-06 BMatP= 8.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.89D-06 MaxDP=1.66D-04 DE=-4.63D-06 OVMax= 3.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 1.00D+00 E= -2856.97510198233 Delta-E= -0.000004354935 Rises=F Damp=F DIIS: error= 3.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97510198233 IErMin= 2 ErrMin= 3.95D-05 ErrMax= 3.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-06 BMatP= 8.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D+00 0.612D+00 Coeff: 0.388D+00 0.612D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.07D-06 MaxDP=3.53D-04 DE=-4.35D-06 OVMax= 3.59D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.05D-06 CP: 1.00D+00 9.83D-01 E= -2856.97510310749 Delta-E= -0.000001125158 Rises=F Damp=F DIIS: error= 4.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97510310749 IErMin= 2 ErrMin= 3.95D-05 ErrMax= 4.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-06 BMatP= 4.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.794D-02 0.449D+00 0.543D+00 Coeff: 0.794D-02 0.449D+00 0.543D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=2.31D-04 DE=-1.13D-06 OVMax= 2.19D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.91D-07 CP: 1.00D+00 9.99D-01 5.71D-01 E= -2856.97510529001 Delta-E= -0.000002182520 Rises=F Damp=F DIIS: error= 9.52D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97510529001 IErMin= 4 ErrMin= 9.52D-06 ErrMax= 9.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 3.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-02 0.284D+00 0.364D+00 0.357D+00 Coeff: -0.536D-02 0.284D+00 0.364D+00 0.357D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.37D-07 MaxDP=5.45D-05 DE=-2.18D-06 OVMax= 5.00D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.00D+00 5.74D-01 4.05D-01 E= -2856.97510542908 Delta-E= -0.000000139074 Rises=F Damp=F DIIS: error= 7.66D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97510542908 IErMin= 5 ErrMin= 7.66D-07 ErrMax= 7.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 1.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-02 0.118D+00 0.152D+00 0.168D+00 0.564D+00 Coeff: -0.275D-02 0.118D+00 0.152D+00 0.168D+00 0.564D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.60D-08 MaxDP=4.27D-06 DE=-1.39D-07 OVMax= 6.84D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.81D-08 CP: 1.00D+00 1.00D+00 5.73D-01 4.09D-01 8.08D-01 E= -2856.97510542977 Delta-E= -0.000000000686 Rises=F Damp=F DIIS: error= 3.30D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97510542977 IErMin= 6 ErrMin= 3.30D-07 ErrMax= 3.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.889D-03 0.323D-01 0.417D-01 0.517D-01 0.311D+00 0.565D+00 Coeff: -0.889D-03 0.323D-01 0.417D-01 0.517D-01 0.311D+00 0.565D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=2.46D-06 DE=-6.86D-10 OVMax= 3.56D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 1.00D+00 1.00D+00 5.73D-01 4.13D-01 8.50D-01 CP: 7.62D-01 E= -2856.97510543025 Delta-E= -0.000000000477 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97510543025 IErMin= 7 ErrMin= 1.85D-07 ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-11 BMatP= 2.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-03 0.361D-02 0.473D-02 0.864D-02 0.111D+00 0.341D+00 Coeff-Com: 0.531D+00 Coeff: -0.165D-03 0.361D-02 0.473D-02 0.864D-02 0.111D+00 0.341D+00 Coeff: 0.531D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.71D-09 MaxDP=1.22D-06 DE=-4.77D-10 OVMax= 1.89D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.28D-09 CP: 1.00D+00 1.00D+00 5.73D-01 4.15D-01 8.58D-01 CP: 7.93D-01 6.08D-01 E= -2856.97510543021 Delta-E= 0.000000000035 Rises=F Damp=F DIIS: error= 8.25D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.97510543025 IErMin= 8 ErrMin= 8.25D-08 ErrMax= 8.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-12 BMatP= 4.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.931D-05-0.203D-02-0.258D-02-0.144D-02 0.295D-01 0.143D+00 Coeff-Com: 0.340D+00 0.494D+00 Coeff: 0.931D-05-0.203D-02-0.258D-02-0.144D-02 0.295D-01 0.143D+00 Coeff: 0.340D+00 0.494D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.06D-09 MaxDP=4.10D-07 DE= 3.46D-11 OVMax= 6.40D-07 SCF Done: E(RB3LYP) = -2856.97510543 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0086 KE= 2.832506592034D+03 PE=-2.223312614145D+04 EE= 8.773161627645D+03 Leave Link 502 at Sat Mar 29 16:29:13 2014, MaxMem= 1048576000 cpu: 1387.3 (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 Sat Mar 29 16:29:14 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 Sat Mar 29 16:29:14 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 16:30:08 2014, MaxMem= 1048576000 cpu: 435.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.86652634D+00-1.08738535D+00 9.65651239D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029616 -0.000018913 0.000020875 2 6 0.000037845 -0.000030631 -0.000037093 3 6 0.000010997 -0.000016545 0.000021127 4 6 -0.000016513 -0.000002001 0.000004091 5 6 0.000001257 0.000000292 -0.000009615 6 1 -0.000002645 0.000008791 0.000003489 7 1 0.000004329 -0.000000365 0.000002349 8 1 0.000001287 -0.000004001 -0.000002926 9 1 -0.000006180 0.000019419 -0.000008576 10 8 -0.000043322 0.000049917 0.000038795 11 8 -0.000003435 0.000002423 -0.000004794 12 8 -0.000012717 0.000016304 -0.000020293 13 1 0.000006396 -0.000008123 0.000002535 14 8 0.000006275 0.000005503 0.000002803 15 1 -0.000007810 -0.000002034 -0.000005355 16 6 -0.000005843 0.000051029 -0.000003958 17 8 0.000044024 -0.000029665 -0.000039991 18 8 -0.000003252 -0.000025824 0.000008747 19 6 -0.000052843 0.000024620 0.000012613 20 1 0.000012976 0.000006003 -0.000001462 21 1 -0.000003203 -0.000006140 -0.000010798 22 1 -0.000001238 -0.000007889 -0.000000787 23 6 0.000094324 -0.000022091 -0.000005338 24 6 0.000069773 0.000104125 0.000004957 25 6 0.000042402 -0.000034073 -0.000007008 26 6 -0.000047794 0.000050769 0.000022677 27 6 -0.000062335 0.000005495 0.000042172 28 1 0.000008662 0.000022522 0.000012313 29 1 0.000000492 -0.000012580 -0.000023411 30 1 0.000003467 -0.000005562 -0.000010083 31 1 0.000012388 -0.000000485 -0.000004113 32 1 -0.000002366 -0.000006857 0.000004715 33 8 -0.000072465 -0.000077343 0.000012818 34 8 -0.000028216 -0.000003761 -0.000005177 35 8 0.000002016 -0.000063096 0.000018000 36 1 -0.000032779 0.000012309 -0.000017132 37 8 0.000049089 -0.000010561 -0.000033675 38 1 0.000005102 -0.000026730 0.000011860 39 6 -0.000109805 0.000091761 -0.000126251 40 8 0.000020406 -0.000019813 0.000061222 41 8 0.000064333 -0.000065422 0.000035605 42 6 -0.000000604 -0.000004937 -0.000006777 43 1 -0.000000386 0.000000461 -0.000004079 44 1 0.000004961 -0.000001296 0.000005287 45 1 -0.000003742 -0.000001401 0.000007999 46 6 0.000000655 -0.000138130 0.000080630 47 6 -0.000045821 -0.000033512 -0.000030378 48 6 0.000016721 0.000008142 0.000060705 49 6 -0.000031440 -0.000013806 -0.000000249 50 6 -0.000004324 -0.000027856 0.000008699 51 1 -0.000001804 0.000022157 -0.000007434 52 1 0.000008460 0.000008889 0.000000269 53 1 0.000007265 -0.000001646 0.000007233 54 1 0.000005532 0.000004550 -0.000006186 55 1 0.000005602 -0.000009403 -0.000001109 56 8 0.000006409 0.000064304 -0.000048278 57 8 0.000006737 0.000004134 -0.000007401 58 8 0.000024950 0.000031837 -0.000036946 59 1 -0.000026310 -0.000009382 0.000002335 60 8 0.000012970 0.000034604 -0.000015127 61 1 -0.000011514 -0.000005953 0.000005286 62 6 -0.000010442 0.000076876 0.000050993 63 8 0.000006470 -0.000035381 -0.000087537 64 8 0.000008775 0.000007619 0.000024764 65 6 -0.000027650 0.000055686 0.000005851 66 1 0.000015877 -0.000014912 0.000009005 67 1 0.000016203 -0.000002851 0.000006789 68 1 -0.000006526 -0.000002451 -0.000006207 69 6 -0.000014750 -0.000062731 -0.000038112 70 6 0.000025816 -0.000048011 -0.000086767 71 6 -0.000034931 0.000026194 0.000128782 72 6 0.000012007 -0.000000175 0.000018257 73 6 0.000029301 -0.000021032 0.000002057 74 1 -0.000004904 0.000013351 0.000009205 75 1 -0.000005384 0.000016701 -0.000020086 76 1 -0.000008815 0.000018564 -0.000000831 77 1 -0.000007439 0.000007842 -0.000016865 78 1 0.000007601 0.000016246 0.000013321 79 8 0.000040370 0.000027356 0.000026915 80 8 -0.000043864 0.000015234 -0.000018706 81 1 0.000034993 -0.000005428 0.000030166 82 8 0.000054954 -0.000015701 -0.000101135 83 1 -0.000064592 -0.000028078 0.000031718 84 8 0.000000628 0.000016475 0.000002336 85 1 0.000005385 -0.000000868 -0.000006835 86 6 -0.000064047 0.000037360 0.000042700 87 8 0.000037891 0.000005830 -0.000000040 88 8 0.000016926 0.000004314 0.000008296 89 1 -0.000006859 -0.000010564 -0.000008433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138130 RMS 0.000032875 Leave Link 716 at Sat Mar 29 16:30:08 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 0.000104017 RMS 0.000018727 Search for a local minimum. Step number 35 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18727D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 DE= -7.38D-07 DEPred=-1.46D-06 R= 5.04D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 1.1554D+00 6.3081D-02 Trust test= 5.04D-01 RLast= 2.10D-02 DXMaxT set to 6.87D-01 ITU= 1 1 1 0 1 1 0 1 1 1 -1 -1 1 1 1 1 1 1 0 0 ITU= 0 0 -1 1 0 -1 0 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00105 0.00128 0.00355 0.00413 0.00524 Eigenvalues --- 0.00556 0.00583 0.00671 0.00720 0.00731 Eigenvalues --- 0.00838 0.00860 0.01004 0.01010 0.01108 Eigenvalues --- 0.01190 0.01278 0.01291 0.01362 0.01390 Eigenvalues --- 0.01406 0.01439 0.01477 0.01524 0.01550 Eigenvalues --- 0.01569 0.01600 0.01708 0.01801 0.01890 Eigenvalues --- 0.02027 0.02137 0.02208 0.02264 0.02317 Eigenvalues --- 0.02524 0.02931 0.03001 0.03089 0.03121 Eigenvalues --- 0.03308 0.03488 0.03740 0.03934 0.04055 Eigenvalues --- 0.04082 0.04265 0.04408 0.04428 0.04451 Eigenvalues --- 0.04592 0.04700 0.04758 0.04822 0.04853 Eigenvalues --- 0.04871 0.04910 0.04947 0.04970 0.05092 Eigenvalues --- 0.05194 0.05288 0.05363 0.05416 0.05509 Eigenvalues --- 0.05592 0.05710 0.05715 0.05791 0.05886 Eigenvalues --- 0.05945 0.06102 0.06214 0.06376 0.06453 Eigenvalues --- 0.06613 0.06676 0.06747 0.06764 0.06802 Eigenvalues --- 0.06939 0.06995 0.07123 0.07289 0.07333 Eigenvalues --- 0.07357 0.07491 0.07534 0.07755 0.07994 Eigenvalues --- 0.08191 0.08610 0.08847 0.08922 0.09455 Eigenvalues --- 0.09581 0.09769 0.09874 0.10188 0.10235 Eigenvalues --- 0.10343 0.10673 0.10690 0.10820 0.10856 Eigenvalues --- 0.11641 0.11800 0.12132 0.12242 0.12886 Eigenvalues --- 0.13317 0.14736 0.15218 0.15659 0.15771 Eigenvalues --- 0.15886 0.15943 0.15966 0.15998 0.16000 Eigenvalues --- 0.16003 0.16005 0.16010 0.16017 0.16026 Eigenvalues --- 0.16044 0.16050 0.16093 0.16150 0.16201 Eigenvalues --- 0.16445 0.16608 0.16650 0.16827 0.17152 Eigenvalues --- 0.17313 0.17770 0.18140 0.18689 0.18794 Eigenvalues --- 0.19048 0.19505 0.19661 0.19944 0.19968 Eigenvalues --- 0.20395 0.20850 0.21267 0.21334 0.21938 Eigenvalues --- 0.22732 0.23338 0.23647 0.24182 0.24280 Eigenvalues --- 0.24560 0.24895 0.24991 0.25025 0.25115 Eigenvalues --- 0.25236 0.25441 0.25625 0.25797 0.26409 Eigenvalues --- 0.26478 0.26784 0.27060 0.27124 0.27544 Eigenvalues --- 0.27592 0.27624 0.27784 0.27904 0.28510 Eigenvalues --- 0.28983 0.29533 0.30259 0.30445 0.30501 Eigenvalues --- 0.30552 0.30629 0.30712 0.30726 0.30765 Eigenvalues --- 0.30796 0.30925 0.30955 0.30984 0.31030 Eigenvalues --- 0.31104 0.31141 0.31160 0.31163 0.31266 Eigenvalues --- 0.31435 0.31509 0.31560 0.31702 0.31775 Eigenvalues --- 0.31802 0.31881 0.31906 0.31933 0.31940 Eigenvalues --- 0.31968 0.32383 0.32693 0.32982 0.33508 Eigenvalues --- 0.34076 0.34346 0.35292 0.36746 0.37079 Eigenvalues --- 0.38332 0.39398 0.39721 0.40541 0.40758 Eigenvalues --- 0.40808 0.41111 0.41166 0.41720 0.41997 Eigenvalues --- 0.42248 0.42468 0.42654 0.42862 0.43079 Eigenvalues --- 0.43439 0.43820 0.43958 0.44108 0.44691 Eigenvalues --- 0.44821 0.45375 0.46457 0.47043 0.49221 Eigenvalues --- 0.52083 0.52442 0.52711 0.52879 0.53145 Eigenvalues --- 0.53344 0.53622 0.53670 0.53706 0.53767 Eigenvalues --- 0.53965 0.54035 0.54315 0.54388 0.54972 Eigenvalues --- 0.59772 0.76962 0.89385 0.89623 0.89973 Eigenvalues --- 0.90417 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-3.90521625D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.76D-07 SmlDif= 1.00D-05 RMS Error= 0.5097455453D-04 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.78188 0.23183 -0.11352 0.03772 0.06209 Iteration 1 RMS(Cart)= 0.00172881 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 ITry= 1 IFail=0 DXMaxC= 7.68D-03 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53888 0.00000 0.00001 -0.00001 0.00000 2.53888 R2 2.59104 -0.00002 -0.00004 0.00003 -0.00002 2.59103 R3 2.85324 -0.00002 0.00001 -0.00005 -0.00004 2.85320 R4 2.88939 0.00000 -0.00001 -0.00001 -0.00002 2.88937 R5 2.07002 -0.00002 0.00000 -0.00003 -0.00003 2.06998 R6 2.77131 0.00005 0.00011 0.00005 0.00017 2.77148 R7 2.60888 -0.00001 -0.00008 0.00002 -0.00005 2.60882 R8 2.90825 0.00001 0.00000 0.00002 0.00002 2.90827 R9 2.06470 -0.00001 0.00000 -0.00003 -0.00003 2.06468 R10 2.67104 0.00002 0.00001 0.00000 0.00001 2.67105 R11 2.84481 -0.00001 -0.00001 -0.00002 -0.00003 2.84478 R12 2.07832 0.00000 0.00000 0.00000 -0.00001 2.07831 R13 2.70908 -0.00001 0.00000 -0.00001 0.00000 2.70908 R14 2.05041 0.00000 0.00000 -0.00001 -0.00001 2.05040 R15 2.72380 0.00002 -0.00002 0.00005 0.00003 2.72383 R16 1.83522 0.00000 0.00000 0.00000 -0.00001 1.83521 R17 1.83323 0.00000 0.00000 0.00001 0.00001 1.83324 R18 2.54193 -0.00003 0.00001 -0.00005 -0.00005 2.54188 R19 2.28843 -0.00001 -0.00001 0.00000 -0.00001 2.28842 R20 2.72392 -0.00004 -0.00006 -0.00002 -0.00007 2.72385 R21 2.06779 -0.00001 0.00000 -0.00001 0.00000 2.06779 R22 2.06184 0.00000 0.00000 -0.00001 -0.00001 2.06183 R23 2.06338 0.00000 0.00000 -0.00001 -0.00001 2.06337 R24 2.89520 0.00005 -0.00001 0.00011 0.00010 2.89530 R25 2.08110 0.00001 -0.00001 0.00000 0.00000 2.08110 R26 2.69754 -0.00003 0.00001 -0.00007 -0.00006 2.69748 R27 2.87991 0.00002 -0.00001 0.00004 0.00003 2.87994 R28 2.91556 -0.00007 -0.00004 -0.00014 -0.00018 2.91538 R29 2.07347 -0.00001 0.00001 -0.00004 -0.00003 2.07344 R30 2.66426 0.00006 0.00004 0.00012 0.00015 2.66441 R31 2.66860 -0.00003 -0.00002 -0.00001 -0.00003 2.66858 R32 2.90524 -0.00002 0.00006 -0.00011 -0.00004 2.90520 R33 2.07935 0.00001 0.00000 0.00004 0.00004 2.07939 R34 2.67595 -0.00005 -0.00001 -0.00007 -0.00008 2.67587 R35 2.91008 -0.00001 -0.00002 -0.00002 -0.00003 2.91004 R36 2.06959 0.00000 0.00000 0.00000 0.00000 2.06958 R37 2.67139 -0.00007 -0.00004 -0.00006 -0.00010 2.67128 R38 2.06803 -0.00001 0.00001 -0.00003 -0.00002 2.06801 R39 2.69214 -0.00003 -0.00002 -0.00002 -0.00004 2.69210 R40 1.83947 -0.00001 -0.00001 -0.00002 -0.00003 1.83945 R41 1.84006 -0.00001 0.00000 -0.00001 -0.00001 1.84005 R42 2.52711 -0.00003 0.00004 -0.00008 -0.00003 2.52708 R43 2.29555 -0.00001 -0.00001 0.00000 -0.00001 2.29554 R44 2.72255 0.00000 -0.00001 0.00001 0.00000 2.72255 R45 2.06537 0.00000 0.00000 -0.00001 -0.00001 2.06536 R46 2.06481 -0.00001 0.00000 -0.00001 -0.00001 2.06479 R47 2.05934 -0.00001 0.00000 -0.00002 -0.00002 2.05932 R48 2.92912 0.00003 0.00004 -0.00005 -0.00001 2.92911 R49 2.06966 0.00000 0.00001 0.00001 0.00002 2.06968 R50 2.71370 -0.00006 -0.00009 0.00000 -0.00010 2.71361 R51 2.87557 0.00008 0.00005 0.00013 0.00018 2.87575 R52 2.93759 -0.00005 -0.00006 -0.00012 -0.00018 2.93741 R53 2.06565 0.00000 0.00000 0.00001 0.00001 2.06566 R54 2.70542 0.00001 -0.00003 0.00013 0.00010 2.70552 R55 2.65153 0.00002 0.00005 -0.00007 -0.00002 2.65151 R56 2.90206 -0.00001 0.00001 -0.00007 -0.00006 2.90199 R57 2.07552 -0.00001 -0.00001 -0.00001 -0.00002 2.07550 R58 2.66965 0.00004 0.00003 0.00003 0.00006 2.66971 R59 2.93839 -0.00003 -0.00006 -0.00006 -0.00012 2.93827 R60 2.06487 -0.00001 -0.00001 0.00000 -0.00001 2.06486 R61 2.69247 -0.00002 0.00004 -0.00007 -0.00003 2.69243 R62 2.06673 0.00001 0.00002 -0.00001 0.00001 2.06673 R63 2.70109 0.00001 -0.00005 0.00006 0.00001 2.70109 R64 1.84191 -0.00002 0.00001 -0.00005 -0.00004 1.84187 R65 1.83559 0.00000 0.00000 -0.00001 -0.00001 1.83557 R66 2.51524 -0.00006 -0.00002 -0.00011 -0.00013 2.51511 R67 2.30010 -0.00002 -0.00001 0.00000 0.00000 2.30010 R68 2.73673 0.00004 0.00003 0.00004 0.00007 2.73681 R69 2.06365 -0.00001 0.00000 -0.00002 -0.00002 2.06363 R70 2.06407 -0.00002 0.00000 -0.00004 -0.00004 2.06403 R71 2.05885 -0.00001 0.00000 -0.00001 -0.00001 2.05884 R72 2.92354 -0.00001 0.00000 -0.00002 -0.00002 2.92352 R73 2.07152 -0.00001 0.00000 -0.00003 -0.00002 2.07150 R74 2.70270 0.00003 0.00002 0.00003 0.00005 2.70276 R75 2.92312 -0.00005 -0.00002 -0.00011 -0.00013 2.92299 R76 2.91743 0.00005 0.00011 0.00012 0.00023 2.91766 R77 2.07159 -0.00002 0.00000 -0.00005 -0.00005 2.07155 R78 2.75544 0.00001 0.00003 -0.00004 -0.00001 2.75543 R79 2.59279 0.00000 -0.00003 0.00009 0.00005 2.59285 R80 2.90939 -0.00002 -0.00007 0.00003 -0.00005 2.90934 R81 2.07768 0.00002 0.00001 0.00003 0.00004 2.07772 R82 2.68793 -0.00007 0.00000 -0.00022 -0.00021 2.68772 R83 2.90132 0.00002 0.00000 -0.00001 -0.00002 2.90130 R84 2.07116 -0.00001 -0.00002 0.00000 -0.00002 2.07114 R85 2.67381 -0.00001 0.00005 -0.00009 -0.00004 2.67377 R86 2.07117 -0.00001 -0.00001 -0.00003 -0.00003 2.07114 R87 1.84400 0.00003 0.00002 0.00003 0.00004 1.84404 R88 1.83440 0.00005 0.00005 -0.00001 0.00004 1.83444 R89 1.85020 0.00000 0.00000 0.00000 0.00000 1.85020 R90 2.52925 0.00002 0.00002 0.00002 0.00003 2.52929 R91 2.28731 -0.00002 0.00001 -0.00003 -0.00002 2.28729 R92 1.85863 -0.00002 -0.00001 -0.00002 -0.00003 1.85860 A1 2.15643 0.00001 0.00004 -0.00004 0.00000 2.15643 A2 2.10353 0.00000 0.00000 0.00000 0.00000 2.10353 A3 2.02161 -0.00001 -0.00004 0.00004 0.00000 2.02161 A4 1.92653 0.00000 -0.00003 0.00005 0.00002 1.92655 A5 1.89948 -0.00001 0.00002 -0.00013 -0.00011 1.89937 A6 1.92580 0.00000 0.00003 0.00001 0.00004 1.92584 A7 1.87769 0.00000 -0.00004 -0.00004 -0.00008 1.87761 A8 1.96498 0.00000 0.00003 0.00002 0.00004 1.96502 A9 1.86674 0.00001 0.00000 0.00008 0.00008 1.86681 A10 1.89040 0.00001 0.00002 0.00001 0.00003 1.89044 A11 1.89387 0.00000 -0.00005 0.00011 0.00006 1.89393 A12 1.96156 0.00000 0.00003 -0.00003 0.00000 1.96157 A13 1.89915 0.00000 0.00002 -0.00002 0.00000 1.89915 A14 1.95175 -0.00001 -0.00001 -0.00003 -0.00004 1.95171 A15 1.86546 0.00000 -0.00001 -0.00004 -0.00005 1.86541 A16 1.92438 0.00000 -0.00002 0.00003 0.00001 1.92439 A17 1.87433 0.00000 -0.00001 -0.00004 -0.00005 1.87429 A18 1.85901 0.00000 0.00002 -0.00002 0.00000 1.85902 A19 1.91189 0.00000 0.00001 -0.00001 0.00000 1.91189 A20 1.96537 0.00000 0.00002 0.00001 0.00003 1.96539 A21 1.92620 0.00000 -0.00002 0.00002 0.00000 1.92619 A22 2.13166 0.00000 -0.00001 0.00003 0.00002 2.13168 A23 2.05383 0.00000 0.00000 0.00002 0.00002 2.05385 A24 2.09722 0.00000 0.00000 -0.00004 -0.00004 2.09718 A25 2.01494 -0.00001 0.00004 -0.00009 -0.00005 2.01488 A26 2.05931 0.00006 0.00001 0.00013 0.00014 2.05944 A27 1.88357 -0.00001 0.00001 -0.00007 -0.00006 1.88350 A28 1.88725 0.00000 0.00000 -0.00002 -0.00002 1.88723 A29 2.09476 -0.00005 -0.00002 -0.00010 -0.00012 2.09464 A30 2.09858 0.00002 0.00002 0.00006 0.00008 2.09865 A31 2.08978 0.00002 0.00000 0.00005 0.00005 2.08982 A32 2.15777 -0.00001 0.00005 -0.00003 0.00002 2.15779 A33 1.94275 0.00001 0.00003 -0.00003 0.00000 1.94275 A34 1.93387 0.00000 0.00001 0.00002 0.00002 1.93390 A35 1.82934 0.00001 0.00003 0.00000 0.00002 1.82937 A36 1.92552 -0.00001 -0.00003 -0.00004 -0.00007 1.92545 A37 1.90481 -0.00001 -0.00002 0.00001 -0.00001 1.90481 A38 1.92531 0.00001 -0.00001 0.00005 0.00003 1.92534 A39 1.89624 -0.00001 0.00002 -0.00009 -0.00007 1.89618 A40 1.94063 0.00000 -0.00003 -0.00002 -0.00005 1.94057 A41 1.95033 0.00004 0.00009 0.00006 0.00015 1.95048 A42 1.90793 0.00001 -0.00003 -0.00002 -0.00005 1.90788 A43 1.85523 0.00000 0.00003 -0.00005 -0.00003 1.85520 A44 1.91112 -0.00003 -0.00008 0.00012 0.00004 1.91116 A45 1.92703 0.00001 0.00006 0.00007 0.00013 1.92716 A46 1.95734 -0.00001 0.00002 -0.00014 -0.00012 1.95722 A47 1.88317 -0.00001 -0.00006 -0.00004 -0.00010 1.88307 A48 1.82616 0.00001 -0.00005 0.00018 0.00013 1.82629 A49 1.91451 0.00001 0.00001 0.00008 0.00008 1.91459 A50 1.95558 -0.00002 0.00004 -0.00014 -0.00010 1.95549 A51 1.92463 0.00002 0.00002 0.00006 0.00008 1.92472 A52 1.85523 0.00000 0.00002 -0.00010 -0.00008 1.85515 A53 1.95934 -0.00001 0.00004 -0.00007 -0.00003 1.95931 A54 1.88883 0.00000 -0.00004 0.00010 0.00006 1.88889 A55 1.89944 -0.00002 0.00001 -0.00017 -0.00016 1.89928 A56 1.93506 0.00001 -0.00005 0.00020 0.00015 1.93521 A57 1.91634 0.00000 0.00000 -0.00009 -0.00009 1.91624 A58 1.88182 -0.00001 -0.00002 -0.00001 -0.00003 1.88179 A59 1.96755 0.00001 -0.00003 0.00004 0.00001 1.96756 A60 1.89998 0.00001 -0.00002 -0.00001 -0.00003 1.89995 A61 1.94585 -0.00001 0.00005 0.00004 0.00009 1.94594 A62 1.84898 0.00000 0.00002 0.00004 0.00006 1.84904 A63 1.90291 0.00002 -0.00002 0.00007 0.00005 1.90296 A64 1.88570 -0.00003 0.00005 -0.00017 -0.00012 1.88558 A65 1.92022 0.00002 0.00000 0.00019 0.00018 1.92040 A66 1.92042 -0.00002 -0.00008 -0.00020 -0.00028 1.92014 A67 1.91514 0.00001 0.00002 0.00004 0.00006 1.91521 A68 1.91917 0.00000 0.00003 0.00007 0.00010 1.91928 A69 1.97386 0.00000 -0.00001 -0.00011 -0.00012 1.97374 A70 2.03404 -0.00004 0.00004 -0.00009 -0.00006 2.03399 A71 1.90527 -0.00002 0.00011 -0.00017 -0.00007 1.90520 A72 1.87409 -0.00002 0.00004 -0.00007 -0.00003 1.87406 A73 1.96492 -0.00002 -0.00012 0.00006 -0.00005 1.96486 A74 2.14542 0.00003 0.00011 -0.00007 0.00004 2.14546 A75 2.17120 -0.00002 -0.00004 -0.00001 -0.00005 2.17115 A76 2.01269 0.00000 0.00000 0.00000 0.00000 2.01269 A77 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A78 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A79 1.83852 0.00000 0.00001 0.00001 0.00002 1.83854 A80 1.90500 0.00000 0.00000 -0.00001 -0.00001 1.90499 A81 1.93393 0.00000 -0.00001 0.00000 -0.00001 1.93392 A82 1.93318 0.00000 0.00000 0.00001 0.00000 1.93318 A83 1.90071 -0.00002 -0.00005 -0.00001 -0.00006 1.90065 A84 1.91363 0.00001 0.00014 -0.00005 0.00010 1.91373 A85 1.91136 0.00007 -0.00005 0.00020 0.00015 1.91151 A86 1.91012 0.00001 0.00004 -0.00002 0.00002 1.91014 A87 1.88583 -0.00003 -0.00010 -0.00011 -0.00021 1.88562 A88 1.94158 -0.00004 0.00002 -0.00002 0.00000 1.94158 A89 1.93654 0.00000 -0.00002 -0.00004 -0.00006 1.93648 A90 1.95812 0.00000 0.00009 -0.00007 0.00001 1.95813 A91 1.89266 0.00001 0.00003 0.00000 0.00003 1.89269 A92 1.81937 0.00000 0.00000 0.00003 0.00002 1.81939 A93 1.93323 -0.00002 -0.00002 -0.00008 -0.00011 1.93313 A94 1.92386 0.00000 -0.00007 0.00016 0.00009 1.92395 A95 1.90062 0.00001 0.00000 -0.00015 -0.00015 1.90047 A96 1.87796 -0.00001 -0.00002 0.00002 0.00000 1.87796 A97 1.96165 0.00000 -0.00001 -0.00001 -0.00002 1.96163 A98 1.89795 0.00000 0.00005 0.00003 0.00008 1.89803 A99 1.88428 -0.00001 0.00002 -0.00003 -0.00001 1.88427 A100 1.94031 0.00001 -0.00004 0.00014 0.00010 1.94041 A101 1.91936 0.00000 -0.00005 -0.00016 -0.00022 1.91914 A102 1.91264 -0.00001 0.00007 0.00001 0.00009 1.91273 A103 1.91117 0.00002 0.00000 0.00002 0.00003 1.91120 A104 1.90487 0.00001 0.00005 0.00003 0.00008 1.90495 A105 1.95943 -0.00002 -0.00003 -0.00003 -0.00006 1.95937 A106 1.85504 0.00000 -0.00004 0.00014 0.00011 1.85514 A107 1.88396 0.00003 -0.00003 0.00003 0.00000 1.88396 A108 1.92717 -0.00003 0.00009 -0.00012 -0.00003 1.92714 A109 1.92632 0.00000 -0.00004 0.00009 0.00005 1.92637 A110 1.91632 0.00000 0.00003 -0.00006 -0.00004 1.91628 A111 1.89808 0.00000 -0.00009 0.00009 0.00001 1.89808 A112 1.91159 0.00001 0.00004 -0.00003 0.00001 1.91160 A113 1.95174 0.00001 0.00004 0.00002 0.00006 1.95181 A114 2.04830 -0.00008 -0.00005 -0.00016 -0.00021 2.04809 A115 1.86504 -0.00001 -0.00003 -0.00001 -0.00005 1.86499 A116 1.87361 0.00002 0.00001 0.00016 0.00017 1.87378 A117 1.98332 -0.00003 0.00000 0.00000 0.00000 1.98332 A118 2.11423 0.00004 0.00001 0.00002 0.00003 2.11425 A119 2.18562 -0.00001 -0.00001 -0.00002 -0.00003 2.18558 A120 2.02112 0.00004 -0.00006 0.00011 0.00005 2.02118 A121 1.92606 -0.00002 -0.00003 -0.00005 -0.00008 1.92597 A122 1.90314 0.00001 0.00004 -0.00002 0.00002 1.90316 A123 1.83500 0.00000 -0.00003 0.00000 -0.00002 1.83498 A124 1.92359 0.00002 0.00002 0.00012 0.00014 1.92373 A125 1.93684 0.00000 0.00000 -0.00002 -0.00002 1.93681 A126 1.93725 0.00000 0.00000 -0.00004 -0.00004 1.93722 A127 1.88481 -0.00001 0.00000 -0.00005 -0.00006 1.88475 A128 1.97782 0.00001 -0.00001 0.00002 0.00001 1.97783 A129 1.97402 -0.00002 0.00003 -0.00004 0.00000 1.97401 A130 1.83180 0.00000 -0.00003 0.00000 -0.00004 1.83176 A131 1.86283 0.00002 0.00000 0.00005 0.00005 1.86288 A132 1.92279 0.00000 0.00001 0.00002 0.00003 1.92282 A133 1.92219 -0.00001 -0.00001 -0.00003 -0.00004 1.92215 A134 1.90509 0.00000 0.00001 0.00000 0.00002 1.90511 A135 1.97519 -0.00001 -0.00003 0.00008 0.00005 1.97524 A136 1.88154 0.00001 0.00002 0.00003 0.00006 1.88160 A137 1.88808 0.00001 0.00002 -0.00015 -0.00013 1.88796 A138 1.88924 0.00000 -0.00002 0.00006 0.00004 1.88928 A139 1.94642 0.00001 0.00004 -0.00006 -0.00002 1.94640 A140 1.88952 -0.00001 -0.00005 0.00001 -0.00004 1.88948 A141 1.87180 -0.00001 0.00005 0.00002 0.00008 1.87188 A142 1.90475 0.00001 0.00002 0.00005 0.00007 1.90482 A143 1.92980 0.00000 -0.00004 -0.00008 -0.00012 1.92968 A144 1.92101 0.00000 -0.00003 0.00005 0.00003 1.92104 A145 1.93437 -0.00001 -0.00001 -0.00013 -0.00014 1.93423 A146 1.86448 -0.00001 0.00006 -0.00008 -0.00002 1.86446 A147 1.94371 0.00000 -0.00010 0.00000 -0.00010 1.94361 A148 1.87090 0.00001 0.00013 0.00003 0.00015 1.87106 A149 1.99487 0.00001 -0.00005 0.00012 0.00008 1.99494 A150 1.84712 0.00000 -0.00001 0.00005 0.00004 1.84716 A151 1.89584 0.00002 0.00005 0.00011 0.00016 1.89600 A152 1.94675 -0.00002 -0.00014 0.00000 -0.00014 1.94661 A153 1.90395 -0.00001 -0.00001 -0.00009 -0.00010 1.90385 A154 1.89189 0.00001 0.00008 -0.00005 0.00003 1.89191 A155 1.90855 -0.00001 -0.00001 0.00000 -0.00001 1.90854 A156 1.91646 0.00001 0.00003 0.00003 0.00007 1.91652 A157 1.98191 -0.00002 -0.00003 -0.00012 -0.00015 1.98177 A158 1.86245 0.00000 0.00002 0.00004 0.00006 1.86251 A159 1.87569 -0.00010 -0.00018 -0.00028 -0.00046 1.87523 A160 1.88919 -0.00002 -0.00001 -0.00007 -0.00009 1.88910 A161 1.97789 0.00000 -0.00002 0.00001 -0.00001 1.97787 A162 2.15968 0.00000 0.00006 -0.00007 -0.00001 2.15967 A163 2.14525 0.00000 -0.00005 0.00006 0.00001 2.14526 A164 1.86256 0.00001 0.00002 0.00004 0.00006 1.86262 D1 0.00268 0.00000 0.00003 -0.00002 0.00002 0.00270 D2 -3.10566 0.00001 0.00008 -0.00008 0.00000 -3.10566 D3 3.08085 0.00000 0.00001 -0.00007 -0.00006 3.08080 D4 -0.02749 0.00000 0.00006 -0.00013 -0.00007 -0.02756 D5 -0.30934 0.00000 0.00018 -0.00042 -0.00024 -0.30958 D6 2.89295 0.00000 0.00020 -0.00037 -0.00017 2.89278 D7 2.63309 0.00000 -0.00040 0.00010 -0.00031 2.63278 D8 -0.52135 0.00002 -0.00037 0.00039 0.00002 -0.52133 D9 -0.56722 -0.00001 -0.00042 0.00004 -0.00037 -0.56759 D10 2.56153 0.00001 -0.00039 0.00034 -0.00004 2.56148 D11 0.94631 0.00000 0.00003 -0.00024 -0.00021 0.94610 D12 -1.11267 0.00000 0.00003 -0.00029 -0.00026 -1.11293 D13 3.11138 0.00000 0.00005 -0.00029 -0.00024 3.11114 D14 -1.11063 0.00000 0.00009 -0.00015 -0.00006 -1.11069 D15 3.11357 0.00000 0.00008 -0.00019 -0.00011 3.11347 D16 1.05444 0.00000 0.00011 -0.00020 -0.00008 1.05435 D17 3.12932 0.00000 0.00006 -0.00018 -0.00012 3.12921 D18 1.07034 0.00000 0.00006 -0.00022 -0.00016 1.07018 D19 -0.98879 0.00000 0.00009 -0.00023 -0.00014 -0.98893 D20 0.86298 0.00000 -0.00024 0.00048 0.00024 0.86321 D21 -1.22461 0.00001 -0.00019 0.00051 0.00032 -1.22429 D22 2.94349 0.00000 -0.00020 0.00047 0.00027 2.94376 D23 -2.81043 0.00000 -0.00001 -0.00029 -0.00030 -2.81073 D24 -0.64948 0.00000 -0.00001 -0.00020 -0.00021 -0.64969 D25 1.40934 0.00001 -0.00005 -0.00019 -0.00024 1.40910 D26 0.80389 0.00000 0.00012 -0.00022 -0.00010 0.80379 D27 2.88593 0.00000 0.00012 -0.00023 -0.00011 2.88581 D28 -1.33356 0.00000 0.00010 -0.00024 -0.00014 -1.33370 D29 2.85950 0.00000 0.00008 -0.00010 -0.00001 2.85949 D30 -1.34165 0.00000 0.00008 -0.00011 -0.00003 -1.34168 D31 0.72205 0.00000 0.00006 -0.00011 -0.00006 0.72199 D32 -1.36704 0.00000 0.00007 -0.00017 -0.00010 -1.36714 D33 0.71500 0.00000 0.00007 -0.00018 -0.00011 0.71488 D34 2.77869 0.00000 0.00005 -0.00019 -0.00014 2.77855 D35 -0.89031 0.00000 -0.00022 0.00048 0.00026 -0.89005 D36 1.24032 0.00001 -0.00017 0.00045 0.00028 1.24060 D37 -2.96617 0.00000 -0.00016 0.00039 0.00022 -2.96595 D38 -0.27501 0.00000 -0.00017 0.00035 0.00018 -0.27483 D39 2.83253 0.00000 -0.00022 0.00041 0.00019 2.83273 D40 -2.33407 0.00001 -0.00016 0.00038 0.00022 -2.33385 D41 0.77347 0.00000 -0.00020 0.00044 0.00024 0.77371 D42 1.79861 0.00001 -0.00014 0.00035 0.00021 1.79882 D43 -1.37704 0.00000 -0.00019 0.00042 0.00022 -1.37682 D44 2.87431 0.00001 -0.00072 0.00123 0.00051 2.87482 D45 0.76290 0.00000 -0.00072 0.00120 0.00047 0.76337 D46 -1.37961 0.00000 -0.00073 0.00118 0.00046 -1.37915 D47 2.09179 0.00003 0.00057 0.00002 0.00059 2.09238 D48 -2.10457 0.00001 0.00049 -0.00028 0.00020 -2.10436 D49 -0.00924 0.00001 0.00056 -0.00019 0.00036 -0.00887 D50 -0.33847 0.00000 0.00029 -0.00038 -0.00010 -0.33857 D51 2.81590 -0.00002 0.00025 -0.00068 -0.00043 2.81548 D52 -0.59019 0.00001 -0.00002 0.00002 0.00000 -0.59019 D53 1.55943 -0.00001 -0.00003 -0.00004 -0.00007 1.55936 D54 -2.64708 0.00000 -0.00003 0.00002 -0.00001 -2.64708 D55 -3.10686 -0.00004 -0.00024 -0.00069 -0.00093 -3.10778 D56 1.11117 -0.00001 -0.00024 -0.00040 -0.00064 1.11053 D57 -1.00271 0.00000 -0.00024 -0.00039 -0.00063 -1.00334 D58 1.07588 -0.00004 -0.00020 -0.00060 -0.00080 1.07508 D59 -0.98928 -0.00001 -0.00020 -0.00031 -0.00051 -0.98980 D60 -3.10316 0.00000 -0.00021 -0.00030 -0.00050 -3.10366 D61 -1.06543 -0.00003 -0.00014 -0.00078 -0.00092 -1.06634 D62 -3.13059 0.00000 -0.00014 -0.00049 -0.00063 -3.13122 D63 1.03872 0.00001 -0.00015 -0.00048 -0.00062 1.03810 D64 1.05111 0.00000 0.00012 0.00026 0.00038 1.05149 D65 -1.04242 0.00001 0.00012 0.00040 0.00052 -1.04190 D66 -3.06833 0.00003 0.00015 0.00041 0.00056 -3.06777 D67 2.71149 0.00003 0.00149 -0.00156 -0.00007 2.71142 D68 -0.48931 -0.00005 0.00064 -0.00184 -0.00120 -0.49051 D69 -1.50564 0.00003 0.00158 -0.00167 -0.00009 -1.50573 D70 1.57674 -0.00004 0.00073 -0.00195 -0.00122 1.57552 D71 0.55345 0.00003 0.00152 -0.00166 -0.00014 0.55331 D72 -2.64735 -0.00005 0.00067 -0.00194 -0.00127 -2.64862 D73 2.97643 0.00001 -0.00016 0.00036 0.00021 2.97663 D74 0.93292 0.00000 -0.00013 0.00027 0.00014 0.93307 D75 -1.18560 -0.00001 -0.00010 0.00014 0.00004 -1.18556 D76 0.94730 0.00000 -0.00014 0.00018 0.00004 0.94734 D77 -1.09620 -0.00002 -0.00011 0.00009 -0.00002 -1.09622 D78 3.06846 -0.00002 -0.00008 -0.00005 -0.00013 3.06833 D79 -1.21465 0.00003 -0.00016 0.00047 0.00032 -1.21433 D80 3.02503 0.00002 -0.00013 0.00038 0.00025 3.02529 D81 0.90651 0.00001 -0.00010 0.00025 0.00015 0.90665 D82 -1.02920 0.00001 0.00007 -0.00011 -0.00004 -1.02924 D83 -3.11830 -0.00001 0.00002 -0.00023 -0.00021 -3.11851 D84 1.09175 -0.00002 0.00002 -0.00036 -0.00034 1.09141 D85 -2.77370 -0.00001 -0.00021 0.00028 0.00007 -2.77363 D86 -0.67371 0.00000 -0.00018 0.00039 0.00021 -0.67350 D87 1.34646 0.00001 -0.00021 0.00058 0.00036 1.34683 D88 -0.89737 -0.00002 0.00002 -0.00031 -0.00029 -0.89766 D89 1.17023 -0.00001 -0.00002 -0.00038 -0.00040 1.16983 D90 -3.07827 -0.00001 -0.00003 -0.00031 -0.00034 -3.07861 D91 1.12518 -0.00001 0.00003 -0.00033 -0.00031 1.12487 D92 -3.09041 0.00000 -0.00001 -0.00041 -0.00042 -3.09082 D93 -1.05572 -0.00001 -0.00002 -0.00034 -0.00036 -1.05609 D94 -3.05372 -0.00001 -0.00005 -0.00014 -0.00019 -3.05391 D95 -0.98612 0.00000 -0.00009 -0.00021 -0.00030 -0.98642 D96 1.04856 0.00000 -0.00010 -0.00015 -0.00024 1.04832 D97 0.57647 0.00002 -0.00160 0.00286 0.00126 0.57774 D98 2.71198 0.00002 -0.00153 0.00277 0.00123 2.71322 D99 -1.49564 0.00002 -0.00161 0.00290 0.00129 -1.49435 D100 -1.15115 0.00000 0.00016 0.00037 0.00053 -1.15062 D101 0.92459 0.00000 0.00012 0.00024 0.00036 0.92494 D102 3.03605 -0.00001 0.00011 0.00021 0.00032 3.03637 D103 3.07569 0.00000 0.00020 0.00044 0.00064 3.07633 D104 -1.13176 0.00000 0.00016 0.00031 0.00047 -1.13129 D105 0.97970 0.00000 0.00016 0.00028 0.00043 0.98014 D106 1.04220 0.00000 0.00016 0.00038 0.00054 1.04274 D107 3.11793 0.00000 0.00012 0.00025 0.00037 3.11830 D108 -1.05379 0.00000 0.00011 0.00022 0.00033 -1.05346 D109 1.36169 0.00002 0.00007 0.00067 0.00075 1.36243 D110 -0.80303 0.00002 0.00006 0.00074 0.00079 -0.80224 D111 -2.86737 0.00001 0.00004 0.00071 0.00075 -2.86662 D112 2.31298 0.00003 0.00074 -0.00051 0.00023 2.31321 D113 -1.87533 0.00004 0.00080 -0.00064 0.00016 -1.87516 D114 0.24075 0.00002 0.00089 -0.00070 0.00019 0.24094 D115 3.10224 -0.00003 -0.00042 -0.00009 -0.00050 3.10174 D116 0.02089 0.00004 0.00044 0.00020 0.00064 0.02153 D117 -1.06968 0.00000 -0.00001 -0.00006 -0.00007 -1.06975 D118 1.03766 0.00000 -0.00001 -0.00007 -0.00009 1.03757 D119 3.12494 0.00000 -0.00001 -0.00006 -0.00007 3.12487 D120 -2.61191 0.00000 0.00060 -0.00058 0.00002 -2.61189 D121 1.56958 0.00001 0.00050 -0.00042 0.00008 1.56966 D122 -0.52176 0.00001 0.00049 -0.00040 0.00009 -0.52167 D123 1.58174 0.00000 0.00050 -0.00053 -0.00002 1.58171 D124 -0.51996 0.00001 0.00040 -0.00036 0.00004 -0.51992 D125 -2.61130 0.00001 0.00039 -0.00035 0.00004 -2.61125 D126 -0.55317 -0.00001 0.00042 -0.00061 -0.00018 -0.55335 D127 -2.65487 0.00001 0.00032 -0.00044 -0.00012 -2.65499 D128 1.53698 0.00001 0.00031 -0.00043 -0.00012 1.53687 D129 1.25324 -0.00002 -0.00034 -0.00002 -0.00036 1.25288 D130 -0.83053 0.00000 -0.00039 0.00003 -0.00036 -0.83089 D131 -2.91314 0.00005 -0.00030 0.00019 -0.00011 -2.91325 D132 2.11350 0.00002 -0.00016 0.00022 0.00006 2.11356 D133 -1.02101 0.00000 -0.00034 0.00030 -0.00003 -1.02105 D134 -2.10167 0.00002 -0.00031 0.00026 -0.00005 -2.10172 D135 1.04700 0.00000 -0.00048 0.00034 -0.00014 1.04685 D136 -0.00463 -0.00001 -0.00032 0.00016 -0.00016 -0.00479 D137 -3.13914 -0.00003 -0.00049 0.00024 -0.00025 -3.13940 D138 1.59904 0.00000 0.00007 -0.00104 -0.00096 1.59808 D139 -0.45530 0.00000 0.00003 -0.00100 -0.00098 -0.45628 D140 -2.59713 0.00000 0.00010 -0.00119 -0.00109 -2.59822 D141 -0.42818 -0.00001 0.00004 -0.00100 -0.00097 -0.42914 D142 -2.48252 0.00000 -0.00001 -0.00097 -0.00098 -2.48350 D143 1.65883 -0.00001 0.00006 -0.00115 -0.00109 1.65774 D144 -2.55720 -0.00001 0.00005 -0.00117 -0.00111 -2.55831 D145 1.67165 -0.00001 0.00000 -0.00113 -0.00113 1.67052 D146 -0.47019 -0.00002 0.00007 -0.00131 -0.00124 -0.47143 D147 -0.72072 0.00001 0.00008 0.00075 0.00083 -0.71989 D148 -2.81748 0.00001 0.00006 0.00082 0.00088 -2.81660 D149 1.39041 0.00002 0.00012 0.00082 0.00094 1.39135 D150 -2.43765 0.00000 0.00029 -0.00069 -0.00040 -2.43805 D151 -0.30868 -0.00001 0.00027 -0.00079 -0.00052 -0.30920 D152 1.69571 -0.00001 0.00021 -0.00071 -0.00050 1.69521 D153 1.08101 0.00000 0.00005 0.00066 0.00071 1.08172 D154 -3.10823 0.00000 0.00013 0.00060 0.00073 -3.10750 D155 -1.07985 0.00001 0.00013 0.00079 0.00092 -1.07893 D156 3.12266 -0.00001 0.00006 0.00061 0.00067 3.12333 D157 -1.06658 0.00000 0.00013 0.00056 0.00069 -1.06589 D158 0.96181 0.00001 0.00013 0.00075 0.00088 0.96268 D159 -1.05345 -0.00001 0.00005 0.00078 0.00083 -1.05262 D160 1.04050 0.00000 0.00012 0.00072 0.00085 1.04134 D161 3.06888 0.00001 0.00012 0.00091 0.00104 3.06992 D162 1.09570 0.00001 0.00052 0.00009 0.00060 1.09631 D163 -3.09099 0.00002 0.00052 -0.00013 0.00039 -3.09059 D164 -1.01060 0.00001 0.00057 -0.00003 0.00055 -1.01005 D165 -2.65973 -0.00002 -0.00034 0.00014 -0.00020 -2.65992 D166 -0.58442 0.00000 -0.00030 0.00007 -0.00024 -0.58466 D167 1.49865 0.00000 -0.00037 0.00012 -0.00025 1.49840 D168 1.52480 -0.00002 -0.00042 0.00021 -0.00022 1.52458 D169 -2.68308 0.00001 -0.00039 0.00013 -0.00026 -2.68334 D170 -0.60000 0.00000 -0.00046 0.00019 -0.00027 -0.60027 D171 -0.52723 -0.00001 -0.00039 0.00003 -0.00036 -0.52759 D172 1.54807 0.00001 -0.00036 -0.00004 -0.00040 1.54767 D173 -2.65204 0.00001 -0.00042 0.00001 -0.00041 -2.65245 D174 1.50619 0.00000 -0.00014 0.00041 0.00027 1.50646 D175 -0.63095 0.00000 -0.00005 0.00062 0.00057 -0.63037 D176 -2.71241 0.00000 -0.00007 0.00052 0.00045 -2.71196 D177 2.72887 -0.00002 -0.00056 -0.00047 -0.00103 2.72784 D178 -1.47020 -0.00001 -0.00052 -0.00046 -0.00098 -1.47119 D179 0.64984 -0.00002 -0.00057 -0.00049 -0.00106 0.64878 D180 -3.02713 -0.00004 -0.00014 -0.00041 -0.00056 -3.02769 D181 0.10705 -0.00002 0.00004 -0.00050 -0.00046 0.10659 D182 -0.97470 -0.00002 -0.00077 -0.00065 -0.00142 -0.97611 D183 1.14052 0.00000 -0.00074 -0.00055 -0.00129 1.13923 D184 -3.06430 -0.00001 -0.00074 -0.00060 -0.00133 -3.06564 D185 -2.57408 0.00000 0.00056 -0.00042 0.00014 -2.57395 D186 1.59099 0.00000 0.00065 -0.00045 0.00020 1.59119 D187 -0.49794 -0.00001 0.00057 -0.00046 0.00011 -0.49783 D188 1.68776 0.00001 0.00061 -0.00039 0.00021 1.68798 D189 -0.43035 0.00001 0.00070 -0.00042 0.00028 -0.43007 D190 -2.51928 0.00000 0.00062 -0.00043 0.00018 -2.51909 D191 -0.51667 0.00000 0.00058 -0.00041 0.00016 -0.51651 D192 -2.63479 0.00001 0.00067 -0.00044 0.00023 -2.63456 D193 1.55947 -0.00001 0.00059 -0.00045 0.00013 1.55960 D194 -0.68231 -0.00001 -0.00065 0.00026 -0.00039 -0.68270 D195 -2.73481 0.00000 -0.00062 0.00032 -0.00030 -2.73511 D196 1.54902 -0.00002 -0.00060 0.00025 -0.00036 1.54866 D197 2.46408 0.00002 0.00095 -0.00013 0.00081 2.46489 D198 -0.70607 0.00000 0.00062 -0.00030 0.00032 -0.70575 D199 -1.74891 0.00001 0.00096 -0.00019 0.00077 -1.74813 D200 1.36413 -0.00001 0.00063 -0.00035 0.00028 1.36441 D201 0.23065 0.00001 0.00093 -0.00015 0.00077 0.23143 D202 -2.93949 0.00000 0.00060 -0.00032 0.00028 -2.93921 D203 1.59558 0.00001 0.00069 -0.00023 0.00047 1.59605 D204 -0.50015 0.00000 0.00068 -0.00026 0.00041 -0.49974 D205 -2.57245 0.00001 0.00071 -0.00035 0.00036 -2.57209 D206 -0.46688 0.00000 0.00066 -0.00025 0.00041 -0.46646 D207 -2.56261 -0.00001 0.00064 -0.00029 0.00036 -2.56225 D208 1.64828 0.00000 0.00067 -0.00037 0.00030 1.64859 D209 -2.57189 0.00001 0.00070 -0.00039 0.00031 -2.57158 D210 1.61557 -0.00001 0.00068 -0.00042 0.00026 1.61582 D211 -0.45673 0.00000 0.00071 -0.00050 0.00020 -0.45653 D212 1.17639 0.00000 -0.00011 0.00009 -0.00002 1.17637 D213 -0.91138 0.00000 -0.00012 0.00011 -0.00001 -0.91140 D214 -2.94996 -0.00002 -0.00014 0.00023 0.00008 -2.94987 D215 0.56493 0.00002 0.00009 0.00128 0.00138 0.56631 D216 2.69978 0.00001 0.00008 0.00119 0.00127 2.70106 D217 -1.54906 0.00003 0.00011 0.00118 0.00129 -1.54776 D218 -0.59884 -0.00001 -0.00055 0.00005 -0.00050 -0.59933 D219 1.43371 0.00000 -0.00036 -0.00004 -0.00040 1.43331 D220 -2.84041 -0.00001 -0.00039 -0.00002 -0.00041 -2.84082 D221 1.48790 -0.00001 -0.00057 0.00006 -0.00051 1.48739 D222 -2.76274 0.00000 -0.00039 -0.00002 -0.00041 -2.76314 D223 -0.75367 -0.00001 -0.00041 0.00000 -0.00042 -0.75409 D224 -2.67987 0.00000 -0.00061 0.00011 -0.00050 -2.68038 D225 -0.64733 0.00001 -0.00043 0.00003 -0.00040 -0.64773 D226 1.36174 0.00000 -0.00046 0.00005 -0.00041 1.36133 D227 -3.00694 0.00000 0.00046 0.00125 0.00171 -3.00523 D228 -0.88134 0.00000 0.00052 0.00115 0.00167 -0.87968 D229 1.22441 0.00001 0.00050 0.00119 0.00170 1.22610 D230 -1.01616 -0.00002 -0.00015 0.00018 0.00003 -1.01613 D231 1.07029 0.00000 -0.00013 0.00029 0.00016 1.07045 D232 -3.12892 0.00000 -0.00007 0.00028 0.00020 -3.12872 D233 -3.04473 -0.00001 -0.00029 0.00033 0.00004 -3.04470 D234 -0.95828 0.00001 -0.00027 0.00044 0.00017 -0.95812 D235 1.12568 0.00001 -0.00021 0.00043 0.00021 1.12590 D236 1.19747 -0.00002 -0.00034 0.00018 -0.00016 1.19731 D237 -2.99926 0.00000 -0.00032 0.00028 -0.00003 -2.99929 D238 -0.91529 -0.00001 -0.00026 0.00027 0.00001 -0.91528 D239 1.09925 0.00000 0.00007 0.00032 0.00040 1.09965 D240 -1.10954 0.00001 0.00022 0.00040 0.00061 -1.10893 D241 3.11902 -0.00001 0.00009 0.00026 0.00035 3.11937 D242 -0.01617 -0.00001 -0.00024 0.00004 -0.00020 -0.01636 D243 -3.12947 0.00001 0.00009 0.00021 0.00030 -3.12918 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007677 0.001800 NO RMS Displacement 0.001729 0.001200 NO Predicted change in Energy=-6.407904D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 16:30:09 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 -7.385932 0.829575 0.724689 2 6 0 -5.544885 -0.110705 -0.493994 3 6 0 -6.419232 -0.039605 -1.746300 4 6 0 -7.849758 -0.456893 -1.361645 5 6 0 -8.270881 0.234311 -0.092356 6 1 0 -6.030951 -0.748713 -2.481240 7 1 0 -8.513363 -0.152233 -2.184054 8 1 0 -9.321021 0.291812 0.174448 9 1 0 -5.616400 -1.102511 -0.034559 10 8 0 -6.036832 0.866448 0.482781 11 8 0 -4.244579 0.241304 -0.795920 12 8 0 -6.389217 1.237093 -2.352108 13 1 0 -6.577168 1.897956 -1.665761 14 8 0 -7.837221 -1.884689 -1.233601 15 1 0 -8.642143 -2.152658 -0.763065 16 6 0 -7.855667 1.579645 1.947958 17 8 0 -7.063176 1.663026 3.031618 18 8 0 -8.939893 2.118986 1.953755 19 6 0 -5.961955 0.768488 3.286057 20 1 0 -6.175128 -0.239543 2.917601 21 1 0 -5.042387 1.148843 2.838658 22 1 0 -5.870809 0.740202 4.373765 23 6 0 -2.207223 -1.055240 -0.613032 24 6 0 -0.865968 0.778558 -1.277991 25 6 0 -1.764079 1.797693 -0.546658 26 6 0 -2.499098 1.118903 0.620598 27 6 0 -3.205896 -0.154967 0.121526 28 1 0 -1.436140 -1.382380 0.101957 29 1 0 -2.514712 2.129485 -1.279645 30 1 0 -1.751175 0.838347 1.369806 31 1 0 -3.639660 -0.697363 0.967247 32 1 0 -0.472274 1.211940 -2.205930 33 8 0 -1.584775 -0.360901 -1.693795 34 8 0 0.202839 0.445904 -0.417085 35 8 0 -1.027921 2.898261 -0.044752 36 1 0 -0.286290 3.087492 -0.646140 37 8 0 -3.400133 1.987492 1.277793 38 1 0 -4.199412 2.049722 0.725164 39 6 0 -2.869751 -2.323543 -1.137474 40 8 0 -2.219758 -2.848232 -2.181747 41 8 0 -3.842254 -2.826509 -0.611284 42 6 0 -2.767024 -4.078997 -2.692989 43 1 0 -2.740028 -4.855940 -1.924778 44 1 0 -3.800138 -3.930233 -3.016115 45 1 0 -2.132951 -4.347575 -3.537599 46 6 0 2.600450 0.651896 -0.457055 47 6 0 3.729700 -1.272247 0.357362 48 6 0 2.961528 -2.043013 -0.752603 49 6 0 1.486857 -1.615378 -0.725192 50 6 0 1.369296 -0.095271 -1.030257 51 1 0 3.384951 0.681053 -1.220752 52 1 0 3.023001 -3.113893 -0.516567 53 1 0 0.928646 -2.176315 -1.478645 54 1 0 1.336933 0.058947 -2.112514 55 1 0 3.741508 -1.840419 1.291123 56 8 0 3.088108 -0.039897 0.702964 57 8 0 5.035992 -1.029466 -0.093637 58 8 0 3.468918 -1.774996 -2.043564 59 1 0 4.389487 -2.094920 -2.057460 60 8 0 0.915234 -1.959061 0.533820 61 1 0 1.096954 -1.225838 1.144452 62 6 0 2.214905 2.085533 -0.122597 63 8 0 2.398448 2.402818 1.156872 64 8 0 1.776343 2.834715 -0.975748 65 6 0 1.910942 3.705766 1.559496 66 1 0 2.354187 4.486018 0.937193 67 1 0 0.822653 3.722875 1.468299 68 1 0 2.217287 3.815300 2.599277 69 6 0 7.408453 -1.463946 0.085646 70 6 0 7.421751 0.891405 -0.452945 71 6 0 6.590255 1.302835 0.781214 72 6 0 6.289821 0.095372 1.687863 73 6 0 6.096027 -1.178779 0.853513 74 1 0 8.029271 -2.118913 0.707927 75 1 0 5.642085 1.734289 0.429528 76 1 0 7.175685 -0.059063 2.314448 77 1 0 5.870384 -2.024181 1.513509 78 1 0 6.757914 0.637254 -1.287460 79 8 0 8.204551 -0.295208 -0.128498 80 8 0 8.283317 1.872331 -0.874942 81 1 0 8.565904 2.359503 -0.078048 82 8 0 7.340405 2.283376 1.487395 83 1 0 6.881414 2.452747 2.325835 84 8 0 5.228581 0.373286 2.581437 85 1 0 4.419784 0.538016 2.054825 86 6 0 7.179951 -2.206074 -1.252098 87 8 0 7.979959 -1.780945 -2.237326 88 8 0 6.381674 -3.104674 -1.394560 89 1 0 8.532784 -1.059497 -1.861525 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1303417 0.0232192 0.0211825 Leave Link 202 at Sat Mar 29 16:30:09 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 7770.3667814155 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 Sat Mar 29 16:30:09 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= 1.00D-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= 704 704 704 704 704 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 16:30:11 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 Sat Mar 29 16:30:12 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= -0.000004 0.000016 0.000139 Rot= 1.000000 0.000018 -0.000001 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 Sat Mar 29 16:30:13 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= 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= -2856.97509011053 DIIS: error= 7.41D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97509011053 IErMin= 1 ErrMin= 7.41D-05 ErrMax= 7.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-06 BMatP= 8.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.386 Goal= None Shift= 0.000 RMSDP=5.96D-06 MaxDP=5.11D-04 OVMax= 5.01D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.96D-06 CP: 1.00D+00 E= -2856.97510599160 Delta-E= -0.000015881074 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97510599160 IErMin= 2 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 8.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.621D-01 0.106D+01 Coeff: -0.621D-01 0.106D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=6.76D-05 DE=-1.59D-05 OVMax= 9.86D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 9.21D-07 CP: 1.00D+00 1.08D+00 E= -2856.97510605595 Delta-E= -0.000000064341 Rises=F Damp=F DIIS: error= 8.38D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97510605595 IErMin= 3 ErrMin= 8.38D-06 ErrMax= 8.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 1.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-01 0.615D+00 0.432D+00 Coeff: -0.468D-01 0.615D+00 0.432D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.80D-07 MaxDP=4.85D-05 DE=-6.43D-08 OVMax= 7.06D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.27D-07 CP: 1.00D+00 1.09D+00 4.87D-01 E= -2856.97510620446 Delta-E= -0.000000148513 Rises=F Damp=F DIIS: error= 3.49D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97510620446 IErMin= 4 ErrMin= 3.49D-06 ErrMax= 3.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-08 BMatP= 1.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-01 0.196D+00 0.249D+00 0.572D+00 Coeff: -0.166D-01 0.196D+00 0.249D+00 0.572D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=1.73D-05 DE=-1.49D-07 OVMax= 2.69D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 1.00D+00 1.09D+00 5.48D-01 6.95D-01 E= -2856.97510621576 Delta-E= -0.000000011298 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97510621576 IErMin= 5 ErrMin= 1.35D-06 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-09 BMatP= 1.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-02 0.603D-01 0.115D+00 0.375D+00 0.456D+00 Coeff: -0.560D-02 0.603D-01 0.115D+00 0.375D+00 0.456D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.92D-08 MaxDP=5.63D-06 DE=-1.13D-08 OVMax= 8.19D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.50D-08 CP: 1.00D+00 1.09D+00 5.63D-01 7.71D-01 5.98D-01 E= -2856.97510621881 Delta-E= -0.000000003050 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97510621881 IErMin= 6 ErrMin= 2.82D-07 ErrMax= 2.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 3.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-04-0.404D-02 0.133D-01 0.795D-01 0.185D+00 0.726D+00 Coeff: 0.227D-04-0.404D-02 0.133D-01 0.795D-01 0.185D+00 0.726D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=1.20D-06 DE=-3.05D-09 OVMax= 2.00D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 1.09D+00 5.66D-01 7.85D-01 6.46D-01 CP: 7.82D-01 E= -2856.97510621905 Delta-E= -0.000000000246 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97510621905 IErMin= 7 ErrMin= 1.24D-07 ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-11 BMatP= 1.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.460D-03-0.740D-02-0.188D-02 0.144D-01 0.673D-01 0.409D+00 Coeff-Com: 0.518D+00 Coeff: 0.460D-03-0.740D-02-0.188D-02 0.144D-01 0.673D-01 0.409D+00 Coeff: 0.518D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.97D-09 MaxDP=8.12D-07 DE=-2.46D-10 OVMax= 1.27D-06 SCF Done: E(RB3LYP) = -2856.97510622 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0086 KE= 2.832507699351D+03 PE=-2.223289535712D+04 EE= 8.773045770135D+03 Leave Link 502 at Sat Mar 29 16:32:28 2014, MaxMem= 1048576000 cpu: 1070.6 (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 Sat Mar 29 16:32:29 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 Sat Mar 29 16:32:29 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 Sat Mar 29 16:33:23 2014, MaxMem= 1048576000 cpu: 435.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.86392635D+00-1.08822189D+00 9.62882718D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004459 -0.000003796 0.000003849 2 6 0.000037680 -0.000015763 -0.000027760 3 6 0.000003069 -0.000008933 0.000007206 4 6 -0.000004768 -0.000005874 -0.000004315 5 6 0.000004157 -0.000001567 -0.000005853 6 1 0.000001358 -0.000002602 0.000000531 7 1 0.000001850 0.000000620 0.000000897 8 1 -0.000000315 -0.000001361 0.000000661 9 1 -0.000003060 -0.000003887 0.000002882 10 8 -0.000005602 0.000022053 0.000019049 11 8 -0.000023418 -0.000023768 -0.000002357 12 8 -0.000008709 0.000011703 -0.000008673 13 1 0.000006746 0.000000770 0.000001302 14 8 0.000004903 0.000007263 0.000008812 15 1 -0.000004400 -0.000004359 -0.000005725 16 6 -0.000019703 0.000005312 0.000004859 17 8 0.000043656 0.000000177 -0.000016302 18 8 0.000000312 -0.000009292 -0.000001070 19 6 -0.000041834 0.000012803 0.000003906 20 1 0.000008480 0.000000883 -0.000001014 21 1 0.000002482 0.000002420 -0.000003399 22 1 0.000001855 -0.000006459 0.000000101 23 6 0.000031718 -0.000006300 -0.000027182 24 6 0.000051028 0.000035607 0.000051582 25 6 0.000009580 0.000003259 -0.000025367 26 6 -0.000037275 0.000016971 0.000026783 27 6 -0.000009760 0.000021387 0.000020691 28 1 -0.000007148 0.000005424 0.000008919 29 1 0.000002829 -0.000001449 -0.000004325 30 1 0.000002735 -0.000001132 -0.000004604 31 1 -0.000002623 -0.000004704 -0.000006729 32 1 -0.000004044 -0.000011113 -0.000005211 33 8 -0.000039619 -0.000038975 -0.000001814 34 8 -0.000013121 0.000011213 -0.000036597 35 8 0.000010254 -0.000032995 0.000011111 36 1 -0.000019246 0.000014851 -0.000005535 37 8 0.000021771 -0.000005819 -0.000021261 38 1 -0.000001610 -0.000005760 0.000007141 39 6 -0.000023746 0.000023280 -0.000026773 40 8 0.000008680 -0.000008063 0.000006591 41 8 0.000005817 -0.000003838 0.000016776 42 6 -0.000000493 -0.000001920 0.000000642 43 1 0.000000187 -0.000001115 0.000000455 44 1 0.000000852 -0.000001384 0.000002563 45 1 0.000000293 -0.000000941 0.000001906 46 6 0.000009519 -0.000066698 0.000046539 47 6 -0.000030462 -0.000029550 -0.000014060 48 6 0.000003558 0.000005827 0.000079058 49 6 -0.000017573 0.000008117 -0.000005458 50 6 -0.000000292 -0.000007315 0.000018096 51 1 -0.000005799 0.000016644 -0.000002408 52 1 0.000020197 0.000005977 -0.000009583 53 1 -0.000002786 -0.000003593 0.000009931 54 1 0.000003620 0.000009556 -0.000001516 55 1 -0.000005564 -0.000003577 -0.000004342 56 8 0.000012280 0.000036982 -0.000049555 57 8 -0.000001323 0.000018264 -0.000016340 58 8 0.000028672 0.000006664 -0.000034868 59 1 -0.000025706 -0.000014167 0.000011943 60 8 -0.000007571 -0.000008856 -0.000012261 61 1 -0.000000470 0.000002172 -0.000004952 62 6 -0.000037157 0.000049418 -0.000002534 63 8 0.000022871 -0.000016872 -0.000019135 64 8 0.000014121 -0.000005633 0.000015436 65 6 -0.000020005 0.000016611 -0.000003276 66 1 0.000008715 -0.000004714 -0.000000273 67 1 0.000005532 0.000001790 0.000003386 68 1 -0.000000990 -0.000004446 -0.000003172 69 6 -0.000025963 -0.000028296 -0.000023248 70 6 0.000018908 -0.000018860 -0.000060612 71 6 -0.000005022 -0.000011187 0.000044133 72 6 0.000000234 0.000002220 -0.000009577 73 6 0.000029731 -0.000015994 0.000015092 74 1 0.000001504 0.000004949 0.000006423 75 1 0.000000512 0.000007096 -0.000018501 76 1 -0.000003492 0.000006384 -0.000000002 77 1 -0.000000198 0.000001260 -0.000005458 78 1 0.000000133 0.000009989 0.000001799 79 8 0.000018917 0.000022989 0.000027279 80 8 -0.000032230 0.000005131 0.000016015 81 1 0.000007311 -0.000013981 0.000012330 82 8 0.000051413 0.000021321 -0.000048789 83 1 -0.000036740 0.000000724 0.000034538 84 8 0.000020014 0.000010246 0.000010569 85 1 -0.000015958 -0.000007046 0.000008494 86 6 -0.000020073 -0.000019488 0.000051422 87 8 0.000026690 0.000006798 -0.000015422 88 8 0.000009507 0.000017040 -0.000007776 89 1 -0.000014847 0.000003275 -0.000006715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079058 RMS 0.000018610 Leave Link 716 at Sat Mar 29 16:33:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047267 RMS 0.000009644 Search for a local minimum. Step number 36 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .96437D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 DE= -7.89D-07 DEPred=-6.41D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 8.75D-03 DXMaxT set to 6.87D-01 ITU= 0 1 1 1 0 1 1 0 1 1 1 -1 -1 1 1 1 1 1 1 0 ITU= 0 0 0 -1 1 0 -1 0 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00103 0.00163 0.00339 0.00408 0.00521 Eigenvalues --- 0.00557 0.00593 0.00684 0.00697 0.00724 Eigenvalues --- 0.00786 0.00845 0.00996 0.01018 0.01055 Eigenvalues --- 0.01191 0.01279 0.01309 0.01368 0.01397 Eigenvalues --- 0.01409 0.01438 0.01502 0.01523 0.01564 Eigenvalues --- 0.01571 0.01597 0.01719 0.01800 0.01901 Eigenvalues --- 0.02030 0.02161 0.02210 0.02276 0.02322 Eigenvalues --- 0.02517 0.02908 0.02999 0.03075 0.03154 Eigenvalues --- 0.03306 0.03490 0.03743 0.03936 0.04065 Eigenvalues --- 0.04125 0.04297 0.04416 0.04430 0.04441 Eigenvalues --- 0.04605 0.04655 0.04767 0.04813 0.04849 Eigenvalues --- 0.04870 0.04945 0.04953 0.05007 0.05089 Eigenvalues --- 0.05211 0.05282 0.05364 0.05425 0.05521 Eigenvalues --- 0.05626 0.05700 0.05727 0.05793 0.05889 Eigenvalues --- 0.05968 0.06118 0.06245 0.06381 0.06470 Eigenvalues --- 0.06621 0.06697 0.06766 0.06784 0.06811 Eigenvalues --- 0.06971 0.07011 0.07124 0.07280 0.07339 Eigenvalues --- 0.07369 0.07492 0.07597 0.07729 0.08071 Eigenvalues --- 0.08253 0.08715 0.08820 0.08926 0.09473 Eigenvalues --- 0.09601 0.09762 0.09960 0.10170 0.10235 Eigenvalues --- 0.10334 0.10655 0.10690 0.10821 0.10856 Eigenvalues --- 0.11614 0.11783 0.12123 0.12188 0.12881 Eigenvalues --- 0.13329 0.14752 0.15266 0.15660 0.15738 Eigenvalues --- 0.15865 0.15935 0.15964 0.15993 0.16000 Eigenvalues --- 0.16003 0.16005 0.16010 0.16021 0.16025 Eigenvalues --- 0.16040 0.16053 0.16095 0.16141 0.16220 Eigenvalues --- 0.16481 0.16629 0.16713 0.16838 0.17187 Eigenvalues --- 0.17348 0.17838 0.18159 0.18716 0.18833 Eigenvalues --- 0.19097 0.19510 0.19656 0.19944 0.19985 Eigenvalues --- 0.20387 0.20842 0.21369 0.21438 0.21954 Eigenvalues --- 0.22864 0.23359 0.23652 0.24168 0.24292 Eigenvalues --- 0.24577 0.24877 0.24995 0.25036 0.25110 Eigenvalues --- 0.25258 0.25432 0.25596 0.25918 0.26468 Eigenvalues --- 0.26753 0.26994 0.27031 0.27325 0.27517 Eigenvalues --- 0.27564 0.27717 0.27837 0.28209 0.28863 Eigenvalues --- 0.29202 0.29577 0.30250 0.30455 0.30502 Eigenvalues --- 0.30568 0.30638 0.30711 0.30727 0.30765 Eigenvalues --- 0.30789 0.30931 0.30965 0.30988 0.31032 Eigenvalues --- 0.31107 0.31143 0.31159 0.31168 0.31235 Eigenvalues --- 0.31488 0.31514 0.31537 0.31713 0.31730 Eigenvalues --- 0.31782 0.31863 0.31907 0.31926 0.31940 Eigenvalues --- 0.31955 0.32364 0.32727 0.32966 0.33508 Eigenvalues --- 0.34154 0.34792 0.35399 0.36787 0.37096 Eigenvalues --- 0.38322 0.39212 0.39719 0.40531 0.40745 Eigenvalues --- 0.40791 0.41128 0.41181 0.41670 0.41908 Eigenvalues --- 0.42234 0.42450 0.42753 0.43034 0.43217 Eigenvalues --- 0.43565 0.43808 0.43934 0.44206 0.44486 Eigenvalues --- 0.44775 0.45583 0.47047 0.47684 0.48990 Eigenvalues --- 0.52206 0.52666 0.52701 0.52904 0.53177 Eigenvalues --- 0.53348 0.53635 0.53671 0.53686 0.53774 Eigenvalues --- 0.53954 0.54038 0.54387 0.54505 0.55387 Eigenvalues --- 0.59603 0.76907 0.89364 0.89621 0.89982 Eigenvalues --- 0.90422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.05646553D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.26D-06 SmlDif= 1.00D-05 RMS Error= 0.3234300937D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.26531 -0.14250 -0.10255 -0.08063 0.06037 Iteration 1 RMS(Cart)= 0.00183604 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ITry= 1 IFail=0 DXMaxC= 7.84D-03 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53888 0.00000 0.00000 0.00000 -0.00001 2.53887 R2 2.59103 0.00000 0.00001 0.00001 0.00003 2.59105 R3 2.85320 0.00000 -0.00001 -0.00001 -0.00002 2.85318 R4 2.88937 0.00000 -0.00001 -0.00002 -0.00002 2.88935 R5 2.06998 0.00000 -0.00001 0.00003 0.00002 2.07000 R6 2.77148 0.00002 0.00002 0.00007 0.00009 2.77157 R7 2.60882 -0.00003 0.00000 -0.00007 -0.00007 2.60876 R8 2.90827 0.00000 0.00001 0.00000 0.00001 2.90828 R9 2.06468 0.00000 -0.00001 0.00001 0.00000 2.06468 R10 2.67105 0.00002 0.00000 0.00002 0.00002 2.67107 R11 2.84478 0.00000 0.00000 0.00000 -0.00001 2.84477 R12 2.07831 0.00000 0.00000 0.00000 0.00000 2.07831 R13 2.70908 0.00000 0.00000 -0.00001 -0.00001 2.70907 R14 2.05040 0.00000 0.00000 0.00000 0.00000 2.05041 R15 2.72383 -0.00001 0.00001 -0.00001 0.00000 2.72383 R16 1.83521 0.00000 0.00000 0.00000 0.00000 1.83521 R17 1.83324 0.00000 0.00000 0.00000 0.00001 1.83325 R18 2.54188 0.00000 -0.00002 0.00001 0.00000 2.54188 R19 2.28842 0.00000 0.00000 -0.00001 -0.00001 2.28841 R20 2.72385 -0.00002 -0.00001 -0.00005 -0.00006 2.72378 R21 2.06779 0.00000 0.00000 0.00000 0.00000 2.06779 R22 2.06183 0.00000 -0.00001 0.00001 0.00000 2.06183 R23 2.06337 0.00000 -0.00001 0.00000 0.00000 2.06336 R24 2.89530 0.00000 0.00003 0.00003 0.00006 2.89536 R25 2.08110 0.00000 0.00000 -0.00001 -0.00001 2.08109 R26 2.69748 -0.00002 -0.00003 -0.00008 -0.00011 2.69737 R27 2.87994 0.00000 0.00001 -0.00001 0.00001 2.87995 R28 2.91538 0.00000 -0.00004 -0.00005 -0.00008 2.91530 R29 2.07344 0.00000 -0.00002 0.00000 -0.00002 2.07342 R30 2.66441 0.00004 0.00003 0.00012 0.00015 2.66456 R31 2.66858 -0.00002 0.00001 -0.00002 -0.00001 2.66856 R32 2.90520 0.00001 -0.00003 0.00001 -0.00002 2.90518 R33 2.07939 0.00000 0.00001 0.00001 0.00002 2.07941 R34 2.67587 -0.00002 -0.00002 -0.00004 -0.00006 2.67581 R35 2.91004 0.00000 0.00001 0.00000 0.00000 2.91005 R36 2.06958 0.00000 0.00000 0.00001 0.00001 2.06960 R37 2.67128 -0.00003 -0.00002 -0.00007 -0.00009 2.67120 R38 2.06801 0.00000 -0.00001 0.00000 -0.00001 2.06800 R39 2.69210 0.00000 -0.00001 0.00001 0.00000 2.69210 R40 1.83945 -0.00001 -0.00001 -0.00002 -0.00003 1.83942 R41 1.84005 0.00000 0.00000 -0.00001 -0.00001 1.84005 R42 2.52708 0.00000 -0.00003 -0.00002 -0.00005 2.52703 R43 2.29554 0.00000 0.00000 0.00002 0.00002 2.29556 R44 2.72255 0.00000 0.00000 0.00000 0.00001 2.72256 R45 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R46 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R47 2.05932 0.00000 -0.00001 0.00000 0.00000 2.05932 R48 2.92911 0.00001 -0.00005 0.00001 -0.00004 2.92907 R49 2.06968 0.00000 0.00001 0.00000 0.00000 2.06969 R50 2.71361 -0.00003 -0.00001 -0.00011 -0.00012 2.71348 R51 2.87575 0.00003 0.00004 0.00014 0.00018 2.87593 R52 2.93741 -0.00003 -0.00006 -0.00013 -0.00020 2.93721 R53 2.06566 0.00000 0.00000 0.00000 0.00001 2.06567 R54 2.70552 0.00001 0.00004 0.00003 0.00006 2.70559 R55 2.65151 0.00003 -0.00002 0.00004 0.00002 2.65153 R56 2.90199 0.00002 -0.00001 0.00003 0.00002 2.90201 R57 2.07550 -0.00001 -0.00001 -0.00001 -0.00002 2.07548 R58 2.66971 0.00002 0.00002 0.00005 0.00007 2.66978 R59 2.93827 0.00000 -0.00001 0.00003 0.00002 2.93829 R60 2.06486 0.00000 0.00000 0.00001 0.00001 2.06486 R61 2.69243 -0.00001 -0.00001 -0.00004 -0.00005 2.69238 R62 2.06673 0.00000 0.00000 0.00001 0.00000 2.06674 R63 2.70109 0.00004 0.00001 0.00008 0.00009 2.70118 R64 1.84187 -0.00002 -0.00002 -0.00005 -0.00007 1.84180 R65 1.83557 0.00000 -0.00001 -0.00001 -0.00002 1.83555 R66 2.51511 -0.00002 -0.00003 -0.00007 -0.00010 2.51502 R67 2.30010 -0.00002 0.00000 -0.00001 -0.00001 2.30008 R68 2.73681 0.00001 0.00001 0.00003 0.00004 2.73684 R69 2.06363 0.00000 -0.00001 0.00000 -0.00001 2.06362 R70 2.06403 -0.00001 -0.00001 -0.00002 -0.00003 2.06400 R71 2.05884 0.00000 0.00000 0.00000 -0.00001 2.05883 R72 2.92352 0.00000 -0.00002 0.00000 -0.00002 2.92350 R73 2.07150 0.00000 -0.00001 0.00000 0.00000 2.07149 R74 2.70276 0.00002 0.00001 0.00006 0.00007 2.70283 R75 2.92299 -0.00002 -0.00005 -0.00006 -0.00011 2.92288 R76 2.91766 0.00001 0.00006 0.00008 0.00014 2.91780 R77 2.07155 0.00000 -0.00002 -0.00002 -0.00003 2.07151 R78 2.75543 -0.00001 -0.00002 0.00001 -0.00001 2.75543 R79 2.59285 -0.00003 0.00003 -0.00005 -0.00002 2.59283 R80 2.90934 0.00001 -0.00001 -0.00002 -0.00003 2.90931 R81 2.07772 0.00001 0.00001 0.00001 0.00002 2.07774 R82 2.68772 0.00001 -0.00007 0.00000 -0.00007 2.68765 R83 2.90130 0.00002 -0.00001 0.00004 0.00003 2.90133 R84 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 R85 2.67377 0.00001 -0.00003 0.00000 -0.00002 2.67375 R86 2.07114 0.00000 -0.00001 -0.00001 -0.00002 2.07112 R87 1.84404 0.00001 0.00001 0.00001 0.00003 1.84407 R88 1.83444 0.00005 0.00000 0.00005 0.00006 1.83450 R89 1.85020 0.00001 0.00000 0.00001 0.00002 1.85022 R90 2.52929 0.00003 0.00002 0.00007 0.00009 2.52938 R91 2.28729 -0.00002 -0.00002 -0.00003 -0.00004 2.28725 R92 1.85860 -0.00001 -0.00001 -0.00002 -0.00003 1.85857 A1 2.15643 0.00000 -0.00002 -0.00002 -0.00004 2.15639 A2 2.10353 0.00001 0.00000 0.00002 0.00002 2.10356 A3 2.02161 -0.00001 0.00002 0.00000 0.00002 2.02163 A4 1.92655 0.00000 0.00001 0.00006 0.00008 1.92663 A5 1.89937 0.00000 -0.00004 -0.00006 -0.00009 1.89927 A6 1.92584 0.00001 0.00000 0.00005 0.00005 1.92589 A7 1.87761 0.00000 -0.00001 -0.00006 -0.00007 1.87754 A8 1.96502 0.00000 0.00000 0.00003 0.00002 1.96504 A9 1.86681 -0.00001 0.00004 -0.00003 0.00000 1.86681 A10 1.89044 0.00000 0.00000 -0.00002 -0.00001 1.89042 A11 1.89393 0.00000 0.00003 0.00004 0.00007 1.89400 A12 1.96157 0.00000 -0.00001 -0.00001 -0.00002 1.96155 A13 1.89915 0.00000 -0.00001 -0.00002 -0.00003 1.89912 A14 1.95171 0.00000 -0.00001 -0.00001 -0.00001 1.95170 A15 1.86541 0.00000 -0.00001 0.00001 0.00000 1.86542 A16 1.92439 0.00000 0.00001 0.00002 0.00003 1.92442 A17 1.87429 0.00000 -0.00001 -0.00003 -0.00004 1.87424 A18 1.85902 0.00000 -0.00001 -0.00002 -0.00003 1.85898 A19 1.91189 0.00000 0.00000 0.00001 0.00001 1.91190 A20 1.96539 0.00000 0.00000 0.00000 0.00000 1.96539 A21 1.92619 0.00000 0.00001 0.00003 0.00004 1.92623 A22 2.13168 0.00000 0.00001 0.00002 0.00004 2.13171 A23 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 A24 2.09718 0.00000 -0.00002 -0.00002 -0.00004 2.09715 A25 2.01488 -0.00001 -0.00003 -0.00007 -0.00010 2.01479 A26 2.05944 -0.00002 0.00002 -0.00009 -0.00007 2.05938 A27 1.88350 0.00000 -0.00002 -0.00001 -0.00003 1.88348 A28 1.88723 0.00000 0.00000 0.00002 0.00002 1.88724 A29 2.09464 -0.00002 -0.00002 -0.00003 -0.00005 2.09460 A30 2.09865 0.00001 0.00001 0.00001 0.00002 2.09867 A31 2.08982 0.00001 0.00001 0.00002 0.00003 2.08985 A32 2.15779 0.00000 0.00001 0.00003 0.00004 2.15783 A33 1.94275 0.00001 -0.00001 0.00004 0.00003 1.94278 A34 1.93390 -0.00001 0.00001 0.00000 0.00001 1.93391 A35 1.82937 0.00001 0.00000 0.00004 0.00004 1.82941 A36 1.92545 -0.00001 -0.00001 -0.00004 -0.00005 1.92540 A37 1.90481 -0.00001 0.00000 -0.00003 -0.00002 1.90479 A38 1.92534 0.00000 0.00000 -0.00001 0.00000 1.92533 A39 1.89618 0.00000 -0.00003 -0.00006 -0.00009 1.89609 A40 1.94057 0.00001 0.00001 0.00005 0.00006 1.94064 A41 1.95048 -0.00002 -0.00002 -0.00020 -0.00022 1.95026 A42 1.90788 0.00000 0.00000 0.00008 0.00008 1.90796 A43 1.85520 0.00001 0.00000 0.00003 0.00003 1.85523 A44 1.91116 0.00001 0.00004 0.00010 0.00013 1.91130 A45 1.92716 0.00001 0.00003 0.00002 0.00005 1.92721 A46 1.95722 -0.00001 -0.00004 -0.00010 -0.00014 1.95708 A47 1.88307 0.00001 0.00001 0.00007 0.00007 1.88314 A48 1.82629 0.00000 0.00004 -0.00008 -0.00005 1.82625 A49 1.91459 0.00000 0.00002 0.00002 0.00004 1.91463 A50 1.95549 0.00000 -0.00005 0.00007 0.00002 1.95551 A51 1.92472 0.00001 0.00002 0.00006 0.00008 1.92480 A52 1.85515 0.00000 -0.00003 0.00001 -0.00002 1.85513 A53 1.95931 0.00000 -0.00002 -0.00002 -0.00003 1.95927 A54 1.88889 0.00000 0.00002 0.00004 0.00006 1.88895 A55 1.89928 -0.00001 -0.00006 -0.00019 -0.00025 1.89903 A56 1.93521 0.00000 0.00006 0.00011 0.00017 1.93538 A57 1.91624 0.00000 -0.00001 0.00004 0.00003 1.91627 A58 1.88179 -0.00001 -0.00001 -0.00008 -0.00010 1.88170 A59 1.96756 0.00000 0.00001 0.00000 0.00002 1.96758 A60 1.89995 0.00000 -0.00001 -0.00006 -0.00007 1.89988 A61 1.94594 0.00000 0.00002 0.00008 0.00010 1.94604 A62 1.84904 0.00000 0.00001 0.00001 0.00001 1.84905 A63 1.90296 -0.00002 0.00001 -0.00010 -0.00009 1.90287 A64 1.88558 0.00001 -0.00002 0.00011 0.00009 1.88566 A65 1.92040 0.00000 0.00002 -0.00006 -0.00004 1.92036 A66 1.92014 0.00000 -0.00002 0.00005 0.00003 1.92017 A67 1.91521 0.00000 -0.00001 -0.00007 -0.00008 1.91513 A68 1.91928 0.00000 0.00003 0.00007 0.00010 1.91937 A69 1.97374 0.00000 -0.00004 0.00004 0.00000 1.97374 A70 2.03399 0.00000 -0.00002 0.00002 0.00000 2.03399 A71 1.90520 0.00001 -0.00004 0.00000 -0.00004 1.90516 A72 1.87406 0.00000 -0.00001 0.00003 0.00002 1.87408 A73 1.96486 0.00001 0.00002 0.00009 0.00011 1.96498 A74 2.14546 -0.00001 -0.00005 -0.00013 -0.00018 2.14529 A75 2.17115 0.00001 0.00000 0.00004 0.00004 2.17119 A76 2.01269 0.00000 0.00000 0.00000 0.00000 2.01269 A77 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A78 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A79 1.83854 0.00000 0.00000 -0.00001 0.00000 1.83853 A80 1.90499 0.00000 0.00000 0.00000 -0.00001 1.90498 A81 1.93392 0.00000 0.00000 0.00000 0.00000 1.93392 A82 1.93318 0.00000 0.00000 0.00001 0.00001 1.93319 A83 1.90065 -0.00001 -0.00001 -0.00005 -0.00007 1.90059 A84 1.91373 0.00001 -0.00002 0.00013 0.00011 1.91384 A85 1.91151 0.00003 0.00006 0.00006 0.00012 1.91163 A86 1.91014 0.00000 0.00002 0.00002 0.00004 1.91018 A87 1.88562 -0.00001 -0.00004 -0.00016 -0.00020 1.88542 A88 1.94158 -0.00002 -0.00001 -0.00001 -0.00002 1.94157 A89 1.93648 -0.00001 -0.00002 -0.00013 -0.00015 1.93633 A90 1.95813 0.00000 -0.00001 0.00010 0.00010 1.95823 A91 1.89269 0.00001 -0.00005 0.00005 0.00000 1.89269 A92 1.81939 0.00001 0.00003 -0.00005 -0.00002 1.81937 A93 1.93313 0.00000 -0.00001 -0.00003 -0.00004 1.93309 A94 1.92395 -0.00001 0.00006 0.00005 0.00011 1.92406 A95 1.90047 0.00001 -0.00003 0.00012 0.00009 1.90055 A96 1.87796 0.00000 0.00000 -0.00003 -0.00003 1.87792 A97 1.96163 0.00000 -0.00002 0.00003 0.00001 1.96164 A98 1.89803 0.00000 0.00001 0.00008 0.00010 1.89813 A99 1.88427 0.00000 0.00002 -0.00002 0.00000 1.88427 A100 1.94041 -0.00001 0.00002 -0.00017 -0.00014 1.94027 A101 1.91914 0.00000 -0.00002 0.00005 0.00003 1.91917 A102 1.91273 0.00000 0.00001 -0.00003 -0.00001 1.91272 A103 1.91120 0.00001 -0.00002 -0.00004 -0.00005 1.91115 A104 1.90495 0.00001 0.00000 0.00003 0.00003 1.90498 A105 1.95937 -0.00001 -0.00001 0.00004 0.00003 1.95939 A106 1.85514 -0.00001 0.00004 -0.00006 -0.00002 1.85512 A107 1.88396 0.00002 -0.00001 0.00009 0.00008 1.88404 A108 1.92714 -0.00002 -0.00005 -0.00004 -0.00009 1.92705 A109 1.92637 -0.00001 0.00003 -0.00006 -0.00003 1.92634 A110 1.91628 0.00000 -0.00001 0.00013 0.00012 1.91640 A111 1.89808 -0.00001 0.00003 -0.00012 -0.00009 1.89799 A112 1.91160 0.00001 0.00001 0.00001 0.00002 1.91162 A113 1.95181 0.00002 0.00002 0.00022 0.00024 1.95205 A114 2.04809 0.00001 -0.00005 -0.00008 -0.00013 2.04795 A115 1.86499 -0.00003 -0.00002 -0.00017 -0.00019 1.86480 A116 1.87378 -0.00001 0.00006 0.00000 0.00006 1.87383 A117 1.98332 -0.00003 -0.00001 -0.00004 -0.00005 1.98327 A118 2.11425 0.00002 0.00001 0.00004 0.00005 2.11431 A119 2.18558 0.00001 0.00000 0.00001 0.00000 2.18559 A120 2.02118 0.00001 0.00004 0.00001 0.00005 2.02123 A121 1.92597 -0.00001 -0.00001 -0.00007 -0.00008 1.92589 A122 1.90316 0.00001 -0.00001 0.00005 0.00003 1.90319 A123 1.83498 -0.00001 0.00000 -0.00007 -0.00006 1.83492 A124 1.92373 0.00001 0.00004 0.00010 0.00014 1.92387 A125 1.93681 0.00000 0.00000 -0.00001 -0.00002 1.93680 A126 1.93722 0.00000 -0.00001 -0.00001 -0.00003 1.93719 A127 1.88475 0.00000 -0.00001 -0.00008 -0.00009 1.88466 A128 1.97783 0.00000 0.00001 -0.00004 -0.00003 1.97781 A129 1.97401 0.00001 -0.00002 0.00009 0.00007 1.97408 A130 1.83176 0.00000 0.00000 -0.00006 -0.00007 1.83169 A131 1.86288 0.00000 0.00004 0.00000 0.00004 1.86292 A132 1.92282 0.00000 -0.00001 0.00008 0.00007 1.92289 A133 1.92215 0.00001 -0.00001 0.00005 0.00004 1.92219 A134 1.90511 -0.00001 -0.00001 -0.00001 -0.00002 1.90509 A135 1.97524 -0.00003 0.00003 -0.00018 -0.00015 1.97509 A136 1.88160 0.00001 0.00000 0.00013 0.00013 1.88173 A137 1.88796 0.00001 -0.00004 -0.00002 -0.00006 1.88789 A138 1.88928 0.00001 0.00002 0.00006 0.00008 1.88936 A139 1.94640 0.00000 -0.00003 -0.00005 -0.00008 1.94632 A140 1.88948 -0.00001 0.00001 -0.00008 -0.00007 1.88941 A141 1.87188 -0.00001 0.00003 -0.00005 -0.00001 1.87186 A142 1.90482 0.00001 0.00002 0.00012 0.00014 1.90496 A143 1.92968 0.00001 -0.00003 0.00000 -0.00004 1.92964 A144 1.92104 0.00000 0.00000 0.00006 0.00006 1.92110 A145 1.93423 0.00000 -0.00007 -0.00005 -0.00011 1.93411 A146 1.86446 -0.00001 -0.00003 -0.00007 -0.00010 1.86436 A147 1.94361 0.00001 0.00001 0.00002 0.00003 1.94364 A148 1.87106 0.00000 0.00001 -0.00003 -0.00003 1.87103 A149 1.99494 0.00000 0.00007 0.00016 0.00023 1.99517 A150 1.84716 -0.00001 0.00000 -0.00005 -0.00004 1.84712 A151 1.89600 0.00000 0.00001 0.00008 0.00009 1.89609 A152 1.94661 0.00000 0.00002 0.00003 0.00005 1.94666 A153 1.90385 0.00000 -0.00002 -0.00005 -0.00007 1.90377 A154 1.89191 0.00000 -0.00006 -0.00009 -0.00015 1.89176 A155 1.90854 0.00000 0.00002 -0.00003 -0.00001 1.90853 A156 1.91652 0.00000 0.00003 0.00006 0.00009 1.91661 A157 1.98177 0.00000 -0.00003 0.00002 -0.00001 1.98175 A158 1.86251 -0.00002 0.00004 -0.00017 -0.00013 1.86238 A159 1.87523 -0.00003 -0.00012 -0.00020 -0.00032 1.87491 A160 1.88910 0.00003 -0.00004 0.00011 0.00007 1.88917 A161 1.97787 0.00000 -0.00003 0.00005 0.00003 1.97790 A162 2.15967 0.00001 -0.00002 0.00000 -0.00002 2.15965 A163 2.14526 -0.00001 0.00004 -0.00004 0.00000 2.14525 A164 1.86262 0.00000 0.00002 0.00002 0.00005 1.86266 D1 0.00270 0.00000 -0.00001 -0.00009 -0.00010 0.00260 D2 -3.10566 0.00000 -0.00002 -0.00005 -0.00007 -3.10573 D3 3.08080 0.00000 -0.00001 -0.00012 -0.00013 3.08067 D4 -0.02756 0.00000 -0.00002 -0.00008 -0.00010 -0.02767 D5 -0.30958 0.00000 -0.00013 -0.00017 -0.00029 -0.30987 D6 2.89278 0.00000 -0.00013 -0.00014 -0.00026 2.89251 D7 2.63278 0.00001 -0.00005 0.00044 0.00039 2.63317 D8 -0.52133 0.00001 0.00013 0.00048 0.00061 -0.52072 D9 -0.56759 0.00001 -0.00005 0.00041 0.00036 -0.56723 D10 2.56148 0.00001 0.00013 0.00044 0.00058 2.56206 D11 0.94610 0.00000 -0.00007 -0.00018 -0.00026 0.94584 D12 -1.11293 0.00000 -0.00008 -0.00017 -0.00025 -1.11318 D13 3.11114 0.00000 -0.00009 -0.00021 -0.00029 3.11085 D14 -1.11069 0.00000 -0.00004 -0.00012 -0.00016 -1.11085 D15 3.11347 0.00000 -0.00005 -0.00010 -0.00016 3.11331 D16 1.05435 0.00000 -0.00006 -0.00014 -0.00020 1.05416 D17 3.12921 0.00000 -0.00007 -0.00007 -0.00013 3.12907 D18 1.07018 0.00000 -0.00008 -0.00006 -0.00013 1.07005 D19 -0.98893 0.00000 -0.00008 -0.00009 -0.00017 -0.98910 D20 0.86321 0.00000 0.00014 0.00026 0.00041 0.86362 D21 -1.22429 0.00000 0.00016 0.00025 0.00041 -1.22388 D22 2.94376 0.00001 0.00015 0.00027 0.00042 2.94418 D23 -2.81073 -0.00001 -0.00009 -0.00041 -0.00050 -2.81123 D24 -0.64969 0.00000 -0.00007 -0.00027 -0.00034 -0.65004 D25 1.40910 0.00000 -0.00007 -0.00035 -0.00042 1.40869 D26 0.80379 0.00000 -0.00007 -0.00011 -0.00018 0.80361 D27 2.88581 0.00000 -0.00007 -0.00011 -0.00018 2.88563 D28 -1.33370 0.00000 -0.00007 -0.00011 -0.00018 -1.33388 D29 2.85949 0.00000 -0.00004 -0.00009 -0.00012 2.85937 D30 -1.34168 0.00000 -0.00004 -0.00008 -0.00012 -1.34180 D31 0.72199 0.00000 -0.00004 -0.00008 -0.00012 0.72188 D32 -1.36714 0.00000 -0.00005 -0.00009 -0.00014 -1.36728 D33 0.71488 0.00000 -0.00006 -0.00009 -0.00014 0.71474 D34 2.77855 0.00000 -0.00006 -0.00008 -0.00014 2.77841 D35 -0.89005 0.00000 0.00023 0.00052 0.00075 -0.88930 D36 1.24060 0.00000 0.00022 0.00049 0.00071 1.24131 D37 -2.96595 0.00000 0.00021 0.00046 0.00067 -2.96528 D38 -0.27483 0.00000 0.00011 0.00023 0.00034 -0.27449 D39 2.83273 0.00000 0.00013 0.00019 0.00031 2.83304 D40 -2.33385 0.00000 0.00012 0.00025 0.00037 -2.33348 D41 0.77371 0.00000 0.00014 0.00021 0.00034 0.77405 D42 1.79882 0.00000 0.00010 0.00021 0.00032 1.79913 D43 -1.37682 0.00000 0.00012 0.00017 0.00029 -1.37653 D44 2.87482 0.00000 0.00051 0.00076 0.00127 2.87610 D45 0.76337 0.00000 0.00050 0.00076 0.00126 0.76463 D46 -1.37915 0.00000 0.00049 0.00073 0.00122 -1.37793 D47 2.09238 0.00000 -0.00005 -0.00016 -0.00021 2.09217 D48 -2.10436 0.00000 -0.00008 -0.00009 -0.00017 -2.10454 D49 -0.00887 0.00001 -0.00005 0.00003 -0.00003 -0.00890 D50 -0.33857 -0.00001 0.00019 -0.00030 -0.00011 -0.33869 D51 2.81548 0.00000 0.00001 -0.00034 -0.00033 2.81515 D52 -0.59019 0.00001 -0.00010 0.00056 0.00046 -0.58973 D53 1.55936 0.00000 -0.00011 0.00053 0.00042 1.55978 D54 -2.64708 0.00000 -0.00010 0.00054 0.00045 -2.64664 D55 -3.10778 0.00001 -0.00007 0.00041 0.00034 -3.10744 D56 1.11053 0.00000 -0.00004 0.00031 0.00027 1.11080 D57 -1.00334 0.00000 -0.00004 0.00023 0.00019 -1.00315 D58 1.07508 0.00001 -0.00006 0.00032 0.00026 1.07534 D59 -0.98980 0.00000 -0.00002 0.00021 0.00019 -0.98961 D60 -3.10366 -0.00001 -0.00003 0.00013 0.00010 -3.10356 D61 -1.06634 0.00001 -0.00010 0.00030 0.00020 -1.06615 D62 -3.13122 0.00000 -0.00007 0.00019 0.00013 -3.13109 D63 1.03810 -0.00001 -0.00007 0.00011 0.00004 1.03814 D64 1.05149 0.00001 0.00006 -0.00004 0.00002 1.05151 D65 -1.04190 0.00001 0.00010 -0.00006 0.00003 -1.04187 D66 -3.06777 -0.00001 0.00008 -0.00019 -0.00012 -3.06789 D67 2.71142 0.00001 -0.00034 -0.00065 -0.00098 2.71043 D68 -0.49051 0.00000 -0.00077 -0.00061 -0.00138 -0.49190 D69 -1.50573 0.00000 -0.00038 -0.00081 -0.00119 -1.50692 D70 1.57552 -0.00001 -0.00082 -0.00077 -0.00159 1.57393 D71 0.55331 0.00001 -0.00036 -0.00065 -0.00101 0.55230 D72 -2.64862 0.00000 -0.00080 -0.00061 -0.00141 -2.65003 D73 2.97663 0.00000 0.00011 -0.00011 0.00000 2.97664 D74 0.93307 -0.00001 0.00008 -0.00019 -0.00010 0.93296 D75 -1.18556 -0.00001 0.00003 -0.00032 -0.00028 -1.18585 D76 0.94734 0.00000 0.00007 0.00005 0.00011 0.94746 D77 -1.09622 0.00000 0.00004 -0.00003 0.00001 -1.09621 D78 3.06833 -0.00001 -0.00001 -0.00017 -0.00017 3.06816 D79 -1.21433 0.00000 0.00015 -0.00002 0.00013 -1.21421 D80 3.02529 0.00000 0.00012 -0.00010 0.00002 3.02531 D81 0.90665 0.00000 0.00008 -0.00024 -0.00016 0.90649 D82 -1.02924 -0.00001 -0.00007 -0.00006 -0.00013 -1.02937 D83 -3.11851 0.00000 -0.00010 0.00002 -0.00008 -3.11859 D84 1.09141 0.00000 -0.00012 0.00000 -0.00012 1.09129 D85 -2.77363 -0.00001 -0.00002 -0.00015 -0.00018 -2.77381 D86 -0.67350 0.00000 0.00003 -0.00007 -0.00005 -0.67355 D87 1.34683 0.00000 0.00005 -0.00012 -0.00007 1.34676 D88 -0.89766 0.00000 -0.00003 0.00004 0.00001 -0.89765 D89 1.16983 0.00000 -0.00006 -0.00005 -0.00012 1.16972 D90 -3.07861 -0.00001 -0.00005 -0.00010 -0.00015 -3.07876 D91 1.12487 0.00000 -0.00004 0.00010 0.00006 1.12493 D92 -3.09082 0.00000 -0.00007 0.00001 -0.00006 -3.09088 D93 -1.05609 0.00000 -0.00006 -0.00003 -0.00009 -1.05618 D94 -3.05391 0.00000 0.00001 0.00015 0.00016 -3.05375 D95 -0.98642 0.00000 -0.00002 0.00006 0.00004 -0.98638 D96 1.04832 -0.00001 -0.00001 0.00001 0.00001 1.04832 D97 0.57774 0.00001 0.00106 0.00190 0.00296 0.58070 D98 2.71322 0.00002 0.00104 0.00183 0.00287 2.71608 D99 -1.49435 0.00001 0.00107 0.00182 0.00289 -1.49146 D100 -1.15062 0.00000 -0.00001 -0.00020 -0.00020 -1.15082 D101 0.92494 -0.00001 -0.00002 -0.00022 -0.00025 0.92470 D102 3.03637 0.00000 -0.00003 -0.00023 -0.00027 3.03610 D103 3.07633 0.00001 0.00003 -0.00009 -0.00006 3.07627 D104 -1.13129 0.00000 0.00001 -0.00012 -0.00011 -1.13140 D105 0.98014 0.00000 0.00000 -0.00012 -0.00013 0.98001 D106 1.04274 0.00000 0.00001 -0.00011 -0.00009 1.04264 D107 3.11830 -0.00001 0.00000 -0.00013 -0.00014 3.11816 D108 -1.05346 0.00000 -0.00001 -0.00014 -0.00016 -1.05362 D109 1.36243 0.00001 0.00018 0.00054 0.00072 1.36315 D110 -0.80224 0.00001 0.00017 0.00042 0.00059 -0.80164 D111 -2.86662 0.00000 0.00017 0.00044 0.00062 -2.86600 D112 2.31321 0.00001 -0.00020 -0.00036 -0.00057 2.31264 D113 -1.87516 0.00001 -0.00024 -0.00018 -0.00043 -1.87559 D114 0.24094 0.00001 -0.00025 -0.00024 -0.00048 0.24046 D115 3.10174 -0.00001 -0.00020 0.00000 -0.00020 3.10154 D116 0.02153 0.00001 0.00024 -0.00002 0.00022 0.02174 D117 -1.06975 0.00000 -0.00003 -0.00011 -0.00014 -1.06989 D118 1.03757 0.00000 -0.00004 -0.00011 -0.00015 1.03742 D119 3.12487 0.00000 -0.00003 -0.00011 -0.00014 3.12473 D120 -2.61189 0.00000 -0.00027 0.00035 0.00008 -2.61181 D121 1.56966 0.00001 -0.00020 0.00027 0.00007 1.56973 D122 -0.52167 0.00001 -0.00022 0.00026 0.00003 -0.52164 D123 1.58171 0.00000 -0.00028 0.00028 0.00000 1.58172 D124 -0.51992 0.00001 -0.00021 0.00020 -0.00001 -0.51993 D125 -2.61125 0.00000 -0.00023 0.00019 -0.00004 -2.61130 D126 -0.55335 0.00000 -0.00030 0.00016 -0.00013 -0.55348 D127 -2.65499 0.00001 -0.00023 0.00009 -0.00014 -2.65513 D128 1.53687 0.00000 -0.00025 0.00007 -0.00018 1.53669 D129 1.25288 -0.00001 0.00000 -0.00049 -0.00049 1.25239 D130 -0.83089 -0.00001 0.00002 -0.00052 -0.00050 -0.83139 D131 -2.91325 0.00002 0.00006 -0.00033 -0.00027 -2.91352 D132 2.11356 0.00002 0.00029 0.00036 0.00066 2.11422 D133 -1.02105 0.00000 0.00034 0.00000 0.00035 -1.02070 D134 -2.10172 0.00001 0.00029 0.00024 0.00053 -2.10119 D135 1.04685 0.00000 0.00034 -0.00012 0.00022 1.04707 D136 -0.00479 0.00000 0.00028 0.00017 0.00044 -0.00435 D137 -3.13940 -0.00001 0.00033 -0.00020 0.00013 -3.13927 D138 1.59808 0.00000 -0.00030 -0.00014 -0.00044 1.59764 D139 -0.45628 -0.00001 -0.00030 -0.00028 -0.00058 -0.45686 D140 -2.59822 0.00001 -0.00032 -0.00007 -0.00038 -2.59861 D141 -0.42914 0.00000 -0.00032 -0.00005 -0.00037 -0.42952 D142 -2.48350 -0.00001 -0.00032 -0.00020 -0.00052 -2.48402 D143 1.65774 0.00000 -0.00033 0.00001 -0.00032 1.65742 D144 -2.55831 0.00000 -0.00036 -0.00022 -0.00058 -2.55889 D145 1.67052 -0.00001 -0.00036 -0.00036 -0.00072 1.66980 D146 -0.47143 0.00001 -0.00037 -0.00015 -0.00052 -0.47195 D147 -0.71989 0.00001 0.00028 0.00033 0.00061 -0.71928 D148 -2.81660 0.00001 0.00029 0.00046 0.00075 -2.81585 D149 1.39135 0.00001 0.00026 0.00050 0.00076 1.39211 D150 -2.43805 0.00001 -0.00033 -0.00023 -0.00056 -2.43861 D151 -0.30920 0.00000 -0.00039 -0.00037 -0.00076 -0.30997 D152 1.69521 0.00001 -0.00033 -0.00042 -0.00075 1.69446 D153 1.08172 -0.00001 0.00012 -0.00026 -0.00014 1.08158 D154 -3.10750 0.00000 0.00011 -0.00021 -0.00009 -3.10760 D155 -1.07893 -0.00001 0.00016 -0.00031 -0.00016 -1.07909 D156 3.12333 0.00000 0.00010 -0.00018 -0.00008 3.12325 D157 -1.06589 0.00001 0.00010 -0.00013 -0.00003 -1.06592 D158 0.96268 0.00000 0.00014 -0.00024 -0.00010 0.96259 D159 -1.05262 -0.00001 0.00015 -0.00035 -0.00020 -1.05282 D160 1.04134 0.00000 0.00015 -0.00030 -0.00015 1.04119 D161 3.06992 -0.00001 0.00019 -0.00041 -0.00022 3.06970 D162 1.09631 0.00000 -0.00012 0.00031 0.00019 1.09650 D163 -3.09059 0.00001 -0.00015 0.00045 0.00030 -3.09029 D164 -1.01005 0.00001 -0.00011 0.00044 0.00033 -1.00972 D165 -2.65992 -0.00001 0.00020 -0.00002 0.00018 -2.65975 D166 -0.58466 0.00001 0.00015 0.00014 0.00029 -0.58437 D167 1.49840 0.00000 0.00019 0.00008 0.00027 1.49867 D168 1.52458 -0.00001 0.00019 -0.00004 0.00016 1.52474 D169 -2.68334 0.00001 0.00015 0.00013 0.00027 -2.68307 D170 -0.60027 0.00000 0.00019 0.00006 0.00025 -0.60003 D171 -0.52759 0.00000 0.00015 -0.00001 0.00015 -0.52745 D172 1.54767 0.00001 0.00011 0.00016 0.00026 1.54793 D173 -2.65245 0.00001 0.00015 0.00009 0.00024 -2.65221 D174 1.50646 0.00000 0.00044 0.00070 0.00114 1.50761 D175 -0.63037 0.00000 0.00049 0.00064 0.00113 -0.62925 D176 -2.71196 0.00000 0.00047 0.00061 0.00108 -2.71087 D177 2.72784 0.00000 0.00010 -0.00023 -0.00013 2.72771 D178 -1.47119 0.00000 0.00004 -0.00026 -0.00022 -1.47141 D179 0.64878 0.00000 0.00008 -0.00021 -0.00013 0.64865 D180 -3.02769 -0.00002 -0.00013 -0.00037 -0.00050 -3.02819 D181 0.10659 0.00000 -0.00018 0.00001 -0.00017 0.10642 D182 -0.97611 -0.00001 -0.00019 -0.00040 -0.00059 -0.97670 D183 1.13923 0.00000 -0.00016 -0.00029 -0.00045 1.13879 D184 -3.06564 0.00000 -0.00018 -0.00032 -0.00050 -3.06613 D185 -2.57395 0.00000 -0.00008 -0.00013 -0.00021 -2.57415 D186 1.59119 -0.00001 -0.00007 -0.00017 -0.00024 1.59095 D187 -0.49783 0.00000 -0.00008 -0.00017 -0.00025 -0.49808 D188 1.68798 0.00001 -0.00007 0.00002 -0.00005 1.68792 D189 -0.43007 0.00000 -0.00006 -0.00002 -0.00008 -0.43016 D190 -2.51909 0.00000 -0.00008 -0.00002 -0.00010 -2.51919 D191 -0.51651 0.00000 -0.00005 -0.00013 -0.00018 -0.51669 D192 -2.63456 0.00000 -0.00004 -0.00017 -0.00021 -2.63477 D193 1.55960 0.00000 -0.00006 -0.00017 -0.00022 1.55938 D194 -0.68270 -0.00001 -0.00002 -0.00008 -0.00010 -0.68280 D195 -2.73511 0.00000 -0.00001 0.00007 0.00006 -2.73505 D196 1.54866 0.00000 -0.00005 0.00007 0.00002 1.54869 D197 2.46489 0.00000 -0.00026 0.00011 -0.00015 2.46474 D198 -0.70575 0.00000 -0.00040 0.00027 -0.00013 -0.70588 D199 -1.74813 0.00000 -0.00026 0.00007 -0.00020 -1.74833 D200 1.36441 0.00000 -0.00040 0.00023 -0.00017 1.36424 D201 0.23143 -0.00001 -0.00025 0.00003 -0.00022 0.23121 D202 -2.93921 0.00000 -0.00039 0.00019 -0.00020 -2.93941 D203 1.59605 0.00001 0.00013 0.00044 0.00057 1.59662 D204 -0.49974 0.00000 0.00012 0.00038 0.00049 -0.49925 D205 -2.57209 0.00001 0.00010 0.00037 0.00047 -2.57162 D206 -0.46646 0.00000 0.00014 0.00027 0.00040 -0.46606 D207 -2.56225 -0.00001 0.00013 0.00020 0.00033 -2.56193 D208 1.64859 0.00000 0.00010 0.00020 0.00030 1.64889 D209 -2.57158 0.00000 0.00010 0.00032 0.00042 -2.57116 D210 1.61582 0.00000 0.00008 0.00025 0.00034 1.61616 D211 -0.45653 0.00001 0.00006 0.00025 0.00031 -0.45621 D212 1.17637 0.00001 -0.00003 -0.00004 -0.00006 1.17631 D213 -0.91140 0.00000 -0.00002 -0.00016 -0.00018 -0.91157 D214 -2.94987 -0.00002 0.00002 -0.00023 -0.00021 -2.95008 D215 0.56631 0.00000 0.00045 0.00054 0.00099 0.56730 D216 2.70106 0.00000 0.00043 0.00046 0.00090 2.70195 D217 -1.54776 0.00002 0.00042 0.00063 0.00105 -1.54671 D218 -0.59933 0.00000 -0.00023 -0.00037 -0.00060 -0.59993 D219 1.43331 0.00000 -0.00027 -0.00047 -0.00074 1.43257 D220 -2.84082 -0.00001 -0.00028 -0.00056 -0.00083 -2.84165 D221 1.48739 0.00000 -0.00022 -0.00042 -0.00065 1.48675 D222 -2.76314 0.00000 -0.00026 -0.00053 -0.00079 -2.76394 D223 -0.75409 -0.00001 -0.00027 -0.00061 -0.00088 -0.75497 D224 -2.68038 0.00000 -0.00024 -0.00027 -0.00050 -2.68088 D225 -0.64773 0.00000 -0.00028 -0.00037 -0.00065 -0.64838 D226 1.36133 -0.00001 -0.00028 -0.00046 -0.00074 1.36059 D227 -3.00523 -0.00001 0.00069 0.00037 0.00105 -3.00418 D228 -0.87968 -0.00001 0.00066 0.00027 0.00093 -0.87875 D229 1.22610 0.00001 0.00066 0.00046 0.00112 1.22722 D230 -1.01613 0.00000 0.00020 0.00020 0.00040 -1.01572 D231 1.07045 0.00000 0.00019 0.00026 0.00045 1.07090 D232 -3.12872 0.00000 0.00019 0.00021 0.00040 -3.12832 D233 -3.04470 0.00000 0.00027 0.00033 0.00059 -3.04410 D234 -0.95812 0.00001 0.00025 0.00039 0.00064 -0.95747 D235 1.12590 0.00000 0.00026 0.00034 0.00059 1.12649 D236 1.19731 0.00001 0.00022 0.00032 0.00054 1.19785 D237 -2.99929 0.00001 0.00020 0.00038 0.00058 -2.99871 D238 -0.91528 0.00001 0.00021 0.00033 0.00053 -0.91475 D239 1.09965 0.00001 0.00005 0.00017 0.00022 1.09987 D240 -1.10893 0.00000 0.00008 0.00009 0.00016 -1.10877 D241 3.11937 0.00000 0.00003 0.00007 0.00010 3.11947 D242 -0.01636 -0.00001 -0.00019 0.00011 -0.00009 -0.01645 D243 -3.12918 -0.00002 -0.00006 -0.00005 -0.00011 -3.12929 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007845 0.001800 NO RMS Displacement 0.001836 0.001200 NO Predicted change in Energy=-2.607002D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 16:33:24 2014, MaxMem= 1048576000 cpu: 2.5 (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 -7.386056 0.827774 0.725737 2 6 0 -5.545058 -0.110851 -0.494251 3 6 0 -6.419720 -0.038971 -1.746277 4 6 0 -7.850021 -0.457036 -1.361609 5 6 0 -8.270984 0.232748 -0.091500 6 1 0 -6.031451 -0.747318 -2.481956 7 1 0 -8.513920 -0.151709 -2.183533 8 1 0 -9.321052 0.289402 0.175770 9 1 0 -5.616300 -1.102969 -0.035425 10 8 0 -6.037058 0.865546 0.483322 11 8 0 -4.244912 0.241636 -0.796151 12 8 0 -6.390275 1.238281 -2.350977 13 1 0 -6.577612 1.898509 -1.663852 14 8 0 -7.837010 -1.884952 -1.235016 15 1 0 -8.642271 -2.153755 -0.765530 16 6 0 -7.855711 1.576570 1.949802 17 8 0 -7.062635 1.659783 3.033045 18 8 0 -8.940460 2.114834 1.956702 19 6 0 -5.960644 0.765903 3.286268 20 1 0 -6.173081 -0.241942 2.916874 21 1 0 -5.041514 1.147422 2.838958 22 1 0 -5.869120 0.736585 4.373916 23 6 0 -2.207417 -1.054663 -0.613748 24 6 0 -0.866017 0.779318 -1.277983 25 6 0 -1.764259 1.798182 -0.546525 26 6 0 -2.499403 1.119171 0.620508 27 6 0 -3.206111 -0.154642 0.121160 28 1 0 -1.436438 -1.382103 0.101209 29 1 0 -2.514767 2.130167 -1.279569 30 1 0 -1.751474 0.838433 1.369651 31 1 0 -3.639759 -0.697389 0.966706 32 1 0 -0.472231 1.212901 -2.205776 33 8 0 -1.584930 -0.360018 -1.694214 34 8 0 0.202662 0.446349 -0.417050 35 8 0 -1.028159 2.898458 -0.043982 36 1 0 -0.287949 3.089536 -0.646515 37 8 0 -3.400376 1.987630 1.277857 38 1 0 -4.199889 2.049563 0.725540 39 6 0 -2.870223 -2.322704 -1.138480 40 8 0 -2.221240 -2.846625 -2.183736 41 8 0 -3.841903 -2.826295 -0.611348 42 6 0 -2.768743 -4.077246 -2.695079 43 1 0 -2.740581 -4.854655 -1.927382 44 1 0 -3.802293 -3.928604 -3.016858 45 1 0 -2.135602 -4.345104 -3.540615 46 6 0 2.600304 0.652545 -0.457440 47 6 0 3.729486 -1.271563 0.357644 48 6 0 2.961352 -2.042549 -0.752048 49 6 0 1.486669 -1.614898 -0.724900 50 6 0 1.369113 -0.094833 -1.030231 51 1 0 3.384598 0.681593 -1.221357 52 1 0 3.022901 -3.113359 -0.515757 53 1 0 0.928555 -2.176003 -1.478303 54 1 0 1.336606 0.059207 -2.112512 55 1 0 3.740766 -1.839390 1.291624 56 8 0 3.088306 -0.038787 0.702630 57 8 0 5.036048 -1.029653 -0.093082 58 8 0 3.468846 -1.774985 -2.043103 59 1 0 4.389277 -2.095208 -2.056731 60 8 0 0.914952 -1.958411 0.534085 61 1 0 1.095671 -1.224674 1.144377 62 6 0 2.214928 2.086415 -0.123368 63 8 0 2.399454 2.404256 1.155770 64 8 0 1.775979 2.835300 -0.976571 65 6 0 1.912812 3.707632 1.558128 66 1 0 2.356490 4.487379 0.935508 67 1 0 0.824523 3.725378 1.467244 68 1 0 2.219496 3.817232 2.597798 69 6 0 7.408329 -1.464913 0.088123 70 6 0 7.422819 0.889759 -0.453477 71 6 0 6.590508 1.302985 0.779628 72 6 0 6.289586 0.096773 1.687752 73 6 0 6.095555 -1.178299 0.854834 74 1 0 8.028514 -2.119217 0.711726 75 1 0 5.642600 1.733984 0.426643 76 1 0 7.175419 -0.057146 2.314506 77 1 0 5.869147 -2.022840 1.515655 78 1 0 6.759564 0.634945 -1.288230 79 8 0 8.205000 -0.296694 -0.126970 80 8 0 8.284940 1.870005 -0.875888 81 1 0 8.567653 2.357355 -0.079130 82 8 0 7.340263 2.284428 1.484898 83 1 0 6.881038 2.454102 2.323185 84 8 0 5.228522 0.376201 2.581041 85 1 0 4.419676 0.540450 2.054337 86 6 0 7.180482 -2.208735 -1.248726 87 8 0 7.981135 -1.785035 -2.234112 88 8 0 6.382134 -3.107360 -1.390441 89 1 0 8.533827 -1.063129 -1.859033 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1303387 0.0232168 0.0211813 Leave Link 202 at Sat Mar 29 16:33:24 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 7770.1948557884 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 Sat Mar 29 16:33:24 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= 1.00D-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= 704 704 704 704 704 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 16:33:26 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 Sat Mar 29 16:33:27 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= -0.000002 -0.000252 0.000309 Rot= 1.000000 0.000011 0.000001 -0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 16:33:28 2014, MaxMem= 1048576000 cpu: 14.9 (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. Cycle 1 Pass 1 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= -2856.97509144275 DIIS: error= 4.84D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97509144275 IErMin= 1 ErrMin= 4.84D-05 ErrMax= 4.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-06 BMatP= 7.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.386 Goal= None Shift= 0.000 RMSDP=5.69D-06 MaxDP=3.39D-04 OVMax= 4.01D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.69D-06 CP: 1.00D+00 E= -2856.97510630856 Delta-E= -0.000014865811 Rises=F Damp=F DIIS: error= 6.38D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97510630856 IErMin= 2 ErrMin= 6.38D-06 ErrMax= 6.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 7.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.656D-01 0.107D+01 Coeff: -0.656D-01 0.107D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=9.60D-07 MaxDP=5.05D-05 DE=-1.49D-05 OVMax= 7.93D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 8.26D-07 CP: 1.00D+00 1.09D+00 E= -2856.97510642059 Delta-E= -0.000000112033 Rises=F Damp=F DIIS: error= 6.20D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97510642059 IErMin= 3 ErrMin= 6.20D-06 ErrMax= 6.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 1.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-01 0.568D+00 0.476D+00 Coeff: -0.437D-01 0.568D+00 0.476D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.66D-07 MaxDP=4.33D-05 DE=-1.12D-07 OVMax= 3.30D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.84D-07 CP: 1.00D+00 1.10D+00 5.60D-01 E= -2856.97510650416 Delta-E= -0.000000083568 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97510650416 IErMin= 4 ErrMin= 1.95D-06 ErrMax= 1.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-09 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01 0.144D+00 0.240D+00 0.629D+00 Coeff: -0.125D-01 0.144D+00 0.240D+00 0.629D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=1.30D-05 DE=-8.36D-08 OVMax= 1.24D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.47D-08 CP: 1.00D+00 1.10D+00 6.25D-01 7.80D-01 E= -2856.97510651003 Delta-E= -0.000000005870 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97510651003 IErMin= 5 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 8.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-02 0.359D-01 0.969D-01 0.346D+00 0.525D+00 Coeff: -0.357D-02 0.359D-01 0.969D-01 0.346D+00 0.525D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.57D-08 MaxDP=4.27D-06 DE=-5.87D-09 OVMax= 7.11D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.28D-08 CP: 1.00D+00 1.10D+00 6.33D-01 8.28D-01 6.72D-01 E= -2856.97510651067 Delta-E= -0.000000000642 Rises=F Damp=F DIIS: error= 4.48D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97510651067 IErMin= 6 ErrMin= 4.48D-07 ErrMax= 4.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.770D-04-0.493D-02 0.175D-01 0.107D+00 0.345D+00 0.535D+00 Coeff: 0.770D-04-0.493D-02 0.175D-01 0.107D+00 0.345D+00 0.535D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=2.14D-06 DE=-6.42D-10 OVMax= 3.40D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.13D-08 CP: 1.00D+00 1.10D+00 6.38D-01 8.39D-01 7.41D-01 CP: 6.03D-01 E= -2856.97510651106 Delta-E= -0.000000000389 Rises=F Damp=F DIIS: error= 9.05D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97510651106 IErMin= 7 ErrMin= 9.05D-08 ErrMax= 9.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-11 BMatP= 2.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.479D-03-0.759D-02-0.146D-02 0.217D-01 0.141D+00 0.312D+00 Coeff-Com: 0.533D+00 Coeff: 0.479D-03-0.759D-02-0.146D-02 0.217D-01 0.141D+00 0.312D+00 Coeff: 0.533D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.98D-09 MaxDP=4.98D-07 DE=-3.89D-10 OVMax= 6.00D-07 SCF Done: E(RB3LYP) = -2856.97510651 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0086 KE= 2.832507824975D+03 PE=-2.223255132567D+04 EE= 8.772873538394D+03 Leave Link 502 at Sat Mar 29 16:35:42 2014, MaxMem= 1048576000 cpu: 1062.2 (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 Sat Mar 29 16:35:42 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 Sat Mar 29 16:35:42 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 Sat Mar 29 16:36:37 2014, MaxMem= 1048576000 cpu: 437.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.86078186D+00-1.08477050D+00 9.58573267D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003522 0.000006963 -0.000004722 2 6 0.000011072 -0.000006933 0.000000159 3 6 0.000002851 -0.000006586 -0.000000167 4 6 0.000003399 -0.000008403 -0.000004439 5 6 -0.000002051 0.000000772 -0.000004259 6 1 0.000002313 -0.000003811 0.000000554 7 1 -0.000000644 -0.000000211 0.000001745 8 1 0.000000806 0.000000794 0.000002223 9 1 -0.000003513 -0.000000923 -0.000005382 10 8 0.000001897 0.000015122 0.000000608 11 8 -0.000011650 -0.000002648 -0.000008151 12 8 -0.000006238 0.000005356 -0.000003473 13 1 0.000006368 0.000001170 0.000001932 14 8 0.000001389 0.000006210 0.000005699 15 1 -0.000000994 -0.000002234 -0.000003187 16 6 -0.000024761 -0.000035038 0.000013108 17 8 0.000033127 0.000021241 -0.000011705 18 8 0.000001540 0.000007575 -0.000003807 19 6 -0.000029521 -0.000002903 0.000003489 20 1 0.000006643 0.000002569 0.000002498 21 1 0.000001220 0.000005139 -0.000003736 22 1 0.000000825 -0.000003547 0.000003277 23 6 0.000003923 0.000005194 -0.000014378 24 6 0.000039119 -0.000010198 0.000046671 25 6 0.000001897 0.000018315 -0.000014828 26 6 -0.000019383 -0.000014954 0.000016191 27 6 0.000003848 0.000011094 0.000008120 28 1 -0.000002111 -0.000004444 0.000004442 29 1 0.000002351 0.000003430 0.000001583 30 1 0.000001238 -0.000000928 -0.000004293 31 1 -0.000000017 0.000001433 -0.000000475 32 1 0.000001857 -0.000008621 -0.000004947 33 8 -0.000008984 -0.000016553 -0.000007527 34 8 -0.000020375 0.000012441 -0.000036517 35 8 0.000011721 -0.000003329 0.000006303 36 1 -0.000009587 0.000001301 -0.000003079 37 8 -0.000000178 0.000001811 -0.000012312 38 1 -0.000003525 -0.000003338 0.000003424 39 6 0.000013326 -0.000004917 0.000024809 40 8 0.000001901 -0.000000793 -0.000007083 41 8 -0.000004908 0.000001190 -0.000007598 42 6 -0.000002031 -0.000002226 0.000000135 43 1 0.000001018 -0.000001163 0.000002103 44 1 0.000000323 -0.000001684 0.000001411 45 1 0.000000482 -0.000001171 0.000000851 46 6 0.000013557 -0.000035846 0.000030165 47 6 -0.000024577 -0.000005189 0.000010529 48 6 -0.000010696 -0.000000229 0.000042701 49 6 0.000002899 0.000005504 -0.000013323 50 6 -0.000013739 -0.000000172 0.000001056 51 1 0.000001947 0.000007689 -0.000005310 52 1 0.000007481 0.000004242 -0.000002077 53 1 0.000002978 0.000001629 0.000000257 54 1 0.000001038 0.000000735 -0.000000383 55 1 -0.000004995 0.000002950 0.000000752 56 8 0.000013382 0.000009743 -0.000030622 57 8 0.000003026 0.000018033 -0.000009661 58 8 0.000016352 0.000012452 -0.000023496 59 1 -0.000005802 -0.000009732 -0.000000854 60 8 -0.000014444 -0.000006644 0.000006824 61 1 0.000001413 0.000004496 0.000001648 62 6 -0.000035870 0.000022641 -0.000057164 63 8 0.000020163 0.000000100 0.000037866 64 8 0.000012154 -0.000013829 0.000016708 65 6 0.000000842 -0.000012348 -0.000006849 66 1 -0.000002218 0.000001841 -0.000003156 67 1 -0.000001686 0.000004731 -0.000001991 68 1 -0.000002152 -0.000000540 -0.000001178 69 6 -0.000007931 -0.000008480 -0.000004065 70 6 -0.000000595 0.000003481 -0.000030387 71 6 0.000002656 -0.000042489 -0.000008920 72 6 0.000000899 0.000008845 -0.000020347 73 6 0.000012731 -0.000005831 0.000009657 74 1 0.000001635 -0.000000613 0.000003190 75 1 0.000002815 0.000005730 -0.000003069 76 1 -0.000004866 0.000000409 0.000003635 77 1 0.000003449 0.000001509 0.000003562 78 1 -0.000004395 -0.000002568 -0.000000902 79 8 0.000002917 0.000017190 0.000004205 80 8 -0.000003086 -0.000006922 0.000023942 81 1 0.000001520 -0.000003685 -0.000006697 82 8 0.000016809 0.000030079 -0.000000004 83 1 -0.000009849 0.000013405 0.000027148 84 8 0.000006274 0.000007818 0.000006431 85 1 -0.000006436 -0.000013206 0.000001883 86 6 -0.000005989 -0.000004593 0.000023482 87 8 0.000007076 -0.000002238 -0.000007717 88 8 0.000000684 0.000008799 -0.000005129 89 1 -0.000006881 -0.000000463 0.000002392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057164 RMS 0.000012315 Leave Link 716 at Sat Mar 29 16:36:37 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048326 RMS 0.000006440 Search for a local minimum. Step number 37 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .64395D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 DE= -2.92D-07 DEPred=-2.61D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 8.86D-03 DXMaxT set to 6.87D-01 ITU= 0 0 1 1 1 0 1 1 0 1 1 1 -1 -1 1 1 1 1 1 1 ITU= 0 0 0 0 -1 1 0 -1 0 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00105 0.00154 0.00343 0.00416 0.00503 Eigenvalues --- 0.00559 0.00593 0.00650 0.00687 0.00725 Eigenvalues --- 0.00758 0.00851 0.00976 0.01020 0.01041 Eigenvalues --- 0.01192 0.01279 0.01308 0.01368 0.01406 Eigenvalues --- 0.01407 0.01440 0.01481 0.01520 0.01554 Eigenvalues --- 0.01577 0.01598 0.01736 0.01802 0.01901 Eigenvalues --- 0.02029 0.02161 0.02211 0.02275 0.02319 Eigenvalues --- 0.02536 0.02908 0.03020 0.03089 0.03159 Eigenvalues --- 0.03310 0.03493 0.03737 0.03925 0.04062 Eigenvalues --- 0.04139 0.04309 0.04416 0.04431 0.04470 Eigenvalues --- 0.04613 0.04663 0.04762 0.04831 0.04852 Eigenvalues --- 0.04874 0.04945 0.04964 0.05012 0.05099 Eigenvalues --- 0.05209 0.05303 0.05367 0.05430 0.05527 Eigenvalues --- 0.05676 0.05719 0.05782 0.05796 0.05902 Eigenvalues --- 0.05950 0.06145 0.06284 0.06393 0.06466 Eigenvalues --- 0.06629 0.06728 0.06785 0.06806 0.06852 Eigenvalues --- 0.06973 0.06994 0.07131 0.07274 0.07346 Eigenvalues --- 0.07367 0.07499 0.07537 0.07688 0.08044 Eigenvalues --- 0.08246 0.08704 0.08824 0.08957 0.09477 Eigenvalues --- 0.09604 0.09758 0.09937 0.10151 0.10235 Eigenvalues --- 0.10355 0.10632 0.10690 0.10817 0.10856 Eigenvalues --- 0.11640 0.11782 0.12126 0.12204 0.12883 Eigenvalues --- 0.13298 0.14751 0.15268 0.15667 0.15786 Eigenvalues --- 0.15872 0.15928 0.15955 0.15992 0.16000 Eigenvalues --- 0.16003 0.16005 0.16011 0.16018 0.16032 Eigenvalues --- 0.16037 0.16074 0.16108 0.16162 0.16363 Eigenvalues --- 0.16520 0.16646 0.16698 0.16857 0.17198 Eigenvalues --- 0.17240 0.17795 0.18153 0.18732 0.18837 Eigenvalues --- 0.19289 0.19512 0.19682 0.19938 0.19992 Eigenvalues --- 0.20396 0.20833 0.21377 0.21489 0.22048 Eigenvalues --- 0.22875 0.23369 0.23669 0.24082 0.24338 Eigenvalues --- 0.24665 0.24864 0.24998 0.25050 0.25120 Eigenvalues --- 0.25310 0.25367 0.25545 0.25930 0.26640 Eigenvalues --- 0.26713 0.26959 0.27020 0.27306 0.27560 Eigenvalues --- 0.27646 0.27707 0.27840 0.28111 0.28750 Eigenvalues --- 0.29238 0.29551 0.30253 0.30443 0.30505 Eigenvalues --- 0.30555 0.30640 0.30712 0.30728 0.30766 Eigenvalues --- 0.30791 0.30932 0.30970 0.30982 0.31017 Eigenvalues --- 0.31121 0.31124 0.31158 0.31166 0.31234 Eigenvalues --- 0.31479 0.31527 0.31548 0.31722 0.31779 Eigenvalues --- 0.31847 0.31867 0.31909 0.31932 0.31942 Eigenvalues --- 0.31970 0.32352 0.32746 0.32974 0.33509 Eigenvalues --- 0.34187 0.34846 0.35491 0.36665 0.37282 Eigenvalues --- 0.38289 0.39168 0.39717 0.40557 0.40777 Eigenvalues --- 0.40811 0.41123 0.41224 0.41556 0.41911 Eigenvalues --- 0.42219 0.42440 0.42754 0.42941 0.43165 Eigenvalues --- 0.43692 0.43870 0.43973 0.44221 0.44585 Eigenvalues --- 0.44855 0.45879 0.47027 0.47204 0.49376 Eigenvalues --- 0.52411 0.52626 0.52835 0.53172 0.53307 Eigenvalues --- 0.53605 0.53613 0.53679 0.53679 0.53929 Eigenvalues --- 0.53963 0.54062 0.54386 0.54423 0.55072 Eigenvalues --- 0.60079 0.77263 0.89353 0.89635 0.89895 Eigenvalues --- 0.90512 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-3.97238479D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.09D-06 SmlDif= 1.00D-05 RMS Error= 0.1816375707D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.14421 -0.07762 -0.06081 -0.04091 0.03514 Iteration 1 RMS(Cart)= 0.00083497 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 3.68D-03 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R2 2.59105 0.00001 0.00000 0.00003 0.00003 2.59108 R3 2.85318 0.00001 -0.00001 0.00001 0.00000 2.85318 R4 2.88935 -0.00001 0.00000 -0.00002 -0.00002 2.88933 R5 2.07000 0.00000 0.00000 0.00000 0.00000 2.07000 R6 2.77157 0.00001 0.00003 0.00003 0.00007 2.77163 R7 2.60876 -0.00001 -0.00002 -0.00001 -0.00003 2.60873 R8 2.90828 0.00000 0.00000 0.00000 0.00000 2.90828 R9 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R10 2.67107 0.00001 0.00001 0.00001 0.00002 2.67109 R11 2.84477 0.00000 0.00000 0.00000 0.00000 2.84477 R12 2.07831 0.00000 0.00000 0.00000 0.00000 2.07830 R13 2.70907 -0.00001 0.00000 -0.00001 -0.00001 2.70905 R14 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R15 2.72383 0.00000 0.00000 0.00002 0.00002 2.72385 R16 1.83521 0.00000 0.00000 0.00000 0.00000 1.83522 R17 1.83325 0.00000 0.00000 0.00000 0.00000 1.83325 R18 2.54188 0.00001 -0.00001 0.00001 0.00000 2.54188 R19 2.28841 0.00000 0.00000 0.00000 0.00000 2.28841 R20 2.72378 -0.00001 -0.00002 -0.00002 -0.00004 2.72374 R21 2.06779 0.00000 0.00000 0.00000 0.00000 2.06778 R22 2.06183 0.00000 0.00000 0.00000 0.00000 2.06184 R23 2.06336 0.00000 0.00000 0.00001 0.00001 2.06337 R24 2.89536 0.00001 0.00002 0.00003 0.00004 2.89541 R25 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 R26 2.69737 0.00000 -0.00002 -0.00004 -0.00006 2.69731 R27 2.87995 0.00000 0.00000 0.00000 0.00000 2.87995 R28 2.91530 0.00001 -0.00003 0.00005 0.00002 2.91532 R29 2.07342 0.00000 0.00000 0.00000 -0.00001 2.07341 R30 2.66456 0.00002 0.00003 0.00005 0.00009 2.66465 R31 2.66856 -0.00005 -0.00001 -0.00008 -0.00009 2.66847 R32 2.90518 0.00001 0.00000 0.00003 0.00002 2.90520 R33 2.07941 0.00000 0.00000 -0.00001 0.00000 2.07941 R34 2.67581 0.00000 -0.00001 -0.00001 -0.00002 2.67579 R35 2.91005 -0.00001 0.00000 -0.00004 -0.00004 2.91000 R36 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 R37 2.67120 0.00000 -0.00002 -0.00001 -0.00003 2.67116 R38 2.06800 0.00000 0.00000 0.00000 -0.00001 2.06799 R39 2.69210 -0.00001 0.00000 0.00000 -0.00001 2.69209 R40 1.83942 -0.00001 -0.00001 -0.00001 -0.00001 1.83940 R41 1.84005 0.00000 0.00000 0.00000 0.00000 1.84004 R42 2.52703 0.00001 -0.00001 -0.00001 -0.00001 2.52702 R43 2.29556 0.00000 0.00000 0.00001 0.00001 2.29556 R44 2.72256 0.00000 0.00000 0.00001 0.00001 2.72256 R45 2.06536 0.00000 0.00000 0.00000 0.00000 2.06535 R46 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R47 2.05932 0.00000 0.00000 0.00000 0.00000 2.05932 R48 2.92907 0.00000 0.00000 -0.00001 -0.00001 2.92906 R49 2.06969 0.00001 0.00000 0.00002 0.00002 2.06970 R50 2.71348 -0.00003 -0.00003 -0.00006 -0.00009 2.71339 R51 2.87593 0.00000 0.00004 0.00001 0.00005 2.87598 R52 2.93721 0.00000 -0.00004 -0.00005 -0.00010 2.93711 R53 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R54 2.70559 -0.00002 0.00001 -0.00005 -0.00004 2.70555 R55 2.65153 0.00001 0.00001 0.00000 0.00001 2.65154 R56 2.90201 0.00001 0.00000 0.00001 0.00001 2.90202 R57 2.07548 0.00000 -0.00001 -0.00001 -0.00002 2.07546 R58 2.66978 0.00003 0.00002 0.00007 0.00008 2.66986 R59 2.93829 -0.00001 -0.00001 0.00000 -0.00001 2.93828 R60 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R61 2.69238 0.00001 0.00000 0.00001 0.00001 2.69239 R62 2.06674 0.00000 0.00000 0.00000 0.00000 2.06674 R63 2.70118 0.00001 0.00001 0.00003 0.00004 2.70122 R64 1.84180 0.00000 -0.00001 -0.00001 -0.00002 1.84178 R65 1.83555 0.00000 0.00000 0.00000 0.00000 1.83555 R66 2.51502 0.00003 -0.00002 0.00004 0.00002 2.51503 R67 2.30008 -0.00003 0.00000 -0.00002 -0.00003 2.30006 R68 2.73684 -0.00001 0.00001 -0.00002 -0.00001 2.73684 R69 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R70 2.06400 0.00000 -0.00001 0.00000 -0.00001 2.06399 R71 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R72 2.92350 -0.00001 0.00000 -0.00005 -0.00005 2.92345 R73 2.07149 0.00000 0.00000 0.00001 0.00000 2.07150 R74 2.70283 0.00001 0.00002 0.00002 0.00004 2.70287 R75 2.92288 -0.00001 -0.00002 -0.00003 -0.00006 2.92282 R76 2.91780 0.00001 0.00004 0.00004 0.00009 2.91789 R77 2.07151 0.00000 -0.00001 0.00001 0.00000 2.07151 R78 2.75543 -0.00001 0.00000 -0.00002 -0.00001 2.75541 R79 2.59283 -0.00001 0.00000 0.00000 0.00000 2.59283 R80 2.90931 0.00000 -0.00002 -0.00002 -0.00003 2.90928 R81 2.07774 0.00000 0.00001 -0.00001 0.00000 2.07774 R82 2.68765 0.00005 -0.00002 0.00007 0.00004 2.68769 R83 2.90133 0.00000 0.00000 -0.00002 -0.00002 2.90132 R84 2.07114 0.00000 0.00000 0.00000 0.00000 2.07113 R85 2.67375 0.00000 0.00000 -0.00001 -0.00001 2.67373 R86 2.07112 0.00000 -0.00001 0.00000 0.00000 2.07112 R87 1.84407 -0.00001 0.00001 -0.00001 0.00000 1.84406 R88 1.83450 0.00003 0.00002 0.00003 0.00005 1.83455 R89 1.85022 0.00000 0.00000 0.00001 0.00001 1.85023 R90 2.52938 0.00000 0.00002 0.00002 0.00004 2.52942 R91 2.28725 -0.00001 -0.00001 -0.00001 -0.00002 2.28723 R92 1.85857 0.00000 -0.00001 -0.00001 -0.00001 1.85856 A1 2.15639 0.00000 0.00000 -0.00003 -0.00003 2.15636 A2 2.10356 -0.00001 0.00000 -0.00002 -0.00001 2.10354 A3 2.02163 0.00001 0.00000 0.00004 0.00004 2.02167 A4 1.92663 0.00000 0.00001 0.00001 0.00001 1.92664 A5 1.89927 0.00000 -0.00002 -0.00005 -0.00007 1.89921 A6 1.92589 0.00000 0.00001 -0.00002 -0.00001 1.92588 A7 1.87754 0.00000 -0.00002 0.00002 0.00000 1.87754 A8 1.96504 0.00000 0.00001 0.00003 0.00003 1.96508 A9 1.86681 0.00000 0.00001 0.00002 0.00003 1.86685 A10 1.89042 0.00000 0.00000 -0.00003 -0.00002 1.89040 A11 1.89400 0.00000 0.00001 0.00003 0.00004 1.89404 A12 1.96155 0.00000 0.00000 -0.00004 -0.00004 1.96151 A13 1.89912 0.00000 0.00000 -0.00001 -0.00001 1.89911 A14 1.95170 0.00000 -0.00001 0.00001 0.00000 1.95170 A15 1.86542 0.00000 0.00000 0.00004 0.00003 1.86545 A16 1.92442 0.00000 0.00000 0.00001 0.00001 1.92443 A17 1.87424 0.00000 -0.00001 0.00000 -0.00001 1.87423 A18 1.85898 0.00000 0.00000 -0.00001 -0.00001 1.85897 A19 1.91190 0.00000 0.00000 -0.00001 -0.00001 1.91189 A20 1.96539 0.00000 0.00000 -0.00001 -0.00001 1.96538 A21 1.92623 0.00000 0.00000 0.00003 0.00003 1.92626 A22 2.13171 0.00000 0.00000 0.00001 0.00002 2.13173 A23 2.05385 0.00000 0.00000 -0.00002 -0.00002 2.05383 A24 2.09715 0.00000 -0.00001 0.00001 0.00000 2.09715 A25 2.01479 0.00000 -0.00001 -0.00005 -0.00006 2.01473 A26 2.05938 -0.00001 0.00001 0.00000 0.00000 2.05938 A27 1.88348 0.00000 -0.00001 0.00000 -0.00001 1.88347 A28 1.88724 0.00000 0.00000 0.00002 0.00002 1.88726 A29 2.09460 0.00001 -0.00002 0.00002 -0.00001 2.09459 A30 2.09867 0.00000 0.00001 -0.00002 0.00000 2.09867 A31 2.08985 0.00000 0.00001 0.00000 0.00001 2.08986 A32 2.15783 0.00001 0.00000 0.00000 0.00000 2.15783 A33 1.94278 0.00001 0.00001 0.00003 0.00004 1.94282 A34 1.93391 -0.00001 0.00000 -0.00003 -0.00003 1.93387 A35 1.82941 0.00001 0.00001 0.00003 0.00005 1.82945 A36 1.92540 0.00000 -0.00002 -0.00001 -0.00002 1.92537 A37 1.90479 -0.00001 -0.00001 -0.00002 -0.00003 1.90476 A38 1.92533 0.00000 0.00000 0.00000 0.00000 1.92534 A39 1.89609 0.00000 -0.00001 -0.00002 -0.00003 1.89606 A40 1.94064 0.00000 0.00000 0.00001 0.00001 1.94065 A41 1.95026 0.00001 -0.00001 -0.00004 -0.00005 1.95021 A42 1.90796 0.00000 0.00001 0.00005 0.00006 1.90802 A43 1.85523 0.00000 0.00000 -0.00002 -0.00002 1.85521 A44 1.91130 0.00000 0.00002 0.00003 0.00004 1.91134 A45 1.92721 0.00000 0.00002 -0.00001 0.00001 1.92722 A46 1.95708 0.00000 -0.00003 0.00002 -0.00001 1.95707 A47 1.88314 0.00000 -0.00001 0.00006 0.00005 1.88319 A48 1.82625 0.00000 0.00000 -0.00008 -0.00007 1.82617 A49 1.91463 -0.00001 0.00001 -0.00004 -0.00002 1.91461 A50 1.95551 0.00001 0.00000 0.00004 0.00004 1.95555 A51 1.92480 0.00000 0.00001 0.00002 0.00004 1.92483 A52 1.85513 0.00000 0.00000 0.00003 0.00002 1.85515 A53 1.95927 0.00000 0.00000 -0.00002 -0.00003 1.95925 A54 1.88895 0.00000 0.00001 0.00001 0.00002 1.88897 A55 1.89903 0.00000 -0.00004 -0.00007 -0.00011 1.89892 A56 1.93538 0.00000 0.00003 0.00003 0.00006 1.93544 A57 1.91627 0.00000 -0.00001 0.00002 0.00001 1.91628 A58 1.88170 0.00000 -0.00002 -0.00004 -0.00006 1.88164 A59 1.96758 0.00000 0.00000 -0.00001 0.00000 1.96757 A60 1.89988 0.00000 -0.00001 -0.00001 -0.00002 1.89986 A61 1.94604 0.00000 0.00003 0.00001 0.00003 1.94607 A62 1.84905 0.00000 0.00001 0.00003 0.00004 1.84909 A63 1.90287 0.00001 -0.00001 0.00001 0.00000 1.90287 A64 1.88566 -0.00001 0.00001 -0.00002 -0.00001 1.88566 A65 1.92036 0.00000 0.00001 0.00000 0.00001 1.92037 A66 1.92017 0.00000 -0.00003 0.00001 -0.00002 1.92015 A67 1.91513 0.00000 0.00000 0.00000 -0.00001 1.91512 A68 1.91937 0.00000 0.00002 0.00000 0.00003 1.91940 A69 1.97374 0.00000 -0.00001 0.00002 0.00002 1.97376 A70 2.03399 0.00001 0.00000 0.00002 0.00002 2.03400 A71 1.90516 0.00000 -0.00001 -0.00005 -0.00006 1.90510 A72 1.87408 0.00000 0.00000 0.00003 0.00003 1.87411 A73 1.96498 0.00000 0.00001 0.00004 0.00005 1.96502 A74 2.14529 0.00001 -0.00001 -0.00004 -0.00005 2.14524 A75 2.17119 -0.00001 0.00000 0.00001 0.00001 2.17120 A76 2.01269 0.00000 0.00000 0.00000 0.00000 2.01269 A77 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A78 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A79 1.83853 0.00000 0.00000 0.00000 0.00000 1.83853 A80 1.90498 0.00000 0.00000 0.00000 0.00000 1.90498 A81 1.93392 0.00000 0.00000 0.00000 0.00000 1.93392 A82 1.93319 0.00000 0.00000 0.00000 0.00001 1.93320 A83 1.90059 0.00000 -0.00002 0.00003 0.00001 1.90060 A84 1.91384 0.00001 0.00003 0.00002 0.00005 1.91389 A85 1.91163 -0.00001 0.00003 0.00001 0.00004 1.91167 A86 1.91018 0.00000 0.00001 0.00007 0.00008 1.91025 A87 1.88542 0.00000 -0.00005 -0.00003 -0.00009 1.88533 A88 1.94157 -0.00001 0.00000 -0.00009 -0.00009 1.94147 A89 1.93633 0.00000 -0.00003 0.00003 0.00000 1.93633 A90 1.95823 0.00000 0.00001 -0.00001 0.00001 1.95824 A91 1.89269 0.00001 0.00000 -0.00003 -0.00003 1.89266 A92 1.81937 0.00000 0.00001 0.00000 0.00000 1.81937 A93 1.93309 0.00000 -0.00002 0.00007 0.00005 1.93314 A94 1.92406 -0.00001 0.00002 -0.00005 -0.00003 1.92403 A95 1.90055 0.00000 0.00000 0.00007 0.00007 1.90062 A96 1.87792 0.00000 -0.00001 0.00000 0.00000 1.87792 A97 1.96164 0.00000 0.00000 -0.00004 -0.00004 1.96160 A98 1.89813 0.00000 0.00002 0.00003 0.00005 1.89818 A99 1.88427 0.00000 0.00000 -0.00003 -0.00003 1.88424 A100 1.94027 0.00000 -0.00001 -0.00003 -0.00004 1.94022 A101 1.91917 -0.00001 -0.00002 0.00002 0.00000 1.91917 A102 1.91272 0.00000 0.00001 -0.00004 -0.00004 1.91268 A103 1.91115 0.00001 -0.00001 0.00002 0.00001 1.91116 A104 1.90498 0.00000 0.00002 -0.00002 -0.00001 1.90498 A105 1.95939 0.00000 0.00000 0.00000 0.00000 1.95939 A106 1.85512 0.00000 0.00001 0.00002 0.00003 1.85515 A107 1.88404 0.00000 0.00001 0.00000 0.00001 1.88406 A108 1.92705 0.00000 -0.00001 -0.00003 -0.00004 1.92701 A109 1.92634 0.00000 0.00000 0.00003 0.00002 1.92636 A110 1.91640 0.00000 0.00001 -0.00001 0.00001 1.91641 A111 1.89799 0.00000 -0.00002 0.00000 -0.00001 1.89798 A112 1.91162 0.00000 0.00001 0.00000 0.00001 1.91163 A113 1.95205 0.00000 0.00004 0.00004 0.00008 1.95213 A114 2.04795 0.00001 -0.00003 0.00000 -0.00003 2.04792 A115 1.86480 0.00000 -0.00004 0.00000 -0.00004 1.86477 A116 1.87383 0.00000 0.00002 0.00001 0.00003 1.87386 A117 1.98327 -0.00003 -0.00001 -0.00010 -0.00011 1.98316 A118 2.11431 0.00001 0.00001 0.00006 0.00007 2.11438 A119 2.18559 0.00001 0.00000 0.00004 0.00004 2.18562 A120 2.02123 -0.00001 0.00001 -0.00001 -0.00001 2.02122 A121 1.92589 0.00000 -0.00002 0.00000 -0.00002 1.92588 A122 1.90319 0.00000 0.00001 0.00003 0.00003 1.90323 A123 1.83492 0.00000 -0.00001 -0.00001 -0.00002 1.83490 A124 1.92387 0.00000 0.00003 0.00000 0.00003 1.92390 A125 1.93680 0.00000 0.00000 0.00000 0.00000 1.93680 A126 1.93719 0.00000 -0.00001 -0.00002 -0.00002 1.93717 A127 1.88466 0.00000 -0.00001 -0.00002 -0.00003 1.88463 A128 1.97781 0.00000 -0.00001 0.00001 0.00000 1.97781 A129 1.97408 -0.00001 0.00003 -0.00007 -0.00005 1.97403 A130 1.83169 0.00000 -0.00002 0.00003 0.00000 1.83170 A131 1.86292 0.00000 0.00000 0.00005 0.00005 1.86298 A132 1.92289 0.00001 0.00001 0.00001 0.00002 1.92291 A133 1.92219 0.00000 0.00000 0.00001 0.00001 1.92220 A134 1.90509 0.00000 0.00000 -0.00001 -0.00001 1.90508 A135 1.97509 0.00000 -0.00002 0.00002 -0.00001 1.97509 A136 1.88173 0.00000 0.00003 -0.00002 0.00001 1.88173 A137 1.88789 0.00001 -0.00001 0.00002 0.00001 1.88790 A138 1.88936 0.00000 0.00001 -0.00002 -0.00001 1.88935 A139 1.94632 0.00000 -0.00002 0.00000 -0.00001 1.94631 A140 1.88941 -0.00001 -0.00001 -0.00004 -0.00005 1.88936 A141 1.87186 0.00001 0.00001 0.00009 0.00009 1.87196 A142 1.90496 0.00001 0.00003 0.00000 0.00004 1.90500 A143 1.92964 0.00000 -0.00002 0.00000 -0.00002 1.92962 A144 1.92110 -0.00001 0.00001 -0.00006 -0.00005 1.92105 A145 1.93411 0.00000 -0.00003 0.00001 -0.00003 1.93409 A146 1.86436 0.00000 -0.00002 -0.00001 -0.00002 1.86434 A147 1.94364 0.00001 0.00000 0.00004 0.00004 1.94368 A148 1.87103 0.00000 0.00001 -0.00002 -0.00001 1.87102 A149 1.99517 -0.00001 0.00004 0.00001 0.00005 1.99522 A150 1.84712 0.00000 -0.00001 -0.00002 -0.00003 1.84708 A151 1.89609 0.00000 0.00002 -0.00006 -0.00004 1.89605 A152 1.94666 0.00000 0.00000 0.00000 0.00000 1.94666 A153 1.90377 0.00000 -0.00001 0.00004 0.00002 1.90380 A154 1.89176 0.00000 -0.00003 0.00000 -0.00003 1.89173 A155 1.90853 0.00000 0.00000 0.00001 0.00001 1.90854 A156 1.91661 0.00000 0.00002 0.00002 0.00004 1.91665 A157 1.98175 0.00000 -0.00001 0.00003 0.00002 1.98177 A158 1.86238 0.00000 -0.00001 0.00005 0.00003 1.86241 A159 1.87491 0.00002 -0.00010 0.00006 -0.00003 1.87487 A160 1.88917 0.00000 0.00001 0.00001 0.00001 1.88918 A161 1.97790 0.00000 0.00000 0.00001 0.00001 1.97791 A162 2.15965 0.00001 0.00001 -0.00001 0.00000 2.15965 A163 2.14525 -0.00001 0.00000 0.00000 0.00000 2.14525 A164 1.86266 -0.00001 0.00001 -0.00003 -0.00002 1.86265 D1 0.00260 0.00000 0.00000 -0.00002 -0.00003 0.00258 D2 -3.10573 0.00000 0.00000 -0.00004 -0.00004 -3.10577 D3 3.08067 0.00000 -0.00002 -0.00005 -0.00007 3.08060 D4 -0.02767 0.00000 -0.00001 -0.00007 -0.00009 -0.02775 D5 -0.30987 0.00000 -0.00004 -0.00014 -0.00018 -0.31005 D6 2.89251 0.00000 -0.00003 -0.00010 -0.00014 2.89238 D7 2.63317 0.00001 -0.00003 0.00042 0.00039 2.63356 D8 -0.52072 -0.00001 0.00003 0.00017 0.00020 -0.52052 D9 -0.56723 0.00001 -0.00004 0.00039 0.00034 -0.56689 D10 2.56206 -0.00001 0.00002 0.00013 0.00015 2.56221 D11 0.94584 0.00000 -0.00005 -0.00012 -0.00016 0.94568 D12 -1.11318 0.00000 -0.00005 -0.00011 -0.00016 -1.11334 D13 3.11085 0.00000 -0.00005 -0.00015 -0.00020 3.11064 D14 -1.11085 0.00000 -0.00002 -0.00011 -0.00013 -1.11098 D15 3.11331 0.00000 -0.00002 -0.00010 -0.00013 3.11318 D16 1.05416 0.00000 -0.00002 -0.00015 -0.00017 1.05399 D17 3.12907 0.00000 -0.00002 -0.00009 -0.00012 3.12895 D18 1.07005 0.00000 -0.00003 -0.00009 -0.00012 1.06993 D19 -0.98910 0.00000 -0.00003 -0.00013 -0.00016 -0.98926 D20 0.86362 0.00000 0.00005 0.00020 0.00025 0.86387 D21 -1.22388 0.00000 0.00006 0.00021 0.00027 -1.22361 D22 2.94418 0.00000 0.00006 0.00016 0.00022 2.94439 D23 -2.81123 0.00000 -0.00010 -0.00022 -0.00031 -2.81154 D24 -0.65004 0.00000 -0.00007 -0.00021 -0.00028 -0.65032 D25 1.40869 0.00000 -0.00008 -0.00016 -0.00024 1.40844 D26 0.80361 0.00000 -0.00002 -0.00003 -0.00005 0.80356 D27 2.88563 0.00000 -0.00002 -0.00004 -0.00006 2.88557 D28 -1.33388 0.00000 -0.00002 -0.00001 -0.00004 -1.33391 D29 2.85937 0.00000 -0.00001 -0.00001 -0.00002 2.85935 D30 -1.34180 0.00000 -0.00001 -0.00002 -0.00003 -1.34183 D31 0.72188 0.00000 -0.00001 0.00001 -0.00001 0.72187 D32 -1.36728 0.00000 -0.00002 0.00003 0.00001 -1.36727 D33 0.71474 0.00000 -0.00002 0.00002 0.00000 0.71474 D34 2.77841 0.00000 -0.00002 0.00005 0.00003 2.77844 D35 -0.88930 0.00000 0.00011 0.00045 0.00057 -0.88873 D36 1.24131 0.00000 0.00011 0.00040 0.00051 1.24182 D37 -2.96528 0.00000 0.00010 0.00041 0.00052 -2.96476 D38 -0.27449 0.00000 0.00004 0.00010 0.00014 -0.27434 D39 2.83304 0.00000 0.00004 0.00012 0.00016 2.83320 D40 -2.33348 0.00000 0.00005 0.00011 0.00015 -2.33332 D41 0.77405 0.00000 0.00004 0.00013 0.00017 0.77422 D42 1.79913 0.00000 0.00004 0.00009 0.00013 1.79926 D43 -1.37653 0.00000 0.00004 0.00011 0.00014 -1.37638 D44 2.87610 0.00000 0.00017 0.00054 0.00070 2.87680 D45 0.76463 0.00000 0.00016 0.00054 0.00071 0.76534 D46 -1.37793 0.00000 0.00016 0.00054 0.00070 -1.37723 D47 2.09217 0.00001 0.00003 0.00008 0.00011 2.09228 D48 -2.10454 0.00001 -0.00001 0.00009 0.00008 -2.10445 D49 -0.00890 0.00000 0.00004 0.00008 0.00011 -0.00878 D50 -0.33869 -0.00002 -0.00001 -0.00062 -0.00063 -0.33931 D51 2.81515 0.00000 -0.00007 -0.00037 -0.00044 2.81471 D52 -0.58973 0.00000 0.00004 0.00035 0.00039 -0.58934 D53 1.55978 0.00000 0.00003 0.00033 0.00036 1.56014 D54 -2.64664 0.00000 0.00004 0.00033 0.00037 -2.64627 D55 -3.10744 0.00000 -0.00005 0.00001 -0.00003 -3.10747 D56 1.11080 0.00000 -0.00003 0.00002 -0.00001 1.11079 D57 -1.00315 0.00000 -0.00004 0.00002 -0.00002 -1.00318 D58 1.07534 0.00000 -0.00005 -0.00004 -0.00009 1.07525 D59 -0.98961 0.00000 -0.00003 -0.00003 -0.00006 -0.98967 D60 -3.10356 0.00000 -0.00004 -0.00004 -0.00008 -3.10364 D61 -1.06615 0.00000 -0.00006 -0.00005 -0.00011 -1.06626 D62 -3.13109 0.00000 -0.00005 -0.00004 -0.00009 -3.13118 D63 1.03814 0.00000 -0.00006 -0.00004 -0.00010 1.03804 D64 1.05151 0.00000 0.00003 -0.00002 0.00001 1.05152 D65 -1.04187 0.00000 0.00004 -0.00003 0.00001 -1.04185 D66 -3.06789 0.00000 0.00003 -0.00005 -0.00002 -3.06791 D67 2.71043 0.00000 -0.00012 -0.00050 -0.00063 2.70980 D68 -0.49190 0.00001 -0.00016 -0.00036 -0.00052 -0.49242 D69 -1.50692 -0.00001 -0.00014 -0.00057 -0.00071 -1.50764 D70 1.57393 0.00000 -0.00018 -0.00042 -0.00060 1.57333 D71 0.55230 0.00000 -0.00013 -0.00050 -0.00063 0.55167 D72 -2.65003 0.00000 -0.00017 -0.00036 -0.00052 -2.65056 D73 2.97664 0.00000 0.00001 -0.00021 -0.00020 2.97643 D74 0.93296 0.00000 -0.00001 -0.00025 -0.00026 0.93271 D75 -1.18585 0.00000 -0.00004 -0.00029 -0.00034 -1.18618 D76 0.94746 0.00000 0.00001 -0.00012 -0.00011 0.94735 D77 -1.09621 0.00000 -0.00001 -0.00016 -0.00017 -1.09638 D78 3.06816 0.00000 -0.00004 -0.00021 -0.00025 3.06791 D79 -1.21421 -0.00001 0.00003 -0.00023 -0.00019 -1.21440 D80 3.02531 -0.00001 0.00001 -0.00026 -0.00025 3.02506 D81 0.90649 -0.00001 -0.00002 -0.00031 -0.00033 0.90617 D82 -1.02937 0.00000 -0.00001 0.00009 0.00008 -1.02929 D83 -3.11859 0.00000 -0.00002 0.00013 0.00012 -3.11848 D84 1.09129 0.00000 -0.00003 0.00020 0.00017 1.09146 D85 -2.77381 0.00001 -0.00002 0.00026 0.00024 -2.77357 D86 -0.67355 0.00001 0.00001 0.00027 0.00028 -0.67327 D87 1.34676 0.00001 0.00002 0.00018 0.00019 1.34695 D88 -0.89765 0.00000 -0.00003 0.00006 0.00003 -0.89762 D89 1.16972 0.00000 -0.00006 0.00004 -0.00002 1.16969 D90 -3.07876 0.00000 -0.00006 0.00005 -0.00002 -3.07878 D91 1.12493 0.00000 -0.00002 0.00011 0.00009 1.12502 D92 -3.09088 0.00000 -0.00005 0.00009 0.00004 -3.09085 D93 -1.05618 0.00000 -0.00006 0.00010 0.00004 -1.05614 D94 -3.05375 0.00000 -0.00001 0.00012 0.00011 -3.05364 D95 -0.98638 0.00000 -0.00004 0.00010 0.00006 -0.98632 D96 1.04832 0.00000 -0.00004 0.00010 0.00007 1.04839 D97 0.58070 0.00001 0.00040 0.00120 0.00160 0.58230 D98 2.71608 0.00000 0.00038 0.00117 0.00155 2.71763 D99 -1.49146 0.00000 0.00038 0.00116 0.00154 -1.48992 D100 -1.15082 0.00000 0.00005 -0.00001 0.00004 -1.15079 D101 0.92470 0.00000 0.00002 0.00000 0.00002 0.92471 D102 3.03610 0.00000 0.00001 0.00000 0.00001 3.03612 D103 3.07627 0.00000 0.00008 0.00003 0.00011 3.07638 D104 -1.13140 0.00000 0.00005 0.00004 0.00009 -1.13130 D105 0.98001 0.00000 0.00004 0.00005 0.00009 0.98010 D106 1.04264 0.00000 0.00006 0.00000 0.00006 1.04271 D107 3.11816 0.00000 0.00004 0.00001 0.00004 3.11821 D108 -1.05362 0.00000 0.00003 0.00001 0.00004 -1.05358 D109 1.36315 0.00000 0.00016 0.00035 0.00052 1.36367 D110 -0.80164 0.00000 0.00015 0.00033 0.00048 -0.80116 D111 -2.86600 0.00000 0.00015 0.00032 0.00047 -2.86554 D112 2.31264 0.00000 0.00001 -0.00016 -0.00016 2.31249 D113 -1.87559 0.00000 0.00002 -0.00018 -0.00016 -1.87575 D114 0.24046 0.00000 0.00002 -0.00018 -0.00016 0.24030 D115 3.10154 0.00000 -0.00001 0.00009 0.00008 3.10162 D116 0.02174 0.00000 0.00002 -0.00005 -0.00003 0.02171 D117 -1.06989 0.00000 -0.00003 -0.00009 -0.00012 -1.07001 D118 1.03742 0.00000 -0.00003 -0.00009 -0.00012 1.03730 D119 3.12473 0.00000 -0.00003 -0.00009 -0.00012 3.12462 D120 -2.61181 0.00001 0.00003 -0.00027 -0.00024 -2.61205 D121 1.56973 0.00001 0.00003 -0.00023 -0.00020 1.56953 D122 -0.52164 0.00000 0.00002 -0.00023 -0.00021 -0.52185 D123 1.58172 0.00000 0.00001 -0.00038 -0.00037 1.58135 D124 -0.51993 0.00000 0.00001 -0.00034 -0.00033 -0.52026 D125 -2.61130 0.00000 0.00000 -0.00034 -0.00034 -2.61164 D126 -0.55348 0.00000 -0.00003 -0.00028 -0.00031 -0.55379 D127 -2.65513 0.00000 -0.00003 -0.00025 -0.00027 -2.65540 D128 1.53669 0.00000 -0.00003 -0.00025 -0.00028 1.53641 D129 1.25239 0.00000 -0.00011 0.00004 -0.00007 1.25232 D130 -0.83139 0.00000 -0.00011 -0.00005 -0.00016 -0.83155 D131 -2.91352 0.00000 -0.00005 0.00000 -0.00005 -2.91357 D132 2.11422 0.00000 0.00008 0.00033 0.00041 2.11463 D133 -1.02070 0.00000 0.00006 0.00021 0.00026 -1.02044 D134 -2.10119 0.00000 0.00005 0.00035 0.00040 -2.10079 D135 1.04707 0.00000 0.00002 0.00023 0.00025 1.04732 D136 -0.00435 0.00000 0.00003 0.00036 0.00039 -0.00396 D137 -3.13927 0.00000 0.00000 0.00024 0.00024 -3.13903 D138 1.59764 0.00000 -0.00014 -0.00024 -0.00038 1.59726 D139 -0.45686 0.00000 -0.00016 -0.00031 -0.00048 -0.45734 D140 -2.59861 0.00000 -0.00014 -0.00025 -0.00040 -2.59900 D141 -0.42952 0.00000 -0.00014 -0.00025 -0.00039 -0.42991 D142 -2.48402 -0.00001 -0.00016 -0.00032 -0.00049 -2.48450 D143 1.65742 0.00000 -0.00014 -0.00026 -0.00041 1.65701 D144 -2.55889 0.00001 -0.00018 -0.00016 -0.00034 -2.55922 D145 1.66980 0.00000 -0.00020 -0.00023 -0.00043 1.66937 D146 -0.47195 0.00001 -0.00018 -0.00017 -0.00035 -0.47230 D147 -0.71928 0.00000 0.00017 0.00029 0.00045 -0.71883 D148 -2.81585 0.00000 0.00019 0.00026 0.00045 -2.81540 D149 1.39211 0.00000 0.00019 0.00020 0.00039 1.39250 D150 -2.43861 0.00000 -0.00003 -0.00036 -0.00039 -2.43900 D151 -0.30997 0.00001 -0.00007 -0.00030 -0.00037 -0.31034 D152 1.69446 0.00000 -0.00006 -0.00029 -0.00036 1.69411 D153 1.08158 0.00000 0.00004 -0.00009 -0.00004 1.08154 D154 -3.10760 0.00000 0.00006 -0.00013 -0.00007 -3.10767 D155 -1.07909 0.00000 0.00006 -0.00012 -0.00005 -1.07914 D156 3.12325 0.00000 0.00005 -0.00003 0.00002 3.12327 D157 -1.06592 0.00000 0.00006 -0.00008 -0.00001 -1.06594 D158 0.96259 0.00000 0.00007 -0.00006 0.00001 0.96260 D159 -1.05282 0.00000 0.00004 -0.00007 -0.00002 -1.05284 D160 1.04119 0.00000 0.00006 -0.00011 -0.00005 1.04114 D161 3.06970 0.00000 0.00006 -0.00010 -0.00003 3.06967 D162 1.09650 0.00001 0.00009 0.00017 0.00026 1.09676 D163 -3.09029 0.00001 0.00009 0.00021 0.00031 -3.08999 D164 -1.00972 0.00001 0.00011 0.00021 0.00032 -1.00940 D165 -2.65975 0.00001 0.00001 0.00041 0.00041 -2.65933 D166 -0.58437 0.00000 0.00002 0.00039 0.00041 -0.58396 D167 1.49867 0.00000 0.00001 0.00039 0.00040 1.49907 D168 1.52474 0.00001 0.00000 0.00046 0.00046 1.52520 D169 -2.68307 0.00000 0.00001 0.00045 0.00046 -2.68261 D170 -0.60003 0.00000 0.00000 0.00045 0.00045 -0.59958 D171 -0.52745 0.00001 -0.00002 0.00045 0.00043 -0.52702 D172 1.54793 0.00000 -0.00001 0.00043 0.00043 1.54836 D173 -2.65221 0.00000 -0.00001 0.00043 0.00042 -2.65180 D174 1.50761 0.00000 0.00020 0.00034 0.00054 1.50815 D175 -0.62925 0.00000 0.00023 0.00030 0.00053 -0.62871 D176 -2.71087 0.00000 0.00021 0.00031 0.00052 -2.71035 D177 2.72771 0.00000 -0.00007 -0.00007 -0.00014 2.72757 D178 -1.47141 0.00000 -0.00009 -0.00012 -0.00020 -1.47162 D179 0.64865 0.00000 -0.00008 -0.00006 -0.00014 0.64851 D180 -3.02819 0.00000 -0.00011 0.00004 -0.00007 -3.02825 D181 0.10642 0.00001 -0.00008 0.00017 0.00009 0.10651 D182 -0.97670 0.00000 -0.00022 -0.00002 -0.00024 -0.97695 D183 1.13879 0.00000 -0.00020 0.00000 -0.00020 1.13859 D184 -3.06613 0.00000 -0.00020 -0.00002 -0.00022 -3.06635 D185 -2.57415 0.00000 -0.00001 0.00001 0.00001 -2.57415 D186 1.59095 0.00000 0.00000 0.00005 0.00005 1.59100 D187 -0.49808 0.00000 -0.00001 0.00002 0.00002 -0.49807 D188 1.68792 0.00000 0.00003 -0.00001 0.00002 1.68794 D189 -0.43016 0.00000 0.00004 0.00002 0.00006 -0.43009 D190 -2.51919 0.00000 0.00003 0.00000 0.00003 -2.51916 D191 -0.51669 0.00000 0.00000 0.00002 0.00003 -0.51666 D192 -2.63477 0.00000 0.00001 0.00006 0.00007 -2.63470 D193 1.55938 0.00000 0.00000 0.00003 0.00004 1.55942 D194 -0.68280 0.00000 -0.00008 -0.00002 -0.00010 -0.68290 D195 -2.73505 0.00000 -0.00005 -0.00002 -0.00007 -2.73512 D196 1.54869 -0.00001 -0.00005 -0.00010 -0.00014 1.54854 D197 2.46474 0.00000 0.00000 0.00005 0.00005 2.46479 D198 -0.70588 0.00000 -0.00001 0.00002 0.00001 -0.70587 D199 -1.74833 0.00000 0.00000 0.00002 0.00002 -1.74831 D200 1.36424 0.00000 -0.00001 -0.00001 -0.00002 1.36422 D201 0.23121 0.00000 -0.00002 0.00008 0.00006 0.23127 D202 -2.93941 0.00000 -0.00003 0.00005 0.00002 -2.93939 D203 1.59662 0.00000 0.00019 0.00010 0.00028 1.59690 D204 -0.49925 0.00000 0.00016 0.00011 0.00028 -0.49897 D205 -2.57162 0.00000 0.00016 0.00015 0.00031 -2.57131 D206 -0.46606 0.00000 0.00015 0.00012 0.00027 -0.46579 D207 -2.56193 0.00000 0.00013 0.00013 0.00027 -2.56166 D208 1.64889 0.00000 0.00013 0.00017 0.00030 1.64919 D209 -2.57116 0.00001 0.00016 0.00013 0.00029 -2.57087 D210 1.61616 0.00000 0.00014 0.00015 0.00029 1.61645 D211 -0.45621 0.00001 0.00013 0.00019 0.00032 -0.45589 D212 1.17631 0.00000 -0.00002 -0.00008 -0.00010 1.17621 D213 -0.91157 0.00000 -0.00004 -0.00007 -0.00011 -0.91169 D214 -2.95008 -0.00001 -0.00004 -0.00007 -0.00012 -2.95020 D215 0.56730 0.00000 0.00022 0.00018 0.00041 0.56770 D216 2.70195 0.00000 0.00020 0.00022 0.00042 2.70237 D217 -1.54671 0.00000 0.00023 0.00019 0.00043 -1.54628 D218 -0.59993 0.00000 -0.00020 -0.00009 -0.00029 -0.60022 D219 1.43257 0.00001 -0.00020 -0.00012 -0.00033 1.43224 D220 -2.84165 0.00001 -0.00023 -0.00013 -0.00036 -2.84201 D221 1.48675 0.00000 -0.00020 -0.00013 -0.00033 1.48641 D222 -2.76394 0.00000 -0.00021 -0.00016 -0.00037 -2.76431 D223 -0.75497 0.00000 -0.00023 -0.00017 -0.00041 -0.75538 D224 -2.68088 -0.00001 -0.00018 -0.00020 -0.00039 -2.68126 D225 -0.64838 0.00000 -0.00019 -0.00023 -0.00042 -0.64880 D226 1.36059 0.00000 -0.00021 -0.00025 -0.00046 1.36013 D227 -3.00418 0.00000 0.00034 0.00004 0.00038 -3.00379 D228 -0.87875 0.00000 0.00032 0.00010 0.00042 -0.87833 D229 1.22722 0.00000 0.00035 0.00007 0.00042 1.22764 D230 -1.01572 0.00000 0.00009 0.00010 0.00020 -1.01552 D231 1.07090 0.00000 0.00010 0.00002 0.00013 1.07103 D232 -3.12832 0.00000 0.00010 0.00004 0.00014 -3.12817 D233 -3.04410 0.00000 0.00012 0.00012 0.00024 -3.04386 D234 -0.95747 0.00000 0.00013 0.00004 0.00017 -0.95730 D235 1.12649 0.00000 0.00013 0.00006 0.00019 1.12668 D236 1.19785 0.00001 0.00010 0.00016 0.00026 1.19811 D237 -2.99871 0.00001 0.00011 0.00008 0.00019 -2.99852 D238 -0.91475 0.00001 0.00011 0.00010 0.00021 -0.91454 D239 1.09987 0.00001 0.00009 0.00033 0.00041 1.10029 D240 -1.10877 0.00001 0.00010 0.00028 0.00038 -1.10839 D241 3.11947 0.00001 0.00007 0.00032 0.00039 3.11986 D242 -0.01645 0.00000 -0.00005 -0.00011 -0.00016 -0.01661 D243 -3.12929 -0.00001 -0.00004 -0.00008 -0.00013 -3.12941 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003684 0.001800 NO RMS Displacement 0.000835 0.001200 YES Predicted change in Energy=-8.223630D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 16:36:38 2014, MaxMem= 1048576000 cpu: 2.5 (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 -7.385950 0.827652 0.726220 2 6 0 -5.545187 -0.110783 -0.494266 3 6 0 -6.419897 -0.038259 -1.746208 4 6 0 -7.850230 -0.456278 -1.361607 5 6 0 -8.270993 0.232986 -0.091150 6 1 0 -6.031803 -0.746351 -2.482226 7 1 0 -8.514144 -0.150466 -2.183336 8 1 0 -9.321019 0.289543 0.176305 9 1 0 -5.616671 -1.103021 -0.035741 10 8 0 -6.036969 0.865458 0.483625 11 8 0 -4.244990 0.241490 -0.796134 12 8 0 -6.390304 1.239278 -2.350320 13 1 0 -6.577015 1.899243 -1.662769 14 8 0 -7.837403 -1.884246 -1.235650 15 1 0 -8.642970 -2.153218 -0.766784 16 6 0 -7.855456 1.576018 1.950606 17 8 0 -7.062089 1.659156 3.033644 18 8 0 -8.940260 2.114165 1.957870 19 6 0 -5.960273 0.765043 3.286694 20 1 0 -6.172857 -0.242707 2.917134 21 1 0 -5.041099 1.146493 2.839409 22 1 0 -5.868697 0.735495 4.374334 23 6 0 -2.207613 -1.055052 -0.613825 24 6 0 -0.866069 0.778903 -1.277937 25 6 0 -1.764205 1.797742 -0.546288 26 6 0 -2.499430 1.118651 0.620665 27 6 0 -3.206258 -0.155013 0.121174 28 1 0 -1.436691 -1.382617 0.101137 29 1 0 -2.514667 2.129984 -1.279263 30 1 0 -1.751481 0.837719 1.369714 31 1 0 -3.639982 -0.697826 0.966632 32 1 0 -0.472413 1.212517 -2.205767 33 8 0 -1.585105 -0.360389 -1.694229 34 8 0 0.202719 0.445846 -0.417253 35 8 0 -1.027937 2.897750 -0.043440 36 1 0 -0.288536 3.089711 -0.646671 37 8 0 -3.400263 1.987127 1.278146 38 1 0 -4.199979 2.048897 0.726106 39 6 0 -2.870566 -2.323007 -1.138582 40 8 0 -2.222165 -2.846557 -2.184375 41 8 0 -3.841950 -2.826782 -0.611073 42 6 0 -2.769923 -4.077029 -2.695814 43 1 0 -2.741189 -4.854722 -1.928428 44 1 0 -3.803700 -3.928344 -3.016840 45 1 0 -2.137329 -4.344521 -3.541872 46 6 0 2.600318 0.652489 -0.458031 47 6 0 3.729575 -1.271407 0.357469 48 6 0 2.961815 -2.042396 -0.752406 49 6 0 1.487018 -1.615107 -0.725553 50 6 0 1.369167 -0.095032 -1.030700 51 1 0 3.384577 0.681577 -1.221996 52 1 0 3.023619 -3.113217 -0.516273 53 1 0 0.929262 -2.176239 -1.479198 54 1 0 1.336468 0.059129 -2.112958 55 1 0 3.740471 -1.839160 1.291499 56 8 0 3.088383 -0.038564 0.702116 57 8 0 5.036296 -1.029597 -0.092863 58 8 0 3.469524 -1.774536 -2.043365 59 1 0 4.389932 -2.094788 -2.056899 60 8 0 0.915060 -1.958935 0.533242 61 1 0 1.095003 -1.225039 1.143571 62 6 0 2.214902 2.086409 -0.124086 63 8 0 2.399982 2.404410 1.154941 64 8 0 1.775640 2.835162 -0.977223 65 6 0 1.913466 3.707814 1.557346 66 1 0 2.357040 4.487509 0.934587 67 1 0 0.825160 3.725608 1.466758 68 1 0 2.220411 3.817438 2.596935 69 6 0 7.408455 -1.464828 0.089489 70 6 0 7.423288 0.889566 -0.453428 71 6 0 6.590313 1.303436 0.779071 72 6 0 6.289233 0.097754 1.687818 73 6 0 6.095438 -1.177776 0.855566 74 1 0 8.028372 -2.118834 0.713675 75 1 0 5.642497 1.734016 0.425329 76 1 0 7.174956 -0.055778 2.314817 77 1 0 5.868764 -2.021956 1.516755 78 1 0 6.760475 0.634356 -1.288410 79 8 0 8.205264 -0.296733 -0.125909 80 8 0 8.285663 1.869578 -0.875855 81 1 0 8.568279 2.357086 -0.079160 82 8 0 7.339453 2.285537 1.484125 83 1 0 6.879909 2.455331 2.322243 84 8 0 5.228033 0.377646 2.580788 85 1 0 4.419169 0.541224 2.053894 86 6 0 7.180995 -2.209293 -1.247033 87 8 0 7.982044 -1.786178 -2.232377 88 8 0 6.382636 -3.107923 -1.388552 89 1 0 8.534567 -1.064043 -1.857510 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1303378 0.0232159 0.0211807 Leave Link 202 at Sat Mar 29 16:36:38 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 7770.1493557240 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 Sat Mar 29 16:36:38 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= 1.00D-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= 704 704 704 704 704 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 16:36:40 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 Sat Mar 29 16:36:41 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= 0.000075 -0.000069 0.000139 Rot= 1.000000 0.000013 0.000001 -0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 16:36:42 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= 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= -2856.97510321878 DIIS: error= 2.22D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97510321878 IErMin= 1 ErrMin= 2.22D-05 ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-06 BMatP= 1.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.386 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=1.67D-04 OVMax= 2.11D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.78D-06 CP: 1.00D+00 E= -2856.97510656083 Delta-E= -0.000003342057 Rises=F Damp=F DIIS: error= 3.38D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97510656083 IErMin= 2 ErrMin= 3.38D-06 ErrMax= 3.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-08 BMatP= 1.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-01 0.106D+01 Coeff: -0.588D-01 0.106D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.28D-07 MaxDP=3.42D-05 DE=-3.34D-06 OVMax= 3.83D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.77D-07 CP: 1.00D+00 1.08D+00 E= -2856.97510657233 Delta-E= -0.000000011496 Rises=F Damp=F DIIS: error= 3.25D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97510657233 IErMin= 3 ErrMin= 3.25D-06 ErrMax= 3.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-08 BMatP= 3.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-01 0.621D+00 0.426D+00 Coeff: -0.470D-01 0.621D+00 0.426D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.75D-07 MaxDP=2.14D-05 DE=-1.15D-08 OVMax= 3.05D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 1.10D+00 5.14D-01 E= -2856.97510660791 Delta-E= -0.000000035585 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97510660791 IErMin= 4 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 3.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-01 0.206D+00 0.216D+00 0.596D+00 Coeff: -0.173D-01 0.206D+00 0.216D+00 0.596D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.00D-08 MaxDP=1.04D-05 DE=-3.56D-08 OVMax= 1.05D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.75D-08 CP: 1.00D+00 1.10D+00 5.59D-01 7.70D-01 E= -2856.97510660947 Delta-E= -0.000000001552 Rises=F Damp=F DIIS: error= 6.75D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97510660947 IErMin= 5 ErrMin= 6.75D-07 ErrMax= 6.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-10 BMatP= 2.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-02 0.535D-01 0.883D-01 0.408D+00 0.455D+00 Coeff: -0.515D-02 0.535D-01 0.883D-01 0.408D+00 0.455D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.25D-08 MaxDP=4.35D-06 DE=-1.55D-09 OVMax= 4.82D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 1.00D+00 1.10D+00 5.65D-01 8.48D-01 5.78D-01 E= -2856.97510661001 Delta-E= -0.000000000546 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97510661001 IErMin= 6 ErrMin= 1.24D-07 ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-11 BMatP= 8.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.868D-04-0.324D-02 0.123D-01 0.111D+00 0.217D+00 0.663D+00 Coeff: -0.868D-04-0.324D-02 0.123D-01 0.111D+00 0.217D+00 0.663D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=9.13D-09 MaxDP=7.77D-07 DE=-5.46D-10 OVMax= 1.21D-06 SCF Done: E(RB3LYP) = -2856.97510661 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0086 KE= 2.832507884463D+03 PE=-2.223246103127D+04 EE= 8.772828684477D+03 Leave Link 502 at Sat Mar 29 16:38:38 2014, MaxMem= 1048576000 cpu: 920.4 (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 Sat Mar 29 16:38:39 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 Sat Mar 29 16:38:39 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 Sat Mar 29 16:39:33 2014, MaxMem= 1048576000 cpu: 435.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.85784171D+00-1.08409574D+00 9.56533746D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002700 0.000005028 -0.000003157 2 6 0.000005324 -0.000002418 0.000001331 3 6 0.000000472 -0.000000509 -0.000000829 4 6 0.000002147 -0.000005023 -0.000004887 5 6 -0.000000469 0.000000407 -0.000001957 6 1 0.000002996 -0.000002404 -0.000000198 7 1 -0.000001869 -0.000001106 0.000000447 8 1 0.000000307 0.000000985 0.000001121 9 1 -0.000000895 -0.000002827 -0.000000452 10 8 0.000008158 0.000003720 -0.000001611 11 8 -0.000008791 -0.000004041 -0.000003973 12 8 -0.000007003 -0.000001604 -0.000002682 13 1 0.000006402 -0.000000784 0.000000736 14 8 0.000001346 0.000003688 0.000003049 15 1 0.000000157 -0.000000721 -0.000001934 16 6 -0.000015767 -0.000025530 0.000006283 17 8 0.000019668 0.000020738 -0.000005683 18 8 0.000000777 0.000004567 -0.000001901 19 6 -0.000015286 -0.000005696 -0.000001091 20 1 0.000002291 0.000001272 -0.000000450 21 1 0.000001899 0.000005228 -0.000001367 22 1 -0.000000099 -0.000000973 0.000001721 23 6 -0.000005352 0.000004404 -0.000005335 24 6 0.000023579 -0.000015680 0.000023194 25 6 -0.000004701 0.000014484 -0.000005791 26 6 -0.000007974 -0.000014450 0.000005345 27 6 0.000011710 0.000007987 0.000000402 28 1 0.000001670 -0.000003743 0.000000245 29 1 0.000001313 0.000002715 0.000002161 30 1 0.000001057 -0.000000008 0.000000753 31 1 -0.000001906 0.000000618 -0.000000173 32 1 -0.000000512 -0.000003077 -0.000004969 33 8 0.000002748 -0.000002657 -0.000000914 34 8 -0.000010053 0.000008392 -0.000023286 35 8 0.000003861 0.000002386 0.000000855 36 1 -0.000001451 0.000000232 -0.000000951 37 8 -0.000004309 0.000003396 -0.000003361 38 1 -0.000002604 0.000000025 0.000000543 39 6 0.000005475 -0.000003538 0.000017707 40 8 0.000002354 -0.000002890 -0.000005369 41 8 -0.000004365 0.000002203 -0.000006176 42 6 -0.000000995 -0.000000065 0.000002056 43 1 0.000001172 -0.000001920 0.000002559 44 1 -0.000000539 -0.000001289 0.000001092 45 1 0.000001114 -0.000001514 0.000000390 46 6 0.000005729 0.000000812 0.000017280 47 6 -0.000018541 0.000012030 0.000002554 48 6 -0.000007228 -0.000008483 0.000022089 49 6 0.000005796 0.000000583 -0.000010498 50 6 -0.000004452 0.000003619 0.000003158 51 1 0.000000147 -0.000001948 -0.000002131 52 1 0.000003611 0.000001412 -0.000001556 53 1 -0.000000144 -0.000001802 0.000001874 54 1 -0.000001456 0.000002534 0.000000645 55 1 0.000001255 -0.000000177 0.000000669 56 8 0.000001713 -0.000007940 -0.000017303 57 8 0.000004255 0.000009816 0.000007670 58 8 0.000002384 0.000006135 -0.000011711 59 1 -0.000002064 -0.000009869 0.000002135 60 8 -0.000005611 -0.000007902 0.000006945 61 1 0.000002033 0.000004612 -0.000001717 62 6 -0.000021402 -0.000000928 -0.000048988 63 8 0.000005683 0.000013644 0.000035919 64 8 0.000006067 -0.000006293 0.000010648 65 6 0.000008116 -0.000013849 -0.000004473 66 1 -0.000004083 0.000003692 -0.000003029 67 1 -0.000003647 0.000002779 -0.000004140 68 1 -0.000000936 0.000002563 0.000000572 69 6 0.000001063 0.000001509 0.000002877 70 6 -0.000002347 0.000014279 -0.000000606 71 6 -0.000004384 -0.000024887 -0.000015233 72 6 0.000003517 0.000003936 -0.000014048 73 6 0.000002604 0.000002330 -0.000001015 74 1 0.000004762 0.000000438 -0.000002847 75 1 0.000002106 0.000002173 0.000001074 76 1 -0.000001683 -0.000000228 0.000004874 77 1 0.000000379 0.000002553 0.000005071 78 1 -0.000005238 0.000001320 -0.000000183 79 8 0.000001938 0.000001977 0.000000177 80 8 0.000002407 -0.000010251 0.000018153 81 1 -0.000007578 -0.000002658 -0.000006118 82 8 0.000010684 0.000019400 0.000004320 83 1 -0.000001142 0.000004927 0.000006355 84 8 0.000000936 0.000006720 0.000003998 85 1 -0.000003100 -0.000004572 0.000000167 86 6 0.000012853 -0.000009213 0.000011223 87 8 -0.000004722 -0.000001463 -0.000004660 88 8 -0.000002092 0.000000185 -0.000007917 89 1 0.000001462 -0.000001524 0.000004234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048988 RMS 0.000007964 Leave Link 716 at Sat Mar 29 16:39:33 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 0.000032278 RMS 0.000004352 Search for a local minimum. Step number 38 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .43525D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -9.90D-08 DEPred=-8.22D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 5.20D-03 DXMaxT set to 6.87D-01 ITU= 0 0 0 1 1 1 0 1 1 0 1 1 1 -1 -1 1 1 1 1 1 ITU= 1 0 0 0 0 -1 1 0 -1 0 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00106 0.00153 0.00327 0.00417 0.00475 Eigenvalues --- 0.00559 0.00584 0.00594 0.00695 0.00725 Eigenvalues --- 0.00745 0.00846 0.00931 0.01020 0.01035 Eigenvalues --- 0.01206 0.01279 0.01321 0.01369 0.01381 Eigenvalues --- 0.01415 0.01444 0.01470 0.01518 0.01558 Eigenvalues --- 0.01582 0.01599 0.01747 0.01804 0.01905 Eigenvalues --- 0.02027 0.02135 0.02210 0.02280 0.02321 Eigenvalues --- 0.02538 0.02931 0.03025 0.03089 0.03175 Eigenvalues --- 0.03314 0.03494 0.03752 0.03914 0.04075 Eigenvalues --- 0.04142 0.04323 0.04422 0.04432 0.04463 Eigenvalues --- 0.04612 0.04695 0.04762 0.04846 0.04856 Eigenvalues --- 0.04880 0.04941 0.04961 0.05031 0.05106 Eigenvalues --- 0.05209 0.05309 0.05370 0.05428 0.05550 Eigenvalues --- 0.05629 0.05712 0.05760 0.05797 0.05909 Eigenvalues --- 0.05987 0.06152 0.06251 0.06394 0.06503 Eigenvalues --- 0.06632 0.06712 0.06771 0.06787 0.06882 Eigenvalues --- 0.06992 0.07004 0.07157 0.07266 0.07349 Eigenvalues --- 0.07388 0.07503 0.07539 0.07724 0.08048 Eigenvalues --- 0.08261 0.08714 0.08855 0.08947 0.09491 Eigenvalues --- 0.09632 0.09748 0.09873 0.10165 0.10235 Eigenvalues --- 0.10366 0.10639 0.10690 0.10819 0.10857 Eigenvalues --- 0.11643 0.11792 0.12147 0.12201 0.12885 Eigenvalues --- 0.13254 0.14744 0.15307 0.15678 0.15815 Eigenvalues --- 0.15839 0.15928 0.15946 0.15991 0.16000 Eigenvalues --- 0.16002 0.16003 0.16013 0.16021 0.16034 Eigenvalues --- 0.16041 0.16083 0.16123 0.16161 0.16402 Eigenvalues --- 0.16502 0.16636 0.16741 0.16847 0.17199 Eigenvalues --- 0.17398 0.17807 0.18202 0.18753 0.18878 Eigenvalues --- 0.19350 0.19524 0.19675 0.19939 0.19995 Eigenvalues --- 0.20397 0.21034 0.21347 0.21467 0.22110 Eigenvalues --- 0.22874 0.23352 0.23707 0.23973 0.24454 Eigenvalues --- 0.24645 0.24875 0.24997 0.25058 0.25125 Eigenvalues --- 0.25294 0.25503 0.25622 0.25950 0.26552 Eigenvalues --- 0.26789 0.26962 0.27083 0.27530 0.27610 Eigenvalues --- 0.27660 0.27741 0.27964 0.28184 0.28846 Eigenvalues --- 0.29263 0.29615 0.30254 0.30432 0.30505 Eigenvalues --- 0.30529 0.30636 0.30712 0.30727 0.30766 Eigenvalues --- 0.30805 0.30930 0.30974 0.30981 0.31033 Eigenvalues --- 0.31125 0.31146 0.31167 0.31173 0.31256 Eigenvalues --- 0.31471 0.31528 0.31556 0.31714 0.31778 Eigenvalues --- 0.31835 0.31871 0.31909 0.31937 0.31942 Eigenvalues --- 0.31987 0.32382 0.32947 0.33099 0.33510 Eigenvalues --- 0.34265 0.34812 0.35451 0.36596 0.37224 Eigenvalues --- 0.38097 0.39037 0.39720 0.40556 0.40790 Eigenvalues --- 0.40866 0.41122 0.41174 0.41285 0.41858 Eigenvalues --- 0.42164 0.42335 0.42638 0.42764 0.43115 Eigenvalues --- 0.43498 0.43845 0.43967 0.44222 0.44577 Eigenvalues --- 0.44841 0.45546 0.46818 0.47106 0.49649 Eigenvalues --- 0.52364 0.52521 0.52835 0.53032 0.53187 Eigenvalues --- 0.53396 0.53635 0.53672 0.53710 0.53778 Eigenvalues --- 0.53963 0.54038 0.54350 0.54394 0.54977 Eigenvalues --- 0.60106 0.77273 0.89332 0.89603 0.89803 Eigenvalues --- 0.90460 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.89263646D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.38D-07 SmlDif= 1.00D-05 RMS Error= 0.1266053425D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.32313 -0.19987 -0.25177 0.07575 0.05276 Iteration 1 RMS(Cart)= 0.00044531 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.18D-03 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53887 0.00000 0.00000 0.00000 0.00000 2.53886 R2 2.59108 0.00001 0.00001 0.00002 0.00003 2.59111 R3 2.85318 0.00000 0.00001 0.00000 0.00000 2.85318 R4 2.88933 0.00000 -0.00001 0.00000 0.00000 2.88932 R5 2.07000 0.00000 0.00000 0.00000 0.00000 2.07000 R6 2.77163 0.00000 0.00002 0.00003 0.00005 2.77168 R7 2.60873 -0.00001 -0.00002 -0.00001 -0.00003 2.60871 R8 2.90828 0.00000 0.00000 0.00001 0.00000 2.90829 R9 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R10 2.67109 0.00000 0.00001 -0.00001 0.00000 2.67110 R11 2.84477 0.00000 0.00000 0.00000 0.00001 2.84477 R12 2.07830 0.00000 0.00000 0.00000 0.00000 2.07831 R13 2.70905 0.00000 -0.00001 -0.00001 -0.00002 2.70904 R14 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R15 2.72385 0.00000 0.00000 0.00001 0.00001 2.72386 R16 1.83522 0.00000 0.00000 0.00000 0.00000 1.83522 R17 1.83325 0.00000 0.00000 0.00000 0.00000 1.83325 R18 2.54188 0.00000 0.00001 0.00000 0.00001 2.54189 R19 2.28841 0.00000 0.00000 0.00000 0.00000 2.28841 R20 2.72374 0.00000 -0.00002 -0.00001 -0.00002 2.72372 R21 2.06778 0.00000 0.00000 0.00000 0.00000 2.06778 R22 2.06184 0.00000 0.00000 0.00000 0.00001 2.06184 R23 2.06337 0.00000 0.00000 0.00001 0.00001 2.06338 R24 2.89541 0.00000 0.00001 0.00000 0.00001 2.89541 R25 2.08109 0.00000 0.00000 0.00001 0.00001 2.08111 R26 2.69731 0.00000 -0.00002 -0.00002 -0.00004 2.69728 R27 2.87995 0.00000 0.00000 0.00000 0.00000 2.87995 R28 2.91532 0.00001 0.00002 0.00003 0.00005 2.91537 R29 2.07341 0.00000 0.00000 0.00001 0.00001 2.07342 R30 2.66465 0.00000 0.00003 0.00002 0.00005 2.66469 R31 2.66847 -0.00003 -0.00003 -0.00008 -0.00011 2.66836 R32 2.90520 0.00001 0.00002 0.00002 0.00004 2.90524 R33 2.07941 0.00000 0.00000 0.00000 -0.00001 2.07941 R34 2.67579 0.00000 0.00000 0.00000 -0.00001 2.67578 R35 2.91000 -0.00001 -0.00001 -0.00002 -0.00003 2.90998 R36 2.06960 0.00000 0.00000 0.00001 0.00001 2.06960 R37 2.67116 0.00001 -0.00001 0.00001 -0.00001 2.67116 R38 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R39 2.69209 -0.00001 0.00000 -0.00003 -0.00002 2.69207 R40 1.83940 0.00000 0.00000 0.00000 -0.00001 1.83940 R41 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R42 2.52702 0.00001 0.00000 0.00000 0.00000 2.52702 R43 2.29556 0.00000 0.00000 0.00000 0.00000 2.29557 R44 2.72256 0.00000 0.00000 0.00000 0.00000 2.72257 R45 2.06535 0.00000 0.00000 0.00000 0.00000 2.06536 R46 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R47 2.05932 0.00000 0.00000 0.00000 0.00000 2.05932 R48 2.92906 -0.00001 0.00000 -0.00002 -0.00001 2.92904 R49 2.06970 0.00000 0.00000 0.00001 0.00001 2.06971 R50 2.71339 -0.00001 -0.00005 -0.00002 -0.00006 2.71333 R51 2.87598 0.00000 0.00002 0.00001 0.00003 2.87601 R52 2.93711 0.00001 -0.00003 0.00001 -0.00002 2.93709 R53 2.06567 0.00000 0.00000 0.00001 0.00000 2.06567 R54 2.70555 -0.00001 -0.00002 -0.00001 -0.00003 2.70552 R55 2.65154 0.00002 0.00002 0.00002 0.00003 2.65158 R56 2.90202 0.00000 0.00001 -0.00001 0.00000 2.90203 R57 2.07546 0.00000 -0.00001 -0.00001 -0.00001 2.07545 R58 2.66986 0.00001 0.00003 0.00002 0.00006 2.66992 R59 2.93828 0.00001 0.00001 0.00001 0.00002 2.93830 R60 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R61 2.69239 0.00001 0.00001 0.00000 0.00001 2.69240 R62 2.06674 0.00000 0.00000 0.00000 0.00000 2.06674 R63 2.70122 0.00001 0.00002 0.00002 0.00003 2.70126 R64 1.84178 0.00000 -0.00001 0.00000 0.00000 1.84177 R65 1.83555 0.00000 0.00000 0.00001 0.00000 1.83555 R66 2.51503 0.00003 0.00001 0.00005 0.00006 2.51509 R67 2.30006 -0.00001 -0.00001 -0.00001 -0.00002 2.30003 R68 2.73684 -0.00001 0.00000 -0.00002 -0.00002 2.73682 R69 2.06362 0.00000 0.00000 0.00000 0.00000 2.06363 R70 2.06399 0.00000 0.00000 0.00000 0.00000 2.06399 R71 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R72 2.92345 0.00001 -0.00001 0.00004 0.00003 2.92348 R73 2.07150 0.00000 0.00000 0.00000 0.00000 2.07150 R74 2.70287 0.00000 0.00002 0.00000 0.00001 2.70288 R75 2.92282 0.00001 -0.00001 0.00001 0.00000 2.92282 R76 2.91789 -0.00001 0.00002 -0.00003 -0.00001 2.91789 R77 2.07151 0.00000 0.00000 0.00000 0.00001 2.07152 R78 2.75541 0.00000 0.00000 0.00001 0.00001 2.75542 R79 2.59283 -0.00002 -0.00002 -0.00002 -0.00003 2.59279 R80 2.90928 0.00000 -0.00002 -0.00001 -0.00003 2.90925 R81 2.07774 0.00000 0.00000 0.00000 0.00000 2.07774 R82 2.68769 0.00003 0.00004 0.00002 0.00006 2.68775 R83 2.90132 0.00000 0.00000 -0.00001 -0.00001 2.90131 R84 2.07113 0.00000 0.00000 0.00001 0.00000 2.07114 R85 2.67373 0.00000 0.00001 -0.00001 0.00000 2.67373 R86 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 R87 1.84406 -0.00001 0.00000 -0.00001 -0.00001 1.84405 R88 1.83455 0.00001 0.00003 0.00000 0.00003 1.83457 R89 1.85023 0.00000 0.00000 0.00000 0.00001 1.85024 R90 2.52942 0.00000 0.00002 -0.00001 0.00001 2.52943 R91 2.28723 0.00000 -0.00001 0.00001 0.00000 2.28723 R92 1.85856 0.00000 0.00000 0.00000 0.00000 1.85856 A1 2.15636 0.00000 -0.00001 -0.00001 -0.00002 2.15634 A2 2.10354 0.00000 0.00000 0.00000 -0.00001 2.10354 A3 2.02167 0.00000 0.00001 0.00002 0.00002 2.02169 A4 1.92664 0.00000 0.00001 0.00000 0.00001 1.92665 A5 1.89921 0.00000 -0.00002 -0.00002 -0.00004 1.89917 A6 1.92588 0.00000 0.00000 0.00000 0.00000 1.92587 A7 1.87754 0.00000 0.00000 0.00000 0.00000 1.87754 A8 1.96508 0.00000 0.00001 0.00001 0.00003 1.96511 A9 1.86685 -0.00001 0.00000 0.00001 0.00000 1.86685 A10 1.89040 0.00000 -0.00001 0.00000 -0.00001 1.89039 A11 1.89404 0.00000 0.00001 0.00001 0.00002 1.89406 A12 1.96151 0.00000 -0.00001 -0.00001 -0.00002 1.96150 A13 1.89911 0.00000 0.00000 0.00000 0.00000 1.89910 A14 1.95170 0.00000 0.00000 0.00000 0.00000 1.95170 A15 1.86545 0.00000 0.00002 -0.00001 0.00001 1.86546 A16 1.92443 0.00000 0.00000 0.00001 0.00001 1.92444 A17 1.87423 0.00000 0.00000 0.00002 0.00002 1.87425 A18 1.85897 0.00000 -0.00001 -0.00001 -0.00002 1.85895 A19 1.91189 0.00000 0.00000 -0.00001 -0.00001 1.91188 A20 1.96538 0.00000 0.00000 -0.00001 -0.00001 1.96537 A21 1.92626 0.00000 0.00001 0.00000 0.00001 1.92627 A22 2.13173 0.00000 0.00000 0.00001 0.00001 2.13174 A23 2.05383 0.00000 -0.00001 -0.00002 -0.00003 2.05380 A24 2.09715 0.00000 0.00000 0.00001 0.00001 2.09716 A25 2.01473 0.00000 -0.00002 -0.00002 -0.00003 2.01470 A26 2.05938 -0.00001 -0.00002 0.00000 -0.00002 2.05936 A27 1.88347 0.00000 0.00000 -0.00002 -0.00002 1.88345 A28 1.88726 0.00000 0.00001 0.00000 0.00001 1.88727 A29 2.09459 0.00000 0.00000 -0.00002 -0.00002 2.09457 A30 2.09867 0.00000 -0.00001 0.00001 0.00000 2.09867 A31 2.08986 0.00000 0.00000 0.00001 0.00001 2.08987 A32 2.15783 -0.00001 0.00001 -0.00005 -0.00004 2.15779 A33 1.94282 0.00000 0.00002 0.00001 0.00003 1.94285 A34 1.93387 -0.00001 -0.00001 -0.00003 -0.00004 1.93383 A35 1.82945 0.00000 0.00002 0.00002 0.00004 1.82950 A36 1.92537 0.00000 -0.00001 0.00000 -0.00001 1.92537 A37 1.90476 0.00000 -0.00001 -0.00001 -0.00002 1.90474 A38 1.92534 0.00000 0.00000 0.00000 0.00000 1.92533 A39 1.89606 0.00000 -0.00001 0.00001 0.00000 1.89606 A40 1.94065 0.00000 0.00001 -0.00001 0.00000 1.94064 A41 1.95021 0.00000 -0.00004 0.00001 -0.00003 1.95018 A42 1.90802 0.00000 0.00003 0.00000 0.00003 1.90805 A43 1.85521 0.00000 0.00000 -0.00001 -0.00001 1.85520 A44 1.91134 0.00000 0.00001 0.00000 0.00001 1.91135 A45 1.92722 0.00000 0.00000 0.00002 0.00002 1.92724 A46 1.95707 0.00000 0.00000 0.00000 0.00000 1.95708 A47 1.88319 0.00000 0.00002 0.00000 0.00002 1.88321 A48 1.82617 0.00000 -0.00005 -0.00002 -0.00007 1.82610 A49 1.91461 0.00000 -0.00001 0.00004 0.00002 1.91463 A50 1.95555 0.00000 0.00004 -0.00004 0.00000 1.95555 A51 1.92483 -0.00001 0.00001 -0.00001 0.00000 1.92484 A52 1.85515 0.00000 0.00002 0.00002 0.00004 1.85519 A53 1.95925 0.00000 0.00000 -0.00001 -0.00001 1.95924 A54 1.88897 0.00000 0.00000 0.00001 0.00001 1.88898 A55 1.89892 0.00000 -0.00004 -0.00002 -0.00006 1.89886 A56 1.93544 0.00000 0.00001 0.00000 0.00001 1.93546 A57 1.91628 0.00000 0.00002 0.00001 0.00003 1.91631 A58 1.88164 0.00000 -0.00003 -0.00001 -0.00004 1.88160 A59 1.96757 0.00000 0.00000 -0.00001 -0.00002 1.96756 A60 1.89986 0.00000 -0.00001 0.00000 -0.00001 1.89985 A61 1.94607 0.00000 0.00002 0.00001 0.00002 1.94610 A62 1.84909 0.00000 0.00001 0.00001 0.00002 1.84911 A63 1.90287 0.00000 -0.00002 0.00000 -0.00002 1.90285 A64 1.88566 0.00000 0.00002 0.00000 0.00003 1.88568 A65 1.92037 0.00000 -0.00002 -0.00001 -0.00003 1.92035 A66 1.92015 0.00000 0.00002 0.00000 0.00002 1.92017 A67 1.91512 0.00000 -0.00001 0.00001 -0.00001 1.91512 A68 1.91940 0.00000 0.00001 -0.00001 0.00000 1.91940 A69 1.97376 0.00000 0.00003 -0.00001 0.00001 1.97377 A70 2.03400 0.00001 0.00002 0.00001 0.00002 2.03403 A71 1.90510 0.00000 0.00000 -0.00002 -0.00002 1.90508 A72 1.87411 0.00000 0.00002 0.00002 0.00004 1.87415 A73 1.96502 0.00000 0.00002 0.00000 0.00002 1.96504 A74 2.14524 0.00000 -0.00002 0.00002 0.00000 2.14524 A75 2.17120 0.00000 0.00000 -0.00001 -0.00001 2.17119 A76 2.01269 0.00000 0.00000 -0.00001 -0.00001 2.01268 A77 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A78 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A79 1.83853 0.00000 0.00000 0.00000 0.00000 1.83853 A80 1.90498 0.00000 0.00000 0.00000 0.00000 1.90498 A81 1.93392 0.00000 0.00000 0.00000 0.00000 1.93392 A82 1.93320 0.00000 0.00000 0.00000 0.00000 1.93320 A83 1.90060 0.00000 0.00000 -0.00001 -0.00001 1.90059 A84 1.91389 0.00000 0.00004 -0.00001 0.00002 1.91391 A85 1.91167 -0.00001 0.00000 -0.00004 -0.00004 1.91163 A86 1.91025 0.00000 0.00003 0.00001 0.00004 1.91029 A87 1.88533 0.00000 -0.00003 0.00003 -0.00001 1.88532 A88 1.94147 0.00001 -0.00003 0.00003 0.00000 1.94147 A89 1.93633 0.00000 -0.00001 -0.00004 -0.00005 1.93629 A90 1.95824 0.00000 0.00002 -0.00001 0.00001 1.95825 A91 1.89266 0.00001 0.00000 0.00006 0.00006 1.89272 A92 1.81937 0.00000 -0.00001 0.00000 -0.00001 1.81936 A93 1.93314 0.00000 0.00002 -0.00005 -0.00003 1.93311 A94 1.92403 -0.00001 -0.00002 0.00003 0.00001 1.92404 A95 1.90062 0.00000 0.00005 -0.00002 0.00004 1.90066 A96 1.87792 0.00000 -0.00001 0.00001 0.00000 1.87792 A97 1.96160 0.00000 -0.00001 0.00003 0.00002 1.96162 A98 1.89818 0.00000 0.00002 0.00000 0.00002 1.89820 A99 1.88424 0.00000 -0.00001 -0.00001 -0.00002 1.88421 A100 1.94022 0.00000 -0.00005 -0.00001 -0.00006 1.94017 A101 1.91917 0.00000 0.00002 0.00000 0.00003 1.91920 A102 1.91268 0.00000 -0.00002 0.00000 -0.00002 1.91266 A103 1.91116 0.00000 0.00000 0.00001 0.00000 1.91116 A104 1.90498 0.00000 0.00000 0.00002 0.00002 1.90500 A105 1.95939 0.00000 0.00001 -0.00004 -0.00003 1.95936 A106 1.85515 0.00000 -0.00001 0.00001 0.00000 1.85515 A107 1.88406 -0.00001 0.00001 -0.00005 -0.00004 1.88401 A108 1.92701 0.00000 0.00000 -0.00001 -0.00001 1.92700 A109 1.92636 0.00000 -0.00001 0.00000 -0.00001 1.92635 A110 1.91641 0.00000 0.00002 0.00000 0.00003 1.91643 A111 1.89798 0.00000 -0.00003 0.00002 -0.00001 1.89798 A112 1.91163 0.00000 0.00001 0.00003 0.00004 1.91167 A113 1.95213 0.00001 0.00005 0.00002 0.00007 1.95220 A114 2.04792 0.00001 -0.00001 0.00002 0.00002 2.04794 A115 1.86477 -0.00001 -0.00003 -0.00002 -0.00005 1.86472 A116 1.87386 -0.00001 -0.00001 -0.00002 -0.00003 1.87383 A117 1.98316 0.00000 -0.00004 0.00001 -0.00003 1.98313 A118 2.11438 0.00000 0.00003 0.00001 0.00004 2.11441 A119 2.18562 0.00000 0.00001 -0.00002 0.00000 2.18562 A120 2.02122 -0.00001 -0.00002 -0.00001 -0.00003 2.02119 A121 1.92588 0.00000 -0.00001 0.00002 0.00001 1.92589 A122 1.90323 0.00000 0.00002 -0.00001 0.00001 1.90324 A123 1.83490 0.00000 -0.00002 0.00003 0.00001 1.83491 A124 1.92390 -0.00001 0.00001 -0.00003 -0.00002 1.92387 A125 1.93680 0.00000 0.00000 0.00000 0.00000 1.93680 A126 1.93717 0.00000 -0.00001 0.00000 -0.00001 1.93716 A127 1.88463 0.00000 -0.00001 0.00003 0.00001 1.88465 A128 1.97781 -0.00001 -0.00001 -0.00001 -0.00002 1.97779 A129 1.97403 0.00001 0.00000 0.00006 0.00006 1.97410 A130 1.83170 0.00000 -0.00001 -0.00005 -0.00006 1.83164 A131 1.86298 -0.00001 0.00001 -0.00004 -0.00003 1.86295 A132 1.92291 0.00000 0.00002 0.00000 0.00001 1.92293 A133 1.92220 0.00000 0.00001 -0.00002 -0.00001 1.92220 A134 1.90508 0.00000 0.00000 0.00001 0.00001 1.90509 A135 1.97509 -0.00001 -0.00004 0.00000 -0.00004 1.97505 A136 1.88173 0.00000 0.00002 0.00003 0.00005 1.88178 A137 1.88790 0.00001 0.00002 0.00003 0.00005 1.88794 A138 1.88935 0.00000 -0.00001 -0.00005 -0.00005 1.88930 A139 1.94631 0.00000 0.00000 0.00001 0.00001 1.94632 A140 1.88936 0.00000 -0.00003 0.00002 -0.00001 1.88935 A141 1.87196 0.00000 0.00002 -0.00001 0.00001 1.87196 A142 1.90500 0.00000 0.00002 0.00000 0.00002 1.90502 A143 1.92962 0.00000 0.00000 0.00002 0.00002 1.92965 A144 1.92105 0.00000 -0.00002 -0.00004 -0.00006 1.92099 A145 1.93409 0.00000 0.00000 0.00001 0.00001 1.93410 A146 1.86434 0.00000 -0.00001 0.00001 0.00001 1.86435 A147 1.94368 0.00000 0.00001 -0.00001 0.00001 1.94368 A148 1.87102 0.00000 -0.00001 0.00002 0.00001 1.87103 A149 1.99522 0.00000 0.00002 -0.00001 0.00001 1.99523 A150 1.84708 0.00000 -0.00002 -0.00002 -0.00004 1.84704 A151 1.89605 0.00001 -0.00001 0.00007 0.00006 1.89611 A152 1.94666 0.00000 0.00001 -0.00003 -0.00002 1.94663 A153 1.90380 0.00000 0.00001 -0.00001 0.00000 1.90379 A154 1.89173 0.00000 -0.00001 0.00002 0.00000 1.89174 A155 1.90854 0.00000 0.00000 0.00000 0.00000 1.90854 A156 1.91665 0.00000 0.00001 -0.00005 -0.00003 1.91662 A157 1.98177 0.00000 0.00002 0.00001 0.00004 1.98181 A158 1.86241 -0.00001 -0.00001 0.00001 -0.00001 1.86241 A159 1.87487 0.00001 -0.00001 -0.00001 -0.00001 1.87486 A160 1.88918 0.00000 0.00002 -0.00002 0.00001 1.88919 A161 1.97791 0.00000 0.00001 -0.00001 -0.00001 1.97790 A162 2.15965 0.00001 0.00001 0.00004 0.00005 2.15970 A163 2.14525 -0.00001 -0.00002 -0.00003 -0.00004 2.14521 A164 1.86265 0.00000 -0.00001 -0.00001 -0.00002 1.86263 D1 0.00258 0.00000 -0.00001 0.00002 0.00001 0.00259 D2 -3.10577 0.00000 -0.00001 0.00000 0.00000 -3.10578 D3 3.08060 0.00000 -0.00003 0.00001 -0.00003 3.08057 D4 -0.02775 0.00000 -0.00002 -0.00001 -0.00004 -0.02779 D5 -0.31005 0.00000 -0.00003 -0.00010 -0.00013 -0.31019 D6 2.89238 0.00000 -0.00002 -0.00008 -0.00010 2.89228 D7 2.63356 0.00001 0.00016 0.00038 0.00053 2.63409 D8 -0.52052 0.00000 0.00006 0.00022 0.00029 -0.52024 D9 -0.56689 0.00001 0.00014 0.00036 0.00050 -0.56639 D10 2.56221 0.00000 0.00005 0.00021 0.00025 2.56246 D11 0.94568 0.00000 -0.00005 -0.00003 -0.00008 0.94560 D12 -1.11334 0.00000 -0.00004 -0.00004 -0.00008 -1.11343 D13 3.11064 0.00000 -0.00006 -0.00003 -0.00009 3.11055 D14 -1.11098 0.00000 -0.00004 -0.00002 -0.00006 -1.11104 D15 3.11318 0.00000 -0.00004 -0.00003 -0.00006 3.11312 D16 1.05399 0.00000 -0.00005 -0.00002 -0.00008 1.05391 D17 3.12895 0.00000 -0.00003 -0.00001 -0.00004 3.12892 D18 1.06993 0.00000 -0.00002 -0.00002 -0.00004 1.06989 D19 -0.98926 0.00000 -0.00004 -0.00001 -0.00005 -0.98932 D20 0.86387 0.00000 0.00006 0.00009 0.00015 0.86403 D21 -1.22361 0.00000 0.00007 0.00010 0.00016 -1.22345 D22 2.94439 0.00000 0.00005 0.00008 0.00013 2.94452 D23 -2.81154 0.00000 -0.00012 -0.00012 -0.00024 -2.81179 D24 -0.65032 0.00000 -0.00010 -0.00011 -0.00021 -0.65053 D25 1.40844 0.00000 -0.00009 -0.00010 -0.00019 1.40825 D26 0.80356 0.00000 0.00000 -0.00004 -0.00004 0.80352 D27 2.88557 0.00000 0.00000 -0.00003 -0.00004 2.88554 D28 -1.33391 0.00000 0.00001 -0.00003 -0.00002 -1.33394 D29 2.85935 0.00000 0.00000 -0.00003 -0.00003 2.85932 D30 -1.34183 0.00000 0.00000 -0.00002 -0.00002 -1.34185 D31 0.72187 0.00000 0.00001 -0.00001 -0.00001 0.72186 D32 -1.36727 0.00000 0.00002 -0.00003 -0.00002 -1.36729 D33 0.71474 0.00000 0.00002 -0.00002 -0.00001 0.71473 D34 2.77844 0.00000 0.00002 -0.00002 0.00000 2.77844 D35 -0.88873 0.00000 0.00019 0.00027 0.00046 -0.88827 D36 1.24182 0.00000 0.00018 0.00026 0.00044 1.24226 D37 -2.96476 0.00000 0.00018 0.00026 0.00045 -2.96431 D38 -0.27434 0.00000 0.00003 0.00005 0.00008 -0.27426 D39 2.83320 0.00000 0.00002 0.00007 0.00009 2.83329 D40 -2.33332 0.00000 0.00003 0.00002 0.00006 -2.33326 D41 0.77422 0.00000 0.00002 0.00004 0.00007 0.77429 D42 1.79926 0.00000 0.00002 0.00003 0.00006 1.79932 D43 -1.37638 0.00000 0.00002 0.00005 0.00007 -1.37631 D44 2.87680 0.00000 0.00018 0.00012 0.00030 2.87710 D45 0.76534 0.00000 0.00019 0.00012 0.00031 0.76564 D46 -1.37723 0.00000 0.00018 0.00014 0.00032 -1.37691 D47 2.09228 0.00000 0.00004 0.00004 0.00009 2.09237 D48 -2.10445 0.00001 0.00006 0.00005 0.00012 -2.10434 D49 -0.00878 0.00000 0.00008 0.00004 0.00012 -0.00866 D50 -0.33931 -0.00001 -0.00021 -0.00056 -0.00077 -0.34009 D51 2.81471 0.00000 -0.00012 -0.00041 -0.00053 2.81418 D52 -0.58934 0.00000 0.00018 0.00049 0.00067 -0.58866 D53 1.56014 0.00000 0.00017 0.00048 0.00066 1.56079 D54 -2.64627 0.00000 0.00017 0.00048 0.00066 -2.64561 D55 -3.10747 0.00000 0.00009 -0.00003 0.00006 -3.10742 D56 1.11079 0.00000 0.00006 -0.00004 0.00002 1.11081 D57 -1.00318 0.00000 0.00005 -0.00003 0.00001 -1.00317 D58 1.07525 0.00000 0.00005 -0.00003 0.00003 1.07528 D59 -0.98967 0.00000 0.00002 -0.00003 -0.00001 -0.98968 D60 -3.10364 0.00000 0.00001 -0.00003 -0.00002 -3.10366 D61 -1.06626 0.00000 0.00006 -0.00003 0.00003 -1.06623 D62 -3.13118 0.00000 0.00003 -0.00004 0.00000 -3.13118 D63 1.03804 0.00000 0.00002 -0.00003 -0.00001 1.03802 D64 1.05152 0.00000 -0.00003 0.00004 0.00001 1.05154 D65 -1.04185 0.00000 -0.00004 0.00004 0.00000 -1.04185 D66 -3.06791 0.00000 -0.00007 0.00005 -0.00002 -3.06792 D67 2.70980 0.00000 -0.00008 -0.00007 -0.00014 2.70966 D68 -0.49242 0.00000 -0.00009 0.00005 -0.00004 -0.49246 D69 -1.50764 0.00000 -0.00011 -0.00006 -0.00016 -1.50780 D70 1.57333 0.00000 -0.00012 0.00006 -0.00006 1.57327 D71 0.55167 0.00000 -0.00007 -0.00006 -0.00013 0.55154 D72 -2.65056 0.00000 -0.00008 0.00006 -0.00003 -2.65058 D73 2.97643 0.00000 -0.00012 -0.00003 -0.00015 2.97628 D74 0.93271 0.00000 -0.00014 -0.00005 -0.00019 0.93252 D75 -1.18618 0.00000 -0.00017 -0.00006 -0.00022 -1.18641 D76 0.94735 0.00000 -0.00006 -0.00002 -0.00008 0.94727 D77 -1.09638 0.00000 -0.00008 -0.00004 -0.00012 -1.09650 D78 3.06791 0.00000 -0.00010 -0.00005 -0.00016 3.06776 D79 -1.21440 0.00000 -0.00012 0.00003 -0.00010 -1.21450 D80 3.02506 0.00000 -0.00014 0.00001 -0.00013 3.02492 D81 0.90617 0.00000 -0.00017 0.00000 -0.00017 0.90600 D82 -1.02929 0.00000 0.00004 -0.00002 0.00002 -1.02927 D83 -3.11848 0.00000 0.00007 -0.00004 0.00003 -3.11845 D84 1.09146 0.00000 0.00010 -0.00006 0.00005 1.09151 D85 -2.77357 0.00000 0.00005 -0.00011 -0.00006 -2.77363 D86 -0.67327 0.00000 0.00005 -0.00006 -0.00001 -0.67328 D87 1.34695 0.00000 0.00000 -0.00008 -0.00008 1.34687 D88 -0.89762 0.00000 0.00004 0.00004 0.00008 -0.89755 D89 1.16969 0.00000 0.00002 0.00003 0.00005 1.16974 D90 -3.07878 0.00000 0.00001 0.00003 0.00004 -3.07874 D91 1.12502 0.00000 0.00007 0.00006 0.00013 1.12515 D92 -3.09085 0.00000 0.00005 0.00005 0.00011 -3.09074 D93 -1.05614 0.00000 0.00004 0.00005 0.00009 -1.05604 D94 -3.05364 0.00000 0.00006 0.00006 0.00012 -3.05351 D95 -0.98632 0.00000 0.00004 0.00005 0.00010 -0.98622 D96 1.04839 0.00000 0.00003 0.00005 0.00008 1.04847 D97 0.58230 0.00000 0.00043 0.00029 0.00072 0.58302 D98 2.71763 0.00000 0.00041 0.00027 0.00068 2.71831 D99 -1.48992 0.00000 0.00039 0.00028 0.00067 -1.48925 D100 -1.15079 0.00000 -0.00003 -0.00002 -0.00004 -1.15083 D101 0.92471 0.00000 -0.00003 -0.00001 -0.00004 0.92468 D102 3.03612 0.00000 -0.00003 0.00000 -0.00003 3.03609 D103 3.07638 0.00000 0.00000 0.00000 0.00000 3.07638 D104 -1.13130 0.00000 0.00000 0.00000 0.00000 -1.13130 D105 0.98010 0.00000 0.00000 0.00001 0.00001 0.98011 D106 1.04271 0.00000 -0.00001 -0.00002 -0.00003 1.04268 D107 3.11821 0.00000 -0.00001 -0.00001 -0.00002 3.11818 D108 -1.05358 0.00000 -0.00001 -0.00001 -0.00002 -1.05359 D109 1.36367 0.00000 0.00017 0.00023 0.00039 1.36406 D110 -0.80116 0.00000 0.00014 0.00022 0.00036 -0.80080 D111 -2.86554 0.00000 0.00013 0.00021 0.00035 -2.86519 D112 2.31249 0.00000 -0.00002 0.00001 -0.00002 2.31247 D113 -1.87575 -0.00001 0.00001 -0.00003 -0.00002 -1.87577 D114 0.24030 0.00000 0.00001 0.00001 0.00002 0.24032 D115 3.10162 0.00000 -0.00001 0.00008 0.00008 3.10169 D116 0.02171 0.00000 0.00001 -0.00004 -0.00003 0.02168 D117 -1.07001 0.00000 -0.00005 -0.00007 -0.00011 -1.07012 D118 1.03730 0.00000 -0.00005 -0.00007 -0.00011 1.03719 D119 3.12462 0.00000 -0.00004 -0.00007 -0.00011 3.12451 D120 -2.61205 0.00000 0.00002 0.00001 0.00003 -2.61202 D121 1.56953 0.00000 0.00000 0.00005 0.00005 1.56958 D122 -0.52185 0.00000 -0.00001 -0.00001 -0.00001 -0.52186 D123 1.58135 0.00000 -0.00004 0.00001 -0.00003 1.58132 D124 -0.52026 0.00000 -0.00005 0.00005 0.00000 -0.52026 D125 -2.61164 0.00000 -0.00006 0.00000 -0.00006 -2.61170 D126 -0.55379 0.00000 -0.00003 0.00001 -0.00002 -0.55381 D127 -2.65540 0.00000 -0.00004 0.00005 0.00001 -2.65539 D128 1.53641 0.00000 -0.00005 0.00000 -0.00005 1.53635 D129 1.25232 0.00000 -0.00008 0.00000 -0.00008 1.25224 D130 -0.83155 0.00000 -0.00012 0.00002 -0.00010 -0.83165 D131 -2.91357 -0.00001 -0.00007 -0.00004 -0.00011 -2.91368 D132 2.11463 0.00000 0.00015 -0.00008 0.00007 2.11471 D133 -1.02044 0.00000 0.00005 -0.00006 -0.00002 -1.02046 D134 -2.10079 0.00000 0.00013 -0.00010 0.00003 -2.10076 D135 1.04732 0.00000 0.00003 -0.00009 -0.00006 1.04726 D136 -0.00396 0.00000 0.00013 -0.00006 0.00007 -0.00389 D137 -3.13903 0.00000 0.00002 -0.00004 -0.00002 -3.13905 D138 1.59726 0.00000 -0.00004 0.00001 -0.00002 1.59723 D139 -0.45734 0.00000 -0.00009 0.00002 -0.00007 -0.45741 D140 -2.59900 0.00000 -0.00002 0.00000 -0.00002 -2.59902 D141 -0.42991 0.00000 -0.00003 0.00004 0.00000 -0.42991 D142 -2.48450 0.00000 -0.00009 0.00004 -0.00004 -2.48455 D143 1.65701 0.00000 -0.00002 0.00003 0.00001 1.65702 D144 -2.55922 0.00000 -0.00002 -0.00004 -0.00005 -2.55928 D145 1.66937 0.00000 -0.00007 -0.00003 -0.00010 1.66927 D146 -0.47230 0.00000 0.00000 -0.00004 -0.00005 -0.47235 D147 -0.71883 0.00000 0.00011 -0.00005 0.00006 -0.71877 D148 -2.81540 0.00000 0.00012 0.00000 0.00011 -2.81529 D149 1.39250 0.00001 0.00011 0.00004 0.00015 1.39265 D150 -2.43900 0.00000 -0.00009 0.00022 0.00013 -2.43887 D151 -0.31034 0.00000 -0.00009 0.00018 0.00009 -0.31025 D152 1.69411 0.00000 -0.00010 0.00017 0.00007 1.69418 D153 1.08154 0.00000 -0.00012 0.00001 -0.00011 1.08142 D154 -3.10767 0.00000 -0.00011 0.00004 -0.00008 -3.10775 D155 -1.07914 0.00000 -0.00014 0.00005 -0.00009 -1.07923 D156 3.12327 0.00000 -0.00008 0.00001 -0.00008 3.12319 D157 -1.06594 0.00000 -0.00008 0.00004 -0.00004 -1.06598 D158 0.96260 0.00000 -0.00010 0.00005 -0.00005 0.96254 D159 -1.05284 -0.00001 -0.00013 -0.00001 -0.00015 -1.05299 D160 1.04114 0.00000 -0.00013 0.00002 -0.00011 1.04103 D161 3.06967 0.00000 -0.00016 0.00003 -0.00012 3.06955 D162 1.09676 0.00001 0.00011 0.00040 0.00051 1.09727 D163 -3.08999 0.00000 0.00017 0.00038 0.00055 -3.08943 D164 -1.00940 0.00000 0.00016 0.00037 0.00053 -1.00887 D165 -2.65933 0.00001 0.00013 0.00002 0.00014 -2.65919 D166 -0.58396 0.00000 0.00015 -0.00005 0.00010 -0.58386 D167 1.49907 0.00000 0.00014 0.00000 0.00013 1.49921 D168 1.52520 0.00000 0.00013 0.00000 0.00013 1.52534 D169 -2.68261 0.00000 0.00016 -0.00007 0.00009 -2.68252 D170 -0.59958 0.00000 0.00014 -0.00002 0.00012 -0.59945 D171 -0.52702 0.00000 0.00014 0.00000 0.00014 -0.52687 D172 1.54836 0.00000 0.00017 -0.00007 0.00010 1.54846 D173 -2.65180 0.00000 0.00015 -0.00002 0.00013 -2.65166 D174 1.50815 0.00000 0.00023 -0.00012 0.00011 1.50826 D175 -0.62871 0.00000 0.00020 -0.00010 0.00009 -0.62862 D176 -2.71035 0.00000 0.00020 -0.00011 0.00009 -2.71026 D177 2.72757 0.00000 -0.00002 -0.00028 -0.00029 2.72728 D178 -1.47162 0.00000 -0.00004 -0.00023 -0.00026 -1.47188 D179 0.64851 0.00000 -0.00001 -0.00032 -0.00032 0.64819 D180 -3.02825 0.00000 -0.00003 0.00002 -0.00001 -3.02826 D181 0.10651 0.00000 0.00008 0.00001 0.00009 0.10660 D182 -0.97695 0.00000 -0.00005 -0.00005 -0.00011 -0.97705 D183 1.13859 0.00000 -0.00004 -0.00008 -0.00012 1.13847 D184 -3.06635 0.00000 -0.00004 -0.00008 -0.00012 -3.06647 D185 -2.57415 0.00000 0.00004 -0.00003 0.00001 -2.57414 D186 1.59100 0.00000 0.00005 -0.00005 0.00000 1.59100 D187 -0.49807 0.00000 0.00004 0.00000 0.00004 -0.49803 D188 1.68794 0.00000 0.00007 0.00001 0.00008 1.68802 D189 -0.43009 0.00000 0.00007 -0.00001 0.00007 -0.43002 D190 -2.51916 0.00000 0.00007 0.00004 0.00011 -2.51905 D191 -0.51666 0.00000 0.00004 -0.00003 0.00002 -0.51665 D192 -2.63470 0.00000 0.00005 -0.00004 0.00001 -2.63469 D193 1.55942 0.00000 0.00004 0.00001 0.00005 1.55947 D194 -0.68290 0.00000 -0.00008 0.00003 -0.00004 -0.68294 D195 -2.73512 0.00000 -0.00005 0.00003 -0.00001 -2.73513 D196 1.54854 0.00001 -0.00006 0.00010 0.00004 1.54859 D197 2.46479 0.00000 0.00005 0.00004 0.00009 2.46488 D198 -0.70587 0.00000 0.00008 0.00005 0.00012 -0.70575 D199 -1.74831 0.00000 0.00005 0.00008 0.00013 -1.74818 D200 1.36422 0.00001 0.00007 0.00009 0.00016 1.36438 D201 0.23127 0.00000 0.00005 0.00001 0.00006 0.23132 D202 -2.93939 0.00000 0.00007 0.00002 0.00009 -2.93930 D203 1.59690 0.00000 0.00018 0.00001 0.00019 1.59709 D204 -0.49897 0.00000 0.00017 -0.00001 0.00016 -0.49881 D205 -2.57131 0.00000 0.00019 0.00004 0.00023 -2.57108 D206 -0.46579 0.00000 0.00015 -0.00002 0.00013 -0.46565 D207 -2.56166 0.00000 0.00014 -0.00004 0.00011 -2.56155 D208 1.64919 0.00000 0.00017 0.00000 0.00017 1.64936 D209 -2.57087 0.00000 0.00019 0.00004 0.00022 -2.57065 D210 1.61645 0.00000 0.00018 0.00002 0.00019 1.61664 D211 -0.45589 0.00001 0.00020 0.00006 0.00026 -0.45563 D212 1.17621 0.00000 -0.00005 -0.00001 -0.00006 1.17614 D213 -0.91169 0.00000 -0.00007 -0.00002 -0.00009 -0.91177 D214 -2.95020 0.00000 -0.00010 -0.00004 -0.00014 -2.95034 D215 0.56770 0.00000 0.00004 -0.00007 -0.00003 0.56768 D216 2.70237 0.00000 0.00005 -0.00008 -0.00003 2.70234 D217 -1.54628 0.00000 0.00008 -0.00005 0.00002 -1.54626 D218 -0.60022 0.00000 -0.00014 0.00004 -0.00010 -0.60032 D219 1.43224 0.00000 -0.00016 0.00007 -0.00008 1.43216 D220 -2.84201 0.00000 -0.00018 0.00006 -0.00013 -2.84214 D221 1.48641 0.00000 -0.00016 0.00007 -0.00009 1.48632 D222 -2.76431 0.00000 -0.00018 0.00010 -0.00007 -2.76438 D223 -0.75538 0.00000 -0.00020 0.00009 -0.00012 -0.75550 D224 -2.68126 0.00000 -0.00017 0.00004 -0.00013 -2.68140 D225 -0.64880 0.00000 -0.00018 0.00007 -0.00011 -0.64892 D226 1.36013 0.00000 -0.00021 0.00005 -0.00016 1.35997 D227 -3.00379 0.00000 0.00006 0.00001 0.00007 -3.00372 D228 -0.87833 0.00000 0.00007 0.00003 0.00010 -0.87823 D229 1.22764 0.00000 0.00009 0.00002 0.00011 1.22775 D230 -1.01552 0.00000 0.00005 -0.00011 -0.00006 -1.01558 D231 1.07103 0.00000 0.00003 -0.00003 0.00000 1.07104 D232 -3.12817 0.00000 0.00003 -0.00005 -0.00002 -3.12819 D233 -3.04386 -0.00001 0.00007 -0.00014 -0.00008 -3.04393 D234 -0.95730 0.00000 0.00005 -0.00006 -0.00001 -0.95731 D235 1.12668 0.00000 0.00004 -0.00008 -0.00004 1.12664 D236 1.19811 0.00000 0.00009 -0.00013 -0.00004 1.19808 D237 -2.99852 0.00000 0.00007 -0.00004 0.00003 -2.99849 D238 -0.91454 0.00000 0.00007 -0.00006 0.00000 -0.91453 D239 1.10029 0.00001 0.00012 0.00026 0.00038 1.10067 D240 -1.10839 0.00000 0.00009 0.00027 0.00036 -1.10803 D241 3.11986 0.00000 0.00011 0.00026 0.00037 3.12023 D242 -0.01661 0.00000 -0.00004 0.00007 0.00003 -0.01659 D243 -3.12941 0.00000 -0.00007 0.00006 0.00000 -3.12942 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002181 0.001800 NO RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-3.982295D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 16:39:34 2014, MaxMem= 1048576000 cpu: 3.6 (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 -7.385922 0.827284 0.726495 2 6 0 -5.545257 -0.110897 -0.494350 3 6 0 -6.420064 -0.038132 -1.746207 4 6 0 -7.850362 -0.456236 -1.361561 5 6 0 -8.271013 0.232726 -0.090900 6 1 0 -6.032035 -0.746073 -2.482409 7 1 0 -8.514371 -0.150244 -2.183146 8 1 0 -9.321005 0.289149 0.176719 9 1 0 -5.616756 -1.103198 -0.035958 10 8 0 -6.036965 0.865243 0.483719 11 8 0 -4.245090 0.241390 -0.796263 12 8 0 -6.390523 1.239537 -2.350047 13 1 0 -6.576771 1.899371 -1.662243 14 8 0 -7.837494 -1.884223 -1.235919 15 1 0 -8.643141 -2.153346 -0.767278 16 6 0 -7.855354 1.575375 1.951079 17 8 0 -7.061614 1.658860 3.033821 18 8 0 -8.940316 2.113202 1.958670 19 6 0 -5.959853 0.764687 3.286825 20 1 0 -6.172414 -0.243020 2.917138 21 1 0 -5.040663 1.146194 2.839610 22 1 0 -5.868297 0.734986 4.374468 23 6 0 -2.207625 -1.055006 -0.613955 24 6 0 -0.866152 0.779053 -1.277970 25 6 0 -1.764342 1.797835 -0.546255 26 6 0 -2.499621 1.118631 0.620625 27 6 0 -3.206337 -0.155048 0.121060 28 1 0 -1.436712 -1.382580 0.101022 29 1 0 -2.514767 2.130189 -1.279213 30 1 0 -1.751674 0.837703 1.369684 31 1 0 -3.640054 -0.697926 0.966479 32 1 0 -0.472571 1.212680 -2.205830 33 8 0 -1.585147 -0.360277 -1.694309 34 8 0 0.202640 0.446024 -0.417377 35 8 0 -1.028081 2.897749 -0.043202 36 1 0 -0.289017 3.090162 -0.646698 37 8 0 -3.400516 1.987047 1.278095 38 1 0 -4.200358 2.048564 0.726211 39 6 0 -2.870540 -2.322962 -1.138756 40 8 0 -2.222231 -2.846383 -2.184674 41 8 0 -3.841890 -2.826802 -0.611243 42 6 0 -2.770040 -4.076797 -2.696203 43 1 0 -2.741124 -4.854612 -1.928945 44 1 0 -3.803885 -3.928103 -3.017006 45 1 0 -2.137594 -4.344129 -3.542424 46 6 0 2.600176 0.652751 -0.458206 47 6 0 3.729456 -1.271071 0.357478 48 6 0 2.961751 -2.042187 -0.752332 49 6 0 1.486944 -1.614914 -0.725651 50 6 0 1.369065 -0.094843 -1.030848 51 1 0 3.384413 0.681876 -1.222201 52 1 0 3.023571 -3.112977 -0.516092 53 1 0 0.929288 -2.176107 -1.479324 54 1 0 1.336334 0.059327 -2.113105 55 1 0 3.740251 -1.838734 1.291567 56 8 0 3.088275 -0.038193 0.701950 57 8 0 5.036257 -1.029351 -0.092725 58 8 0 3.469523 -1.774515 -2.043336 59 1 0 4.389771 -2.095223 -2.056893 60 8 0 0.914852 -1.958691 0.533104 61 1 0 1.094650 -1.224703 1.143369 62 6 0 2.214634 2.086668 -0.124328 63 8 0 2.399776 2.404736 1.154705 64 8 0 1.775339 2.835375 -0.977470 65 6 0 1.913168 3.708108 1.557062 66 1 0 2.356712 4.487830 0.934309 67 1 0 0.824863 3.725846 1.466416 68 1 0 2.220046 3.817780 2.596667 69 6 0 7.408365 -1.465156 0.089960 70 6 0 7.423968 0.889166 -0.453418 71 6 0 6.590824 1.303482 0.778812 72 6 0 6.289333 0.098095 1.687787 73 6 0 6.095317 -1.177581 0.855815 74 1 0 8.028050 -2.119172 0.714369 75 1 0 5.643174 1.734178 0.424765 76 1 0 7.174931 -0.055510 2.314949 77 1 0 5.868371 -2.021528 1.517207 78 1 0 6.761271 0.634069 -1.288532 79 8 0 8.205528 -0.297310 -0.125529 80 8 0 8.286778 1.868836 -0.875691 81 1 0 8.569314 2.356329 -0.078968 82 8 0 7.339989 2.285673 1.483776 83 1 0 6.880326 2.455697 2.321799 84 8 0 5.228115 0.378459 2.580586 85 1 0 4.419261 0.541789 2.053594 86 6 0 7.180974 -2.209866 -1.246435 87 8 0 7.982384 -1.787228 -2.231697 88 8 0 6.382359 -3.108266 -1.387986 89 1 0 8.535053 -1.065197 -1.856846 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1303371 0.0232152 0.0211801 Leave Link 202 at Sat Mar 29 16:39:34 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7770.0895188120 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 Sat Mar 29 16:39:34 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.00D-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= 704 704 704 704 704 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 16:39:36 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 Sat Mar 29 16:39:37 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" B after Tr= 0.000013 -0.000043 0.000047 Rot= 1.000000 0.000002 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 Sat Mar 29 16:39:39 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= 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= -2856.97510556516 DIIS: error= 1.54D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97510556516 IErMin= 1 ErrMin= 1.54D-05 ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-07 BMatP= 5.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.386 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=9.33D-05 OVMax= 1.17D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.57D-06 CP: 1.00D+00 E= -2856.97510664128 Delta-E= -0.000001076121 Rises=F Damp=F DIIS: error= 2.67D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97510664128 IErMin= 2 ErrMin= 2.67D-06 ErrMax= 2.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 5.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-01 0.105D+01 Coeff: -0.548D-01 0.105D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=1.79D-05 DE=-1.08D-06 OVMax= 3.25D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.94D-07 CP: 1.00D+00 1.08D+00 E= -2856.97510664064 Delta-E= 0.000000000637 Rises=F Damp=F DIIS: error= 3.24D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97510664128 IErMin= 2 ErrMin= 2.67D-06 ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 1.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-01 0.643D+00 0.405D+00 Coeff: -0.477D-01 0.643D+00 0.405D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=1.57D-05 DE= 6.37D-10 OVMax= 2.83D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 9.25D-08 CP: 1.00D+00 1.09D+00 4.70D-01 E= -2856.97510665716 Delta-E= -0.000000016511 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97510665716 IErMin= 4 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 1.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-01 0.222D+00 0.228D+00 0.569D+00 Coeff: -0.186D-01 0.222D+00 0.228D+00 0.569D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.73D-08 MaxDP=5.96D-06 DE=-1.65D-08 OVMax= 7.70D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 3.53D-08 CP: 1.00D+00 1.10D+00 5.19D-01 7.02D-01 E= -2856.97510665759 Delta-E= -0.000000000435 Rises=F Damp=F DIIS: error= 3.30D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97510665759 IErMin= 5 ErrMin= 3.30D-07 ErrMax= 3.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-10 BMatP= 1.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.610D-02 0.659D-01 0.975D-01 0.358D+00 0.485D+00 Coeff: -0.610D-02 0.659D-01 0.975D-01 0.358D+00 0.485D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=1.79D-06 DE=-4.35D-10 OVMax= 2.26D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 1.00D+00 1.10D+00 5.29D-01 7.70D-01 6.23D-01 E= -2856.97510665773 Delta-E= -0.000000000138 Rises=F Damp=F DIIS: error= 8.49D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97510665773 IErMin= 6 ErrMin= 8.49D-08 ErrMax= 8.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 2.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-03-0.195D-03 0.147D-01 0.898D-01 0.228D+00 0.668D+00 Coeff: -0.323D-03-0.195D-03 0.147D-01 0.898D-01 0.228D+00 0.668D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.84D-09 MaxDP=5.88D-07 DE=-1.38D-10 OVMax= 7.91D-07 SCF Done: E(RB3LYP) = -2856.97510666 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0086 KE= 2.832507721314D+03 PE=-2.223234180395D+04 EE= 8.772769457167D+03 Leave Link 502 at Sat Mar 29 16:41:33 2014, MaxMem= 1048576000 cpu: 907.9 (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 Sat Mar 29 16:41:33 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 Sat Mar 29 16:41:33 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 Sat Mar 29 16:42:28 2014, MaxMem= 1048576000 cpu: 437.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.85723006D+00-1.08411449D+00 9.55739098D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005250 0.000002921 -0.000001285 2 6 -0.000003430 0.000000526 0.000003429 3 6 0.000000920 0.000000894 -0.000002414 4 6 0.000001164 -0.000000487 -0.000004099 5 6 0.000000857 -0.000000349 -0.000000825 6 1 0.000002184 -0.000002796 0.000001073 7 1 -0.000000148 -0.000000755 -0.000000425 8 1 0.000000142 -0.000000562 -0.000000181 9 1 0.000000815 -0.000000845 0.000000413 10 8 0.000006715 -0.000003067 -0.000003679 11 8 -0.000001994 -0.000000199 -0.000003243 12 8 -0.000007766 -0.000002284 -0.000000647 13 1 0.000005975 -0.000000449 -0.000000468 14 8 0.000000664 -0.000001171 0.000002554 15 1 -0.000000171 -0.000000709 -0.000001059 16 6 -0.000007768 -0.000008529 -0.000000145 17 8 0.000007519 0.000014050 -0.000003422 18 8 0.000000198 -0.000000374 -0.000001284 19 6 -0.000002446 -0.000006750 0.000000071 20 1 0.000000102 0.000001596 -0.000001283 21 1 0.000000092 0.000003014 -0.000000230 22 1 -0.000000951 0.000000621 -0.000000498 23 6 -0.000006242 0.000001039 0.000004854 24 6 0.000001537 -0.000013073 0.000002347 25 6 -0.000006925 0.000003239 -0.000000255 26 6 0.000001723 -0.000006029 -0.000003274 27 6 0.000007385 0.000000226 -0.000001016 28 1 0.000000473 -0.000001314 -0.000002432 29 1 0.000000086 0.000000154 0.000000469 30 1 -0.000000719 0.000000464 0.000000690 31 1 -0.000000958 0.000000402 0.000000561 32 1 -0.000000799 0.000001449 -0.000000908 33 8 0.000004044 0.000003907 -0.000003100 34 8 -0.000003401 0.000003875 -0.000001788 35 8 0.000000663 0.000004334 -0.000001792 36 1 0.000001859 -0.000000963 -0.000001583 37 8 -0.000002027 0.000002857 0.000001007 38 1 -0.000000878 0.000000357 -0.000001121 39 6 -0.000002833 -0.000000712 0.000008148 40 8 0.000003211 -0.000003114 -0.000001232 41 8 -0.000000828 0.000000558 -0.000002787 42 6 0.000000135 0.000000052 0.000001600 43 1 0.000000907 -0.000001365 0.000001890 44 1 0.000000200 -0.000001438 0.000001421 45 1 0.000000694 -0.000001657 0.000001074 46 6 0.000003956 0.000008842 0.000000173 47 6 -0.000006215 0.000008584 0.000007844 48 6 -0.000002831 -0.000005508 -0.000001622 49 6 0.000004783 -0.000001272 -0.000006518 50 6 0.000001102 0.000001567 -0.000000763 51 1 0.000002032 -0.000002929 0.000001366 52 1 -0.000000043 0.000000193 0.000002338 53 1 0.000000534 -0.000000465 0.000000673 54 1 -0.000001582 -0.000001066 0.000000841 55 1 0.000000670 0.000000251 0.000001439 56 8 0.000004804 -0.000009915 -0.000002218 57 8 0.000009081 0.000005684 0.000003995 58 8 -0.000000279 0.000002379 0.000003853 59 1 0.000002451 -0.000001955 0.000000432 60 8 0.000001729 -0.000003345 0.000008054 61 1 -0.000000330 0.000001240 0.000000231 62 6 0.000001709 -0.000002612 -0.000020158 63 8 -0.000001747 0.000007503 0.000014748 64 8 -0.000000488 -0.000001757 0.000002076 65 6 0.000004422 -0.000008706 -0.000003322 66 1 -0.000001983 0.000002660 -0.000002171 67 1 -0.000001936 0.000001666 -0.000001398 68 1 -0.000000030 0.000002042 -0.000001001 69 6 0.000002065 0.000005890 0.000008331 70 6 0.000003027 0.000011646 0.000007633 71 6 -0.000008530 -0.000005527 -0.000009417 72 6 0.000009478 0.000004573 -0.000005491 73 6 -0.000006908 -0.000000750 -0.000004679 74 1 -0.000000151 -0.000001722 0.000000131 75 1 -0.000000074 -0.000001583 0.000001964 76 1 0.000000167 -0.000000545 0.000001310 77 1 0.000000247 0.000001394 0.000003905 78 1 -0.000000663 -0.000002199 -0.000000054 79 8 -0.000006091 -0.000006488 -0.000005259 80 8 0.000006268 -0.000004460 -0.000001217 81 1 -0.000006626 0.000002176 -0.000001910 82 8 -0.000002077 0.000005007 0.000012285 83 1 0.000004636 0.000001165 -0.000005363 84 8 -0.000007693 0.000002436 -0.000001449 85 1 -0.000001037 0.000000528 0.000001808 86 6 0.000003857 -0.000003105 -0.000003462 87 8 -0.000002507 -0.000000439 0.000003681 88 8 -0.000004262 -0.000000013 0.000001797 89 1 0.000002333 0.000001393 0.000001438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020158 RMS 0.000004059 Leave Link 716 at Sat Mar 29 16:42:28 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 0.000014282 RMS 0.000002087 Search for a local minimum. Step number 39 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20873D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -4.77D-08 DEPred=-3.98D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.02D-03 DXMaxT set to 6.87D-01 ITU= 0 0 0 0 1 1 1 0 1 1 0 1 1 1 -1 -1 1 1 1 1 ITU= 1 1 0 0 0 0 -1 1 0 -1 0 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00102 0.00151 0.00315 0.00413 0.00445 Eigenvalues --- 0.00555 0.00562 0.00596 0.00690 0.00726 Eigenvalues --- 0.00737 0.00854 0.00886 0.01022 0.01033 Eigenvalues --- 0.01203 0.01276 0.01311 0.01344 0.01371 Eigenvalues --- 0.01423 0.01444 0.01471 0.01518 0.01551 Eigenvalues --- 0.01593 0.01605 0.01714 0.01802 0.01914 Eigenvalues --- 0.02025 0.02152 0.02210 0.02292 0.02327 Eigenvalues --- 0.02542 0.02923 0.03031 0.03086 0.03189 Eigenvalues --- 0.03311 0.03508 0.03763 0.03942 0.04085 Eigenvalues --- 0.04144 0.04317 0.04427 0.04432 0.04444 Eigenvalues --- 0.04612 0.04682 0.04762 0.04844 0.04856 Eigenvalues --- 0.04878 0.04937 0.04962 0.05041 0.05115 Eigenvalues --- 0.05213 0.05349 0.05370 0.05432 0.05533 Eigenvalues --- 0.05637 0.05713 0.05755 0.05804 0.05936 Eigenvalues --- 0.06032 0.06141 0.06218 0.06393 0.06525 Eigenvalues --- 0.06627 0.06688 0.06767 0.06799 0.06906 Eigenvalues --- 0.06989 0.07044 0.07155 0.07310 0.07350 Eigenvalues --- 0.07476 0.07535 0.07598 0.07883 0.08106 Eigenvalues --- 0.08292 0.08741 0.08832 0.08954 0.09492 Eigenvalues --- 0.09642 0.09757 0.09943 0.10176 0.10235 Eigenvalues --- 0.10349 0.10663 0.10691 0.10824 0.10859 Eigenvalues --- 0.11626 0.11792 0.12133 0.12202 0.12902 Eigenvalues --- 0.13291 0.14737 0.15308 0.15668 0.15794 Eigenvalues --- 0.15868 0.15932 0.15952 0.15993 0.16000 Eigenvalues --- 0.16002 0.16004 0.16013 0.16023 0.16032 Eigenvalues --- 0.16047 0.16087 0.16107 0.16171 0.16426 Eigenvalues --- 0.16511 0.16640 0.16728 0.16882 0.17232 Eigenvalues --- 0.17420 0.17835 0.18223 0.18741 0.18915 Eigenvalues --- 0.19356 0.19521 0.19676 0.19941 0.19999 Eigenvalues --- 0.20444 0.20997 0.21326 0.21478 0.22145 Eigenvalues --- 0.22898 0.23340 0.23704 0.23996 0.24504 Eigenvalues --- 0.24541 0.24888 0.24999 0.25061 0.25119 Eigenvalues --- 0.25299 0.25544 0.25730 0.25982 0.26516 Eigenvalues --- 0.26775 0.27035 0.27121 0.27483 0.27557 Eigenvalues --- 0.27684 0.27756 0.28053 0.28261 0.29028 Eigenvalues --- 0.29271 0.29611 0.30253 0.30496 0.30508 Eigenvalues --- 0.30620 0.30634 0.30715 0.30727 0.30766 Eigenvalues --- 0.30799 0.30931 0.30973 0.31010 0.31041 Eigenvalues --- 0.31128 0.31156 0.31176 0.31182 0.31254 Eigenvalues --- 0.31479 0.31526 0.31548 0.31707 0.31738 Eigenvalues --- 0.31784 0.31870 0.31909 0.31932 0.31941 Eigenvalues --- 0.31965 0.32380 0.32952 0.33185 0.33510 Eigenvalues --- 0.34216 0.34884 0.35506 0.36645 0.37157 Eigenvalues --- 0.38308 0.39634 0.39777 0.40438 0.40775 Eigenvalues --- 0.40804 0.41055 0.41229 0.41534 0.41737 Eigenvalues --- 0.42074 0.42393 0.42559 0.42785 0.43126 Eigenvalues --- 0.43457 0.43935 0.44065 0.44257 0.44543 Eigenvalues --- 0.44900 0.45558 0.46767 0.47319 0.49691 Eigenvalues --- 0.52128 0.52497 0.52706 0.52888 0.53191 Eigenvalues --- 0.53365 0.53620 0.53673 0.53703 0.53788 Eigenvalues --- 0.53945 0.54039 0.54388 0.54426 0.55443 Eigenvalues --- 0.60175 0.77430 0.89282 0.89595 0.89827 Eigenvalues --- 0.90413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-5.03579485D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.89D-07 SmlDif= 1.00D-05 RMS Error= 0.7285013621D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.13260 0.02317 -0.22722 0.03520 0.03626 Iteration 1 RMS(Cart)= 0.00020046 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 9.42D-04 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R2 2.59111 0.00000 0.00001 0.00001 0.00001 2.59112 R3 2.85318 0.00000 0.00000 0.00000 0.00000 2.85318 R4 2.88932 0.00000 0.00000 0.00000 0.00000 2.88932 R5 2.07000 0.00000 0.00000 0.00000 0.00000 2.07000 R6 2.77168 0.00000 0.00000 0.00000 0.00001 2.77169 R7 2.60871 0.00000 0.00000 -0.00001 -0.00001 2.60870 R8 2.90829 0.00000 0.00000 0.00000 0.00000 2.90828 R9 2.06468 0.00000 0.00000 0.00000 0.00000 2.06469 R10 2.67110 0.00000 0.00000 0.00000 0.00000 2.67110 R11 2.84477 0.00000 0.00000 0.00000 0.00000 2.84478 R12 2.07831 0.00000 0.00000 0.00000 0.00000 2.07831 R13 2.70904 0.00000 0.00000 0.00000 0.00000 2.70903 R14 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R15 2.72386 0.00000 0.00000 0.00001 0.00001 2.72387 R16 1.83522 0.00000 0.00000 0.00000 0.00000 1.83522 R17 1.83325 0.00000 0.00000 0.00000 0.00000 1.83325 R18 2.54189 0.00000 0.00000 0.00001 0.00001 2.54190 R19 2.28841 0.00000 0.00000 0.00000 0.00000 2.28841 R20 2.72372 0.00000 0.00000 0.00000 0.00000 2.72372 R21 2.06778 0.00000 0.00000 0.00000 0.00000 2.06778 R22 2.06184 0.00000 0.00000 0.00000 0.00000 2.06185 R23 2.06338 0.00000 0.00000 0.00000 0.00001 2.06339 R24 2.89541 0.00000 0.00000 -0.00001 -0.00001 2.89541 R25 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 R26 2.69728 0.00000 0.00000 0.00000 0.00000 2.69728 R27 2.87995 0.00000 0.00000 0.00000 0.00000 2.87995 R28 2.91537 0.00001 0.00002 0.00001 0.00003 2.91540 R29 2.07342 0.00000 0.00000 0.00000 0.00001 2.07343 R30 2.66469 0.00000 0.00000 0.00001 0.00001 2.66470 R31 2.66836 0.00000 -0.00003 -0.00001 -0.00004 2.66832 R32 2.90524 0.00000 0.00001 0.00000 0.00001 2.90525 R33 2.07941 0.00000 0.00000 0.00000 0.00000 2.07940 R34 2.67578 0.00000 0.00000 0.00000 0.00001 2.67579 R35 2.90998 0.00000 -0.00001 -0.00001 -0.00002 2.90996 R36 2.06960 0.00000 0.00000 0.00000 0.00000 2.06961 R37 2.67116 0.00000 0.00000 0.00000 0.00000 2.67116 R38 2.06799 0.00000 0.00000 0.00000 0.00000 2.06799 R39 2.69207 0.00001 0.00000 0.00001 0.00001 2.69207 R40 1.83940 0.00000 0.00000 0.00000 0.00000 1.83940 R41 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R42 2.52702 0.00000 0.00000 0.00001 0.00001 2.52703 R43 2.29557 0.00000 0.00000 0.00000 0.00000 2.29557 R44 2.72257 0.00000 0.00000 0.00000 0.00000 2.72257 R45 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R46 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R47 2.05932 0.00000 0.00000 0.00000 0.00000 2.05932 R48 2.92904 0.00000 0.00000 0.00003 0.00002 2.92907 R49 2.06971 0.00000 0.00000 0.00000 0.00000 2.06972 R50 2.71333 0.00000 -0.00001 -0.00001 -0.00002 2.71331 R51 2.87601 0.00000 -0.00001 0.00001 0.00000 2.87601 R52 2.93709 0.00000 0.00000 -0.00001 0.00000 2.93709 R53 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R54 2.70552 -0.00001 -0.00002 -0.00002 -0.00004 2.70548 R55 2.65158 0.00000 0.00000 0.00000 0.00001 2.65158 R56 2.90203 0.00000 0.00000 -0.00001 0.00000 2.90202 R57 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 R58 2.66992 0.00000 0.00001 0.00000 0.00001 2.66993 R59 2.93830 0.00001 0.00000 0.00001 0.00001 2.93831 R60 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R61 2.69240 0.00001 0.00001 0.00001 0.00002 2.69242 R62 2.06674 0.00000 0.00000 0.00000 0.00000 2.06674 R63 2.70126 -0.00001 0.00000 -0.00003 -0.00002 2.70123 R64 1.84177 0.00000 0.00000 0.00000 0.00001 1.84178 R65 1.83555 0.00000 0.00000 0.00000 0.00000 1.83556 R66 2.51509 0.00001 0.00002 0.00001 0.00003 2.51513 R67 2.30003 0.00000 -0.00001 0.00000 -0.00001 2.30002 R68 2.73682 -0.00001 -0.00001 -0.00001 -0.00002 2.73680 R69 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R70 2.06399 0.00000 0.00000 0.00000 0.00001 2.06400 R71 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R72 2.92348 0.00000 0.00000 -0.00001 -0.00001 2.92347 R73 2.07150 0.00000 0.00000 0.00000 0.00000 2.07150 R74 2.70288 0.00000 0.00000 -0.00001 0.00000 2.70288 R75 2.92282 0.00000 0.00000 0.00001 0.00001 2.92283 R76 2.91789 0.00000 -0.00001 0.00000 0.00000 2.91788 R77 2.07152 0.00000 0.00000 0.00000 0.00001 2.07153 R78 2.75542 0.00000 0.00000 0.00002 0.00002 2.75544 R79 2.59279 0.00000 -0.00001 -0.00001 -0.00002 2.59277 R80 2.90925 0.00000 -0.00001 -0.00002 -0.00002 2.90923 R81 2.07774 0.00000 0.00000 0.00000 0.00000 2.07774 R82 2.68775 0.00001 0.00003 0.00001 0.00004 2.68779 R83 2.90131 0.00000 -0.00001 0.00000 -0.00001 2.90130 R84 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 R85 2.67373 0.00001 0.00000 0.00001 0.00002 2.67374 R86 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 R87 1.84405 0.00000 -0.00001 0.00000 -0.00001 1.84405 R88 1.83457 -0.00001 0.00001 -0.00001 0.00000 1.83457 R89 1.85024 0.00000 0.00000 0.00000 0.00000 1.85024 R90 2.52943 0.00000 0.00000 0.00000 0.00000 2.52942 R91 2.28723 0.00000 0.00000 0.00001 0.00001 2.28723 R92 1.85856 0.00000 0.00000 0.00000 0.00000 1.85856 A1 2.15634 0.00000 0.00000 0.00000 -0.00001 2.15633 A2 2.10354 0.00000 0.00000 0.00001 0.00000 2.10354 A3 2.02169 0.00000 0.00001 -0.00001 0.00000 2.02169 A4 1.92665 0.00000 0.00000 0.00001 0.00001 1.92666 A5 1.89917 0.00000 -0.00001 0.00000 -0.00001 1.89916 A6 1.92587 0.00000 -0.00001 0.00000 -0.00001 1.92587 A7 1.87754 0.00000 0.00001 0.00000 0.00000 1.87754 A8 1.96511 0.00000 0.00001 0.00000 0.00001 1.96512 A9 1.86685 0.00000 0.00000 -0.00001 -0.00001 1.86684 A10 1.89039 0.00000 -0.00001 0.00000 0.00000 1.89039 A11 1.89406 0.00000 0.00000 -0.00001 0.00000 1.89405 A12 1.96150 0.00000 -0.00001 0.00000 0.00000 1.96149 A13 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A14 1.95170 0.00000 0.00000 -0.00001 0.00000 1.95170 A15 1.86546 0.00000 0.00001 0.00001 0.00002 1.86547 A16 1.92444 0.00000 0.00000 0.00000 0.00000 1.92445 A17 1.87425 0.00000 0.00001 0.00000 0.00001 1.87426 A18 1.85895 0.00000 0.00000 0.00000 -0.00001 1.85894 A19 1.91188 0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.96537 0.00000 0.00000 -0.00001 -0.00001 1.96536 A21 1.92627 0.00000 0.00000 0.00000 0.00001 1.92628 A22 2.13174 0.00000 0.00000 0.00000 0.00000 2.13174 A23 2.05380 0.00000 -0.00001 0.00000 -0.00001 2.05379 A24 2.09716 0.00000 0.00001 0.00000 0.00001 2.09717 A25 2.01470 0.00000 0.00000 0.00000 -0.00001 2.01469 A26 2.05936 0.00000 0.00000 -0.00001 -0.00001 2.05936 A27 1.88345 0.00000 0.00000 0.00000 0.00000 1.88345 A28 1.88727 0.00000 0.00000 0.00000 0.00000 1.88728 A29 2.09457 0.00000 0.00000 -0.00002 -0.00001 2.09456 A30 2.09867 0.00000 0.00000 0.00001 0.00001 2.09868 A31 2.08987 0.00000 0.00000 0.00001 0.00001 2.08988 A32 2.15779 -0.00001 -0.00001 -0.00002 -0.00003 2.15776 A33 1.94285 0.00000 0.00001 0.00001 0.00002 1.94287 A34 1.93383 0.00000 -0.00001 -0.00002 -0.00003 1.93379 A35 1.82950 0.00000 0.00001 0.00001 0.00002 1.82951 A36 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A37 1.90474 0.00000 0.00000 0.00000 -0.00001 1.90474 A38 1.92533 0.00000 0.00000 0.00000 0.00000 1.92534 A39 1.89606 0.00000 0.00000 0.00001 0.00001 1.89607 A40 1.94064 0.00000 0.00000 0.00000 0.00000 1.94064 A41 1.95018 0.00000 0.00000 -0.00001 -0.00001 1.95017 A42 1.90805 0.00000 0.00001 0.00000 0.00001 1.90805 A43 1.85520 0.00000 -0.00001 0.00000 0.00000 1.85520 A44 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A45 1.92724 0.00000 0.00000 -0.00002 -0.00003 1.92722 A46 1.95708 0.00000 0.00001 0.00000 0.00001 1.95708 A47 1.88321 0.00000 0.00001 0.00000 0.00001 1.88323 A48 1.82610 0.00000 -0.00002 0.00000 -0.00003 1.82607 A49 1.91463 0.00000 -0.00001 0.00000 -0.00001 1.91462 A50 1.95555 0.00000 0.00001 0.00003 0.00004 1.95559 A51 1.92484 0.00000 0.00000 0.00000 -0.00001 1.92483 A52 1.85519 0.00000 0.00001 0.00001 0.00002 1.85521 A53 1.95924 0.00000 0.00000 -0.00001 -0.00001 1.95923 A54 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A55 1.89886 0.00000 0.00000 0.00000 0.00000 1.89887 A56 1.93546 0.00000 -0.00001 0.00000 -0.00001 1.93545 A57 1.91631 0.00000 0.00001 -0.00001 0.00000 1.91630 A58 1.88160 0.00000 -0.00001 0.00001 0.00000 1.88160 A59 1.96756 0.00000 0.00000 0.00000 -0.00001 1.96755 A60 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A61 1.94610 0.00000 0.00000 0.00001 0.00001 1.94611 A62 1.84911 0.00000 0.00000 -0.00001 0.00000 1.84910 A63 1.90285 0.00000 0.00000 -0.00002 -0.00001 1.90284 A64 1.88568 0.00000 0.00000 0.00002 0.00002 1.88570 A65 1.92035 0.00000 -0.00001 -0.00001 -0.00001 1.92034 A66 1.92017 0.00000 0.00001 0.00000 0.00001 1.92017 A67 1.91512 0.00000 0.00000 0.00000 0.00000 1.91512 A68 1.91940 0.00000 -0.00001 0.00000 0.00000 1.91940 A69 1.97377 0.00000 0.00001 0.00002 0.00002 1.97380 A70 2.03403 0.00000 0.00001 0.00000 0.00001 2.03403 A71 1.90508 0.00000 -0.00001 0.00000 0.00000 1.90507 A72 1.87415 0.00000 0.00001 0.00001 0.00002 1.87417 A73 1.96504 0.00000 0.00000 -0.00001 -0.00001 1.96503 A74 2.14524 0.00000 0.00000 0.00001 0.00002 2.14525 A75 2.17119 0.00000 0.00000 -0.00001 -0.00001 2.17118 A76 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A77 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A78 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A79 1.83853 0.00000 0.00000 0.00000 0.00000 1.83853 A80 1.90498 0.00000 0.00000 0.00000 0.00000 1.90498 A81 1.93392 0.00000 0.00000 0.00000 0.00000 1.93392 A82 1.93320 0.00000 0.00000 0.00000 0.00000 1.93320 A83 1.90059 0.00000 0.00001 -0.00001 0.00000 1.90059 A84 1.91391 0.00000 0.00000 -0.00001 -0.00001 1.91390 A85 1.91163 0.00000 -0.00001 0.00001 -0.00001 1.91163 A86 1.91029 0.00000 0.00001 -0.00002 0.00000 1.91029 A87 1.88532 0.00000 0.00001 0.00001 0.00001 1.88534 A88 1.94147 0.00000 -0.00001 0.00002 0.00000 1.94148 A89 1.93629 0.00000 0.00001 0.00000 0.00001 1.93629 A90 1.95825 0.00000 0.00000 0.00001 0.00001 1.95826 A91 1.89272 0.00000 0.00000 -0.00001 -0.00001 1.89271 A92 1.81936 0.00000 0.00000 0.00002 0.00003 1.81939 A93 1.93311 0.00000 0.00001 0.00000 0.00001 1.93312 A94 1.92404 0.00000 -0.00002 -0.00003 -0.00004 1.92400 A95 1.90066 0.00000 0.00002 -0.00001 0.00000 1.90066 A96 1.87792 0.00000 0.00000 0.00000 0.00000 1.87793 A97 1.96162 0.00000 0.00000 -0.00001 -0.00001 1.96161 A98 1.89820 0.00000 0.00000 0.00001 0.00001 1.89821 A99 1.88421 0.00000 -0.00001 0.00001 0.00000 1.88421 A100 1.94017 0.00000 -0.00001 0.00001 0.00000 1.94017 A101 1.91920 0.00000 0.00001 -0.00001 0.00000 1.91920 A102 1.91266 0.00000 -0.00001 0.00001 0.00000 1.91266 A103 1.91116 0.00000 0.00001 -0.00002 -0.00002 1.91115 A104 1.90500 0.00000 0.00000 0.00002 0.00001 1.90501 A105 1.95936 0.00000 0.00000 0.00000 0.00000 1.95936 A106 1.85515 0.00000 0.00000 0.00000 0.00000 1.85515 A107 1.88401 0.00000 -0.00001 0.00002 0.00001 1.88403 A108 1.92700 0.00000 0.00000 0.00002 0.00002 1.92701 A109 1.92635 0.00000 0.00000 -0.00002 -0.00002 1.92633 A110 1.91643 0.00000 0.00000 0.00000 -0.00001 1.91642 A111 1.89798 0.00000 0.00000 -0.00001 0.00000 1.89797 A112 1.91167 0.00000 0.00001 0.00000 0.00000 1.91167 A113 1.95220 0.00000 0.00000 0.00000 0.00000 1.95220 A114 2.04794 0.00000 0.00001 -0.00001 0.00000 2.04794 A115 1.86472 0.00000 0.00000 -0.00001 0.00000 1.86472 A116 1.87383 0.00000 -0.00001 -0.00001 -0.00002 1.87382 A117 1.98313 0.00000 -0.00002 -0.00001 -0.00002 1.98311 A118 2.11441 0.00000 0.00001 0.00001 0.00002 2.11443 A119 2.18562 0.00000 0.00001 0.00000 0.00001 2.18563 A120 2.02119 0.00000 -0.00001 0.00001 0.00000 2.02119 A121 1.92589 0.00000 0.00001 0.00001 0.00002 1.92591 A122 1.90324 0.00000 0.00000 0.00000 0.00001 1.90324 A123 1.83491 0.00000 0.00000 0.00000 0.00000 1.83491 A124 1.92387 0.00000 -0.00001 0.00000 -0.00002 1.92386 A125 1.93680 0.00000 0.00000 -0.00001 0.00000 1.93679 A126 1.93716 0.00000 0.00000 0.00000 0.00000 1.93715 A127 1.88465 0.00000 0.00001 0.00002 0.00002 1.88467 A128 1.97779 0.00000 0.00000 -0.00001 -0.00001 1.97778 A129 1.97410 0.00000 0.00000 0.00000 -0.00001 1.97409 A130 1.83164 0.00000 0.00000 0.00001 0.00001 1.83166 A131 1.86295 0.00000 0.00000 0.00000 0.00000 1.86295 A132 1.92293 0.00000 0.00000 -0.00001 -0.00001 1.92291 A133 1.92220 0.00000 0.00000 -0.00001 -0.00001 1.92219 A134 1.90509 0.00000 0.00000 0.00001 0.00001 1.90510 A135 1.97505 0.00000 0.00000 0.00000 0.00000 1.97505 A136 1.88178 0.00000 0.00000 -0.00002 -0.00002 1.88176 A137 1.88794 0.00000 0.00002 0.00001 0.00003 1.88797 A138 1.88930 0.00000 -0.00002 0.00001 -0.00001 1.88929 A139 1.94632 0.00000 0.00001 0.00000 0.00001 1.94633 A140 1.88935 0.00000 0.00000 0.00001 0.00001 1.88935 A141 1.87196 0.00000 0.00001 -0.00001 0.00000 1.87197 A142 1.90502 0.00000 0.00000 0.00000 0.00000 1.90502 A143 1.92965 0.00000 0.00001 -0.00001 -0.00001 1.92964 A144 1.92099 0.00000 -0.00002 0.00001 -0.00001 1.92098 A145 1.93410 0.00000 0.00001 -0.00001 0.00000 1.93410 A146 1.86435 0.00000 0.00001 0.00002 0.00002 1.86437 A147 1.94368 0.00000 0.00001 -0.00001 -0.00001 1.94368 A148 1.87103 0.00000 0.00000 0.00002 0.00002 1.87105 A149 1.99523 0.00000 -0.00001 -0.00002 -0.00003 1.99519 A150 1.84704 0.00000 -0.00001 0.00001 0.00000 1.84704 A151 1.89611 0.00000 -0.00001 -0.00001 -0.00002 1.89609 A152 1.94663 0.00000 0.00000 -0.00004 -0.00004 1.94659 A153 1.90379 0.00000 0.00001 0.00001 0.00003 1.90382 A154 1.89174 0.00000 0.00001 0.00002 0.00003 1.89176 A155 1.90854 0.00000 0.00000 0.00001 0.00002 1.90855 A156 1.91662 0.00000 -0.00001 0.00000 -0.00001 1.91661 A157 1.98181 0.00000 0.00001 0.00000 0.00002 1.98182 A158 1.86241 0.00000 0.00001 -0.00004 -0.00003 1.86238 A159 1.87486 0.00000 0.00003 -0.00001 0.00002 1.87488 A160 1.88919 0.00000 0.00000 0.00003 0.00003 1.88922 A161 1.97790 0.00000 0.00000 -0.00001 -0.00001 1.97789 A162 2.15970 0.00000 0.00001 0.00001 0.00002 2.15972 A163 2.14521 0.00000 -0.00001 0.00000 -0.00001 2.14520 A164 1.86263 0.00000 -0.00001 0.00002 0.00000 1.86263 D1 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D2 -3.10578 0.00000 0.00000 0.00000 0.00000 -3.10578 D3 3.08057 0.00000 0.00000 -0.00001 -0.00001 3.08056 D4 -0.02779 0.00000 -0.00001 -0.00001 -0.00002 -0.02781 D5 -0.31019 0.00000 -0.00002 -0.00001 -0.00003 -0.31021 D6 2.89228 0.00000 -0.00001 -0.00001 -0.00002 2.89226 D7 2.63409 0.00000 0.00011 0.00016 0.00028 2.63437 D8 -0.52024 0.00000 0.00002 0.00012 0.00014 -0.52010 D9 -0.56639 0.00000 0.00011 0.00016 0.00026 -0.56613 D10 2.56246 0.00000 0.00002 0.00011 0.00013 2.56259 D11 0.94560 0.00000 -0.00001 0.00000 -0.00001 0.94559 D12 -1.11343 0.00000 -0.00001 0.00001 0.00000 -1.11343 D13 3.11055 0.00000 -0.00001 0.00000 -0.00001 3.11054 D14 -1.11104 0.00000 -0.00001 0.00000 -0.00001 -1.11105 D15 3.11312 0.00000 -0.00001 0.00001 -0.00001 3.11311 D16 1.05391 0.00000 -0.00002 0.00000 -0.00002 1.05389 D17 3.12892 0.00000 -0.00001 0.00002 0.00001 3.12892 D18 1.06989 0.00000 -0.00001 0.00002 0.00001 1.06990 D19 -0.98932 0.00000 -0.00001 0.00001 0.00000 -0.98932 D20 0.86403 0.00000 0.00002 0.00001 0.00003 0.86406 D21 -1.22345 0.00000 0.00002 0.00000 0.00002 -1.22342 D22 2.94452 0.00000 0.00001 0.00000 0.00002 2.94454 D23 -2.81179 0.00000 -0.00003 -0.00001 -0.00005 -2.81183 D24 -0.65053 0.00000 -0.00004 0.00000 -0.00003 -0.65056 D25 1.40825 0.00000 -0.00002 0.00000 -0.00003 1.40822 D26 0.80352 0.00000 0.00000 -0.00002 -0.00001 0.80350 D27 2.88554 0.00000 0.00000 -0.00001 -0.00001 2.88553 D28 -1.33394 0.00000 0.00001 -0.00001 0.00000 -1.33394 D29 2.85932 0.00000 0.00000 -0.00002 -0.00002 2.85930 D30 -1.34185 0.00000 0.00000 -0.00002 -0.00001 -1.34186 D31 0.72186 0.00000 0.00001 -0.00001 -0.00001 0.72186 D32 -1.36729 0.00000 0.00001 -0.00002 0.00000 -1.36729 D33 0.71473 0.00000 0.00001 -0.00001 0.00000 0.71474 D34 2.77844 0.00000 0.00002 -0.00001 0.00001 2.77845 D35 -0.88827 0.00000 0.00009 0.00024 0.00033 -0.88794 D36 1.24226 0.00000 0.00008 0.00024 0.00032 1.24258 D37 -2.96431 0.00000 0.00008 0.00024 0.00033 -2.96399 D38 -0.27426 0.00000 0.00000 0.00002 0.00002 -0.27424 D39 2.83329 0.00000 0.00001 0.00002 0.00003 2.83332 D40 -2.33326 0.00000 0.00000 0.00001 0.00001 -2.33325 D41 0.77429 0.00000 0.00000 0.00001 0.00001 0.77431 D42 1.79932 0.00000 0.00000 0.00001 0.00001 1.79933 D43 -1.37631 0.00000 0.00000 0.00001 0.00001 -1.37630 D44 2.87710 0.00000 0.00004 0.00003 0.00007 2.87717 D45 0.76564 0.00000 0.00004 0.00003 0.00007 0.76571 D46 -1.37691 0.00000 0.00005 0.00003 0.00007 -1.37684 D47 2.09237 0.00000 0.00002 0.00005 0.00007 2.09244 D48 -2.10434 0.00000 0.00003 0.00005 0.00008 -2.10426 D49 -0.00866 0.00000 0.00002 0.00006 0.00008 -0.00858 D50 -0.34009 0.00000 -0.00019 -0.00032 -0.00051 -0.34059 D51 2.81418 0.00000 -0.00010 -0.00027 -0.00037 2.81381 D52 -0.58866 0.00000 0.00012 0.00037 0.00048 -0.58818 D53 1.56079 0.00000 0.00012 0.00036 0.00047 1.56127 D54 -2.64561 0.00000 0.00011 0.00036 0.00047 -2.64514 D55 -3.10742 0.00000 0.00001 0.00001 0.00003 -3.10739 D56 1.11081 0.00000 0.00001 0.00000 0.00001 1.11082 D57 -1.00317 0.00000 0.00001 0.00000 0.00000 -1.00316 D58 1.07528 0.00000 0.00000 0.00001 0.00001 1.07529 D59 -0.98968 0.00000 -0.00001 0.00000 -0.00001 -0.98969 D60 -3.10366 0.00000 0.00000 -0.00001 -0.00001 -3.10367 D61 -1.06623 0.00000 0.00001 0.00002 0.00002 -1.06620 D62 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D63 1.03802 0.00000 0.00000 0.00000 0.00000 1.03802 D64 1.05154 0.00000 -0.00001 -0.00003 -0.00004 1.05150 D65 -1.04185 0.00000 -0.00002 -0.00003 -0.00005 -1.04191 D66 -3.06792 0.00000 -0.00002 -0.00003 -0.00005 -3.06797 D67 2.70966 0.00000 -0.00004 0.00015 0.00011 2.70977 D68 -0.49246 0.00000 0.00006 0.00009 0.00015 -0.49231 D69 -1.50780 0.00000 -0.00004 0.00016 0.00012 -1.50768 D70 1.57327 0.00000 0.00006 0.00010 0.00015 1.57342 D71 0.55154 0.00000 -0.00004 0.00016 0.00012 0.55166 D72 -2.65058 0.00000 0.00006 0.00010 0.00016 -2.65042 D73 2.97628 0.00000 -0.00006 -0.00002 -0.00008 2.97620 D74 0.93252 0.00000 -0.00006 -0.00003 -0.00009 0.93242 D75 -1.18641 0.00000 -0.00006 -0.00003 -0.00009 -1.18650 D76 0.94727 0.00000 -0.00004 0.00000 -0.00004 0.94723 D77 -1.09650 0.00000 -0.00004 -0.00001 -0.00005 -1.09655 D78 3.06776 0.00000 -0.00004 0.00000 -0.00005 3.06771 D79 -1.21450 0.00000 -0.00006 -0.00004 -0.00010 -1.21460 D80 3.02492 0.00000 -0.00007 -0.00004 -0.00011 3.02481 D81 0.90600 0.00000 -0.00007 -0.00004 -0.00011 0.90589 D82 -1.02927 0.00000 0.00003 0.00003 0.00005 -1.02922 D83 -3.11845 0.00000 0.00004 0.00006 0.00010 -3.11835 D84 1.09151 0.00000 0.00005 0.00005 0.00010 1.09161 D85 -2.77363 0.00000 0.00004 0.00002 0.00006 -2.77357 D86 -0.67328 0.00000 0.00004 -0.00001 0.00003 -0.67326 D87 1.34687 0.00000 0.00001 0.00000 0.00001 1.34688 D88 -0.89755 0.00000 0.00002 -0.00003 -0.00001 -0.89755 D89 1.16974 0.00000 0.00003 -0.00004 -0.00001 1.16973 D90 -3.07874 0.00000 0.00003 -0.00004 -0.00002 -3.07876 D91 1.12515 0.00000 0.00004 -0.00002 0.00001 1.12517 D92 -3.09074 0.00000 0.00004 -0.00003 0.00001 -3.09073 D93 -1.05604 0.00000 0.00004 -0.00004 0.00000 -1.05604 D94 -3.05351 0.00000 0.00003 -0.00002 0.00001 -3.05351 D95 -0.98622 0.00000 0.00003 -0.00003 0.00000 -0.98622 D96 1.04847 0.00000 0.00003 -0.00003 0.00000 1.04847 D97 0.58302 0.00000 0.00009 -0.00002 0.00007 0.58308 D98 2.71831 0.00000 0.00008 -0.00003 0.00005 2.71837 D99 -1.48925 0.00000 0.00008 -0.00002 0.00005 -1.48919 D100 -1.15083 0.00000 0.00000 0.00004 0.00004 -1.15079 D101 0.92468 0.00000 0.00000 0.00003 0.00004 0.92471 D102 3.03609 0.00000 0.00001 0.00004 0.00004 3.03613 D103 3.07638 0.00000 0.00000 0.00004 0.00004 3.07642 D104 -1.13130 0.00000 0.00001 0.00003 0.00004 -1.13126 D105 0.98011 0.00000 0.00001 0.00004 0.00005 0.98016 D106 1.04268 0.00000 -0.00001 0.00004 0.00004 1.04271 D107 3.11818 0.00000 0.00000 0.00004 0.00004 3.11822 D108 -1.05359 0.00000 0.00000 0.00004 0.00004 -1.05355 D109 1.36406 0.00000 0.00005 0.00007 0.00013 1.36419 D110 -0.80080 0.00000 0.00005 0.00008 0.00013 -0.80068 D111 -2.86519 0.00000 0.00005 0.00008 0.00012 -2.86506 D112 2.31247 0.00000 0.00001 0.00003 0.00004 2.31251 D113 -1.87577 0.00000 0.00000 0.00005 0.00005 -1.87572 D114 0.24032 0.00000 0.00001 0.00004 0.00005 0.24036 D115 3.10169 0.00000 0.00005 -0.00003 0.00003 3.10172 D116 0.02168 0.00000 -0.00005 0.00003 -0.00001 0.02167 D117 -1.07012 0.00000 -0.00002 -0.00005 -0.00008 -1.07020 D118 1.03719 0.00000 -0.00002 -0.00005 -0.00007 1.03712 D119 3.12451 0.00000 -0.00002 -0.00005 -0.00007 3.12444 D120 -2.61202 0.00000 -0.00004 0.00003 -0.00001 -2.61203 D121 1.56958 0.00000 -0.00003 0.00000 -0.00004 1.56954 D122 -0.52186 0.00000 -0.00004 0.00001 -0.00003 -0.52189 D123 1.58132 0.00000 -0.00006 0.00006 0.00000 1.58132 D124 -0.52026 0.00000 -0.00005 0.00003 -0.00003 -0.52029 D125 -2.61170 0.00000 -0.00006 0.00004 -0.00002 -2.61172 D126 -0.55381 0.00000 -0.00003 0.00004 0.00000 -0.55380 D127 -2.65539 0.00000 -0.00003 0.00001 -0.00002 -2.65541 D128 1.53635 0.00000 -0.00003 0.00002 -0.00002 1.53634 D129 1.25224 0.00000 0.00003 -0.00001 0.00002 1.25226 D130 -0.83165 0.00000 0.00001 0.00001 0.00002 -0.83163 D131 -2.91368 0.00000 0.00000 0.00001 0.00001 -2.91368 D132 2.11471 0.00000 0.00002 -0.00012 -0.00009 2.11461 D133 -1.02046 0.00000 0.00002 -0.00006 -0.00005 -1.02050 D134 -2.10076 0.00000 0.00003 -0.00012 -0.00009 -2.10085 D135 1.04726 0.00000 0.00002 -0.00006 -0.00004 1.04722 D136 -0.00389 0.00000 0.00004 -0.00012 -0.00008 -0.00397 D137 -3.13905 0.00000 0.00003 -0.00007 -0.00003 -3.13908 D138 1.59723 0.00000 0.00000 0.00004 0.00004 1.59728 D139 -0.45741 0.00000 -0.00001 0.00003 0.00003 -0.45738 D140 -2.59902 0.00000 0.00000 0.00003 0.00003 -2.59899 D141 -0.42991 0.00000 0.00000 0.00000 0.00000 -0.42990 D142 -2.48455 0.00000 -0.00001 -0.00001 -0.00002 -2.48456 D143 1.65702 0.00000 0.00000 -0.00001 -0.00001 1.65702 D144 -2.55928 0.00000 0.00002 0.00003 0.00005 -2.55922 D145 1.66927 0.00000 0.00001 0.00002 0.00004 1.66930 D146 -0.47235 0.00000 0.00002 0.00002 0.00004 -0.47230 D147 -0.71877 0.00000 0.00000 -0.00002 -0.00001 -0.71878 D148 -2.81529 0.00000 0.00000 -0.00004 -0.00004 -2.81533 D149 1.39265 0.00000 -0.00001 -0.00003 -0.00004 1.39261 D150 -2.43887 0.00000 0.00001 0.00009 0.00010 -2.43877 D151 -0.31025 0.00000 0.00003 0.00008 0.00011 -0.31014 D152 1.69418 0.00000 0.00003 0.00010 0.00012 1.69430 D153 1.08142 0.00000 -0.00004 0.00002 -0.00002 1.08140 D154 -3.10775 0.00000 -0.00004 0.00004 0.00000 -3.10775 D155 -1.07923 0.00000 -0.00004 0.00003 -0.00001 -1.07924 D156 3.12319 0.00000 -0.00003 0.00002 -0.00001 3.12319 D157 -1.06598 0.00000 -0.00003 0.00004 0.00001 -1.06597 D158 0.96254 0.00000 -0.00003 0.00003 0.00000 0.96255 D159 -1.05299 0.00000 -0.00004 0.00004 0.00000 -1.05299 D160 1.04103 0.00000 -0.00004 0.00006 0.00001 1.04104 D161 3.06955 0.00000 -0.00004 0.00005 0.00001 3.06956 D162 1.09727 0.00000 0.00007 0.00013 0.00020 1.09747 D163 -3.08943 0.00000 0.00009 0.00010 0.00019 -3.08924 D164 -1.00887 0.00000 0.00008 0.00013 0.00020 -1.00867 D165 -2.65919 0.00000 0.00008 -0.00007 0.00001 -2.65918 D166 -0.58386 0.00000 0.00006 -0.00003 0.00003 -0.58383 D167 1.49921 0.00000 0.00007 -0.00005 0.00002 1.49923 D168 1.52534 0.00000 0.00009 -0.00009 0.00000 1.52533 D169 -2.68252 0.00000 0.00007 -0.00005 0.00002 -2.68250 D170 -0.59945 0.00000 0.00008 -0.00007 0.00001 -0.59944 D171 -0.52687 0.00000 0.00009 -0.00010 -0.00001 -0.52688 D172 1.54846 0.00000 0.00008 -0.00006 0.00001 1.54847 D173 -2.65166 0.00000 0.00008 -0.00008 0.00000 -2.65166 D174 1.50826 0.00000 0.00001 -0.00003 -0.00002 1.50824 D175 -0.62862 0.00000 -0.00001 -0.00001 -0.00001 -0.62863 D176 -2.71026 0.00000 0.00000 -0.00003 -0.00003 -2.71029 D177 2.72728 0.00000 -0.00001 -0.00011 -0.00012 2.72716 D178 -1.47188 0.00000 -0.00002 -0.00011 -0.00012 -1.47200 D179 0.64819 0.00000 -0.00002 -0.00012 -0.00014 0.64805 D180 -3.02826 0.00000 0.00004 0.00002 0.00006 -3.02819 D181 0.10660 0.00000 0.00005 -0.00004 0.00001 0.10661 D182 -0.97705 0.00000 0.00004 0.00005 0.00010 -0.97696 D183 1.13847 0.00000 0.00003 0.00006 0.00009 1.13855 D184 -3.06647 0.00000 0.00003 0.00006 0.00009 -3.06638 D185 -2.57414 0.00000 0.00001 0.00006 0.00007 -2.57407 D186 1.59100 0.00000 0.00002 0.00009 0.00011 1.59111 D187 -0.49803 0.00000 0.00002 0.00008 0.00010 -0.49793 D188 1.68802 0.00000 0.00001 0.00004 0.00004 1.68806 D189 -0.43002 0.00000 0.00001 0.00007 0.00009 -0.42994 D190 -2.51905 0.00000 0.00002 0.00005 0.00007 -2.51898 D191 -0.51665 0.00000 0.00001 0.00006 0.00008 -0.51657 D192 -2.63469 0.00000 0.00002 0.00010 0.00012 -2.63457 D193 1.55947 0.00000 0.00002 0.00008 0.00011 1.55957 D194 -0.68294 0.00000 0.00000 -0.00006 -0.00006 -0.68300 D195 -2.73513 0.00000 -0.00001 -0.00008 -0.00009 -2.73522 D196 1.54859 0.00000 -0.00001 -0.00008 -0.00009 1.54850 D197 2.46488 0.00000 0.00000 0.00005 0.00005 2.46493 D198 -0.70575 0.00000 0.00001 0.00005 0.00007 -0.70568 D199 -1.74818 0.00000 0.00001 0.00006 0.00007 -1.74811 D200 1.36438 0.00000 0.00002 0.00007 0.00009 1.36447 D201 0.23132 0.00000 0.00001 0.00007 0.00008 0.23140 D202 -2.93930 0.00000 0.00002 0.00008 0.00010 -2.93920 D203 1.59709 0.00000 0.00001 0.00007 0.00008 1.59718 D204 -0.49881 0.00000 0.00001 0.00006 0.00007 -0.49873 D205 -2.57108 0.00000 0.00003 0.00005 0.00008 -2.57099 D206 -0.46565 0.00000 0.00002 0.00009 0.00011 -0.46555 D207 -2.56155 0.00000 0.00002 0.00008 0.00010 -2.56146 D208 1.64936 0.00000 0.00004 0.00007 0.00011 1.64947 D209 -2.57065 0.00000 0.00003 0.00008 0.00011 -2.57054 D210 1.61664 0.00000 0.00004 0.00006 0.00010 1.61674 D211 -0.45563 0.00000 0.00005 0.00005 0.00011 -0.45552 D212 1.17614 0.00000 -0.00002 -0.00003 -0.00005 1.17610 D213 -0.91177 0.00000 -0.00002 -0.00002 -0.00003 -0.91180 D214 -2.95034 0.00000 -0.00002 -0.00002 -0.00005 -2.95039 D215 0.56768 0.00000 -0.00006 -0.00020 -0.00026 0.56742 D216 2.70234 0.00000 -0.00005 -0.00020 -0.00025 2.70209 D217 -1.54626 -0.00001 -0.00005 -0.00021 -0.00027 -1.54652 D218 -0.60032 0.00000 0.00000 -0.00006 -0.00006 -0.60038 D219 1.43216 0.00000 0.00001 -0.00003 -0.00003 1.43214 D220 -2.84214 0.00000 0.00000 -0.00002 -0.00002 -2.84215 D221 1.48632 0.00000 0.00000 -0.00005 -0.00005 1.48627 D222 -2.76438 0.00000 0.00000 -0.00001 -0.00001 -2.76439 D223 -0.75550 0.00000 0.00000 0.00000 0.00000 -0.75550 D224 -2.68140 0.00000 -0.00002 -0.00004 -0.00007 -2.68146 D225 -0.64892 0.00000 -0.00002 -0.00001 -0.00003 -0.64894 D226 1.35997 0.00000 -0.00002 0.00000 -0.00002 1.35995 D227 -3.00372 0.00000 -0.00007 0.00001 -0.00006 -3.00378 D228 -0.87823 0.00000 -0.00005 0.00000 -0.00005 -0.87828 D229 1.22775 0.00000 -0.00006 0.00000 -0.00006 1.22769 D230 -1.01558 0.00000 -0.00001 0.00001 0.00001 -1.01558 D231 1.07104 0.00000 -0.00002 -0.00001 -0.00003 1.07101 D232 -3.12819 0.00000 -0.00002 0.00002 0.00000 -3.12819 D233 -3.04393 0.00000 -0.00002 -0.00002 -0.00003 -3.04397 D234 -0.95731 0.00000 -0.00003 -0.00004 -0.00007 -0.95738 D235 1.12664 0.00000 -0.00003 -0.00001 -0.00004 1.12661 D236 1.19808 0.00000 0.00000 -0.00003 -0.00002 1.19805 D237 -2.99849 0.00000 -0.00001 -0.00005 -0.00006 -2.99854 D238 -0.91453 0.00000 -0.00001 -0.00002 -0.00003 -0.91456 D239 1.10067 0.00000 0.00008 0.00003 0.00012 1.10079 D240 -1.10803 0.00000 0.00007 0.00007 0.00014 -1.10788 D241 3.12023 0.00000 0.00009 0.00005 0.00014 3.12037 D242 -0.01659 0.00000 -0.00001 -0.00002 -0.00003 -0.01662 D243 -3.12942 0.00000 -0.00002 -0.00003 -0.00005 -3.12947 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000942 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-1.318423D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3435 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3712 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5098 -DE/DX = 0.0 ! ! R4 R(2,3) 1.529 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0954 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4667 -DE/DX = 0.0 ! ! R7 R(2,11) 1.3805 -DE/DX = 0.0 ! ! R8 R(3,4) 1.539 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0926 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4135 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5054 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0998 -DE/DX = 0.0 ! ! R13 R(4,14) 1.4336 -DE/DX = 0.0 ! ! R14 R(5,8) 1.085 -DE/DX = 0.0 ! ! R15 R(11,27) 1.4414 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9712 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9701 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3451 -DE/DX = 0.0 ! ! R19 R(16,18) 1.211 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4413 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0942 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0911 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0919 -DE/DX = 0.0 ! ! R24 R(23,27) 1.5322 -DE/DX = 0.0 ! ! R25 R(23,28) 1.1013 -DE/DX = 0.0 ! ! R26 R(23,33) 1.4273 -DE/DX = 0.0 ! ! R27 R(23,39) 1.524 -DE/DX = 0.0 ! ! R28 R(24,25) 1.5427 -DE/DX = 0.0 ! ! R29 R(24,32) 1.0972 -DE/DX = 0.0 ! ! R30 R(24,33) 1.4101 -DE/DX = 0.0 ! ! R31 R(24,34) 1.412 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5374 -DE/DX = 0.0 ! ! R33 R(25,29) 1.1004 -DE/DX = 0.0 ! ! R34 R(25,35) 1.416 -DE/DX = 0.0 ! ! R35 R(26,27) 1.5399 -DE/DX = 0.0 ! ! R36 R(26,30) 1.0952 -DE/DX = 0.0 ! ! R37 R(26,37) 1.4135 -DE/DX = 0.0 ! ! R38 R(27,31) 1.0943 -DE/DX = 0.0 ! ! R39 R(34,50) 1.4246 -DE/DX = 0.0 ! ! R40 R(35,36) 0.9734 -DE/DX = 0.0 ! ! R41 R(37,38) 0.9737 -DE/DX = 0.0 ! ! R42 R(39,40) 1.3372 -DE/DX = 0.0 ! ! R43 R(39,41) 1.2148 -DE/DX = 0.0 ! ! R44 R(40,42) 1.4407 -DE/DX = 0.0 ! ! R45 R(42,43) 1.0929 -DE/DX = 0.0 ! ! R46 R(42,44) 1.0926 -DE/DX = 0.0 ! ! R47 R(42,45) 1.0897 -DE/DX = 0.0 ! ! R48 R(46,50) 1.55 -DE/DX = 0.0 ! ! R49 R(46,51) 1.0952 -DE/DX = 0.0 ! ! R50 R(46,56) 1.4358 -DE/DX = 0.0 ! ! R51 R(46,62) 1.5219 -DE/DX = 0.0 ! ! R52 R(47,48) 1.5542 -DE/DX = 0.0 ! ! R53 R(47,55) 1.0931 -DE/DX = 0.0 ! ! R54 R(47,56) 1.4317 -DE/DX = 0.0 ! ! R55 R(47,57) 1.4032 -DE/DX = 0.0 ! ! R56 R(48,49) 1.5357 -DE/DX = 0.0 ! ! R57 R(48,52) 1.0983 -DE/DX = 0.0 ! ! R58 R(48,58) 1.4129 -DE/DX = 0.0 ! ! R59 R(49,50) 1.5549 -DE/DX = 0.0 ! ! R60 R(49,53) 1.0927 -DE/DX = 0.0 ! ! R61 R(49,60) 1.4248 -DE/DX = 0.0 ! ! R62 R(50,54) 1.0937 -DE/DX = 0.0 ! ! R63 R(57,73) 1.4294 -DE/DX = 0.0 ! ! R64 R(58,59) 0.9746 -DE/DX = 0.0 ! ! R65 R(60,61) 0.9713 -DE/DX = 0.0 ! ! R66 R(62,63) 1.3309 -DE/DX = 0.0 ! ! R67 R(62,64) 1.2171 -DE/DX = 0.0 ! ! R68 R(63,65) 1.4483 -DE/DX = 0.0 ! ! R69 R(65,66) 1.092 -DE/DX = 0.0 ! ! R70 R(65,67) 1.0922 -DE/DX = 0.0 ! ! R71 R(65,68) 1.0895 -DE/DX = 0.0 ! ! R72 R(69,73) 1.547 -DE/DX = 0.0 ! ! R73 R(69,74) 1.0962 -DE/DX = 0.0 ! ! R74 R(69,79) 1.4303 -DE/DX = 0.0 ! ! R75 R(69,86) 1.5467 -DE/DX = 0.0 ! ! R76 R(70,71) 1.5441 -DE/DX = 0.0 ! ! R77 R(70,78) 1.0962 -DE/DX = 0.0 ! ! R78 R(70,79) 1.4581 -DE/DX = 0.0 ! ! R79 R(70,80) 1.372 -DE/DX = 0.0 ! ! R80 R(71,72) 1.5395 -DE/DX = 0.0 ! ! R81 R(71,75) 1.0995 -DE/DX = 0.0 ! ! R82 R(71,82) 1.4223 -DE/DX = 0.0 ! ! R83 R(72,73) 1.5353 -DE/DX = 0.0 ! ! R84 R(72,76) 1.096 -DE/DX = 0.0 ! ! R85 R(72,84) 1.4149 -DE/DX = 0.0 ! ! R86 R(73,77) 1.096 -DE/DX = 0.0 ! ! R87 R(80,81) 0.9758 -DE/DX = 0.0 ! ! R88 R(82,83) 0.9708 -DE/DX = 0.0 ! ! R89 R(84,85) 0.9791 -DE/DX = 0.0 ! ! R90 R(86,87) 1.3385 -DE/DX = 0.0 ! ! R91 R(86,88) 1.2103 -DE/DX = 0.0 ! ! R92 R(87,89) 0.9835 -DE/DX = 0.0 ! ! A1 A(5,1,10) 123.5492 -DE/DX = 0.0 ! ! A2 A(5,1,16) 120.5239 -DE/DX = 0.0 ! ! A3 A(10,1,16) 115.8344 -DE/DX = 0.0 ! ! A4 A(3,2,9) 110.3891 -DE/DX = 0.0 ! ! A5 A(3,2,10) 108.8143 -DE/DX = 0.0 ! ! A6 A(3,2,11) 110.3445 -DE/DX = 0.0 ! ! A7 A(9,2,10) 107.575 -DE/DX = 0.0 ! ! A8 A(9,2,11) 112.5923 -DE/DX = 0.0 ! ! A9 A(10,2,11) 106.9625 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.3113 -DE/DX = 0.0 ! ! A11 A(2,3,6) 108.5214 -DE/DX = 0.0 ! ! A12 A(2,3,12) 112.3854 -DE/DX = 0.0 ! ! A13 A(4,3,6) 108.8107 -DE/DX = 0.0 ! ! A14 A(4,3,12) 111.8244 -DE/DX = 0.0 ! ! A15 A(6,3,12) 106.8829 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.2624 -DE/DX = 0.0 ! ! A17 A(3,4,7) 107.3867 -DE/DX = 0.0 ! ! A18 A(3,4,14) 106.5098 -DE/DX = 0.0 ! ! A19 A(5,4,7) 109.5429 -DE/DX = 0.0 ! ! A20 A(5,4,14) 112.6075 -DE/DX = 0.0 ! ! A21 A(7,4,14) 110.3673 -DE/DX = 0.0 ! ! A22 A(1,5,4) 122.1398 -DE/DX = 0.0 ! ! A23 A(1,5,8) 117.6743 -DE/DX = 0.0 ! ! A24 A(4,5,8) 120.1585 -DE/DX = 0.0 ! ! A25 A(1,10,2) 115.4335 -DE/DX = 0.0 ! ! A26 A(2,11,27) 117.9928 -DE/DX = 0.0 ! ! A27 A(3,12,13) 107.9137 -DE/DX = 0.0 ! ! A28 A(4,14,15) 108.1327 -DE/DX = 0.0 ! ! A29 A(1,16,17) 120.01 -DE/DX = 0.0 ! ! A30 A(1,16,18) 120.2452 -DE/DX = 0.0 ! ! A31 A(17,16,18) 119.7408 -DE/DX = 0.0 ! ! A32 A(16,17,19) 123.6324 -DE/DX = 0.0 ! ! A33 A(17,19,20) 111.3173 -DE/DX = 0.0 ! ! A34 A(17,19,21) 110.8001 -DE/DX = 0.0 ! ! A35 A(17,19,22) 104.8223 -DE/DX = 0.0 ! ! A36 A(20,19,21) 110.3153 -DE/DX = 0.0 ! ! A37 A(20,19,22) 109.1338 -DE/DX = 0.0 ! ! A38 A(21,19,22) 110.3135 -DE/DX = 0.0 ! ! A39 A(27,23,28) 108.6361 -DE/DX = 0.0 ! ! A40 A(27,23,33) 111.1907 -DE/DX = 0.0 ! ! A41 A(27,23,39) 111.7371 -DE/DX = 0.0 ! ! A42 A(28,23,33) 109.323 -DE/DX = 0.0 ! ! A43 A(28,23,39) 106.2952 -DE/DX = 0.0 ! ! A44 A(33,23,39) 109.5125 -DE/DX = 0.0 ! ! A45 A(25,24,32) 110.423 -DE/DX = 0.0 ! ! A46 A(25,24,33) 112.1321 -DE/DX = 0.0 ! ! A47 A(25,24,34) 107.9002 -DE/DX = 0.0 ! ! A48 A(32,24,33) 104.6279 -DE/DX = 0.0 ! ! A49 A(32,24,34) 109.7002 -DE/DX = 0.0 ! ! A50 A(33,24,34) 112.0448 -DE/DX = 0.0 ! ! A51 A(24,25,26) 110.2851 -DE/DX = 0.0 ! ! A52 A(24,25,29) 106.2946 -DE/DX = 0.0 ! ! A53 A(24,25,35) 112.256 -DE/DX = 0.0 ! ! A54 A(26,25,29) 108.2307 -DE/DX = 0.0 ! ! A55 A(26,25,35) 108.7968 -DE/DX = 0.0 ! ! A56 A(29,25,35) 110.8935 -DE/DX = 0.0 ! ! A57 A(25,26,27) 109.7963 -DE/DX = 0.0 ! ! A58 A(25,26,30) 107.8076 -DE/DX = 0.0 ! ! A59 A(25,26,37) 112.7327 -DE/DX = 0.0 ! ! A60 A(27,26,30) 108.8534 -DE/DX = 0.0 ! ! A61 A(27,26,37) 111.503 -DE/DX = 0.0 ! ! A62 A(30,26,37) 105.9459 -DE/DX = 0.0 ! ! A63 A(11,27,23) 109.0255 -DE/DX = 0.0 ! ! A64 A(11,27,26) 108.0417 -DE/DX = 0.0 ! ! A65 A(11,27,31) 110.0278 -DE/DX = 0.0 ! ! A66 A(23,27,26) 110.0175 -DE/DX = 0.0 ! ! A67 A(23,27,31) 109.728 -DE/DX = 0.0 ! ! A68 A(26,27,31) 109.9736 -DE/DX = 0.0 ! ! A69 A(23,33,24) 113.0889 -DE/DX = 0.0 ! ! A70 A(24,34,50) 116.5411 -DE/DX = 0.0 ! ! A71 A(25,35,36) 109.1529 -DE/DX = 0.0 ! ! A72 A(26,37,38) 107.3809 -DE/DX = 0.0 ! ! A73 A(23,39,40) 112.5885 -DE/DX = 0.0 ! ! A74 A(23,39,41) 122.913 -DE/DX = 0.0 ! ! A75 A(40,39,41) 124.4 -DE/DX = 0.0 ! ! A76 A(39,40,42) 115.3181 -DE/DX = 0.0 ! ! A77 A(40,42,43) 110.3942 -DE/DX = 0.0 ! ! A78 A(40,42,44) 110.3525 -DE/DX = 0.0 ! ! A79 A(40,42,45) 105.3398 -DE/DX = 0.0 ! ! A80 A(43,42,44) 109.1472 -DE/DX = 0.0 ! ! A81 A(43,42,45) 110.8055 -DE/DX = 0.0 ! ! A82 A(44,42,45) 110.7643 -DE/DX = 0.0 ! ! A83 A(50,46,51) 108.8956 -DE/DX = 0.0 ! ! A84 A(50,46,56) 109.6591 -DE/DX = 0.0 ! ! A85 A(50,46,62) 109.5284 -DE/DX = 0.0 ! ! A86 A(51,46,56) 109.4518 -DE/DX = 0.0 ! ! A87 A(51,46,62) 108.021 -DE/DX = 0.0 ! ! A88 A(56,46,62) 111.2382 -DE/DX = 0.0 ! ! A89 A(48,47,55) 110.941 -DE/DX = 0.0 ! ! A90 A(48,47,56) 112.1994 -DE/DX = 0.0 ! ! A91 A(48,47,57) 108.4446 -DE/DX = 0.0 ! ! A92 A(55,47,56) 104.2418 -DE/DX = 0.0 ! ! A93 A(55,47,57) 110.7591 -DE/DX = 0.0 ! ! A94 A(56,47,57) 110.2395 -DE/DX = 0.0 ! ! A95 A(47,48,49) 108.8999 -DE/DX = 0.0 ! ! A96 A(47,48,52) 107.5971 -DE/DX = 0.0 ! ! A97 A(47,48,58) 112.3927 -DE/DX = 0.0 ! ! A98 A(49,48,52) 108.7587 -DE/DX = 0.0 ! ! A99 A(49,48,58) 107.9574 -DE/DX = 0.0 ! ! A100 A(52,48,58) 111.1635 -DE/DX = 0.0 ! ! A101 A(48,49,50) 109.962 -DE/DX = 0.0 ! ! A102 A(48,49,53) 109.5875 -DE/DX = 0.0 ! ! A103 A(48,49,60) 109.5017 -DE/DX = 0.0 ! ! A104 A(50,49,53) 109.1486 -DE/DX = 0.0 ! ! A105 A(50,49,60) 112.263 -DE/DX = 0.0 ! ! A106 A(53,49,60) 106.292 -DE/DX = 0.0 ! ! A107 A(34,50,46) 107.946 -DE/DX = 0.0 ! ! A108 A(34,50,49) 110.4088 -DE/DX = 0.0 ! ! A109 A(34,50,54) 110.3719 -DE/DX = 0.0 ! ! A110 A(46,50,49) 109.8034 -DE/DX = 0.0 ! ! A111 A(46,50,54) 108.746 -DE/DX = 0.0 ! ! A112 A(49,50,54) 109.5307 -DE/DX = 0.0 ! ! A113 A(46,56,47) 111.8527 -DE/DX = 0.0 ! ! A114 A(47,57,73) 117.3382 -DE/DX = 0.0 ! ! A115 A(48,58,59) 106.8406 -DE/DX = 0.0 ! ! A116 A(49,60,61) 107.3626 -DE/DX = 0.0 ! ! A117 A(46,62,63) 113.625 -DE/DX = 0.0 ! ! A118 A(46,62,64) 121.1469 -DE/DX = 0.0 ! ! A119 A(63,62,64) 125.227 -DE/DX = 0.0 ! ! A120 A(62,63,65) 115.8058 -DE/DX = 0.0 ! ! A121 A(63,65,66) 110.3454 -DE/DX = 0.0 ! ! A122 A(63,65,67) 109.0474 -DE/DX = 0.0 ! ! A123 A(63,65,68) 105.1326 -DE/DX = 0.0 ! ! A124 A(66,65,67) 110.2299 -DE/DX = 0.0 ! ! A125 A(66,65,68) 110.9702 -DE/DX = 0.0 ! ! A126 A(67,65,68) 110.991 -DE/DX = 0.0 ! ! A127 A(73,69,74) 107.9823 -DE/DX = 0.0 ! ! A128 A(73,69,79) 113.3188 -DE/DX = 0.0 ! ! A129 A(73,69,86) 113.1076 -DE/DX = 0.0 ! ! A130 A(74,69,79) 104.9453 -DE/DX = 0.0 ! ! A131 A(74,69,86) 106.739 -DE/DX = 0.0 ! ! A132 A(79,69,86) 110.1756 -DE/DX = 0.0 ! ! A133 A(71,70,78) 110.1337 -DE/DX = 0.0 ! ! A134 A(71,70,79) 109.1534 -DE/DX = 0.0 ! ! A135 A(71,70,80) 113.1619 -DE/DX = 0.0 ! ! A136 A(78,70,79) 107.8181 -DE/DX = 0.0 ! ! A137 A(78,70,80) 108.1712 -DE/DX = 0.0 ! ! A138 A(79,70,80) 108.2489 -DE/DX = 0.0 ! ! A139 A(70,71,72) 111.5161 -DE/DX = 0.0 ! ! A140 A(70,71,75) 108.2516 -DE/DX = 0.0 ! ! A141 A(70,71,82) 107.2556 -DE/DX = 0.0 ! ! A142 A(72,71,75) 109.1499 -DE/DX = 0.0 ! ! A143 A(72,71,82) 110.5605 -DE/DX = 0.0 ! ! A144 A(75,71,82) 110.0647 -DE/DX = 0.0 ! ! A145 A(71,72,73) 110.8155 -DE/DX = 0.0 ! ! A146 A(71,72,76) 106.8193 -DE/DX = 0.0 ! ! A147 A(71,72,84) 111.3648 -DE/DX = 0.0 ! ! A148 A(73,72,76) 107.2023 -DE/DX = 0.0 ! ! A149 A(73,72,84) 114.318 -DE/DX = 0.0 ! ! A150 A(76,72,84) 105.8278 -DE/DX = 0.0 ! ! A151 A(57,73,69) 108.6391 -DE/DX = 0.0 ! ! A152 A(57,73,72) 111.5337 -DE/DX = 0.0 ! ! A153 A(57,73,77) 109.0794 -DE/DX = 0.0 ! ! A154 A(69,73,72) 108.3885 -DE/DX = 0.0 ! ! A155 A(69,73,77) 109.351 -DE/DX = 0.0 ! ! A156 A(72,73,77) 109.8141 -DE/DX = 0.0 ! ! A157 A(69,79,70) 113.5492 -DE/DX = 0.0 ! ! A158 A(70,80,81) 106.7081 -DE/DX = 0.0 ! ! A159 A(71,82,83) 107.4216 -DE/DX = 0.0 ! ! A160 A(72,84,85) 108.2428 -DE/DX = 0.0 ! ! A161 A(69,86,87) 113.3252 -DE/DX = 0.0 ! ! A162 A(69,86,88) 123.7414 -DE/DX = 0.0 ! ! A163 A(87,86,88) 122.9114 -DE/DX = 0.0 ! ! A164 A(86,87,89) 106.7206 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) 0.1482 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) -177.9478 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) 176.5037 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) -1.5924 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) -17.7724 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) 165.7155 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) 150.9225 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) -29.8074 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) -32.4518 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) 146.8183 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 54.1786 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) -63.7947 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) 178.2214 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -63.6581 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) 178.3686 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) 60.3847 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 179.2736 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) 61.3003 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) -56.6836 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) 49.5052 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -70.0984 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) 168.7088 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) -161.1034 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) -37.2725 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) 80.6868 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 46.0381 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 165.3292 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -76.429 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 163.8268 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -76.8821 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) 41.3597 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -78.3398 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) 40.9513 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 159.1931 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) -50.8941 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 71.1763 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) -169.8426 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -15.7141 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) 162.3358 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -133.6862 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 44.3637 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 103.0932 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -78.8569 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) 164.8458 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) 43.8682 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) -78.8912 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) 119.8841 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) -120.5696 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) -0.4963 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) -19.4855 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) 161.2406 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) -33.728 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) 89.4269 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) -151.5824 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) -178.0418 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 63.6449 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -57.4772 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 61.6089 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -56.7044 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) -177.8264 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -61.0903 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) -179.4036 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 59.4743 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) 60.2487 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -59.6938 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) -175.7791 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) 155.2522 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) -28.2157 -DE/DX = 0.0 ! ! D69 D(28,23,39,40) -86.3906 -DE/DX = 0.0 ! ! D70 D(28,23,39,41) 90.1416 -DE/DX = 0.0 ! ! D71 D(33,23,39,40) 31.6007 -DE/DX = 0.0 ! ! D72 D(33,23,39,41) -151.8671 -DE/DX = 0.0 ! ! D73 D(32,24,25,26) 170.5285 -DE/DX = 0.0 ! ! D74 D(32,24,25,29) 53.4293 -DE/DX = 0.0 ! ! D75 D(32,24,25,35) -67.9761 -DE/DX = 0.0 ! ! D76 D(33,24,25,26) 54.2743 -DE/DX = 0.0 ! ! D77 D(33,24,25,29) -62.8249 -DE/DX = 0.0 ! ! D78 D(33,24,25,35) 175.7696 -DE/DX = 0.0 ! ! D79 D(34,24,25,26) -69.5856 -DE/DX = 0.0 ! ! D80 D(34,24,25,29) 173.3152 -DE/DX = 0.0 ! ! D81 D(34,24,25,35) 51.9098 -DE/DX = 0.0 ! ! D82 D(25,24,33,23) -58.9728 -DE/DX = 0.0 ! ! D83 D(32,24,33,23) -178.6739 -DE/DX = 0.0 ! ! D84 D(34,24,33,23) 62.5388 -DE/DX = 0.0 ! ! D85 D(25,24,34,50) -158.9173 -DE/DX = 0.0 ! ! D86 D(32,24,34,50) -38.5763 -DE/DX = 0.0 ! ! D87 D(33,24,34,50) 77.1701 -DE/DX = 0.0 ! ! D88 D(24,25,26,27) -51.4256 -DE/DX = 0.0 ! ! D89 D(24,25,26,30) 67.0214 -DE/DX = 0.0 ! ! D90 D(24,25,26,37) -176.399 -DE/DX = 0.0 ! ! D91 D(29,25,26,27) 64.4665 -DE/DX = 0.0 ! ! D92 D(29,25,26,30) -177.0864 -DE/DX = 0.0 ! ! D93 D(29,25,26,37) -60.5069 -DE/DX = 0.0 ! ! D94 D(35,25,26,27) -174.9534 -DE/DX = 0.0 ! ! D95 D(35,25,26,30) -56.5064 -DE/DX = 0.0 ! ! D96 D(35,25,26,37) 60.0732 -DE/DX = 0.0 ! ! D97 D(24,25,35,36) 33.4045 -DE/DX = 0.0 ! ! D98 D(26,25,35,36) 155.7478 -DE/DX = 0.0 ! ! D99 D(29,25,35,36) -85.3277 -DE/DX = 0.0 ! ! D100 D(25,26,27,11) -65.9377 -DE/DX = 0.0 ! ! D101 D(25,26,27,23) 52.9802 -DE/DX = 0.0 ! ! D102 D(25,26,27,31) 173.955 -DE/DX = 0.0 ! ! D103 D(30,26,27,11) 176.2635 -DE/DX = 0.0 ! ! D104 D(30,26,27,23) -64.8186 -DE/DX = 0.0 ! ! D105 D(30,26,27,31) 56.1562 -DE/DX = 0.0 ! ! D106 D(37,26,27,11) 59.7409 -DE/DX = 0.0 ! ! D107 D(37,26,27,23) 178.6588 -DE/DX = 0.0 ! ! D108 D(37,26,27,31) -60.3664 -DE/DX = 0.0 ! ! D109 D(25,26,37,38) 78.1551 -DE/DX = 0.0 ! ! D110 D(27,26,37,38) -45.8826 -DE/DX = 0.0 ! ! D111 D(30,26,37,38) -164.1631 -DE/DX = 0.0 ! ! D112 D(24,34,50,46) 132.4948 -DE/DX = 0.0 ! ! D113 D(24,34,50,49) -107.4737 -DE/DX = 0.0 ! ! D114 D(24,34,50,54) 13.7692 -DE/DX = 0.0 ! ! D115 D(23,39,40,42) 177.714 -DE/DX = 0.0 ! ! D116 D(41,39,40,42) 1.2424 -DE/DX = 0.0 ! ! D117 D(39,40,42,43) -61.3135 -DE/DX = 0.0 ! ! D118 D(39,40,42,44) 59.4267 -DE/DX = 0.0 ! ! D119 D(39,40,42,45) 179.0211 -DE/DX = 0.0 ! ! D120 D(51,46,50,34) -149.6579 -DE/DX = 0.0 ! ! D121 D(51,46,50,49) 89.9301 -DE/DX = 0.0 ! ! D122 D(51,46,50,54) -29.9004 -DE/DX = 0.0 ! ! D123 D(56,46,50,34) 90.6031 -DE/DX = 0.0 ! ! D124 D(56,46,50,49) -29.8089 -DE/DX = 0.0 ! ! D125 D(56,46,50,54) -149.6394 -DE/DX = 0.0 ! ! D126 D(62,46,50,34) -31.7309 -DE/DX = 0.0 ! ! D127 D(62,46,50,49) -152.1428 -DE/DX = 0.0 ! ! D128 D(62,46,50,54) 88.0266 -DE/DX = 0.0 ! ! D129 D(50,46,56,47) 71.7482 -DE/DX = 0.0 ! ! D130 D(51,46,56,47) -47.65 -DE/DX = 0.0 ! ! D131 D(62,46,56,47) -166.9417 -DE/DX = 0.0 ! ! D132 D(50,46,62,63) 121.1637 -DE/DX = 0.0 ! ! D133 D(50,46,62,64) -58.4678 -DE/DX = 0.0 ! ! D134 D(51,46,62,63) -120.3648 -DE/DX = 0.0 ! ! D135 D(51,46,62,64) 60.0037 -DE/DX = 0.0 ! ! D136 D(56,46,62,63) -0.2228 -DE/DX = 0.0 ! ! D137 D(56,46,62,64) -179.8543 -DE/DX = 0.0 ! ! D138 D(55,47,48,49) 91.5147 -DE/DX = 0.0 ! ! D139 D(55,47,48,52) -26.2075 -DE/DX = 0.0 ! ! D140 D(55,47,48,58) -148.913 -DE/DX = 0.0 ! ! D141 D(56,47,48,49) -24.6318 -DE/DX = 0.0 ! ! D142 D(56,47,48,52) -142.354 -DE/DX = 0.0 ! ! D143 D(56,47,48,58) 94.9405 -DE/DX = 0.0 ! ! D144 D(57,47,48,49) -146.6358 -DE/DX = 0.0 ! ! D145 D(57,47,48,52) 95.642 -DE/DX = 0.0 ! ! D146 D(57,47,48,58) -27.0634 -DE/DX = 0.0 ! ! D147 D(48,47,56,46) -41.1824 -DE/DX = 0.0 ! ! D148 D(55,47,56,46) -161.3041 -DE/DX = 0.0 ! ! D149 D(57,47,56,46) 79.793 -DE/DX = 0.0 ! ! D150 D(48,47,57,73) -139.7369 -DE/DX = 0.0 ! ! D151 D(55,47,57,73) -17.7761 -DE/DX = 0.0 ! ! D152 D(56,47,57,73) 97.0691 -DE/DX = 0.0 ! ! D153 D(47,48,49,50) 61.961 -DE/DX = 0.0 ! ! D154 D(47,48,49,53) -178.0608 -DE/DX = 0.0 ! ! D155 D(47,48,49,60) -61.8352 -DE/DX = 0.0 ! ! D156 D(52,48,49,50) 178.9459 -DE/DX = 0.0 ! ! D157 D(52,48,49,53) -61.0759 -DE/DX = 0.0 ! ! D158 D(52,48,49,60) 55.1497 -DE/DX = 0.0 ! ! D159 D(58,48,49,50) -60.3317 -DE/DX = 0.0 ! ! D160 D(58,48,49,53) 59.6465 -DE/DX = 0.0 ! ! D161 D(58,48,49,60) 175.8721 -DE/DX = 0.0 ! ! D162 D(47,48,58,59) 62.8688 -DE/DX = 0.0 ! ! D163 D(49,48,58,59) -177.0115 -DE/DX = 0.0 ! ! D164 D(52,48,58,59) -57.8041 -DE/DX = 0.0 ! ! D165 D(48,49,50,34) -152.3605 -DE/DX = 0.0 ! ! D166 D(48,49,50,46) -33.4528 -DE/DX = 0.0 ! ! D167 D(48,49,50,54) 85.8982 -DE/DX = 0.0 ! ! D168 D(53,49,50,34) 87.3953 -DE/DX = 0.0 ! ! D169 D(53,49,50,46) -153.697 -DE/DX = 0.0 ! ! D170 D(53,49,50,54) -34.3461 -DE/DX = 0.0 ! ! D171 D(60,49,50,34) -30.1876 -DE/DX = 0.0 ! ! D172 D(60,49,50,46) 88.72 -DE/DX = 0.0 ! ! D173 D(60,49,50,54) -151.929 -DE/DX = 0.0 ! ! D174 D(48,49,60,61) 86.4168 -DE/DX = 0.0 ! ! D175 D(50,49,60,61) -36.0173 -DE/DX = 0.0 ! ! D176 D(53,49,60,61) -155.2867 -DE/DX = 0.0 ! ! D177 D(47,57,73,69) 156.2614 -DE/DX = 0.0 ! ! D178 D(47,57,73,72) -84.3325 -DE/DX = 0.0 ! ! D179 D(47,57,73,77) 37.1384 -DE/DX = 0.0 ! ! D180 D(46,62,63,65) -173.5064 -DE/DX = 0.0 ! ! D181 D(64,62,63,65) 6.1076 -DE/DX = 0.0 ! ! D182 D(62,63,65,66) -55.981 -DE/DX = 0.0 ! ! D183 D(62,63,65,67) 65.2293 -DE/DX = 0.0 ! ! D184 D(62,63,65,68) -175.696 -DE/DX = 0.0 ! ! D185 D(74,69,73,57) -147.4874 -DE/DX = 0.0 ! ! D186 D(74,69,73,72) 91.1576 -DE/DX = 0.0 ! ! D187 D(74,69,73,77) -28.5349 -DE/DX = 0.0 ! ! D188 D(79,69,73,57) 96.7164 -DE/DX = 0.0 ! ! D189 D(79,69,73,72) -24.6386 -DE/DX = 0.0 ! ! D190 D(79,69,73,77) -144.3311 -DE/DX = 0.0 ! ! D191 D(86,69,73,57) -29.6016 -DE/DX = 0.0 ! ! D192 D(86,69,73,72) -150.9566 -DE/DX = 0.0 ! ! D193 D(86,69,73,77) 89.3509 -DE/DX = 0.0 ! ! D194 D(73,69,79,70) -39.1297 -DE/DX = 0.0 ! ! D195 D(74,69,79,70) -156.7115 -DE/DX = 0.0 ! ! D196 D(86,69,79,70) 88.7274 -DE/DX = 0.0 ! ! D197 D(73,69,86,87) 141.2273 -DE/DX = 0.0 ! ! D198 D(73,69,86,88) -40.4362 -DE/DX = 0.0 ! ! D199 D(74,69,86,87) -100.1634 -DE/DX = 0.0 ! ! D200 D(74,69,86,88) 78.1731 -DE/DX = 0.0 ! ! D201 D(79,69,86,87) 13.2539 -DE/DX = 0.0 ! ! D202 D(79,69,86,88) -168.4097 -DE/DX = 0.0 ! ! D203 D(78,70,71,72) 91.5067 -DE/DX = 0.0 ! ! D204 D(78,70,71,75) -28.5796 -DE/DX = 0.0 ! ! D205 D(78,70,71,82) -147.3118 -DE/DX = 0.0 ! ! D206 D(79,70,71,72) -26.68 -DE/DX = 0.0 ! ! D207 D(79,70,71,75) -146.7662 -DE/DX = 0.0 ! ! D208 D(79,70,71,82) 94.5016 -DE/DX = 0.0 ! ! D209 D(80,70,71,72) -147.2872 -DE/DX = 0.0 ! ! D210 D(80,70,71,75) 92.6266 -DE/DX = 0.0 ! ! D211 D(80,70,71,82) -26.1056 -DE/DX = 0.0 ! ! D212 D(71,70,79,69) 67.388 -DE/DX = 0.0 ! ! D213 D(78,70,79,69) -52.2407 -DE/DX = 0.0 ! ! D214 D(80,70,79,69) -169.042 -DE/DX = 0.0 ! ! D215 D(71,70,80,81) 32.5255 -DE/DX = 0.0 ! ! D216 D(78,70,80,81) 154.8329 -DE/DX = 0.0 ! ! D217 D(79,70,80,81) -88.5941 -DE/DX = 0.0 ! ! D218 D(70,71,72,73) -34.3959 -DE/DX = 0.0 ! ! D219 D(70,71,72,76) 82.0567 -DE/DX = 0.0 ! ! D220 D(70,71,72,84) -162.8425 -DE/DX = 0.0 ! ! D221 D(75,71,72,73) 85.1598 -DE/DX = 0.0 ! ! D222 D(75,71,72,76) -158.3875 -DE/DX = 0.0 ! ! D223 D(75,71,72,84) -43.2867 -DE/DX = 0.0 ! ! D224 D(82,71,72,73) -153.6328 -DE/DX = 0.0 ! ! D225 D(82,71,72,76) -37.1801 -DE/DX = 0.0 ! ! D226 D(82,71,72,84) 77.9206 -DE/DX = 0.0 ! ! D227 D(70,71,82,83) -172.1006 -DE/DX = 0.0 ! ! D228 D(72,71,82,83) -50.3188 -DE/DX = 0.0 ! ! D229 D(75,71,82,83) 70.3448 -DE/DX = 0.0 ! ! D230 D(71,72,73,57) -58.1886 -DE/DX = 0.0 ! ! D231 D(71,72,73,69) 61.3659 -DE/DX = 0.0 ! ! D232 D(71,72,73,77) -179.2322 -DE/DX = 0.0 ! ! D233 D(76,72,73,57) -174.4046 -DE/DX = 0.0 ! ! D234 D(76,72,73,69) -54.8501 -DE/DX = 0.0 ! ! D235 D(76,72,73,77) 64.5518 -DE/DX = 0.0 ! ! D236 D(84,72,73,57) 68.6447 -DE/DX = 0.0 ! ! D237 D(84,72,73,69) -171.8008 -DE/DX = 0.0 ! ! D238 D(84,72,73,77) -52.3988 -DE/DX = 0.0 ! ! D239 D(71,72,84,85) 63.0637 -DE/DX = 0.0 ! ! D240 D(73,72,84,85) -63.4853 -DE/DX = 0.0 ! ! D241 D(76,72,84,85) 178.7759 -DE/DX = 0.0 ! ! D242 D(69,86,87,89) -0.9503 -DE/DX = 0.0 ! ! D243 D(88,86,87,89) -179.3025 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 83 1.243 Angstoms. Leave Link 103 at Sat Mar 29 16:42:29 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 -7.385922 0.827284 0.726495 2 6 0 -5.545257 -0.110897 -0.494350 3 6 0 -6.420064 -0.038132 -1.746207 4 6 0 -7.850362 -0.456236 -1.361561 5 6 0 -8.271013 0.232726 -0.090900 6 1 0 -6.032035 -0.746073 -2.482409 7 1 0 -8.514371 -0.150244 -2.183146 8 1 0 -9.321005 0.289149 0.176719 9 1 0 -5.616756 -1.103198 -0.035958 10 8 0 -6.036965 0.865243 0.483719 11 8 0 -4.245090 0.241390 -0.796263 12 8 0 -6.390523 1.239537 -2.350047 13 1 0 -6.576771 1.899371 -1.662243 14 8 0 -7.837494 -1.884223 -1.235919 15 1 0 -8.643141 -2.153346 -0.767278 16 6 0 -7.855354 1.575375 1.951079 17 8 0 -7.061614 1.658860 3.033821 18 8 0 -8.940316 2.113202 1.958670 19 6 0 -5.959853 0.764687 3.286825 20 1 0 -6.172414 -0.243020 2.917138 21 1 0 -5.040663 1.146194 2.839610 22 1 0 -5.868297 0.734986 4.374468 23 6 0 -2.207625 -1.055006 -0.613955 24 6 0 -0.866152 0.779053 -1.277970 25 6 0 -1.764342 1.797835 -0.546255 26 6 0 -2.499621 1.118631 0.620625 27 6 0 -3.206337 -0.155048 0.121060 28 1 0 -1.436712 -1.382580 0.101022 29 1 0 -2.514767 2.130189 -1.279213 30 1 0 -1.751674 0.837703 1.369684 31 1 0 -3.640054 -0.697926 0.966479 32 1 0 -0.472571 1.212680 -2.205830 33 8 0 -1.585147 -0.360277 -1.694309 34 8 0 0.202640 0.446024 -0.417377 35 8 0 -1.028081 2.897749 -0.043202 36 1 0 -0.289017 3.090162 -0.646698 37 8 0 -3.400516 1.987047 1.278095 38 1 0 -4.200358 2.048564 0.726211 39 6 0 -2.870540 -2.322962 -1.138756 40 8 0 -2.222231 -2.846383 -2.184674 41 8 0 -3.841890 -2.826802 -0.611243 42 6 0 -2.770040 -4.076797 -2.696203 43 1 0 -2.741124 -4.854612 -1.928945 44 1 0 -3.803885 -3.928103 -3.017006 45 1 0 -2.137594 -4.344129 -3.542424 46 6 0 2.600176 0.652751 -0.458206 47 6 0 3.729456 -1.271071 0.357478 48 6 0 2.961751 -2.042187 -0.752332 49 6 0 1.486944 -1.614914 -0.725651 50 6 0 1.369065 -0.094843 -1.030848 51 1 0 3.384413 0.681876 -1.222201 52 1 0 3.023571 -3.112977 -0.516092 53 1 0 0.929288 -2.176107 -1.479324 54 1 0 1.336334 0.059327 -2.113105 55 1 0 3.740251 -1.838734 1.291567 56 8 0 3.088275 -0.038193 0.701950 57 8 0 5.036257 -1.029351 -0.092725 58 8 0 3.469523 -1.774515 -2.043336 59 1 0 4.389771 -2.095223 -2.056893 60 8 0 0.914852 -1.958691 0.533104 61 1 0 1.094650 -1.224703 1.143369 62 6 0 2.214634 2.086668 -0.124328 63 8 0 2.399776 2.404736 1.154705 64 8 0 1.775339 2.835375 -0.977470 65 6 0 1.913168 3.708108 1.557062 66 1 0 2.356712 4.487830 0.934309 67 1 0 0.824863 3.725846 1.466416 68 1 0 2.220046 3.817780 2.596667 69 6 0 7.408365 -1.465156 0.089960 70 6 0 7.423968 0.889166 -0.453418 71 6 0 6.590824 1.303482 0.778812 72 6 0 6.289333 0.098095 1.687787 73 6 0 6.095317 -1.177581 0.855815 74 1 0 8.028050 -2.119172 0.714369 75 1 0 5.643174 1.734178 0.424765 76 1 0 7.174931 -0.055510 2.314949 77 1 0 5.868371 -2.021528 1.517207 78 1 0 6.761271 0.634069 -1.288532 79 8 0 8.205528 -0.297310 -0.125529 80 8 0 8.286778 1.868836 -0.875691 81 1 0 8.569314 2.356329 -0.078968 82 8 0 7.339989 2.285673 1.483776 83 1 0 6.880326 2.455697 2.321799 84 8 0 5.228115 0.378459 2.580586 85 1 0 4.419261 0.541789 2.053594 86 6 0 7.180974 -2.209866 -1.246435 87 8 0 7.982384 -1.787228 -2.231697 88 8 0 6.382359 -3.108266 -1.387986 89 1 0 8.535053 -1.065197 -1.856846 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1303371 0.0232152 0.0211801 Leave Link 202 at Sat Mar 29 16:42:29 2014, MaxMem= 1048576000 cpu: 0.1 (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 -- -19.22238 -19.20995 -19.20652 -19.20394 -19.20298 Alpha occ. eigenvalues -- -19.19758 -19.19409 -19.19081 -19.18411 -19.18317 Alpha occ. eigenvalues -- -19.18259 -19.17655 -19.17554 -19.16776 -19.16761 Alpha occ. eigenvalues -- -19.16250 -19.16151 -19.15829 -19.15497 -19.15482 Alpha occ. eigenvalues -- -19.15044 -19.14930 -19.14629 -19.13481 -10.34580 Alpha occ. eigenvalues -- -10.34026 -10.32931 -10.32422 -10.31798 -10.31388 Alpha occ. eigenvalues -- -10.30526 -10.30254 -10.28720 -10.28261 -10.27908 Alpha occ. eigenvalues -- -10.27310 -10.27041 -10.26711 -10.26648 -10.26270 Alpha occ. eigenvalues -- -10.26065 -10.25861 -10.25828 -10.25469 -10.25275 Alpha occ. eigenvalues -- -10.24875 -10.24770 -10.24624 -10.24282 -10.24037 Alpha occ. eigenvalues -- -10.20434 -1.13410 -1.12620 -1.11963 -1.11388 Alpha occ. eigenvalues -- -1.11209 -1.09835 -1.09733 -1.09456 -1.06134 Alpha occ. eigenvalues -- -1.05840 -1.05463 -1.04513 -1.04327 -1.04166 Alpha occ. eigenvalues -- -1.03630 -1.03528 -1.03307 -1.03096 -1.03045 Alpha occ. eigenvalues -- -1.02828 -1.02653 -1.02362 -1.01696 -1.01256 Alpha occ. eigenvalues -- -0.82813 -0.81706 -0.81225 -0.80491 -0.78807 Alpha occ. eigenvalues -- -0.78534 -0.77910 -0.76847 -0.74644 -0.73451 Alpha occ. eigenvalues -- -0.72804 -0.70206 -0.69634 -0.68468 -0.68393 Alpha occ. eigenvalues -- -0.66974 -0.66683 -0.65540 -0.64934 -0.63150 Alpha occ. eigenvalues -- -0.61807 -0.60986 -0.60363 -0.59588 -0.58886 Alpha occ. eigenvalues -- -0.58031 -0.57486 -0.57157 -0.57116 -0.56517 Alpha occ. eigenvalues -- -0.55918 -0.55624 -0.54813 -0.54678 -0.54087 Alpha occ. eigenvalues -- -0.53809 -0.53427 -0.53030 -0.52792 -0.52379 Alpha occ. eigenvalues -- -0.51332 -0.51128 -0.50989 -0.50697 -0.50565 Alpha occ. eigenvalues -- -0.50226 -0.49809 -0.49438 -0.48996 -0.48905 Alpha occ. eigenvalues -- -0.48250 -0.47982 -0.47781 -0.47405 -0.46938 Alpha occ. eigenvalues -- -0.46707 -0.46473 -0.46248 -0.46018 -0.45772 Alpha occ. eigenvalues -- -0.45734 -0.45312 -0.44167 -0.44076 -0.43909 Alpha occ. eigenvalues -- -0.43393 -0.43290 -0.42883 -0.42582 -0.42415 Alpha occ. eigenvalues -- -0.41578 -0.41428 -0.41169 -0.40793 -0.40493 Alpha occ. eigenvalues -- -0.40234 -0.39903 -0.39793 -0.39318 -0.38922 Alpha occ. eigenvalues -- -0.38635 -0.38574 -0.37949 -0.37895 -0.37406 Alpha occ. eigenvalues -- -0.37011 -0.36736 -0.36590 -0.36281 -0.36241 Alpha occ. eigenvalues -- -0.36013 -0.35375 -0.35143 -0.34791 -0.34010 Alpha occ. eigenvalues -- -0.33940 -0.33660 -0.32909 -0.32675 -0.32660 Alpha occ. eigenvalues -- -0.32412 -0.32168 -0.32044 -0.31427 -0.31209 Alpha occ. eigenvalues -- -0.30820 -0.30325 -0.29920 -0.29683 -0.29205 Alpha occ. eigenvalues -- -0.28888 -0.28632 -0.28471 -0.28244 -0.28159 Alpha occ. eigenvalues -- -0.27960 -0.27358 -0.26994 -0.26826 -0.26033 Alpha occ. eigenvalues -- -0.25115 Alpha virt. eigenvalues -- -0.04657 -0.01973 -0.01567 -0.00400 0.03938 Alpha virt. eigenvalues -- 0.04108 0.04698 0.04901 0.06284 0.06561 Alpha virt. eigenvalues -- 0.06788 0.07358 0.07836 0.08182 0.08737 Alpha virt. eigenvalues -- 0.09248 0.09498 0.09786 0.10175 0.10617 Alpha virt. eigenvalues -- 0.10766 0.10899 0.11418 0.11482 0.11633 Alpha virt. eigenvalues -- 0.12139 0.12242 0.12410 0.12587 0.12702 Alpha virt. eigenvalues -- 0.13208 0.13449 0.13546 0.13683 0.13870 Alpha virt. eigenvalues -- 0.14326 0.14435 0.14854 0.15008 0.15037 Alpha virt. eigenvalues -- 0.15482 0.15560 0.15816 0.16181 0.16547 Alpha virt. eigenvalues -- 0.16666 0.16865 0.17014 0.17726 0.17880 Alpha virt. eigenvalues -- 0.18117 0.18554 0.18883 0.19071 0.19305 Alpha virt. eigenvalues -- 0.19648 0.20003 0.20075 0.20259 0.20592 Alpha virt. eigenvalues -- 0.20827 0.21581 0.21804 0.22182 0.22531 Alpha virt. eigenvalues -- 0.22602 0.23061 0.23369 0.24018 0.24166 Alpha virt. eigenvalues -- 0.24988 0.25635 0.25706 0.25842 0.26650 Alpha virt. eigenvalues -- 0.26818 0.27674 0.28362 0.28674 0.29291 Alpha virt. eigenvalues -- 0.29405 0.30433 0.30579 0.31510 0.31900 Alpha virt. eigenvalues -- 0.32281 0.32989 0.34154 0.34314 0.35480 Alpha virt. eigenvalues -- 0.35761 0.36170 0.39527 0.39648 0.40384 Alpha virt. eigenvalues -- 0.41430 0.42149 0.48079 0.48442 0.48751 Alpha virt. eigenvalues -- 0.49175 0.49366 0.49812 0.50193 0.50255 Alpha virt. eigenvalues -- 0.50790 0.50977 0.51279 0.51883 0.52518 Alpha virt. eigenvalues -- 0.53076 0.53520 0.53870 0.54200 0.54598 Alpha virt. eigenvalues -- 0.54962 0.55220 0.55575 0.55963 0.56265 Alpha virt. eigenvalues -- 0.56369 0.56619 0.56747 0.57003 0.57628 Alpha virt. eigenvalues -- 0.57722 0.57920 0.58365 0.58665 0.59034 Alpha virt. eigenvalues -- 0.59278 0.59577 0.59766 0.59948 0.61094 Alpha virt. eigenvalues -- 0.61456 0.61796 0.61989 0.62102 0.62161 Alpha virt. eigenvalues -- 0.62639 0.62853 0.63865 0.64117 0.64805 Alpha virt. eigenvalues -- 0.65710 0.65811 0.66023 0.66472 0.66920 Alpha virt. eigenvalues -- 0.67293 0.67743 0.67991 0.68378 0.68677 Alpha virt. eigenvalues -- 0.69164 0.69816 0.69967 0.70283 0.70799 Alpha virt. eigenvalues -- 0.71556 0.72281 0.72773 0.73044 0.73309 Alpha virt. eigenvalues -- 0.73939 0.74309 0.74646 0.75234 0.75726 Alpha virt. eigenvalues -- 0.76230 0.76575 0.77067 0.77781 0.78046 Alpha virt. eigenvalues -- 0.78181 0.78514 0.79411 0.79612 0.80191 Alpha virt. eigenvalues -- 0.80290 0.80523 0.80886 0.81063 0.81814 Alpha virt. eigenvalues -- 0.82148 0.82332 0.82484 0.82554 0.83029 Alpha virt. eigenvalues -- 0.83380 0.83560 0.83760 0.84477 0.84762 Alpha virt. eigenvalues -- 0.85039 0.85182 0.85608 0.86100 0.86897 Alpha virt. eigenvalues -- 0.87132 0.87534 0.87757 0.88343 0.88459 Alpha virt. eigenvalues -- 0.88701 0.89000 0.89440 0.89687 0.89878 Alpha virt. eigenvalues -- 0.90130 0.90694 0.90994 0.91070 0.91788 Alpha virt. eigenvalues -- 0.92120 0.92712 0.92963 0.93239 0.93774 Alpha virt. eigenvalues -- 0.93904 0.94258 0.95109 0.95390 0.95828 Alpha virt. eigenvalues -- 0.96134 0.96761 0.97344 0.97984 0.98189 Alpha virt. eigenvalues -- 0.98293 0.98566 0.99035 0.99628 1.00015 Alpha virt. eigenvalues -- 1.00325 1.00798 1.01368 1.01703 1.02347 Alpha virt. eigenvalues -- 1.02384 1.02841 1.03986 1.04093 1.04696 Alpha virt. eigenvalues -- 1.05406 1.05850 1.06753 1.06909 1.07492 Alpha virt. eigenvalues -- 1.07684 1.07804 1.07943 1.08396 1.08590 Alpha virt. eigenvalues -- 1.09689 1.10340 1.10498 1.11368 1.12304 Alpha virt. eigenvalues -- 1.12578 1.12914 1.13591 1.13750 1.14301 Alpha virt. eigenvalues -- 1.14710 1.15894 1.16145 1.16641 1.17064 Alpha virt. eigenvalues -- 1.17458 1.18094 1.18252 1.19177 1.19775 Alpha virt. eigenvalues -- 1.20335 1.20843 1.21176 1.21312 1.22646 Alpha virt. eigenvalues -- 1.23387 1.23967 1.24836 1.25462 1.26241 Alpha virt. eigenvalues -- 1.26802 1.27114 1.27363 1.29322 1.30094 Alpha virt. eigenvalues -- 1.30475 1.30871 1.31298 1.32126 1.32729 Alpha virt. eigenvalues -- 1.33514 1.33852 1.34111 1.34568 1.35218 Alpha virt. eigenvalues -- 1.36266 1.36779 1.37415 1.37653 1.38598 Alpha virt. eigenvalues -- 1.38783 1.39452 1.40610 1.40747 1.40965 Alpha virt. eigenvalues -- 1.41545 1.42405 1.43373 1.43409 1.43909 Alpha virt. eigenvalues -- 1.45021 1.45505 1.46567 1.47333 1.47644 Alpha virt. eigenvalues -- 1.48362 1.48484 1.49143 1.49525 1.50451 Alpha virt. eigenvalues -- 1.50523 1.51293 1.51764 1.52563 1.53508 Alpha virt. eigenvalues -- 1.53999 1.54682 1.54893 1.56087 1.56295 Alpha virt. eigenvalues -- 1.57440 1.57531 1.58614 1.59116 1.59535 Alpha virt. eigenvalues -- 1.60368 1.60483 1.61511 1.61642 1.62791 Alpha virt. eigenvalues -- 1.63151 1.63986 1.64038 1.64299 1.64857 Alpha virt. eigenvalues -- 1.65065 1.66506 1.66857 1.67490 1.67917 Alpha virt. eigenvalues -- 1.68226 1.68453 1.68804 1.69436 1.70238 Alpha virt. eigenvalues -- 1.70782 1.71063 1.71202 1.72154 1.72457 Alpha virt. eigenvalues -- 1.72945 1.73109 1.73212 1.73803 1.74388 Alpha virt. eigenvalues -- 1.74737 1.75148 1.76025 1.76408 1.76745 Alpha virt. eigenvalues -- 1.76824 1.77256 1.77914 1.78092 1.78398 Alpha virt. eigenvalues -- 1.78505 1.78826 1.79434 1.80342 1.80698 Alpha virt. eigenvalues -- 1.80846 1.81423 1.81965 1.82316 1.82680 Alpha virt. eigenvalues -- 1.83112 1.83438 1.84022 1.84398 1.84883 Alpha virt. eigenvalues -- 1.85129 1.85408 1.85481 1.86193 1.86666 Alpha virt. eigenvalues -- 1.87430 1.87826 1.88577 1.89094 1.89238 Alpha virt. eigenvalues -- 1.89920 1.90653 1.91424 1.91682 1.92069 Alpha virt. eigenvalues -- 1.92254 1.92796 1.93571 1.93863 1.94518 Alpha virt. eigenvalues -- 1.94703 1.95267 1.95677 1.96441 1.97266 Alpha virt. eigenvalues -- 1.97763 1.97952 1.98256 1.98841 1.98953 Alpha virt. eigenvalues -- 1.99264 1.99776 1.99966 2.00313 2.00855 Alpha virt. eigenvalues -- 2.01538 2.01593 2.02383 2.02793 2.04416 Alpha virt. eigenvalues -- 2.04666 2.05265 2.05650 2.06062 2.06287 Alpha virt. eigenvalues -- 2.07651 2.07878 2.08226 2.08692 2.09004 Alpha virt. eigenvalues -- 2.10033 2.10276 2.10430 2.10992 2.11117 Alpha virt. eigenvalues -- 2.11283 2.11802 2.12070 2.12597 2.13195 Alpha virt. eigenvalues -- 2.13659 2.13983 2.14206 2.14778 2.15624 Alpha virt. eigenvalues -- 2.16157 2.16401 2.16871 2.18050 2.18857 Alpha virt. eigenvalues -- 2.19644 2.20618 2.21139 2.21691 2.22134 Alpha virt. eigenvalues -- 2.22614 2.23039 2.23350 2.24132 2.24394 Alpha virt. eigenvalues -- 2.25359 2.26351 2.26811 2.27348 2.27944 Alpha virt. eigenvalues -- 2.28672 2.28793 2.29070 2.30316 2.30411 Alpha virt. eigenvalues -- 2.31414 2.32067 2.33088 2.33538 2.34185 Alpha virt. eigenvalues -- 2.34999 2.35828 2.36551 2.37293 2.37669 Alpha virt. eigenvalues -- 2.38721 2.39049 2.39287 2.39957 2.41775 Alpha virt. eigenvalues -- 2.42542 2.43160 2.43860 2.44488 2.44740 Alpha virt. eigenvalues -- 2.46491 2.46728 2.47336 2.47533 2.47756 Alpha virt. eigenvalues -- 2.48576 2.49416 2.49856 2.50308 2.51223 Alpha virt. eigenvalues -- 2.51897 2.52364 2.53305 2.53367 2.53959 Alpha virt. eigenvalues -- 2.54633 2.54904 2.55714 2.57035 2.57972 Alpha virt. eigenvalues -- 2.58127 2.58242 2.59218 2.60376 2.61141 Alpha virt. eigenvalues -- 2.61429 2.61808 2.63532 2.64074 2.64519 Alpha virt. eigenvalues -- 2.65112 2.66049 2.66369 2.67212 2.67771 Alpha virt. eigenvalues -- 2.68619 2.70058 2.70744 2.71375 2.72390 Alpha virt. eigenvalues -- 2.72585 2.73949 2.75151 2.75754 2.76384 Alpha virt. eigenvalues -- 2.77266 2.77754 2.79003 2.79695 2.80571 Alpha virt. eigenvalues -- 2.81649 2.81872 2.82620 2.83024 2.85587 Alpha virt. eigenvalues -- 2.86861 2.87137 2.88669 2.89210 2.89935 Alpha virt. eigenvalues -- 2.90326 2.90877 2.91278 2.92271 2.94171 Alpha virt. eigenvalues -- 2.94688 2.95240 2.96477 2.97177 2.97930 Alpha virt. eigenvalues -- 2.98604 2.99077 2.99423 3.00251 3.00999 Alpha virt. eigenvalues -- 3.01404 3.03675 3.04810 3.07042 3.08502 Alpha virt. eigenvalues -- 3.09116 3.10146 3.11037 3.12759 3.14083 Alpha virt. eigenvalues -- 3.17360 3.19300 3.19936 3.25128 3.73182 Alpha virt. eigenvalues -- 3.74245 3.77693 3.83126 3.86500 3.89042 Alpha virt. eigenvalues -- 3.92283 3.92665 3.94809 3.95314 3.97420 Alpha virt. eigenvalues -- 3.98712 4.01337 4.04152 4.07573 4.09445 Alpha virt. eigenvalues -- 4.09914 4.13547 4.15290 4.20120 4.22162 Alpha virt. eigenvalues -- 4.23271 4.24797 4.25813 4.26283 4.30615 Alpha virt. eigenvalues -- 4.32205 4.33387 4.34909 4.35724 4.35965 Alpha virt. eigenvalues -- 4.36413 4.38322 4.39677 4.40263 4.46832 Alpha virt. eigenvalues -- 4.47578 4.51780 4.52702 4.54003 4.55721 Alpha virt. eigenvalues -- 4.59830 4.63492 4.65784 4.68504 4.69996 Alpha virt. eigenvalues -- 4.73829 4.75803 4.77951 4.79060 4.92590 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.289184 2 C 0.347895 3 C 0.074124 4 C 0.089626 5 C -0.226941 6 H 0.175098 7 H 0.150578 8 H 0.173653 9 H 0.185761 10 O -0.564840 11 O -0.509343 12 O -0.619587 13 H 0.402604 14 O -0.624090 15 H 0.395239 16 C 0.558670 17 O -0.438271 18 O -0.440659 19 C -0.241144 20 H 0.151173 21 H 0.201207 22 H 0.171042 23 C 0.026045 24 C 0.285549 25 C 0.132342 26 C 0.117991 27 C 0.068242 28 H 0.201479 29 H 0.148071 30 H 0.151615 31 H 0.162322 32 H 0.151913 33 O -0.487465 34 O -0.512607 35 O -0.654039 36 H 0.421697 37 O -0.627769 38 H 0.412010 39 C 0.637451 40 O -0.435917 41 O -0.492119 42 C -0.223849 43 H 0.174530 44 H 0.179111 45 H 0.173145 46 C 0.012477 47 C 0.343437 48 C 0.063323 49 C 0.109530 50 C 0.119570 51 H 0.200561 52 H 0.155518 53 H 0.176736 54 H 0.173964 55 H 0.160143 56 O -0.538325 57 O -0.513686 58 O -0.645979 59 H 0.433249 60 O -0.633497 61 H 0.410409 62 C 0.652445 63 O -0.437900 64 O -0.512663 65 C -0.251678 66 H 0.178321 67 H 0.212841 68 H 0.173540 69 C -0.009044 70 C 0.320804 71 C 0.108278 72 C 0.102901 73 C 0.076304 74 H 0.197826 75 H 0.137867 76 H 0.160766 77 H 0.163090 78 H 0.153873 79 O -0.531466 80 O -0.610090 81 H 0.431097 82 O -0.661523 83 H 0.418072 84 O -0.661007 85 H 0.430270 86 C 0.618058 87 O -0.567847 88 O -0.475514 89 H 0.444225 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.289184 2 C 0.533656 3 C 0.249222 4 C 0.240204 5 C -0.053289 10 O -0.564840 11 O -0.509343 12 O -0.216983 14 O -0.228852 16 C 0.558670 17 O -0.438271 18 O -0.440659 19 C 0.282278 23 C 0.227524 24 C 0.437462 25 C 0.280413 26 C 0.269607 27 C 0.230564 33 O -0.487465 34 O -0.512607 35 O -0.232342 37 O -0.215759 39 C 0.637451 40 O -0.435917 41 O -0.492119 42 C 0.302938 46 C 0.213038 47 C 0.503580 48 C 0.218841 49 C 0.286266 50 C 0.293534 56 O -0.538325 57 O -0.513686 58 O -0.212731 60 O -0.223088 62 C 0.652445 63 O -0.437900 64 O -0.512663 65 C 0.313025 69 C 0.188782 70 C 0.474677 71 C 0.246145 72 C 0.263666 73 C 0.239394 79 O -0.531466 80 O -0.178993 82 O -0.243451 84 O -0.230737 86 C 0.618058 87 O -0.123622 88 O -0.475514 Electronic spatial extent (au): = 47287.9329 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7206 Y= -2.7555 Z= 2.4292 Tot= 5.9815 Quadrupole moment (field-independent basis, Debye-Ang): XX= -306.7226 YY= -295.2954 ZZ= -300.1432 XY= 36.8413 XZ= 34.2606 YZ= -3.2400 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0022 YY= 5.4250 ZZ= 0.5772 XY= 36.8413 XZ= 34.2606 YZ= -3.2400 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 250.7657 YYY= -17.2449 ZZZ= 125.6380 XYY= 46.6577 XXY= -247.0586 XXZ= 60.5506 XZZ= 17.8532 YZZ= -30.3820 YYZ= 33.4891 XYZ= 35.0809 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49942.6595 YYYY= -5659.8577 ZZZZ= -3847.5959 XXXY= 3044.7118 XXXZ= 2760.0245 YYYX= 1204.2014 YYYZ= -950.0397 ZZZX= 283.5600 ZZZY= -1055.3751 XXYY= -9667.4880 XXZZ= -9513.4445 YYZZ= -1554.4346 XXYZ= -1045.1433 YYXZ= 642.3096 ZZXY= 652.3909 N-N= 7.770089518812D+03 E-N=-2.223234182481D+04 KE= 2.832507721314D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Mar 29 16:42:29 2014, MaxMem= 1048576000 cpu: 3.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l9999.exe) 1\1\GINC-SWIIP27\FOpt\RB3LYP\6-31G(d)\C27H38O24\DMENDIVE\29-Mar-2014\0 \\#P B3LYP/6-31G* # Opt Freq NoSymm\\GalacEster4d_Geom5_AM1_BOMD_S0_Mx Pts500_StpSz32500_Micro0_Seed1-0 input0480.dat, no previous checkpoint file, 21/03/2014\\0,1\C,-7.3859224991,0.8272835826,0.7264945419\C,-5. 5452572277,-0.1108969768,-0.4943495795\C,-6.4200640646,-0.0381322911,- 1.7462071676\C,-7.8503619446,-0.4562364524,-1.3615607114\C,-8.27101287 5,0.2327262381,-0.0908995158\H,-6.0320354683,-0.7460725264,-2.48240909 36\H,-8.5143710649,-0.1502441908,-2.1831463949\H,-9.3210052388,0.28914 85366,0.1767192893\H,-5.6167562283,-1.1031979983,-0.035957666\O,-6.036 9647869,0.8652427138,0.4837189876\O,-4.2450901228,0.2413895626,-0.7962 627338\O,-6.3905234134,1.2395370883,-2.3500467046\H,-6.576771484,1.899 370628,-1.6622431492\O,-7.8374941541,-1.8842227561,-1.2359193795\H,-8. 6431412532,-2.1533457488,-0.7672784758\C,-7.8553540638,1.5753752468,1. 9510785701\O,-7.0616141874,1.6588595747,3.0338205357\O,-8.940316216,2. 1132016455,1.9586703477\C,-5.9598530449,0.7646871744,3.2868245731\H,-6 .1724136869,-0.2430200714,2.9171379905\H,-5.0406631666,1.1461937299,2. 839609584\H,-5.8682970879,0.7349860793,4.3744679878\C,-2.2076249963,-1 .0550064869,-0.6139549797\C,-0.8661519252,0.7790532601,-1.2779695407\C ,-1.7643423721,1.7978352236,-0.5462551517\C,-2.499621224,1.1186306638, 0.6206252074\C,-3.2063368122,-0.1550477413,0.1210600627\H,-1.43671173, -1.3825803618,0.101021571\H,-2.5147666791,2.1301893487,-1.2792129051\H ,-1.751674177,0.837703353,1.3696840596\H,-3.6400539909,-0.6979260487,0 .9664791413\H,-0.4725710925,1.2126797798,-2.2058303681\O,-1.5851470185 ,-0.3602769228,-1.6943086933\O,0.2026395338,0.4460236901,-0.4173774578 \O,-1.0280805685,2.8977491701,-0.0432024505\H,-0.2890171927,3.09016238 61,-0.6466975693\O,-3.4005159015,1.9870473929,1.278095083\H,-4.2003580 59,2.0485643249,0.7262107389\C,-2.8705396199,-2.3229618642,-1.13875578 04\O,-2.2222310964,-2.8463834845,-2.1846739411\O,-3.8418897531,-2.8268 015955,-0.6112433856\C,-2.7700397291,-4.0767973423,-2.6962029898\H,-2. 741124352,-4.8546122217,-1.9289445559\H,-3.8038845306,-3.9281034003,-3 .0170061172\H,-2.1375940961,-4.3441294594,-3.542424151\C,2.600176274,0 .6527506489,-0.4582064195\C,3.7294557479,-1.2710712564,0.3574782793\C, 2.9617510019,-2.0421865819,-0.7523316104\C,1.4869438035,-1.6149138074, -0.7256511765\C,1.3690647107,-0.0948430007,-1.0308475104\H,3.384413474 8,0.6818759792,-1.2222005334\H,3.0235705481,-3.1129766369,-0.516092011 9\H,0.9292876555,-2.1761065566,-1.4793240203\H,1.3363336645,0.05932712 7,-2.1131047528\H,3.7402513946,-1.8387338937,1.2915668724\O,3.08827523 14,-0.0381926704,0.7019504867\O,5.0362571072,-1.0293506712,-0.09272456 3\O,3.4695233355,-1.7745147609,-2.0433363011\H,4.3897709152,-2.0952227 665,-2.0568927579\O,0.9148520128,-1.9586909411,0.5331041434\H,1.094649 6007,-1.2247034646,1.143368899\C,2.21463389,2.0866682349,-0.1243281823 \O,2.3997759369,2.4047359314,1.1547049886\O,1.7753391222,2.835375097,- 0.9774695509\C,1.9131679504,3.7081083255,1.5570615192\H,2.3567119986,4 .4878302336,0.9343094595\H,0.8248629543,3.7258463327,1.4664161903\H,2. 2200459518,3.8177798383,2.5966671751\C,7.4083649911,-1.4651556315,0.08 99597557\C,7.423967747,0.8891661535,-0.4534183992\C,6.5908236998,1.303 4816281,0.7788123752\C,6.2893329417,0.0980952256,1.6877870823\C,6.0953 172975,-1.1775809769,0.855815444\H,8.0280496265,-2.1191715787,0.714368 793\H,5.6431744751,1.7341776004,0.4247651065\H,7.1749312312,-0.0555099 477,2.314948764\H,5.8683709681,-2.0215280011,1.5172067052\H,6.76127094 2,0.6340693119,-1.2885321302\O,8.2055283761,-0.2973102274,-0.125528832 8\O,8.2867779259,1.8688359217,-0.8756914712\H,8.5693144415,2.356329158 2,-0.0789682425\O,7.3399894205,2.2856732161,1.4837757229\H,6.880325948 9,2.4556968386,2.3217988529\O,5.2281154408,0.3784585815,2.5805859283\H ,4.4192610351,0.5417887933,2.0535936655\C,7.1809742048,-2.2098661965,- 1.2464345516\O,7.9823837695,-1.7872278751,-2.231696915\O,6.3823589841, -3.1082661312,-1.3879859098\H,8.5350529127,-1.065197055,-1.8568460288\ \Version=ES64L-G09RevD.01\HF=-2856.9751067\RMSD=5.844e-09\RMSF=4.059e- 06\Dipole=1.8572301,-1.0841145,0.9557391\Quadrupole=-4.4624898,4.03335 21,0.4291378,27.3905833,25.4718863,-2.408841\PG=C01 [X(C27H38O24)]\\@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Leave Link 9999 at Sat Mar 29 16:42:30 2014, MaxMem= 1048576000 cpu: 0.3 Job cpu time: 0 days 21 hours 30 minutes 3.6 seconds. File lengths (MBytes): RWF= 436 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 29 16:42:30 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 Sat Mar 29 16:42:30 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) Structure from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.chk" ---------------------------------------------------------------------- GalacEster4d_Geom5_AM1_BOMD_S0_MxPts500_StpSz32500_Micro0_Seed1-0 inpu t0480.dat, no previous checkpoint file, 21/03/2014 ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-7.3859224991,0.8272835826,0.7264945419 C,0,-5.5452572277,-0.1108969768,-0.4943495795 C,0,-6.4200640646,-0.0381322911,-1.7462071676 C,0,-7.8503619446,-0.4562364524,-1.3615607114 C,0,-8.271012875,0.2327262381,-0.0908995158 H,0,-6.0320354683,-0.7460725264,-2.4824090936 H,0,-8.5143710649,-0.1502441908,-2.1831463949 H,0,-9.3210052388,0.2891485366,0.1767192893 H,0,-5.6167562283,-1.1031979983,-0.035957666 O,0,-6.0369647869,0.8652427138,0.4837189876 O,0,-4.2450901228,0.2413895626,-0.7962627338 O,0,-6.3905234134,1.2395370883,-2.3500467046 H,0,-6.576771484,1.899370628,-1.6622431492 O,0,-7.8374941541,-1.8842227561,-1.2359193795 H,0,-8.6431412532,-2.1533457488,-0.7672784758 C,0,-7.8553540638,1.5753752468,1.9510785701 O,0,-7.0616141874,1.6588595747,3.0338205357 O,0,-8.940316216,2.1132016455,1.9586703477 C,0,-5.9598530449,0.7646871744,3.2868245731 H,0,-6.1724136869,-0.2430200714,2.9171379905 H,0,-5.0406631666,1.1461937299,2.839609584 H,0,-5.8682970879,0.7349860793,4.3744679878 C,0,-2.2076249963,-1.0550064869,-0.6139549797 C,0,-0.8661519252,0.7790532601,-1.2779695407 C,0,-1.7643423721,1.7978352236,-0.5462551517 C,0,-2.499621224,1.1186306638,0.6206252074 C,0,-3.2063368122,-0.1550477413,0.1210600627 H,0,-1.43671173,-1.3825803618,0.101021571 H,0,-2.5147666791,2.1301893487,-1.2792129051 H,0,-1.751674177,0.837703353,1.3696840596 H,0,-3.6400539909,-0.6979260487,0.9664791413 H,0,-0.4725710925,1.2126797798,-2.2058303681 O,0,-1.5851470185,-0.3602769228,-1.6943086933 O,0,0.2026395338,0.4460236901,-0.4173774578 O,0,-1.0280805685,2.8977491701,-0.0432024505 H,0,-0.2890171927,3.0901623861,-0.6466975693 O,0,-3.4005159015,1.9870473929,1.278095083 H,0,-4.200358059,2.0485643249,0.7262107389 C,0,-2.8705396199,-2.3229618642,-1.1387557804 O,0,-2.2222310964,-2.8463834845,-2.1846739411 O,0,-3.8418897531,-2.8268015955,-0.6112433856 C,0,-2.7700397291,-4.0767973423,-2.6962029898 H,0,-2.741124352,-4.8546122217,-1.9289445559 H,0,-3.8038845306,-3.9281034003,-3.0170061172 H,0,-2.1375940961,-4.3441294594,-3.542424151 C,0,2.600176274,0.6527506489,-0.4582064195 C,0,3.7294557479,-1.2710712564,0.3574782793 C,0,2.9617510019,-2.0421865819,-0.7523316104 C,0,1.4869438035,-1.6149138074,-0.7256511765 C,0,1.3690647107,-0.0948430007,-1.0308475104 H,0,3.3844134748,0.6818759792,-1.2222005334 H,0,3.0235705481,-3.1129766369,-0.5160920119 H,0,0.9292876555,-2.1761065566,-1.4793240203 H,0,1.3363336645,0.059327127,-2.1131047528 H,0,3.7402513946,-1.8387338937,1.2915668724 O,0,3.0882752314,-0.0381926704,0.7019504867 O,0,5.0362571072,-1.0293506712,-0.092724563 O,0,3.4695233355,-1.7745147609,-2.0433363011 H,0,4.3897709152,-2.0952227665,-2.0568927579 O,0,0.9148520128,-1.9586909411,0.5331041434 H,0,1.0946496007,-1.2247034646,1.143368899 C,0,2.21463389,2.0866682349,-0.1243281823 O,0,2.3997759369,2.4047359314,1.1547049886 O,0,1.7753391222,2.835375097,-0.9774695509 C,0,1.9131679504,3.7081083255,1.5570615192 H,0,2.3567119986,4.4878302336,0.9343094595 H,0,0.8248629543,3.7258463327,1.4664161903 H,0,2.2200459518,3.8177798383,2.5966671751 C,0,7.4083649911,-1.4651556315,0.0899597557 C,0,7.423967747,0.8891661535,-0.4534183992 C,0,6.5908236998,1.3034816281,0.7788123752 C,0,6.2893329417,0.0980952256,1.6877870823 C,0,6.0953172975,-1.1775809769,0.855815444 H,0,8.0280496265,-2.1191715787,0.714368793 H,0,5.6431744751,1.7341776004,0.4247651065 H,0,7.1749312312,-0.0555099477,2.314948764 H,0,5.8683709681,-2.0215280011,1.5172067052 H,0,6.761270942,0.6340693119,-1.2885321302 O,0,8.2055283761,-0.2973102274,-0.1255288328 O,0,8.2867779259,1.8688359217,-0.8756914712 H,0,8.5693144415,2.3563291582,-0.0789682425 O,0,7.3399894205,2.2856732161,1.4837757229 H,0,6.8803259489,2.4556968386,2.3217988529 O,0,5.2281154408,0.3784585815,2.5805859283 H,0,4.4192610351,0.5417887933,2.0535936655 C,0,7.1809742048,-2.2098661965,-1.2464345516 O,0,7.9823837695,-1.7872278751,-2.231696915 O,0,6.3823589841,-3.1082661312,-1.3879859098 H,0,8.5350529127,-1.065197055,-1.8568460288 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 1 1 1 12 12 12 12 12 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 1 1 1 0 0 0 0 0 AtZEff= -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 1 1 1 1 16 16 16 1 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 NucSpn= 1 1 1 1 1 0 0 0 1 0 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -5.6000000 -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 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 1 12 16 16 12 1 1 1 12 12 AtmWgt= 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 1 0 0 0 0 1 1 1 0 0 AtZEff= -1.0000000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 12 12 12 1 1 1 1 1 16 16 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 NucSpn= 0 0 0 1 1 1 1 1 0 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -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= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 Atom 81 82 83 84 85 86 87 88 89 IAtWgt= 1 16 1 16 1 12 16 16 1 AtmWgt= 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 NucSpn= 1 0 1 0 1 0 0 0 1 AtZEff= -1.0000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 -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 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 1.0000000 Leave Link 101 at Sat Mar 29 16:42:30 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3435 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.3712 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.5098 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.529 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0954 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4667 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.3805 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.539 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0926 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.4135 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5054 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0998 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.4336 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.085 calculate D2E/DX2 analytically ! ! R15 R(11,27) 1.4414 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.9712 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.9701 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3451 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.211 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4413 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.0942 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.0911 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.0919 calculate D2E/DX2 analytically ! ! R24 R(23,27) 1.5322 calculate D2E/DX2 analytically ! ! R25 R(23,28) 1.1013 calculate D2E/DX2 analytically ! ! R26 R(23,33) 1.4273 calculate D2E/DX2 analytically ! ! R27 R(23,39) 1.524 calculate D2E/DX2 analytically ! ! R28 R(24,25) 1.5427 calculate D2E/DX2 analytically ! ! R29 R(24,32) 1.0972 calculate D2E/DX2 analytically ! ! R30 R(24,33) 1.4101 calculate D2E/DX2 analytically ! ! R31 R(24,34) 1.412 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.5374 calculate D2E/DX2 analytically ! ! R33 R(25,29) 1.1004 calculate D2E/DX2 analytically ! ! R34 R(25,35) 1.416 calculate D2E/DX2 analytically ! ! R35 R(26,27) 1.5399 calculate D2E/DX2 analytically ! ! R36 R(26,30) 1.0952 calculate D2E/DX2 analytically ! ! R37 R(26,37) 1.4135 calculate D2E/DX2 analytically ! ! R38 R(27,31) 1.0943 calculate D2E/DX2 analytically ! ! R39 R(34,50) 1.4246 calculate D2E/DX2 analytically ! ! R40 R(35,36) 0.9734 calculate D2E/DX2 analytically ! ! R41 R(37,38) 0.9737 calculate D2E/DX2 analytically ! ! R42 R(39,40) 1.3372 calculate D2E/DX2 analytically ! ! R43 R(39,41) 1.2148 calculate D2E/DX2 analytically ! ! R44 R(40,42) 1.4407 calculate D2E/DX2 analytically ! ! R45 R(42,43) 1.0929 calculate D2E/DX2 analytically ! ! R46 R(42,44) 1.0926 calculate D2E/DX2 analytically ! ! R47 R(42,45) 1.0897 calculate D2E/DX2 analytically ! ! R48 R(46,50) 1.55 calculate D2E/DX2 analytically ! ! R49 R(46,51) 1.0952 calculate D2E/DX2 analytically ! ! R50 R(46,56) 1.4358 calculate D2E/DX2 analytically ! ! R51 R(46,62) 1.5219 calculate D2E/DX2 analytically ! ! R52 R(47,48) 1.5542 calculate D2E/DX2 analytically ! ! R53 R(47,55) 1.0931 calculate D2E/DX2 analytically ! ! R54 R(47,56) 1.4317 calculate D2E/DX2 analytically ! ! R55 R(47,57) 1.4032 calculate D2E/DX2 analytically ! ! R56 R(48,49) 1.5357 calculate D2E/DX2 analytically ! ! R57 R(48,52) 1.0983 calculate D2E/DX2 analytically ! ! R58 R(48,58) 1.4129 calculate D2E/DX2 analytically ! ! R59 R(49,50) 1.5549 calculate D2E/DX2 analytically ! ! R60 R(49,53) 1.0927 calculate D2E/DX2 analytically ! ! R61 R(49,60) 1.4248 calculate D2E/DX2 analytically ! ! R62 R(50,54) 1.0937 calculate D2E/DX2 analytically ! ! R63 R(57,73) 1.4294 calculate D2E/DX2 analytically ! ! R64 R(58,59) 0.9746 calculate D2E/DX2 analytically ! ! R65 R(60,61) 0.9713 calculate D2E/DX2 analytically ! ! R66 R(62,63) 1.3309 calculate D2E/DX2 analytically ! ! R67 R(62,64) 1.2171 calculate D2E/DX2 analytically ! ! R68 R(63,65) 1.4483 calculate D2E/DX2 analytically ! ! R69 R(65,66) 1.092 calculate D2E/DX2 analytically ! ! R70 R(65,67) 1.0922 calculate D2E/DX2 analytically ! ! R71 R(65,68) 1.0895 calculate D2E/DX2 analytically ! ! R72 R(69,73) 1.547 calculate D2E/DX2 analytically ! ! R73 R(69,74) 1.0962 calculate D2E/DX2 analytically ! ! R74 R(69,79) 1.4303 calculate D2E/DX2 analytically ! ! R75 R(69,86) 1.5467 calculate D2E/DX2 analytically ! ! R76 R(70,71) 1.5441 calculate D2E/DX2 analytically ! ! R77 R(70,78) 1.0962 calculate D2E/DX2 analytically ! ! R78 R(70,79) 1.4581 calculate D2E/DX2 analytically ! ! R79 R(70,80) 1.372 calculate D2E/DX2 analytically ! ! R80 R(71,72) 1.5395 calculate D2E/DX2 analytically ! ! R81 R(71,75) 1.0995 calculate D2E/DX2 analytically ! ! R82 R(71,82) 1.4223 calculate D2E/DX2 analytically ! ! R83 R(72,73) 1.5353 calculate D2E/DX2 analytically ! ! R84 R(72,76) 1.096 calculate D2E/DX2 analytically ! ! R85 R(72,84) 1.4149 calculate D2E/DX2 analytically ! ! R86 R(73,77) 1.096 calculate D2E/DX2 analytically ! ! R87 R(80,81) 0.9758 calculate D2E/DX2 analytically ! ! R88 R(82,83) 0.9708 calculate D2E/DX2 analytically ! ! R89 R(84,85) 0.9791 calculate D2E/DX2 analytically ! ! R90 R(86,87) 1.3385 calculate D2E/DX2 analytically ! ! R91 R(86,88) 1.2103 calculate D2E/DX2 analytically ! ! R92 R(87,89) 0.9835 calculate D2E/DX2 analytically ! ! A1 A(5,1,10) 123.5492 calculate D2E/DX2 analytically ! ! A2 A(5,1,16) 120.5239 calculate D2E/DX2 analytically ! ! A3 A(10,1,16) 115.8344 calculate D2E/DX2 analytically ! ! A4 A(3,2,9) 110.3891 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 108.8143 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 110.3445 calculate D2E/DX2 analytically ! ! A7 A(9,2,10) 107.575 calculate D2E/DX2 analytically ! ! A8 A(9,2,11) 112.5923 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 106.9625 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.3113 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 108.5214 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 112.3854 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 108.8107 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 111.8244 calculate D2E/DX2 analytically ! ! A15 A(6,3,12) 106.8829 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.2624 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 107.3867 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 106.5098 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 109.5429 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 112.6075 calculate D2E/DX2 analytically ! ! A21 A(7,4,14) 110.3673 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 122.1398 calculate D2E/DX2 analytically ! ! A23 A(1,5,8) 117.6743 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 120.1585 calculate D2E/DX2 analytically ! ! A25 A(1,10,2) 115.4335 calculate D2E/DX2 analytically ! ! A26 A(2,11,27) 117.9928 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 107.9137 calculate D2E/DX2 analytically ! ! A28 A(4,14,15) 108.1327 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 120.01 calculate D2E/DX2 analytically ! ! A30 A(1,16,18) 120.2452 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 119.7408 calculate D2E/DX2 analytically ! ! A32 A(16,17,19) 123.6324 calculate D2E/DX2 analytically ! ! A33 A(17,19,20) 111.3173 calculate D2E/DX2 analytically ! ! A34 A(17,19,21) 110.8001 calculate D2E/DX2 analytically ! ! A35 A(17,19,22) 104.8223 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 110.3153 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 109.1338 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 110.3135 calculate D2E/DX2 analytically ! ! A39 A(27,23,28) 108.6361 calculate D2E/DX2 analytically ! ! A40 A(27,23,33) 111.1907 calculate D2E/DX2 analytically ! ! A41 A(27,23,39) 111.7371 calculate D2E/DX2 analytically ! ! A42 A(28,23,33) 109.323 calculate D2E/DX2 analytically ! ! A43 A(28,23,39) 106.2952 calculate D2E/DX2 analytically ! ! A44 A(33,23,39) 109.5125 calculate D2E/DX2 analytically ! ! A45 A(25,24,32) 110.423 calculate D2E/DX2 analytically ! ! A46 A(25,24,33) 112.1321 calculate D2E/DX2 analytically ! ! A47 A(25,24,34) 107.9002 calculate D2E/DX2 analytically ! ! A48 A(32,24,33) 104.6279 calculate D2E/DX2 analytically ! ! A49 A(32,24,34) 109.7002 calculate D2E/DX2 analytically ! ! A50 A(33,24,34) 112.0448 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 110.2851 calculate D2E/DX2 analytically ! ! A52 A(24,25,29) 106.2946 calculate D2E/DX2 analytically ! ! A53 A(24,25,35) 112.256 calculate D2E/DX2 analytically ! ! A54 A(26,25,29) 108.2307 calculate D2E/DX2 analytically ! ! A55 A(26,25,35) 108.7968 calculate D2E/DX2 analytically ! ! A56 A(29,25,35) 110.8935 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 109.7963 calculate D2E/DX2 analytically ! ! A58 A(25,26,30) 107.8076 calculate D2E/DX2 analytically ! ! A59 A(25,26,37) 112.7327 calculate D2E/DX2 analytically ! ! A60 A(27,26,30) 108.8534 calculate D2E/DX2 analytically ! ! A61 A(27,26,37) 111.503 calculate D2E/DX2 analytically ! ! A62 A(30,26,37) 105.9459 calculate D2E/DX2 analytically ! ! A63 A(11,27,23) 109.0255 calculate D2E/DX2 analytically ! ! A64 A(11,27,26) 108.0417 calculate D2E/DX2 analytically ! ! A65 A(11,27,31) 110.0278 calculate D2E/DX2 analytically ! ! A66 A(23,27,26) 110.0175 calculate D2E/DX2 analytically ! ! A67 A(23,27,31) 109.728 calculate D2E/DX2 analytically ! ! A68 A(26,27,31) 109.9736 calculate D2E/DX2 analytically ! ! A69 A(23,33,24) 113.0889 calculate D2E/DX2 analytically ! ! A70 A(24,34,50) 116.5411 calculate D2E/DX2 analytically ! ! A71 A(25,35,36) 109.1529 calculate D2E/DX2 analytically ! ! A72 A(26,37,38) 107.3809 calculate D2E/DX2 analytically ! ! A73 A(23,39,40) 112.5885 calculate D2E/DX2 analytically ! ! A74 A(23,39,41) 122.913 calculate D2E/DX2 analytically ! ! A75 A(40,39,41) 124.4 calculate D2E/DX2 analytically ! ! A76 A(39,40,42) 115.3181 calculate D2E/DX2 analytically ! ! A77 A(40,42,43) 110.3942 calculate D2E/DX2 analytically ! ! A78 A(40,42,44) 110.3525 calculate D2E/DX2 analytically ! ! A79 A(40,42,45) 105.3398 calculate D2E/DX2 analytically ! ! A80 A(43,42,44) 109.1472 calculate D2E/DX2 analytically ! ! A81 A(43,42,45) 110.8055 calculate D2E/DX2 analytically ! ! A82 A(44,42,45) 110.7643 calculate D2E/DX2 analytically ! ! A83 A(50,46,51) 108.8956 calculate D2E/DX2 analytically ! ! A84 A(50,46,56) 109.6591 calculate D2E/DX2 analytically ! ! A85 A(50,46,62) 109.5284 calculate D2E/DX2 analytically ! ! A86 A(51,46,56) 109.4518 calculate D2E/DX2 analytically ! ! A87 A(51,46,62) 108.021 calculate D2E/DX2 analytically ! ! A88 A(56,46,62) 111.2382 calculate D2E/DX2 analytically ! ! A89 A(48,47,55) 110.941 calculate D2E/DX2 analytically ! ! A90 A(48,47,56) 112.1994 calculate D2E/DX2 analytically ! ! A91 A(48,47,57) 108.4446 calculate D2E/DX2 analytically ! ! A92 A(55,47,56) 104.2418 calculate D2E/DX2 analytically ! ! A93 A(55,47,57) 110.7591 calculate D2E/DX2 analytically ! ! A94 A(56,47,57) 110.2395 calculate D2E/DX2 analytically ! ! A95 A(47,48,49) 108.8999 calculate D2E/DX2 analytically ! ! A96 A(47,48,52) 107.5971 calculate D2E/DX2 analytically ! ! A97 A(47,48,58) 112.3927 calculate D2E/DX2 analytically ! ! A98 A(49,48,52) 108.7587 calculate D2E/DX2 analytically ! ! A99 A(49,48,58) 107.9574 calculate D2E/DX2 analytically ! ! A100 A(52,48,58) 111.1635 calculate D2E/DX2 analytically ! ! A101 A(48,49,50) 109.962 calculate D2E/DX2 analytically ! ! A102 A(48,49,53) 109.5875 calculate D2E/DX2 analytically ! ! A103 A(48,49,60) 109.5017 calculate D2E/DX2 analytically ! ! A104 A(50,49,53) 109.1486 calculate D2E/DX2 analytically ! ! A105 A(50,49,60) 112.263 calculate D2E/DX2 analytically ! ! A106 A(53,49,60) 106.292 calculate D2E/DX2 analytically ! ! A107 A(34,50,46) 107.946 calculate D2E/DX2 analytically ! ! A108 A(34,50,49) 110.4088 calculate D2E/DX2 analytically ! ! A109 A(34,50,54) 110.3719 calculate D2E/DX2 analytically ! ! A110 A(46,50,49) 109.8034 calculate D2E/DX2 analytically ! ! A111 A(46,50,54) 108.746 calculate D2E/DX2 analytically ! ! A112 A(49,50,54) 109.5307 calculate D2E/DX2 analytically ! ! A113 A(46,56,47) 111.8527 calculate D2E/DX2 analytically ! ! A114 A(47,57,73) 117.3382 calculate D2E/DX2 analytically ! ! A115 A(48,58,59) 106.8406 calculate D2E/DX2 analytically ! ! A116 A(49,60,61) 107.3626 calculate D2E/DX2 analytically ! ! A117 A(46,62,63) 113.625 calculate D2E/DX2 analytically ! ! A118 A(46,62,64) 121.1469 calculate D2E/DX2 analytically ! ! A119 A(63,62,64) 125.227 calculate D2E/DX2 analytically ! ! A120 A(62,63,65) 115.8058 calculate D2E/DX2 analytically ! ! A121 A(63,65,66) 110.3454 calculate D2E/DX2 analytically ! ! A122 A(63,65,67) 109.0474 calculate D2E/DX2 analytically ! ! A123 A(63,65,68) 105.1326 calculate D2E/DX2 analytically ! ! A124 A(66,65,67) 110.2299 calculate D2E/DX2 analytically ! ! A125 A(66,65,68) 110.9702 calculate D2E/DX2 analytically ! ! A126 A(67,65,68) 110.991 calculate D2E/DX2 analytically ! ! A127 A(73,69,74) 107.9823 calculate D2E/DX2 analytically ! ! A128 A(73,69,79) 113.3188 calculate D2E/DX2 analytically ! ! A129 A(73,69,86) 113.1076 calculate D2E/DX2 analytically ! ! A130 A(74,69,79) 104.9453 calculate D2E/DX2 analytically ! ! A131 A(74,69,86) 106.739 calculate D2E/DX2 analytically ! ! A132 A(79,69,86) 110.1756 calculate D2E/DX2 analytically ! ! A133 A(71,70,78) 110.1337 calculate D2E/DX2 analytically ! ! A134 A(71,70,79) 109.1534 calculate D2E/DX2 analytically ! ! A135 A(71,70,80) 113.1619 calculate D2E/DX2 analytically ! ! A136 A(78,70,79) 107.8181 calculate D2E/DX2 analytically ! ! A137 A(78,70,80) 108.1712 calculate D2E/DX2 analytically ! ! A138 A(79,70,80) 108.2489 calculate D2E/DX2 analytically ! ! A139 A(70,71,72) 111.5161 calculate D2E/DX2 analytically ! ! A140 A(70,71,75) 108.2516 calculate D2E/DX2 analytically ! ! A141 A(70,71,82) 107.2556 calculate D2E/DX2 analytically ! ! A142 A(72,71,75) 109.1499 calculate D2E/DX2 analytically ! ! A143 A(72,71,82) 110.5605 calculate D2E/DX2 analytically ! ! A144 A(75,71,82) 110.0647 calculate D2E/DX2 analytically ! ! A145 A(71,72,73) 110.8155 calculate D2E/DX2 analytically ! ! A146 A(71,72,76) 106.8193 calculate D2E/DX2 analytically ! ! A147 A(71,72,84) 111.3648 calculate D2E/DX2 analytically ! ! A148 A(73,72,76) 107.2023 calculate D2E/DX2 analytically ! ! A149 A(73,72,84) 114.318 calculate D2E/DX2 analytically ! ! A150 A(76,72,84) 105.8278 calculate D2E/DX2 analytically ! ! A151 A(57,73,69) 108.6391 calculate D2E/DX2 analytically ! ! A152 A(57,73,72) 111.5337 calculate D2E/DX2 analytically ! ! A153 A(57,73,77) 109.0794 calculate D2E/DX2 analytically ! ! A154 A(69,73,72) 108.3885 calculate D2E/DX2 analytically ! ! A155 A(69,73,77) 109.351 calculate D2E/DX2 analytically ! ! A156 A(72,73,77) 109.8141 calculate D2E/DX2 analytically ! ! A157 A(69,79,70) 113.5492 calculate D2E/DX2 analytically ! ! A158 A(70,80,81) 106.7081 calculate D2E/DX2 analytically ! ! A159 A(71,82,83) 107.4216 calculate D2E/DX2 analytically ! ! A160 A(72,84,85) 108.2428 calculate D2E/DX2 analytically ! ! A161 A(69,86,87) 113.3252 calculate D2E/DX2 analytically ! ! A162 A(69,86,88) 123.7414 calculate D2E/DX2 analytically ! ! A163 A(87,86,88) 122.9114 calculate D2E/DX2 analytically ! ! A164 A(86,87,89) 106.7206 calculate D2E/DX2 analytically ! ! D1 D(10,1,5,4) 0.1482 calculate D2E/DX2 analytically ! ! D2 D(10,1,5,8) -177.9478 calculate D2E/DX2 analytically ! ! D3 D(16,1,5,4) 176.5037 calculate D2E/DX2 analytically ! ! D4 D(16,1,5,8) -1.5924 calculate D2E/DX2 analytically ! ! D5 D(5,1,10,2) -17.7724 calculate D2E/DX2 analytically ! ! D6 D(16,1,10,2) 165.7155 calculate D2E/DX2 analytically ! ! D7 D(5,1,16,17) 150.9225 calculate D2E/DX2 analytically ! ! D8 D(5,1,16,18) -29.8074 calculate D2E/DX2 analytically ! ! D9 D(10,1,16,17) -32.4518 calculate D2E/DX2 analytically ! ! D10 D(10,1,16,18) 146.8183 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 54.1786 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,6) -63.7947 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,12) 178.2214 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) -63.6581 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,6) 178.3686 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,12) 60.3847 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) 179.2736 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,6) 61.3003 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,12) -56.6836 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,1) 49.5052 calculate D2E/DX2 analytically ! ! D21 D(9,2,10,1) -70.0984 calculate D2E/DX2 analytically ! ! D22 D(11,2,10,1) 168.7088 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,27) -161.1034 calculate D2E/DX2 analytically ! ! D24 D(9,2,11,27) -37.2725 calculate D2E/DX2 analytically ! ! D25 D(10,2,11,27) 80.6868 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 46.0381 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 165.3292 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,14) -76.429 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,5) 163.8268 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,7) -76.8821 calculate D2E/DX2 analytically ! ! D31 D(6,3,4,14) 41.3597 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) -78.3398 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,7) 40.9513 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,14) 159.1931 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,13) -50.8941 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 71.1763 calculate D2E/DX2 analytically ! ! D37 D(6,3,12,13) -169.8426 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) -15.7141 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,8) 162.3358 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,1) -133.6862 calculate D2E/DX2 analytically ! ! D41 D(7,4,5,8) 44.3637 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,1) 103.0932 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,8) -78.8569 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,15) 164.8458 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,15) 43.8682 calculate D2E/DX2 analytically ! ! D46 D(7,4,14,15) -78.8912 calculate D2E/DX2 analytically ! ! D47 D(2,11,27,23) 119.8841 calculate D2E/DX2 analytically ! ! D48 D(2,11,27,26) -120.5696 calculate D2E/DX2 analytically ! ! D49 D(2,11,27,31) -0.4963 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,19) -19.4855 calculate D2E/DX2 analytically ! ! D51 D(18,16,17,19) 161.2406 calculate D2E/DX2 analytically ! ! D52 D(16,17,19,20) -33.728 calculate D2E/DX2 analytically ! ! D53 D(16,17,19,21) 89.4269 calculate D2E/DX2 analytically ! ! D54 D(16,17,19,22) -151.5824 calculate D2E/DX2 analytically ! ! D55 D(28,23,27,11) -178.0418 calculate D2E/DX2 analytically ! ! D56 D(28,23,27,26) 63.6449 calculate D2E/DX2 analytically ! ! D57 D(28,23,27,31) -57.4772 calculate D2E/DX2 analytically ! ! D58 D(33,23,27,11) 61.6089 calculate D2E/DX2 analytically ! ! D59 D(33,23,27,26) -56.7044 calculate D2E/DX2 analytically ! ! D60 D(33,23,27,31) -177.8264 calculate D2E/DX2 analytically ! ! D61 D(39,23,27,11) -61.0903 calculate D2E/DX2 analytically ! ! D62 D(39,23,27,26) -179.4036 calculate D2E/DX2 analytically ! ! D63 D(39,23,27,31) 59.4743 calculate D2E/DX2 analytically ! ! D64 D(27,23,33,24) 60.2487 calculate D2E/DX2 analytically ! ! D65 D(28,23,33,24) -59.6938 calculate D2E/DX2 analytically ! ! D66 D(39,23,33,24) -175.7791 calculate D2E/DX2 analytically ! ! D67 D(27,23,39,40) 155.2522 calculate D2E/DX2 analytically ! ! D68 D(27,23,39,41) -28.2157 calculate D2E/DX2 analytically ! ! D69 D(28,23,39,40) -86.3906 calculate D2E/DX2 analytically ! ! D70 D(28,23,39,41) 90.1416 calculate D2E/DX2 analytically ! ! D71 D(33,23,39,40) 31.6007 calculate D2E/DX2 analytically ! ! D72 D(33,23,39,41) -151.8671 calculate D2E/DX2 analytically ! ! D73 D(32,24,25,26) 170.5285 calculate D2E/DX2 analytically ! ! D74 D(32,24,25,29) 53.4293 calculate D2E/DX2 analytically ! ! D75 D(32,24,25,35) -67.9761 calculate D2E/DX2 analytically ! ! D76 D(33,24,25,26) 54.2743 calculate D2E/DX2 analytically ! ! D77 D(33,24,25,29) -62.8249 calculate D2E/DX2 analytically ! ! D78 D(33,24,25,35) 175.7696 calculate D2E/DX2 analytically ! ! D79 D(34,24,25,26) -69.5856 calculate D2E/DX2 analytically ! ! D80 D(34,24,25,29) 173.3152 calculate D2E/DX2 analytically ! ! D81 D(34,24,25,35) 51.9098 calculate D2E/DX2 analytically ! ! D82 D(25,24,33,23) -58.9728 calculate D2E/DX2 analytically ! ! D83 D(32,24,33,23) -178.6739 calculate D2E/DX2 analytically ! ! D84 D(34,24,33,23) 62.5388 calculate D2E/DX2 analytically ! ! D85 D(25,24,34,50) -158.9173 calculate D2E/DX2 analytically ! ! D86 D(32,24,34,50) -38.5763 calculate D2E/DX2 analytically ! ! D87 D(33,24,34,50) 77.1701 calculate D2E/DX2 analytically ! ! D88 D(24,25,26,27) -51.4256 calculate D2E/DX2 analytically ! ! D89 D(24,25,26,30) 67.0214 calculate D2E/DX2 analytically ! ! D90 D(24,25,26,37) -176.399 calculate D2E/DX2 analytically ! ! D91 D(29,25,26,27) 64.4665 calculate D2E/DX2 analytically ! ! D92 D(29,25,26,30) -177.0864 calculate D2E/DX2 analytically ! ! D93 D(29,25,26,37) -60.5069 calculate D2E/DX2 analytically ! ! D94 D(35,25,26,27) -174.9534 calculate D2E/DX2 analytically ! ! D95 D(35,25,26,30) -56.5064 calculate D2E/DX2 analytically ! ! D96 D(35,25,26,37) 60.0732 calculate D2E/DX2 analytically ! ! D97 D(24,25,35,36) 33.4045 calculate D2E/DX2 analytically ! ! D98 D(26,25,35,36) 155.7478 calculate D2E/DX2 analytically ! ! D99 D(29,25,35,36) -85.3277 calculate D2E/DX2 analytically ! ! D100 D(25,26,27,11) -65.9377 calculate D2E/DX2 analytically ! ! D101 D(25,26,27,23) 52.9802 calculate D2E/DX2 analytically ! ! D102 D(25,26,27,31) 173.955 calculate D2E/DX2 analytically ! ! D103 D(30,26,27,11) 176.2635 calculate D2E/DX2 analytically ! ! D104 D(30,26,27,23) -64.8186 calculate D2E/DX2 analytically ! ! D105 D(30,26,27,31) 56.1562 calculate D2E/DX2 analytically ! ! D106 D(37,26,27,11) 59.7409 calculate D2E/DX2 analytically ! ! D107 D(37,26,27,23) 178.6588 calculate D2E/DX2 analytically ! ! D108 D(37,26,27,31) -60.3664 calculate D2E/DX2 analytically ! ! D109 D(25,26,37,38) 78.1551 calculate D2E/DX2 analytically ! ! D110 D(27,26,37,38) -45.8826 calculate D2E/DX2 analytically ! ! D111 D(30,26,37,38) -164.1631 calculate D2E/DX2 analytically ! ! D112 D(24,34,50,46) 132.4948 calculate D2E/DX2 analytically ! ! D113 D(24,34,50,49) -107.4737 calculate D2E/DX2 analytically ! ! D114 D(24,34,50,54) 13.7692 calculate D2E/DX2 analytically ! ! D115 D(23,39,40,42) 177.714 calculate D2E/DX2 analytically ! ! D116 D(41,39,40,42) 1.2424 calculate D2E/DX2 analytically ! ! D117 D(39,40,42,43) -61.3135 calculate D2E/DX2 analytically ! ! D118 D(39,40,42,44) 59.4267 calculate D2E/DX2 analytically ! ! D119 D(39,40,42,45) 179.0211 calculate D2E/DX2 analytically ! ! D120 D(51,46,50,34) -149.6579 calculate D2E/DX2 analytically ! ! D121 D(51,46,50,49) 89.9301 calculate D2E/DX2 analytically ! ! D122 D(51,46,50,54) -29.9004 calculate D2E/DX2 analytically ! ! D123 D(56,46,50,34) 90.6031 calculate D2E/DX2 analytically ! ! D124 D(56,46,50,49) -29.8089 calculate D2E/DX2 analytically ! ! D125 D(56,46,50,54) -149.6394 calculate D2E/DX2 analytically ! ! D126 D(62,46,50,34) -31.7309 calculate D2E/DX2 analytically ! ! D127 D(62,46,50,49) -152.1428 calculate D2E/DX2 analytically ! ! D128 D(62,46,50,54) 88.0266 calculate D2E/DX2 analytically ! ! D129 D(50,46,56,47) 71.7482 calculate D2E/DX2 analytically ! ! D130 D(51,46,56,47) -47.65 calculate D2E/DX2 analytically ! ! D131 D(62,46,56,47) -166.9417 calculate D2E/DX2 analytically ! ! D132 D(50,46,62,63) 121.1637 calculate D2E/DX2 analytically ! ! D133 D(50,46,62,64) -58.4678 calculate D2E/DX2 analytically ! ! D134 D(51,46,62,63) -120.3648 calculate D2E/DX2 analytically ! ! D135 D(51,46,62,64) 60.0037 calculate D2E/DX2 analytically ! ! D136 D(56,46,62,63) -0.2228 calculate D2E/DX2 analytically ! ! D137 D(56,46,62,64) -179.8543 calculate D2E/DX2 analytically ! ! D138 D(55,47,48,49) 91.5147 calculate D2E/DX2 analytically ! ! D139 D(55,47,48,52) -26.2075 calculate D2E/DX2 analytically ! ! D140 D(55,47,48,58) -148.913 calculate D2E/DX2 analytically ! ! D141 D(56,47,48,49) -24.6318 calculate D2E/DX2 analytically ! ! D142 D(56,47,48,52) -142.354 calculate D2E/DX2 analytically ! ! D143 D(56,47,48,58) 94.9405 calculate D2E/DX2 analytically ! ! D144 D(57,47,48,49) -146.6358 calculate D2E/DX2 analytically ! ! D145 D(57,47,48,52) 95.642 calculate D2E/DX2 analytically ! ! D146 D(57,47,48,58) -27.0634 calculate D2E/DX2 analytically ! ! D147 D(48,47,56,46) -41.1824 calculate D2E/DX2 analytically ! ! D148 D(55,47,56,46) -161.3041 calculate D2E/DX2 analytically ! ! D149 D(57,47,56,46) 79.793 calculate D2E/DX2 analytically ! ! D150 D(48,47,57,73) -139.7369 calculate D2E/DX2 analytically ! ! D151 D(55,47,57,73) -17.7761 calculate D2E/DX2 analytically ! ! D152 D(56,47,57,73) 97.0691 calculate D2E/DX2 analytically ! ! D153 D(47,48,49,50) 61.961 calculate D2E/DX2 analytically ! ! D154 D(47,48,49,53) -178.0608 calculate D2E/DX2 analytically ! ! D155 D(47,48,49,60) -61.8352 calculate D2E/DX2 analytically ! ! D156 D(52,48,49,50) 178.9459 calculate D2E/DX2 analytically ! ! D157 D(52,48,49,53) -61.0759 calculate D2E/DX2 analytically ! ! D158 D(52,48,49,60) 55.1497 calculate D2E/DX2 analytically ! ! D159 D(58,48,49,50) -60.3317 calculate D2E/DX2 analytically ! ! D160 D(58,48,49,53) 59.6465 calculate D2E/DX2 analytically ! ! D161 D(58,48,49,60) 175.8721 calculate D2E/DX2 analytically ! ! D162 D(47,48,58,59) 62.8688 calculate D2E/DX2 analytically ! ! D163 D(49,48,58,59) -177.0115 calculate D2E/DX2 analytically ! ! D164 D(52,48,58,59) -57.8041 calculate D2E/DX2 analytically ! ! D165 D(48,49,50,34) -152.3605 calculate D2E/DX2 analytically ! ! D166 D(48,49,50,46) -33.4528 calculate D2E/DX2 analytically ! ! D167 D(48,49,50,54) 85.8982 calculate D2E/DX2 analytically ! ! D168 D(53,49,50,34) 87.3953 calculate D2E/DX2 analytically ! ! D169 D(53,49,50,46) -153.697 calculate D2E/DX2 analytically ! ! D170 D(53,49,50,54) -34.3461 calculate D2E/DX2 analytically ! ! D171 D(60,49,50,34) -30.1876 calculate D2E/DX2 analytically ! ! D172 D(60,49,50,46) 88.72 calculate D2E/DX2 analytically ! ! D173 D(60,49,50,54) -151.929 calculate D2E/DX2 analytically ! ! D174 D(48,49,60,61) 86.4168 calculate D2E/DX2 analytically ! ! D175 D(50,49,60,61) -36.0173 calculate D2E/DX2 analytically ! ! D176 D(53,49,60,61) -155.2867 calculate D2E/DX2 analytically ! ! D177 D(47,57,73,69) 156.2614 calculate D2E/DX2 analytically ! ! D178 D(47,57,73,72) -84.3325 calculate D2E/DX2 analytically ! ! D179 D(47,57,73,77) 37.1384 calculate D2E/DX2 analytically ! ! D180 D(46,62,63,65) -173.5064 calculate D2E/DX2 analytically ! ! D181 D(64,62,63,65) 6.1076 calculate D2E/DX2 analytically ! ! D182 D(62,63,65,66) -55.981 calculate D2E/DX2 analytically ! ! D183 D(62,63,65,67) 65.2293 calculate D2E/DX2 analytically ! ! D184 D(62,63,65,68) -175.696 calculate D2E/DX2 analytically ! ! D185 D(74,69,73,57) -147.4874 calculate D2E/DX2 analytically ! ! D186 D(74,69,73,72) 91.1576 calculate D2E/DX2 analytically ! ! D187 D(74,69,73,77) -28.5349 calculate D2E/DX2 analytically ! ! D188 D(79,69,73,57) 96.7164 calculate D2E/DX2 analytically ! ! D189 D(79,69,73,72) -24.6386 calculate D2E/DX2 analytically ! ! D190 D(79,69,73,77) -144.3311 calculate D2E/DX2 analytically ! ! D191 D(86,69,73,57) -29.6016 calculate D2E/DX2 analytically ! ! D192 D(86,69,73,72) -150.9566 calculate D2E/DX2 analytically ! ! D193 D(86,69,73,77) 89.3509 calculate D2E/DX2 analytically ! ! D194 D(73,69,79,70) -39.1297 calculate D2E/DX2 analytically ! ! D195 D(74,69,79,70) -156.7115 calculate D2E/DX2 analytically ! ! D196 D(86,69,79,70) 88.7274 calculate D2E/DX2 analytically ! ! D197 D(73,69,86,87) 141.2273 calculate D2E/DX2 analytically ! ! D198 D(73,69,86,88) -40.4362 calculate D2E/DX2 analytically ! ! D199 D(74,69,86,87) -100.1634 calculate D2E/DX2 analytically ! ! D200 D(74,69,86,88) 78.1731 calculate D2E/DX2 analytically ! ! D201 D(79,69,86,87) 13.2539 calculate D2E/DX2 analytically ! ! D202 D(79,69,86,88) -168.4097 calculate D2E/DX2 analytically ! ! D203 D(78,70,71,72) 91.5067 calculate D2E/DX2 analytically ! ! D204 D(78,70,71,75) -28.5796 calculate D2E/DX2 analytically ! ! D205 D(78,70,71,82) -147.3118 calculate D2E/DX2 analytically ! ! D206 D(79,70,71,72) -26.68 calculate D2E/DX2 analytically ! ! D207 D(79,70,71,75) -146.7662 calculate D2E/DX2 analytically ! ! D208 D(79,70,71,82) 94.5016 calculate D2E/DX2 analytically ! ! D209 D(80,70,71,72) -147.2872 calculate D2E/DX2 analytically ! ! D210 D(80,70,71,75) 92.6266 calculate D2E/DX2 analytically ! ! D211 D(80,70,71,82) -26.1056 calculate D2E/DX2 analytically ! ! D212 D(71,70,79,69) 67.388 calculate D2E/DX2 analytically ! ! D213 D(78,70,79,69) -52.2407 calculate D2E/DX2 analytically ! ! D214 D(80,70,79,69) -169.042 calculate D2E/DX2 analytically ! ! D215 D(71,70,80,81) 32.5255 calculate D2E/DX2 analytically ! ! D216 D(78,70,80,81) 154.8329 calculate D2E/DX2 analytically ! ! D217 D(79,70,80,81) -88.5941 calculate D2E/DX2 analytically ! ! D218 D(70,71,72,73) -34.3959 calculate D2E/DX2 analytically ! ! D219 D(70,71,72,76) 82.0567 calculate D2E/DX2 analytically ! ! D220 D(70,71,72,84) -162.8425 calculate D2E/DX2 analytically ! ! D221 D(75,71,72,73) 85.1598 calculate D2E/DX2 analytically ! ! D222 D(75,71,72,76) -158.3875 calculate D2E/DX2 analytically ! ! D223 D(75,71,72,84) -43.2867 calculate D2E/DX2 analytically ! ! D224 D(82,71,72,73) -153.6328 calculate D2E/DX2 analytically ! ! D225 D(82,71,72,76) -37.1801 calculate D2E/DX2 analytically ! ! D226 D(82,71,72,84) 77.9206 calculate D2E/DX2 analytically ! ! D227 D(70,71,82,83) -172.1006 calculate D2E/DX2 analytically ! ! D228 D(72,71,82,83) -50.3188 calculate D2E/DX2 analytically ! ! D229 D(75,71,82,83) 70.3448 calculate D2E/DX2 analytically ! ! D230 D(71,72,73,57) -58.1886 calculate D2E/DX2 analytically ! ! D231 D(71,72,73,69) 61.3659 calculate D2E/DX2 analytically ! ! D232 D(71,72,73,77) -179.2322 calculate D2E/DX2 analytically ! ! D233 D(76,72,73,57) -174.4046 calculate D2E/DX2 analytically ! ! D234 D(76,72,73,69) -54.8501 calculate D2E/DX2 analytically ! ! D235 D(76,72,73,77) 64.5518 calculate D2E/DX2 analytically ! ! D236 D(84,72,73,57) 68.6447 calculate D2E/DX2 analytically ! ! D237 D(84,72,73,69) -171.8008 calculate D2E/DX2 analytically ! ! D238 D(84,72,73,77) -52.3988 calculate D2E/DX2 analytically ! ! D239 D(71,72,84,85) 63.0637 calculate D2E/DX2 analytically ! ! D240 D(73,72,84,85) -63.4853 calculate D2E/DX2 analytically ! ! D241 D(76,72,84,85) 178.7759 calculate D2E/DX2 analytically ! ! D242 D(69,86,87,89) -0.9503 calculate D2E/DX2 analytically ! ! D243 D(88,86,87,89) -179.3025 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 Sat Mar 29 16:42:30 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 -7.385922 0.827284 0.726495 2 6 0 -5.545257 -0.110897 -0.494350 3 6 0 -6.420064 -0.038132 -1.746207 4 6 0 -7.850362 -0.456236 -1.361561 5 6 0 -8.271013 0.232726 -0.090900 6 1 0 -6.032035 -0.746073 -2.482409 7 1 0 -8.514371 -0.150244 -2.183146 8 1 0 -9.321005 0.289149 0.176719 9 1 0 -5.616756 -1.103198 -0.035958 10 8 0 -6.036965 0.865243 0.483719 11 8 0 -4.245090 0.241390 -0.796263 12 8 0 -6.390523 1.239537 -2.350047 13 1 0 -6.576771 1.899371 -1.662243 14 8 0 -7.837494 -1.884223 -1.235919 15 1 0 -8.643141 -2.153346 -0.767278 16 6 0 -7.855354 1.575375 1.951079 17 8 0 -7.061614 1.658860 3.033821 18 8 0 -8.940316 2.113202 1.958670 19 6 0 -5.959853 0.764687 3.286825 20 1 0 -6.172414 -0.243020 2.917138 21 1 0 -5.040663 1.146194 2.839610 22 1 0 -5.868297 0.734986 4.374468 23 6 0 -2.207625 -1.055006 -0.613955 24 6 0 -0.866152 0.779053 -1.277970 25 6 0 -1.764342 1.797835 -0.546255 26 6 0 -2.499621 1.118631 0.620625 27 6 0 -3.206337 -0.155048 0.121060 28 1 0 -1.436712 -1.382580 0.101022 29 1 0 -2.514767 2.130189 -1.279213 30 1 0 -1.751674 0.837703 1.369684 31 1 0 -3.640054 -0.697926 0.966479 32 1 0 -0.472571 1.212680 -2.205830 33 8 0 -1.585147 -0.360277 -1.694309 34 8 0 0.202640 0.446024 -0.417377 35 8 0 -1.028081 2.897749 -0.043202 36 1 0 -0.289017 3.090162 -0.646698 37 8 0 -3.400516 1.987047 1.278095 38 1 0 -4.200358 2.048564 0.726211 39 6 0 -2.870540 -2.322962 -1.138756 40 8 0 -2.222231 -2.846383 -2.184674 41 8 0 -3.841890 -2.826802 -0.611243 42 6 0 -2.770040 -4.076797 -2.696203 43 1 0 -2.741124 -4.854612 -1.928945 44 1 0 -3.803885 -3.928103 -3.017006 45 1 0 -2.137594 -4.344129 -3.542424 46 6 0 2.600176 0.652751 -0.458206 47 6 0 3.729456 -1.271071 0.357478 48 6 0 2.961751 -2.042187 -0.752332 49 6 0 1.486944 -1.614914 -0.725651 50 6 0 1.369065 -0.094843 -1.030848 51 1 0 3.384413 0.681876 -1.222201 52 1 0 3.023571 -3.112977 -0.516092 53 1 0 0.929288 -2.176107 -1.479324 54 1 0 1.336334 0.059327 -2.113105 55 1 0 3.740251 -1.838734 1.291567 56 8 0 3.088275 -0.038193 0.701950 57 8 0 5.036257 -1.029351 -0.092725 58 8 0 3.469523 -1.774515 -2.043336 59 1 0 4.389771 -2.095223 -2.056893 60 8 0 0.914852 -1.958691 0.533104 61 1 0 1.094650 -1.224703 1.143369 62 6 0 2.214634 2.086668 -0.124328 63 8 0 2.399776 2.404736 1.154705 64 8 0 1.775339 2.835375 -0.977470 65 6 0 1.913168 3.708108 1.557062 66 1 0 2.356712 4.487830 0.934309 67 1 0 0.824863 3.725846 1.466416 68 1 0 2.220046 3.817780 2.596667 69 6 0 7.408365 -1.465156 0.089960 70 6 0 7.423968 0.889166 -0.453418 71 6 0 6.590824 1.303482 0.778812 72 6 0 6.289333 0.098095 1.687787 73 6 0 6.095317 -1.177581 0.855815 74 1 0 8.028050 -2.119172 0.714369 75 1 0 5.643174 1.734178 0.424765 76 1 0 7.174931 -0.055510 2.314949 77 1 0 5.868371 -2.021528 1.517207 78 1 0 6.761271 0.634069 -1.288532 79 8 0 8.205528 -0.297310 -0.125529 80 8 0 8.286778 1.868836 -0.875691 81 1 0 8.569314 2.356329 -0.078968 82 8 0 7.339989 2.285673 1.483776 83 1 0 6.880326 2.455697 2.321799 84 8 0 5.228115 0.378459 2.580586 85 1 0 4.419261 0.541789 2.053594 86 6 0 7.180974 -2.209866 -1.246435 87 8 0 7.982384 -1.787228 -2.231697 88 8 0 6.382359 -3.108266 -1.387986 89 1 0 8.535053 -1.065197 -1.856846 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1303371 0.0232152 0.0211801 Leave Link 202 at Sat Mar 29 16:42:30 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 7770.0895188120 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 Sat Mar 29 16:42:30 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= 1.00D-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= 704 704 704 704 704 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 16:42:32 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 Sat Mar 29 16:42:33 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom7d-213023/Gau-47081.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 Sat Mar 29 16:42:35 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= 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= -2856.97510665770 DIIS: error= 4.57D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97510665770 IErMin= 1 ErrMin= 4.57D-08 ErrMax= 4.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-12 BMatP= 3.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.66D-09 MaxDP=7.94D-07 OVMax= 1.10D-06 SCF Done: E(RB3LYP) = -2856.97510666 A.U. after 1 cycles NFock= 1 Conv=0.57D-08 -V/T= 2.0086 KE= 2.832507696808D+03 PE=-2.223234180031D+04 EE= 8.772769478031D+03 Leave Link 502 at Sat Mar 29 16:43:01 2014, MaxMem= 1048576000 cpu: 209.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 841 NBasis= 841 NAE= 196 NBE= 196 NFC= 0 NFV= 0 NROrb= 841 NOA= 196 NOB= 196 NVA= 645 NVB= 645 Leave Link 801 at Sat Mar 29 16:43:01 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 Sat Mar 29 16:43:05 2014, MaxMem= 1048576000 cpu: 24.2 (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 Sat Mar 29 16:43:05 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 Sat Mar 29 16:58:14 2014, MaxMem= 1048576000 cpu: 7255.3 (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= 650000000 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= 2.46D+02 3.66D+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= 6.50D+01 1.53D+00. 267 vectors produced by pass 2 Test12= 1.26D-13 1.00D-09 XBig12= 4.84D-01 6.80D-02. 267 vectors produced by pass 3 Test12= 1.26D-13 1.00D-09 XBig12= 2.23D-03 4.12D-03. 267 vectors produced by pass 4 Test12= 1.26D-13 1.00D-09 XBig12= 4.81D-06 1.22D-04. 236 vectors produced by pass 5 Test12= 1.26D-13 1.00D-09 XBig12= 5.42D-09 4.34D-06. 13 vectors produced by pass 6 Test12= 1.26D-13 1.00D-09 XBig12= 4.74D-12 1.09D-07. 3 vectors produced by pass 7 Test12= 1.26D-13 1.00D-09 XBig12= 4.17D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 1590 with 270 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 350.07 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 Sat Mar 29 18:23:01 2014, MaxMem= 1048576000 cpu: 40603.1 (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 -- -19.22238 -19.20995 -19.20652 -19.20394 -19.20298 Alpha occ. eigenvalues -- -19.19758 -19.19409 -19.19081 -19.18411 -19.18316 Alpha occ. eigenvalues -- -19.18259 -19.17655 -19.17554 -19.16776 -19.16761 Alpha occ. eigenvalues -- -19.16250 -19.16151 -19.15829 -19.15497 -19.15482 Alpha occ. eigenvalues -- -19.15044 -19.14930 -19.14629 -19.13481 -10.34580 Alpha occ. eigenvalues -- -10.34026 -10.32931 -10.32422 -10.31798 -10.31388 Alpha occ. eigenvalues -- -10.30526 -10.30254 -10.28720 -10.28261 -10.27908 Alpha occ. eigenvalues -- -10.27310 -10.27041 -10.26711 -10.26648 -10.26270 Alpha occ. eigenvalues -- -10.26066 -10.25861 -10.25828 -10.25469 -10.25275 Alpha occ. eigenvalues -- -10.24875 -10.24770 -10.24624 -10.24282 -10.24037 Alpha occ. eigenvalues -- -10.20434 -1.13410 -1.12620 -1.11963 -1.11388 Alpha occ. eigenvalues -- -1.11209 -1.09835 -1.09733 -1.09456 -1.06134 Alpha occ. eigenvalues -- -1.05840 -1.05463 -1.04513 -1.04327 -1.04166 Alpha occ. eigenvalues -- -1.03630 -1.03528 -1.03307 -1.03096 -1.03045 Alpha occ. eigenvalues -- -1.02828 -1.02653 -1.02362 -1.01696 -1.01256 Alpha occ. eigenvalues -- -0.82813 -0.81706 -0.81225 -0.80491 -0.78807 Alpha occ. eigenvalues -- -0.78534 -0.77910 -0.76847 -0.74644 -0.73451 Alpha occ. eigenvalues -- -0.72804 -0.70206 -0.69634 -0.68468 -0.68393 Alpha occ. eigenvalues -- -0.66974 -0.66683 -0.65540 -0.64934 -0.63150 Alpha occ. eigenvalues -- -0.61807 -0.60986 -0.60363 -0.59588 -0.58886 Alpha occ. eigenvalues -- -0.58030 -0.57486 -0.57157 -0.57116 -0.56517 Alpha occ. eigenvalues -- -0.55918 -0.55624 -0.54813 -0.54678 -0.54087 Alpha occ. eigenvalues -- -0.53809 -0.53427 -0.53030 -0.52792 -0.52379 Alpha occ. eigenvalues -- -0.51332 -0.51128 -0.50989 -0.50697 -0.50565 Alpha occ. eigenvalues -- -0.50226 -0.49809 -0.49438 -0.48996 -0.48905 Alpha occ. eigenvalues -- -0.48250 -0.47982 -0.47781 -0.47405 -0.46938 Alpha occ. eigenvalues -- -0.46707 -0.46473 -0.46248 -0.46018 -0.45772 Alpha occ. eigenvalues -- -0.45734 -0.45312 -0.44167 -0.44076 -0.43909 Alpha occ. eigenvalues -- -0.43393 -0.43290 -0.42883 -0.42582 -0.42415 Alpha occ. eigenvalues -- -0.41578 -0.41428 -0.41169 -0.40793 -0.40493 Alpha occ. eigenvalues -- -0.40234 -0.39903 -0.39793 -0.39318 -0.38922 Alpha occ. eigenvalues -- -0.38635 -0.38574 -0.37949 -0.37895 -0.37406 Alpha occ. eigenvalues -- -0.37011 -0.36736 -0.36590 -0.36281 -0.36241 Alpha occ. eigenvalues -- -0.36013 -0.35375 -0.35143 -0.34791 -0.34010 Alpha occ. eigenvalues -- -0.33940 -0.33660 -0.32909 -0.32675 -0.32660 Alpha occ. eigenvalues -- -0.32411 -0.32168 -0.32044 -0.31427 -0.31209 Alpha occ. eigenvalues -- -0.30820 -0.30325 -0.29920 -0.29683 -0.29205 Alpha occ. eigenvalues -- -0.28888 -0.28632 -0.28471 -0.28244 -0.28159 Alpha occ. eigenvalues -- -0.27960 -0.27358 -0.26994 -0.26826 -0.26033 Alpha occ. eigenvalues -- -0.25115 Alpha virt. eigenvalues -- -0.04657 -0.01973 -0.01567 -0.00400 0.03938 Alpha virt. eigenvalues -- 0.04108 0.04698 0.04901 0.06284 0.06561 Alpha virt. eigenvalues -- 0.06788 0.07358 0.07836 0.08182 0.08737 Alpha virt. eigenvalues -- 0.09248 0.09498 0.09786 0.10175 0.10617 Alpha virt. eigenvalues -- 0.10766 0.10899 0.11418 0.11482 0.11633 Alpha virt. eigenvalues -- 0.12139 0.12242 0.12410 0.12587 0.12702 Alpha virt. eigenvalues -- 0.13208 0.13449 0.13546 0.13683 0.13870 Alpha virt. eigenvalues -- 0.14326 0.14435 0.14854 0.15008 0.15037 Alpha virt. eigenvalues -- 0.15482 0.15560 0.15816 0.16181 0.16547 Alpha virt. eigenvalues -- 0.16666 0.16865 0.17014 0.17726 0.17880 Alpha virt. eigenvalues -- 0.18117 0.18554 0.18883 0.19071 0.19305 Alpha virt. eigenvalues -- 0.19648 0.20003 0.20075 0.20259 0.20592 Alpha virt. eigenvalues -- 0.20827 0.21581 0.21804 0.22182 0.22531 Alpha virt. eigenvalues -- 0.22602 0.23061 0.23369 0.24018 0.24166 Alpha virt. eigenvalues -- 0.24988 0.25635 0.25706 0.25842 0.26650 Alpha virt. eigenvalues -- 0.26818 0.27674 0.28362 0.28674 0.29291 Alpha virt. eigenvalues -- 0.29405 0.30433 0.30579 0.31510 0.31900 Alpha virt. eigenvalues -- 0.32281 0.32989 0.34154 0.34314 0.35480 Alpha virt. eigenvalues -- 0.35761 0.36170 0.39527 0.39648 0.40384 Alpha virt. eigenvalues -- 0.41430 0.42149 0.48079 0.48442 0.48751 Alpha virt. eigenvalues -- 0.49175 0.49366 0.49812 0.50193 0.50255 Alpha virt. eigenvalues -- 0.50790 0.50977 0.51279 0.51883 0.52518 Alpha virt. eigenvalues -- 0.53076 0.53520 0.53870 0.54200 0.54598 Alpha virt. eigenvalues -- 0.54962 0.55220 0.55575 0.55963 0.56265 Alpha virt. eigenvalues -- 0.56369 0.56619 0.56747 0.57003 0.57628 Alpha virt. eigenvalues -- 0.57722 0.57920 0.58365 0.58665 0.59034 Alpha virt. eigenvalues -- 0.59278 0.59577 0.59766 0.59948 0.61094 Alpha virt. eigenvalues -- 0.61456 0.61796 0.61989 0.62102 0.62161 Alpha virt. eigenvalues -- 0.62639 0.62853 0.63865 0.64117 0.64805 Alpha virt. eigenvalues -- 0.65710 0.65811 0.66023 0.66473 0.66920 Alpha virt. eigenvalues -- 0.67293 0.67743 0.67991 0.68378 0.68677 Alpha virt. eigenvalues -- 0.69164 0.69816 0.69967 0.70283 0.70799 Alpha virt. eigenvalues -- 0.71556 0.72281 0.72773 0.73044 0.73309 Alpha virt. eigenvalues -- 0.73939 0.74309 0.74646 0.75234 0.75726 Alpha virt. eigenvalues -- 0.76230 0.76575 0.77067 0.77781 0.78046 Alpha virt. eigenvalues -- 0.78181 0.78514 0.79411 0.79612 0.80191 Alpha virt. eigenvalues -- 0.80290 0.80523 0.80886 0.81063 0.81814 Alpha virt. eigenvalues -- 0.82148 0.82332 0.82484 0.82554 0.83029 Alpha virt. eigenvalues -- 0.83380 0.83560 0.83760 0.84477 0.84762 Alpha virt. eigenvalues -- 0.85039 0.85182 0.85608 0.86100 0.86897 Alpha virt. eigenvalues -- 0.87132 0.87534 0.87757 0.88343 0.88459 Alpha virt. eigenvalues -- 0.88701 0.89000 0.89440 0.89687 0.89878 Alpha virt. eigenvalues -- 0.90130 0.90694 0.90994 0.91070 0.91788 Alpha virt. eigenvalues -- 0.92120 0.92712 0.92963 0.93239 0.93774 Alpha virt. eigenvalues -- 0.93904 0.94258 0.95109 0.95390 0.95828 Alpha virt. eigenvalues -- 0.96134 0.96761 0.97344 0.97984 0.98189 Alpha virt. eigenvalues -- 0.98293 0.98566 0.99035 0.99628 1.00015 Alpha virt. eigenvalues -- 1.00325 1.00798 1.01368 1.01703 1.02347 Alpha virt. eigenvalues -- 1.02384 1.02841 1.03986 1.04093 1.04696 Alpha virt. eigenvalues -- 1.05406 1.05850 1.06753 1.06909 1.07492 Alpha virt. eigenvalues -- 1.07684 1.07804 1.07943 1.08396 1.08590 Alpha virt. eigenvalues -- 1.09689 1.10340 1.10498 1.11368 1.12304 Alpha virt. eigenvalues -- 1.12578 1.12914 1.13591 1.13750 1.14301 Alpha virt. eigenvalues -- 1.14710 1.15894 1.16145 1.16641 1.17064 Alpha virt. eigenvalues -- 1.17458 1.18094 1.18252 1.19177 1.19775 Alpha virt. eigenvalues -- 1.20335 1.20843 1.21176 1.21312 1.22646 Alpha virt. eigenvalues -- 1.23387 1.23967 1.24836 1.25462 1.26241 Alpha virt. eigenvalues -- 1.26802 1.27114 1.27363 1.29322 1.30094 Alpha virt. eigenvalues -- 1.30475 1.30871 1.31298 1.32126 1.32729 Alpha virt. eigenvalues -- 1.33514 1.33852 1.34111 1.34568 1.35218 Alpha virt. eigenvalues -- 1.36266 1.36779 1.37415 1.37653 1.38598 Alpha virt. eigenvalues -- 1.38783 1.39452 1.40610 1.40747 1.40965 Alpha virt. eigenvalues -- 1.41545 1.42405 1.43373 1.43409 1.43909 Alpha virt. eigenvalues -- 1.45021 1.45505 1.46567 1.47333 1.47644 Alpha virt. eigenvalues -- 1.48362 1.48484 1.49143 1.49525 1.50451 Alpha virt. eigenvalues -- 1.50523 1.51293 1.51764 1.52563 1.53508 Alpha virt. eigenvalues -- 1.53999 1.54682 1.54893 1.56087 1.56295 Alpha virt. eigenvalues -- 1.57440 1.57531 1.58614 1.59116 1.59535 Alpha virt. eigenvalues -- 1.60368 1.60483 1.61511 1.61642 1.62791 Alpha virt. eigenvalues -- 1.63151 1.63986 1.64038 1.64299 1.64857 Alpha virt. eigenvalues -- 1.65065 1.66506 1.66857 1.67490 1.67917 Alpha virt. eigenvalues -- 1.68226 1.68453 1.68804 1.69436 1.70238 Alpha virt. eigenvalues -- 1.70782 1.71063 1.71202 1.72154 1.72457 Alpha virt. eigenvalues -- 1.72945 1.73109 1.73212 1.73803 1.74388 Alpha virt. eigenvalues -- 1.74737 1.75148 1.76025 1.76408 1.76745 Alpha virt. eigenvalues -- 1.76824 1.77256 1.77914 1.78092 1.78398 Alpha virt. eigenvalues -- 1.78505 1.78826 1.79434 1.80342 1.80698 Alpha virt. eigenvalues -- 1.80846 1.81423 1.81965 1.82316 1.82680 Alpha virt. eigenvalues -- 1.83112 1.83438 1.84022 1.84398 1.84883 Alpha virt. eigenvalues -- 1.85129 1.85408 1.85481 1.86193 1.86666 Alpha virt. eigenvalues -- 1.87430 1.87826 1.88577 1.89094 1.89238 Alpha virt. eigenvalues -- 1.89920 1.90653 1.91424 1.91682 1.92069 Alpha virt. eigenvalues -- 1.92254 1.92796 1.93571 1.93863 1.94518 Alpha virt. eigenvalues -- 1.94703 1.95267 1.95677 1.96441 1.97266 Alpha virt. eigenvalues -- 1.97763 1.97952 1.98256 1.98841 1.98953 Alpha virt. eigenvalues -- 1.99264 1.99776 1.99966 2.00313 2.00855 Alpha virt. eigenvalues -- 2.01538 2.01593 2.02383 2.02793 2.04416 Alpha virt. eigenvalues -- 2.04666 2.05265 2.05650 2.06062 2.06287 Alpha virt. eigenvalues -- 2.07651 2.07878 2.08226 2.08692 2.09004 Alpha virt. eigenvalues -- 2.10033 2.10276 2.10430 2.10992 2.11117 Alpha virt. eigenvalues -- 2.11283 2.11802 2.12070 2.12597 2.13195 Alpha virt. eigenvalues -- 2.13659 2.13983 2.14206 2.14778 2.15624 Alpha virt. eigenvalues -- 2.16157 2.16401 2.16871 2.18050 2.18857 Alpha virt. eigenvalues -- 2.19644 2.20618 2.21139 2.21691 2.22134 Alpha virt. eigenvalues -- 2.22614 2.23039 2.23350 2.24132 2.24394 Alpha virt. eigenvalues -- 2.25359 2.26351 2.26811 2.27348 2.27944 Alpha virt. eigenvalues -- 2.28672 2.28793 2.29070 2.30316 2.30411 Alpha virt. eigenvalues -- 2.31414 2.32067 2.33088 2.33538 2.34185 Alpha virt. eigenvalues -- 2.34999 2.35828 2.36551 2.37293 2.37669 Alpha virt. eigenvalues -- 2.38721 2.39049 2.39287 2.39957 2.41775 Alpha virt. eigenvalues -- 2.42542 2.43160 2.43860 2.44488 2.44740 Alpha virt. eigenvalues -- 2.46491 2.46728 2.47336 2.47533 2.47756 Alpha virt. eigenvalues -- 2.48576 2.49416 2.49856 2.50308 2.51223 Alpha virt. eigenvalues -- 2.51898 2.52364 2.53305 2.53367 2.53959 Alpha virt. eigenvalues -- 2.54633 2.54904 2.55714 2.57035 2.57972 Alpha virt. eigenvalues -- 2.58127 2.58242 2.59218 2.60376 2.61141 Alpha virt. eigenvalues -- 2.61429 2.61808 2.63532 2.64074 2.64519 Alpha virt. eigenvalues -- 2.65112 2.66049 2.66369 2.67212 2.67771 Alpha virt. eigenvalues -- 2.68619 2.70058 2.70744 2.71375 2.72390 Alpha virt. eigenvalues -- 2.72585 2.73949 2.75151 2.75754 2.76384 Alpha virt. eigenvalues -- 2.77266 2.77754 2.79003 2.79695 2.80571 Alpha virt. eigenvalues -- 2.81649 2.81872 2.82620 2.83024 2.85587 Alpha virt. eigenvalues -- 2.86861 2.87137 2.88669 2.89210 2.89935 Alpha virt. eigenvalues -- 2.90326 2.90877 2.91278 2.92271 2.94171 Alpha virt. eigenvalues -- 2.94688 2.95240 2.96477 2.97177 2.97930 Alpha virt. eigenvalues -- 2.98604 2.99077 2.99423 3.00251 3.00999 Alpha virt. eigenvalues -- 3.01404 3.03675 3.04810 3.07042 3.08502 Alpha virt. eigenvalues -- 3.09116 3.10146 3.11037 3.12759 3.14083 Alpha virt. eigenvalues -- 3.17360 3.19300 3.19936 3.25128 3.73182 Alpha virt. eigenvalues -- 3.74245 3.77693 3.83126 3.86500 3.89042 Alpha virt. eigenvalues -- 3.92283 3.92665 3.94809 3.95314 3.97420 Alpha virt. eigenvalues -- 3.98712 4.01337 4.04152 4.07573 4.09445 Alpha virt. eigenvalues -- 4.09914 4.13547 4.15290 4.20120 4.22162 Alpha virt. eigenvalues -- 4.23271 4.24797 4.25813 4.26283 4.30615 Alpha virt. eigenvalues -- 4.32205 4.33387 4.34909 4.35724 4.35965 Alpha virt. eigenvalues -- 4.36413 4.38322 4.39677 4.40263 4.46832 Alpha virt. eigenvalues -- 4.47578 4.51780 4.52702 4.54003 4.55721 Alpha virt. eigenvalues -- 4.59830 4.63492 4.65784 4.68504 4.69996 Alpha virt. eigenvalues -- 4.73829 4.75803 4.77951 4.79060 4.92590 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.289184 2 C 0.347893 3 C 0.074124 4 C 0.089626 5 C -0.226943 6 H 0.175098 7 H 0.150578 8 H 0.173653 9 H 0.185761 10 O -0.564838 11 O -0.509343 12 O -0.619588 13 H 0.402604 14 O -0.624090 15 H 0.395239 16 C 0.558667 17 O -0.438272 18 O -0.440654 19 C -0.241144 20 H 0.151173 21 H 0.201207 22 H 0.171042 23 C 0.026045 24 C 0.285549 25 C 0.132342 26 C 0.117992 27 C 0.068241 28 H 0.201479 29 H 0.148071 30 H 0.151615 31 H 0.162322 32 H 0.151913 33 O -0.487466 34 O -0.512607 35 O -0.654039 36 H 0.421697 37 O -0.627769 38 H 0.412010 39 C 0.637450 40 O -0.435917 41 O -0.492119 42 C -0.223848 43 H 0.174530 44 H 0.179111 45 H 0.173145 46 C 0.012478 47 C 0.343438 48 C 0.063322 49 C 0.109530 50 C 0.119570 51 H 0.200560 52 H 0.155518 53 H 0.176736 54 H 0.173964 55 H 0.160142 56 O -0.538324 57 O -0.513688 58 O -0.645979 59 H 0.433248 60 O -0.633497 61 H 0.410409 62 C 0.652446 63 O -0.437899 64 O -0.512664 65 C -0.251678 66 H 0.178321 67 H 0.212841 68 H 0.173540 69 C -0.009044 70 C 0.320803 71 C 0.108279 72 C 0.102900 73 C 0.076303 74 H 0.197826 75 H 0.137867 76 H 0.160766 77 H 0.163090 78 H 0.153873 79 O -0.531466 80 O -0.610090 81 H 0.431097 82 O -0.661522 83 H 0.418072 84 O -0.661007 85 H 0.430270 86 C 0.618057 87 O -0.567847 88 O -0.475512 89 H 0.444224 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.289184 2 C 0.533655 3 C 0.249222 4 C 0.240204 5 C -0.053290 10 O -0.564838 11 O -0.509343 12 O -0.216983 14 O -0.228851 16 C 0.558667 17 O -0.438272 18 O -0.440654 19 C 0.282278 23 C 0.227525 24 C 0.437462 25 C 0.280413 26 C 0.269608 27 C 0.230563 33 O -0.487466 34 O -0.512607 35 O -0.232342 37 O -0.215759 39 C 0.637450 40 O -0.435917 41 O -0.492119 42 C 0.302938 46 C 0.213038 47 C 0.503581 48 C 0.218840 49 C 0.286266 50 C 0.293534 56 O -0.538324 57 O -0.513688 58 O -0.212731 60 O -0.223088 62 C 0.652446 63 O -0.437899 64 O -0.512664 65 C 0.313024 69 C 0.188782 70 C 0.474676 71 C 0.246146 72 C 0.263666 73 C 0.239394 79 O -0.531466 80 O -0.178993 82 O -0.243451 84 O -0.230737 86 C 0.618057 87 O -0.123623 88 O -0.475512 APT charges: 1 1 C 0.392779 2 C 0.938724 3 C 0.349064 4 C 0.485957 5 C -0.236927 6 H 0.000994 7 H -0.083711 8 H 0.051103 9 H -0.004653 10 O -0.899093 11 O -0.891453 12 O -0.549511 13 H 0.251342 14 O -0.594217 15 H 0.251987 16 C 1.248026 17 O -0.823549 18 O -0.769190 19 C 0.460359 20 H -0.024291 21 H 0.043843 22 H -0.023967 23 C 0.326254 24 C 1.004041 25 C 0.384706 26 C 0.456907 27 C 0.454679 28 H 0.031408 29 H -0.065302 30 H -0.024755 31 H -0.032359 32 H -0.070662 33 O -0.792553 34 O -0.944288 35 O -0.675362 36 H 0.335568 37 O -0.684351 38 H 0.316224 39 C 1.084399 40 O -0.830225 41 O -0.719857 42 C 0.492540 43 H -0.020674 44 H -0.016700 45 H -0.001495 46 C 0.307914 47 C 0.928490 48 C 0.383542 49 C 0.377752 50 C 0.489277 51 H 0.004905 52 H -0.061851 53 H -0.019875 54 H -0.022912 55 H -0.044186 56 O -0.856388 57 O -0.900149 58 O -0.622878 59 H 0.331805 60 O -0.608513 61 H 0.292969 62 C 1.066629 63 O -0.779015 64 O -0.757175 65 C 0.456141 66 H -0.010442 67 H 0.033462 68 H 0.001576 69 C 0.310163 70 C 0.886792 71 C 0.370920 72 C 0.383076 73 C 0.470788 74 H -0.016292 75 H -0.078584 76 H -0.026552 77 H -0.045305 78 H -0.043334 79 O -0.782812 80 O -0.672269 81 H 0.340171 82 O -0.624647 83 H 0.289716 84 O -0.665828 85 H 0.365025 86 C 1.039275 87 O -0.716698 88 O -0.741481 89 H 0.385039 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.392779 2 C 0.934071 3 C 0.350059 4 C 0.402246 5 C -0.185824 10 O -0.899093 11 O -0.891453 12 O -0.298169 14 O -0.342230 16 C 1.248026 17 O -0.823549 18 O -0.769190 19 C 0.455944 23 C 0.357662 24 C 0.933379 25 C 0.319404 26 C 0.432152 27 C 0.422319 33 O -0.792553 34 O -0.944288 35 O -0.339794 37 O -0.368127 39 C 1.084399 40 O -0.830225 41 O -0.719857 42 C 0.453671 46 C 0.312818 47 C 0.884304 48 C 0.321691 49 C 0.357877 50 C 0.466365 56 O -0.856388 57 O -0.900149 58 O -0.291073 60 O -0.315544 62 C 1.066629 63 O -0.779015 64 O -0.757175 65 C 0.480737 69 C 0.293871 70 C 0.843458 71 C 0.292336 72 C 0.356524 73 C 0.425483 79 O -0.782812 80 O -0.332098 82 O -0.334930 84 O -0.300803 86 C 1.039275 87 O -0.331659 88 O -0.741481 Electronic spatial extent (au): = 47287.9329 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7206 Y= -2.7555 Z= 2.4293 Tot= 5.9815 Quadrupole moment (field-independent basis, Debye-Ang): XX= -306.7225 YY= -295.2954 ZZ= -300.1432 XY= 36.8411 XZ= 34.2605 YZ= -3.2399 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0021 YY= 5.4250 ZZ= 0.5771 XY= 36.8411 XZ= 34.2605 YZ= -3.2399 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 250.7591 YYY= -17.2452 ZZZ= 125.6379 XYY= 46.6574 XXY= -247.0568 XXZ= 60.5517 XZZ= 17.8531 YZZ= -30.3821 YYZ= 33.4891 XYZ= 35.0807 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49942.6242 YYYY= -5659.8582 ZZZZ= -3847.5963 XXXY= 3044.6962 XXXZ= 2760.0155 YYYX= 1204.1996 YYYZ= -950.0395 ZZZX= 283.5606 ZZZY= -1055.3752 XXYY= -9667.4818 XXZZ= -9513.4436 YYZZ= -1554.4347 XXYZ= -1045.1397 YYXZ= 642.3086 ZZXY= 652.3906 N-N= 7.770089518812D+03 E-N=-2.223234177922D+04 KE= 2.832507696808D+03 Exact polarizability: 424.729 3.556 321.872 1.544 36.813 303.608 Approx polarizability: 518.069 15.121 470.472 3.566 23.450 487.817 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Mar 29 18:23:03 2014, MaxMem= 1048576000 cpu: 9.8 (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 Sat Mar 29 18:23:04 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 Sat Mar 29 18:23:04 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 Sat Mar 29 18:37:15 2014, MaxMem= 1048576000 cpu: 6793.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.85721929D+00-1.08410942D+00 9.55750388D-01 Polarizability= 4.24728608D+02 3.55621532D+00 3.21872439D+02 1.54393614D+00 3.68128400D+01 3.03608137D+02 Full mass-weighted force constant matrix: Low frequencies --- -6.3776 -2.8875 -0.0017 -0.0005 0.0009 2.2815 Low frequencies --- 8.9302 12.2416 14.9847 Diagonal vibrational polarizability: 942.6727238 450.4941256 423.8272385 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 -- 8.4072 11.8350 14.7075 Red. masses -- 7.8045 8.3803 7.3941 Frc consts -- 0.0003 0.0007 0.0009 IR Inten -- 1.0929 0.7404 1.9686 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.08 0.03 0.07 0.03 0.02 0.07 -0.01 2 6 0.00 0.01 0.00 0.00 -0.02 0.04 0.00 0.01 0.00 3 6 -0.03 0.05 0.03 -0.03 -0.06 0.05 0.01 0.06 -0.01 4 6 -0.02 0.02 0.05 -0.03 -0.02 0.10 -0.01 0.11 -0.03 5 6 0.01 -0.03 0.09 0.01 0.05 0.07 0.00 0.12 -0.03 6 1 -0.05 0.08 -0.01 -0.05 -0.10 0.08 -0.01 0.05 -0.02 7 1 -0.04 0.05 0.08 -0.03 -0.05 0.09 0.01 0.14 -0.04 8 1 0.02 -0.05 0.12 0.01 0.09 0.08 0.00 0.16 -0.05 9 1 0.01 0.00 -0.03 -0.01 0.00 0.08 -0.04 0.01 -0.02 10 8 0.02 -0.02 0.04 0.03 0.03 0.01 0.02 0.01 0.01 11 8 -0.01 0.02 -0.02 0.00 -0.05 0.00 0.01 -0.03 0.01 12 8 -0.05 0.07 0.07 -0.02 -0.09 0.00 0.07 0.06 0.00 13 1 -0.04 0.04 0.10 -0.01 -0.05 -0.03 0.08 0.06 0.01 14 8 -0.01 0.02 -0.01 -0.04 -0.01 0.17 -0.06 0.11 -0.04 15 1 0.01 0.00 0.01 -0.04 0.02 0.19 -0.09 0.13 -0.06 16 6 0.05 -0.10 0.12 0.07 0.14 0.00 0.03 0.08 -0.01 17 8 0.09 -0.11 0.10 0.08 0.14 0.00 0.01 0.01 0.01 18 8 0.04 -0.13 0.18 0.09 0.18 -0.01 0.06 0.14 -0.03 19 6 0.12 -0.08 0.03 0.04 0.10 0.02 -0.04 -0.06 0.01 20 1 0.14 -0.08 0.02 -0.01 0.10 0.05 -0.09 -0.04 -0.02 21 1 0.09 -0.04 0.01 0.05 0.05 0.01 -0.01 -0.10 0.04 22 1 0.17 -0.10 0.03 0.04 0.13 0.02 -0.07 -0.09 0.01 23 6 -0.01 0.01 -0.07 0.00 -0.04 -0.02 -0.01 -0.06 -0.01 24 6 0.00 0.01 -0.06 -0.01 -0.05 -0.05 0.01 -0.05 0.05 25 6 0.01 0.01 -0.05 0.00 -0.04 -0.05 0.01 -0.07 0.07 26 6 0.02 0.01 -0.05 0.02 -0.03 -0.03 0.01 -0.09 0.05 27 6 0.01 0.01 -0.04 0.01 -0.04 -0.01 -0.01 -0.07 0.01 28 1 0.00 0.00 -0.08 0.00 -0.05 -0.03 -0.02 -0.10 -0.01 29 1 0.00 0.01 -0.05 -0.01 -0.05 -0.04 0.02 -0.05 0.08 30 1 0.03 0.00 -0.06 0.03 -0.03 -0.04 0.01 -0.13 0.04 31 1 0.03 0.01 -0.04 0.02 -0.03 0.00 -0.02 -0.09 -0.01 32 1 0.00 0.01 -0.06 -0.02 -0.06 -0.06 0.02 -0.03 0.06 33 8 -0.01 0.02 -0.07 -0.01 -0.05 -0.03 0.00 -0.04 0.02 34 8 0.00 0.00 -0.07 0.00 -0.04 -0.06 0.00 -0.09 0.05 35 8 0.01 0.01 -0.06 0.01 -0.04 -0.07 0.02 -0.08 0.10 36 1 0.00 0.02 -0.08 0.01 -0.05 -0.07 0.00 -0.05 0.09 37 8 0.03 0.01 -0.03 0.04 -0.03 -0.02 0.02 -0.10 0.09 38 1 0.02 0.01 -0.01 0.03 -0.03 -0.01 0.02 -0.07 0.09 39 6 -0.02 0.02 -0.07 -0.02 -0.04 -0.01 -0.04 -0.03 -0.05 40 8 -0.07 0.05 -0.11 -0.05 -0.04 -0.02 -0.04 -0.01 -0.07 41 8 0.00 0.01 -0.04 -0.01 -0.03 0.01 -0.05 -0.03 -0.08 42 6 -0.09 0.06 -0.11 -0.07 -0.04 -0.01 -0.07 0.02 -0.12 43 1 -0.06 0.04 -0.14 -0.06 -0.04 -0.01 -0.09 -0.01 -0.15 44 1 -0.10 0.07 -0.06 -0.07 -0.04 0.01 -0.06 0.06 -0.12 45 1 -0.13 0.08 -0.15 -0.09 -0.05 -0.02 -0.07 0.04 -0.12 46 6 0.00 0.01 -0.07 0.00 -0.03 -0.05 0.00 -0.06 0.02 47 6 -0.02 0.02 -0.01 0.00 -0.03 -0.05 0.03 -0.04 0.02 48 6 0.00 0.01 -0.03 0.02 -0.02 -0.07 0.03 -0.05 0.03 49 6 0.00 0.00 -0.06 0.02 -0.03 -0.09 0.03 -0.07 0.03 50 6 0.00 0.00 -0.07 0.01 -0.03 -0.06 0.00 -0.07 0.03 51 1 0.01 -0.01 -0.06 0.01 -0.03 -0.04 0.00 -0.05 0.02 52 1 0.00 0.01 -0.02 0.03 -0.02 -0.09 0.04 -0.05 0.03 53 1 0.02 0.00 -0.07 0.03 -0.03 -0.10 0.03 -0.08 0.03 54 1 0.00 0.00 -0.07 0.01 -0.01 -0.06 -0.01 -0.07 0.03 55 1 -0.06 0.03 -0.01 -0.01 -0.04 -0.06 0.04 -0.04 0.02 56 8 -0.02 0.03 -0.05 -0.02 -0.04 -0.04 0.01 -0.05 0.02 57 8 -0.01 -0.01 0.02 0.00 -0.01 -0.02 0.02 -0.03 0.01 58 8 0.03 0.00 -0.02 0.04 0.01 -0.06 0.02 -0.05 0.02 59 1 0.03 0.00 0.01 0.05 0.03 -0.05 0.03 -0.03 0.03 60 8 -0.02 0.01 -0.07 0.01 -0.06 -0.10 0.03 -0.08 0.03 61 1 -0.06 0.02 -0.08 0.00 -0.06 -0.08 0.00 -0.07 0.03 62 6 0.00 0.02 -0.10 0.00 -0.03 -0.05 0.00 -0.06 0.02 63 8 0.03 0.05 -0.11 -0.01 -0.03 -0.05 0.02 -0.05 0.01 64 8 -0.01 0.00 -0.11 0.00 -0.03 -0.05 -0.03 -0.07 0.03 65 6 0.04 0.06 -0.14 -0.01 -0.03 -0.06 0.03 -0.05 0.02 66 1 0.03 0.04 -0.17 0.00 -0.03 -0.05 0.00 -0.05 0.00 67 1 0.04 0.06 -0.11 -0.01 -0.03 -0.07 0.03 -0.06 0.06 68 1 0.06 0.09 -0.15 -0.02 -0.03 -0.05 0.07 -0.04 0.01 69 6 -0.02 -0.01 0.13 0.01 0.04 0.00 0.04 0.08 0.02 70 6 0.01 -0.03 0.05 -0.03 0.07 0.12 -0.07 0.06 -0.07 71 6 -0.03 0.02 0.00 -0.06 -0.01 0.12 -0.08 0.07 -0.08 72 6 -0.07 0.05 0.03 -0.06 -0.06 0.05 -0.01 0.09 -0.03 73 6 -0.04 0.02 0.07 -0.01 -0.03 -0.01 0.03 0.05 0.01 74 1 -0.04 0.01 0.18 0.01 0.02 -0.02 0.07 0.14 0.05 75 1 -0.02 0.00 -0.05 -0.06 -0.01 0.12 -0.10 0.01 -0.09 76 1 -0.08 0.06 0.06 -0.07 -0.07 0.07 0.01 0.15 -0.05 77 1 -0.07 0.04 0.09 0.00 -0.06 -0.05 0.06 0.07 0.05 78 1 0.04 -0.05 0.03 0.00 0.10 0.09 -0.07 0.00 -0.06 79 8 0.00 -0.02 0.11 -0.01 0.07 0.08 -0.02 0.11 -0.04 80 8 0.03 -0.05 0.05 -0.03 0.11 0.19 -0.12 0.08 -0.12 81 1 0.01 -0.02 0.04 -0.06 0.07 0.22 -0.13 0.12 -0.14 82 8 -0.06 0.04 0.00 -0.10 -0.03 0.18 -0.12 0.13 -0.13 83 1 -0.08 0.06 -0.02 -0.12 -0.08 0.18 -0.11 0.13 -0.12 84 8 -0.09 0.08 -0.01 -0.08 -0.12 0.04 -0.01 0.08 -0.02 85 1 -0.07 0.07 -0.03 -0.07 -0.09 0.03 -0.02 0.03 -0.01 86 6 0.03 -0.06 0.15 0.05 0.10 -0.04 0.07 0.01 0.06 87 8 0.07 -0.10 0.16 0.06 0.17 0.00 0.04 0.00 0.03 88 8 0.04 -0.07 0.16 0.08 0.09 -0.10 0.11 -0.04 0.11 89 1 0.06 -0.09 0.15 0.04 0.17 0.05 0.00 0.05 -0.01 4 5 6 A A A Frequencies -- 17.6568 24.7153 25.3446 Red. masses -- 7.1875 6.1058 5.4996 Frc consts -- 0.0013 0.0022 0.0021 IR Inten -- 0.4875 0.4003 0.9687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.03 -0.02 0.02 0.04 0.03 0.02 2 6 -0.01 -0.05 0.05 0.02 0.00 -0.01 0.00 0.00 -0.02 3 6 -0.02 -0.12 0.05 -0.01 -0.05 0.01 -0.03 0.03 -0.01 4 6 -0.01 -0.11 0.08 0.01 -0.09 0.06 -0.03 0.06 0.02 5 6 -0.02 -0.02 0.03 0.02 -0.07 0.05 0.01 0.06 0.03 6 1 -0.02 -0.16 0.09 -0.01 -0.06 0.02 -0.06 0.03 -0.02 7 1 -0.02 -0.17 0.06 -0.02 -0.13 0.07 -0.04 0.09 0.03 8 1 -0.02 0.01 0.02 0.03 -0.10 0.08 0.02 0.08 0.05 9 1 0.01 -0.03 0.09 0.05 0.01 0.02 -0.01 0.00 -0.03 10 8 -0.01 -0.01 0.01 0.02 0.02 -0.02 0.04 0.00 0.00 11 8 -0.01 -0.05 0.03 0.01 0.02 -0.04 0.00 -0.02 -0.05 12 8 -0.03 -0.16 -0.02 -0.07 -0.06 -0.02 -0.01 0.04 0.01 13 1 -0.05 -0.12 -0.07 -0.07 -0.05 -0.03 0.01 0.03 0.01 14 8 -0.01 -0.10 0.18 0.06 -0.08 0.09 -0.07 0.06 0.00 15 1 -0.01 -0.07 0.19 0.09 -0.10 0.12 -0.07 0.08 0.01 16 6 0.00 0.10 -0.05 0.03 -0.01 0.01 0.08 0.02 0.04 17 8 -0.03 0.10 -0.03 0.06 0.05 -0.02 0.10 -0.02 0.03 18 8 0.03 0.16 -0.10 0.01 -0.05 0.03 0.10 0.05 0.07 19 6 -0.09 0.04 0.03 0.10 0.10 -0.02 0.09 -0.05 0.00 20 1 -0.14 0.04 0.05 0.13 0.08 0.01 0.06 -0.04 -0.02 21 1 -0.05 -0.03 0.05 0.08 0.11 -0.06 0.09 -0.06 -0.01 22 1 -0.12 0.06 0.03 0.14 0.13 -0.02 0.10 -0.07 -0.01 23 6 0.01 -0.01 -0.04 0.02 0.03 -0.05 0.01 0.00 -0.03 24 6 -0.02 0.04 0.02 0.05 0.01 -0.05 -0.01 0.01 -0.05 25 6 -0.03 0.00 0.05 0.04 0.03 -0.08 -0.02 0.00 -0.06 26 6 -0.01 -0.05 0.04 0.03 0.06 -0.08 -0.01 0.00 -0.05 27 6 0.00 -0.05 0.00 0.03 0.05 -0.05 0.00 -0.01 -0.04 28 1 0.02 -0.03 -0.05 0.01 0.02 -0.04 0.02 0.03 -0.02 29 1 -0.04 0.01 0.07 0.05 0.02 -0.10 -0.03 -0.02 -0.06 30 1 -0.01 -0.06 0.02 0.02 0.07 -0.07 0.00 0.00 -0.06 31 1 0.02 -0.08 -0.01 0.04 0.06 -0.04 0.00 -0.01 -0.04 32 1 -0.03 0.07 0.03 0.08 -0.01 -0.04 -0.01 0.00 -0.05 33 8 0.00 0.04 -0.01 0.04 0.02 -0.05 0.00 -0.01 -0.04 34 8 -0.01 0.03 0.00 0.02 0.01 -0.01 -0.01 0.03 -0.04 35 8 -0.05 0.00 0.08 0.03 0.04 -0.10 -0.04 0.02 -0.07 36 1 -0.05 0.02 0.09 0.07 0.01 -0.06 -0.01 0.00 -0.04 37 8 -0.02 -0.08 0.07 0.02 0.07 -0.11 0.00 0.00 -0.04 38 1 -0.03 -0.07 0.07 0.02 0.05 -0.11 -0.02 -0.02 -0.02 39 6 0.02 0.01 -0.08 0.00 0.04 -0.05 0.05 -0.03 -0.02 40 8 0.02 0.06 -0.11 -0.08 0.08 -0.11 0.17 -0.10 0.09 41 8 0.03 -0.02 -0.10 0.03 0.02 0.00 0.00 0.01 -0.09 42 6 0.02 0.08 -0.16 -0.11 0.10 -0.12 0.23 -0.14 0.11 43 1 0.03 0.04 -0.19 -0.05 0.07 -0.15 0.13 -0.08 0.18 44 1 0.02 0.08 -0.15 -0.14 0.11 -0.03 0.27 -0.16 -0.03 45 1 0.02 0.12 -0.17 -0.18 0.14 -0.18 0.34 -0.20 0.21 46 6 -0.01 0.06 0.00 0.02 -0.03 0.07 -0.01 0.02 0.02 47 6 0.00 0.04 -0.04 0.01 -0.04 0.06 -0.02 0.00 -0.02 48 6 0.01 0.06 -0.07 -0.01 -0.04 0.06 -0.02 0.02 -0.03 49 6 0.01 0.05 -0.06 0.00 -0.01 0.06 -0.01 0.02 -0.03 50 6 -0.01 0.06 -0.02 0.03 -0.01 0.04 0.00 0.03 -0.02 51 1 -0.01 0.08 -0.01 0.03 -0.01 0.09 -0.01 0.05 0.03 52 1 0.02 0.06 -0.10 -0.03 -0.04 0.07 -0.02 0.01 -0.05 53 1 0.01 0.07 -0.08 -0.01 -0.01 0.06 -0.02 0.03 -0.03 54 1 -0.01 0.09 -0.01 0.07 -0.03 0.04 0.02 0.04 -0.02 55 1 -0.02 0.02 -0.05 0.02 -0.04 0.06 -0.02 -0.02 -0.03 56 8 0.00 0.03 -0.02 0.00 -0.04 0.07 -0.02 -0.01 0.00 57 8 0.01 0.03 -0.01 -0.01 -0.03 0.04 -0.02 0.00 -0.01 58 8 0.02 0.11 -0.06 -0.01 -0.06 0.06 -0.01 0.04 -0.03 59 1 0.01 0.10 -0.06 -0.01 -0.07 0.06 -0.01 0.04 -0.03 60 8 0.01 0.01 -0.07 -0.02 0.01 0.06 -0.02 0.02 -0.03 61 1 -0.02 0.00 -0.05 0.03 0.00 0.06 0.02 0.00 -0.02 62 6 -0.03 0.04 0.04 0.01 -0.03 0.09 -0.04 0.00 0.06 63 8 -0.02 0.01 0.04 -0.08 -0.07 0.11 -0.12 -0.05 0.08 64 8 -0.04 0.06 0.06 0.08 0.00 0.08 0.01 0.04 0.06 65 6 -0.04 -0.01 0.08 -0.10 -0.08 0.12 -0.16 -0.08 0.11 66 1 -0.05 0.02 0.10 -0.04 -0.07 0.19 -0.12 -0.04 0.18 67 1 -0.04 -0.02 0.09 -0.09 -0.07 0.03 -0.15 -0.08 0.04 68 1 -0.03 -0.03 0.08 -0.18 -0.13 0.15 -0.23 -0.13 0.14 69 6 -0.01 -0.04 0.05 0.00 0.02 -0.02 -0.02 0.00 0.02 70 6 0.08 -0.06 -0.02 -0.07 0.02 -0.04 -0.02 -0.01 -0.01 71 6 0.06 0.00 -0.04 -0.04 0.01 -0.01 -0.03 0.00 -0.02 72 6 0.01 0.03 -0.02 0.01 0.00 0.00 -0.03 0.01 -0.01 73 6 -0.01 0.02 0.01 0.02 0.00 0.02 -0.02 0.01 0.00 74 1 -0.04 -0.04 0.08 0.04 0.04 -0.02 -0.02 0.01 0.03 75 1 0.08 0.01 -0.08 -0.06 -0.01 0.02 -0.03 -0.01 -0.04 76 1 0.00 0.02 0.00 0.03 0.03 -0.02 -0.02 0.02 -0.01 77 1 -0.06 0.04 0.02 0.05 -0.01 0.02 -0.03 0.01 0.01 78 1 0.09 -0.06 -0.02 -0.10 -0.01 -0.01 -0.01 -0.02 -0.02 79 8 0.03 -0.07 0.03 -0.03 0.04 -0.05 -0.02 0.00 0.00 80 8 0.12 -0.09 -0.02 -0.11 0.03 -0.08 -0.02 -0.01 -0.02 81 1 0.11 -0.08 -0.02 -0.10 0.05 -0.09 -0.03 0.00 -0.03 82 8 0.07 0.00 -0.06 -0.03 0.02 -0.04 -0.04 0.02 -0.03 83 1 0.06 0.03 -0.07 -0.01 0.03 -0.03 -0.04 0.02 -0.04 84 8 0.01 0.08 -0.04 0.03 -0.01 0.03 -0.02 0.02 -0.01 85 1 0.01 0.07 -0.05 0.01 -0.03 0.05 -0.03 0.00 -0.01 86 6 0.00 -0.07 0.06 -0.02 0.00 0.00 -0.01 -0.03 0.03 87 8 0.04 -0.13 0.07 -0.06 0.01 -0.03 0.00 -0.04 0.03 88 8 -0.03 -0.05 0.07 0.00 -0.03 0.04 -0.01 -0.03 0.04 89 1 0.05 -0.13 0.06 -0.07 0.03 -0.06 -0.01 -0.03 0.02 7 8 9 A A A Frequencies -- 26.4948 28.8950 42.5499 Red. masses -- 7.3118 6.0960 7.4213 Frc consts -- 0.0030 0.0030 0.0079 IR Inten -- 0.7740 1.3268 2.6190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.01 0.00 0.02 0.06 0.00 -0.03 2 6 0.02 0.02 0.03 0.01 -0.01 0.01 0.05 -0.04 -0.01 3 6 0.04 -0.02 0.01 -0.01 -0.04 0.02 0.06 -0.02 -0.02 4 6 0.05 -0.07 0.00 0.00 -0.04 0.04 0.05 0.02 -0.03 5 6 0.01 -0.07 -0.01 0.01 -0.02 0.03 0.05 0.04 -0.04 6 1 0.07 -0.02 0.03 -0.01 -0.05 0.03 0.05 -0.03 -0.01 7 1 0.05 -0.10 -0.01 -0.01 -0.06 0.04 0.07 0.03 -0.04 8 1 0.00 -0.10 -0.03 0.01 -0.01 0.04 0.05 0.07 -0.06 9 1 0.04 0.02 0.04 0.03 -0.01 0.02 0.03 -0.05 -0.01 10 8 -0.02 0.02 0.01 0.01 -0.01 0.01 0.06 -0.04 -0.01 11 8 0.02 0.06 0.04 0.00 0.00 -0.01 0.05 -0.06 0.00 12 8 0.00 -0.03 0.00 -0.03 -0.05 -0.01 0.11 -0.02 -0.02 13 1 -0.03 -0.03 -0.01 -0.03 -0.04 -0.02 0.11 -0.02 -0.02 14 8 0.09 -0.06 0.02 0.01 -0.04 0.08 0.01 0.02 -0.03 15 1 0.10 -0.09 0.01 0.01 -0.03 0.08 0.00 0.04 -0.04 16 6 -0.07 -0.02 -0.03 0.03 0.02 0.01 0.08 0.02 -0.03 17 8 -0.08 0.03 -0.02 0.02 0.00 0.01 0.05 -0.09 0.00 18 8 -0.09 -0.07 -0.05 0.04 0.04 0.00 0.13 0.11 -0.05 19 6 -0.05 0.08 0.01 0.00 -0.03 0.01 -0.01 -0.16 -0.01 20 1 -0.01 0.06 0.03 -0.02 -0.02 0.01 -0.06 -0.13 -0.06 21 1 -0.06 0.10 0.01 0.01 -0.05 0.02 0.02 -0.19 0.04 22 1 -0.06 0.11 0.01 0.00 -0.04 0.01 -0.05 -0.22 -0.01 23 6 0.02 0.06 0.04 0.02 0.02 -0.05 0.06 -0.02 0.04 24 6 0.01 0.06 0.02 0.01 0.05 0.01 -0.02 0.02 -0.01 25 6 0.03 0.06 0.05 0.01 0.03 0.03 -0.03 0.00 -0.01 26 6 0.02 0.06 0.04 0.00 -0.01 0.01 0.02 -0.01 0.02 27 6 0.02 0.06 0.04 0.01 -0.01 -0.03 0.04 -0.03 0.03 28 1 0.03 0.07 0.03 0.02 0.02 -0.06 0.07 0.01 0.03 29 1 0.03 0.08 0.05 0.01 0.04 0.03 -0.06 -0.02 0.01 30 1 0.01 0.06 0.05 0.00 -0.03 0.00 0.04 0.01 0.00 31 1 0.02 0.06 0.04 0.03 -0.03 -0.04 0.04 -0.03 0.03 32 1 -0.01 0.06 0.02 0.03 0.08 0.03 -0.05 0.02 -0.03 33 8 0.00 0.06 0.02 0.02 0.06 -0.03 0.02 -0.02 0.02 34 8 0.03 0.04 -0.01 0.00 0.02 0.02 0.01 0.08 -0.02 35 8 0.05 0.04 0.06 0.00 0.01 0.06 -0.05 0.03 -0.03 36 1 0.05 0.04 0.06 -0.02 0.05 0.04 -0.04 0.02 -0.03 37 8 0.01 0.06 0.03 0.00 -0.04 0.03 0.01 -0.04 0.04 38 1 0.02 0.06 0.01 -0.01 -0.03 0.03 -0.01 -0.05 0.06 39 6 0.04 0.04 0.05 0.06 0.03 -0.10 0.06 -0.04 0.08 40 8 0.07 0.02 0.08 0.17 0.01 -0.03 -0.07 0.03 -0.03 41 8 0.03 0.05 0.04 0.00 0.04 -0.21 0.16 -0.10 0.21 42 6 0.09 0.00 0.10 0.22 0.01 -0.08 -0.09 0.02 0.00 43 1 0.09 0.03 0.13 0.12 0.02 -0.06 0.10 -0.01 -0.04 44 1 0.10 -0.02 0.08 0.26 0.02 -0.21 -0.15 -0.02 0.19 45 1 0.12 -0.01 0.12 0.32 -0.01 0.00 -0.22 0.10 -0.12 46 6 0.02 -0.01 -0.03 0.00 -0.02 0.00 0.00 0.06 -0.02 47 6 -0.02 -0.06 -0.09 -0.03 0.00 0.06 -0.03 0.03 -0.02 48 6 -0.03 0.00 -0.12 -0.05 -0.03 0.09 -0.02 0.05 -0.03 49 6 -0.02 0.02 -0.10 -0.04 -0.01 0.07 -0.01 0.07 -0.04 50 6 0.00 0.04 -0.04 -0.02 -0.01 0.03 0.00 0.07 -0.03 51 1 0.02 0.00 -0.04 0.00 -0.06 0.00 0.01 0.06 -0.01 52 1 -0.04 -0.01 -0.16 -0.07 -0.02 0.13 -0.03 0.05 -0.05 53 1 -0.03 0.06 -0.11 -0.05 -0.02 0.09 -0.02 0.08 -0.05 54 1 -0.01 0.08 -0.04 -0.02 -0.05 0.02 0.01 0.08 -0.03 55 1 -0.04 -0.09 -0.10 -0.03 0.03 0.08 -0.05 0.03 -0.02 56 8 0.01 -0.05 -0.06 -0.02 0.01 0.02 -0.01 0.04 -0.02 57 8 0.00 -0.09 -0.07 -0.04 -0.02 0.03 -0.02 0.02 0.00 58 8 -0.02 0.05 -0.11 -0.05 -0.09 0.08 -0.01 0.07 -0.03 59 1 -0.01 0.07 -0.10 -0.05 -0.10 0.08 -0.02 0.04 -0.03 60 8 -0.02 -0.01 -0.11 -0.05 0.04 0.08 -0.02 0.06 -0.05 61 1 -0.01 -0.03 -0.08 -0.05 0.06 0.06 -0.02 0.06 -0.04 62 6 0.06 -0.01 0.01 0.03 0.01 -0.05 0.01 0.06 -0.01 63 8 0.09 -0.04 0.01 0.11 0.07 -0.08 0.00 0.05 -0.01 64 8 0.06 0.02 0.04 0.00 -0.03 -0.06 0.01 0.06 -0.01 65 6 0.12 -0.04 0.05 0.16 0.10 -0.12 -0.02 0.05 -0.01 66 1 0.13 -0.04 0.07 0.13 0.06 -0.19 -0.01 0.05 0.00 67 1 0.12 -0.02 0.07 0.15 0.11 -0.05 -0.02 0.04 -0.03 68 1 0.14 -0.08 0.05 0.23 0.15 -0.15 -0.04 0.04 0.00 69 6 0.00 0.00 0.03 -0.04 0.00 -0.02 -0.04 0.00 0.00 70 6 -0.10 0.00 -0.02 -0.09 0.01 0.01 -0.13 0.00 0.00 71 6 -0.14 -0.02 -0.04 -0.04 -0.01 0.04 -0.02 -0.01 0.07 72 6 -0.09 -0.03 -0.03 -0.02 -0.03 0.03 -0.03 -0.04 0.04 73 6 -0.03 -0.04 -0.02 -0.02 -0.02 0.01 -0.03 -0.01 0.01 74 1 0.02 0.06 0.07 -0.01 0.00 -0.04 -0.01 0.04 0.01 75 1 -0.16 -0.08 -0.06 -0.05 0.00 0.08 -0.02 0.05 0.15 76 1 -0.08 0.01 -0.03 -0.01 -0.03 0.02 -0.03 -0.06 0.04 77 1 -0.03 -0.04 -0.02 0.00 -0.03 0.01 -0.04 -0.03 -0.02 78 1 -0.07 -0.04 -0.03 -0.12 0.01 0.03 -0.20 -0.01 0.06 79 8 -0.05 0.04 0.01 -0.06 0.01 -0.04 -0.08 0.02 -0.07 80 8 -0.14 0.03 -0.02 -0.12 0.02 -0.02 -0.19 0.02 -0.08 81 1 -0.17 0.05 -0.02 -0.08 0.01 -0.03 -0.11 0.01 -0.10 82 8 -0.21 0.02 -0.04 -0.01 -0.03 0.03 0.08 -0.08 0.06 83 1 -0.21 -0.02 -0.03 0.01 -0.02 0.04 0.10 -0.01 0.05 84 8 -0.09 -0.06 -0.02 -0.01 -0.05 0.04 -0.04 -0.07 0.05 85 1 -0.10 -0.07 -0.02 -0.01 -0.02 0.05 -0.03 -0.03 0.04 86 6 0.08 -0.06 0.05 -0.07 0.01 -0.02 -0.07 -0.05 0.04 87 8 0.08 -0.04 0.05 -0.11 0.03 -0.04 -0.16 -0.03 -0.03 88 8 0.15 -0.12 0.07 -0.05 -0.01 0.00 -0.03 -0.10 0.11 89 1 0.02 0.01 0.04 -0.11 0.04 -0.06 -0.17 0.01 -0.08 10 11 12 A A A Frequencies -- 49.7309 57.8022 58.0275 Red. masses -- 7.2554 6.2949 6.8150 Frc consts -- 0.0106 0.0124 0.0135 IR Inten -- 3.1216 6.3225 0.8801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 0.00 0.00 0.01 0.04 -0.03 0.02 2 6 -0.03 0.02 0.01 0.02 0.01 0.04 0.06 -0.02 0.05 3 6 -0.03 0.02 0.01 0.04 0.01 0.03 0.10 0.04 0.03 4 6 -0.03 0.01 0.01 0.04 0.00 0.00 0.09 0.03 -0.03 5 6 -0.03 -0.01 0.02 0.01 0.00 -0.01 0.06 0.00 -0.02 6 1 -0.02 0.04 0.01 0.06 0.02 0.03 0.12 0.07 0.01 7 1 -0.03 0.02 0.01 0.05 -0.01 -0.02 0.11 0.06 -0.04 8 1 -0.03 -0.02 0.02 0.01 0.01 -0.04 0.05 0.02 -0.06 9 1 -0.03 0.01 0.01 0.03 0.00 0.03 0.05 -0.04 0.01 10 8 -0.04 0.01 0.02 0.00 -0.01 0.05 0.05 -0.06 0.08 11 8 -0.03 0.02 0.02 0.02 0.03 0.05 0.07 -0.01 0.08 12 8 -0.04 0.03 0.03 0.05 0.02 0.04 0.14 0.07 0.09 13 1 -0.04 0.02 0.04 -0.01 0.01 0.03 0.10 0.03 0.11 14 8 -0.02 0.01 -0.02 0.05 0.00 0.01 0.08 0.03 -0.09 15 1 -0.02 0.00 -0.02 0.05 -0.01 -0.01 0.08 0.01 -0.10 16 6 -0.06 -0.01 0.02 -0.03 0.00 -0.01 -0.02 -0.01 -0.01 17 8 -0.04 0.09 -0.01 -0.08 -0.03 0.03 0.00 0.17 -0.04 18 8 -0.11 -0.10 0.03 -0.02 0.03 -0.04 -0.08 -0.13 -0.03 19 6 0.01 0.16 0.02 -0.09 -0.04 0.05 0.02 0.24 0.09 20 1 0.05 0.13 0.08 -0.09 -0.03 0.03 0.07 0.19 0.20 21 1 -0.01 0.17 -0.02 -0.08 -0.04 0.07 0.02 0.21 0.06 22 1 0.03 0.22 0.02 -0.11 -0.04 0.05 0.00 0.37 0.09 23 6 -0.04 -0.02 -0.02 0.02 0.01 0.01 0.05 -0.03 -0.01 24 6 0.00 -0.04 0.00 0.00 0.02 0.01 0.00 0.00 -0.02 25 6 0.01 -0.03 0.00 -0.01 0.02 0.01 0.01 -0.03 0.02 26 6 0.00 -0.02 0.00 0.03 0.01 0.03 0.08 -0.06 0.05 27 6 -0.02 -0.01 -0.01 0.03 0.01 0.03 0.07 -0.05 0.05 28 1 -0.05 -0.04 -0.02 0.02 0.00 0.00 0.08 -0.04 -0.04 29 1 0.02 -0.02 0.00 -0.03 -0.01 0.02 -0.03 -0.04 0.06 30 1 -0.01 -0.03 0.00 0.06 0.01 0.01 0.12 -0.06 0.01 31 1 -0.02 -0.01 0.00 0.04 0.00 0.04 0.09 -0.07 0.04 32 1 0.00 -0.04 0.00 0.00 0.03 0.01 -0.02 0.01 -0.02 33 8 -0.02 -0.02 -0.01 0.01 0.02 0.01 0.00 -0.01 -0.02 34 8 0.00 -0.06 -0.01 0.00 0.02 0.01 0.01 -0.01 -0.03 35 8 0.02 -0.04 0.01 -0.02 0.04 -0.03 0.01 -0.01 0.00 36 1 0.01 -0.03 0.00 -0.05 0.06 -0.06 -0.01 -0.01 -0.03 37 8 0.01 -0.01 -0.01 0.04 -0.01 0.06 0.10 -0.08 0.10 38 1 0.02 0.01 -0.02 0.04 0.01 0.07 0.09 -0.05 0.11 39 6 -0.05 0.00 -0.04 0.01 0.03 -0.02 0.05 -0.03 -0.02 40 8 0.01 -0.05 0.02 0.03 0.03 -0.01 0.04 0.00 -0.04 41 8 -0.12 0.05 -0.11 -0.01 0.04 -0.05 0.06 -0.05 -0.01 42 6 0.01 -0.04 0.01 0.02 0.06 -0.05 0.05 0.00 -0.05 43 1 -0.11 -0.02 0.03 -0.03 0.04 -0.07 0.07 -0.02 -0.07 44 1 0.05 0.00 -0.11 0.03 0.09 -0.09 0.04 -0.01 -0.03 45 1 0.08 -0.10 0.08 0.04 0.06 -0.03 0.03 0.03 -0.07 46 6 0.01 0.01 -0.02 0.00 0.02 -0.07 -0.01 -0.02 -0.01 47 6 0.05 0.03 -0.03 0.03 0.03 -0.01 -0.05 -0.01 0.02 48 6 0.08 0.03 -0.05 -0.02 -0.01 0.06 -0.01 -0.02 -0.01 49 6 0.07 -0.01 -0.05 -0.02 0.01 0.10 -0.01 -0.01 -0.06 50 6 0.02 -0.01 -0.03 -0.01 -0.02 0.01 0.00 -0.01 -0.04 51 1 0.00 0.03 -0.02 -0.03 0.03 -0.10 0.02 -0.02 0.02 52 1 0.11 0.03 -0.08 -0.01 0.00 0.10 -0.03 -0.02 0.01 53 1 0.09 -0.02 -0.07 -0.06 -0.04 0.16 0.01 -0.01 -0.08 54 1 0.01 0.01 -0.02 -0.04 -0.09 0.00 0.01 0.01 -0.04 55 1 0.04 0.02 -0.04 0.02 0.09 0.02 -0.05 -0.01 0.01 56 8 0.03 0.02 -0.03 0.07 0.07 -0.07 -0.07 -0.02 0.01 57 8 0.06 0.06 0.00 0.03 -0.05 -0.05 -0.05 0.03 0.04 58 8 0.08 0.08 -0.05 -0.07 -0.06 0.02 0.03 -0.04 0.01 59 1 0.08 0.07 -0.06 -0.06 -0.01 0.01 0.02 -0.07 0.03 60 8 0.07 -0.06 -0.07 0.04 0.09 0.15 -0.05 -0.02 -0.08 61 1 0.03 -0.06 -0.05 0.05 0.14 0.09 -0.06 -0.03 -0.06 62 6 -0.02 0.00 -0.01 -0.06 0.02 -0.09 -0.03 -0.01 -0.02 63 8 -0.01 0.00 -0.01 -0.20 0.00 -0.07 -0.08 -0.02 -0.01 64 8 -0.04 -0.01 -0.01 -0.01 0.00 -0.12 0.01 -0.01 -0.04 65 6 -0.04 -0.01 -0.01 -0.30 -0.04 -0.07 -0.11 -0.03 -0.02 66 1 -0.06 0.00 -0.01 -0.34 0.00 -0.06 -0.11 -0.02 -0.02 67 1 -0.04 -0.03 0.01 -0.30 -0.12 -0.10 -0.10 -0.04 -0.04 68 1 -0.03 0.00 -0.01 -0.34 -0.02 -0.06 -0.12 -0.02 -0.02 69 6 0.05 0.04 0.01 0.05 -0.01 -0.02 -0.07 -0.01 0.01 70 6 -0.07 0.04 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 71 6 0.09 0.03 0.12 -0.01 -0.04 0.01 -0.03 0.01 -0.02 72 6 0.04 -0.01 0.06 0.00 -0.06 -0.01 -0.04 0.03 0.01 73 6 0.05 0.02 0.01 0.03 -0.05 -0.04 -0.05 0.02 0.03 74 1 0.08 0.09 0.04 0.05 0.01 0.00 -0.07 -0.04 -0.02 75 1 0.11 0.16 0.24 -0.01 -0.05 0.02 -0.03 0.00 -0.04 76 1 0.02 -0.05 0.08 0.01 -0.06 -0.02 -0.04 0.04 0.01 77 1 0.04 0.00 -0.02 0.03 -0.06 -0.06 -0.06 0.04 0.05 78 1 -0.18 0.02 0.10 0.00 -0.01 0.00 0.00 0.00 -0.01 79 8 -0.01 0.06 -0.08 0.02 0.01 -0.01 -0.04 -0.03 0.02 80 8 -0.15 0.05 -0.11 -0.02 0.02 0.02 0.02 -0.03 0.01 81 1 -0.02 0.04 -0.15 -0.03 0.01 0.03 0.00 -0.02 0.02 82 8 0.28 -0.11 0.11 -0.02 -0.04 0.03 -0.05 0.04 -0.03 83 1 0.29 0.04 0.08 -0.03 -0.07 0.04 -0.06 0.04 -0.03 84 8 0.01 -0.05 0.04 0.00 -0.09 -0.01 -0.04 0.06 -0.01 85 1 0.03 -0.02 0.02 0.01 -0.04 -0.01 -0.04 0.03 -0.01 86 6 0.02 -0.04 0.06 0.10 -0.04 -0.01 -0.12 0.03 -0.01 87 8 -0.09 -0.02 -0.02 0.11 -0.02 0.00 -0.12 0.03 -0.01 88 8 0.08 -0.11 0.17 0.14 -0.07 -0.01 -0.16 0.07 -0.02 89 1 -0.12 0.04 -0.08 0.07 0.00 0.00 -0.08 -0.01 0.00 13 14 15 A A A Frequencies -- 62.3805 74.7989 80.1258 Red. masses -- 6.5603 5.4722 6.6314 Frc consts -- 0.0150 0.0180 0.0251 IR Inten -- 2.8313 1.0914 1.5352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 -0.03 -0.04 0.03 0.02 0.04 -0.04 2 6 -0.04 -0.07 -0.03 -0.03 -0.01 -0.02 0.01 0.08 -0.06 3 6 -0.05 0.00 -0.02 -0.07 0.09 0.01 -0.01 0.01 -0.05 4 6 -0.07 0.06 -0.02 -0.04 0.00 0.01 0.02 -0.04 0.01 5 6 -0.03 0.03 0.00 -0.04 0.00 0.01 0.03 -0.06 0.02 6 1 -0.09 0.01 -0.05 -0.05 0.19 -0.08 -0.01 0.00 -0.04 7 1 -0.06 0.13 -0.01 -0.07 -0.04 0.02 -0.03 -0.07 0.03 8 1 -0.02 0.07 0.01 -0.05 0.08 -0.03 0.04 -0.16 0.09 9 1 -0.06 -0.08 -0.06 0.00 -0.06 -0.11 -0.02 0.11 -0.01 10 8 0.00 -0.08 0.01 -0.02 -0.12 0.09 0.01 0.14 -0.13 11 8 -0.03 -0.10 -0.05 -0.04 0.03 -0.03 0.01 0.05 -0.05 12 8 0.00 0.02 0.02 -0.14 0.15 0.14 -0.08 0.00 -0.09 13 1 0.01 0.01 0.03 -0.41 0.06 0.15 0.09 0.02 -0.07 14 8 -0.15 0.05 -0.09 0.05 0.00 0.01 0.09 -0.04 0.01 15 1 -0.15 0.08 -0.08 0.11 -0.04 0.08 0.11 -0.08 0.03 16 6 0.02 -0.01 0.01 -0.04 0.03 -0.01 0.07 0.01 -0.01 17 8 0.10 0.16 -0.06 -0.12 -0.02 0.05 0.16 0.04 -0.08 18 8 -0.03 -0.11 0.05 0.01 0.12 -0.10 0.05 -0.03 0.07 19 6 0.13 0.21 0.01 -0.11 0.00 0.08 0.12 -0.01 -0.12 20 1 0.15 0.17 0.12 -0.10 -0.02 0.12 0.09 0.02 -0.18 21 1 0.11 0.19 -0.05 -0.11 -0.02 0.06 0.14 -0.01 -0.09 22 1 0.15 0.32 0.01 -0.11 0.05 0.08 0.12 -0.08 -0.12 23 6 0.01 -0.03 0.01 0.00 0.04 -0.04 -0.01 0.05 0.02 24 6 -0.02 0.00 0.03 0.01 0.01 -0.02 -0.01 0.03 0.08 25 6 -0.06 -0.02 0.01 0.02 0.02 -0.02 0.02 0.03 0.13 26 6 -0.08 -0.03 -0.01 -0.02 0.03 -0.04 -0.04 0.00 0.07 27 6 -0.04 -0.05 -0.02 -0.02 0.02 -0.05 -0.03 0.03 0.00 28 1 0.00 0.00 0.04 0.00 0.08 -0.03 0.00 0.07 0.02 29 1 -0.04 -0.03 -0.01 0.04 0.04 -0.04 0.05 0.11 0.13 30 1 -0.10 -0.01 0.01 -0.05 0.03 -0.02 -0.07 -0.04 0.09 31 1 -0.04 -0.06 -0.02 -0.01 0.02 -0.04 -0.08 0.01 -0.04 32 1 -0.02 0.01 0.04 0.04 0.02 -0.01 0.01 0.07 0.10 33 8 0.02 -0.01 0.03 -0.01 0.04 -0.04 -0.04 0.08 0.02 34 8 -0.02 0.04 0.04 0.00 -0.04 -0.02 -0.02 -0.07 0.05 35 8 -0.09 -0.01 0.04 0.03 0.00 0.01 0.06 -0.04 0.22 36 1 -0.08 0.01 0.06 0.03 0.01 0.00 0.00 0.05 0.17 37 8 -0.11 -0.03 -0.05 -0.04 0.04 -0.08 -0.03 0.01 0.07 38 1 -0.11 -0.08 -0.05 -0.03 0.01 -0.10 -0.02 0.04 0.05 39 6 0.06 -0.05 0.01 0.07 -0.01 0.00 0.03 0.02 0.04 40 8 0.01 0.04 -0.06 0.02 0.06 -0.07 0.00 0.07 0.00 41 8 0.13 -0.14 0.07 0.17 -0.12 0.10 0.09 -0.04 0.10 42 6 0.06 0.03 -0.08 0.13 -0.02 0.00 0.07 0.02 0.04 43 1 0.21 -0.02 -0.13 0.39 -0.02 -0.01 0.25 0.01 0.02 44 1 0.01 -0.04 0.05 0.05 -0.18 0.19 0.02 -0.08 0.16 45 1 -0.01 0.13 -0.17 0.03 0.10 -0.11 0.00 0.10 -0.04 46 6 -0.01 0.04 0.00 0.00 -0.04 0.00 -0.04 -0.04 -0.04 47 6 0.01 0.02 -0.01 0.01 -0.03 0.01 -0.01 -0.01 -0.02 48 6 -0.03 0.03 0.02 0.01 -0.04 0.01 0.00 -0.03 -0.01 49 6 -0.02 0.03 0.07 0.01 -0.04 -0.01 -0.01 -0.06 0.00 50 6 -0.02 0.03 0.05 0.00 -0.04 -0.01 -0.04 -0.06 0.00 51 1 -0.04 0.04 -0.03 0.01 -0.05 0.00 -0.05 -0.03 -0.05 52 1 -0.02 0.03 0.01 0.01 -0.04 0.02 0.02 -0.03 0.00 53 1 -0.06 0.03 0.11 0.02 -0.04 -0.02 0.00 -0.07 -0.01 54 1 -0.04 0.00 0.04 0.01 -0.04 -0.01 -0.09 -0.06 0.00 55 1 0.01 0.04 0.00 0.02 -0.02 0.01 -0.01 0.00 -0.02 56 8 0.05 0.05 -0.02 -0.02 -0.04 0.00 -0.03 -0.01 -0.04 57 8 0.02 -0.03 -0.04 0.00 0.00 0.01 -0.01 0.01 -0.02 58 8 -0.07 0.03 0.00 0.03 -0.06 0.01 -0.02 -0.03 -0.02 59 1 -0.06 0.07 -0.02 0.03 -0.06 0.02 -0.01 -0.02 -0.02 60 8 0.03 0.06 0.10 -0.01 -0.05 -0.02 0.00 -0.08 0.00 61 1 0.03 0.08 0.08 -0.01 -0.05 -0.01 -0.03 -0.07 -0.01 62 6 -0.01 0.04 0.01 0.00 -0.04 -0.01 -0.08 -0.04 -0.05 63 8 0.05 0.05 0.00 0.00 -0.04 -0.01 -0.09 -0.04 -0.05 64 8 -0.06 0.03 0.03 0.02 -0.04 -0.01 -0.10 -0.06 -0.06 65 6 0.06 0.05 0.01 0.00 -0.04 0.00 -0.12 -0.06 -0.03 66 1 0.03 0.05 -0.01 0.00 -0.04 -0.01 -0.24 -0.05 -0.10 67 1 0.05 0.04 0.04 0.00 -0.04 0.00 -0.13 -0.13 0.08 68 1 0.08 0.06 0.00 0.01 -0.04 -0.01 -0.02 -0.02 -0.07 69 6 0.03 -0.01 -0.02 0.01 0.02 0.01 -0.01 0.01 0.01 70 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.01 71 6 -0.02 -0.03 -0.01 0.03 0.02 0.01 0.02 0.03 0.01 72 6 0.01 -0.05 -0.02 0.00 0.02 0.00 -0.04 0.03 -0.01 73 6 0.02 -0.04 -0.03 0.01 0.02 0.01 -0.02 0.02 -0.01 74 1 0.03 0.00 0.00 0.01 0.02 0.01 -0.02 0.01 0.02 75 1 -0.03 -0.06 -0.01 0.05 0.06 0.03 0.05 0.08 0.02 76 1 0.02 -0.05 -0.03 -0.01 0.01 0.02 -0.06 0.01 0.03 77 1 0.02 -0.05 -0.05 0.01 0.02 0.01 -0.03 0.03 -0.01 78 1 0.01 -0.01 -0.01 -0.01 0.00 0.02 -0.01 0.02 0.02 79 8 0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.01 0.01 80 8 -0.01 0.01 0.02 0.00 0.01 -0.03 0.01 0.00 0.00 81 1 -0.02 0.00 0.03 0.02 0.01 -0.04 0.03 0.00 -0.01 82 8 -0.05 -0.02 0.00 0.08 -0.01 0.01 0.08 -0.02 0.03 83 1 -0.04 -0.07 0.02 0.07 0.04 0.00 0.06 0.03 0.01 84 8 0.02 -0.07 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.04 85 1 0.02 -0.03 0.01 -0.01 0.01 -0.03 -0.05 0.03 -0.07 86 6 0.07 -0.03 -0.01 0.01 0.02 0.01 -0.01 0.01 0.01 87 8 0.10 -0.03 0.00 0.02 0.02 0.01 -0.01 0.02 0.01 88 8 0.10 -0.05 -0.02 0.01 0.02 0.00 0.00 0.00 0.01 89 1 0.07 -0.01 0.01 0.02 0.02 0.01 -0.01 0.02 0.01 16 17 18 A A A Frequencies -- 82.7570 83.9854 91.4811 Red. masses -- 7.8269 6.6093 6.7009 Frc consts -- 0.0316 0.0275 0.0330 IR Inten -- 3.5311 2.7941 0.6087 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 0.05 -0.08 0.01 0.02 -0.03 0.00 2 6 0.00 0.01 -0.04 0.03 0.02 -0.07 0.02 -0.02 0.01 3 6 -0.03 0.05 -0.02 0.00 0.10 -0.04 0.03 -0.01 0.00 4 6 0.00 -0.03 0.01 0.06 -0.07 0.00 0.03 -0.01 -0.01 5 6 0.01 -0.05 0.02 0.05 -0.13 0.04 0.02 -0.02 0.00 6 1 -0.02 0.12 -0.07 0.02 0.22 -0.14 0.03 0.00 0.00 7 1 -0.04 -0.06 0.03 -0.02 -0.12 0.05 0.03 0.01 -0.01 8 1 0.01 -0.05 0.02 0.06 -0.15 0.05 0.02 -0.02 -0.01 9 1 0.00 -0.01 -0.08 0.02 -0.01 -0.13 0.02 -0.03 -0.01 10 8 0.01 -0.03 0.00 0.04 -0.04 -0.01 0.02 -0.03 0.02 11 8 0.00 0.01 -0.04 0.03 0.01 -0.05 0.02 -0.01 0.01 12 8 -0.10 0.09 0.05 -0.14 0.17 0.11 0.04 0.00 0.02 13 1 -0.19 0.04 0.08 -0.23 0.07 0.18 0.05 0.00 0.03 14 8 0.09 -0.03 -0.01 0.24 -0.08 -0.06 0.03 -0.01 -0.04 15 1 0.13 -0.08 0.04 0.32 -0.19 0.02 0.03 -0.02 -0.04 16 6 0.02 0.01 -0.02 0.08 0.02 -0.04 0.02 0.00 -0.01 17 8 0.02 0.02 -0.02 0.09 0.08 -0.06 0.03 0.03 -0.02 18 8 0.04 0.05 -0.04 0.10 0.07 -0.08 0.03 0.00 -0.02 19 6 0.00 0.00 0.00 0.03 0.02 0.01 0.01 0.01 0.02 20 1 -0.01 0.00 0.01 -0.01 0.02 0.03 -0.01 0.01 0.03 21 1 0.01 -0.01 0.00 0.07 -0.05 0.02 0.02 -0.02 0.03 22 1 0.00 0.02 0.00 0.00 0.05 0.01 -0.01 0.03 0.02 23 6 -0.01 -0.01 0.00 -0.02 -0.04 -0.01 0.01 -0.01 -0.01 24 6 0.01 -0.02 0.02 -0.03 -0.02 0.00 -0.04 0.02 -0.04 25 6 0.00 -0.02 0.01 -0.04 -0.03 0.01 -0.04 0.01 -0.03 26 6 -0.02 -0.01 0.00 0.00 -0.05 0.01 0.02 -0.01 0.00 27 6 -0.02 0.00 -0.02 -0.01 -0.03 -0.02 0.02 -0.01 0.01 28 1 -0.03 -0.02 0.02 -0.03 -0.06 0.00 0.02 -0.01 -0.02 29 1 0.02 -0.01 0.00 -0.05 -0.04 0.02 -0.07 -0.01 -0.01 30 1 -0.03 -0.02 0.01 0.02 -0.07 -0.01 0.05 0.00 -0.03 31 1 -0.04 0.00 -0.03 -0.05 -0.03 -0.04 0.03 -0.01 0.01 32 1 0.01 -0.02 0.02 -0.03 -0.02 0.00 -0.05 0.01 -0.05 33 8 0.01 -0.02 0.01 0.00 -0.04 0.00 -0.02 0.00 -0.02 34 8 0.01 -0.02 0.02 -0.02 0.02 0.01 -0.03 0.05 -0.04 35 8 0.00 -0.02 0.03 -0.05 -0.02 0.00 -0.05 0.03 -0.05 36 1 -0.01 0.00 0.02 -0.04 -0.02 0.01 -0.02 -0.01 -0.03 37 8 -0.02 -0.01 -0.01 0.01 -0.07 0.06 0.02 -0.03 0.04 38 1 -0.01 0.00 -0.02 0.01 -0.02 0.07 0.01 -0.02 0.06 39 6 -0.02 -0.01 0.00 -0.06 -0.02 -0.01 -0.01 0.00 0.00 40 8 -0.01 -0.02 0.01 -0.04 -0.09 0.03 -0.01 -0.03 0.01 41 8 -0.03 0.00 -0.01 -0.11 0.04 -0.04 -0.04 0.03 -0.02 42 6 -0.02 -0.02 0.01 -0.10 -0.07 0.04 -0.05 -0.01 0.01 43 1 -0.05 -0.01 0.02 -0.23 -0.03 0.08 -0.14 0.00 0.02 44 1 -0.02 -0.01 -0.01 -0.06 0.01 -0.05 -0.03 0.04 -0.05 45 1 -0.01 -0.04 0.02 -0.05 -0.16 0.11 -0.03 -0.06 0.04 46 6 0.01 0.02 -0.01 -0.02 0.04 0.03 -0.03 -0.02 -0.04 47 6 0.04 0.02 -0.03 -0.02 0.03 0.01 -0.03 -0.03 -0.04 48 6 0.04 0.03 -0.02 -0.02 0.04 0.01 -0.10 -0.06 0.02 49 6 0.03 0.01 0.02 -0.02 0.03 0.02 -0.09 0.00 0.06 50 6 0.01 0.00 0.01 -0.02 0.03 0.02 -0.05 -0.01 -0.02 51 1 -0.01 0.04 -0.03 -0.03 0.05 0.02 -0.04 -0.03 -0.05 52 1 0.07 0.03 -0.05 -0.01 0.03 -0.01 -0.13 -0.05 0.06 53 1 0.02 0.00 0.04 -0.03 0.03 0.03 -0.14 -0.02 0.11 54 1 0.00 -0.01 0.01 -0.01 0.03 0.02 -0.05 -0.06 -0.02 55 1 0.03 0.02 -0.03 -0.02 0.02 0.01 0.00 -0.01 -0.03 56 8 0.06 0.03 -0.03 0.00 0.03 0.02 -0.03 -0.03 -0.05 57 8 0.05 0.00 -0.02 -0.02 0.01 0.00 -0.05 -0.03 -0.09 58 8 0.00 0.07 -0.03 -0.03 0.06 0.01 -0.15 -0.13 -0.02 59 1 -0.01 0.05 -0.08 -0.02 0.07 0.00 -0.14 -0.09 -0.03 60 8 0.08 0.00 0.04 0.00 0.03 0.03 -0.06 0.09 0.10 61 1 0.05 0.02 0.02 -0.01 0.04 0.02 0.04 0.09 0.07 62 6 -0.01 0.01 -0.01 -0.02 0.04 0.03 0.02 -0.02 0.01 63 8 0.00 0.02 -0.01 0.03 0.05 0.02 0.08 -0.09 0.02 64 8 -0.03 0.00 -0.01 -0.06 0.03 0.04 0.02 0.03 0.06 65 6 -0.02 0.01 -0.01 0.04 0.06 0.01 0.13 -0.10 0.11 66 1 -0.05 0.02 -0.02 0.04 0.05 0.00 0.19 -0.07 0.19 67 1 -0.02 -0.01 0.01 0.04 0.07 0.02 0.13 -0.03 0.06 68 1 0.00 0.03 -0.02 0.05 0.07 0.01 0.09 -0.20 0.13 69 6 0.03 -0.02 -0.02 -0.01 -0.01 -0.01 -0.02 0.05 0.00 70 6 0.09 0.03 0.01 -0.05 -0.02 -0.01 0.07 0.07 0.02 71 6 -0.03 -0.03 -0.04 -0.02 -0.02 0.01 0.07 0.08 0.01 72 6 0.05 -0.02 -0.02 -0.01 -0.02 0.01 -0.09 0.07 -0.06 73 6 0.04 -0.02 -0.01 -0.01 -0.01 -0.01 -0.05 0.06 -0.06 74 1 0.04 -0.02 -0.02 -0.01 -0.01 0.00 -0.05 0.06 0.05 75 1 -0.06 -0.15 -0.11 -0.03 -0.01 0.03 0.14 0.22 0.01 76 1 0.07 0.00 -0.05 0.00 -0.02 0.00 -0.15 0.02 0.01 77 1 0.03 -0.02 -0.02 -0.02 -0.02 -0.02 -0.05 0.07 -0.04 78 1 0.16 0.14 -0.08 -0.06 -0.06 0.01 0.06 0.11 0.01 79 8 0.03 -0.03 -0.05 -0.02 0.00 0.01 0.01 0.04 0.01 80 8 0.17 0.03 0.19 -0.08 -0.01 -0.06 0.12 0.04 0.05 81 1 0.09 -0.03 0.26 -0.07 0.01 -0.07 0.15 -0.01 0.06 82 8 -0.21 0.09 -0.01 0.00 -0.02 -0.01 0.18 -0.05 0.09 83 1 -0.20 -0.11 0.04 0.02 0.00 -0.01 0.12 0.03 0.05 84 8 0.07 -0.02 0.02 0.00 -0.03 0.02 -0.15 0.11 -0.14 85 1 0.06 -0.01 0.04 0.00 -0.01 0.03 -0.12 0.08 -0.19 86 6 -0.07 -0.06 0.02 0.03 0.00 -0.02 0.03 0.01 0.02 87 8 -0.35 0.08 -0.14 0.15 -0.07 0.05 -0.05 0.08 -0.02 88 8 0.04 -0.18 0.19 -0.03 0.06 -0.08 0.13 -0.08 0.07 89 1 -0.30 0.09 -0.22 0.13 -0.07 0.08 -0.07 0.10 -0.03 19 20 21 A A A Frequencies -- 101.6672 109.0012 111.6356 Red. masses -- 5.3000 7.8128 7.2051 Frc consts -- 0.0323 0.0547 0.0529 IR Inten -- 5.0981 6.1545 1.2941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 -0.02 0.03 -0.01 0.00 0.02 0.05 -0.02 2 6 -0.01 0.10 0.01 0.04 -0.03 0.02 0.03 0.02 0.01 3 6 0.00 0.04 0.00 0.06 -0.02 0.01 0.05 0.03 0.00 4 6 0.01 0.02 0.02 0.05 0.01 -0.01 0.06 0.02 0.00 5 6 0.00 0.04 0.01 0.03 0.03 -0.03 0.03 0.07 -0.05 6 1 0.01 0.02 0.03 0.06 -0.03 0.02 0.06 0.03 0.00 7 1 -0.01 -0.05 0.02 0.06 -0.01 -0.03 0.05 -0.07 -0.03 8 1 0.00 -0.04 0.04 0.03 0.07 -0.06 0.02 0.09 -0.07 9 1 -0.04 0.13 0.08 0.06 -0.04 -0.01 0.01 0.02 0.01 10 8 -0.03 0.18 -0.06 0.03 -0.06 0.04 0.03 0.03 0.01 11 8 0.00 0.05 0.00 0.03 0.01 0.02 0.03 0.00 0.01 12 8 -0.03 0.02 -0.03 0.10 -0.02 0.00 0.06 0.02 -0.01 13 1 0.15 0.05 -0.01 -0.01 -0.02 -0.04 -0.05 0.02 -0.04 14 8 0.07 0.02 0.10 0.04 0.01 0.01 0.12 0.02 0.11 15 1 0.06 0.01 0.07 0.05 0.02 0.04 0.14 0.03 0.15 16 6 -0.07 0.01 0.02 0.02 -0.01 0.00 -0.01 -0.01 0.00 17 8 -0.06 0.00 0.02 -0.01 -0.04 0.02 -0.05 -0.06 0.04 18 8 -0.11 -0.08 0.07 0.04 0.02 -0.03 -0.02 -0.03 0.01 19 6 -0.06 -0.02 -0.03 0.04 0.02 0.02 0.02 0.01 -0.01 20 1 -0.07 0.00 -0.09 0.08 0.00 0.04 0.08 0.01 -0.02 21 1 -0.06 0.00 -0.01 0.01 0.05 0.00 -0.01 0.08 -0.03 22 1 -0.06 -0.08 -0.03 0.05 0.04 0.02 0.05 0.01 -0.01 23 6 -0.01 -0.02 -0.10 0.01 0.02 0.01 0.01 -0.01 0.02 24 6 -0.02 -0.01 -0.07 -0.01 0.00 0.00 -0.01 -0.03 0.01 25 6 -0.02 -0.03 -0.04 0.00 0.03 -0.04 -0.03 -0.01 -0.06 26 6 0.06 -0.07 -0.02 0.01 0.06 -0.02 0.01 0.03 -0.02 27 6 0.01 -0.03 -0.05 0.03 0.03 0.02 0.02 0.01 0.02 28 1 0.00 -0.02 -0.11 0.04 0.03 -0.02 0.01 -0.01 0.02 29 1 -0.06 -0.04 -0.01 0.00 0.00 -0.05 -0.04 -0.09 -0.08 30 1 0.12 -0.13 -0.09 0.01 0.10 0.00 0.02 0.07 -0.02 31 1 0.02 -0.06 -0.06 0.04 0.04 0.04 0.01 0.03 0.03 32 1 -0.01 0.01 -0.07 0.05 -0.01 0.02 0.04 -0.05 0.02 33 8 -0.02 0.00 -0.09 -0.04 0.03 -0.02 -0.01 -0.03 0.01 34 8 -0.03 0.00 -0.06 -0.06 -0.08 0.04 -0.06 -0.06 0.06 35 8 -0.03 -0.01 -0.07 -0.01 0.05 -0.08 -0.08 0.06 -0.15 36 1 0.01 -0.05 -0.03 0.03 0.00 -0.05 0.00 -0.04 -0.09 37 8 0.13 -0.11 0.11 -0.01 0.07 -0.06 0.00 0.04 -0.04 38 1 0.12 0.02 0.14 -0.01 0.03 -0.07 0.01 0.04 -0.05 39 6 0.01 -0.05 -0.06 0.01 0.03 0.01 0.02 -0.01 0.01 40 8 -0.05 -0.03 -0.10 0.03 0.03 0.02 0.04 0.02 0.01 41 8 0.08 -0.09 0.04 0.00 0.02 -0.01 0.01 -0.03 -0.01 42 6 0.05 -0.14 0.05 0.02 0.05 -0.02 0.05 0.05 -0.07 43 1 0.39 -0.12 0.06 -0.04 0.04 -0.03 0.04 0.00 -0.11 44 1 -0.06 -0.34 0.32 0.04 0.09 -0.07 0.05 0.07 -0.07 45 1 -0.12 -0.04 -0.10 0.06 0.05 0.00 0.05 0.10 -0.08 46 6 -0.01 0.02 0.01 -0.08 -0.05 0.06 -0.05 -0.03 0.05 47 6 0.01 0.02 0.01 0.00 -0.01 -0.03 0.00 -0.04 -0.02 48 6 0.00 0.01 0.03 0.00 -0.01 -0.04 0.00 0.03 -0.06 49 6 0.00 0.01 0.03 -0.02 -0.07 0.02 -0.01 -0.05 0.05 50 6 0.00 0.00 -0.01 -0.06 -0.07 0.05 -0.05 -0.05 0.07 51 1 -0.01 0.04 0.01 -0.07 -0.03 0.07 -0.08 -0.01 0.02 52 1 0.00 0.01 0.04 0.06 -0.01 -0.08 0.10 0.01 -0.19 53 1 -0.01 -0.01 0.06 -0.02 -0.07 0.02 -0.05 -0.05 0.09 54 1 0.03 -0.02 -0.02 -0.05 -0.06 0.05 -0.05 -0.06 0.07 55 1 0.02 0.03 0.01 0.06 -0.06 -0.06 -0.03 -0.08 -0.05 56 8 0.00 0.02 0.01 -0.07 -0.07 0.05 0.00 -0.04 0.02 57 8 0.00 0.02 -0.01 -0.03 0.11 -0.05 0.00 -0.05 0.01 58 8 -0.02 -0.01 0.02 -0.05 0.06 -0.04 -0.07 0.22 -0.06 59 1 -0.01 -0.01 0.02 -0.05 0.09 -0.08 -0.06 0.26 -0.15 60 8 0.01 0.05 0.05 0.02 -0.12 0.02 0.09 -0.08 0.09 61 1 0.05 0.06 0.04 0.09 -0.18 0.06 0.14 -0.10 0.10 62 6 -0.02 0.02 0.03 -0.09 -0.06 0.05 -0.08 -0.04 0.04 63 8 0.04 0.02 0.03 -0.01 0.01 0.01 0.03 0.03 0.01 64 8 -0.06 0.02 0.06 -0.16 -0.10 0.04 -0.19 -0.10 0.05 65 6 0.06 0.02 0.04 0.04 0.05 -0.05 0.03 0.05 -0.04 66 1 0.09 0.02 0.06 0.06 0.00 -0.10 0.04 0.02 -0.07 67 1 0.06 0.05 0.02 0.04 0.09 -0.03 0.03 0.06 -0.05 68 1 0.05 0.00 0.05 0.06 0.10 -0.06 0.03 0.08 -0.04 69 6 0.01 0.01 -0.02 -0.03 0.06 -0.09 0.01 -0.04 0.06 70 6 0.00 0.02 0.00 0.01 0.13 -0.01 0.00 -0.10 0.01 71 6 0.00 0.00 0.00 0.00 0.04 0.03 0.00 -0.02 -0.02 72 6 0.02 -0.01 0.00 0.01 0.00 -0.03 -0.04 0.00 0.01 73 6 0.01 0.00 -0.02 -0.01 0.05 -0.08 -0.01 -0.03 0.04 74 1 0.01 0.02 -0.01 -0.01 0.12 -0.05 -0.02 -0.08 0.05 75 1 -0.02 -0.03 0.01 0.00 0.05 0.05 0.01 -0.01 -0.04 76 1 0.04 -0.02 -0.02 0.02 -0.03 -0.05 -0.05 0.02 0.03 77 1 0.01 -0.01 -0.03 -0.01 0.02 -0.12 -0.03 -0.01 0.06 78 1 0.01 0.05 -0.02 0.01 0.27 -0.06 0.00 -0.19 0.04 79 8 0.00 0.01 -0.04 -0.04 0.06 -0.17 0.02 -0.05 0.13 80 8 0.01 0.03 0.03 0.06 0.15 0.14 -0.03 -0.12 -0.10 81 1 0.00 0.01 0.05 0.04 0.05 0.21 -0.01 -0.05 -0.15 82 8 -0.03 0.01 0.01 -0.02 0.01 0.10 0.03 -0.02 -0.06 83 1 -0.02 -0.04 0.03 -0.01 -0.09 0.13 0.01 0.07 -0.09 84 8 0.04 -0.03 0.02 0.03 -0.03 0.00 -0.06 0.03 -0.03 85 1 0.03 0.00 0.04 0.01 -0.03 0.03 -0.05 0.00 -0.05 86 6 0.01 -0.02 0.00 -0.02 -0.07 -0.01 0.02 0.04 0.01 87 8 0.03 -0.06 -0.01 0.11 -0.30 0.00 -0.07 0.21 0.00 88 8 0.00 -0.02 0.02 -0.10 -0.02 0.06 0.08 0.00 -0.04 89 1 0.02 -0.05 -0.03 0.08 -0.24 -0.08 -0.05 0.16 0.07 22 23 24 A A A Frequencies -- 117.1231 117.7234 126.2024 Red. masses -- 5.2252 4.1752 3.6627 Frc consts -- 0.0422 0.0341 0.0344 IR Inten -- 7.2598 3.0155 5.0579 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 -0.05 0.03 0.01 -0.04 0.00 0.01 0.01 2 6 -0.02 0.04 -0.03 0.02 -0.04 -0.04 -0.01 0.02 0.01 3 6 -0.01 0.06 -0.03 0.02 0.00 -0.04 -0.01 0.01 0.01 4 6 0.01 0.01 0.00 0.02 0.03 -0.03 0.00 0.00 0.02 5 6 -0.01 0.10 -0.06 0.00 0.17 -0.12 0.01 -0.04 0.04 6 1 0.00 0.10 -0.06 0.02 0.01 -0.04 -0.01 0.01 0.01 7 1 -0.02 -0.14 -0.03 0.02 -0.12 -0.09 -0.01 0.03 0.04 8 1 -0.01 0.11 -0.06 -0.01 0.31 -0.19 0.01 -0.09 0.07 9 1 -0.07 0.04 -0.03 0.06 -0.08 -0.12 -0.03 0.04 0.05 10 8 0.00 0.06 -0.04 0.04 -0.14 0.07 0.00 0.07 -0.03 11 8 0.01 -0.04 -0.02 0.01 0.01 -0.04 0.00 -0.02 0.00 12 8 -0.06 0.08 0.00 0.04 0.00 -0.06 -0.02 0.01 0.02 13 1 -0.20 0.05 -0.01 -0.39 -0.02 -0.16 0.11 0.01 0.05 14 8 0.13 0.03 0.18 0.06 0.04 0.20 -0.01 -0.01 -0.04 15 1 0.17 0.02 0.24 0.12 0.11 0.34 -0.02 -0.03 -0.07 16 6 -0.02 0.00 0.00 0.01 -0.04 -0.01 -0.01 0.01 0.01 17 8 -0.03 -0.04 0.00 -0.02 -0.05 0.01 -0.05 -0.03 0.04 18 8 -0.05 -0.06 0.04 -0.01 -0.07 0.00 0.00 0.03 -0.01 19 6 0.02 0.00 -0.06 0.06 0.04 0.02 0.00 0.02 -0.01 20 1 0.06 0.01 -0.10 0.12 0.01 0.07 0.04 0.02 -0.02 21 1 0.00 0.06 -0.06 0.02 0.08 -0.02 -0.03 0.07 -0.03 22 1 0.05 -0.04 -0.06 0.09 0.10 0.02 0.03 0.00 -0.01 23 6 -0.01 -0.07 0.11 0.01 0.02 -0.05 0.01 -0.01 0.03 24 6 -0.01 -0.06 0.05 0.01 0.03 -0.01 0.00 -0.02 -0.02 25 6 -0.04 -0.06 0.00 0.03 0.02 0.04 0.02 -0.01 -0.02 26 6 -0.04 -0.03 0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.01 27 6 -0.04 -0.04 0.04 0.01 0.00 -0.04 0.00 0.00 0.01 28 1 -0.05 -0.06 0.16 0.02 0.01 -0.07 0.01 0.02 0.03 29 1 -0.04 -0.10 -0.01 0.05 0.09 0.05 0.02 -0.01 -0.02 30 1 -0.06 -0.01 0.04 -0.04 -0.01 0.02 0.00 0.01 0.00 31 1 -0.09 -0.01 0.03 0.01 -0.02 -0.05 0.00 0.01 0.02 32 1 -0.06 -0.09 0.01 0.01 0.05 0.00 -0.01 -0.03 -0.03 33 8 0.05 -0.11 0.12 0.00 0.04 -0.04 -0.01 -0.02 0.01 34 8 0.04 0.05 0.03 0.00 -0.01 -0.02 0.02 -0.02 -0.04 35 8 -0.06 -0.02 -0.04 0.06 -0.05 0.13 0.02 -0.02 -0.01 36 1 -0.07 -0.03 -0.06 0.03 0.02 0.11 0.06 -0.05 0.03 37 8 -0.05 -0.01 -0.02 -0.05 -0.01 -0.04 0.01 0.03 -0.04 38 1 -0.04 -0.01 -0.04 -0.04 -0.06 -0.06 0.02 0.03 -0.05 39 6 0.02 -0.07 0.06 -0.01 0.02 -0.03 0.03 -0.02 0.04 40 8 0.07 -0.01 0.06 -0.05 -0.04 -0.02 0.03 0.00 0.02 41 8 -0.01 -0.10 -0.01 -0.01 0.05 0.00 0.04 -0.05 0.04 42 6 0.03 0.10 -0.15 -0.08 -0.07 0.08 0.00 0.06 -0.07 43 1 -0.21 0.03 -0.21 -0.13 0.01 0.16 -0.39 0.10 -0.01 44 1 0.11 0.25 -0.34 -0.06 -0.06 0.03 0.13 0.22 -0.42 45 1 0.17 0.10 -0.05 -0.06 -0.18 0.13 0.23 -0.10 0.15 46 6 0.03 0.00 0.01 0.00 0.03 -0.04 0.01 0.02 -0.09 47 6 -0.01 -0.01 0.00 0.00 0.03 0.00 0.03 0.03 -0.03 48 6 -0.02 -0.01 0.00 0.00 0.00 0.02 0.04 0.00 -0.01 49 6 -0.01 0.02 -0.04 0.01 0.01 0.01 0.04 0.00 0.03 50 6 0.02 0.04 0.00 0.00 0.00 -0.02 0.01 -0.02 -0.05 51 1 0.04 -0.03 0.01 -0.01 0.04 -0.05 0.00 0.03 -0.10 52 1 -0.06 -0.01 0.02 0.00 0.01 0.04 0.05 0.01 0.02 53 1 0.00 0.05 -0.07 0.00 -0.01 0.03 0.00 -0.05 0.09 54 1 0.01 0.07 0.01 -0.01 -0.02 -0.03 -0.01 -0.07 -0.06 55 1 0.00 -0.02 0.00 -0.01 0.06 0.01 0.01 0.07 -0.01 56 8 -0.01 -0.01 0.01 0.02 0.04 -0.04 0.03 0.05 -0.08 57 8 -0.02 0.00 -0.01 0.01 0.01 0.00 0.03 0.03 -0.01 58 8 0.00 -0.05 0.00 0.00 -0.03 0.01 0.03 -0.03 -0.01 59 1 0.00 -0.06 0.03 0.00 -0.04 0.02 0.02 -0.06 -0.02 60 8 -0.06 0.00 -0.06 0.02 0.05 0.03 0.11 0.07 0.08 61 1 -0.08 -0.01 -0.05 -0.01 0.09 0.00 0.13 0.12 0.02 62 6 0.07 0.01 -0.01 -0.02 0.02 -0.02 -0.01 0.00 -0.04 63 8 -0.02 0.00 0.00 0.02 -0.01 -0.01 0.10 -0.05 -0.04 64 8 0.15 0.04 -0.04 -0.06 0.03 0.01 -0.12 0.02 0.03 65 6 -0.01 0.01 -0.02 -0.01 -0.04 0.05 0.02 -0.13 0.10 66 1 0.05 0.00 0.02 -0.09 0.00 0.04 -0.07 -0.03 0.16 67 1 -0.01 0.03 -0.10 -0.01 -0.08 0.14 0.01 -0.20 0.15 68 1 -0.09 -0.01 0.00 0.07 -0.05 0.03 0.05 -0.21 0.10 69 6 -0.01 0.02 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.02 70 6 0.01 0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.01 71 6 0.01 0.02 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.01 72 6 -0.01 0.01 -0.02 -0.01 0.00 0.01 -0.02 0.00 0.02 73 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 74 1 -0.01 0.03 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 75 1 0.01 0.04 0.01 -0.01 -0.01 0.00 -0.03 -0.02 0.01 76 1 -0.02 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.04 77 1 0.00 0.01 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 78 1 0.01 0.07 -0.01 -0.01 -0.01 0.01 -0.03 -0.02 0.02 79 8 -0.01 0.02 -0.04 -0.01 -0.01 0.01 -0.01 0.00 0.01 80 8 0.02 0.04 0.03 -0.02 -0.01 0.00 -0.04 0.00 0.00 81 1 0.02 0.01 0.05 -0.02 0.00 0.00 -0.04 0.01 0.00 82 8 0.02 0.00 0.03 -0.01 0.00 0.00 -0.03 0.01 0.00 83 1 0.01 -0.01 0.02 -0.01 0.00 0.00 -0.04 0.02 0.00 84 8 -0.01 0.01 -0.02 -0.01 -0.01 0.00 -0.04 -0.01 0.00 85 1 -0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.02 0.02 -0.02 86 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.01 0.01 87 8 0.02 -0.05 0.00 0.00 -0.01 0.01 -0.02 -0.05 0.02 88 8 -0.01 -0.01 0.01 -0.03 0.02 -0.01 -0.12 0.07 0.00 89 1 0.01 -0.04 -0.02 0.00 -0.01 0.01 0.01 -0.06 0.02 25 26 27 A A A Frequencies -- 128.1608 130.3456 136.7873 Red. masses -- 3.9944 1.6354 5.2722 Frc consts -- 0.0387 0.0164 0.0581 IR Inten -- 3.2549 0.9347 5.4474 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.07 -0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 0.02 3 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 4 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 -0.03 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 0.07 -0.09 6 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.03 -0.02 7 1 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 -0.08 -0.09 8 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.09 0.14 -0.15 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.07 -0.04 10 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 -0.11 0.06 11 8 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 0.04 0.05 12 8 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 0.06 13 1 -0.04 0.00 -0.01 -0.01 0.00 0.00 -0.05 -0.01 0.09 14 8 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.08 15 1 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.04 0.02 0.02 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 17 8 -0.01 0.00 0.00 -0.01 -0.02 0.01 0.22 0.17 -0.20 18 8 0.00 0.00 0.00 0.01 0.01 -0.01 -0.04 -0.07 0.09 19 6 0.00 0.00 0.00 0.02 0.01 -0.01 -0.11 -0.19 -0.05 20 1 0.01 0.00 0.00 0.05 0.01 0.00 -0.37 -0.12 -0.09 21 1 0.00 0.01 -0.01 0.00 0.04 -0.02 0.06 -0.46 0.08 22 1 0.01 0.01 0.00 0.04 0.01 -0.01 -0.26 -0.24 -0.04 23 6 -0.01 -0.02 0.01 -0.01 -0.01 0.03 -0.02 0.03 0.02 24 6 0.01 -0.02 0.01 0.00 -0.01 0.01 -0.01 0.00 -0.01 25 6 0.03 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.02 -0.03 26 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.02 0.03 0.00 27 6 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 0.03 0.03 28 1 -0.02 -0.02 0.02 -0.01 -0.02 0.04 -0.01 0.04 0.02 29 1 0.04 0.03 0.02 -0.01 -0.03 -0.01 -0.03 -0.03 -0.03 30 1 0.00 -0.02 0.01 -0.02 0.03 0.02 0.04 0.02 -0.03 31 1 -0.01 0.00 0.00 -0.01 0.01 0.03 0.01 0.04 0.04 32 1 0.01 -0.03 0.00 -0.01 -0.02 0.00 -0.01 -0.01 -0.02 33 8 0.01 -0.02 0.01 0.00 -0.02 0.03 -0.03 0.01 0.01 34 8 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 -0.01 -0.02 35 8 0.08 -0.06 0.04 -0.03 0.01 -0.02 -0.03 0.06 -0.09 36 1 0.01 0.00 -0.03 0.00 -0.02 0.01 0.01 0.00 -0.07 37 8 0.01 0.00 -0.01 -0.02 0.02 -0.02 0.05 0.03 0.05 38 1 0.01 0.00 -0.01 -0.01 0.01 -0.03 0.02 0.03 0.09 39 6 -0.02 -0.01 -0.01 -0.02 0.00 0.01 -0.01 0.02 0.03 40 8 0.00 -0.02 0.01 0.03 -0.01 0.04 0.01 0.04 0.03 41 8 -0.04 0.00 -0.04 -0.07 0.03 -0.05 -0.01 0.01 0.01 42 6 0.01 -0.02 -0.01 0.02 0.02 -0.01 0.03 0.05 -0.01 43 1 0.39 -0.13 -0.14 0.51 -0.15 -0.20 0.04 0.03 -0.03 44 1 -0.12 -0.12 0.37 -0.15 -0.10 0.48 0.03 0.05 -0.01 45 1 -0.23 0.21 -0.26 -0.29 0.33 -0.34 0.04 0.09 -0.02 46 6 0.01 -0.02 -0.01 0.01 0.01 -0.03 0.00 -0.02 -0.03 47 6 0.01 -0.01 -0.04 0.00 0.02 0.00 0.02 0.00 -0.01 48 6 0.01 0.03 -0.06 0.01 -0.01 0.01 0.03 0.00 -0.01 49 6 0.01 -0.01 0.07 0.01 0.01 -0.02 0.02 -0.02 0.01 50 6 0.00 -0.03 0.02 0.01 0.01 -0.02 0.00 -0.02 -0.02 51 1 0.00 -0.05 -0.02 0.01 0.02 -0.03 0.00 -0.02 -0.04 52 1 0.08 0.01 -0.14 -0.02 0.00 0.05 0.03 0.00 -0.01 53 1 -0.08 -0.04 0.15 0.02 0.01 -0.03 0.01 -0.04 0.03 54 1 -0.01 -0.07 0.01 -0.01 0.01 -0.02 -0.01 -0.04 -0.02 55 1 0.01 -0.04 -0.06 0.00 0.03 0.01 0.01 0.01 0.00 56 8 0.00 -0.02 -0.01 0.01 0.02 -0.03 0.01 0.00 -0.03 57 8 0.00 0.02 -0.02 0.01 0.00 0.00 0.02 0.01 0.01 58 8 -0.07 0.15 -0.06 0.03 -0.06 0.01 0.03 -0.01 -0.01 59 1 -0.07 0.16 -0.14 0.03 -0.07 0.04 0.03 -0.02 -0.01 60 8 0.14 0.05 0.15 -0.01 0.01 -0.03 0.06 0.00 0.03 61 1 0.25 0.06 0.11 -0.05 0.02 -0.03 0.08 0.00 0.01 62 6 0.06 -0.01 -0.03 -0.01 0.01 -0.01 0.01 -0.02 -0.02 63 8 -0.07 -0.06 0.00 0.05 0.00 -0.02 0.05 -0.04 -0.02 64 8 0.21 0.04 -0.06 -0.08 0.00 0.02 -0.02 -0.01 0.00 65 6 0.04 -0.02 -0.02 -0.01 -0.04 0.04 0.02 -0.07 0.02 66 1 0.16 -0.06 0.01 -0.07 0.01 0.06 0.05 -0.03 0.09 67 1 0.05 0.09 -0.08 -0.02 -0.10 0.06 0.02 -0.06 -0.03 68 1 -0.01 -0.05 0.00 0.00 -0.06 0.04 -0.03 -0.12 0.05 69 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.01 70 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 71 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 72 6 -0.04 0.02 0.01 0.00 0.00 0.00 0.02 0.00 0.02 73 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.02 74 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.00 75 1 -0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.01 76 1 -0.06 0.02 0.03 0.00 0.00 0.00 0.02 0.01 0.01 77 1 -0.04 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.01 78 1 -0.02 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 79 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 80 8 -0.02 0.01 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 81 1 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 82 8 0.00 0.00 0.02 -0.01 0.00 0.00 -0.01 0.01 -0.01 83 1 -0.01 0.03 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 84 8 -0.06 0.02 -0.02 0.00 0.00 0.00 0.02 -0.01 0.02 85 1 -0.06 0.00 -0.04 0.00 0.01 0.00 0.02 0.00 0.03 86 6 -0.05 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 87 8 -0.01 -0.05 0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 88 8 -0.10 0.06 0.00 -0.01 0.01 0.00 -0.04 0.03 0.01 89 1 0.01 -0.06 0.02 0.00 -0.01 0.00 0.00 -0.02 0.00 28 29 30 A A A Frequencies -- 155.2263 158.0217 161.3011 Red. masses -- 4.7036 3.8547 4.3031 Frc consts -- 0.0668 0.0567 0.0660 IR Inten -- 3.4632 2.2634 2.6731 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.01 0.05 0.00 -0.01 -0.02 0.00 2 6 0.01 0.01 -0.03 0.01 -0.02 0.06 0.00 0.01 -0.03 3 6 -0.02 0.01 -0.01 0.03 0.00 0.05 -0.04 0.00 -0.01 4 6 -0.01 0.01 0.02 0.03 0.00 0.02 -0.04 0.00 0.00 5 6 0.02 0.00 0.03 0.01 0.00 0.02 -0.02 0.01 -0.01 6 1 -0.03 0.00 -0.02 0.03 0.03 0.02 -0.04 0.00 -0.02 7 1 -0.03 0.02 0.03 0.04 -0.01 0.02 -0.03 0.01 0.00 8 1 0.03 -0.01 0.06 0.01 -0.05 0.04 -0.02 0.05 -0.01 9 1 0.00 0.02 -0.02 -0.04 0.02 0.13 0.03 -0.01 -0.06 10 8 0.03 0.03 -0.02 0.00 0.08 -0.03 -0.01 -0.05 0.02 11 8 0.01 -0.02 -0.06 0.01 -0.09 0.01 0.00 0.05 -0.02 12 8 -0.04 0.00 -0.02 0.06 0.05 0.15 -0.09 -0.01 -0.04 13 1 -0.01 0.01 -0.02 0.52 0.02 0.29 -0.25 -0.02 -0.08 14 8 -0.03 0.01 0.01 0.06 0.01 0.04 -0.09 0.00 -0.01 15 1 -0.03 0.02 0.02 -0.07 -0.03 -0.20 -0.06 0.04 0.08 16 6 0.00 0.00 0.01 -0.02 0.03 0.00 -0.01 -0.01 -0.01 17 8 -0.02 0.03 0.02 0.02 0.06 -0.03 0.01 0.01 -0.02 18 8 -0.03 -0.05 0.00 -0.05 -0.03 0.03 -0.01 -0.01 -0.01 19 6 -0.07 -0.01 0.07 -0.10 -0.08 -0.02 -0.02 -0.02 0.01 20 1 -0.12 -0.01 0.09 -0.21 -0.04 -0.05 -0.05 -0.02 0.02 21 1 -0.04 -0.07 0.07 -0.04 -0.17 0.01 -0.01 -0.05 0.01 22 1 -0.09 0.01 0.07 -0.13 -0.12 -0.02 -0.04 -0.01 0.01 23 6 0.05 0.01 -0.03 0.06 -0.01 -0.03 0.00 -0.01 0.03 24 6 0.07 0.04 0.06 0.03 0.01 -0.02 0.03 -0.04 -0.04 25 6 -0.02 0.01 0.00 0.04 0.00 -0.01 0.08 -0.02 -0.02 26 6 -0.02 -0.01 -0.01 -0.03 0.02 -0.05 0.07 -0.01 -0.02 27 6 0.01 -0.01 -0.05 0.04 -0.04 -0.01 0.00 0.03 -0.02 28 1 0.01 -0.01 0.01 0.07 0.00 -0.05 -0.02 0.02 0.06 29 1 -0.02 -0.08 -0.04 0.07 0.07 -0.02 0.09 0.06 0.01 30 1 -0.02 -0.02 -0.01 -0.08 0.10 0.03 0.08 -0.08 -0.06 31 1 0.01 -0.04 -0.07 0.08 -0.05 0.00 -0.02 0.05 -0.01 32 1 0.09 0.06 0.09 0.03 0.01 -0.01 0.01 -0.07 -0.06 33 8 0.13 0.01 0.02 0.03 0.01 -0.04 0.03 -0.05 0.01 34 8 0.06 0.06 0.09 0.01 0.00 -0.01 0.04 0.01 -0.04 35 8 -0.13 0.10 -0.03 0.07 -0.06 0.08 0.16 -0.08 0.02 36 1 -0.08 0.07 0.02 0.05 0.00 0.07 0.23 -0.16 0.07 37 8 -0.04 -0.05 0.02 -0.13 0.02 -0.18 0.16 0.02 0.04 38 1 -0.05 -0.06 0.03 -0.13 -0.13 -0.20 0.15 0.11 0.06 39 6 0.03 0.03 -0.04 0.05 -0.01 -0.02 0.03 -0.03 0.05 40 8 -0.02 -0.02 -0.05 0.03 -0.07 0.00 0.06 -0.04 0.07 41 8 0.03 0.06 -0.01 0.02 0.03 -0.02 0.01 -0.02 0.02 42 6 -0.06 -0.05 0.07 -0.07 -0.02 0.00 -0.02 0.05 -0.06 43 1 -0.04 0.01 0.14 -0.05 -0.05 -0.03 -0.03 -0.05 -0.16 44 1 -0.07 -0.06 0.10 -0.09 0.05 0.08 -0.02 0.15 -0.01 45 1 -0.09 -0.13 0.07 -0.15 -0.03 -0.06 -0.06 0.12 -0.11 46 6 0.07 -0.04 0.02 0.00 0.02 0.03 0.03 0.02 0.07 47 6 0.01 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.03 0.01 48 6 -0.01 0.00 -0.03 -0.01 0.00 0.00 -0.02 0.00 0.00 49 6 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.03 0.00 50 6 0.03 0.02 0.05 0.02 0.01 0.00 0.06 0.03 0.00 51 1 0.07 -0.12 0.01 0.01 0.04 0.04 0.06 0.06 0.10 52 1 0.00 -0.02 -0.09 -0.01 0.00 0.01 -0.03 0.00 -0.02 53 1 -0.02 0.04 0.00 0.00 0.02 0.00 -0.02 0.05 0.01 54 1 0.00 0.04 0.06 0.04 0.01 0.00 0.11 0.04 0.00 55 1 0.00 -0.09 -0.02 0.00 -0.01 0.00 0.00 -0.04 0.00 56 8 0.03 -0.05 0.03 0.00 0.00 0.02 -0.01 -0.02 0.06 57 8 0.00 -0.05 0.01 -0.01 -0.01 -0.01 -0.03 -0.03 -0.01 58 8 -0.02 0.07 -0.02 0.00 -0.01 0.00 -0.02 0.02 0.00 59 1 -0.03 0.07 -0.05 0.00 -0.01 0.00 -0.02 0.02 0.00 60 8 0.01 -0.03 0.00 0.00 0.02 0.00 0.00 0.07 0.01 61 1 0.02 -0.05 0.02 0.00 0.02 0.00 0.04 0.06 0.00 62 6 0.11 -0.03 -0.04 -0.02 0.01 0.03 -0.01 0.02 0.07 63 8 0.19 0.03 -0.06 -0.03 0.03 0.03 0.04 0.11 0.04 64 8 0.01 -0.10 -0.04 -0.03 0.00 0.02 -0.09 -0.05 0.05 65 6 -0.15 -0.11 -0.02 -0.01 0.06 -0.01 -0.10 0.09 -0.02 66 1 -0.47 0.03 -0.08 -0.10 0.02 -0.12 -0.36 0.08 -0.21 67 1 -0.17 -0.44 0.11 -0.02 0.02 0.11 -0.12 -0.12 0.20 68 1 -0.06 0.00 -0.05 0.10 0.13 -0.05 0.10 0.26 -0.09 69 6 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.02 70 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 71 6 0.00 0.02 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 72 6 -0.02 0.02 -0.01 -0.03 0.00 -0.01 -0.06 0.01 -0.03 73 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.02 74 1 0.01 0.02 -0.01 -0.01 0.00 0.00 -0.02 0.00 -0.01 75 1 0.01 0.04 0.00 0.00 0.02 -0.01 0.01 0.04 -0.02 76 1 -0.03 0.02 0.01 -0.04 0.00 0.01 -0.08 0.01 0.01 77 1 0.02 0.01 0.03 -0.01 0.00 -0.01 -0.01 0.00 -0.01 78 1 0.00 0.04 -0.01 0.00 0.01 -0.01 0.01 0.03 -0.02 79 8 -0.01 0.01 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 80 8 0.01 0.03 0.02 0.01 0.00 0.00 0.02 0.00 0.01 81 1 0.00 0.02 0.02 0.00 -0.01 0.01 0.01 -0.01 0.02 82 8 0.02 0.00 0.02 0.00 -0.01 0.01 0.01 -0.03 0.01 83 1 -0.02 0.04 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 84 8 -0.04 0.02 -0.03 -0.05 0.00 -0.04 -0.10 0.01 -0.08 85 1 -0.04 -0.01 -0.04 -0.04 -0.01 -0.05 -0.08 -0.01 -0.11 86 6 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 87 8 0.00 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 88 8 -0.06 0.03 0.01 0.01 -0.01 -0.01 0.02 -0.03 -0.02 89 1 0.01 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 31 32 33 A A A Frequencies -- 165.9334 169.0213 172.5773 Red. masses -- 3.8055 5.0268 4.7086 Frc consts -- 0.0617 0.0846 0.0826 IR Inten -- 7.1496 4.7409 10.1113 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 0.03 -0.01 0.01 -0.02 0.03 -0.01 0.04 2 6 0.02 0.04 -0.07 -0.01 -0.02 0.00 0.01 0.03 0.01 3 6 -0.02 0.02 -0.05 -0.01 0.00 0.00 0.04 0.01 -0.01 4 6 0.00 0.03 0.02 -0.02 -0.01 0.00 0.04 0.01 0.01 5 6 0.07 -0.01 0.06 -0.02 0.02 -0.02 0.04 -0.03 0.03 6 1 -0.04 -0.02 -0.02 -0.01 0.02 -0.02 0.04 -0.04 0.05 7 1 -0.04 0.05 0.07 -0.01 -0.02 -0.02 0.02 0.02 0.03 8 1 0.08 -0.02 0.10 -0.02 0.03 -0.02 0.04 -0.05 0.04 9 1 0.01 0.04 -0.07 -0.01 -0.02 0.01 0.01 0.03 0.00 10 8 0.07 0.03 -0.01 -0.01 0.00 -0.02 0.02 0.01 0.03 11 8 0.02 0.00 -0.09 0.00 -0.03 0.00 0.00 0.03 0.01 12 8 -0.04 -0.02 -0.14 -0.03 0.02 0.06 0.09 -0.04 -0.10 13 1 -0.18 0.02 -0.22 0.11 0.00 0.12 -0.06 0.01 -0.18 14 8 -0.01 0.02 -0.02 -0.02 0.00 0.03 0.08 0.01 -0.04 15 1 0.09 0.03 0.16 -0.05 0.01 -0.02 0.14 -0.03 0.03 16 6 0.03 -0.01 0.03 -0.01 0.00 -0.02 0.02 0.01 0.03 17 8 0.00 0.09 0.05 -0.02 -0.04 -0.01 0.04 0.07 0.02 18 8 -0.02 -0.09 -0.01 0.00 0.01 -0.02 0.01 -0.01 0.03 19 6 -0.15 -0.05 0.20 0.05 0.03 -0.06 -0.08 -0.05 0.11 20 1 -0.28 -0.05 0.27 0.11 0.03 -0.09 -0.19 -0.04 0.16 21 1 -0.07 -0.22 0.22 0.01 0.10 -0.07 -0.02 -0.17 0.12 22 1 -0.22 0.03 0.21 0.07 0.00 -0.07 -0.12 0.00 0.12 23 6 0.03 0.01 0.00 0.03 0.02 -0.02 -0.08 -0.04 0.03 24 6 -0.01 0.01 -0.01 -0.04 0.04 -0.07 -0.04 -0.06 -0.02 25 6 -0.02 0.01 -0.01 -0.01 0.02 0.00 0.02 -0.02 -0.02 26 6 -0.03 0.01 -0.02 0.01 -0.02 -0.01 -0.02 0.03 -0.02 27 6 -0.01 0.01 -0.05 0.01 -0.01 -0.01 -0.03 0.01 0.02 28 1 0.04 0.07 0.01 0.08 0.09 -0.04 -0.09 -0.09 0.03 29 1 -0.01 0.02 -0.01 -0.02 0.08 0.04 0.04 0.05 0.00 30 1 -0.03 0.00 -0.02 0.03 -0.03 -0.03 -0.04 0.06 0.02 31 1 -0.04 0.02 -0.06 0.03 -0.02 -0.01 -0.05 0.05 0.03 32 1 0.00 0.02 -0.01 -0.07 0.05 -0.07 -0.06 -0.10 -0.05 33 8 0.00 0.01 -0.02 -0.06 0.04 -0.06 -0.04 -0.07 0.03 34 8 -0.02 -0.01 -0.01 -0.03 0.03 -0.09 -0.02 0.00 -0.02 35 8 -0.02 0.01 0.01 0.03 -0.02 0.04 0.12 -0.10 0.01 36 1 -0.04 0.04 -0.01 0.04 -0.03 0.06 0.12 -0.13 0.00 37 8 -0.04 -0.02 0.00 0.02 -0.03 0.04 -0.04 0.07 -0.10 38 1 -0.07 -0.05 0.05 0.02 -0.01 0.05 -0.04 0.00 -0.10 39 6 0.05 -0.01 0.05 0.07 -0.02 0.05 -0.10 -0.03 -0.02 40 8 0.08 -0.06 0.09 0.11 -0.09 0.10 -0.09 0.07 -0.06 41 8 0.02 0.03 0.02 0.03 0.03 0.02 -0.06 -0.10 -0.02 42 6 -0.07 0.06 -0.04 -0.09 0.06 -0.05 0.12 -0.04 -0.02 43 1 -0.08 -0.05 -0.15 -0.12 -0.07 -0.18 0.14 0.03 0.04 44 1 -0.08 0.20 0.06 -0.10 0.25 0.08 0.13 -0.21 -0.15 45 1 -0.16 0.11 -0.12 -0.21 0.12 -0.15 0.25 -0.02 0.07 46 6 -0.03 0.00 -0.02 -0.02 -0.05 -0.02 0.00 0.00 -0.02 47 6 0.00 0.01 -0.01 -0.05 -0.02 0.02 -0.04 0.02 0.03 48 6 0.01 -0.01 0.00 -0.05 0.01 -0.01 -0.04 0.03 0.03 49 6 0.00 -0.02 -0.01 -0.07 0.00 0.00 -0.04 0.01 0.01 50 6 -0.02 -0.02 -0.01 -0.04 -0.01 -0.05 -0.02 0.01 -0.01 51 1 -0.03 0.02 -0.02 0.00 -0.10 0.00 0.00 -0.04 -0.02 52 1 0.01 0.00 0.02 -0.02 0.00 -0.09 0.00 0.02 -0.02 53 1 0.01 -0.03 0.00 -0.06 -0.03 0.02 -0.02 0.01 -0.01 54 1 -0.02 -0.03 -0.01 0.00 -0.04 -0.05 -0.01 0.00 -0.01 55 1 0.01 0.02 -0.01 -0.05 -0.05 0.00 -0.05 0.02 0.03 56 8 -0.01 0.01 -0.02 -0.07 -0.04 0.02 -0.02 0.03 0.00 57 8 0.01 0.02 0.00 -0.03 0.01 0.04 -0.03 -0.01 0.02 58 8 0.02 -0.04 0.00 -0.09 0.12 -0.01 -0.08 0.11 0.02 59 1 0.02 -0.04 0.01 -0.08 0.15 -0.06 -0.07 0.15 -0.01 60 8 0.01 -0.02 0.00 -0.09 0.05 0.00 -0.10 0.03 -0.01 61 1 0.02 -0.02 0.00 0.03 0.02 0.01 -0.17 0.06 -0.03 62 6 -0.05 -0.01 0.00 0.02 -0.05 -0.05 0.04 0.01 -0.03 63 8 -0.07 -0.04 0.01 0.06 -0.06 -0.05 0.09 0.01 -0.04 64 8 -0.02 0.01 0.00 0.02 -0.05 -0.05 0.02 0.01 -0.02 65 6 0.07 0.02 -0.01 -0.01 -0.11 0.00 -0.05 -0.07 0.05 66 1 0.23 -0.03 0.04 -0.20 -0.07 -0.08 -0.24 0.01 0.01 67 1 0.08 0.17 -0.08 -0.03 -0.23 0.17 -0.06 -0.24 0.18 68 1 0.00 -0.04 0.02 0.13 -0.05 -0.05 0.07 -0.05 0.01 69 6 0.01 0.00 0.01 -0.01 0.01 0.00 -0.02 0.00 -0.01 70 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 71 6 0.00 -0.01 0.00 0.02 0.02 0.01 0.01 0.01 0.00 72 6 0.02 -0.01 0.01 0.09 0.00 0.02 0.03 0.00 0.00 73 6 0.00 0.00 0.00 -0.01 0.01 0.02 -0.02 0.00 0.00 74 1 0.00 -0.01 0.01 -0.01 0.01 0.01 -0.02 0.01 0.00 75 1 0.00 -0.02 0.00 0.00 -0.02 0.04 0.00 0.01 0.02 76 1 0.02 -0.01 0.00 0.16 -0.03 -0.08 0.05 -0.01 -0.04 77 1 -0.01 0.00 -0.01 0.00 0.02 0.03 0.00 0.01 0.02 78 1 0.00 -0.02 0.01 0.00 0.02 0.01 0.00 0.03 -0.01 79 8 0.01 0.00 0.01 0.00 0.01 0.01 -0.02 0.00 -0.01 80 8 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 81 1 0.00 0.00 -0.01 0.03 0.00 -0.01 0.02 -0.01 0.01 82 8 -0.01 0.01 -0.01 0.02 0.04 -0.01 0.01 0.01 0.00 83 1 0.01 -0.01 0.00 0.09 -0.05 0.05 0.04 -0.03 0.02 84 8 0.03 -0.01 0.02 0.21 0.02 0.15 0.08 0.02 0.05 85 1 0.02 0.00 0.03 0.15 0.03 0.24 0.06 0.04 0.09 86 6 0.00 0.00 0.00 0.02 0.01 0.01 0.01 0.00 -0.01 87 8 0.00 0.01 0.00 0.02 0.03 0.02 0.02 0.01 0.00 88 8 0.00 0.00 0.01 0.05 -0.02 0.00 0.03 -0.03 -0.01 89 1 0.00 0.01 0.00 0.01 0.04 0.03 0.00 0.02 0.01 34 35 36 A A A Frequencies -- 187.5627 197.2811 199.8540 Red. masses -- 3.3048 1.9773 2.4333 Frc consts -- 0.0685 0.0453 0.0573 IR Inten -- 3.4160 0.2708 5.2734 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 -0.02 2 6 0.01 -0.01 0.00 -0.01 0.01 0.01 0.02 -0.03 -0.04 3 6 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.01 -0.02 -0.01 4 6 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 5 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.02 0.03 -0.01 6 1 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 -0.05 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 8 1 0.00 0.02 0.00 -0.01 -0.02 -0.01 0.03 0.04 0.01 9 1 0.02 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 -0.03 10 8 0.01 0.00 -0.01 -0.02 0.00 0.01 0.05 -0.01 -0.04 11 8 0.01 0.00 -0.01 -0.01 0.01 0.02 0.02 -0.02 -0.06 12 8 -0.03 0.01 0.03 0.03 -0.01 -0.03 -0.06 0.02 0.06 13 1 0.02 -0.01 0.07 -0.06 0.01 -0.06 0.42 0.00 0.20 14 8 -0.04 0.00 0.02 0.04 0.00 -0.02 -0.06 0.00 0.07 15 1 -0.09 0.02 -0.06 0.09 -0.02 0.06 -0.19 0.03 -0.15 16 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 -0.02 -0.03 17 8 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.01 0.00 18 8 -0.01 -0.01 -0.01 0.00 0.02 0.02 0.00 -0.05 -0.05 19 6 0.00 0.00 -0.02 0.01 0.01 0.00 -0.02 0.00 0.02 20 1 0.00 0.00 -0.03 0.01 0.00 0.01 -0.01 0.00 0.02 21 1 -0.01 0.01 -0.01 0.01 0.01 -0.01 -0.01 0.01 0.04 22 1 0.00 -0.02 -0.02 0.02 0.01 0.00 -0.04 0.00 0.03 23 6 0.02 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.03 24 6 0.03 -0.01 0.02 -0.03 0.01 -0.02 0.02 -0.02 0.03 25 6 0.04 0.00 0.00 -0.03 0.01 -0.01 0.02 0.00 -0.02 26 6 0.03 0.00 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.02 27 6 0.02 0.01 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.01 28 1 0.01 0.00 0.00 0.01 0.03 -0.03 -0.03 -0.04 0.05 29 1 0.04 0.01 -0.01 -0.04 -0.01 -0.01 0.03 -0.01 -0.03 30 1 0.03 -0.01 -0.01 0.00 0.01 -0.01 0.03 -0.02 -0.04 31 1 0.02 0.01 -0.02 0.00 -0.01 0.00 -0.02 0.04 -0.01 32 1 0.07 -0.01 0.04 -0.03 0.01 -0.02 0.04 -0.04 0.02 33 8 0.04 -0.01 0.00 -0.05 0.02 -0.03 0.05 -0.04 0.04 34 8 0.00 -0.03 0.05 -0.03 -0.01 -0.02 0.01 0.00 0.05 35 8 0.05 -0.01 0.00 -0.06 0.03 -0.02 0.02 0.01 -0.03 36 1 0.01 0.02 -0.04 -0.05 0.03 0.00 0.05 -0.02 0.00 37 8 0.04 0.01 0.00 -0.02 -0.01 0.01 0.07 0.03 0.03 38 1 0.04 0.02 0.01 -0.01 -0.01 0.01 0.04 0.03 0.07 39 6 0.03 -0.01 0.00 0.01 -0.01 0.01 -0.02 0.02 0.00 40 8 0.03 -0.03 0.01 0.02 -0.02 0.02 -0.04 0.05 -0.02 41 8 0.02 0.01 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 42 6 -0.03 0.00 0.00 -0.01 0.01 -0.01 0.04 0.00 0.02 43 1 -0.04 -0.02 -0.02 -0.03 -0.02 -0.04 0.06 0.04 0.05 44 1 -0.03 0.05 0.02 -0.01 0.05 0.00 0.04 -0.07 -0.01 45 1 -0.06 0.00 -0.03 -0.02 0.02 -0.03 0.07 0.00 0.04 46 6 -0.01 0.02 -0.05 -0.01 0.00 -0.01 -0.01 0.01 -0.03 47 6 -0.02 0.05 0.08 0.01 0.01 0.05 0.00 0.03 -0.03 48 6 0.00 0.04 0.09 0.03 0.01 0.04 -0.01 0.00 0.00 49 6 -0.01 -0.03 0.03 0.02 -0.01 0.01 -0.01 -0.02 0.01 50 6 -0.01 -0.03 0.03 -0.01 -0.01 -0.01 -0.01 -0.01 0.02 51 1 -0.03 0.00 -0.08 -0.02 -0.01 -0.01 -0.03 0.04 -0.05 52 1 0.08 0.03 0.03 0.04 0.01 0.02 0.01 0.01 0.02 53 1 0.08 -0.03 -0.04 0.04 -0.03 0.00 0.01 0.00 -0.02 54 1 -0.05 -0.05 0.03 0.00 -0.02 -0.01 -0.04 -0.02 0.02 55 1 -0.04 0.11 0.11 0.00 0.03 0.06 0.01 0.04 -0.02 56 8 0.03 0.09 -0.02 0.00 0.02 0.00 0.03 0.04 -0.04 57 8 0.00 -0.05 0.05 0.01 -0.02 0.04 0.01 0.02 -0.03 58 8 -0.01 0.16 0.11 0.07 0.06 0.07 -0.06 -0.02 -0.02 59 1 0.01 0.22 0.09 0.07 0.06 0.09 -0.05 0.00 -0.04 60 8 -0.12 -0.09 -0.04 -0.01 -0.02 0.00 -0.04 -0.05 -0.01 61 1 -0.31 -0.06 -0.02 -0.02 -0.02 0.01 -0.11 -0.04 -0.01 62 6 -0.02 0.02 -0.06 0.00 0.00 -0.01 -0.04 0.00 -0.01 63 8 0.01 -0.03 -0.05 -0.03 -0.04 0.01 -0.07 -0.05 0.01 64 8 -0.03 0.04 -0.03 0.06 0.03 -0.01 0.00 0.04 0.00 65 6 0.03 -0.06 0.05 0.04 -0.02 0.03 0.06 0.00 0.03 66 1 0.34 0.02 0.35 -0.35 -0.08 -0.32 -0.20 -0.08 -0.25 67 1 0.07 0.11 -0.28 -0.01 -0.15 0.51 0.02 -0.04 0.42 68 1 -0.28 -0.31 0.17 0.51 0.19 -0.13 0.45 0.14 -0.10 69 6 0.01 0.00 -0.02 0.03 0.00 -0.01 -0.01 0.00 0.01 70 6 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.01 71 6 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.01 72 6 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 73 6 0.02 -0.02 0.02 0.04 -0.02 0.02 -0.01 0.01 -0.01 74 1 0.03 0.00 -0.04 0.04 0.00 -0.03 -0.02 0.00 0.02 75 1 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 76 1 -0.05 0.02 0.04 -0.04 0.02 0.05 0.02 -0.02 -0.02 77 1 0.06 -0.02 0.03 0.06 -0.02 0.02 -0.03 0.01 -0.02 78 1 0.01 0.04 -0.02 0.01 0.01 -0.01 -0.01 -0.02 0.01 79 8 0.00 0.00 -0.04 0.02 0.00 -0.02 0.00 0.00 0.02 80 8 0.01 0.02 0.02 0.00 0.01 0.01 -0.01 -0.01 -0.01 81 1 0.00 0.01 0.03 -0.02 0.02 0.01 0.00 -0.01 -0.01 82 8 0.00 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 83 1 -0.03 0.01 -0.01 -0.05 0.04 -0.04 0.03 -0.04 0.03 84 8 -0.08 0.00 -0.07 -0.07 -0.03 -0.07 0.03 0.01 0.03 85 1 -0.04 0.04 -0.12 -0.04 -0.02 -0.12 0.02 0.02 0.05 86 6 0.00 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.01 0.01 87 8 0.01 -0.02 -0.03 0.00 -0.02 -0.03 0.00 0.01 0.01 88 8 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 89 1 0.00 -0.01 -0.04 0.01 -0.01 -0.04 0.00 0.00 0.02 37 38 39 A A A Frequencies -- 204.4776 210.5818 215.4515 Red. masses -- 2.3724 5.0347 1.1392 Frc consts -- 0.0584 0.1315 0.0312 IR Inten -- 19.9159 5.6622 159.6750 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.02 0.02 -0.01 0.00 -0.01 0.00 2 6 0.00 -0.04 -0.06 0.01 0.01 0.02 0.00 -0.01 -0.01 3 6 -0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 5 6 0.01 0.02 -0.01 0.02 -0.01 0.01 0.00 -0.02 0.01 6 1 -0.05 -0.01 -0.06 0.02 0.02 0.00 -0.02 0.00 -0.01 7 1 -0.02 -0.03 0.00 0.01 0.02 0.01 -0.02 0.03 0.02 8 1 0.02 0.03 0.01 0.02 -0.01 0.02 0.00 -0.02 0.01 9 1 0.00 -0.04 -0.06 -0.02 0.02 0.04 -0.01 -0.01 0.00 10 8 0.03 -0.03 -0.04 0.01 0.03 0.00 0.00 0.00 -0.01 11 8 -0.01 -0.02 -0.06 0.02 -0.04 0.01 0.00 -0.01 0.00 12 8 -0.01 0.01 0.01 -0.02 0.01 0.02 0.03 0.01 0.03 13 1 0.77 0.04 0.19 -0.39 -0.02 -0.05 0.23 0.02 0.08 14 8 0.02 0.01 0.07 -0.05 0.00 -0.03 -0.05 0.00 -0.03 15 1 -0.08 0.00 -0.12 0.12 0.04 0.29 0.44 0.09 0.85 16 6 0.02 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 17 8 -0.02 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 18 8 0.02 -0.02 -0.04 -0.01 -0.02 -0.01 -0.01 -0.01 -0.02 19 6 0.00 0.02 0.07 -0.01 -0.02 -0.03 -0.01 -0.01 -0.02 20 1 0.02 0.01 0.09 -0.02 0.00 -0.05 -0.01 0.00 -0.04 21 1 0.00 0.02 0.07 0.00 -0.02 -0.02 0.00 0.00 -0.01 22 1 -0.02 0.06 0.07 -0.02 -0.05 -0.03 -0.01 -0.03 -0.02 23 6 -0.04 0.02 0.02 0.02 -0.01 0.04 0.00 0.00 0.00 24 6 -0.04 0.00 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 25 6 -0.03 0.01 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 26 6 -0.03 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 27 6 -0.04 0.02 0.00 0.01 -0.02 0.03 0.00 0.00 0.00 28 1 -0.02 0.03 0.00 0.00 -0.05 0.05 0.00 0.00 0.00 29 1 -0.03 0.04 0.02 0.00 -0.04 0.01 0.01 0.01 0.00 30 1 -0.02 -0.02 -0.02 -0.02 0.01 0.04 0.00 0.00 -0.01 31 1 -0.06 0.03 -0.01 0.01 -0.02 0.03 0.01 0.00 0.00 32 1 -0.08 0.00 -0.05 -0.05 0.01 -0.04 0.01 0.00 0.00 33 8 -0.07 0.02 -0.01 0.07 -0.03 0.06 0.00 0.00 0.00 34 8 -0.02 0.00 -0.06 0.10 0.08 -0.07 -0.01 0.00 0.00 35 8 0.00 -0.01 0.01 -0.05 0.01 0.02 0.01 0.00 0.00 36 1 0.01 -0.03 0.02 0.03 -0.04 0.09 0.01 0.00 0.00 37 8 0.00 0.00 0.05 -0.03 -0.01 -0.02 0.01 0.00 0.00 38 1 -0.05 -0.04 0.12 0.00 0.00 -0.06 0.01 0.01 0.00 39 6 -0.04 0.02 0.03 -0.02 0.03 -0.01 0.00 0.00 0.00 40 8 -0.03 0.05 0.02 -0.05 0.07 -0.04 0.00 0.01 0.00 41 8 -0.04 0.01 0.02 -0.03 0.03 -0.01 0.00 0.01 0.00 42 6 0.05 0.03 0.00 0.04 0.00 0.04 0.01 0.00 0.00 43 1 0.06 0.03 0.00 0.08 0.06 0.10 0.01 0.00 0.00 44 1 0.05 -0.02 -0.03 0.03 -0.10 0.01 0.01 -0.01 0.00 45 1 0.08 0.07 0.02 0.07 -0.02 0.07 0.01 0.00 0.00 46 6 0.00 -0.02 0.02 0.05 -0.03 -0.03 0.00 0.00 0.00 47 6 0.00 -0.03 0.04 -0.02 -0.08 0.04 0.00 0.01 0.00 48 6 0.02 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 49 6 0.02 0.01 -0.01 -0.01 0.03 -0.03 0.00 0.00 0.00 50 6 0.00 0.01 -0.03 0.06 0.01 -0.09 0.00 0.00 0.01 51 1 0.02 -0.03 0.04 0.08 0.04 0.00 -0.01 0.00 0.00 52 1 0.00 -0.01 -0.02 -0.03 -0.03 -0.09 0.00 0.00 0.01 53 1 0.00 -0.01 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 54 1 0.04 0.01 -0.03 0.08 0.02 -0.09 -0.01 0.00 0.01 55 1 -0.01 -0.03 0.04 -0.09 -0.07 0.04 0.01 0.01 0.00 56 8 -0.03 -0.03 0.03 0.03 -0.04 -0.02 0.00 0.00 0.00 57 8 0.00 -0.02 0.05 0.00 -0.16 0.07 0.00 0.01 -0.01 58 8 0.08 0.03 0.04 0.03 0.10 0.03 -0.01 -0.01 0.00 59 1 0.07 0.01 0.07 0.03 0.08 0.03 -0.01 0.00 -0.01 60 8 0.04 0.06 0.01 -0.02 0.18 0.00 -0.01 -0.01 0.00 61 1 0.12 0.05 0.00 -0.05 0.26 -0.10 0.01 -0.03 0.01 62 6 0.02 -0.01 0.01 -0.09 -0.09 0.01 0.01 0.01 0.00 63 8 0.03 0.01 0.00 -0.16 -0.12 0.02 0.01 0.01 0.00 64 8 0.00 -0.03 0.00 -0.13 -0.11 0.02 0.01 0.01 0.00 65 6 -0.03 0.00 -0.02 0.10 -0.01 -0.07 -0.01 0.00 0.01 66 1 0.08 0.02 0.09 0.24 -0.15 -0.16 -0.01 0.01 0.02 67 1 -0.01 0.01 -0.19 0.10 0.21 -0.03 -0.01 -0.01 0.00 68 1 -0.19 -0.05 0.03 0.16 0.02 -0.09 -0.02 -0.01 0.01 69 6 0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 70 6 0.01 0.00 -0.01 0.00 0.04 -0.01 0.00 0.00 0.00 71 6 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 73 6 0.02 -0.01 0.02 0.03 -0.03 0.05 0.00 0.00 -0.01 74 1 0.03 0.00 -0.02 0.06 0.02 -0.04 0.00 0.00 0.00 75 1 0.00 -0.01 -0.01 0.01 0.03 0.01 0.00 0.00 0.00 76 1 -0.02 0.02 0.03 0.02 0.03 -0.01 0.00 0.00 0.00 77 1 0.05 -0.02 0.02 0.10 -0.01 0.11 -0.01 0.00 -0.01 78 1 0.01 0.01 -0.01 0.00 0.07 -0.02 0.00 -0.01 0.00 79 8 0.01 0.00 -0.02 -0.01 0.02 -0.04 0.00 0.00 0.00 80 8 0.01 0.01 0.01 0.01 0.04 0.02 0.00 0.00 0.00 81 1 -0.01 0.01 0.01 0.02 0.01 0.04 0.00 0.00 -0.01 82 8 0.00 -0.01 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 83 1 -0.03 0.04 -0.03 0.05 -0.05 0.04 -0.01 0.01 0.00 84 8 -0.04 -0.01 -0.04 0.03 0.05 0.00 0.00 -0.01 0.00 85 1 -0.03 -0.02 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 86 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 87 8 0.00 -0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 88 8 0.02 -0.01 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 89 1 0.00 0.00 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 218.2733 223.3356 236.9174 Red. masses -- 4.5389 4.3202 6.8006 Frc consts -- 0.1274 0.1270 0.2249 IR Inten -- 15.9518 3.9489 10.2261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 0.03 -0.08 -0.05 0.03 -0.06 -0.02 0.01 2 6 -0.04 0.00 -0.02 -0.04 0.00 -0.02 -0.02 0.01 -0.01 3 6 -0.02 0.01 -0.03 -0.02 0.01 -0.03 -0.02 0.01 -0.01 4 6 -0.02 0.02 -0.01 -0.02 0.02 -0.01 -0.02 0.01 -0.01 5 6 -0.07 -0.01 0.00 -0.07 -0.01 0.00 -0.05 -0.01 0.00 6 1 -0.05 -0.05 0.01 -0.06 -0.04 0.00 -0.03 -0.01 0.00 7 1 -0.04 -0.04 -0.01 -0.04 -0.03 -0.01 -0.02 -0.01 -0.01 8 1 -0.08 -0.02 -0.04 -0.08 -0.02 -0.03 -0.06 -0.01 -0.02 9 1 0.00 -0.03 -0.07 0.00 -0.02 -0.07 -0.01 -0.01 -0.04 10 8 -0.07 -0.06 0.02 -0.07 -0.06 0.02 -0.05 -0.03 0.01 11 8 -0.05 0.07 0.00 -0.04 0.07 0.00 -0.01 0.03 0.01 12 8 0.06 -0.02 -0.08 0.04 -0.01 -0.07 0.00 -0.01 -0.05 13 1 0.69 0.07 0.01 0.64 0.07 0.02 0.21 0.03 -0.03 14 8 0.11 0.01 0.00 0.08 0.01 0.00 0.04 0.01 -0.01 15 1 0.11 -0.07 -0.04 0.15 -0.04 0.08 0.05 -0.03 -0.02 16 6 -0.02 0.00 0.04 -0.02 0.00 0.03 -0.02 0.00 0.02 17 8 0.01 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.01 18 8 0.02 0.07 0.06 0.01 0.07 0.05 0.00 0.04 0.05 19 6 0.02 0.02 0.04 0.01 0.01 0.03 0.00 0.00 0.01 20 1 -0.01 -0.02 0.15 -0.03 -0.02 0.15 -0.11 -0.06 0.23 21 1 -0.01 -0.03 -0.05 -0.01 -0.04 -0.07 -0.04 -0.14 -0.20 22 1 0.08 0.13 0.04 0.09 0.13 0.02 0.16 0.21 0.00 23 6 -0.02 0.01 -0.02 0.00 0.01 -0.02 0.03 -0.01 0.03 24 6 0.02 0.00 0.00 0.06 -0.01 0.04 0.07 0.00 0.03 25 6 0.01 0.00 0.00 0.02 -0.01 0.00 0.03 -0.02 0.01 26 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.02 0.00 27 6 -0.04 0.02 -0.04 -0.02 0.02 -0.04 0.00 0.00 -0.01 28 1 -0.05 0.03 0.01 -0.05 0.01 0.04 -0.03 -0.04 0.09 29 1 0.02 0.01 -0.01 0.03 -0.05 -0.04 0.03 -0.05 -0.01 30 1 -0.01 -0.04 -0.03 0.00 -0.04 -0.01 0.00 -0.03 0.01 31 1 -0.04 0.01 -0.04 -0.02 0.01 -0.04 0.00 -0.01 -0.02 32 1 0.01 0.00 0.00 0.08 0.00 0.05 0.03 0.00 0.01 33 8 0.03 -0.01 0.00 0.08 -0.02 0.02 0.15 -0.06 0.07 34 8 0.02 0.03 0.01 0.04 -0.01 0.05 0.10 0.08 0.01 35 8 0.01 -0.01 0.01 -0.03 0.02 0.00 -0.02 0.01 0.02 36 1 0.05 -0.05 0.06 -0.04 0.06 0.00 -0.01 0.01 0.04 37 8 0.01 0.00 0.00 0.03 0.00 0.00 0.01 0.00 -0.02 38 1 0.00 -0.01 0.02 0.02 0.01 0.01 0.03 0.01 -0.05 39 6 0.02 -0.03 0.00 0.03 -0.01 -0.01 0.03 0.01 -0.02 40 8 0.03 -0.05 0.02 0.03 -0.04 0.00 0.00 0.02 -0.03 41 8 0.02 -0.03 0.00 0.03 -0.01 0.00 0.02 0.02 -0.02 42 6 -0.03 -0.01 -0.02 -0.04 -0.01 0.00 -0.01 -0.01 0.03 43 1 -0.06 -0.04 -0.06 -0.06 -0.02 -0.01 0.00 0.03 0.07 44 1 -0.03 0.06 0.00 -0.04 0.04 0.02 -0.02 -0.02 0.04 45 1 -0.06 -0.01 -0.04 -0.07 -0.03 -0.02 -0.03 -0.05 0.03 46 6 0.04 0.00 -0.01 0.02 0.02 -0.02 0.00 -0.04 0.01 47 6 0.05 -0.04 -0.04 -0.05 0.00 0.01 0.00 0.08 0.02 48 6 -0.03 -0.01 -0.01 0.01 0.00 -0.02 0.02 0.03 0.04 49 6 -0.03 0.01 0.01 0.03 0.00 -0.02 0.00 0.01 0.01 50 6 0.02 0.01 0.01 0.03 0.00 0.01 0.03 0.00 -0.04 51 1 0.00 0.04 -0.04 0.02 0.02 -0.02 0.10 -0.07 0.12 52 1 -0.03 -0.01 -0.02 0.01 0.00 -0.01 0.05 0.03 0.04 53 1 0.00 0.03 -0.03 -0.01 0.01 0.00 0.02 -0.02 0.02 54 1 0.02 0.01 0.01 -0.01 0.01 0.01 0.03 0.00 -0.04 55 1 0.02 -0.03 -0.04 -0.09 0.01 0.02 0.15 0.04 -0.01 56 8 0.11 0.00 -0.04 0.01 0.03 -0.01 -0.18 -0.05 0.09 57 8 0.07 -0.09 -0.03 -0.05 -0.06 0.02 -0.04 0.35 -0.02 58 8 -0.13 0.00 -0.05 0.07 0.00 0.01 0.00 0.04 0.04 59 1 -0.12 0.03 -0.11 0.06 -0.05 0.04 0.01 0.08 0.03 60 8 -0.12 0.01 -0.04 0.10 -0.02 0.02 -0.06 0.10 0.00 61 1 -0.15 0.00 -0.01 -0.02 0.05 -0.04 0.10 0.06 0.00 62 6 -0.01 -0.02 0.02 -0.02 0.01 -0.02 -0.04 -0.06 -0.04 63 8 -0.04 -0.01 0.02 -0.04 -0.02 -0.01 -0.04 -0.08 -0.04 64 8 -0.03 -0.04 0.02 -0.02 0.02 -0.01 -0.05 -0.08 -0.05 65 6 0.01 0.03 -0.04 0.03 -0.01 0.02 0.06 -0.08 0.00 66 1 0.08 -0.02 -0.05 0.02 -0.03 -0.01 0.11 -0.09 0.03 67 1 0.01 0.09 -0.10 0.03 0.04 0.08 0.06 0.01 0.01 68 1 -0.04 0.05 -0.03 0.10 -0.02 0.00 0.07 -0.13 0.01 69 6 0.09 0.03 0.03 -0.11 -0.02 -0.02 0.00 0.00 -0.02 70 6 0.04 0.00 0.01 -0.07 0.03 -0.01 0.03 -0.05 0.02 71 6 0.02 -0.02 0.00 -0.03 0.04 0.00 0.01 -0.02 0.02 72 6 0.02 -0.02 -0.01 -0.03 0.04 -0.01 0.01 -0.03 0.03 73 6 0.06 -0.02 0.01 -0.07 0.01 0.02 -0.01 0.06 -0.08 74 1 0.10 0.02 0.02 -0.08 -0.01 -0.02 -0.08 -0.03 0.03 75 1 0.02 -0.03 -0.02 -0.02 0.08 0.04 0.00 -0.07 -0.01 76 1 0.02 0.00 0.00 0.00 0.01 -0.05 -0.02 -0.04 0.07 77 1 0.08 -0.02 0.01 -0.06 0.04 0.07 -0.11 0.01 -0.19 78 1 0.05 -0.06 0.02 -0.07 0.11 -0.03 0.02 -0.09 0.04 79 8 0.09 0.03 0.04 -0.13 -0.02 -0.05 0.05 -0.03 0.04 80 8 -0.02 0.04 -0.03 0.02 -0.02 0.04 0.01 -0.06 -0.04 81 1 -0.05 0.08 -0.04 0.08 -0.10 0.08 -0.01 0.01 -0.08 82 8 0.00 -0.01 0.01 0.02 0.00 0.02 -0.03 0.05 -0.05 83 1 -0.04 0.02 -0.02 0.13 -0.15 0.11 -0.08 0.20 -0.12 84 8 0.01 -0.04 -0.01 0.05 0.13 0.06 -0.08 -0.18 -0.04 85 1 0.01 -0.05 -0.02 0.02 0.11 0.10 -0.04 -0.12 -0.08 86 6 0.00 0.05 0.05 -0.03 -0.05 -0.05 0.04 0.00 -0.01 87 8 -0.03 -0.02 0.00 0.02 0.02 0.03 0.01 0.01 -0.03 88 8 -0.11 0.14 0.11 0.06 -0.12 -0.13 0.07 -0.04 0.03 89 1 0.05 -0.06 -0.05 -0.06 0.06 0.09 0.01 0.01 -0.04 43 44 45 A A A Frequencies -- 244.3470 267.2733 276.6534 Red. masses -- 1.0902 6.9677 3.9402 Frc consts -- 0.0383 0.2933 0.1777 IR Inten -- 1.3513 3.1183 20.2111 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.05 -0.02 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.01 0.08 0.07 0.00 0.01 0.00 0.00 3 6 0.01 0.00 0.00 0.05 -0.02 0.03 0.00 0.00 0.00 4 6 0.00 -0.01 -0.01 0.04 -0.02 0.01 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.06 0.00 -0.01 0.01 0.00 0.00 6 1 0.01 0.01 -0.01 0.09 0.00 0.03 0.01 0.00 0.00 7 1 0.01 -0.01 -0.01 0.09 0.04 -0.01 0.01 0.00 0.00 8 1 0.00 0.00 -0.01 0.06 0.01 -0.01 0.01 0.00 0.00 9 1 -0.01 0.01 0.02 0.20 0.05 -0.02 0.01 0.00 0.00 10 8 0.00 0.02 -0.02 0.05 0.00 0.02 0.01 0.00 0.00 11 8 0.01 -0.01 0.01 0.05 0.24 0.04 0.00 0.01 0.00 12 8 -0.01 0.00 0.02 -0.04 0.00 0.05 0.00 0.00 0.01 13 1 -0.07 -0.01 0.02 0.27 0.00 0.13 0.00 0.00 0.01 14 8 -0.01 -0.01 0.00 -0.13 -0.01 0.05 -0.01 0.00 0.00 15 1 -0.01 0.01 0.02 -0.16 0.11 0.07 -0.01 0.01 0.00 16 6 0.01 0.00 -0.01 0.03 -0.03 -0.04 0.00 0.00 0.00 17 8 0.00 -0.02 0.00 0.01 -0.01 -0.03 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.02 -0.05 -0.09 0.00 -0.01 -0.01 19 6 0.00 -0.02 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 20 1 -0.26 -0.16 0.50 -0.04 -0.04 0.05 0.00 0.00 0.01 21 1 -0.09 -0.32 -0.45 -0.01 -0.07 -0.07 0.00 0.00 0.00 22 1 0.36 0.44 -0.02 0.04 0.04 -0.02 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.08 -0.04 -0.02 -0.01 0.00 -0.01 24 6 -0.01 0.00 0.00 -0.03 0.04 0.09 -0.01 0.00 -0.01 25 6 0.00 0.00 0.00 0.01 0.08 0.07 0.00 0.00 0.00 26 6 0.01 0.00 0.00 0.01 0.09 0.06 0.00 0.00 0.00 27 6 0.01 -0.01 0.01 0.00 0.07 0.02 0.00 0.00 0.00 28 1 0.01 0.00 -0.01 -0.10 -0.08 -0.01 0.00 0.00 -0.02 29 1 -0.01 0.00 0.01 0.00 0.05 0.07 0.00 0.00 0.01 30 1 0.01 0.00 0.00 -0.03 0.12 0.12 -0.01 0.00 0.01 31 1 0.01 -0.01 0.01 -0.07 0.11 0.01 -0.01 0.00 0.00 32 1 -0.01 0.00 0.00 -0.02 0.02 0.09 -0.01 0.00 -0.01 33 8 -0.02 0.01 0.00 -0.05 0.03 0.05 -0.02 0.01 -0.01 34 8 -0.01 -0.01 0.00 -0.02 0.02 0.08 0.00 0.00 -0.01 35 8 0.00 0.00 0.00 -0.02 0.13 0.03 -0.01 0.01 0.00 36 1 0.00 -0.01 0.00 0.00 0.10 0.03 0.01 -0.01 0.02 37 8 0.00 -0.01 0.00 -0.03 0.13 -0.04 -0.01 0.00 0.00 38 1 0.03 0.05 -0.03 0.03 0.13 -0.12 -0.01 -0.01 -0.01 39 6 0.00 0.01 0.01 -0.03 -0.15 -0.06 -0.01 -0.01 0.00 40 8 0.00 0.01 0.00 0.01 -0.20 -0.04 0.00 -0.01 0.01 41 8 -0.01 0.01 0.00 0.01 -0.24 -0.08 -0.01 -0.01 0.01 42 6 0.01 0.01 0.00 -0.08 -0.16 -0.11 0.00 -0.01 -0.01 43 1 0.01 0.01 0.00 -0.12 -0.21 -0.16 0.00 -0.02 -0.03 44 1 0.01 0.00 0.00 -0.07 -0.07 -0.09 0.01 0.00 -0.02 45 1 0.01 0.01 0.00 -0.10 -0.14 -0.13 0.01 0.01 -0.01 46 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.02 47 6 0.00 0.00 0.00 -0.03 -0.02 0.01 0.04 -0.01 -0.02 48 6 0.00 0.00 0.00 -0.02 0.01 -0.03 0.01 -0.01 -0.01 49 6 0.00 0.00 0.00 -0.02 0.05 -0.04 0.00 -0.01 0.01 50 6 0.00 0.00 0.00 -0.04 0.04 0.01 0.01 0.00 0.00 51 1 -0.01 0.00 -0.01 -0.02 -0.04 0.00 0.00 0.03 -0.04 52 1 0.00 0.00 0.00 -0.08 0.01 -0.03 0.02 -0.01 -0.01 53 1 0.00 0.00 0.00 -0.05 0.05 -0.01 0.02 0.00 0.00 54 1 0.00 0.00 0.00 -0.08 0.10 0.02 0.01 -0.02 0.00 55 1 -0.01 0.00 0.00 -0.05 -0.04 0.00 0.00 -0.01 -0.01 56 8 0.01 0.00 0.00 -0.04 -0.03 0.01 0.07 0.01 -0.04 57 8 0.00 -0.02 0.00 -0.02 -0.02 0.03 0.05 -0.04 0.03 58 8 0.00 0.00 0.00 0.07 -0.01 0.00 -0.07 -0.01 -0.04 59 1 0.00 0.00 0.00 0.06 -0.04 0.06 -0.09 -0.06 -0.12 60 8 0.00 -0.01 0.00 0.03 0.09 0.00 -0.04 -0.01 -0.01 61 1 0.00 -0.01 0.00 0.03 0.13 -0.05 -0.06 -0.01 0.00 62 6 0.00 0.01 0.00 -0.01 -0.01 -0.02 0.01 -0.01 0.02 63 8 0.00 0.01 0.00 -0.02 -0.02 -0.02 0.00 -0.01 0.03 64 8 0.01 0.01 0.00 -0.01 -0.03 -0.03 0.00 0.00 0.04 65 6 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.01 0.01 -0.04 66 1 -0.01 0.01 0.00 0.02 -0.02 0.01 0.00 -0.02 -0.07 67 1 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 -0.06 68 1 -0.01 0.01 0.00 0.02 -0.04 0.00 -0.03 0.06 -0.04 69 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.03 -0.03 -0.01 70 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.03 0.03 0.06 71 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 0.12 0.10 72 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 0.07 0.09 73 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.05 0.03 0.06 74 1 0.01 0.00 0.00 0.02 0.01 0.00 0.01 -0.03 -0.05 75 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.10 0.11 76 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.08 0.12 77 1 0.01 0.00 0.01 0.03 -0.01 0.01 0.04 0.08 0.12 78 1 0.00 0.00 0.00 0.02 0.00 -0.01 -0.09 0.09 0.09 79 8 0.00 0.00 0.00 0.02 0.01 0.00 -0.07 -0.01 -0.02 80 8 0.00 0.00 0.00 0.01 0.01 0.00 0.05 -0.05 0.04 81 1 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 0.02 0.01 82 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.09 0.22 -0.09 83 1 0.00 -0.01 0.01 0.00 0.02 -0.03 -0.08 0.73 -0.28 84 8 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.08 -0.16 0.04 85 1 0.00 0.01 0.00 0.00 -0.04 -0.01 -0.05 -0.13 0.00 86 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.04 -0.05 -0.04 87 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 88 8 0.00 0.00 0.00 0.00 0.02 0.03 0.00 -0.08 -0.11 89 1 0.00 0.00 0.00 0.01 0.00 -0.02 -0.05 0.00 0.02 46 47 48 A A A Frequencies -- 282.5540 285.1550 289.0338 Red. masses -- 4.4865 5.2031 3.8076 Frc consts -- 0.2110 0.2493 0.1874 IR Inten -- 35.3299 8.8847 12.6958 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.02 0.01 -0.01 0.00 0.02 -0.02 0.02 2 6 -0.03 -0.03 0.01 0.02 0.02 0.00 0.05 0.05 0.01 3 6 -0.02 -0.01 0.02 0.01 0.00 0.01 0.03 0.00 0.03 4 6 -0.01 0.01 0.03 0.01 0.00 0.00 0.02 0.00 0.03 5 6 0.02 -0.01 0.05 0.01 0.00 0.00 0.03 -0.01 0.02 6 1 -0.04 -0.02 0.02 0.02 0.00 0.01 0.04 0.00 0.04 7 1 -0.04 0.01 0.05 0.02 0.01 0.00 0.05 0.04 0.02 8 1 0.03 0.00 0.07 0.01 0.00 0.00 0.03 0.00 0.02 9 1 -0.04 -0.02 0.03 0.05 0.02 0.00 0.14 0.03 -0.03 10 8 0.03 -0.01 0.02 0.01 0.00 0.01 0.02 -0.02 0.05 11 8 -0.05 -0.08 -0.07 0.01 0.07 0.01 0.03 0.17 0.01 12 8 0.11 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.01 13 1 -0.19 -0.02 -0.03 0.05 0.00 0.02 0.13 0.01 0.03 14 8 0.05 0.01 0.00 -0.03 0.00 0.01 -0.05 0.00 0.02 15 1 0.01 -0.04 -0.08 -0.04 0.03 0.01 -0.09 0.05 -0.01 16 6 0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 17 8 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 18 8 -0.02 -0.02 -0.02 0.00 -0.01 -0.02 -0.01 -0.02 -0.04 19 6 -0.03 -0.02 -0.06 0.00 0.00 -0.01 0.00 -0.01 -0.07 20 1 -0.09 -0.01 -0.06 0.00 0.00 -0.01 -0.03 0.00 -0.07 21 1 -0.04 -0.05 -0.09 0.00 -0.01 -0.01 -0.01 -0.01 -0.10 22 1 0.02 -0.04 -0.06 0.01 0.00 -0.01 0.05 -0.03 -0.07 23 6 -0.04 0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.02 -0.05 24 6 0.04 0.01 -0.02 0.01 0.00 -0.02 0.03 -0.02 -0.03 25 6 -0.01 -0.02 -0.04 0.00 -0.01 0.01 0.00 -0.04 0.00 26 6 0.00 -0.02 -0.08 0.00 -0.01 0.01 0.01 -0.04 0.00 27 6 -0.07 0.01 -0.04 0.00 0.01 -0.01 0.02 0.02 -0.05 28 1 -0.05 0.02 0.01 -0.01 0.00 -0.02 -0.02 0.02 -0.04 29 1 0.03 -0.02 -0.08 -0.01 -0.03 0.01 -0.01 -0.08 -0.01 30 1 0.02 -0.09 -0.13 -0.01 0.00 0.02 -0.01 -0.02 0.02 31 1 -0.07 0.03 -0.03 -0.01 0.00 -0.02 -0.01 -0.01 -0.08 32 1 0.05 -0.03 -0.03 -0.01 0.01 -0.02 0.02 0.00 -0.03 33 8 -0.01 0.01 0.00 -0.02 0.01 -0.02 0.02 -0.02 -0.06 34 8 0.02 0.00 -0.02 0.02 0.00 -0.04 0.04 -0.03 -0.05 35 8 -0.19 -0.01 0.21 -0.05 0.01 0.03 -0.09 -0.01 0.04 36 1 -0.46 0.48 0.05 -0.06 0.06 0.03 -0.19 0.17 -0.02 37 8 0.23 0.18 -0.04 -0.03 -0.02 -0.02 -0.08 -0.11 -0.04 38 1 0.21 0.34 0.00 -0.01 -0.04 -0.04 -0.05 -0.16 -0.09 39 6 -0.03 -0.02 0.01 -0.03 -0.01 0.01 -0.06 0.01 0.05 40 8 -0.01 -0.02 0.02 -0.01 -0.01 0.03 -0.04 0.00 0.08 41 8 -0.02 -0.03 0.01 -0.02 -0.01 0.03 -0.05 0.05 0.12 42 6 0.01 -0.01 -0.02 0.02 0.00 -0.03 0.08 0.02 -0.07 43 1 0.00 -0.03 -0.05 0.02 -0.04 -0.06 0.09 -0.06 -0.15 44 1 0.01 -0.01 -0.03 0.03 -0.01 -0.06 0.10 -0.02 -0.14 45 1 0.02 0.02 -0.02 0.05 0.04 -0.03 0.17 0.15 -0.05 46 6 0.01 0.00 0.01 0.04 -0.01 0.01 0.04 0.00 0.00 47 6 0.00 -0.01 0.00 0.07 0.04 -0.02 0.03 0.02 0.00 48 6 0.00 -0.01 0.00 0.03 0.01 0.03 0.02 0.00 0.04 49 6 0.00 -0.01 0.00 0.02 -0.01 0.02 0.03 -0.03 0.02 50 6 0.02 -0.01 0.00 0.04 -0.01 -0.01 0.06 -0.03 -0.02 51 1 0.02 0.00 0.02 0.04 0.01 0.01 0.05 0.02 0.01 52 1 0.01 -0.01 -0.01 0.07 0.01 0.03 0.07 0.00 0.03 53 1 0.00 -0.01 0.00 0.07 -0.02 0.00 0.06 -0.03 0.00 54 1 0.04 -0.02 -0.01 0.06 -0.03 -0.01 0.08 -0.05 -0.02 55 1 0.00 -0.02 0.00 0.11 0.03 -0.02 0.08 0.03 0.00 56 8 -0.01 -0.01 0.01 0.05 0.00 0.00 0.05 0.02 0.00 57 8 0.00 0.00 0.00 0.05 0.10 -0.03 0.01 0.04 -0.06 58 8 -0.02 0.00 -0.01 -0.06 0.01 -0.01 -0.02 0.03 0.03 59 1 -0.02 0.02 -0.02 -0.07 -0.02 -0.10 -0.01 0.08 0.00 60 8 0.00 -0.01 0.00 -0.06 0.01 -0.02 -0.03 0.00 0.00 61 1 0.03 -0.02 0.01 -0.09 0.01 -0.01 -0.15 0.05 -0.03 62 6 -0.01 0.01 -0.01 0.02 -0.04 0.03 0.02 -0.02 0.02 63 8 0.00 0.02 -0.01 0.01 -0.03 0.03 0.02 -0.01 0.02 64 8 0.01 0.01 -0.01 0.01 -0.04 0.03 0.01 -0.01 0.03 65 6 0.00 0.00 0.01 -0.01 -0.01 -0.06 -0.01 0.00 -0.03 66 1 0.03 0.02 0.05 0.01 -0.05 -0.09 -0.01 -0.02 -0.05 67 1 0.00 0.01 -0.03 0.00 -0.02 -0.09 -0.01 -0.02 -0.06 68 1 -0.04 -0.02 0.02 -0.04 0.06 -0.05 -0.04 0.04 -0.03 69 6 0.00 0.00 0.00 0.02 -0.05 -0.03 -0.03 0.01 0.02 70 6 0.00 0.00 0.00 0.02 -0.06 0.09 -0.03 0.01 -0.03 71 6 0.00 0.00 0.00 0.06 -0.04 0.09 -0.04 0.02 -0.04 72 6 0.00 0.00 0.00 0.02 0.01 0.06 -0.03 0.00 -0.04 73 6 0.00 0.00 0.00 0.02 0.02 0.01 -0.03 0.02 -0.04 74 1 0.00 0.00 0.00 -0.01 -0.10 -0.05 -0.03 0.03 0.04 75 1 0.00 0.00 0.00 0.06 -0.11 0.01 -0.04 0.05 -0.01 76 1 0.00 0.00 -0.01 -0.03 -0.03 0.13 -0.01 0.00 -0.06 77 1 0.00 0.00 0.00 -0.03 -0.02 -0.05 -0.06 0.02 -0.04 78 1 0.00 0.00 0.00 -0.06 -0.13 0.18 -0.01 0.04 -0.06 79 8 0.00 0.00 0.00 0.07 -0.07 0.01 -0.05 0.01 0.00 80 8 0.00 0.00 0.00 -0.12 0.00 -0.05 0.03 -0.03 0.01 81 1 -0.01 0.01 0.00 -0.17 0.17 -0.13 0.15 -0.16 0.04 82 8 0.00 0.00 0.00 -0.11 0.01 0.19 0.01 -0.02 -0.04 83 1 -0.01 0.02 -0.02 -0.52 0.26 -0.08 0.33 -0.40 0.22 84 8 0.00 -0.01 0.00 0.00 0.28 -0.03 -0.01 -0.06 0.01 85 1 0.00 -0.02 0.01 0.02 0.19 -0.09 -0.02 0.00 0.04 86 6 0.00 0.00 0.00 -0.01 -0.06 -0.08 -0.01 0.01 0.03 87 8 0.00 0.00 0.00 -0.01 -0.06 -0.08 0.00 0.04 0.05 88 8 0.00 0.00 0.01 0.02 -0.08 -0.11 -0.01 0.02 0.01 89 1 0.00 0.00 0.00 -0.01 -0.06 -0.10 -0.02 0.03 0.08 49 50 51 A A A Frequencies -- 293.1438 296.1639 301.8910 Red. masses -- 3.3747 3.5775 4.6651 Frc consts -- 0.1709 0.1849 0.2505 IR Inten -- 20.4216 5.7069 9.8209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.06 -0.04 0.01 -0.06 -0.05 0.03 -0.07 2 6 -0.03 -0.01 0.01 0.02 0.04 0.01 -0.02 -0.01 0.02 3 6 0.00 -0.02 -0.03 0.04 -0.01 -0.02 0.02 -0.06 0.02 4 6 0.00 -0.03 -0.06 0.03 -0.04 -0.07 0.00 -0.05 -0.06 5 6 -0.01 0.02 -0.08 -0.02 0.03 -0.11 -0.03 0.01 -0.08 6 1 0.04 0.02 -0.04 0.10 0.02 -0.02 0.06 -0.01 0.00 7 1 0.02 -0.06 -0.08 0.08 -0.05 -0.11 0.03 -0.08 -0.09 8 1 -0.02 0.00 -0.09 -0.03 0.01 -0.14 -0.04 -0.03 -0.09 9 1 -0.09 0.01 0.05 0.02 0.05 0.02 0.03 0.04 0.13 10 8 -0.03 0.05 -0.06 -0.04 0.05 -0.03 -0.05 0.08 -0.08 11 8 -0.01 -0.08 0.04 0.03 0.07 0.09 -0.05 0.01 -0.09 12 8 -0.04 0.01 0.02 -0.12 0.00 0.00 0.14 -0.01 0.15 13 1 -0.05 -0.03 0.05 0.17 -0.01 0.08 -0.40 -0.11 0.10 14 8 0.00 -0.03 -0.02 -0.06 -0.04 -0.01 0.00 -0.05 -0.01 15 1 0.04 0.00 0.08 -0.01 0.04 0.12 0.03 -0.03 0.06 16 6 0.02 -0.02 -0.01 0.01 -0.03 -0.01 0.01 -0.01 -0.01 17 8 0.03 -0.03 -0.01 0.03 -0.03 -0.02 0.02 -0.04 -0.01 18 8 0.04 0.01 0.03 0.04 0.03 0.04 0.03 0.03 0.06 19 6 0.02 0.01 0.16 0.02 0.02 0.17 0.03 0.03 0.16 20 1 0.11 -0.01 0.16 0.14 0.00 0.16 0.14 0.00 0.16 21 1 0.06 0.04 0.26 0.07 0.05 0.29 0.07 0.06 0.26 22 1 -0.12 0.05 0.17 -0.14 0.05 0.18 -0.11 0.07 0.17 23 6 -0.01 0.00 0.01 0.04 -0.01 0.00 -0.04 0.02 -0.06 24 6 0.00 0.01 0.00 0.04 -0.03 -0.02 0.01 0.03 0.01 25 6 0.01 0.00 0.02 0.01 -0.07 -0.01 0.00 0.08 -0.04 26 6 0.00 0.01 0.02 0.04 -0.03 0.01 -0.03 0.03 -0.09 27 6 -0.01 -0.02 0.06 0.05 -0.02 0.04 -0.03 0.06 -0.12 28 1 0.03 0.00 -0.04 0.04 -0.02 -0.01 -0.10 0.02 0.00 29 1 0.00 -0.02 0.02 -0.01 -0.10 -0.01 0.06 0.13 -0.07 30 1 0.00 0.02 0.04 0.03 0.02 0.04 0.00 -0.04 -0.14 31 1 0.01 -0.01 0.08 0.05 -0.05 0.03 -0.02 0.08 -0.10 32 1 -0.01 0.00 0.00 0.02 -0.02 -0.03 0.05 0.01 0.01 33 8 -0.08 0.06 0.01 0.02 -0.03 -0.02 0.07 -0.01 -0.02 34 8 0.02 -0.03 -0.03 0.02 -0.04 -0.04 -0.01 0.07 0.06 35 8 -0.03 0.04 0.01 -0.10 -0.04 0.06 0.06 0.02 0.02 36 1 0.03 -0.02 0.07 -0.32 0.29 -0.11 0.08 0.01 0.03 37 8 0.04 0.09 -0.01 0.02 0.01 -0.09 -0.01 -0.07 0.06 38 1 0.04 0.08 0.00 0.02 -0.08 -0.11 -0.04 0.01 0.10 39 6 0.01 -0.01 -0.02 0.01 0.02 0.01 -0.08 -0.03 0.03 40 8 0.02 -0.02 -0.03 -0.01 0.02 0.00 -0.05 -0.06 0.07 41 8 0.02 -0.05 -0.05 0.00 0.04 0.02 -0.06 0.01 0.10 42 6 -0.04 -0.02 0.02 0.02 0.02 0.00 0.07 -0.03 -0.11 43 1 -0.05 0.00 0.04 0.03 0.02 0.01 0.07 -0.13 -0.21 44 1 -0.04 0.01 0.05 0.02 -0.01 -0.01 0.09 -0.07 -0.19 45 1 -0.07 -0.06 0.01 0.03 0.02 0.01 0.16 0.12 -0.09 46 6 0.05 -0.01 0.00 -0.02 0.01 0.00 0.01 0.00 0.03 47 6 0.06 0.04 -0.01 -0.04 -0.03 0.01 0.00 0.00 0.00 48 6 0.03 0.01 0.05 -0.02 -0.03 -0.01 -0.01 0.02 -0.02 49 6 0.03 -0.01 0.02 0.00 -0.03 0.00 -0.01 0.04 -0.01 50 6 0.04 -0.02 -0.01 0.02 -0.03 -0.03 -0.01 0.04 0.05 51 1 0.03 0.01 -0.01 0.02 0.03 0.03 0.00 -0.03 0.02 52 1 0.07 0.01 0.05 0.01 -0.03 -0.03 -0.05 0.02 -0.01 53 1 0.07 -0.02 0.00 -0.03 -0.03 0.01 -0.02 0.06 -0.02 54 1 0.06 -0.02 -0.01 0.03 -0.05 -0.04 -0.02 0.07 0.05 55 1 0.12 0.05 0.00 -0.07 -0.03 0.01 0.00 -0.02 -0.02 56 8 0.08 0.02 -0.01 -0.06 -0.02 0.01 0.01 0.00 0.03 57 8 0.03 0.06 -0.07 -0.03 -0.04 0.04 0.00 0.00 0.00 58 8 0.00 0.03 0.04 -0.05 0.00 -0.02 0.03 -0.02 -0.01 59 1 0.00 0.05 0.01 -0.04 0.02 -0.05 0.02 -0.05 0.02 60 8 -0.05 0.02 -0.01 0.01 -0.02 0.01 0.03 -0.01 0.00 61 1 -0.22 0.10 -0.05 0.15 -0.07 0.03 -0.03 0.01 0.00 62 6 0.04 -0.05 0.04 -0.03 0.05 -0.02 -0.01 -0.01 -0.03 63 8 0.02 -0.04 0.04 0.00 0.06 -0.02 -0.03 -0.01 -0.03 64 8 0.02 -0.05 0.05 0.00 0.07 -0.02 -0.03 -0.06 -0.07 65 6 -0.02 -0.02 -0.08 0.00 0.03 0.06 0.03 -0.02 0.05 66 1 0.00 -0.07 -0.13 -0.03 0.07 0.09 0.06 0.00 0.10 67 1 -0.01 -0.04 -0.14 0.00 0.02 0.10 0.03 0.04 0.08 68 1 -0.07 0.08 -0.08 0.03 -0.02 0.06 0.05 -0.09 0.05 69 6 -0.02 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 70 6 -0.04 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 0.01 71 6 -0.03 0.02 -0.01 0.01 -0.02 -0.01 0.01 0.01 0.01 72 6 -0.03 0.01 -0.02 0.02 -0.01 0.01 0.00 0.00 0.00 73 6 -0.02 0.03 -0.04 0.00 -0.02 0.02 0.00 0.00 0.00 74 1 -0.03 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 -0.01 75 1 -0.03 0.04 0.00 0.01 -0.02 -0.01 0.01 0.00 0.00 76 1 -0.03 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 77 1 -0.06 0.03 -0.05 0.04 -0.02 0.03 0.00 0.01 0.00 78 1 -0.03 0.02 -0.02 0.03 -0.01 -0.01 -0.01 -0.01 0.02 79 8 -0.05 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 80 8 0.01 -0.04 -0.01 0.00 0.03 0.02 0.00 -0.01 -0.01 81 1 0.16 -0.16 0.01 -0.12 0.10 0.02 0.02 0.00 -0.02 82 8 -0.02 0.00 0.01 0.02 -0.02 -0.02 0.00 0.02 0.01 83 1 0.29 -0.43 0.26 -0.17 0.28 -0.19 -0.01 0.00 0.01 84 8 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 85 1 -0.02 0.05 0.01 0.01 -0.04 0.01 -0.01 -0.02 -0.01 86 6 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 87 8 0.00 0.02 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 88 8 -0.01 -0.01 -0.02 0.00 0.01 0.02 0.00 0.00 0.00 89 1 -0.02 0.02 0.06 0.02 -0.01 -0.02 0.00 0.00 -0.01 52 53 54 A A A Frequencies -- 306.8428 315.5061 318.1035 Red. masses -- 3.6215 4.9114 2.1880 Frc consts -- 0.2009 0.2881 0.1304 IR Inten -- 33.2273 37.1507 113.1880 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.01 0.03 0.00 0.01 0.01 0.00 3 6 0.00 0.01 0.00 0.02 -0.02 0.03 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.01 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 0.03 -0.01 0.02 0.02 0.00 0.01 7 1 0.01 0.01 0.00 0.01 -0.02 -0.02 0.02 0.00 -0.01 8 1 0.00 0.01 -0.01 -0.01 -0.06 0.01 0.00 0.01 -0.02 9 1 0.00 0.00 -0.01 0.10 0.05 0.04 0.02 0.01 0.00 10 8 0.00 -0.01 0.01 -0.02 0.04 -0.03 0.00 0.00 0.01 11 8 0.01 0.01 0.02 -0.03 0.12 -0.06 0.01 0.02 0.01 12 8 -0.03 0.00 -0.02 0.13 0.00 0.09 -0.02 0.00 0.00 13 1 0.06 0.01 -0.01 -0.17 -0.05 0.06 0.02 0.00 0.00 14 8 0.00 0.00 0.00 -0.03 -0.02 0.04 -0.01 -0.01 -0.01 15 1 0.00 0.01 0.00 -0.06 0.02 0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.01 0.01 19 6 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.04 -0.01 0.05 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.02 0.01 0.07 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 -0.03 0.02 0.05 0.00 0.00 0.00 23 6 0.01 0.00 0.00 -0.02 0.02 0.00 0.01 -0.02 0.03 24 6 0.00 -0.01 0.00 -0.01 -0.04 0.01 -0.03 0.04 -0.06 25 6 0.00 -0.01 0.00 -0.03 -0.05 -0.01 -0.02 0.04 -0.01 26 6 0.01 -0.01 0.00 -0.05 -0.01 -0.01 0.00 0.02 -0.02 27 6 0.01 -0.01 0.01 -0.06 0.05 -0.07 0.01 0.01 0.00 28 1 0.02 0.00 0.00 -0.09 0.05 0.09 -0.02 -0.02 0.06 29 1 -0.01 -0.02 0.00 -0.02 -0.04 -0.03 -0.02 0.10 0.01 30 1 0.01 0.01 0.01 -0.05 -0.06 -0.02 0.02 0.03 -0.03 31 1 0.01 -0.01 0.01 -0.10 0.03 -0.11 0.00 0.03 0.02 32 1 0.00 -0.01 0.00 -0.01 -0.02 0.02 -0.11 0.01 -0.11 33 8 0.00 -0.01 0.00 0.08 -0.07 0.01 0.03 -0.03 0.04 34 8 -0.01 -0.01 0.00 -0.01 -0.02 0.02 0.02 0.16 -0.08 35 8 -0.01 -0.01 0.01 -0.01 -0.08 0.00 0.00 0.01 0.05 36 1 -0.06 0.05 -0.03 -0.03 -0.06 -0.02 0.09 -0.06 0.14 37 8 0.01 0.00 -0.02 -0.01 0.00 0.03 -0.01 0.00 0.00 38 1 0.01 -0.02 -0.02 0.01 0.09 0.02 -0.01 -0.01 0.00 39 6 0.01 0.01 0.00 0.04 0.03 -0.01 0.00 -0.02 0.00 40 8 0.00 0.01 0.00 0.05 0.05 -0.02 -0.01 0.00 -0.02 41 8 0.00 0.01 0.00 0.05 -0.01 -0.04 -0.01 -0.03 -0.03 42 6 0.00 0.01 0.01 -0.04 0.05 0.08 -0.01 -0.02 0.00 43 1 0.00 0.01 0.01 -0.06 0.10 0.13 0.00 -0.01 0.01 44 1 0.00 0.00 0.01 -0.05 0.10 0.13 -0.01 -0.03 0.00 45 1 0.00 0.00 0.01 -0.11 -0.04 0.06 0.00 -0.02 0.00 46 6 -0.01 0.01 0.01 -0.04 -0.01 -0.09 -0.01 0.00 -0.03 47 6 -0.03 -0.04 0.01 -0.06 0.00 0.01 0.03 0.01 0.00 48 6 -0.02 -0.01 -0.01 -0.02 -0.02 0.00 0.01 0.00 0.01 49 6 -0.01 0.00 -0.01 -0.02 -0.03 -0.01 -0.01 -0.02 0.04 50 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.02 0.00 0.00 51 1 -0.01 0.00 0.01 -0.05 0.00 -0.10 0.00 0.00 -0.02 52 1 -0.04 -0.02 -0.03 -0.01 -0.02 -0.01 0.01 0.00 0.01 53 1 -0.04 0.01 0.00 -0.04 -0.05 0.02 -0.01 -0.02 0.04 54 1 0.00 0.01 0.00 -0.11 -0.06 -0.04 0.02 -0.08 -0.02 55 1 -0.06 -0.03 0.02 -0.08 0.04 0.03 0.03 0.02 0.01 56 8 -0.01 -0.01 0.01 -0.06 0.01 -0.08 0.00 0.00 -0.02 57 8 -0.02 -0.09 0.01 -0.06 -0.02 0.00 0.03 0.00 0.02 58 8 0.02 0.00 0.01 0.07 0.03 0.05 0.00 0.00 0.01 59 1 0.02 0.01 0.04 0.09 0.09 0.13 0.00 -0.02 0.00 60 8 0.02 -0.01 0.00 0.03 0.00 0.03 -0.02 -0.12 0.01 61 1 0.08 -0.03 0.01 -0.06 0.07 -0.04 0.64 -0.49 0.27 62 6 -0.02 0.03 -0.02 0.02 -0.02 0.04 -0.01 0.00 0.00 63 8 -0.01 0.04 -0.02 0.07 -0.07 0.05 0.00 -0.01 0.00 64 8 -0.01 0.01 -0.04 0.01 0.14 0.18 -0.02 0.03 0.03 65 6 0.01 0.02 0.06 -0.05 -0.02 -0.20 -0.01 0.00 -0.04 66 1 0.00 0.06 0.10 -0.07 -0.11 -0.32 0.01 -0.01 -0.04 67 1 0.00 0.03 0.10 -0.05 -0.12 -0.29 -0.01 0.00 -0.07 68 1 0.04 -0.05 0.06 -0.14 0.19 -0.19 -0.04 0.02 -0.03 69 6 0.01 0.02 -0.03 -0.01 0.02 -0.02 0.01 -0.01 0.01 70 6 0.03 0.02 0.07 0.03 0.01 0.01 -0.01 0.00 -0.01 71 6 0.04 0.11 0.07 0.01 0.02 0.00 0.00 0.00 0.00 72 6 0.00 0.04 -0.02 0.00 -0.01 -0.03 0.01 0.00 0.01 73 6 0.01 0.02 -0.02 -0.03 0.00 -0.03 0.02 -0.01 0.02 74 1 -0.01 -0.02 -0.05 -0.04 0.00 -0.01 0.03 0.00 0.00 75 1 0.05 0.08 0.01 0.02 0.02 -0.02 -0.01 -0.01 0.01 76 1 0.00 0.00 -0.02 0.02 -0.03 -0.06 0.00 0.02 0.03 77 1 0.05 0.06 0.05 -0.01 0.00 -0.02 0.02 0.00 0.02 78 1 -0.07 -0.03 0.16 0.01 -0.02 0.03 -0.01 0.02 -0.01 79 8 0.02 0.02 0.06 0.01 0.01 0.03 -0.01 0.00 -0.02 80 8 0.04 -0.10 -0.19 0.02 -0.01 -0.05 -0.01 0.00 0.01 81 1 0.39 -0.16 -0.28 0.02 0.05 -0.08 0.05 -0.06 0.03 82 8 -0.09 0.15 0.16 -0.01 0.00 0.04 -0.01 0.01 -0.01 83 1 0.17 -0.44 0.43 -0.18 0.16 -0.08 0.15 -0.21 0.12 84 8 -0.01 -0.07 -0.01 0.03 -0.03 0.02 -0.01 0.02 -0.01 85 1 0.00 -0.01 -0.01 0.02 0.00 0.05 0.01 0.05 -0.03 86 6 0.00 0.01 -0.04 0.01 0.02 -0.01 0.00 -0.01 0.00 87 8 0.00 -0.07 -0.08 0.00 -0.02 -0.03 0.00 0.01 0.01 88 8 0.00 0.01 0.02 0.01 0.02 0.04 0.00 -0.01 -0.02 89 1 0.02 -0.05 -0.17 0.02 -0.02 -0.07 -0.01 0.01 0.03 55 56 57 A A A Frequencies -- 320.2945 330.0776 339.4100 Red. masses -- 4.2300 2.6237 5.3729 Frc consts -- 0.2557 0.1684 0.3647 IR Inten -- 15.5260 45.1815 6.7441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 -0.01 0.00 -0.02 -0.07 0.02 2 6 -0.01 -0.04 0.00 0.00 0.01 0.00 -0.03 -0.01 -0.02 3 6 -0.01 0.01 -0.02 0.00 0.01 0.00 -0.04 0.03 -0.02 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 0.04 0.02 5 6 0.00 0.03 -0.01 0.00 -0.01 0.01 -0.05 -0.05 0.05 6 1 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.09 0.02 -0.04 7 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.08 0.00 0.03 8 1 -0.01 0.07 -0.04 0.00 -0.02 0.02 -0.04 -0.13 0.11 9 1 -0.08 -0.05 -0.03 0.00 0.01 0.00 -0.06 0.00 0.00 10 8 0.01 -0.04 0.02 0.00 0.01 0.00 -0.04 0.02 -0.08 11 8 0.03 -0.12 0.03 0.00 0.02 0.01 -0.02 -0.04 -0.01 12 8 -0.11 -0.01 -0.06 0.01 0.00 0.00 0.10 0.04 0.00 13 1 0.14 0.02 -0.03 -0.01 0.01 -0.01 -0.21 0.01 -0.06 14 8 0.04 0.00 -0.05 -0.01 0.01 0.01 0.00 0.04 0.08 15 1 0.08 -0.04 0.00 -0.02 0.02 0.00 -0.06 0.03 -0.04 16 6 -0.02 0.03 0.02 0.01 -0.01 -0.01 0.02 -0.05 -0.01 17 8 -0.02 0.01 0.02 0.00 0.00 -0.01 0.01 0.00 -0.01 18 8 -0.02 0.02 0.06 0.01 -0.01 -0.02 0.03 -0.02 -0.07 19 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 20 1 -0.03 0.01 -0.03 0.01 0.00 0.00 0.02 0.00 0.01 21 1 -0.02 0.00 -0.04 0.01 0.00 0.00 0.01 0.01 0.04 22 1 0.01 -0.02 -0.03 0.00 0.00 0.00 -0.02 0.00 0.02 23 6 0.04 -0.03 -0.02 -0.02 0.00 0.01 -0.02 0.00 0.02 24 6 0.03 0.05 0.02 -0.01 0.00 -0.03 0.05 0.03 0.01 25 6 0.04 0.07 0.01 -0.01 0.00 -0.01 0.08 0.05 0.05 26 6 0.06 0.02 -0.01 -0.01 0.00 0.00 0.01 0.02 0.03 27 6 0.08 -0.03 0.03 -0.01 0.00 0.01 -0.01 0.01 0.02 28 1 0.07 -0.07 -0.07 -0.01 0.01 0.01 -0.02 -0.02 0.01 29 1 0.05 0.07 0.02 -0.02 0.01 0.00 0.07 0.00 0.03 30 1 0.06 0.05 -0.01 0.00 0.00 0.00 -0.03 0.00 0.07 31 1 0.12 -0.02 0.07 -0.02 0.01 0.01 -0.01 0.04 0.04 32 1 0.05 0.04 0.02 -0.05 -0.01 -0.06 -0.03 0.02 -0.03 33 8 0.02 0.05 0.00 -0.03 0.00 0.00 -0.03 0.05 0.05 34 8 0.01 0.03 0.03 0.02 0.04 -0.05 0.14 -0.01 -0.11 35 8 0.03 0.09 0.03 -0.01 0.00 0.01 0.01 0.15 -0.03 36 1 0.09 0.04 0.09 0.02 -0.03 0.04 0.19 -0.05 0.11 37 8 0.04 0.01 -0.03 -0.01 -0.01 0.00 -0.05 -0.04 0.03 38 1 0.01 -0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.02 -0.02 39 6 -0.06 -0.04 0.02 0.01 0.00 0.00 -0.02 -0.02 0.00 40 8 -0.08 -0.08 0.02 0.01 0.02 0.00 -0.01 -0.03 0.00 41 8 -0.06 0.05 0.10 0.01 -0.03 -0.03 -0.02 -0.05 -0.01 42 6 0.08 -0.09 -0.14 -0.02 0.02 0.03 -0.01 -0.03 -0.02 43 1 0.10 -0.17 -0.22 -0.02 0.04 0.05 -0.01 -0.04 -0.03 44 1 0.09 -0.16 -0.23 -0.02 0.03 0.05 -0.01 -0.03 -0.02 45 1 0.19 0.07 -0.11 -0.04 -0.02 0.03 0.00 -0.01 -0.02 46 6 -0.01 0.00 -0.05 0.04 0.00 0.03 0.05 0.02 -0.03 47 6 -0.05 0.00 0.01 0.02 0.01 -0.01 -0.04 -0.02 0.04 48 6 -0.02 -0.01 0.01 0.00 0.00 0.03 0.02 -0.07 0.02 49 6 -0.02 -0.01 0.00 0.01 0.00 0.02 0.04 -0.10 0.01 50 6 -0.02 -0.01 -0.01 0.03 0.00 0.02 0.12 -0.08 -0.10 51 1 -0.02 -0.01 -0.06 0.03 0.01 0.02 0.14 0.07 0.06 52 1 -0.03 -0.01 0.00 0.00 0.00 0.03 0.12 -0.07 -0.01 53 1 -0.04 -0.01 0.01 0.01 0.01 0.01 0.05 -0.10 0.01 54 1 -0.07 -0.03 -0.01 0.09 -0.01 0.01 0.13 -0.16 -0.12 55 1 -0.05 0.03 0.02 0.09 0.02 0.00 -0.08 -0.01 0.04 56 8 -0.03 0.01 -0.04 0.08 0.02 0.02 -0.09 -0.02 0.00 57 8 -0.06 -0.02 -0.03 -0.02 -0.04 -0.12 -0.03 0.03 0.09 58 8 0.06 0.02 0.05 0.06 0.03 0.06 -0.14 0.00 -0.03 59 1 0.08 0.08 0.14 0.08 0.09 0.13 -0.13 0.05 -0.18 60 8 0.04 -0.03 0.02 0.00 -0.05 0.00 0.06 -0.09 0.03 61 1 -0.09 0.04 -0.02 0.14 -0.14 0.08 -0.37 0.13 -0.12 62 6 0.02 -0.02 0.02 0.00 -0.01 -0.01 -0.01 0.05 -0.01 63 8 0.03 -0.05 0.03 -0.03 0.01 -0.01 -0.01 0.06 -0.01 64 8 0.00 0.07 0.11 0.00 -0.07 -0.06 -0.01 0.09 0.02 65 6 -0.03 -0.02 -0.12 0.02 0.01 0.06 -0.02 0.05 0.04 66 1 -0.02 -0.08 -0.19 0.04 0.02 0.09 -0.03 0.08 0.06 67 1 -0.02 -0.07 -0.19 0.02 0.05 0.09 -0.02 0.05 0.05 68 1 -0.09 0.10 -0.12 0.05 -0.06 0.06 0.00 0.02 0.04 69 6 -0.02 0.02 -0.02 -0.05 0.01 0.00 -0.01 0.01 0.01 70 6 0.02 0.01 0.01 0.00 0.02 -0.01 0.01 0.03 -0.04 71 6 0.00 0.01 -0.01 -0.02 0.04 -0.02 0.02 -0.02 -0.01 72 6 -0.01 -0.01 -0.04 -0.04 0.00 -0.07 0.04 -0.03 0.00 73 6 -0.05 0.01 -0.04 -0.06 0.02 -0.08 0.01 -0.02 0.04 74 1 -0.06 0.01 0.00 -0.07 0.02 0.03 0.03 0.05 0.01 75 1 0.02 0.03 -0.02 0.01 0.10 -0.03 0.00 -0.05 0.00 76 1 0.01 -0.03 -0.08 0.01 -0.02 -0.15 0.03 0.00 0.02 77 1 -0.03 0.01 -0.04 -0.08 0.03 -0.08 0.03 -0.03 0.03 78 1 0.02 -0.02 0.01 -0.01 0.01 0.00 -0.02 0.07 -0.04 79 8 0.01 0.01 0.04 -0.04 0.01 0.03 -0.02 0.01 -0.09 80 8 0.02 -0.01 -0.04 0.05 -0.04 -0.04 0.06 -0.02 -0.08 81 1 -0.03 0.08 -0.07 -0.02 0.07 -0.08 0.15 -0.05 -0.09 82 8 0.00 -0.02 0.04 0.01 -0.06 0.07 -0.05 -0.03 0.07 83 1 -0.27 0.30 -0.18 -0.49 0.54 -0.32 -0.24 0.06 -0.05 84 8 0.04 -0.03 0.03 0.05 -0.03 0.04 0.01 -0.03 -0.04 85 1 0.01 -0.02 0.07 -0.01 -0.06 0.13 0.02 -0.07 -0.06 86 6 0.00 0.02 0.00 -0.02 0.01 0.02 0.00 0.01 0.03 87 8 0.00 -0.01 -0.02 -0.01 0.01 0.03 0.02 0.05 0.06 88 8 0.01 0.01 0.04 -0.02 0.01 0.02 0.00 0.01 0.02 89 1 0.02 -0.02 -0.05 -0.01 0.01 0.04 -0.02 0.05 0.11 58 59 60 A A A Frequencies -- 339.9767 346.4629 352.7441 Red. masses -- 4.6958 4.4599 2.7057 Frc consts -- 0.3198 0.3154 0.1984 IR Inten -- 1.3252 15.7122 78.8829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.01 0.03 0.14 -0.04 0.00 0.03 -0.01 2 6 -0.01 0.00 -0.01 0.05 -0.03 -0.01 0.01 -0.03 -0.03 3 6 -0.01 0.02 -0.01 0.04 -0.08 0.01 0.00 -0.02 -0.01 4 6 -0.02 0.02 0.01 0.06 -0.07 -0.02 0.00 -0.01 0.00 5 6 -0.02 -0.03 0.02 0.07 0.09 -0.06 0.00 0.01 0.00 6 1 -0.04 0.01 -0.01 0.09 -0.05 0.01 -0.02 -0.01 -0.03 7 1 -0.03 0.01 0.01 0.09 -0.03 -0.02 -0.01 -0.02 0.01 8 1 -0.01 -0.07 0.05 0.06 0.23 -0.16 0.00 0.02 -0.01 9 1 -0.03 0.01 0.00 0.12 -0.04 -0.01 0.03 -0.02 -0.01 10 8 -0.02 0.01 -0.03 0.07 -0.05 0.07 0.00 -0.02 -0.02 11 8 -0.01 -0.01 0.01 0.01 0.03 -0.09 0.00 -0.02 -0.05 12 8 0.04 0.02 0.00 -0.08 -0.06 0.06 0.03 -0.01 0.03 13 1 -0.08 0.01 -0.03 0.15 -0.08 0.13 -0.09 -0.04 0.03 14 8 0.00 0.02 0.04 0.02 -0.09 -0.14 0.01 -0.02 -0.02 15 1 -0.04 0.02 -0.01 0.13 -0.10 0.04 0.02 -0.03 -0.02 16 6 0.01 -0.03 -0.01 -0.03 0.11 0.03 -0.01 0.03 0.02 17 8 0.01 0.00 -0.01 -0.04 0.01 0.06 -0.01 0.01 0.02 18 8 0.02 -0.01 -0.05 -0.06 0.05 0.17 -0.01 0.01 0.05 19 6 0.01 0.00 0.01 -0.02 0.01 -0.05 -0.01 0.01 -0.01 20 1 0.01 0.00 0.01 -0.06 0.02 -0.06 -0.02 0.01 -0.03 21 1 0.01 0.00 0.02 -0.05 0.01 -0.10 -0.02 0.01 -0.01 22 1 -0.01 0.00 0.01 0.06 -0.01 -0.06 0.00 -0.02 -0.01 23 6 -0.01 0.00 0.01 -0.04 0.00 0.03 -0.02 0.00 0.00 24 6 0.01 0.02 -0.02 0.00 -0.01 -0.02 0.06 -0.03 0.06 25 6 0.02 0.02 0.02 0.00 0.05 -0.02 0.06 0.01 0.03 26 6 0.01 0.00 0.01 -0.03 0.03 -0.04 0.01 0.01 0.01 27 6 -0.01 0.00 0.02 -0.03 0.05 -0.05 -0.01 0.02 -0.02 28 1 -0.01 -0.01 0.01 -0.07 0.00 0.06 -0.02 0.01 0.01 29 1 0.02 0.00 0.02 0.03 0.06 -0.05 0.08 -0.05 -0.01 30 1 -0.01 0.00 0.02 -0.02 0.00 -0.06 -0.03 -0.03 0.03 31 1 -0.01 0.01 0.02 -0.08 0.10 -0.04 -0.03 0.04 -0.02 32 1 -0.03 0.01 -0.04 -0.04 -0.04 -0.06 0.08 -0.02 0.07 33 8 -0.02 0.02 0.02 -0.02 -0.02 0.03 -0.02 0.03 0.02 34 8 0.06 0.03 -0.07 0.04 0.01 -0.07 0.03 -0.13 0.02 35 8 -0.01 0.05 0.00 -0.01 0.04 0.02 0.02 0.08 -0.04 36 1 0.11 -0.06 0.10 -0.02 0.08 0.02 -0.10 0.17 -0.15 37 8 -0.02 -0.02 0.00 -0.04 -0.04 0.05 -0.03 -0.03 0.02 38 1 0.00 -0.01 -0.02 -0.09 -0.06 0.12 -0.01 -0.02 0.00 39 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 40 8 0.00 0.00 0.00 0.03 0.03 0.01 -0.01 0.00 0.01 41 8 -0.01 -0.03 -0.01 0.00 -0.10 -0.07 -0.01 -0.03 -0.01 42 6 -0.01 0.00 0.00 -0.04 0.04 0.06 0.00 0.00 0.00 43 1 -0.01 0.00 0.00 -0.05 0.07 0.10 0.00 -0.01 0.00 44 1 -0.01 0.00 0.01 -0.05 0.07 0.11 0.00 0.00 0.00 45 1 -0.01 -0.01 0.00 -0.08 -0.02 0.05 0.00 0.00 0.00 46 6 0.04 0.01 0.00 0.03 0.00 0.01 -0.01 0.01 -0.03 47 6 -0.03 -0.01 0.01 -0.02 0.00 0.02 0.03 -0.03 -0.02 48 6 -0.01 -0.02 0.02 0.01 -0.02 0.01 0.02 -0.05 0.02 49 6 0.01 -0.04 0.01 0.02 -0.04 0.00 0.02 -0.03 0.01 50 6 0.06 -0.03 -0.03 0.05 -0.03 -0.04 0.03 -0.04 -0.04 51 1 0.07 0.03 0.03 0.05 0.02 0.03 0.02 0.04 0.00 52 1 0.02 -0.03 0.01 0.05 -0.02 0.00 0.06 -0.06 -0.02 53 1 0.00 -0.02 0.00 0.03 -0.04 -0.01 0.02 -0.06 0.04 54 1 0.09 -0.07 -0.04 0.08 -0.07 -0.04 -0.01 -0.03 -0.04 55 1 -0.01 0.01 0.02 -0.03 0.00 0.01 0.06 0.00 0.00 56 8 0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 -0.04 -0.03 57 8 -0.05 -0.04 -0.06 -0.02 0.01 0.01 0.01 -0.02 -0.04 58 8 0.00 0.02 0.03 -0.05 0.00 -0.01 0.01 0.04 0.03 59 1 0.03 0.11 0.06 -0.04 0.03 -0.06 0.02 0.08 0.01 60 8 0.06 -0.08 0.02 0.06 -0.06 0.02 -0.12 0.12 -0.03 61 1 -0.20 0.04 -0.05 -0.53 0.23 -0.16 0.78 -0.28 0.19 62 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 0.03 0.00 63 8 -0.01 0.02 0.00 0.00 0.03 0.00 0.00 0.03 -0.01 64 8 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.06 0.01 65 6 0.00 0.02 0.03 -0.01 0.02 0.02 -0.01 0.03 0.02 66 1 0.00 0.03 0.05 -0.01 0.03 0.04 -0.03 0.04 0.02 67 1 0.00 0.03 0.03 -0.01 0.02 0.02 -0.01 0.01 0.04 68 1 0.00 -0.01 0.03 -0.01 0.00 0.03 0.02 0.02 0.01 69 6 0.00 0.03 -0.05 0.00 0.01 -0.01 0.00 0.00 0.00 70 6 0.02 -0.06 0.08 0.01 0.00 0.00 -0.01 0.00 0.01 71 6 -0.04 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 72 6 -0.07 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 73 6 -0.06 0.03 -0.06 -0.01 0.00 0.00 0.00 0.01 -0.01 74 1 -0.11 -0.09 -0.07 -0.01 0.00 -0.01 -0.01 -0.01 0.00 75 1 0.00 0.07 -0.03 0.00 0.00 -0.01 -0.01 0.03 0.00 76 1 -0.05 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.03 77 1 -0.04 0.04 -0.05 0.00 0.00 -0.01 -0.01 0.01 -0.01 78 1 0.08 -0.18 0.06 0.01 -0.01 0.00 0.00 -0.01 0.00 79 8 0.07 0.00 0.20 0.00 0.00 0.01 -0.01 0.00 0.03 80 8 -0.10 0.04 0.12 0.00 0.00 0.00 -0.01 -0.01 0.01 81 1 -0.29 0.14 0.13 -0.01 0.01 -0.01 -0.02 0.00 0.02 82 8 0.09 0.04 -0.14 0.00 -0.01 0.00 0.01 0.00 0.00 83 1 0.45 -0.15 0.09 -0.02 0.02 -0.02 0.02 0.00 0.00 84 8 -0.01 0.03 0.08 0.00 -0.01 0.00 0.01 0.01 0.02 85 1 -0.04 0.06 0.13 -0.01 -0.03 0.00 0.00 0.03 0.04 86 6 0.01 0.03 -0.08 0.00 0.01 0.00 0.00 0.00 -0.01 87 8 -0.01 -0.13 -0.19 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 88 8 0.03 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 89 1 0.09 -0.14 -0.34 0.01 -0.01 -0.02 0.00 -0.01 -0.02 61 62 63 A A A Frequencies -- 366.9729 378.9343 382.6664 Red. masses -- 2.2176 4.9683 4.4382 Frc consts -- 0.1760 0.4203 0.3829 IR Inten -- 103.8008 30.5814 57.2463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.01 -0.01 -0.02 0.01 0.03 0.06 -0.02 2 6 0.01 0.00 -0.01 0.02 -0.02 -0.04 -0.07 0.05 0.13 3 6 0.00 0.02 -0.01 0.01 0.00 -0.03 -0.04 0.01 0.10 4 6 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.02 0.02 0.02 5 6 -0.03 -0.03 0.02 -0.01 -0.02 0.00 0.02 0.06 -0.01 6 1 -0.02 0.02 -0.02 -0.01 0.01 -0.05 0.02 -0.04 0.19 7 1 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.03 0.01 8 1 -0.03 -0.08 0.03 -0.01 -0.05 0.00 0.03 0.15 0.01 9 1 -0.02 0.00 -0.01 0.03 -0.02 -0.04 -0.10 0.05 0.14 10 8 -0.03 0.01 -0.03 -0.01 -0.02 -0.03 0.04 0.05 0.12 11 8 0.02 -0.02 0.03 0.03 0.00 -0.01 -0.08 -0.02 0.03 12 8 0.00 0.02 -0.02 0.02 0.01 0.01 -0.06 -0.05 -0.02 13 1 -0.04 0.02 -0.04 -0.06 -0.01 0.01 0.20 0.05 -0.04 14 8 -0.01 0.02 0.03 -0.02 -0.01 0.02 0.06 0.02 -0.06 15 1 -0.03 0.03 0.01 -0.03 0.02 0.00 0.12 -0.07 -0.01 16 6 -0.01 -0.02 0.00 -0.01 0.01 0.02 0.03 -0.02 -0.07 17 8 0.00 0.00 -0.01 -0.01 0.02 0.02 0.04 -0.06 -0.07 18 8 0.00 0.01 -0.01 -0.01 0.02 0.04 0.01 -0.06 -0.12 19 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.05 -0.03 0.04 20 1 0.01 0.00 0.01 -0.03 0.01 -0.02 0.11 -0.05 0.08 21 1 0.00 0.00 -0.01 -0.02 0.01 -0.03 0.07 -0.02 0.07 22 1 0.01 0.01 0.00 0.01 0.00 -0.02 -0.02 0.04 0.05 23 6 0.01 -0.03 0.05 0.04 0.00 0.01 -0.07 0.01 -0.02 24 6 0.01 0.00 -0.02 -0.03 0.00 -0.01 0.05 0.00 0.02 25 6 0.03 0.10 -0.09 -0.04 0.00 0.03 0.05 0.02 -0.04 26 6 0.06 0.04 -0.10 -0.03 0.05 0.06 0.02 -0.06 -0.10 27 6 0.06 0.01 0.02 0.01 0.02 0.02 -0.04 -0.01 -0.04 28 1 0.01 -0.05 0.04 0.03 -0.01 0.02 -0.08 0.02 0.00 29 1 0.07 0.15 -0.10 -0.05 0.00 0.05 0.10 0.01 -0.08 30 1 0.13 0.09 -0.15 -0.04 0.06 0.07 0.03 -0.10 -0.11 31 1 0.08 0.11 0.09 0.00 -0.02 -0.01 0.00 0.02 0.01 32 1 0.05 -0.09 -0.05 -0.08 0.04 -0.02 0.11 -0.05 0.02 33 8 -0.02 -0.01 0.04 0.05 -0.04 0.00 -0.03 0.04 0.01 34 8 -0.03 0.00 0.02 0.00 0.03 -0.05 0.02 -0.02 0.06 35 8 0.05 0.03 0.06 0.01 -0.02 -0.01 -0.02 0.05 0.02 36 1 -0.42 0.59 -0.33 -0.13 0.09 -0.15 0.34 -0.26 0.35 37 8 -0.01 -0.11 -0.01 -0.02 0.08 0.06 0.02 -0.12 -0.07 38 1 -0.07 -0.23 0.08 -0.05 0.05 0.10 0.07 -0.01 -0.12 39 6 -0.01 -0.02 0.02 0.03 0.00 -0.01 -0.04 0.01 0.01 40 8 0.00 0.04 0.01 -0.01 -0.03 -0.03 0.02 0.04 0.04 41 8 -0.02 -0.07 -0.05 0.02 0.05 0.01 -0.02 -0.06 -0.01 42 6 -0.02 0.03 0.05 0.01 -0.05 -0.04 -0.01 0.06 0.05 43 1 -0.02 0.06 0.07 0.02 -0.05 -0.05 -0.03 0.06 0.06 44 1 -0.02 0.03 0.06 0.01 -0.07 -0.06 -0.01 0.09 0.07 45 1 -0.03 0.00 0.04 0.03 -0.03 -0.04 -0.03 0.04 0.04 46 6 -0.02 -0.01 0.01 -0.03 -0.02 -0.01 0.01 0.01 -0.02 47 6 0.00 0.00 -0.01 0.00 -0.05 -0.03 -0.03 -0.01 0.00 48 6 0.00 0.01 -0.01 0.00 -0.05 0.01 -0.02 -0.01 -0.01 49 6 -0.01 0.01 -0.01 -0.02 -0.05 0.02 -0.01 0.01 -0.01 50 6 -0.02 0.00 0.02 -0.02 -0.04 -0.04 0.01 0.01 0.01 51 1 -0.04 -0.01 -0.01 -0.03 0.02 -0.01 0.02 -0.02 -0.01 52 1 -0.02 0.01 -0.01 0.01 -0.06 -0.03 -0.03 -0.01 -0.02 53 1 -0.01 0.01 -0.01 -0.02 -0.08 0.03 -0.03 0.03 0.00 54 1 -0.02 0.02 0.02 -0.01 -0.09 -0.04 -0.03 0.02 0.02 55 1 0.01 -0.01 -0.01 0.06 -0.02 -0.01 -0.03 -0.01 0.01 56 8 0.01 0.00 0.00 -0.01 -0.06 -0.04 -0.03 0.00 0.00 57 8 0.01 0.00 -0.01 0.00 -0.02 -0.09 -0.03 -0.01 -0.01 58 8 0.02 0.00 0.00 0.07 0.04 0.06 0.01 0.01 0.01 59 1 0.02 0.00 0.03 0.09 0.10 0.12 0.01 -0.02 0.02 60 8 0.00 0.01 0.00 -0.02 -0.01 0.04 0.00 0.02 0.00 61 1 -0.15 0.09 -0.05 -0.28 0.15 -0.08 0.12 -0.04 0.03 62 6 -0.02 -0.01 0.01 -0.02 0.01 0.02 0.01 0.01 -0.02 63 8 0.02 -0.01 0.01 0.01 0.06 0.01 -0.01 -0.01 -0.02 64 8 -0.01 -0.01 0.02 0.02 0.00 -0.01 0.00 0.04 0.01 65 6 0.00 -0.02 -0.02 -0.01 0.05 0.06 0.00 0.00 -0.01 66 1 -0.02 -0.03 -0.04 -0.04 0.08 0.08 0.02 0.00 0.00 67 1 0.00 -0.05 -0.03 -0.02 0.03 0.07 0.00 0.02 -0.02 68 1 -0.01 0.02 -0.03 0.00 0.02 0.05 -0.02 -0.02 -0.01 69 6 0.00 -0.01 0.00 -0.02 -0.09 0.04 -0.02 -0.04 0.02 70 6 0.00 0.00 0.00 0.06 0.02 0.04 0.04 0.01 0.02 71 6 0.01 0.00 0.00 0.08 0.04 0.00 0.05 0.02 -0.01 72 6 0.00 0.00 0.00 0.07 0.01 -0.09 0.05 0.00 -0.05 73 6 0.00 0.00 0.00 -0.01 0.02 -0.07 -0.01 0.00 -0.03 74 1 0.00 0.00 0.01 -0.06 -0.07 0.10 -0.05 -0.04 0.04 75 1 0.01 0.00 0.00 0.09 0.02 -0.03 0.05 0.00 -0.03 76 1 0.00 0.00 0.00 0.07 -0.06 -0.10 0.04 -0.04 -0.05 77 1 0.00 0.00 0.00 -0.06 0.09 0.00 -0.03 0.04 0.01 78 1 0.00 0.00 0.01 0.05 -0.06 0.08 0.04 -0.03 0.03 79 8 0.01 -0.01 0.00 0.07 -0.07 0.05 0.04 -0.03 0.03 80 8 -0.01 0.01 0.00 -0.11 0.15 0.01 -0.05 0.09 0.00 81 1 -0.01 0.01 0.00 -0.26 0.28 -0.01 -0.13 0.17 -0.02 82 8 0.00 0.01 0.00 0.01 0.11 0.02 0.00 0.05 0.01 83 1 0.02 -0.02 0.02 0.14 -0.13 0.14 0.05 -0.07 0.06 84 8 0.00 0.00 -0.01 0.07 -0.06 -0.12 0.04 -0.04 -0.07 85 1 0.00 0.00 -0.01 0.08 -0.03 -0.12 0.05 -0.02 -0.08 86 6 0.00 -0.01 0.00 -0.06 -0.10 0.05 -0.03 -0.04 0.02 87 8 0.00 0.00 0.01 -0.05 0.06 0.15 -0.02 0.03 0.07 88 8 -0.01 0.00 -0.01 -0.07 -0.08 -0.08 -0.03 -0.04 -0.03 89 1 -0.01 0.00 0.02 -0.08 0.01 0.31 -0.03 0.00 0.15 64 65 66 A A A Frequencies -- 384.3024 397.3962 421.5564 Red. masses -- 3.5644 3.3583 4.9448 Frc consts -- 0.3102 0.3125 0.5177 IR Inten -- 46.5308 12.3031 17.3212 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 -0.01 -0.01 0.01 -0.02 -0.05 0.03 2 6 -0.06 0.03 0.11 0.00 0.02 0.01 0.01 0.03 0.02 3 6 -0.04 0.01 0.08 0.01 0.01 0.01 0.04 0.03 0.01 4 6 -0.03 0.03 0.02 0.00 0.00 0.00 0.04 0.00 -0.03 5 6 0.00 0.05 0.00 -0.01 -0.01 0.00 0.01 -0.03 -0.02 6 1 -0.01 -0.04 0.15 0.02 0.00 0.02 0.09 0.03 0.02 7 1 -0.03 0.03 0.02 0.01 0.00 -0.01 0.06 0.00 -0.04 8 1 0.02 0.12 0.02 -0.01 -0.02 -0.01 0.01 -0.08 -0.04 9 1 -0.10 0.04 0.12 0.00 0.02 0.01 -0.02 0.03 0.02 10 8 0.03 0.04 0.10 -0.01 0.01 0.02 -0.01 0.02 0.04 11 8 -0.07 -0.05 0.02 0.01 0.00 0.00 0.01 -0.03 -0.02 12 8 -0.06 -0.04 -0.02 -0.01 0.00 -0.01 -0.02 0.02 -0.03 13 1 0.15 0.04 -0.05 0.02 0.02 -0.01 0.03 0.04 -0.03 14 8 0.05 0.03 -0.05 -0.01 0.01 0.01 -0.03 0.00 0.03 15 1 0.11 -0.06 0.00 -0.01 0.02 0.01 -0.06 0.08 0.03 16 6 0.02 -0.02 -0.06 -0.01 -0.01 0.00 -0.03 -0.03 0.01 17 8 0.03 -0.05 -0.07 0.01 0.00 -0.01 0.00 0.00 -0.02 18 8 0.01 -0.05 -0.10 0.00 0.01 -0.01 0.00 0.03 0.01 19 6 0.05 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 20 1 0.09 -0.05 0.09 0.01 0.00 0.01 0.01 0.00 0.01 21 1 0.06 -0.03 0.02 0.01 0.00 0.01 0.00 0.00 -0.01 22 1 0.02 0.08 0.02 -0.01 0.01 0.01 0.01 0.02 -0.01 23 6 0.01 0.02 -0.02 0.02 -0.02 0.02 0.04 -0.02 0.03 24 6 0.00 -0.01 0.00 -0.02 0.01 -0.01 -0.02 -0.01 -0.02 25 6 -0.04 0.02 -0.01 0.00 0.04 -0.02 -0.03 0.06 -0.05 26 6 -0.09 0.10 0.02 0.02 -0.01 -0.05 -0.03 0.05 -0.06 27 6 -0.03 0.04 0.00 0.02 -0.01 -0.01 0.02 0.02 -0.01 28 1 -0.03 0.02 0.02 -0.01 -0.03 0.04 0.02 -0.01 0.04 29 1 0.00 0.04 -0.04 0.01 0.07 -0.02 0.03 0.11 -0.08 30 1 -0.07 0.09 0.00 0.04 0.00 -0.07 0.03 0.08 -0.10 31 1 0.03 0.00 0.00 0.02 0.02 0.01 0.03 0.04 0.01 32 1 -0.03 0.03 0.00 0.00 -0.02 -0.02 0.00 -0.04 -0.02 33 8 0.08 -0.05 -0.01 0.04 -0.03 0.03 0.04 -0.06 0.01 34 8 0.03 0.01 -0.04 -0.03 0.01 0.01 -0.05 -0.05 0.00 35 8 0.06 -0.05 -0.02 -0.04 0.05 0.05 -0.04 0.03 0.06 36 1 -0.39 0.37 -0.44 0.32 -0.28 0.39 0.24 -0.19 0.32 37 8 -0.07 0.07 0.13 0.03 -0.03 -0.03 -0.01 0.01 0.04 38 1 -0.16 0.02 0.26 0.04 0.01 -0.05 -0.06 0.02 0.12 39 6 0.02 0.00 -0.02 0.01 0.00 0.01 0.02 -0.01 0.00 40 8 0.00 -0.05 -0.03 0.00 0.01 0.00 -0.01 0.00 -0.02 41 8 0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.02 -0.01 42 6 0.00 -0.05 -0.05 0.00 0.01 0.01 0.00 -0.01 -0.01 43 1 0.00 -0.06 -0.06 0.01 0.02 0.02 0.01 0.00 0.00 44 1 0.01 -0.06 -0.06 0.00 0.00 0.01 0.00 -0.03 -0.01 45 1 0.01 -0.03 -0.05 0.00 0.00 0.01 0.01 -0.02 0.00 46 6 0.00 -0.01 0.00 -0.07 -0.04 -0.04 -0.04 -0.02 0.00 47 6 0.02 -0.02 -0.01 0.04 -0.06 -0.07 0.06 0.02 0.01 48 6 0.03 -0.03 0.01 0.03 -0.06 -0.02 0.08 0.02 0.01 49 6 0.02 -0.04 0.01 -0.03 -0.07 0.03 0.05 -0.02 0.01 50 6 0.02 -0.03 -0.03 -0.08 -0.06 -0.01 -0.03 -0.03 -0.01 51 1 0.01 0.03 0.01 -0.11 0.00 -0.08 -0.05 -0.02 -0.01 52 1 0.06 -0.03 -0.01 0.04 -0.08 -0.08 0.12 0.02 0.01 53 1 0.03 -0.06 0.01 -0.03 -0.11 0.06 0.10 -0.08 0.00 54 1 0.03 -0.06 -0.04 -0.12 -0.10 -0.02 -0.04 -0.02 -0.01 55 1 0.04 -0.01 0.00 0.08 -0.04 -0.06 0.02 0.01 0.01 56 8 0.00 -0.03 -0.01 -0.02 -0.10 -0.10 -0.02 -0.01 0.00 57 8 0.02 0.01 -0.01 0.05 0.02 -0.06 0.07 0.04 0.10 58 8 0.00 0.01 0.00 0.11 0.03 0.02 -0.03 -0.01 -0.05 59 1 0.01 0.06 -0.01 0.15 0.13 0.12 -0.11 -0.23 -0.22 60 8 -0.02 0.00 0.01 -0.08 0.04 0.05 -0.04 0.05 -0.02 61 1 -0.05 0.04 -0.02 -0.36 0.23 -0.09 -0.05 0.08 -0.04 62 6 -0.03 0.00 0.01 -0.01 0.01 0.02 0.00 -0.01 0.00 63 8 0.01 0.02 0.01 0.00 0.09 0.01 0.01 0.01 0.00 64 8 -0.01 0.00 0.01 0.04 0.00 -0.02 0.03 0.00 0.00 65 6 0.00 0.02 0.02 -0.03 0.09 0.08 -0.01 0.01 0.01 66 1 -0.03 0.02 0.01 -0.02 0.14 0.14 0.00 0.02 0.03 67 1 -0.01 -0.01 0.04 -0.03 0.08 0.08 -0.01 0.01 -0.01 68 1 0.02 0.03 0.01 -0.04 0.01 0.09 -0.03 -0.01 0.01 69 6 0.01 0.01 0.00 0.04 0.01 0.00 -0.01 -0.02 0.02 70 6 -0.02 -0.01 0.00 -0.04 -0.02 0.00 -0.07 0.06 -0.02 71 6 -0.02 0.00 0.00 -0.01 -0.02 0.04 -0.09 0.08 -0.10 72 6 -0.02 0.01 0.02 -0.02 -0.01 0.06 0.07 0.05 -0.12 73 6 0.01 0.00 0.01 0.01 0.00 0.00 0.07 -0.02 0.07 74 1 0.02 0.01 -0.01 0.05 0.03 0.01 0.05 -0.05 -0.07 75 1 -0.02 0.01 0.01 -0.02 -0.04 0.05 -0.08 0.18 -0.01 76 1 -0.02 0.02 0.02 -0.04 -0.02 0.08 0.13 0.23 -0.17 77 1 0.01 -0.01 -0.01 0.00 -0.04 -0.06 0.03 0.06 0.16 78 1 -0.02 0.01 -0.01 -0.06 0.03 0.01 0.02 -0.01 -0.08 79 8 -0.02 0.01 -0.01 -0.01 0.00 -0.08 -0.12 0.08 0.23 80 8 0.02 -0.04 0.01 0.02 -0.07 0.02 0.02 0.00 0.01 81 1 0.05 -0.07 0.01 0.10 -0.15 0.04 -0.07 0.04 0.02 82 8 0.00 -0.02 0.00 0.00 0.01 -0.02 0.02 -0.11 0.06 83 1 -0.02 0.02 -0.02 0.01 0.06 -0.02 -0.14 0.00 -0.05 84 8 -0.01 0.02 0.04 -0.02 0.06 0.06 0.08 -0.05 -0.11 85 1 -0.02 0.00 0.05 -0.03 0.00 0.06 0.06 -0.09 -0.09 86 6 0.01 0.01 -0.01 0.03 0.01 0.00 -0.03 -0.01 -0.02 87 8 0.01 -0.01 -0.03 0.01 0.01 -0.02 -0.02 -0.06 -0.05 88 8 0.01 0.02 0.01 0.00 0.04 0.02 0.01 -0.04 -0.04 89 1 0.01 0.00 -0.06 0.00 0.02 -0.05 0.02 -0.07 -0.12 67 68 69 A A A Frequencies -- 431.2797 438.9546 442.8360 Red. masses -- 5.0351 5.1885 4.8834 Frc consts -- 0.5518 0.5890 0.5642 IR Inten -- 27.4310 3.2212 19.3306 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.14 -0.08 0.00 0.07 -0.05 0.01 -0.05 0.04 2 6 0.00 -0.08 -0.06 0.02 -0.04 -0.03 -0.03 0.02 0.02 3 6 -0.11 -0.06 0.00 -0.06 -0.02 0.02 0.05 0.01 -0.03 4 6 -0.12 0.03 0.09 -0.07 0.02 0.06 0.06 -0.02 -0.06 5 6 -0.08 0.08 0.08 -0.07 0.03 0.06 0.07 -0.01 -0.05 6 1 -0.28 -0.10 -0.05 -0.17 -0.05 -0.01 0.14 0.04 -0.01 7 1 -0.17 0.02 0.13 -0.09 0.03 0.08 0.06 -0.03 -0.07 8 1 -0.06 0.21 0.13 -0.05 0.10 0.08 0.06 -0.06 -0.08 9 1 0.10 -0.08 -0.05 0.08 -0.04 -0.02 -0.09 0.01 0.01 10 8 0.00 -0.05 -0.12 -0.01 -0.03 -0.06 0.01 0.02 0.02 11 8 0.00 0.12 0.07 0.02 0.07 0.03 -0.04 -0.05 0.01 12 8 0.03 -0.06 0.07 0.01 -0.03 0.03 -0.01 0.03 -0.02 13 1 -0.11 -0.09 0.05 -0.08 -0.04 0.01 0.06 0.01 0.02 14 8 0.09 0.01 -0.09 0.05 0.02 -0.04 -0.04 -0.02 0.03 15 1 0.18 -0.22 -0.07 0.10 -0.12 -0.04 -0.07 0.09 0.03 16 6 0.08 0.07 -0.04 0.03 0.03 -0.04 0.00 -0.02 0.04 17 8 -0.01 -0.02 0.03 0.00 -0.03 -0.01 0.00 0.04 0.04 18 8 0.00 -0.08 -0.03 -0.01 -0.03 -0.01 0.02 0.01 0.00 19 6 0.00 -0.01 0.03 0.01 -0.01 0.02 -0.02 0.00 -0.03 20 1 0.00 -0.01 0.01 0.03 -0.02 0.04 -0.06 0.03 -0.07 21 1 0.00 0.00 0.05 0.01 0.00 0.04 -0.02 0.00 -0.05 22 1 -0.02 -0.03 0.03 -0.02 0.02 0.03 0.03 -0.06 -0.03 23 6 -0.02 0.00 -0.01 0.04 -0.03 0.04 -0.07 0.04 -0.06 24 6 -0.02 0.04 0.01 -0.03 -0.02 -0.03 0.02 0.05 0.03 25 6 0.02 -0.04 0.05 -0.01 0.03 -0.01 0.00 -0.05 0.02 26 6 0.08 -0.07 0.06 0.02 0.03 0.00 -0.01 -0.06 0.02 27 6 0.01 -0.02 0.03 0.04 0.02 0.02 -0.05 -0.03 -0.01 28 1 -0.01 -0.02 -0.02 0.03 -0.02 0.05 -0.05 0.01 -0.09 29 1 -0.08 -0.08 0.13 0.00 0.06 0.00 -0.04 -0.09 0.04 30 1 0.03 -0.07 0.11 0.05 0.07 -0.02 -0.05 -0.10 0.04 31 1 -0.01 -0.03 0.01 0.03 0.04 0.03 -0.03 -0.07 -0.02 32 1 -0.04 0.04 0.00 -0.03 -0.04 -0.04 0.02 0.07 0.04 33 8 -0.02 0.03 0.01 0.03 -0.06 0.02 -0.04 0.10 -0.02 34 8 0.00 0.10 0.00 -0.05 -0.05 -0.02 0.06 0.15 0.05 35 8 0.03 -0.01 -0.04 -0.03 0.04 0.05 0.06 -0.07 -0.07 36 1 -0.18 0.14 -0.23 0.14 -0.09 0.21 -0.20 0.11 -0.33 37 8 0.03 -0.03 -0.09 0.00 0.01 0.00 0.02 -0.02 -0.04 38 1 0.09 -0.12 -0.18 -0.05 -0.13 0.06 0.11 0.13 -0.15 39 6 -0.01 0.01 0.00 0.03 -0.01 0.00 -0.05 0.01 -0.01 40 8 0.00 0.00 0.01 -0.01 0.00 -0.03 0.01 0.01 0.05 41 8 0.00 0.00 0.01 0.01 0.04 0.00 -0.01 -0.06 0.01 42 6 0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 43 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 44 1 0.00 0.02 0.01 0.00 -0.04 -0.02 0.00 0.06 0.03 45 1 0.00 0.01 0.00 0.01 -0.03 -0.01 -0.01 0.04 0.01 46 6 -0.03 -0.01 -0.01 -0.04 -0.01 0.01 0.01 -0.01 0.01 47 6 0.03 -0.01 -0.03 0.02 0.03 0.01 0.07 -0.07 -0.04 48 6 0.02 0.00 -0.02 0.03 0.03 0.00 0.05 -0.03 -0.02 49 6 -0.02 0.00 0.03 0.02 -0.01 -0.01 0.00 0.00 0.07 50 6 -0.04 0.00 0.02 -0.03 -0.02 -0.01 0.01 0.01 0.05 51 1 -0.05 0.00 -0.02 -0.05 -0.01 -0.01 0.04 -0.05 0.03 52 1 0.00 0.00 -0.03 0.06 0.03 0.02 0.03 -0.05 -0.08 53 1 -0.01 -0.01 0.03 0.05 -0.05 0.00 0.01 0.01 0.05 54 1 -0.05 -0.03 0.01 -0.02 -0.01 -0.01 -0.02 -0.03 0.05 55 1 0.03 -0.02 -0.03 -0.01 0.03 0.01 0.09 -0.10 -0.05 56 8 -0.02 -0.04 -0.03 0.01 0.03 0.00 -0.05 -0.12 0.02 57 8 0.05 0.04 0.03 0.02 -0.01 0.03 0.07 0.02 0.00 58 8 0.04 0.00 -0.02 -0.01 0.00 -0.02 0.07 0.02 -0.02 59 1 0.03 -0.03 0.01 -0.09 -0.22 -0.13 0.00 -0.16 -0.07 60 8 -0.03 -0.02 0.04 -0.01 0.03 -0.02 -0.06 -0.02 0.05 61 1 -0.22 0.07 -0.02 0.03 0.02 -0.02 -0.32 0.09 -0.01 62 6 -0.02 0.00 0.01 0.00 -0.01 0.01 -0.03 0.05 -0.05 63 8 0.01 0.01 0.00 0.01 0.01 0.01 -0.02 -0.01 -0.05 64 8 0.00 0.00 0.00 0.03 -0.02 -0.01 -0.06 0.13 0.02 65 6 0.00 0.01 0.01 0.00 0.01 0.01 0.01 -0.02 -0.02 66 1 -0.02 0.02 0.01 0.00 0.01 0.02 -0.01 -0.01 -0.02 67 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 68 1 0.01 0.01 0.01 -0.02 0.00 0.01 0.05 -0.04 -0.03 69 6 0.01 -0.02 0.01 0.00 0.05 0.02 0.03 0.01 0.03 70 6 -0.08 0.02 0.00 0.15 0.01 -0.06 0.04 0.01 -0.04 71 6 -0.04 0.03 -0.01 -0.03 0.01 -0.09 -0.06 0.03 -0.07 72 6 0.07 0.00 -0.05 -0.14 0.08 0.03 -0.06 0.08 0.00 73 6 0.05 -0.03 0.02 -0.01 0.08 0.06 0.04 0.05 0.05 74 1 0.06 -0.02 -0.03 -0.02 0.02 0.01 0.04 0.01 0.02 75 1 -0.06 0.05 0.07 0.05 0.09 -0.23 -0.01 0.11 -0.12 76 1 0.09 0.07 -0.06 -0.10 0.17 -0.01 -0.02 0.18 -0.04 77 1 0.01 0.01 0.06 0.04 0.07 0.07 0.03 0.06 0.06 78 1 -0.06 0.02 -0.01 0.21 -0.06 -0.09 0.09 -0.03 -0.06 79 8 -0.10 0.04 0.10 0.15 0.00 -0.01 0.05 0.02 0.03 80 8 0.00 -0.04 0.04 0.04 0.12 -0.10 0.02 0.03 -0.04 81 1 -0.01 -0.06 0.05 0.02 0.16 -0.12 0.01 0.03 -0.03 82 8 0.01 -0.02 0.02 -0.02 -0.10 0.02 0.00 -0.08 0.03 83 1 -0.04 0.04 -0.02 -0.04 -0.16 0.02 -0.05 -0.09 0.01 84 8 0.06 0.01 -0.10 -0.09 -0.07 0.20 -0.03 -0.02 0.10 85 1 0.07 -0.04 -0.12 -0.16 -0.05 0.30 -0.11 -0.16 0.17 86 6 0.01 0.00 -0.01 -0.07 -0.03 -0.01 -0.02 -0.04 0.00 87 8 0.00 -0.02 -0.04 -0.04 -0.03 0.03 -0.03 -0.03 0.00 88 8 0.00 0.01 0.01 0.00 -0.08 -0.11 0.00 -0.05 -0.09 89 1 0.01 -0.01 -0.08 -0.01 -0.06 0.05 0.00 -0.05 -0.01 70 71 72 A A A Frequencies -- 455.3453 455.4945 459.5021 Red. masses -- 3.8625 6.4109 5.9422 Frc consts -- 0.4719 0.7837 0.7392 IR Inten -- 24.7777 16.5307 1.9828 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.03 0.06 -0.03 0.02 -0.11 0.09 2 6 0.00 -0.06 -0.01 -0.01 0.02 -0.03 -0.06 -0.04 0.04 3 6 0.00 -0.04 -0.03 -0.01 0.02 -0.02 0.04 -0.10 -0.03 4 6 0.00 0.03 -0.01 0.00 -0.04 0.01 0.05 0.02 -0.11 5 6 -0.01 0.04 0.00 0.04 -0.02 0.02 0.03 0.11 -0.11 6 1 -0.04 -0.03 -0.06 0.01 0.03 -0.02 0.10 -0.07 -0.02 7 1 0.00 0.03 -0.01 -0.04 -0.04 0.04 0.09 -0.01 -0.15 8 1 -0.01 0.01 0.00 0.04 0.01 0.03 0.02 0.08 -0.16 9 1 -0.01 -0.05 0.01 0.00 0.01 -0.06 -0.06 -0.01 0.10 10 8 -0.03 0.00 -0.10 0.03 -0.01 0.03 -0.04 0.04 -0.10 11 8 -0.01 0.02 0.11 -0.04 0.08 0.02 -0.09 0.05 0.10 12 8 -0.04 -0.03 0.02 0.06 0.03 0.00 -0.08 -0.07 0.05 13 1 -0.14 -0.07 0.03 0.00 0.03 -0.01 -0.08 -0.15 0.13 14 8 0.03 0.04 -0.02 -0.03 -0.06 0.01 0.05 0.04 -0.03 15 1 0.06 0.00 0.01 -0.05 -0.03 -0.01 0.09 0.05 0.03 16 6 0.04 0.00 0.03 0.00 0.03 -0.03 0.10 -0.05 0.13 17 8 0.00 0.04 0.08 0.00 -0.02 -0.02 0.00 0.15 0.23 18 8 0.03 -0.04 -0.04 -0.02 0.00 0.01 0.10 -0.07 -0.11 19 6 -0.01 0.00 -0.03 0.01 0.00 0.00 -0.04 0.00 -0.07 20 1 -0.08 0.03 -0.06 0.02 -0.02 0.04 -0.23 0.11 -0.24 21 1 -0.02 -0.02 -0.06 0.01 -0.01 0.00 -0.07 -0.02 -0.16 22 1 0.07 -0.05 -0.04 0.01 0.04 0.00 0.15 -0.25 -0.10 23 6 0.00 0.02 -0.07 -0.02 -0.02 0.16 -0.05 0.02 0.04 24 6 0.01 -0.02 -0.04 -0.02 -0.03 0.01 0.02 -0.01 0.01 25 6 -0.04 0.02 -0.05 -0.01 0.02 -0.11 0.00 0.02 -0.07 26 6 -0.02 0.08 -0.01 -0.02 -0.02 -0.11 -0.03 0.01 -0.08 27 6 0.05 0.03 0.03 -0.10 0.00 0.05 -0.08 0.02 0.02 28 1 0.01 -0.02 -0.10 -0.02 0.06 0.21 -0.09 0.04 0.09 29 1 0.01 0.05 -0.09 0.06 0.05 -0.16 0.06 0.04 -0.12 30 1 0.05 0.14 -0.06 0.06 -0.01 -0.19 0.01 0.00 -0.12 31 1 0.14 -0.03 0.04 -0.17 0.16 0.11 -0.03 0.07 0.08 32 1 0.07 0.01 0.00 -0.01 -0.19 -0.06 0.03 -0.07 -0.01 33 8 0.08 -0.05 -0.10 -0.18 0.05 0.20 -0.02 0.01 0.08 34 8 -0.01 -0.05 0.02 0.01 -0.01 0.01 0.02 -0.01 0.01 35 8 -0.05 -0.02 0.04 -0.01 -0.05 0.00 0.00 -0.02 0.01 36 1 0.24 -0.24 0.33 0.08 -0.08 0.10 -0.02 0.04 0.00 37 8 -0.02 0.07 0.06 0.03 -0.06 -0.02 -0.01 -0.06 0.02 38 1 -0.27 -0.36 0.37 -0.15 -0.31 0.21 0.10 0.22 -0.11 39 6 -0.05 0.00 0.00 0.15 0.01 -0.04 0.04 0.02 -0.03 40 8 0.00 0.01 0.04 0.01 -0.07 -0.13 0.01 -0.03 -0.04 41 8 -0.02 -0.08 -0.02 0.09 0.23 0.04 0.04 0.08 0.03 42 6 0.00 0.03 0.02 0.00 -0.13 -0.10 0.00 -0.05 -0.04 43 1 -0.01 0.02 0.01 0.03 -0.10 -0.07 0.00 -0.04 -0.04 44 1 0.00 0.05 0.03 0.00 -0.16 -0.11 0.00 -0.04 -0.04 45 1 -0.01 0.04 0.02 0.01 -0.14 -0.09 0.00 -0.05 -0.04 46 6 0.02 0.00 0.06 0.02 0.00 0.06 0.01 0.01 -0.05 47 6 0.03 -0.04 0.01 0.04 -0.04 0.01 -0.03 0.02 0.00 48 6 0.02 -0.01 0.01 0.02 -0.01 0.01 -0.01 -0.01 0.00 49 6 0.03 0.01 0.01 0.03 0.01 0.01 -0.01 -0.02 -0.01 50 6 0.04 0.01 0.04 0.04 0.01 0.03 -0.01 -0.01 -0.03 51 1 0.06 -0.09 0.09 0.07 -0.08 0.10 -0.02 0.06 -0.07 52 1 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.01 53 1 0.04 0.04 -0.01 0.04 0.03 -0.01 -0.02 -0.03 0.00 54 1 0.06 0.04 0.05 0.07 0.04 0.04 -0.04 -0.02 -0.03 55 1 0.08 -0.06 -0.01 0.09 -0.06 -0.01 -0.07 0.04 0.01 56 8 -0.02 -0.05 0.11 -0.02 -0.05 0.10 0.02 0.03 -0.08 57 8 0.01 -0.04 -0.06 0.02 -0.03 -0.06 -0.02 0.03 0.04 58 8 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 59 1 -0.03 -0.06 -0.06 -0.02 -0.03 -0.05 0.02 0.08 0.03 60 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 61 1 -0.05 0.04 -0.02 -0.09 0.05 -0.03 0.12 -0.05 0.02 62 6 0.00 0.05 -0.07 -0.01 0.05 -0.07 0.02 -0.03 0.04 63 8 -0.02 -0.03 -0.08 -0.02 -0.03 -0.07 0.01 0.02 0.05 64 8 -0.05 0.14 0.01 -0.05 0.14 0.02 0.03 -0.09 -0.01 65 6 0.01 -0.05 -0.05 0.01 -0.05 -0.05 -0.01 0.04 0.03 66 1 0.02 -0.04 -0.03 0.01 -0.05 -0.04 0.00 0.04 0.03 67 1 0.01 -0.02 -0.03 0.01 -0.03 -0.03 -0.01 0.03 0.02 68 1 0.02 -0.08 -0.05 0.03 -0.07 -0.05 -0.02 0.05 0.04 69 6 0.03 -0.02 0.00 0.03 -0.02 0.01 -0.03 0.02 -0.01 70 6 -0.03 -0.02 0.02 -0.03 -0.02 0.02 0.02 0.02 -0.01 71 6 0.00 0.01 0.02 -0.01 0.02 0.01 0.01 -0.02 0.00 72 6 -0.01 0.01 -0.02 -0.01 0.02 -0.02 0.01 -0.02 0.02 73 6 0.01 0.01 -0.04 0.01 0.01 -0.04 -0.02 -0.01 0.02 74 1 0.02 0.00 0.03 0.02 0.00 0.04 -0.03 0.00 -0.03 75 1 0.01 0.02 0.01 0.00 0.03 0.01 0.00 -0.04 0.01 76 1 -0.01 -0.02 -0.03 -0.01 0.00 -0.03 0.00 -0.03 0.03 77 1 0.00 0.01 -0.03 0.01 0.02 -0.02 -0.01 -0.02 0.00 78 1 -0.05 -0.01 0.03 -0.05 -0.01 0.03 0.03 0.01 -0.02 79 8 0.00 -0.02 -0.04 0.00 -0.02 -0.03 0.00 0.01 0.02 80 8 -0.02 -0.04 0.03 -0.02 -0.04 0.03 0.01 0.03 -0.03 81 1 -0.02 -0.05 0.04 -0.02 -0.05 0.04 0.01 0.05 -0.03 82 8 0.01 0.03 0.00 0.01 0.02 0.01 -0.01 -0.01 -0.01 83 1 0.01 0.04 0.00 0.00 0.04 0.00 0.01 -0.02 0.00 84 8 0.01 0.02 -0.01 0.01 0.02 0.00 0.00 -0.01 0.00 85 1 -0.02 -0.04 0.01 -0.02 -0.05 0.02 0.02 0.04 -0.03 86 6 0.03 -0.01 0.01 0.03 -0.02 0.01 -0.02 0.02 -0.01 87 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 88 8 -0.01 0.02 0.02 -0.01 0.02 0.01 0.01 -0.01 0.00 89 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 465.2992 484.3538 492.1682 Red. masses -- 2.0007 2.9658 3.5374 Frc consts -- 0.2552 0.4099 0.5049 IR Inten -- 58.5265 29.7387 48.4274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.02 0.00 -0.01 0.01 0.06 0.11 -0.06 2 6 0.02 0.02 0.02 -0.01 0.00 0.01 -0.09 -0.02 -0.01 3 6 0.00 -0.03 0.04 0.00 0.00 0.00 -0.03 0.07 -0.10 4 6 -0.01 0.03 0.00 0.00 0.00 -0.01 -0.03 -0.10 -0.01 5 6 -0.05 0.03 -0.02 0.01 0.00 -0.01 0.07 -0.02 0.01 6 1 -0.02 -0.05 0.06 0.02 0.00 0.00 0.02 0.11 -0.11 7 1 0.03 0.03 -0.03 0.00 -0.01 -0.01 -0.14 -0.15 0.06 8 1 -0.05 0.06 -0.03 0.01 -0.01 -0.01 0.07 0.02 0.04 9 1 0.07 0.03 0.04 -0.02 0.00 0.01 -0.19 -0.05 -0.09 10 8 -0.02 0.01 0.00 0.00 0.01 0.00 0.03 -0.05 0.01 11 8 0.04 -0.01 -0.07 -0.02 0.00 0.00 -0.08 0.00 0.15 12 8 -0.03 -0.05 0.02 0.00 0.00 0.00 0.08 0.12 -0.06 13 1 0.05 -0.04 0.03 -0.01 0.00 0.00 0.14 0.11 -0.04 14 8 0.03 0.04 -0.02 0.00 0.00 0.00 -0.06 -0.15 0.03 15 1 0.06 -0.01 -0.01 0.00 0.01 0.01 -0.12 -0.07 -0.04 16 6 0.00 -0.03 0.02 0.00 0.00 0.01 0.06 0.07 -0.02 17 8 0.01 0.02 0.01 0.00 0.01 0.01 -0.01 0.01 0.05 18 8 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.04 0.01 19 6 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 20 1 0.00 0.02 -0.04 -0.01 0.00 -0.01 -0.02 0.01 -0.04 21 1 -0.01 0.02 0.02 0.00 -0.01 -0.01 -0.01 0.01 0.00 22 1 -0.03 -0.04 0.01 0.02 -0.01 -0.01 0.00 -0.06 0.00 23 6 0.03 -0.03 0.03 -0.01 0.00 -0.01 -0.02 0.01 -0.03 24 6 -0.04 -0.01 -0.02 0.00 0.02 0.02 0.02 0.00 -0.03 25 6 0.01 0.02 0.04 0.00 0.00 0.01 0.01 0.04 -0.03 26 6 0.01 0.00 0.02 0.01 -0.02 0.00 -0.01 0.03 -0.02 27 6 0.02 0.00 -0.03 -0.01 -0.01 -0.01 -0.01 0.00 0.04 28 1 0.03 -0.01 0.03 -0.02 -0.01 0.00 -0.05 -0.01 -0.02 29 1 -0.01 0.02 0.06 -0.01 -0.01 0.03 0.04 0.06 -0.06 30 1 -0.04 0.00 0.06 0.01 -0.05 -0.01 0.00 0.07 -0.02 31 1 -0.02 0.02 -0.03 0.00 -0.01 -0.01 0.10 -0.02 0.08 32 1 -0.06 -0.01 -0.03 0.00 0.03 0.03 0.03 0.00 -0.02 33 8 0.00 -0.04 0.01 0.02 0.01 0.01 0.08 -0.04 -0.03 34 8 -0.03 -0.02 -0.04 -0.01 0.01 0.02 -0.01 -0.02 -0.01 35 8 0.01 0.05 0.01 0.01 0.00 -0.01 0.01 0.03 0.02 36 1 -0.03 0.07 -0.03 0.00 -0.01 -0.02 0.02 0.05 0.04 37 8 -0.03 -0.04 0.01 0.03 0.00 -0.03 -0.04 -0.04 0.04 38 1 0.36 0.67 -0.48 -0.08 -0.21 0.10 0.28 0.57 -0.36 39 6 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 40 8 -0.01 0.01 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 41 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 42 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 43 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 44 1 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 0.02 0.01 45 1 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 46 6 -0.03 -0.01 0.05 -0.04 0.00 -0.03 -0.03 -0.01 0.01 47 6 0.02 0.01 0.01 -0.01 0.03 0.03 -0.01 0.02 0.01 48 6 0.01 0.02 0.01 -0.02 0.00 0.05 0.01 0.02 0.00 49 6 0.01 0.01 -0.01 0.02 0.02 -0.05 0.00 -0.02 -0.01 50 6 -0.01 0.00 0.01 -0.03 0.03 -0.05 -0.02 -0.02 -0.01 51 1 -0.01 -0.04 0.07 -0.03 0.03 -0.02 -0.03 0.00 0.01 52 1 0.00 0.03 0.02 -0.05 0.00 0.10 0.03 0.02 0.01 53 1 0.03 0.00 -0.02 0.05 0.00 -0.06 0.01 -0.04 0.00 54 1 0.04 0.02 0.01 -0.07 0.06 -0.04 -0.01 -0.01 -0.01 55 1 0.05 -0.01 0.00 0.01 0.06 0.04 -0.02 0.02 0.01 56 8 -0.01 0.00 0.08 -0.06 0.00 -0.03 0.00 0.03 0.01 57 8 0.02 -0.04 -0.04 0.02 -0.01 0.01 0.00 -0.02 0.00 58 8 -0.01 0.00 0.00 -0.10 -0.04 0.04 0.00 0.00 -0.01 59 1 -0.03 -0.07 -0.04 0.15 0.67 0.23 -0.05 -0.15 -0.07 60 8 0.01 0.01 -0.01 0.09 0.00 -0.05 0.00 0.01 -0.01 61 1 -0.07 0.05 -0.04 0.09 0.00 -0.05 0.03 0.01 -0.02 62 6 -0.02 0.01 -0.02 0.00 -0.02 0.03 -0.01 -0.01 0.01 63 8 0.01 -0.02 -0.03 0.01 0.01 0.02 0.01 0.00 0.01 64 8 -0.01 0.05 0.00 0.02 -0.05 -0.01 0.02 -0.01 0.00 65 6 0.00 -0.03 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 66 1 0.00 -0.03 -0.03 0.00 0.01 0.01 -0.01 0.01 0.00 67 1 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 68 1 0.00 -0.03 -0.03 -0.01 0.02 0.01 -0.02 0.00 0.00 69 6 0.03 -0.02 0.01 0.10 -0.06 0.05 0.01 -0.01 0.00 70 6 -0.02 -0.02 0.01 -0.04 -0.05 0.00 -0.01 -0.02 0.01 71 6 -0.01 0.02 0.00 -0.06 0.08 -0.05 0.00 0.01 0.00 72 6 -0.01 0.02 -0.02 -0.03 0.12 -0.07 -0.01 0.02 -0.02 73 6 0.02 0.01 -0.02 0.06 0.06 0.00 0.00 0.01 -0.01 74 1 0.03 0.00 0.04 0.09 0.01 0.13 0.00 0.00 0.01 75 1 0.01 0.04 -0.01 0.02 0.19 -0.11 0.01 0.03 -0.02 76 1 0.00 0.02 -0.03 0.03 0.21 -0.12 0.00 0.02 -0.03 77 1 0.01 0.03 0.00 0.05 0.13 0.09 0.01 0.03 0.02 78 1 -0.03 -0.01 0.02 -0.04 -0.06 0.01 -0.02 -0.02 0.01 79 8 0.01 -0.01 -0.03 0.04 -0.04 -0.07 0.01 -0.02 -0.02 80 8 -0.02 -0.03 0.03 -0.05 -0.05 0.06 -0.01 -0.02 0.02 81 1 -0.01 -0.04 0.03 -0.05 -0.10 0.09 -0.05 0.01 0.02 82 8 0.01 0.01 0.01 0.01 -0.02 0.06 0.00 0.00 0.01 83 1 -0.01 0.03 0.00 -0.07 0.01 0.01 -0.01 0.01 0.01 84 8 0.00 0.00 0.00 0.01 -0.03 0.02 0.00 -0.01 0.00 85 1 -0.01 0.00 0.03 -0.03 0.00 0.10 0.00 0.02 0.01 86 6 0.02 -0.02 0.01 0.08 -0.07 0.03 0.01 0.00 0.00 87 8 0.00 0.01 0.00 -0.03 0.01 -0.03 0.01 0.01 0.00 88 8 -0.01 0.02 0.00 -0.02 0.03 -0.04 0.00 0.01 0.01 89 1 0.00 0.00 0.00 0.03 -0.03 -0.03 0.00 0.01 0.00 76 77 78 A A A Frequencies -- 494.8413 502.2817 506.2156 Red. masses -- 1.6204 3.4418 2.1982 Frc consts -- 0.2338 0.5116 0.3319 IR Inten -- 154.7982 24.4705 41.0586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 2 6 0.01 -0.01 -0.01 -0.05 0.02 0.02 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.02 -0.01 -0.03 -0.04 0.00 -0.01 -0.01 5 6 -0.01 -0.01 0.02 0.02 0.02 -0.04 0.00 0.00 -0.01 6 1 -0.02 0.00 -0.02 0.05 0.02 0.02 0.01 0.01 0.00 7 1 -0.01 0.01 0.02 -0.03 -0.07 -0.04 -0.01 -0.02 -0.01 8 1 -0.01 0.00 0.02 0.02 0.03 -0.04 0.00 0.01 -0.01 9 1 0.02 -0.01 -0.02 -0.07 0.03 0.03 -0.02 0.00 0.00 10 8 0.00 -0.02 -0.01 0.01 0.03 0.03 0.00 0.00 0.01 11 8 0.02 0.00 0.02 -0.05 -0.01 -0.02 -0.01 0.00 0.00 12 8 0.00 0.01 -0.01 0.02 0.01 0.00 0.01 0.01 0.00 13 1 0.01 0.00 0.00 0.02 0.02 -0.01 0.01 0.01 0.00 14 8 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 -0.02 0.00 15 1 -0.01 -0.01 -0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 16 6 0.00 0.01 -0.01 0.01 -0.01 0.03 0.01 0.00 0.00 17 8 0.00 -0.01 -0.01 0.01 0.02 0.04 0.00 0.01 0.01 18 8 0.00 0.00 0.01 0.01 -0.01 -0.03 0.00 0.00 -0.01 19 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 20 1 0.02 0.00 0.01 -0.04 0.01 -0.03 -0.01 0.00 -0.01 21 1 0.00 0.01 0.02 0.00 -0.02 -0.04 0.00 0.00 -0.01 22 1 -0.02 0.00 0.01 0.05 -0.03 -0.02 0.01 -0.01 0.00 23 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 24 6 0.00 -0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.01 0.01 25 6 -0.02 0.01 -0.04 0.05 0.00 0.09 0.00 0.01 0.01 26 6 -0.02 0.03 -0.02 0.03 -0.05 0.06 0.01 -0.01 0.00 27 6 0.02 0.01 0.02 -0.04 -0.01 -0.03 0.00 -0.01 -0.01 28 1 0.03 0.00 -0.02 -0.06 0.00 0.06 -0.01 -0.01 0.00 29 1 0.02 0.02 -0.07 -0.03 -0.02 0.16 -0.02 0.01 0.03 30 1 0.01 0.07 -0.03 -0.05 -0.15 0.10 0.01 -0.03 0.00 31 1 0.03 0.02 0.03 -0.05 -0.04 -0.05 0.00 -0.01 -0.01 32 1 0.02 -0.02 0.00 -0.07 0.02 -0.05 -0.01 0.02 0.02 33 8 -0.01 0.00 -0.02 0.05 -0.04 0.02 0.02 0.00 0.01 34 8 0.00 -0.01 0.02 -0.01 0.00 -0.08 -0.02 0.00 0.01 35 8 -0.01 -0.03 0.01 0.02 0.10 0.00 0.01 0.01 0.00 36 1 0.03 -0.03 0.05 0.01 0.05 -0.03 -0.02 0.02 -0.03 37 8 -0.03 -0.01 0.03 0.03 0.02 -0.05 0.02 0.00 -0.02 38 1 0.11 0.28 -0.13 -0.16 -0.43 0.18 -0.01 -0.07 0.01 39 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.04 0.01 0.01 -0.09 -0.03 0.10 -0.03 0.00 -0.02 47 6 0.00 -0.03 -0.02 -0.02 0.08 -0.01 0.04 0.00 0.01 48 6 -0.01 -0.04 -0.01 0.01 0.06 -0.06 0.00 0.01 0.08 49 6 0.00 0.02 0.00 -0.05 -0.06 -0.01 0.04 0.03 -0.03 50 6 0.03 0.02 0.02 -0.03 -0.08 0.01 -0.02 0.03 -0.04 51 1 0.03 -0.01 0.00 -0.08 -0.01 0.11 -0.01 0.00 0.00 52 1 -0.03 -0.04 0.00 0.11 0.08 0.01 -0.06 0.00 0.08 53 1 -0.02 0.05 -0.01 -0.06 -0.10 0.03 0.10 0.01 -0.05 54 1 0.03 0.04 0.02 0.09 -0.07 0.01 -0.06 0.06 -0.03 55 1 0.02 -0.04 -0.03 -0.04 0.00 -0.06 0.11 0.06 0.04 56 8 0.02 -0.03 0.00 0.04 0.09 0.12 -0.07 -0.05 -0.02 57 8 0.01 0.04 0.00 0.01 -0.04 -0.02 0.03 -0.03 -0.07 58 8 -0.03 -0.04 0.00 0.05 -0.06 -0.10 -0.06 0.04 0.09 59 1 0.26 0.76 0.30 0.22 0.41 0.17 -0.20 -0.34 -0.14 60 8 0.01 0.00 0.00 -0.05 0.03 0.03 0.08 -0.01 -0.05 61 1 0.00 -0.01 0.01 -0.02 0.06 -0.02 0.01 0.01 -0.05 62 6 0.02 0.02 -0.02 -0.07 -0.02 0.00 0.00 0.00 0.01 63 8 -0.01 -0.01 -0.02 0.04 -0.01 -0.02 0.00 0.00 0.00 64 8 -0.02 0.02 0.00 0.03 0.03 0.00 0.00 -0.01 0.00 65 6 0.00 -0.01 -0.01 0.00 -0.04 -0.02 0.00 0.00 0.00 66 1 0.01 -0.01 -0.01 -0.02 -0.02 -0.02 0.00 0.01 0.00 67 1 0.00 0.01 0.00 0.00 -0.08 -0.04 0.00 0.00 0.00 68 1 0.01 -0.02 -0.01 -0.01 -0.03 -0.02 0.00 0.01 0.00 69 6 0.00 0.00 0.02 0.02 -0.01 0.03 0.03 0.00 0.03 70 6 0.01 0.05 -0.01 0.01 0.04 0.00 0.00 0.05 0.01 71 6 0.00 -0.02 0.01 0.01 -0.01 0.01 0.01 -0.03 0.02 72 6 0.01 -0.04 0.04 -0.01 -0.04 0.02 0.00 -0.06 0.03 73 6 0.00 -0.03 0.02 0.00 -0.05 0.01 0.00 -0.05 -0.03 74 1 0.02 0.02 0.01 0.04 0.02 0.04 0.04 0.02 0.04 75 1 -0.02 -0.06 0.04 -0.01 -0.04 0.03 -0.02 -0.07 0.06 76 1 -0.01 -0.04 0.06 -0.02 -0.06 0.04 -0.03 -0.10 0.05 77 1 -0.03 -0.06 -0.03 -0.02 -0.06 -0.01 -0.02 -0.09 -0.08 78 1 0.04 0.05 -0.04 0.02 0.06 -0.02 0.04 0.08 -0.02 79 8 -0.02 0.03 0.05 -0.01 0.02 0.03 0.00 0.04 0.07 80 8 0.02 0.05 -0.04 0.00 0.05 -0.02 -0.02 0.07 -0.02 81 1 0.19 -0.08 -0.02 0.27 -0.16 0.01 0.62 -0.45 0.06 82 8 0.00 -0.01 -0.02 0.00 0.01 -0.02 0.01 0.01 -0.04 83 1 0.00 0.01 -0.03 -0.01 0.06 -0.04 -0.05 0.14 -0.10 84 8 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.03 0.01 85 1 0.00 -0.03 -0.02 0.01 0.08 -0.01 0.01 0.04 0.00 86 6 -0.01 -0.02 0.00 0.01 -0.03 0.01 0.00 -0.03 0.01 87 8 -0.02 -0.02 0.00 -0.02 -0.01 -0.01 -0.02 -0.02 0.00 88 8 -0.01 -0.02 -0.04 -0.01 0.00 -0.03 -0.02 -0.01 -0.04 89 1 0.00 -0.03 -0.01 0.00 -0.02 -0.02 -0.01 -0.02 -0.01 79 80 81 A A A Frequencies -- 516.0184 531.1214 541.6224 Red. masses -- 1.8878 5.0698 4.0440 Frc consts -- 0.2962 0.8426 0.6990 IR Inten -- 63.0632 4.7545 2.0859 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.02 -0.01 -0.01 0.00 0.00 2 6 0.02 -0.01 -0.01 0.02 -0.09 -0.02 0.00 0.01 0.00 3 6 0.01 -0.01 0.00 0.07 -0.05 -0.03 0.00 0.01 0.01 4 6 0.01 0.02 0.01 0.10 0.09 0.02 -0.01 -0.01 0.00 5 6 0.00 -0.01 0.01 0.08 -0.08 0.06 -0.01 0.01 0.00 6 1 -0.01 -0.01 -0.01 0.00 -0.05 -0.07 0.00 0.00 0.01 7 1 0.02 0.04 0.01 0.11 0.20 0.05 -0.01 -0.02 0.00 8 1 0.00 -0.03 0.01 0.08 -0.23 0.07 -0.01 0.03 -0.01 9 1 0.02 -0.01 -0.01 0.02 -0.10 -0.03 0.01 0.01 0.00 10 8 0.00 -0.01 -0.01 0.02 -0.05 -0.07 0.00 0.00 0.00 11 8 0.01 0.00 0.01 -0.02 0.01 0.07 0.01 0.00 -0.01 12 8 -0.01 -0.01 0.00 -0.07 -0.05 0.02 0.01 0.00 0.00 13 1 -0.02 -0.02 0.01 -0.10 -0.10 0.06 0.01 0.01 -0.01 14 8 0.01 0.03 0.00 0.02 0.15 0.03 0.00 -0.01 0.00 15 1 0.00 0.03 0.00 0.00 0.19 0.01 0.00 -0.02 0.00 16 6 -0.01 0.00 -0.01 -0.04 0.02 -0.05 0.00 0.00 0.00 17 8 0.00 -0.01 -0.02 -0.02 -0.06 -0.10 0.00 0.00 0.01 18 8 -0.01 0.01 0.01 -0.03 0.04 0.07 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 20 1 0.02 0.00 0.01 0.07 -0.03 0.07 -0.01 0.00 -0.01 21 1 0.00 0.01 0.01 0.00 0.03 0.06 0.00 0.00 0.00 22 1 -0.02 0.02 0.01 -0.09 0.09 0.03 0.01 -0.01 0.00 23 6 0.00 0.01 0.00 -0.06 0.05 -0.02 0.01 0.00 0.00 24 6 0.03 -0.01 0.00 0.05 0.05 0.04 -0.04 0.05 0.01 25 6 0.00 -0.01 -0.03 -0.03 -0.02 -0.06 -0.05 0.01 0.00 26 6 -0.02 0.02 -0.01 -0.04 0.00 -0.05 0.01 -0.02 -0.01 27 6 0.00 0.01 0.02 -0.04 0.01 0.03 0.01 -0.01 0.00 28 1 0.01 0.01 -0.01 -0.09 0.00 -0.02 0.01 -0.01 -0.01 29 1 0.03 -0.02 -0.06 0.03 -0.02 -0.13 -0.07 0.03 0.03 30 1 0.00 0.04 -0.02 0.01 0.02 -0.09 0.02 -0.01 -0.02 31 1 0.00 0.02 0.02 0.00 0.01 0.05 0.00 -0.02 -0.01 32 1 0.04 -0.02 0.00 0.06 0.05 0.04 -0.03 0.06 0.02 33 8 -0.02 0.02 0.00 0.02 0.09 0.04 0.01 0.03 0.01 34 8 0.03 -0.01 0.00 0.07 0.09 0.03 -0.02 0.08 0.03 35 8 -0.01 -0.03 0.00 -0.01 -0.09 -0.02 0.01 -0.03 -0.01 36 1 0.01 -0.02 0.03 0.03 -0.12 0.02 -0.01 -0.05 -0.04 37 8 -0.02 0.00 0.03 0.00 -0.03 0.02 0.02 0.00 -0.03 38 1 0.02 0.10 -0.01 0.09 0.23 -0.10 0.02 -0.01 -0.03 39 6 0.00 0.00 0.00 -0.04 0.03 -0.04 -0.01 0.00 0.00 40 8 0.00 -0.01 0.00 0.01 -0.02 0.02 -0.01 0.00 0.01 41 8 0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 -0.01 0.00 42 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 43 1 0.00 -0.01 -0.01 -0.02 -0.03 -0.03 0.00 0.00 0.00 44 1 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 46 6 0.03 0.01 -0.01 -0.12 -0.04 0.03 -0.06 -0.04 0.02 47 6 -0.05 0.01 -0.01 0.00 0.11 0.03 0.06 -0.03 0.04 48 6 -0.02 0.01 -0.05 0.09 0.05 0.02 0.09 -0.04 0.04 49 6 -0.04 -0.02 0.02 0.04 -0.11 -0.03 0.08 -0.07 -0.04 50 6 0.02 -0.02 0.01 -0.03 -0.09 -0.04 -0.04 -0.04 0.01 51 1 0.03 0.01 -0.01 -0.08 0.03 0.07 -0.09 -0.03 0.00 52 1 0.02 0.01 -0.06 0.23 0.07 0.09 0.14 -0.04 0.04 53 1 -0.09 0.01 0.05 0.12 -0.22 -0.01 0.17 -0.14 -0.05 54 1 0.03 -0.05 0.01 -0.05 -0.06 -0.03 -0.05 0.02 0.02 55 1 -0.10 -0.01 -0.02 -0.01 0.11 0.03 0.06 -0.02 0.04 56 8 0.02 0.04 0.00 -0.06 0.08 0.06 0.06 -0.01 0.02 57 8 -0.04 0.02 0.04 0.01 -0.09 -0.05 0.02 -0.03 0.02 58 8 0.06 0.00 -0.05 -0.01 -0.02 -0.05 -0.06 -0.02 -0.01 59 1 0.01 -0.14 -0.02 0.00 0.03 -0.10 0.08 0.39 -0.01 60 8 -0.05 -0.01 0.04 0.00 0.06 -0.03 0.03 0.06 -0.07 61 1 0.00 -0.03 0.06 0.10 0.08 -0.10 0.07 0.09 -0.12 62 6 0.02 0.00 0.00 -0.09 -0.05 0.04 -0.05 -0.01 0.00 63 8 0.00 0.00 0.01 0.04 0.01 0.01 0.01 0.01 -0.02 64 8 0.00 -0.02 0.00 0.05 -0.02 -0.01 0.01 0.04 0.00 65 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 66 1 0.01 0.00 0.00 -0.02 0.02 0.02 -0.02 0.02 0.02 67 1 0.00 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.01 0.01 68 1 0.00 0.01 0.00 -0.04 0.01 0.01 0.00 -0.02 0.00 69 6 0.01 -0.03 0.02 0.03 -0.02 0.02 -0.15 0.06 -0.14 70 6 0.00 -0.03 0.01 0.00 0.03 0.00 0.03 -0.07 0.03 71 6 0.00 0.02 -0.03 0.01 0.00 0.02 0.02 -0.02 -0.02 72 6 0.00 0.05 -0.04 -0.03 -0.05 0.00 0.01 0.04 -0.02 73 6 -0.01 0.04 0.01 -0.02 -0.06 -0.02 0.01 0.07 0.00 74 1 -0.02 -0.03 0.06 0.04 0.03 0.05 -0.18 -0.16 -0.33 75 1 0.03 0.05 -0.08 0.00 -0.01 0.04 0.05 -0.02 -0.09 76 1 0.03 0.07 -0.06 -0.04 -0.09 0.01 0.03 0.04 -0.03 77 1 -0.01 0.08 0.06 -0.01 -0.07 -0.04 0.07 0.08 0.04 78 1 0.02 0.00 -0.01 -0.01 0.03 0.01 0.03 -0.07 0.03 79 8 0.04 -0.04 -0.02 -0.02 0.02 0.01 0.03 -0.06 -0.01 80 8 -0.09 0.04 0.04 0.04 0.01 -0.02 -0.08 0.00 0.03 81 1 0.63 -0.59 0.17 -0.13 0.17 -0.06 0.30 -0.32 0.09 82 8 0.01 -0.01 0.01 0.01 0.03 -0.01 -0.01 -0.02 0.00 83 1 -0.15 0.12 -0.10 0.06 0.02 0.02 -0.09 0.02 -0.05 84 8 0.02 -0.02 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.02 85 1 0.01 0.01 0.00 0.02 0.18 0.03 0.02 0.02 -0.02 86 6 0.03 -0.01 0.01 0.03 -0.03 0.02 -0.17 0.16 -0.09 87 8 0.00 0.00 -0.02 -0.02 0.00 0.00 0.09 0.02 0.06 88 8 0.01 0.02 0.00 -0.02 0.01 -0.01 0.03 -0.06 0.11 89 1 0.02 -0.01 -0.03 0.00 -0.01 -0.01 -0.06 0.10 0.14 82 83 84 A A A Frequencies -- 548.2724 571.2574 595.6660 Red. masses -- 5.5643 6.3447 5.6052 Frc consts -- 0.9855 1.2199 1.1718 IR Inten -- 20.8599 54.9883 17.1153 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 2 6 0.07 0.11 -0.01 0.01 0.01 0.00 0.02 0.01 -0.01 3 6 -0.05 0.06 0.06 0.00 0.01 0.01 0.02 0.01 0.01 4 6 -0.10 -0.08 0.04 0.00 0.00 0.01 0.02 0.00 0.02 5 6 -0.16 0.10 -0.04 -0.02 0.01 0.00 -0.03 0.01 0.01 6 1 -0.05 0.04 0.08 -0.01 0.00 0.01 0.01 0.01 0.01 7 1 -0.07 -0.17 -0.02 0.00 -0.01 0.00 0.04 0.00 0.01 8 1 -0.16 0.30 -0.07 -0.02 0.03 -0.01 -0.04 0.02 -0.02 9 1 0.11 0.11 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 10 8 -0.04 0.04 0.05 0.00 0.00 0.00 -0.02 -0.01 0.00 11 8 0.13 -0.01 -0.08 0.02 0.00 -0.01 0.03 -0.02 -0.01 12 8 0.06 0.04 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 13 1 0.09 0.11 -0.08 0.01 0.01 -0.01 0.00 0.02 -0.02 14 8 -0.02 -0.15 -0.04 0.00 -0.01 0.00 -0.01 -0.01 -0.01 15 1 0.01 -0.22 -0.03 0.00 -0.02 0.00 -0.01 0.00 0.00 16 6 0.04 -0.02 0.04 0.00 0.00 0.00 0.01 0.01 0.00 17 8 0.02 0.05 0.08 0.00 0.00 0.01 0.01 0.00 0.02 18 8 0.03 -0.04 -0.07 0.00 0.00 0.00 -0.01 -0.01 -0.02 19 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 20 1 -0.06 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.02 -0.04 0.00 0.00 0.00 0.01 -0.01 0.00 22 1 0.08 -0.09 -0.02 0.00 -0.01 0.00 0.02 -0.01 0.00 23 6 0.10 0.00 0.03 0.01 0.02 0.01 0.00 0.04 0.01 24 6 0.05 0.04 0.04 0.01 0.05 0.02 0.12 -0.02 0.02 25 6 -0.06 -0.03 -0.09 -0.03 0.00 -0.02 0.07 -0.06 -0.04 26 6 -0.02 0.04 -0.04 0.00 0.00 -0.01 -0.02 0.03 -0.01 27 6 0.09 -0.01 0.04 0.01 0.00 0.01 0.00 0.03 0.03 28 1 0.19 0.02 -0.07 0.01 0.01 0.00 0.00 0.02 0.00 29 1 0.00 -0.06 -0.17 -0.02 -0.01 -0.03 0.13 -0.13 -0.14 30 1 0.07 0.16 -0.08 0.02 0.01 -0.03 -0.02 0.05 0.00 31 1 0.03 0.01 0.02 0.00 0.00 0.01 -0.01 0.03 0.03 32 1 0.10 0.06 0.07 0.01 0.06 0.03 0.12 -0.03 0.02 33 8 -0.06 0.14 0.00 0.02 0.05 0.02 0.00 0.06 0.02 34 8 0.08 0.07 0.07 0.02 0.04 0.01 0.08 -0.06 -0.04 35 8 -0.04 -0.15 -0.02 0.00 -0.05 -0.02 -0.04 -0.04 -0.01 36 1 0.04 -0.19 0.06 0.00 -0.06 -0.01 0.07 -0.06 0.12 37 8 -0.02 0.01 0.04 0.01 -0.01 -0.01 -0.03 0.00 0.04 38 1 -0.03 0.06 0.07 0.01 0.01 0.00 -0.04 0.04 0.05 39 6 0.00 -0.03 0.05 -0.01 0.00 0.00 -0.01 0.01 0.00 40 8 -0.04 0.00 0.02 -0.01 0.00 0.01 -0.01 -0.01 0.01 41 8 -0.04 -0.06 -0.04 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 42 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.01 43 1 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.02 44 1 0.00 -0.05 -0.02 0.00 -0.01 -0.01 0.00 -0.02 -0.02 45 1 0.03 0.02 0.01 0.01 0.01 0.00 0.01 0.00 -0.01 46 6 -0.03 -0.01 -0.01 -0.03 -0.12 0.06 -0.07 0.00 0.03 47 6 -0.03 0.08 0.02 -0.01 -0.11 0.05 0.00 0.07 -0.06 48 6 0.09 0.02 0.00 -0.15 -0.12 -0.03 -0.17 0.10 -0.04 49 6 0.05 -0.08 0.01 -0.15 -0.14 -0.20 -0.16 0.06 -0.04 50 6 0.01 -0.05 -0.01 -0.05 -0.12 -0.02 0.01 -0.01 -0.07 51 1 0.01 0.03 0.03 -0.10 -0.08 -0.01 -0.01 0.09 0.09 52 1 0.22 0.04 0.04 -0.19 -0.14 -0.07 -0.27 0.11 0.03 53 1 0.09 -0.13 0.02 -0.23 -0.17 -0.12 -0.25 0.08 0.01 54 1 -0.04 -0.06 -0.01 0.02 0.05 0.00 0.05 -0.01 -0.08 55 1 -0.06 0.09 0.02 0.06 -0.14 0.03 0.05 0.05 -0.07 56 8 -0.07 0.05 0.02 0.30 0.04 0.06 -0.07 0.02 0.03 57 8 -0.02 -0.06 -0.02 -0.05 0.16 0.05 0.10 -0.05 -0.08 58 8 0.01 -0.01 -0.06 -0.03 0.06 0.12 0.03 0.00 0.04 59 1 0.01 0.00 -0.11 -0.17 -0.32 -0.02 0.02 -0.04 0.26 60 8 -0.03 0.03 0.00 0.11 0.06 -0.08 0.02 -0.05 0.05 61 1 0.04 0.04 -0.03 0.29 0.14 -0.23 -0.05 -0.03 0.04 62 6 -0.03 -0.03 0.02 -0.09 -0.03 -0.02 -0.08 -0.03 0.03 63 8 0.02 0.01 0.02 0.01 0.04 -0.05 0.03 0.00 0.00 64 8 0.02 -0.03 0.00 0.01 0.09 0.03 0.04 0.00 -0.01 65 6 0.00 0.01 0.01 -0.01 0.02 0.01 0.00 -0.01 -0.01 66 1 -0.01 0.01 0.01 -0.04 0.07 0.06 -0.01 0.00 0.00 67 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.05 -0.03 68 1 -0.02 0.02 0.01 0.01 -0.05 0.01 -0.03 0.00 0.00 69 6 0.03 -0.03 0.03 0.04 0.01 0.06 0.07 0.13 -0.08 70 6 0.00 0.02 0.00 -0.02 0.01 -0.02 -0.05 -0.02 0.04 71 6 0.01 0.01 0.01 -0.01 -0.01 0.00 -0.05 -0.02 0.02 72 6 -0.03 -0.03 -0.01 0.03 0.01 0.03 0.05 0.03 0.04 73 6 -0.03 -0.04 -0.02 -0.01 0.04 0.00 0.16 0.06 0.00 74 1 0.03 0.04 0.11 0.02 0.10 0.17 0.14 0.03 -0.26 75 1 0.01 0.01 0.02 -0.03 -0.02 0.03 -0.08 -0.05 0.05 76 1 -0.03 -0.07 -0.01 0.02 0.02 0.03 0.05 0.10 0.05 77 1 -0.03 -0.04 -0.02 -0.04 0.03 -0.04 0.23 0.01 -0.05 78 1 -0.01 0.03 0.00 -0.01 0.01 -0.02 -0.05 -0.09 0.05 79 8 -0.01 0.00 -0.01 0.00 0.03 0.01 0.09 0.13 0.02 80 8 0.02 0.01 -0.01 0.02 -0.01 0.00 0.00 -0.12 0.04 81 1 -0.05 0.09 -0.03 -0.02 0.00 0.01 0.00 -0.11 0.03 82 8 0.01 0.03 0.00 -0.01 -0.02 0.00 -0.01 -0.06 -0.02 83 1 0.03 0.03 0.01 -0.01 -0.02 0.00 0.02 0.00 -0.01 84 8 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.01 0.02 -0.03 85 1 0.01 0.14 0.03 0.03 0.00 -0.08 0.02 -0.07 -0.06 86 6 0.06 -0.05 0.03 0.07 -0.06 0.05 -0.17 0.06 -0.04 87 8 -0.02 0.00 -0.02 -0.04 -0.02 -0.02 0.00 -0.02 0.11 88 8 -0.01 0.03 -0.02 0.01 0.02 -0.07 -0.01 -0.10 -0.04 89 1 0.03 -0.03 -0.03 0.03 -0.05 -0.08 -0.13 0.07 0.13 85 86 87 A A A Frequencies -- 600.7432 611.2755 622.3400 Red. masses -- 6.5608 5.6955 5.9871 Frc consts -- 1.3950 1.2539 1.3662 IR Inten -- 13.4551 7.2865 6.9313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.22 -0.05 0.02 0.04 -0.01 0.00 0.00 0.00 2 6 0.02 -0.01 0.00 -0.08 -0.02 0.01 -0.01 0.00 0.00 3 6 0.19 0.03 0.04 -0.01 -0.03 -0.04 0.00 0.00 0.00 4 6 0.25 0.01 0.11 0.02 0.01 -0.05 0.00 0.00 -0.01 5 6 -0.10 -0.08 0.07 0.08 -0.05 0.00 0.01 -0.01 0.00 6 1 0.21 0.06 0.03 0.04 -0.02 -0.03 0.00 0.00 0.00 7 1 0.37 0.14 0.06 -0.03 0.03 -0.01 0.00 0.00 0.00 8 1 -0.16 -0.28 -0.15 0.08 -0.15 0.03 0.01 -0.02 0.01 9 1 0.01 -0.05 -0.09 -0.06 -0.03 0.00 -0.01 0.00 0.00 10 8 -0.19 -0.11 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 11 8 0.00 -0.05 -0.06 -0.10 0.08 0.04 -0.01 0.01 0.01 12 8 -0.05 0.03 -0.04 -0.01 -0.02 0.02 0.00 0.00 0.00 13 1 0.00 0.05 -0.05 -0.02 -0.06 0.05 0.00 -0.01 0.01 14 8 -0.04 0.01 0.00 0.01 0.05 0.02 0.00 0.01 0.00 15 1 -0.10 0.21 0.01 0.00 0.07 0.01 0.00 0.01 0.00 16 6 0.06 0.20 0.02 0.00 0.02 -0.01 0.00 0.00 0.00 17 8 0.08 0.02 0.14 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.10 -0.09 -0.18 -0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.15 -0.11 0.07 0.01 -0.01 0.01 0.00 0.00 0.00 20 1 0.07 -0.07 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 21 1 0.14 -0.11 0.05 0.01 -0.01 0.01 0.00 0.00 0.00 22 1 0.17 -0.15 0.07 0.00 0.00 0.01 0.00 0.00 0.00 23 6 -0.01 -0.01 -0.01 0.24 0.04 0.13 0.00 -0.04 -0.02 24 6 -0.02 0.00 0.01 0.04 0.12 -0.02 -0.09 0.01 0.01 25 6 0.00 0.01 0.03 -0.02 0.00 0.01 -0.06 0.05 0.03 26 6 -0.03 -0.03 -0.02 -0.07 -0.06 -0.02 0.01 -0.01 0.00 27 6 -0.04 -0.01 -0.06 -0.05 -0.02 -0.07 0.01 -0.02 -0.03 28 1 -0.03 0.00 0.02 0.34 0.47 0.20 0.00 -0.03 -0.02 29 1 -0.01 0.03 0.04 -0.03 0.00 0.02 -0.10 0.10 0.09 30 1 -0.06 -0.10 -0.01 -0.09 -0.14 -0.02 0.02 -0.02 -0.02 31 1 -0.05 -0.02 -0.08 -0.05 -0.08 -0.10 0.01 -0.03 -0.03 32 1 -0.04 0.00 0.00 0.08 0.20 0.04 -0.09 0.01 0.01 33 8 -0.01 -0.01 0.01 0.05 0.10 -0.06 -0.01 -0.04 -0.01 34 8 -0.01 0.00 -0.01 -0.03 -0.06 -0.01 -0.04 0.04 0.04 35 8 0.02 0.03 0.00 0.02 -0.02 -0.03 0.03 0.02 0.00 36 1 -0.02 0.03 -0.06 -0.01 -0.05 -0.07 -0.07 0.05 -0.10 37 8 0.02 0.02 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.03 38 1 -0.01 0.02 0.04 0.00 0.04 0.02 0.02 -0.01 -0.03 39 6 0.00 -0.01 0.00 0.19 -0.18 0.28 0.00 -0.01 0.00 40 8 0.01 0.01 0.00 -0.16 0.04 -0.01 0.01 0.01 -0.01 41 8 0.00 0.01 0.01 -0.11 -0.05 -0.14 0.00 0.02 0.01 42 6 0.00 0.01 0.00 -0.01 -0.04 -0.01 0.00 0.02 0.01 43 1 0.00 0.01 0.01 0.07 -0.01 0.00 0.00 0.03 0.02 44 1 0.00 0.01 0.01 -0.01 -0.21 -0.10 0.00 0.02 0.02 45 1 0.00 0.00 0.00 0.11 0.05 0.05 -0.01 0.00 0.01 46 6 0.01 0.00 0.00 0.01 0.01 0.00 0.09 0.00 -0.06 47 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.07 -0.02 0.09 48 6 0.01 -0.01 0.00 -0.01 0.00 0.00 0.11 -0.06 -0.01 49 6 0.01 0.00 0.01 0.00 0.01 0.01 0.08 -0.09 0.02 50 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 51 1 0.00 0.00 0.00 0.01 0.00 0.00 0.09 -0.14 -0.07 52 1 0.02 -0.01 0.00 -0.01 0.00 -0.01 0.25 -0.06 -0.05 53 1 0.02 0.00 0.00 -0.01 0.02 0.00 0.10 -0.10 0.01 54 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.06 -0.02 0.04 55 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.11 0.01 0.11 56 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.01 57 8 -0.01 0.01 0.01 0.00 0.00 0.00 -0.11 -0.04 0.01 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.08 59 1 0.00 0.01 -0.02 0.00 0.00 0.01 0.03 0.08 -0.16 60 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.03 0.03 -0.01 61 1 0.00 0.00 0.00 -0.07 0.01 0.00 0.07 0.02 -0.02 62 6 0.01 0.00 0.00 0.01 0.01 0.00 0.13 0.03 -0.03 63 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.02 64 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.02 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 66 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.07 0.03 68 1 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.03 0.01 69 6 -0.01 -0.01 0.01 0.00 0.01 0.00 0.07 0.23 0.02 70 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 0.06 71 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.07 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.01 73 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.13 -0.11 74 1 -0.01 -0.01 0.02 0.00 0.01 0.00 0.01 0.32 0.16 75 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.13 0.09 76 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.16 -0.03 77 1 -0.02 0.00 0.01 0.01 0.00 0.00 0.15 0.04 -0.16 78 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.09 -0.10 0.11 79 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.13 0.19 -0.02 80 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.15 0.06 81 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.13 0.04 82 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.04 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.05 -0.03 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.07 85 1 0.00 0.00 0.01 0.00 -0.02 0.00 0.11 0.18 -0.10 86 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.10 87 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 -0.07 0.09 88 8 0.00 0.01 0.01 0.00 0.00 0.00 0.02 -0.04 -0.16 89 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.04 -0.05 -0.06 88 89 90 A A A Frequencies -- 641.0217 641.8648 647.0478 Red. masses -- 6.4922 6.0030 5.6522 Frc consts -- 1.5718 1.4572 1.3942 IR Inten -- 26.7160 4.1484 13.8474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.20 0.01 -0.02 0.11 0.00 0.01 -0.01 2 6 0.01 0.04 0.11 0.01 -0.02 -0.06 -0.02 0.00 0.01 3 6 0.03 0.08 0.16 -0.01 -0.03 -0.07 -0.01 -0.01 -0.01 4 6 0.01 0.01 -0.02 0.00 -0.01 0.03 -0.01 0.00 -0.02 5 6 -0.11 -0.14 -0.02 0.04 0.08 0.01 0.02 -0.02 0.00 6 1 0.10 0.05 0.22 -0.05 -0.02 -0.11 0.01 0.00 0.00 7 1 0.13 0.04 -0.12 -0.06 -0.02 0.07 -0.02 0.00 -0.01 8 1 -0.09 -0.27 0.08 0.03 0.18 -0.05 0.02 -0.06 0.02 9 1 0.04 0.00 0.05 -0.01 0.00 -0.03 -0.01 0.00 0.01 10 8 -0.01 -0.07 0.00 0.01 0.04 -0.01 0.00 0.00 0.01 11 8 0.01 -0.02 -0.03 0.01 0.00 0.01 -0.02 0.02 0.01 12 8 -0.02 0.01 -0.03 0.01 0.00 0.01 0.00 0.00 0.01 13 1 0.05 0.17 -0.16 -0.02 -0.07 0.07 -0.01 -0.01 0.01 14 8 -0.01 0.05 0.03 0.00 -0.03 -0.02 0.00 0.01 0.01 15 1 -0.02 0.09 0.03 0.01 -0.06 -0.02 0.00 0.02 0.00 16 6 0.23 0.00 -0.13 -0.11 -0.01 0.07 0.01 0.01 0.00 17 8 -0.11 0.00 0.04 0.05 0.00 -0.03 0.00 0.00 0.01 18 8 0.23 -0.10 0.15 -0.11 0.05 -0.07 0.00 0.00 0.00 19 6 -0.19 0.12 -0.07 0.09 -0.06 0.04 0.00 0.00 0.00 20 1 -0.20 0.13 -0.11 0.10 -0.06 0.05 0.00 0.00 0.00 21 1 -0.19 0.10 -0.09 0.09 -0.05 0.05 0.00 0.00 0.00 22 1 -0.08 0.02 -0.09 0.03 -0.01 0.04 0.01 0.00 0.00 23 6 -0.01 0.02 0.01 -0.01 0.04 0.01 0.02 -0.07 -0.04 24 6 -0.04 0.08 0.03 -0.05 0.14 0.02 0.01 -0.15 0.01 25 6 -0.07 0.03 0.01 -0.11 0.05 0.00 0.08 -0.02 0.01 26 6 -0.01 -0.02 -0.02 0.02 -0.01 -0.02 -0.01 0.02 0.01 27 6 -0.01 0.01 -0.03 0.01 0.00 0.03 0.01 -0.02 -0.04 28 1 -0.07 -0.03 0.05 -0.10 -0.10 0.05 0.12 0.07 -0.08 29 1 -0.09 0.04 0.04 -0.15 0.07 0.04 0.12 -0.03 -0.03 30 1 0.01 -0.05 -0.05 0.08 0.02 -0.07 -0.05 0.01 0.05 31 1 -0.01 0.01 -0.03 0.02 0.01 0.04 0.02 -0.02 -0.04 32 1 -0.07 0.13 0.04 -0.08 0.22 0.05 0.04 -0.23 -0.01 33 8 0.06 0.04 0.07 0.13 0.07 0.11 -0.15 -0.10 -0.14 34 8 -0.04 -0.07 -0.04 -0.07 -0.13 -0.07 0.07 0.15 0.10 35 8 0.01 -0.04 -0.02 0.01 -0.07 -0.03 0.01 0.07 0.03 36 1 -0.06 -0.03 -0.10 -0.09 -0.04 -0.13 0.00 0.13 0.04 37 8 0.03 -0.01 -0.03 0.03 -0.03 -0.05 -0.02 0.03 0.04 38 1 -0.02 -0.10 0.04 0.08 0.03 -0.11 -0.05 0.01 0.06 39 6 -0.03 0.02 -0.02 -0.07 0.06 -0.05 0.07 -0.08 0.06 40 8 0.00 -0.01 0.02 0.00 -0.02 0.03 0.01 0.03 -0.04 41 8 0.01 -0.02 0.00 0.02 -0.04 0.01 -0.02 0.06 0.00 42 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.03 0.01 43 1 -0.01 -0.02 -0.02 -0.02 -0.04 -0.04 0.02 0.07 0.06 44 1 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 0.03 45 1 0.00 0.01 0.00 0.01 0.02 -0.01 -0.01 -0.03 0.02 46 6 0.07 -0.02 -0.03 0.13 -0.05 -0.06 0.03 -0.06 -0.05 47 6 0.00 0.02 0.02 0.00 0.03 0.04 -0.02 0.03 0.06 48 6 -0.02 0.03 -0.01 -0.03 0.05 -0.02 -0.01 -0.01 -0.02 49 6 -0.04 -0.02 -0.01 -0.06 -0.04 -0.02 -0.05 -0.08 -0.06 50 6 -0.02 -0.01 -0.05 -0.04 -0.03 -0.08 -0.03 -0.04 0.03 51 1 0.09 -0.14 -0.01 0.16 -0.29 -0.03 0.02 -0.17 -0.07 52 1 0.00 0.03 0.00 0.01 0.05 0.00 0.05 -0.01 -0.01 53 1 -0.05 -0.04 0.02 -0.08 -0.09 0.03 -0.06 -0.11 -0.04 54 1 0.00 -0.02 -0.06 -0.02 -0.04 -0.09 -0.11 0.01 0.05 55 1 0.02 -0.01 0.00 0.03 -0.02 0.01 -0.02 0.03 0.06 56 8 0.00 0.01 0.04 0.00 0.02 0.08 -0.01 0.03 0.01 57 8 0.01 0.01 0.00 0.01 0.02 0.01 -0.01 0.04 0.03 58 8 0.01 0.00 -0.02 0.02 -0.01 -0.04 0.00 0.00 -0.02 59 1 0.01 0.00 0.03 0.02 0.01 0.05 -0.01 -0.04 -0.02 60 8 -0.01 -0.01 0.02 -0.02 -0.01 0.03 0.02 0.03 -0.02 61 1 0.02 -0.01 0.01 0.05 0.00 0.00 0.10 0.08 -0.10 62 6 0.11 0.02 -0.03 0.22 0.04 -0.06 0.06 -0.01 -0.02 63 8 -0.04 0.00 0.00 -0.07 0.01 0.01 -0.02 0.01 0.00 64 8 -0.03 0.00 0.03 -0.06 0.00 0.06 -0.02 0.00 0.04 65 6 -0.01 0.03 0.02 -0.01 0.05 0.03 -0.01 0.05 0.03 66 1 0.01 0.02 0.01 0.01 0.04 0.03 0.00 0.05 0.03 67 1 -0.01 0.06 0.04 -0.01 0.13 0.08 -0.01 0.07 0.04 68 1 0.03 0.01 0.01 0.05 0.01 0.02 0.01 0.01 0.02 69 6 0.03 -0.04 -0.04 0.06 -0.07 -0.08 0.11 -0.09 -0.13 70 6 -0.01 0.02 0.01 -0.01 0.04 0.02 -0.03 0.06 0.03 71 6 -0.02 0.02 0.00 -0.05 0.04 0.00 -0.09 0.07 0.00 72 6 -0.02 -0.01 -0.01 -0.05 -0.01 -0.02 -0.07 -0.02 -0.04 73 6 0.03 -0.04 -0.02 0.06 -0.08 -0.05 0.09 -0.11 -0.08 74 1 0.05 -0.05 -0.08 0.10 -0.10 -0.15 0.15 -0.12 -0.21 75 1 -0.01 0.05 0.00 -0.03 0.09 0.00 -0.06 0.14 0.01 76 1 -0.02 0.03 -0.01 -0.04 0.05 -0.02 -0.05 0.07 -0.04 77 1 0.04 -0.06 -0.04 0.08 -0.12 -0.09 0.14 -0.18 -0.15 78 1 0.00 0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.03 79 8 0.01 0.00 0.02 0.02 0.00 0.03 0.05 0.02 0.05 80 8 0.01 0.01 -0.01 0.01 0.01 -0.01 0.02 -0.01 -0.01 81 1 0.02 0.01 -0.01 0.03 0.02 -0.03 0.05 0.02 -0.04 82 8 0.01 0.00 0.00 0.01 0.01 0.00 0.02 0.01 -0.01 83 1 0.02 0.02 0.00 0.04 0.05 0.00 0.07 0.09 0.00 84 8 -0.01 0.02 0.02 -0.02 0.03 0.04 -0.03 0.05 0.05 85 1 -0.03 0.00 0.04 -0.05 0.04 0.08 -0.03 0.22 0.11 86 6 0.00 -0.03 -0.04 -0.01 -0.06 -0.07 -0.01 -0.10 -0.10 87 8 0.03 0.03 0.01 0.05 0.06 0.02 0.07 0.08 0.03 88 8 -0.03 -0.02 0.03 -0.07 -0.04 0.06 -0.11 -0.06 0.08 89 1 -0.03 0.04 0.10 -0.07 0.07 0.19 -0.11 0.11 0.30 91 92 93 A A A Frequencies -- 663.6128 675.8030 685.2622 Red. masses -- 4.3552 4.7771 3.4428 Frc consts -- 1.1300 1.2855 0.9525 IR Inten -- 22.0030 2.6809 60.9357 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.03 0.09 -0.09 0.01 -0.05 0.06 2 6 -0.01 0.00 0.00 -0.04 0.00 0.04 0.00 -0.01 0.00 3 6 -0.01 0.00 -0.01 -0.09 -0.04 -0.05 0.06 0.03 0.04 4 6 -0.01 0.00 -0.02 -0.11 0.01 -0.18 0.09 -0.01 0.12 5 6 0.01 -0.01 0.00 0.04 -0.15 -0.05 -0.03 0.09 0.03 6 1 0.00 0.00 -0.01 -0.01 -0.03 -0.02 0.04 0.04 0.03 7 1 -0.02 0.00 -0.01 -0.17 -0.04 -0.15 0.14 0.03 0.10 8 1 0.01 -0.05 0.01 0.07 -0.49 0.14 -0.05 0.30 -0.10 9 1 -0.01 0.00 0.01 -0.01 0.01 0.08 -0.05 -0.02 -0.02 10 8 0.00 0.00 0.01 0.02 -0.01 0.10 -0.02 0.00 -0.07 11 8 -0.01 0.00 0.00 0.00 -0.04 -0.09 -0.02 -0.05 -0.01 12 8 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 0.03 -0.03 13 1 0.00 -0.01 0.01 0.01 -0.07 0.07 -0.01 0.07 -0.07 14 8 0.00 0.01 0.00 0.02 0.09 0.05 -0.02 -0.06 -0.03 15 1 0.00 0.01 0.00 0.01 0.07 0.02 -0.02 -0.02 -0.01 16 6 0.00 0.01 0.00 -0.01 0.06 0.02 0.01 -0.03 -0.01 17 8 0.00 0.00 0.01 0.03 0.04 0.08 -0.02 -0.02 -0.05 18 8 0.00 0.00 0.00 -0.05 0.00 -0.04 0.03 0.00 0.02 19 6 0.01 0.00 0.00 0.06 -0.04 0.02 -0.04 0.03 -0.01 20 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 21 1 0.00 0.00 0.00 0.05 -0.05 -0.01 -0.03 0.03 0.01 22 1 0.01 -0.01 0.00 0.10 -0.09 0.02 -0.06 0.05 -0.01 23 6 0.00 -0.02 -0.01 -0.02 0.11 0.06 -0.05 0.13 0.06 24 6 0.01 -0.05 0.02 0.01 -0.02 -0.05 0.08 -0.01 -0.11 25 6 0.04 -0.02 0.00 0.05 -0.07 0.01 0.11 -0.07 -0.01 26 6 0.01 0.02 0.00 0.17 0.09 0.10 0.04 -0.01 0.06 27 6 0.01 0.01 -0.01 0.08 0.19 0.06 -0.07 0.10 0.05 28 1 0.03 0.03 -0.02 -0.01 0.08 0.04 -0.06 0.22 0.11 29 1 0.06 -0.05 -0.03 -0.06 -0.17 0.06 0.05 -0.12 0.03 30 1 0.00 0.02 0.02 0.15 0.13 0.13 -0.03 -0.07 0.12 31 1 0.02 0.02 0.00 0.05 0.28 0.10 -0.07 0.11 0.06 32 1 0.02 -0.07 0.02 0.01 -0.01 -0.05 0.11 -0.04 -0.12 33 8 -0.05 -0.03 -0.04 0.01 0.01 0.01 0.04 0.00 -0.02 34 8 0.03 0.04 0.03 -0.03 0.02 -0.01 -0.05 0.02 -0.02 35 8 0.00 0.01 0.01 -0.07 -0.08 0.00 -0.02 0.00 0.00 36 1 -0.04 0.08 -0.01 0.01 -0.04 0.11 0.01 0.08 0.07 37 8 -0.01 0.00 0.01 -0.03 -0.06 -0.01 -0.03 -0.03 0.01 38 1 -0.01 -0.01 0.01 0.08 -0.15 -0.18 0.00 -0.10 -0.04 39 6 0.02 -0.02 0.02 -0.02 0.07 -0.01 0.03 0.04 0.03 40 8 0.00 0.01 -0.01 -0.01 -0.03 0.01 -0.04 -0.02 0.01 41 8 -0.01 0.01 0.00 0.03 -0.03 -0.03 0.02 -0.02 -0.05 42 6 0.00 0.00 0.00 -0.02 -0.06 -0.03 -0.02 -0.05 -0.03 43 1 0.00 0.02 0.01 -0.01 -0.09 -0.06 0.00 -0.08 -0.06 44 1 0.00 0.00 0.01 -0.01 -0.06 -0.06 -0.01 -0.08 -0.07 45 1 0.00 -0.01 0.00 0.01 0.00 -0.03 0.03 0.01 -0.02 46 6 0.07 -0.12 -0.06 -0.03 -0.01 0.00 -0.04 -0.06 -0.01 47 6 0.05 0.09 -0.01 0.00 -0.02 0.02 0.01 -0.03 0.04 48 6 -0.05 0.11 0.01 0.02 0.00 0.01 0.03 0.02 0.01 49 6 -0.09 -0.05 -0.06 0.03 0.02 0.01 0.04 0.06 0.02 50 6 -0.08 -0.06 -0.04 -0.03 0.01 0.04 -0.06 0.01 0.07 51 1 0.09 -0.40 -0.05 -0.07 -0.04 -0.05 -0.12 -0.14 -0.10 52 1 -0.02 0.13 0.09 0.01 -0.01 -0.01 -0.04 0.01 -0.01 53 1 -0.05 -0.15 -0.02 0.05 0.02 -0.01 0.08 0.06 -0.01 54 1 -0.11 -0.02 -0.04 -0.02 0.01 0.04 -0.04 0.00 0.06 55 1 0.13 0.04 -0.04 -0.01 -0.01 0.02 0.00 -0.03 0.05 56 8 -0.05 -0.02 0.08 0.01 -0.01 -0.02 0.02 -0.03 -0.03 57 8 0.09 -0.06 -0.09 -0.02 0.01 0.02 -0.02 0.01 0.04 58 8 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.02 59 1 0.02 0.04 0.11 0.00 0.02 -0.03 0.01 0.03 -0.04 60 8 0.03 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.03 61 1 0.05 0.06 -0.08 -0.03 0.00 0.00 -0.08 0.00 0.01 62 6 0.19 0.00 -0.07 0.02 0.00 -0.01 0.04 -0.01 -0.02 63 8 -0.07 0.02 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 64 8 -0.05 0.01 0.08 0.00 0.00 0.00 -0.01 0.01 0.02 65 6 -0.02 0.08 0.04 0.00 0.00 0.00 -0.01 0.02 0.01 66 1 0.00 0.08 0.06 0.00 0.01 0.01 0.00 0.03 0.02 67 1 -0.02 0.14 0.10 0.00 0.01 0.01 -0.01 0.03 0.03 68 1 0.05 0.00 0.03 0.00 -0.01 0.00 0.01 -0.01 0.01 69 6 -0.09 0.01 0.09 0.01 0.01 -0.01 0.00 0.01 -0.01 70 6 0.03 -0.04 -0.05 0.00 0.00 0.01 0.00 0.00 0.01 71 6 0.07 -0.04 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 72 6 0.05 0.03 0.03 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 73 6 -0.03 0.05 0.09 -0.01 0.00 -0.02 -0.02 0.00 -0.03 74 1 -0.07 -0.01 0.05 -0.01 0.02 0.01 -0.01 0.03 0.02 75 1 0.06 -0.07 -0.05 0.00 0.01 0.00 0.01 0.02 -0.02 76 1 0.03 0.00 0.06 -0.01 -0.02 -0.02 -0.02 -0.04 -0.03 77 1 -0.11 0.13 0.16 0.01 -0.01 -0.03 0.02 -0.01 -0.03 78 1 0.02 0.02 -0.06 0.00 0.00 0.01 -0.01 -0.01 0.02 79 8 -0.08 -0.05 -0.02 0.01 0.01 0.00 0.01 0.02 0.00 80 8 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 81 1 -0.06 0.03 0.02 0.01 0.00 0.00 0.00 0.01 -0.01 82 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.08 -0.05 -0.01 0.01 0.02 0.00 0.00 0.05 -0.02 84 8 0.00 -0.06 -0.02 0.00 0.00 0.00 0.00 -0.02 0.01 85 1 0.14 0.44 -0.07 0.01 0.05 0.01 0.13 0.58 0.00 86 6 -0.03 0.11 0.05 0.01 -0.02 0.00 0.01 -0.02 0.00 87 8 -0.03 -0.06 -0.03 0.00 0.01 0.00 0.00 0.01 0.01 88 8 0.09 0.05 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 89 1 0.09 -0.07 -0.20 0.00 0.00 0.02 0.00 0.00 0.02 94 95 96 A A A Frequencies -- 693.0522 716.4636 731.4653 Red. masses -- 1.3538 4.0394 5.1036 Frc consts -- 0.3831 1.2217 1.6089 IR Inten -- 41.5219 17.4241 15.3811 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.02 -0.03 0.05 0.01 -0.01 0.03 2 6 0.01 0.01 0.00 -0.05 -0.05 0.05 -0.03 -0.04 0.04 3 6 -0.02 -0.01 -0.01 0.03 0.02 0.01 0.01 0.01 0.00 4 6 -0.02 0.00 -0.03 0.06 0.00 0.05 0.02 0.00 0.02 5 6 0.00 -0.02 -0.01 0.02 0.05 0.02 0.02 0.02 0.01 6 1 -0.01 -0.01 -0.01 0.04 0.04 0.00 0.02 0.03 -0.01 7 1 -0.03 -0.01 -0.03 0.05 0.02 0.07 0.01 0.00 0.03 8 1 0.01 -0.07 0.03 0.01 0.16 -0.06 0.01 0.08 -0.03 9 1 0.02 0.01 0.00 -0.08 -0.06 0.05 -0.04 -0.04 0.05 10 8 0.01 0.00 0.02 -0.02 -0.01 -0.06 -0.01 0.00 -0.04 11 8 0.01 0.02 0.01 -0.06 -0.03 -0.01 -0.05 0.00 0.00 12 8 0.00 -0.01 0.01 -0.01 0.04 -0.03 0.00 0.02 -0.02 13 1 0.00 -0.02 0.02 0.00 0.06 -0.05 0.00 0.04 -0.03 14 8 0.00 0.01 0.01 -0.01 -0.03 -0.01 0.00 -0.02 0.00 15 1 0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 16 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.01 0.01 -0.01 -0.02 -0.03 0.00 -0.01 -0.02 18 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 6 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 21 1 0.01 -0.01 0.00 -0.01 0.01 0.01 0.00 0.01 0.01 22 1 0.02 -0.01 0.00 -0.04 0.03 0.00 -0.02 0.02 0.00 23 6 0.01 -0.04 -0.01 -0.02 0.04 0.00 0.01 -0.03 -0.03 24 6 -0.01 0.01 0.02 -0.13 -0.03 0.10 -0.07 -0.04 0.14 25 6 -0.02 0.02 0.00 -0.11 0.03 0.09 -0.05 0.00 0.06 26 6 -0.03 -0.01 -0.02 0.13 0.09 0.00 0.06 0.08 -0.04 27 6 0.01 -0.04 -0.01 0.07 0.17 -0.07 0.08 0.08 -0.09 28 1 0.01 -0.08 -0.03 -0.01 0.15 0.04 0.02 0.01 -0.03 29 1 0.00 0.03 -0.02 -0.18 0.00 0.14 -0.02 -0.06 0.00 30 1 -0.01 0.01 -0.03 0.15 0.05 -0.03 0.08 0.06 -0.06 31 1 0.00 -0.05 -0.02 0.16 0.28 0.04 0.16 0.16 0.00 32 1 -0.02 0.02 0.02 -0.18 0.09 0.14 -0.14 0.06 0.17 33 8 0.00 0.01 0.02 -0.03 -0.04 -0.04 -0.04 -0.01 -0.01 34 8 0.01 -0.03 -0.01 0.02 0.00 0.05 0.07 -0.02 -0.01 35 8 0.01 0.00 0.00 -0.03 -0.05 0.00 -0.03 -0.04 -0.01 36 1 0.01 -0.03 -0.01 -0.02 -0.15 -0.02 -0.02 -0.09 -0.02 37 8 0.01 0.01 0.00 0.03 -0.06 -0.05 0.02 -0.02 -0.02 38 1 -0.01 0.04 0.03 0.10 -0.13 -0.15 0.03 -0.03 -0.04 39 6 -0.01 0.00 -0.02 0.05 -0.02 0.05 0.03 -0.05 0.03 40 8 0.01 0.00 0.00 -0.01 0.00 -0.02 0.01 0.01 -0.02 41 8 0.00 0.00 0.01 0.00 0.01 -0.02 -0.02 0.02 0.01 42 6 0.00 0.02 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.01 43 1 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 0.04 0.03 44 1 0.00 0.03 0.02 -0.01 -0.04 -0.02 0.00 0.01 0.02 45 1 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.03 0.00 46 6 0.00 -0.01 0.01 0.06 0.09 0.04 0.01 -0.12 -0.07 47 6 0.01 -0.03 0.01 -0.02 0.02 -0.04 0.05 -0.03 0.06 48 6 -0.01 0.00 -0.01 -0.03 -0.12 -0.03 0.01 0.23 0.04 49 6 0.00 0.05 0.02 -0.04 -0.09 -0.03 0.02 0.15 0.06 50 6 0.03 0.02 -0.02 0.09 0.02 -0.03 -0.01 -0.02 -0.13 51 1 0.00 0.06 0.02 0.14 0.21 0.12 0.04 -0.04 -0.02 52 1 -0.07 -0.01 -0.04 0.08 -0.12 -0.04 -0.17 0.23 0.06 53 1 -0.02 0.08 0.01 -0.14 -0.02 -0.01 0.15 0.01 0.07 54 1 0.04 0.01 -0.02 0.06 0.07 -0.03 -0.05 -0.09 -0.14 55 1 0.02 -0.02 0.02 0.01 0.07 -0.01 0.01 -0.15 0.00 56 8 0.01 -0.02 -0.01 -0.05 0.05 0.02 0.09 -0.08 0.00 57 8 0.01 0.01 0.02 0.04 -0.01 -0.05 -0.03 0.03 0.08 58 8 0.01 0.00 -0.01 0.01 0.02 0.02 0.00 -0.04 -0.05 59 1 0.00 -0.01 0.01 -0.01 -0.04 -0.01 0.03 0.05 0.08 60 8 -0.01 -0.01 0.01 -0.01 -0.01 0.03 -0.01 -0.03 0.02 61 1 -0.06 -0.03 0.05 0.04 0.05 -0.06 -0.08 -0.15 0.18 62 6 -0.06 -0.02 0.00 -0.05 0.03 0.02 -0.12 -0.12 0.01 63 8 0.01 0.01 -0.01 0.02 -0.02 0.03 0.00 0.05 -0.08 64 8 0.01 0.01 0.00 0.01 -0.01 -0.05 0.05 0.04 0.07 65 6 0.00 0.00 0.00 0.01 -0.04 -0.02 -0.02 0.05 0.02 66 1 -0.01 0.01 0.01 0.01 -0.06 -0.05 -0.04 0.13 0.10 67 1 0.00 -0.01 0.00 0.02 -0.05 -0.05 -0.02 0.04 0.08 68 1 0.00 -0.01 0.00 -0.03 0.03 -0.01 0.03 -0.09 0.02 69 6 0.00 0.00 -0.01 0.01 -0.02 0.01 -0.01 0.03 0.00 70 6 0.00 -0.01 0.00 0.00 0.00 -0.03 0.01 0.00 0.05 71 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 72 6 -0.01 0.00 -0.01 0.03 0.03 0.03 -0.08 -0.06 -0.08 73 6 0.00 0.00 -0.01 0.03 0.00 0.03 -0.05 -0.07 -0.04 74 1 0.01 0.01 -0.01 0.05 -0.04 -0.05 -0.04 0.04 0.03 75 1 0.01 0.02 -0.04 0.00 0.00 -0.01 0.03 0.07 -0.03 76 1 -0.01 -0.01 -0.02 0.02 0.06 0.04 -0.06 -0.10 -0.12 77 1 0.01 0.00 0.00 -0.01 0.03 0.05 0.01 -0.12 -0.09 78 1 0.00 0.00 0.00 0.01 0.00 -0.04 -0.02 -0.01 0.08 79 8 0.00 0.01 0.00 -0.02 0.00 0.01 0.03 0.00 -0.03 80 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.01 81 1 -0.01 0.01 0.00 -0.02 0.01 0.01 0.03 0.00 -0.02 82 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.02 0.04 -0.01 83 1 -0.02 0.05 -0.02 -0.03 0.00 -0.01 0.04 0.03 0.01 84 8 -0.01 -0.04 0.01 -0.01 -0.02 0.01 0.03 0.03 -0.01 85 1 0.21 0.93 -0.03 0.10 0.38 -0.04 -0.12 -0.33 0.10 86 6 0.00 -0.01 0.00 -0.02 0.02 -0.01 0.00 0.03 0.04 87 8 0.00 0.01 0.00 0.01 0.00 -0.01 -0.03 -0.03 0.03 88 8 -0.01 0.00 0.00 0.00 0.00 0.01 0.03 0.02 -0.03 89 1 0.01 0.00 0.02 0.01 0.00 0.01 -0.04 0.02 -0.07 97 98 99 A A A Frequencies -- 736.7591 759.0252 769.3535 Red. masses -- 5.4396 2.7184 6.5012 Frc consts -- 1.7397 0.9227 2.2672 IR Inten -- 7.5169 106.6414 10.0035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.04 -0.32 0.15 2 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.04 0.08 0.07 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.03 4 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.11 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.02 6 1 0.00 0.01 0.00 0.00 0.00 0.00 0.11 0.00 0.10 7 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.06 -0.01 -0.10 8 1 0.00 0.02 -0.01 0.00 0.00 0.00 -0.04 0.57 -0.30 9 1 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 0.07 0.06 10 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 -0.08 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 12 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 0.01 -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 0.01 0.03 0.02 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.46 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.06 0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.07 0.07 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.06 0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.09 0.08 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.04 0.07 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.04 23 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 0.00 24 6 -0.01 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.01 25 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 26 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 27 6 0.02 0.02 -0.02 0.00 0.00 0.00 0.01 -0.02 0.00 28 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.05 -0.02 29 1 0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 30 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 31 1 0.04 0.04 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 32 1 -0.03 0.01 0.04 0.00 0.00 0.00 0.02 -0.01 -0.02 33 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 34 8 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 35 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 38 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.02 39 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 40 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 41 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 44 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 45 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 46 6 -0.01 -0.04 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 47 6 0.01 -0.02 0.04 0.00 0.00 -0.02 0.00 0.00 0.00 48 6 0.01 0.08 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 49 6 0.02 0.06 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 50 6 -0.02 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.01 51 1 0.00 -0.04 -0.02 0.00 -0.01 0.00 -0.02 -0.01 -0.01 52 1 -0.05 0.08 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 53 1 0.08 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 54 1 -0.03 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 55 1 0.00 -0.04 0.03 0.00 0.00 -0.02 0.00 0.00 0.00 56 8 0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 57 8 -0.04 -0.09 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 58 8 0.01 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 59 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.04 -0.05 0.07 0.00 0.01 -0.01 0.00 0.00 0.00 62 6 -0.03 -0.04 0.00 0.01 0.00 0.00 0.01 0.01 0.00 63 8 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.01 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 6 -0.07 0.03 -0.05 -0.02 -0.05 0.05 0.00 0.00 0.00 70 6 0.00 0.01 -0.03 0.03 0.10 0.23 0.00 0.00 0.00 71 6 0.02 -0.09 0.06 -0.13 0.01 0.08 0.00 0.00 0.00 72 6 0.16 0.12 0.15 0.00 0.02 -0.02 0.00 0.00 0.00 73 6 0.01 0.28 -0.05 -0.02 0.04 0.03 0.00 0.00 0.00 74 1 -0.21 0.13 0.20 -0.04 -0.08 0.04 0.00 0.00 0.00 75 1 -0.10 -0.27 0.14 -0.14 -0.04 0.04 0.00 0.00 0.00 76 1 0.09 0.01 0.22 0.05 0.05 -0.08 0.00 0.00 0.00 77 1 0.03 0.37 0.08 -0.07 0.13 0.13 0.00 0.00 0.00 78 1 0.03 0.03 -0.06 -0.06 0.14 0.29 0.00 0.00 0.00 79 8 -0.05 0.02 0.07 0.03 -0.06 -0.06 0.00 0.00 0.00 80 8 0.02 0.02 -0.02 0.04 0.03 -0.05 0.00 0.00 0.00 81 1 0.01 0.02 -0.02 0.17 0.22 -0.22 0.00 0.00 0.00 82 8 -0.06 -0.11 -0.04 -0.04 -0.12 -0.10 0.00 0.00 0.00 83 1 -0.03 -0.09 -0.03 0.20 0.10 -0.02 0.00 0.00 0.00 84 8 -0.03 -0.02 -0.01 0.04 0.00 -0.05 0.00 0.00 0.00 85 1 0.05 -0.15 -0.18 0.05 0.06 -0.05 0.00 0.01 0.00 86 6 0.14 -0.23 -0.08 0.01 0.02 0.00 0.00 0.00 0.00 87 8 0.07 0.12 -0.09 0.03 -0.04 -0.01 0.00 0.00 0.00 88 8 -0.14 -0.03 0.07 0.01 0.03 0.00 0.00 0.00 0.00 89 1 0.15 -0.10 0.27 -0.48 0.46 -0.21 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 778.4078 791.9641 803.6098 Red. masses -- 5.3028 6.0349 1.5365 Frc consts -- 1.8931 2.2301 0.5846 IR Inten -- 20.9540 35.0584 44.2183 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 -0.12 -0.02 -0.02 -0.02 0.00 0.00 0.00 2 6 0.10 -0.13 0.15 0.06 0.07 -0.07 0.00 0.00 0.00 3 6 -0.02 0.12 0.25 0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 -0.09 0.00 -0.06 -0.03 -0.01 -0.01 0.00 0.00 0.00 5 6 -0.04 -0.02 -0.08 -0.06 -0.03 0.00 0.00 0.00 0.00 6 1 -0.03 0.13 0.25 -0.02 -0.04 0.00 0.00 0.00 0.00 7 1 0.06 -0.07 -0.20 0.00 -0.01 -0.05 0.00 0.00 0.00 8 1 0.01 -0.21 0.20 -0.06 0.01 0.00 0.00 0.00 0.00 9 1 0.22 -0.17 0.08 0.05 0.07 -0.08 0.00 0.00 0.00 10 8 0.16 -0.07 -0.19 0.03 0.02 0.05 0.00 0.00 0.00 11 8 0.04 0.02 0.06 0.09 -0.05 0.01 0.00 0.00 0.00 12 8 -0.02 0.05 -0.07 0.00 -0.03 0.02 0.00 0.00 0.00 13 1 0.04 0.35 -0.34 0.01 -0.06 0.06 0.00 0.00 0.00 14 8 0.00 -0.03 0.01 0.00 0.02 0.00 0.00 0.00 0.00 15 1 0.02 -0.06 0.02 0.01 -0.02 0.00 0.00 0.00 0.00 16 6 -0.14 -0.03 0.06 0.01 0.03 -0.02 0.00 0.00 0.00 17 8 0.03 0.07 0.07 0.00 0.00 0.02 0.00 0.00 0.00 18 8 -0.12 0.09 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 19 6 0.10 -0.07 0.04 0.01 -0.01 0.00 0.00 0.00 0.00 20 1 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.09 -0.07 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 22 1 0.13 -0.11 0.04 0.02 -0.02 0.00 0.00 0.00 0.00 23 6 -0.04 0.05 0.00 -0.12 0.14 0.04 0.00 0.00 0.00 24 6 0.00 -0.01 0.01 -0.07 0.00 -0.08 0.00 0.00 0.00 25 6 0.01 -0.01 0.02 -0.14 0.10 -0.02 0.00 0.00 0.00 26 6 -0.06 -0.04 -0.04 -0.03 -0.07 0.03 0.00 0.00 0.00 27 6 -0.05 0.02 -0.05 -0.15 -0.02 0.17 0.00 0.00 0.00 28 1 -0.07 0.11 0.06 -0.08 0.28 0.06 0.00 -0.01 0.00 29 1 0.03 0.01 0.00 -0.20 0.27 0.12 0.01 -0.01 0.00 30 1 -0.10 -0.13 -0.03 0.05 -0.06 -0.05 0.00 0.00 0.00 31 1 0.01 -0.02 -0.04 -0.18 -0.07 0.13 0.00 0.00 0.00 32 1 -0.01 -0.01 0.00 0.07 -0.01 -0.02 0.00 0.00 0.00 33 8 0.00 -0.01 0.00 0.04 -0.10 -0.13 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.01 -0.01 0.13 0.00 0.00 0.00 35 8 0.01 0.02 0.00 0.06 0.06 0.02 0.00 0.00 0.00 36 1 -0.01 0.00 -0.03 -0.02 0.02 -0.09 0.00 0.00 0.00 37 8 0.01 0.00 0.00 0.05 -0.04 -0.06 0.00 0.00 0.00 38 1 -0.03 0.04 0.05 0.05 -0.05 -0.07 0.00 0.00 0.00 39 6 0.03 0.01 0.02 0.05 0.08 0.03 0.00 0.00 0.00 40 8 -0.02 0.00 0.01 -0.06 -0.01 0.04 0.00 0.00 0.00 41 8 0.01 0.00 -0.02 0.06 0.00 -0.07 0.00 0.00 0.00 42 6 -0.01 -0.01 -0.01 -0.02 -0.05 -0.02 0.00 0.00 0.00 43 1 0.00 -0.02 -0.02 0.00 -0.10 -0.08 0.00 0.00 0.00 44 1 0.00 -0.03 -0.03 -0.01 -0.10 -0.09 0.00 0.00 0.00 45 1 0.02 0.02 0.00 0.07 0.08 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.18 -0.05 -0.08 0.00 0.00 -0.01 47 6 0.00 0.00 0.00 -0.04 0.05 0.00 0.00 -0.01 0.02 48 6 0.00 0.00 0.00 -0.03 0.05 0.00 0.00 -0.01 0.00 49 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 50 6 0.00 0.00 0.00 0.12 -0.04 0.02 0.00 0.01 0.00 51 1 -0.01 -0.01 0.00 0.30 0.11 0.05 0.00 0.00 -0.01 52 1 0.00 0.00 0.00 0.01 0.06 0.04 -0.01 -0.01 -0.02 53 1 0.00 0.00 0.00 -0.04 0.03 -0.01 -0.01 0.01 0.00 54 1 0.00 0.00 0.00 0.03 -0.04 0.02 -0.01 0.00 0.00 55 1 0.00 0.00 0.00 -0.03 0.04 -0.01 0.01 0.01 0.03 56 8 0.00 0.00 0.00 -0.04 0.00 -0.01 0.00 0.01 0.00 57 8 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.00 -0.01 58 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 59 1 0.00 0.00 0.00 0.00 -0.02 0.06 0.00 0.00 -0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.06 -0.02 0.01 -0.01 0.00 0.01 62 6 0.01 0.01 0.00 -0.17 -0.16 0.03 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.01 0.05 -0.10 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.07 0.01 0.09 0.00 0.00 0.00 65 6 0.00 0.00 0.00 -0.01 0.04 0.01 0.00 0.00 0.00 66 1 0.00 -0.01 -0.01 -0.04 0.14 0.11 0.00 0.00 0.00 67 1 0.00 0.00 0.00 -0.02 0.04 0.09 0.00 0.00 0.00 68 1 0.00 0.01 0.00 0.05 -0.15 0.01 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.02 -0.02 0.01 0.00 -0.03 -0.02 70 6 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.03 0.06 0.01 71 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 0.03 0.06 72 6 0.00 0.00 0.00 0.02 0.01 0.02 0.02 0.00 0.01 73 6 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.01 -0.03 74 1 0.00 0.00 0.00 0.03 -0.04 -0.02 -0.06 -0.11 -0.03 75 1 0.00 0.00 0.00 -0.02 0.00 0.03 -0.15 0.01 0.15 76 1 0.00 0.00 0.00 0.02 0.03 0.03 0.03 0.02 -0.01 77 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 0.01 -0.03 78 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 0.04 0.00 79 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 -0.07 -0.02 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 81 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.05 0.04 -0.05 82 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 83 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.12 0.10 0.03 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 85 1 0.00 0.01 0.00 -0.01 -0.07 -0.01 0.03 0.02 -0.04 86 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.03 0.06 0.02 87 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.01 88 8 0.00 0.00 0.00 0.01 0.00 0.00 0.05 0.01 0.00 89 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.65 -0.63 0.20 103 104 105 A A A Frequencies -- 812.7846 817.2611 823.2556 Red. masses -- 5.2034 5.6378 3.5704 Frc consts -- 2.0253 2.2186 1.4257 IR Inten -- 7.1756 5.2203 9.4372 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 0.01 0.03 0.00 0.00 0.00 2 6 -0.08 -0.01 0.04 -0.04 -0.04 0.05 -0.01 0.00 0.00 3 6 -0.02 0.03 0.06 0.00 -0.01 -0.02 0.00 0.00 0.00 4 6 0.04 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.05 0.01 -0.01 0.04 0.02 0.01 0.01 0.00 0.00 6 1 0.03 0.02 0.10 0.01 0.01 -0.03 0.00 0.00 0.01 7 1 0.04 0.01 0.02 -0.03 0.00 0.04 0.00 0.00 0.00 8 1 0.05 -0.02 -0.01 0.04 0.00 0.00 0.01 0.00 0.00 9 1 -0.07 -0.03 -0.01 -0.01 -0.04 0.06 -0.01 0.00 0.00 10 8 -0.01 -0.05 -0.07 -0.03 0.00 -0.01 0.00 0.00 -0.01 11 8 -0.06 0.03 -0.06 -0.04 0.05 0.01 -0.01 0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 13 1 0.01 0.08 -0.08 -0.01 0.01 0.00 0.00 0.01 -0.01 14 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 16 6 -0.02 -0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 18 8 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 23 6 0.03 -0.10 0.01 0.20 0.01 0.03 0.01 -0.01 0.00 24 6 0.02 0.08 -0.10 -0.06 -0.10 0.01 0.01 0.00 0.00 25 6 -0.03 0.03 -0.02 0.01 -0.01 0.04 0.04 -0.02 -0.01 26 6 0.08 0.02 0.08 -0.07 -0.03 -0.05 0.00 0.00 0.00 27 6 0.04 -0.01 -0.02 0.11 -0.03 -0.13 0.01 0.00 -0.01 28 1 0.02 -0.17 -0.02 0.19 -0.15 -0.02 0.02 -0.03 -0.01 29 1 -0.14 0.01 0.08 0.04 0.00 0.02 0.05 -0.04 -0.03 30 1 0.09 0.10 0.09 -0.12 -0.11 -0.03 -0.02 0.00 0.02 31 1 -0.04 0.03 -0.04 0.17 -0.16 -0.20 0.00 -0.01 -0.01 32 1 0.04 0.03 -0.12 -0.13 -0.17 -0.05 0.01 -0.01 0.00 33 8 0.02 0.06 0.05 -0.10 -0.03 0.08 0.00 0.01 0.01 34 8 -0.02 -0.02 -0.02 0.01 0.02 -0.01 -0.02 0.00 0.00 35 8 -0.02 -0.05 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 36 1 -0.02 0.00 0.01 -0.02 0.01 -0.03 0.01 0.03 0.03 37 8 -0.03 0.03 0.02 0.01 0.02 0.01 -0.01 0.01 0.01 38 1 0.04 -0.06 -0.09 -0.04 0.08 0.08 -0.01 0.01 0.01 39 6 -0.04 -0.10 -0.02 -0.05 0.27 -0.11 -0.01 0.01 -0.01 40 8 0.09 0.02 -0.07 -0.17 -0.06 0.19 0.00 0.00 0.00 41 8 -0.08 0.01 0.08 0.17 -0.06 -0.12 0.00 0.00 0.00 42 6 0.02 0.03 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 43 1 -0.01 0.12 0.10 0.02 -0.20 -0.18 0.00 0.00 0.00 44 1 0.00 0.11 0.11 0.02 -0.14 -0.17 0.00 0.00 0.00 45 1 -0.10 -0.15 -0.03 0.21 0.35 0.07 0.00 0.01 0.00 46 6 0.03 -0.08 0.01 0.00 -0.04 0.01 -0.01 0.00 -0.07 47 6 -0.11 0.06 -0.09 -0.05 0.03 -0.05 0.01 -0.06 0.18 48 6 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.02 -0.10 -0.01 49 6 0.07 0.03 0.04 0.03 0.01 0.02 0.00 0.05 0.00 50 6 0.09 -0.07 0.20 0.03 -0.03 0.08 -0.03 0.07 -0.06 51 1 -0.02 -0.12 -0.05 -0.04 -0.07 -0.03 0.00 -0.01 -0.05 52 1 0.01 0.00 0.04 0.00 0.01 0.02 -0.03 -0.13 -0.14 53 1 0.04 0.17 -0.04 0.03 0.05 -0.02 -0.08 0.10 0.03 54 1 0.20 -0.15 0.19 0.08 -0.04 0.08 -0.10 0.08 -0.06 55 1 -0.17 0.06 -0.09 -0.08 0.02 -0.05 0.12 0.08 0.26 56 8 -0.05 0.03 -0.06 -0.01 0.01 -0.03 0.00 0.07 0.03 57 8 -0.05 -0.01 -0.06 -0.02 0.00 -0.02 -0.04 -0.01 -0.05 58 8 -0.01 0.01 0.04 0.00 0.00 0.02 0.02 0.01 -0.08 59 1 -0.03 -0.04 0.04 -0.01 -0.02 0.02 0.04 0.05 -0.13 60 8 0.02 0.04 -0.07 0.01 0.02 -0.03 -0.02 -0.02 0.03 61 1 0.02 -0.02 0.00 0.00 0.00 0.00 -0.06 -0.05 0.07 62 6 -0.01 -0.13 0.00 0.01 -0.04 -0.01 -0.04 -0.04 0.01 63 8 -0.04 0.05 -0.12 -0.02 0.02 -0.04 0.00 0.01 -0.02 64 8 0.04 -0.01 0.12 0.01 0.00 0.05 0.02 -0.01 0.02 65 6 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 66 1 -0.03 0.14 0.12 -0.01 0.05 0.04 -0.01 0.04 0.03 67 1 -0.02 0.07 0.11 -0.01 0.03 0.04 -0.01 0.01 0.02 68 1 0.09 -0.19 0.00 0.04 -0.07 0.00 0.01 -0.03 0.00 69 6 0.06 -0.05 0.04 0.03 -0.02 0.02 0.04 -0.09 -0.03 70 6 -0.05 0.02 -0.09 -0.02 0.01 -0.04 -0.03 0.01 -0.11 71 6 -0.04 0.02 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 72 6 0.05 0.02 0.05 0.02 0.01 0.02 0.06 0.03 0.07 73 6 0.00 -0.01 0.05 -0.01 -0.01 0.03 0.11 0.05 -0.13 74 1 0.10 -0.11 -0.06 0.04 -0.04 -0.02 -0.01 -0.19 -0.08 75 1 -0.09 0.02 0.12 -0.04 0.01 0.06 -0.06 -0.03 0.11 76 1 0.06 0.07 0.06 0.02 0.03 0.02 0.02 0.04 0.13 77 1 -0.10 0.03 0.07 -0.05 0.01 0.03 0.12 0.02 -0.19 78 1 0.01 -0.02 -0.12 0.00 -0.01 -0.05 0.05 0.02 -0.17 79 8 0.06 0.00 0.00 0.03 0.00 0.00 -0.05 -0.10 0.06 80 8 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.04 -0.01 81 1 -0.05 -0.05 0.06 -0.03 -0.03 0.03 -0.05 -0.02 0.06 82 8 0.01 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.02 83 1 0.01 0.02 0.02 0.01 0.01 0.01 -0.04 -0.03 0.01 84 8 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.05 0.02 0.04 85 1 0.04 -0.01 -0.08 0.02 -0.01 -0.04 -0.02 -0.07 -0.03 86 6 -0.04 0.04 -0.03 -0.02 0.01 -0.01 -0.01 0.08 0.06 87 8 0.02 -0.01 0.00 0.01 0.00 0.00 -0.04 -0.07 0.07 88 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.06 0.06 -0.02 89 1 -0.13 0.12 -0.02 -0.05 0.05 0.00 -0.43 0.39 -0.26 106 107 108 A A A Frequencies -- 832.5032 843.1730 854.9763 Red. masses -- 4.2110 4.0036 3.4238 Frc consts -- 1.7195 1.6770 1.4746 IR Inten -- 18.4598 113.2981 7.8750 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.02 0.01 -0.03 0.00 0.02 -0.06 2 6 -0.13 0.06 0.01 -0.12 0.11 -0.03 -0.02 0.05 -0.02 3 6 -0.04 0.04 0.09 -0.04 0.04 0.08 -0.02 0.01 0.01 4 6 0.05 0.00 0.02 0.04 -0.01 0.02 0.01 -0.01 0.01 5 6 0.08 0.00 -0.02 0.07 -0.04 -0.02 0.02 -0.10 0.02 6 1 0.04 0.00 0.17 0.03 -0.02 0.18 0.00 -0.01 0.04 7 1 0.06 0.03 0.03 0.06 0.04 0.03 -0.01 0.04 0.04 8 1 0.07 0.04 -0.08 0.05 0.17 -0.15 -0.03 0.55 -0.31 9 1 -0.13 0.01 -0.10 -0.15 0.05 -0.16 -0.05 0.04 -0.05 10 8 -0.01 -0.07 -0.08 0.00 -0.07 -0.07 0.01 -0.01 -0.02 11 8 -0.06 0.04 -0.07 -0.03 0.02 -0.06 0.00 -0.01 0.00 12 8 0.01 -0.03 0.02 0.01 -0.05 0.04 0.01 -0.02 0.01 13 1 0.01 0.08 -0.08 0.02 0.05 -0.06 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 15 1 -0.02 0.05 0.00 -0.02 0.06 0.00 -0.01 0.05 -0.01 16 6 -0.03 -0.03 0.02 -0.03 -0.04 0.02 -0.03 -0.05 0.02 17 8 0.00 0.01 0.00 0.00 0.02 0.01 0.00 0.02 0.02 18 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 19 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 20 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 22 1 0.00 -0.01 0.00 0.02 -0.02 0.00 0.04 -0.04 0.00 23 6 0.10 -0.07 0.04 0.04 -0.03 0.02 0.00 0.00 0.00 24 6 0.02 0.02 -0.09 0.00 0.00 -0.02 0.01 -0.01 0.04 25 6 0.01 0.02 -0.06 -0.04 0.03 -0.05 0.05 -0.03 -0.01 26 6 0.05 0.00 0.08 0.04 0.01 0.05 0.00 0.01 -0.02 27 6 0.02 -0.05 0.03 -0.02 -0.04 0.09 -0.01 0.00 0.02 28 1 0.13 -0.17 -0.05 0.10 -0.07 -0.06 0.02 0.00 -0.02 29 1 -0.06 0.03 0.01 -0.05 0.07 -0.01 0.10 -0.07 -0.07 30 1 0.09 0.11 0.08 0.12 0.13 0.02 -0.01 0.01 -0.01 31 1 -0.09 -0.08 -0.05 -0.11 -0.05 0.03 0.00 0.01 0.04 32 1 0.10 -0.07 -0.09 0.08 -0.03 0.00 0.00 0.02 0.05 33 8 -0.01 0.01 0.01 0.00 -0.01 -0.04 0.01 0.00 -0.02 34 8 -0.04 -0.01 0.05 0.02 0.00 0.05 -0.03 0.01 0.00 35 8 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 36 1 0.02 0.05 0.06 0.04 -0.01 0.04 0.00 0.06 0.02 37 8 -0.03 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.01 38 1 0.04 -0.07 -0.08 0.05 -0.08 -0.08 -0.02 0.00 0.03 39 6 -0.05 0.05 -0.05 -0.01 0.04 -0.02 0.00 0.00 0.00 40 8 -0.01 -0.01 0.02 -0.02 -0.01 0.02 -0.01 0.00 0.00 41 8 0.02 -0.01 0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 42 6 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 43 1 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 -0.01 -0.01 44 1 0.01 0.01 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.01 45 1 0.01 0.04 0.01 0.02 0.05 0.01 0.01 0.01 0.00 46 6 0.09 0.02 -0.04 0.04 0.03 -0.03 -0.03 0.01 0.02 47 6 0.07 0.03 0.07 -0.01 -0.04 0.00 0.04 0.00 0.00 48 6 -0.01 -0.05 -0.01 -0.01 0.15 0.03 0.05 -0.11 0.00 49 6 -0.08 -0.03 -0.05 0.01 -0.02 0.00 0.00 0.00 -0.02 50 6 0.02 0.04 -0.02 -0.03 -0.06 -0.06 -0.05 0.14 -0.13 51 1 0.15 0.10 0.03 0.09 0.09 0.03 -0.01 0.01 0.04 52 1 0.03 -0.06 -0.03 -0.04 0.16 0.06 0.12 -0.12 -0.03 53 1 -0.16 0.01 -0.02 0.14 -0.18 0.02 -0.05 -0.02 0.03 54 1 -0.05 0.11 -0.01 -0.11 -0.11 -0.07 -0.09 0.31 -0.11 55 1 0.13 0.10 0.11 -0.03 -0.17 -0.08 0.08 0.05 0.03 56 8 -0.04 0.02 0.01 0.05 -0.09 0.02 0.01 0.05 0.04 57 8 0.07 0.00 0.03 -0.04 0.00 0.00 0.01 0.00 -0.02 58 8 0.01 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.01 -0.01 59 1 0.01 0.02 -0.05 0.00 -0.02 0.10 0.02 0.06 -0.12 60 8 -0.01 -0.01 0.03 0.00 0.00 0.00 -0.03 -0.04 0.07 61 1 0.03 0.04 -0.04 0.03 0.01 -0.02 -0.04 -0.02 0.06 62 6 -0.08 -0.05 0.02 -0.03 0.10 -0.01 0.02 -0.06 0.01 63 8 0.01 0.02 -0.03 0.05 -0.05 0.12 -0.04 0.04 -0.09 64 8 0.03 0.00 0.02 -0.04 0.03 -0.12 0.03 -0.02 0.08 65 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 66 1 -0.01 0.03 0.03 0.02 -0.11 -0.11 -0.01 0.06 0.07 67 1 0.00 0.00 0.02 0.01 -0.05 -0.10 0.00 0.02 0.07 68 1 0.01 -0.05 0.00 -0.10 0.23 0.02 0.07 -0.17 -0.02 69 6 -0.05 0.06 -0.05 0.01 -0.03 0.02 0.00 0.01 0.10 70 6 0.08 -0.04 0.16 -0.06 0.03 -0.12 -0.04 0.02 -0.05 71 6 0.09 -0.03 -0.03 -0.07 0.02 0.03 -0.04 0.00 0.02 72 6 -0.06 0.00 -0.06 0.03 -0.01 0.04 -0.03 -0.04 -0.01 73 6 0.04 -0.01 -0.03 -0.04 0.02 0.00 -0.10 -0.01 0.09 74 1 -0.02 0.15 0.02 -0.05 -0.10 0.02 0.00 0.02 0.10 75 1 0.17 -0.03 -0.24 -0.13 0.02 0.20 -0.06 0.02 0.12 76 1 -0.06 0.00 -0.06 0.03 -0.05 0.02 -0.01 -0.10 -0.05 77 1 0.14 -0.05 -0.05 -0.08 0.04 0.01 -0.19 0.05 0.13 78 1 -0.03 0.04 0.22 0.03 -0.03 -0.17 0.00 -0.03 -0.06 79 8 -0.12 0.02 -0.01 0.09 -0.03 0.01 0.10 0.03 -0.02 80 8 -0.03 0.01 0.00 0.02 0.00 0.00 0.01 -0.02 0.01 81 1 0.10 0.10 -0.11 -0.07 -0.07 0.08 -0.04 -0.05 0.05 82 8 -0.01 -0.02 -0.04 0.01 0.02 0.03 0.01 0.03 0.02 83 1 -0.03 -0.07 -0.04 0.03 0.07 0.03 0.04 0.06 0.03 84 8 0.00 0.00 0.02 0.00 0.00 -0.01 0.03 -0.01 -0.04 85 1 -0.08 -0.09 0.12 0.06 0.11 -0.07 0.01 -0.04 -0.02 86 6 0.04 -0.04 0.03 -0.02 0.02 -0.01 -0.04 0.00 -0.06 87 8 -0.03 0.02 0.01 0.01 -0.02 0.00 0.06 0.02 -0.06 88 8 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 -0.04 0.02 89 1 0.23 -0.21 0.05 -0.18 0.17 -0.05 0.00 0.01 0.08 109 110 111 A A A Frequencies -- 856.8729 871.3574 882.0565 Red. masses -- 1.9067 3.9773 3.8670 Frc consts -- 0.8248 1.7792 1.7726 IR Inten -- 4.3374 10.4794 32.2087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.08 -0.02 0.02 0.00 0.00 0.00 0.00 2 6 0.01 0.02 0.00 0.09 -0.17 0.10 0.00 -0.01 0.01 3 6 0.00 0.00 -0.01 0.04 -0.05 -0.07 0.00 0.00 0.00 4 6 -0.01 -0.02 0.00 -0.03 0.00 -0.03 0.00 0.00 0.00 5 6 0.01 -0.15 0.05 -0.03 -0.06 0.06 0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 0.00 0.04 -0.17 0.00 0.00 -0.01 7 1 -0.04 0.05 0.05 -0.10 0.00 0.02 -0.01 0.00 0.00 8 1 -0.06 0.79 -0.43 -0.06 0.41 -0.16 0.00 0.01 0.00 9 1 -0.01 0.03 0.02 0.18 -0.09 0.27 0.01 0.00 0.01 10 8 0.01 0.01 0.00 -0.01 0.07 0.04 0.00 0.00 0.00 11 8 0.01 -0.01 0.02 -0.01 0.02 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.02 0.08 -0.06 0.00 0.00 0.00 13 1 0.00 -0.02 0.02 -0.02 0.00 0.02 0.00 0.00 0.00 14 8 0.00 0.04 0.01 0.00 0.01 0.01 0.00 0.00 0.00 15 1 -0.02 0.06 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.03 -0.06 0.02 0.01 -0.02 0.00 0.00 0.00 0.00 17 8 0.00 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.01 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 19 6 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 20 1 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 21 1 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 22 1 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 0.01 -0.01 0.03 0.00 0.03 -0.01 0.00 -0.01 24 6 -0.01 -0.01 0.02 0.01 0.03 -0.14 0.00 0.00 -0.01 25 6 -0.02 0.01 0.02 0.06 -0.03 -0.02 -0.04 0.02 0.00 26 6 -0.01 0.01 -0.02 0.00 -0.04 0.04 0.00 0.00 0.01 27 6 0.01 0.01 -0.01 0.03 0.02 -0.11 0.00 0.00 -0.01 28 1 -0.02 0.03 0.01 -0.03 -0.02 0.08 -0.01 0.01 0.00 29 1 -0.01 0.01 0.01 -0.04 -0.01 0.09 -0.05 0.04 0.03 30 1 -0.01 -0.01 -0.03 -0.11 -0.13 0.11 0.02 0.01 0.00 31 1 0.04 0.01 0.01 0.03 -0.04 -0.15 0.01 -0.02 -0.02 32 1 -0.04 0.02 0.02 0.08 -0.10 -0.17 0.00 -0.02 -0.02 33 8 0.00 0.00 0.00 -0.01 0.02 0.07 0.00 0.00 0.01 34 8 0.03 0.00 -0.02 -0.09 0.01 0.06 0.03 -0.01 0.00 35 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 36 1 -0.01 -0.03 -0.03 0.02 0.04 0.06 0.00 -0.04 -0.01 37 8 0.01 -0.01 -0.01 -0.03 0.03 0.03 0.00 0.00 0.00 38 1 -0.01 0.00 0.02 -0.03 0.04 0.02 0.01 -0.01 -0.02 39 6 0.01 0.00 0.01 -0.04 -0.01 -0.02 0.01 0.00 0.00 40 8 0.00 0.00 0.00 0.04 0.01 -0.02 0.00 0.00 0.00 41 8 0.00 0.00 0.00 -0.03 -0.01 0.03 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.01 0.03 0.03 0.00 0.00 0.00 44 1 0.00 -0.01 0.00 0.00 0.03 0.03 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.04 -0.07 -0.02 0.01 0.01 0.00 46 6 -0.03 -0.02 0.01 0.19 0.05 -0.07 -0.03 -0.06 -0.13 47 6 -0.02 0.00 -0.01 0.02 0.02 0.05 0.05 -0.05 0.13 48 6 -0.02 0.01 -0.01 0.01 0.07 0.02 -0.05 -0.10 -0.03 49 6 0.02 0.02 0.02 -0.06 -0.07 -0.05 0.02 0.12 0.06 50 6 0.02 -0.05 0.06 -0.01 0.00 0.01 0.02 -0.09 0.06 51 1 -0.07 -0.05 -0.03 0.29 0.18 0.04 -0.03 -0.20 -0.13 52 1 -0.05 0.01 0.00 0.08 0.08 0.05 -0.27 -0.14 -0.18 53 1 0.01 0.06 -0.01 -0.03 -0.14 -0.03 -0.08 0.27 0.02 54 1 0.08 -0.12 0.05 -0.12 0.04 0.02 -0.03 -0.34 0.03 55 1 -0.04 0.00 -0.01 0.06 -0.02 0.03 0.21 0.08 0.21 56 8 -0.01 0.00 -0.02 -0.01 -0.07 0.01 -0.03 0.08 0.06 57 8 -0.01 0.00 0.00 0.02 -0.01 0.01 0.02 0.02 -0.06 58 8 0.00 0.00 0.01 0.00 -0.01 -0.02 0.02 0.01 -0.06 59 1 -0.01 -0.03 0.03 0.01 0.01 0.02 0.03 0.03 -0.03 60 8 0.01 0.02 -0.03 0.00 0.00 0.01 0.02 0.02 -0.06 61 1 0.00 -0.01 0.00 0.08 0.07 -0.10 -0.08 -0.07 0.07 62 6 0.02 0.01 -0.01 -0.13 -0.01 0.02 -0.05 0.00 -0.03 63 8 0.00 -0.01 0.01 0.04 -0.01 0.03 0.06 -0.07 0.10 64 8 -0.01 0.00 -0.01 0.02 0.02 -0.04 -0.01 0.02 -0.06 65 6 0.00 0.01 0.00 0.00 0.01 0.01 -0.03 0.08 0.05 66 1 0.00 -0.01 -0.01 0.00 -0.02 -0.03 -0.01 -0.01 -0.05 67 1 0.00 0.00 -0.01 0.00 -0.03 -0.04 -0.02 0.02 -0.05 68 1 -0.01 0.03 0.00 -0.04 0.07 0.01 -0.09 0.23 0.05 69 6 0.00 0.00 -0.05 -0.02 0.01 0.03 0.07 -0.02 0.16 70 6 0.02 -0.01 0.04 -0.02 0.01 -0.04 -0.01 0.01 0.02 71 6 0.02 0.00 -0.01 -0.02 0.00 0.02 0.06 -0.04 0.00 72 6 0.01 0.02 0.01 -0.01 -0.02 -0.01 -0.05 -0.02 -0.05 73 6 0.05 0.00 -0.04 -0.03 0.02 0.00 -0.04 0.02 0.06 74 1 0.02 0.00 -0.05 -0.05 -0.01 0.05 0.17 0.01 0.09 75 1 0.04 -0.01 -0.08 -0.04 0.00 0.08 0.06 -0.05 -0.02 76 1 0.00 0.06 0.02 -0.01 -0.07 -0.02 -0.06 -0.12 -0.06 77 1 0.09 -0.03 -0.06 -0.04 0.03 0.02 -0.16 0.11 0.13 78 1 0.00 0.02 0.05 0.01 -0.01 -0.06 -0.06 0.05 0.05 79 8 -0.05 -0.01 0.01 0.04 -0.01 0.00 -0.01 0.04 -0.02 80 8 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 81 1 0.03 0.03 -0.03 -0.03 -0.03 0.03 0.00 0.02 -0.02 82 8 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 -0.01 83 1 -0.02 -0.04 -0.02 0.02 0.04 0.01 -0.02 -0.03 -0.02 84 8 -0.01 0.00 0.02 0.01 0.00 -0.01 0.02 -0.01 -0.01 85 1 -0.01 0.00 0.01 0.00 0.02 0.00 -0.06 -0.12 0.07 86 6 0.02 0.00 0.03 -0.01 0.00 -0.01 -0.10 0.04 -0.08 87 8 -0.03 -0.01 0.03 0.01 0.00 -0.02 0.07 0.02 -0.07 88 8 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.06 0.02 89 1 0.02 -0.03 -0.03 -0.05 0.05 0.00 0.11 -0.09 0.11 112 113 114 A A A Frequencies -- 894.0797 894.7563 910.3965 Red. masses -- 3.5524 3.5043 3.9451 Frc consts -- 1.6731 1.6529 1.9265 IR Inten -- 6.1135 42.1094 42.5425 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 -0.01 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.09 -0.03 3 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.01 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 5 6 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.01 6 1 -0.02 0.01 0.00 -0.01 0.00 0.00 0.06 -0.02 0.05 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.04 0.07 9 1 0.01 -0.01 0.01 0.01 0.00 0.00 -0.09 0.05 -0.10 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.02 11 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.02 -0.02 0.03 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 13 1 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.04 0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 6 0.11 -0.05 0.11 0.11 -0.05 0.12 -0.01 0.03 -0.02 24 6 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.01 -0.01 0.02 25 6 0.05 -0.07 0.06 -0.01 -0.04 0.09 -0.01 -0.01 0.03 26 6 -0.08 -0.02 -0.09 -0.09 -0.02 -0.10 -0.01 0.01 -0.03 27 6 -0.03 0.09 0.07 -0.03 0.10 0.07 0.02 0.01 -0.03 28 1 0.21 -0.12 -0.04 0.22 -0.12 -0.04 -0.04 0.05 0.02 29 1 0.09 -0.07 0.02 0.01 -0.02 0.07 0.01 -0.01 0.01 30 1 -0.17 -0.19 -0.05 -0.16 -0.20 -0.09 -0.02 -0.01 -0.03 31 1 -0.09 0.35 0.20 -0.08 0.38 0.23 0.10 -0.01 0.00 32 1 -0.02 0.16 0.06 -0.03 0.18 0.07 -0.06 0.01 0.01 33 8 0.01 0.00 -0.09 0.01 -0.01 -0.10 0.00 0.00 0.02 34 8 -0.03 0.02 0.02 0.02 -0.01 -0.01 0.01 -0.02 -0.04 35 8 0.00 0.02 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 36 1 -0.02 -0.01 -0.04 -0.04 -0.08 -0.10 -0.01 -0.04 -0.03 37 8 0.02 -0.03 -0.01 0.03 -0.04 -0.03 0.01 0.00 0.00 38 1 -0.06 0.07 0.11 -0.05 0.07 0.10 -0.01 0.02 0.03 39 6 -0.09 0.04 -0.05 -0.10 0.05 -0.05 0.01 -0.01 0.01 40 8 0.06 0.00 -0.02 0.07 0.01 -0.03 0.00 0.00 -0.01 41 8 -0.02 -0.02 0.04 -0.02 -0.03 0.04 -0.01 0.00 0.00 42 6 0.00 -0.03 -0.02 0.00 -0.03 -0.02 0.00 -0.01 0.00 43 1 -0.02 0.01 0.02 -0.03 0.01 0.02 0.00 0.00 0.00 44 1 -0.01 0.03 0.04 -0.01 0.03 0.04 0.00 0.00 0.00 45 1 -0.06 -0.10 -0.04 -0.07 -0.11 -0.04 -0.01 -0.01 0.00 46 6 0.04 0.02 -0.01 -0.01 -0.03 -0.01 0.00 0.01 0.08 47 6 -0.10 -0.03 -0.02 0.09 0.04 0.03 0.01 0.08 0.10 48 6 0.03 0.05 0.02 -0.03 -0.04 -0.01 0.01 0.07 0.03 49 6 0.06 -0.03 0.01 -0.05 0.02 -0.02 -0.10 -0.06 -0.08 50 6 -0.04 0.02 -0.05 0.04 -0.03 0.08 0.05 0.02 0.10 51 1 0.07 0.06 0.03 -0.04 -0.08 -0.04 -0.08 0.07 0.00 52 1 0.08 0.06 0.04 -0.06 -0.05 -0.03 0.13 0.09 0.08 53 1 0.15 -0.14 0.02 -0.15 0.15 -0.04 -0.15 0.00 -0.08 54 1 -0.11 0.05 -0.04 0.10 -0.07 0.08 0.22 0.15 0.12 55 1 -0.14 -0.14 -0.08 0.13 0.14 0.09 0.02 0.16 0.16 56 8 0.05 -0.03 0.02 -0.05 0.02 -0.02 0.00 -0.10 -0.13 57 8 -0.08 0.02 -0.06 0.08 -0.02 0.05 0.04 -0.01 0.07 58 8 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.03 59 1 -0.01 -0.03 0.01 0.01 0.03 -0.01 0.01 0.02 0.00 60 8 -0.01 0.00 0.01 0.01 0.01 -0.02 0.00 0.00 0.02 61 1 0.00 -0.01 0.02 0.01 0.02 -0.03 0.11 0.07 -0.10 62 6 -0.02 0.00 0.01 0.00 0.00 -0.01 0.02 0.03 0.02 63 8 0.00 0.01 -0.01 0.01 -0.02 0.02 -0.02 0.03 -0.03 64 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 65 6 0.00 -0.01 0.00 -0.01 0.02 0.01 0.02 -0.05 -0.02 66 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 0.00 67 1 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.03 0.00 68 1 0.01 -0.02 -0.01 -0.01 0.05 0.01 0.03 -0.07 -0.02 69 6 0.14 -0.09 0.06 -0.12 0.08 -0.04 0.10 -0.05 0.07 70 6 0.00 0.00 0.07 -0.01 0.00 -0.06 -0.06 0.06 -0.06 71 6 0.09 -0.02 -0.03 -0.08 0.02 0.02 0.08 -0.09 0.08 72 6 0.02 0.05 0.00 -0.02 -0.05 0.00 -0.09 -0.05 -0.14 73 6 0.03 0.01 0.01 -0.03 0.00 0.00 0.02 0.15 -0.08 74 1 0.32 -0.06 -0.09 -0.27 0.06 0.09 0.05 -0.11 0.06 75 1 0.12 -0.05 -0.14 -0.10 0.04 0.13 0.02 -0.15 0.17 76 1 0.00 0.07 0.04 0.00 -0.07 -0.04 -0.18 -0.37 -0.09 77 1 -0.09 0.09 0.07 0.07 -0.07 -0.05 0.05 0.31 0.14 78 1 -0.08 0.08 0.11 0.07 -0.07 -0.10 -0.08 0.09 -0.05 79 8 -0.07 0.05 -0.01 0.06 -0.04 0.01 -0.03 -0.04 0.03 80 8 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 81 1 0.03 0.07 -0.05 -0.03 -0.06 0.04 -0.03 0.00 0.02 82 8 -0.02 -0.03 -0.03 0.02 0.03 0.02 -0.02 0.01 -0.02 83 1 -0.09 -0.11 -0.05 0.08 0.10 0.04 -0.01 0.03 -0.02 84 8 -0.02 -0.01 0.02 0.02 0.01 -0.02 0.00 0.01 0.01 85 1 0.00 0.03 0.01 0.00 -0.04 0.00 -0.13 -0.02 0.21 86 6 -0.08 0.07 -0.04 0.07 -0.06 0.03 -0.07 0.05 -0.03 87 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.02 88 8 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.00 -0.02 0.01 89 1 0.13 -0.12 0.06 -0.11 0.10 -0.05 -0.01 0.01 0.02 115 116 117 A A A Frequencies -- 915.4344 921.1144 935.2815 Red. masses -- 3.8220 4.1120 3.3861 Frc consts -- 1.8871 2.0555 1.7452 IR Inten -- 78.0936 18.2623 18.9772 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.00 0.06 0.05 0.00 0.00 0.00 2 6 -0.10 0.24 0.03 -0.01 -0.06 0.17 0.00 -0.01 0.01 3 6 0.15 -0.02 -0.08 0.15 -0.07 -0.07 0.00 0.00 0.00 4 6 -0.08 -0.03 -0.08 -0.08 -0.01 -0.12 0.00 0.00 0.00 5 6 -0.10 0.05 0.12 -0.09 0.02 0.15 0.01 0.00 0.00 6 1 0.49 -0.04 0.12 0.44 0.04 -0.02 0.00 0.00 0.00 7 1 -0.08 -0.04 -0.08 -0.12 -0.05 -0.10 -0.01 0.00 0.00 8 1 -0.04 0.04 0.38 -0.06 0.23 0.24 0.00 0.01 -0.01 9 1 -0.21 0.15 -0.16 0.14 -0.04 0.24 0.02 0.00 0.02 10 8 0.07 -0.12 -0.08 0.03 -0.03 -0.04 -0.01 0.00 0.00 11 8 0.06 -0.05 0.06 -0.03 0.05 -0.09 0.00 0.00 -0.01 12 8 -0.01 -0.04 0.04 -0.03 0.08 -0.05 0.00 0.00 0.00 13 1 -0.02 -0.19 0.17 -0.02 -0.06 0.09 0.00 0.00 0.00 14 8 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 15 1 0.06 -0.13 0.01 0.03 -0.07 0.02 0.00 0.00 0.00 16 6 -0.02 -0.03 0.04 0.00 -0.02 0.05 0.00 0.00 0.00 17 8 0.00 -0.01 -0.02 0.01 -0.03 -0.03 0.00 0.00 0.00 18 8 -0.01 0.02 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 19 6 -0.01 0.00 0.00 -0.03 0.02 -0.01 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 0.01 0.00 0.02 0.00 0.00 0.00 21 1 0.00 0.01 0.01 -0.02 0.03 0.01 0.00 0.00 0.00 22 1 -0.02 0.03 0.00 -0.06 0.05 -0.01 0.00 0.00 0.00 23 6 0.01 0.05 -0.01 0.03 -0.07 0.06 0.00 0.01 0.00 24 6 -0.03 -0.01 -0.01 0.05 0.02 -0.01 0.01 -0.01 0.00 25 6 0.06 -0.05 0.03 -0.10 0.08 -0.06 -0.04 0.02 0.00 26 6 -0.03 0.00 -0.06 0.03 -0.03 0.08 0.00 0.00 0.01 27 6 0.03 0.04 -0.09 -0.08 -0.02 0.07 0.00 -0.01 0.00 28 1 -0.03 0.08 0.05 0.10 -0.11 -0.04 0.00 0.01 0.00 29 1 0.07 -0.07 0.01 -0.14 0.13 0.00 -0.04 0.04 0.01 30 1 -0.11 -0.10 -0.01 0.14 0.08 0.01 0.03 0.02 -0.01 31 1 0.18 -0.02 -0.05 -0.29 0.04 0.00 0.00 -0.03 -0.01 32 1 -0.08 0.00 -0.03 0.17 -0.02 0.03 0.01 -0.01 0.00 33 8 0.00 0.01 0.05 -0.01 -0.02 -0.08 0.00 0.00 0.00 34 8 -0.05 0.01 -0.01 0.09 -0.02 0.03 0.03 -0.03 -0.02 35 8 -0.01 0.00 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 36 1 -0.01 0.01 0.01 0.01 -0.02 -0.01 0.00 -0.04 -0.01 37 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 38 1 -0.05 0.01 0.08 0.07 -0.11 -0.12 0.01 -0.01 -0.02 39 6 -0.02 0.00 0.01 -0.01 0.02 -0.03 0.00 0.00 0.00 40 8 0.03 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 0.00 41 8 -0.02 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.02 -0.01 0.00 0.02 0.01 0.00 -0.01 0.00 43 1 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 44 1 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 45 1 -0.03 -0.06 -0.02 0.02 0.04 0.01 -0.01 -0.01 0.00 46 6 0.07 0.01 -0.05 -0.12 -0.02 0.05 -0.05 -0.12 0.04 47 6 -0.01 -0.01 -0.01 0.01 -0.01 -0.02 -0.06 0.09 0.13 48 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 0.02 0.06 49 6 0.01 0.00 0.01 0.02 0.02 0.00 -0.05 -0.02 -0.09 50 6 -0.02 -0.01 0.02 0.02 0.02 -0.07 0.07 0.12 0.03 51 1 0.10 0.01 -0.01 -0.15 -0.04 0.02 -0.14 -0.26 -0.06 52 1 0.00 -0.01 -0.01 -0.03 -0.01 -0.01 0.25 0.04 0.09 53 1 0.02 -0.01 0.00 0.01 0.00 0.02 -0.14 0.06 -0.07 54 1 -0.07 -0.05 0.02 0.04 0.07 -0.06 0.26 0.44 0.07 55 1 0.01 -0.02 -0.02 -0.02 -0.01 -0.02 0.05 0.19 0.20 56 8 -0.01 0.00 0.03 0.01 0.01 -0.01 0.04 -0.10 -0.10 57 8 -0.01 0.00 -0.03 0.00 0.00 0.02 -0.04 0.00 -0.08 58 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.06 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.13 60 8 0.00 0.01 -0.02 -0.01 -0.01 0.02 -0.02 -0.02 0.08 61 1 0.00 0.01 -0.01 -0.02 -0.03 0.05 0.06 0.01 0.02 62 6 -0.05 -0.02 0.00 0.08 0.02 -0.01 -0.03 0.01 -0.04 63 8 0.02 -0.01 0.01 -0.02 0.01 -0.01 0.04 -0.06 0.04 64 8 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.02 0.04 -0.05 65 6 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.02 0.07 0.03 66 1 0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.03 67 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 0.01 -0.03 68 1 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.06 0.15 0.04 69 6 -0.03 0.01 -0.01 0.02 -0.01 0.00 -0.02 0.00 0.03 70 6 0.02 -0.02 0.02 -0.01 0.01 -0.01 0.04 -0.04 0.05 71 6 -0.03 0.03 -0.02 0.02 -0.02 0.02 -0.04 0.06 -0.06 72 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.08 0.03 0.09 73 6 -0.01 -0.04 0.02 0.01 0.03 -0.02 -0.03 -0.09 0.02 74 1 -0.01 0.03 -0.01 0.01 -0.03 -0.01 0.05 0.06 0.03 75 1 -0.01 0.05 -0.05 0.01 -0.04 0.03 0.00 0.09 -0.12 76 1 0.05 0.11 0.03 -0.04 -0.08 -0.02 0.12 0.25 0.08 77 1 -0.02 -0.09 -0.04 0.02 0.07 0.03 -0.10 -0.18 -0.11 78 1 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.03 -0.04 0.05 79 8 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.04 -0.03 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 81 1 0.01 0.00 -0.01 -0.01 0.00 0.00 0.02 0.02 -0.02 82 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 83 1 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.04 0.00 84 8 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 85 1 0.04 0.01 -0.06 -0.03 0.00 0.05 0.06 -0.11 -0.13 86 6 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.02 0.00 -0.01 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 88 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 89 1 0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.01 118 119 120 A A A Frequencies -- 940.6012 949.5749 955.0477 Red. masses -- 4.0875 3.9040 4.9403 Frc consts -- 2.1307 2.0741 2.6549 IR Inten -- 27.3442 33.4809 42.4379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.03 0.00 0.02 0.02 -0.02 0.08 0.09 2 6 0.00 0.03 0.06 0.00 0.00 0.03 0.04 0.05 0.16 3 6 -0.07 -0.01 0.01 -0.01 -0.01 0.00 -0.07 -0.03 0.02 4 6 -0.02 0.00 0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.05 5 6 0.13 0.01 -0.04 0.04 0.00 0.00 0.25 0.01 -0.02 6 1 -0.08 0.00 0.00 0.01 0.01 0.00 0.03 0.02 0.03 7 1 -0.15 0.01 0.12 -0.06 0.00 0.03 -0.35 0.00 0.16 8 1 0.12 -0.02 -0.09 0.04 0.01 -0.02 0.25 0.05 -0.08 9 1 0.08 0.04 0.09 0.06 0.01 0.05 0.31 0.08 0.26 10 8 -0.10 -0.05 -0.03 -0.04 -0.02 -0.02 -0.20 -0.11 -0.08 11 8 0.07 -0.01 0.00 0.02 0.00 -0.01 0.15 -0.02 -0.04 12 8 0.01 0.01 0.00 0.00 0.01 -0.01 0.00 0.04 -0.02 13 1 0.02 0.04 -0.03 0.01 0.02 -0.01 0.03 0.08 -0.05 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 15 1 0.01 -0.03 -0.01 0.00 -0.01 0.00 0.03 -0.09 -0.01 16 6 0.01 0.01 0.02 0.00 0.00 0.01 0.02 0.01 0.07 17 8 0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.03 -0.05 -0.04 18 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 19 6 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.06 0.04 -0.02 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 21 1 -0.01 0.02 0.01 -0.01 0.01 0.00 -0.04 0.05 0.02 22 1 -0.03 0.03 0.00 -0.02 0.02 0.00 -0.08 0.08 -0.01 23 6 0.05 0.20 0.05 -0.01 0.01 0.00 -0.13 -0.04 -0.05 24 6 0.00 -0.07 -0.04 0.01 0.00 0.02 -0.01 0.04 0.04 25 6 -0.08 0.05 -0.04 -0.02 0.01 0.00 0.05 -0.06 0.03 26 6 -0.06 -0.07 0.04 -0.01 -0.01 0.00 -0.03 -0.01 -0.08 27 6 0.08 -0.02 -0.06 0.00 0.00 0.01 -0.03 0.00 0.07 28 1 0.04 0.32 0.12 0.00 0.01 0.00 -0.14 -0.08 -0.05 29 1 -0.11 0.14 0.04 -0.01 0.01 -0.01 0.14 -0.08 -0.07 30 1 -0.04 -0.08 0.01 0.01 0.01 -0.01 -0.06 0.00 -0.06 31 1 0.19 -0.40 -0.25 -0.01 -0.01 0.01 -0.07 0.19 0.17 32 1 0.09 -0.23 -0.07 0.01 0.00 0.02 -0.09 0.16 0.06 33 8 -0.03 -0.03 0.03 0.00 -0.01 -0.01 0.04 0.01 -0.02 34 8 0.06 -0.01 0.05 0.02 0.01 -0.01 -0.05 0.01 -0.04 35 8 0.02 0.03 0.01 0.01 0.01 0.00 0.00 0.01 0.00 36 1 0.00 -0.01 -0.04 0.00 -0.02 -0.02 0.00 0.01 -0.01 37 8 0.02 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 0.01 38 1 0.01 0.01 0.00 0.00 0.00 0.01 -0.06 0.05 0.11 39 6 -0.10 0.07 0.04 0.00 0.00 0.01 0.08 -0.06 0.02 40 8 0.14 0.09 -0.05 0.00 0.00 0.00 -0.07 -0.03 0.01 41 8 -0.08 -0.05 0.05 0.00 0.00 0.00 0.04 0.04 -0.04 42 6 -0.04 -0.15 -0.08 0.00 -0.01 0.00 0.01 0.06 0.04 43 1 -0.07 -0.04 0.03 0.00 0.00 0.00 0.03 0.01 -0.02 44 1 -0.06 -0.02 0.04 0.00 0.00 0.00 0.02 -0.01 -0.03 45 1 -0.15 -0.30 -0.12 0.00 -0.01 0.00 0.08 0.14 0.06 46 6 -0.07 -0.02 0.01 -0.01 0.14 0.02 0.06 -0.01 -0.01 47 6 0.01 -0.02 -0.03 0.03 -0.04 0.18 -0.01 0.02 -0.03 48 6 0.00 -0.01 -0.01 -0.05 0.06 0.03 0.01 -0.01 0.00 49 6 0.03 0.02 0.00 -0.04 -0.01 0.02 -0.01 -0.01 0.00 50 6 0.01 0.02 -0.07 -0.04 -0.11 0.04 0.00 0.01 0.04 51 1 -0.07 -0.04 0.01 -0.02 0.37 0.01 0.06 -0.05 -0.01 52 1 -0.04 -0.01 -0.01 -0.19 0.03 -0.07 0.07 0.00 0.02 53 1 0.04 -0.02 0.03 0.00 -0.03 0.00 -0.02 0.02 -0.01 54 1 -0.02 0.06 -0.06 -0.08 -0.36 0.00 0.02 0.02 0.04 55 1 -0.02 -0.05 -0.05 0.20 0.11 0.28 -0.04 0.00 -0.04 56 8 0.01 0.03 0.02 0.00 -0.05 -0.05 -0.01 0.00 0.00 57 8 0.00 0.00 0.01 -0.02 0.01 -0.07 0.01 0.00 0.01 58 8 0.00 0.00 0.01 0.02 0.00 -0.09 0.00 0.00 0.01 59 1 0.00 0.00 0.01 0.02 -0.01 0.04 0.00 0.00 -0.02 60 8 -0.01 -0.01 0.02 0.02 0.02 -0.05 0.00 0.01 -0.01 61 1 -0.03 -0.03 0.05 0.04 0.03 -0.07 0.01 0.01 -0.01 62 6 0.04 0.01 -0.01 0.07 0.08 0.09 -0.04 -0.02 -0.01 63 8 -0.01 0.00 0.00 -0.08 0.13 -0.05 0.02 -0.03 0.01 64 8 -0.01 -0.01 0.01 0.01 -0.05 0.04 0.00 0.01 -0.01 65 6 0.00 0.00 0.00 0.06 -0.17 -0.08 -0.01 0.04 0.02 66 1 0.00 0.00 0.00 0.03 -0.08 0.01 -0.01 0.02 0.00 67 1 0.00 0.01 0.01 0.05 -0.08 0.01 -0.01 0.01 -0.01 68 1 0.01 -0.01 0.00 0.09 -0.25 -0.08 -0.02 0.05 0.02 69 6 0.01 0.00 -0.01 -0.02 0.03 0.10 0.00 0.00 -0.02 70 6 -0.01 0.01 0.00 0.04 -0.05 0.03 -0.01 0.01 -0.01 71 6 0.01 -0.01 0.01 -0.06 0.06 -0.04 0.01 -0.01 0.01 72 6 -0.01 0.00 -0.01 0.05 0.01 0.08 -0.01 0.00 -0.01 73 6 0.00 0.01 0.00 -0.02 -0.07 0.00 0.00 0.01 0.00 74 1 0.00 -0.02 -0.02 0.00 0.11 0.15 0.00 -0.02 -0.03 75 1 0.01 -0.02 0.01 -0.02 0.09 -0.10 0.00 -0.01 0.02 76 1 -0.02 -0.03 -0.01 0.10 0.18 0.05 -0.02 -0.03 -0.01 77 1 0.01 0.03 0.02 -0.04 -0.20 -0.17 0.01 0.03 0.03 78 1 -0.01 0.01 0.00 0.06 -0.05 0.02 -0.01 0.01 0.00 79 8 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 0.00 0.00 80 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 83 1 -0.01 0.00 0.00 0.02 0.01 0.02 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 0.02 0.09 0.00 -0.13 -0.01 0.00 0.02 86 6 0.00 0.00 0.00 -0.04 0.01 -0.02 0.01 0.00 0.00 87 8 0.00 0.00 0.00 0.03 0.01 -0.04 -0.01 0.00 0.01 88 8 0.00 0.00 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 982.0025 990.2845 997.6414 Red. masses -- 3.7701 3.6212 3.3413 Frc consts -- 2.1420 2.0923 1.9594 IR Inten -- 4.0815 40.0338 108.3053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.06 -0.08 0.00 0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.11 0.08 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.01 -0.07 -0.10 0.00 0.01 0.01 4 6 0.00 0.00 0.00 0.00 -0.05 0.17 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.02 0.02 -0.10 0.00 0.00 0.01 6 1 0.00 0.00 0.00 -0.11 -0.11 -0.10 0.00 0.01 0.01 7 1 0.00 0.00 0.00 -0.16 0.04 0.33 0.01 0.00 -0.02 8 1 0.00 0.00 0.00 0.02 -0.21 -0.08 0.00 0.02 0.01 9 1 0.00 0.00 0.00 0.02 0.14 0.16 0.00 -0.01 -0.02 10 8 0.00 0.00 0.00 0.01 -0.04 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.05 -0.05 0.06 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.05 -0.01 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 -0.01 -0.11 0.14 0.00 0.01 -0.01 14 8 0.00 0.00 0.00 -0.01 0.07 -0.02 0.00 -0.01 0.00 15 1 0.00 0.00 0.00 0.07 -0.19 -0.03 -0.01 0.01 0.00 16 6 0.00 0.00 0.00 -0.02 -0.03 -0.07 0.00 0.00 0.01 17 8 0.00 0.00 0.00 -0.04 0.06 0.03 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.06 -0.04 0.02 -0.01 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.04 -0.04 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.09 -0.09 0.02 -0.01 0.01 0.00 23 6 0.00 0.00 0.00 -0.02 -0.07 0.04 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.05 0.04 -0.12 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.05 0.05 0.02 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.02 -0.06 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.02 0.09 -0.10 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.06 -0.08 0.07 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.24 0.10 0.24 0.00 0.00 0.00 30 1 -0.01 -0.01 0.00 -0.13 -0.28 0.06 0.00 0.00 0.00 31 1 0.00 0.01 0.00 0.01 0.27 0.04 0.01 0.01 0.00 32 1 0.00 0.00 0.00 0.19 -0.09 -0.12 0.00 0.00 0.00 33 8 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.06 -0.02 0.07 0.00 0.00 0.00 35 8 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 36 1 0.00 0.01 0.00 -0.02 -0.06 -0.03 0.00 0.00 0.00 37 8 0.00 0.00 0.00 -0.03 0.03 0.01 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.01 -0.03 -0.04 0.00 0.00 0.00 40 8 0.00 0.00 0.00 -0.05 -0.06 -0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.03 0.08 0.04 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.03 0.04 0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.03 0.04 0.01 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.04 0.09 0.04 0.00 0.00 0.00 46 6 -0.01 -0.01 0.01 -0.06 -0.01 0.00 0.01 -0.01 0.01 47 6 -0.07 -0.02 -0.06 0.01 -0.02 0.00 0.02 -0.02 -0.04 48 6 0.01 0.02 -0.03 -0.01 0.01 0.00 0.00 0.02 -0.01 49 6 0.04 -0.02 0.00 0.02 0.01 -0.02 0.01 -0.01 -0.01 50 6 0.01 0.03 -0.01 0.01 0.01 -0.05 0.01 0.01 0.00 51 1 0.00 -0.05 0.01 -0.06 0.00 0.01 0.00 -0.01 0.00 52 1 0.05 0.02 0.01 -0.05 0.00 -0.01 0.00 0.02 0.00 53 1 0.08 -0.05 0.01 0.04 -0.03 0.00 0.04 -0.04 -0.01 54 1 0.02 0.09 0.00 -0.02 0.06 -0.04 0.02 0.05 0.01 55 1 -0.19 -0.12 -0.12 0.01 -0.03 -0.01 -0.05 -0.04 -0.05 56 8 0.00 0.02 0.01 0.01 0.01 0.01 -0.02 0.02 -0.01 57 8 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.02 0.03 58 8 -0.01 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 0.02 59 1 -0.02 -0.03 0.04 0.00 -0.01 0.02 -0.01 0.00 0.03 60 8 -0.01 0.00 0.01 -0.01 -0.01 0.02 0.00 0.00 0.01 61 1 0.00 0.00 0.02 0.00 -0.01 0.02 0.01 0.02 -0.02 62 6 0.00 -0.02 -0.02 0.03 0.01 0.00 0.00 -0.01 -0.01 63 8 0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 64 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 65 6 -0.01 0.04 0.01 0.00 -0.01 0.00 0.00 0.01 0.01 66 1 -0.01 0.03 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 67 1 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 68 1 -0.01 0.03 0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 69 6 0.06 0.14 0.17 0.00 0.00 0.00 -0.02 0.11 0.11 70 6 0.12 -0.15 -0.01 -0.01 0.01 0.00 -0.12 0.23 0.02 71 6 -0.15 -0.01 0.04 0.01 0.00 -0.01 0.13 0.09 -0.12 72 6 -0.07 -0.04 0.02 0.00 0.00 0.00 0.05 -0.05 0.04 73 6 0.13 0.04 -0.09 0.00 0.00 0.00 0.05 -0.02 -0.06 74 1 0.01 0.28 0.35 -0.01 0.00 0.01 -0.33 0.03 0.34 75 1 -0.11 0.04 0.02 0.01 0.00 -0.01 0.14 0.11 -0.15 76 1 -0.02 0.04 -0.02 0.00 0.00 0.00 0.03 0.05 0.08 77 1 0.36 -0.21 -0.32 0.00 -0.01 -0.01 0.19 -0.27 -0.33 78 1 0.23 -0.11 -0.11 -0.01 0.01 0.01 -0.19 0.15 0.11 79 8 -0.13 -0.10 -0.01 0.00 0.00 0.00 0.06 -0.14 0.02 80 8 0.01 0.06 -0.03 0.00 0.00 0.00 -0.04 -0.07 0.04 81 1 0.01 -0.02 0.02 0.00 0.00 0.00 0.03 0.09 -0.08 82 8 0.03 0.04 0.04 0.00 0.00 0.00 -0.01 -0.03 -0.04 83 1 0.19 0.20 0.10 -0.01 -0.02 -0.01 -0.27 -0.29 -0.13 84 8 0.05 0.01 -0.04 0.00 0.00 0.00 -0.04 0.00 0.04 85 1 0.03 0.03 0.00 0.00 0.00 -0.01 0.03 0.06 -0.05 86 6 -0.09 0.02 -0.03 0.00 0.00 0.00 -0.04 0.02 -0.01 87 8 0.07 0.03 -0.06 0.00 0.00 0.00 0.04 0.01 -0.06 88 8 -0.04 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 89 1 -0.02 0.08 -0.04 0.00 0.00 0.00 -0.03 0.01 0.07 124 125 126 A A A Frequencies -- 1002.7530 1035.2489 1037.6376 Red. masses -- 3.6002 4.3514 5.7591 Frc consts -- 2.1329 2.7477 3.6534 IR Inten -- 50.0219 191.0687 460.4731 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.08 -0.02 0.01 0.01 0.03 -0.01 -0.01 2 6 -0.02 0.03 0.13 0.00 0.01 0.00 0.02 -0.01 -0.04 3 6 0.02 -0.12 -0.08 -0.02 0.01 -0.01 0.04 0.04 0.01 4 6 0.02 -0.05 0.15 0.01 0.00 0.00 -0.04 0.02 -0.01 5 6 -0.02 0.03 -0.05 0.00 -0.01 -0.01 0.04 0.01 0.01 6 1 0.02 -0.11 -0.09 -0.07 0.00 -0.02 0.10 0.05 0.03 7 1 -0.11 0.03 0.27 0.00 0.00 0.01 -0.05 0.00 -0.01 8 1 -0.02 -0.15 -0.01 -0.03 -0.03 -0.09 0.08 0.08 0.16 9 1 0.10 0.09 0.28 -0.01 0.00 -0.03 -0.03 -0.02 -0.08 10 8 0.03 -0.02 0.00 0.02 0.00 0.00 -0.07 0.01 0.02 11 8 -0.05 0.04 -0.08 0.03 -0.02 0.05 0.01 -0.02 0.04 12 8 0.00 0.10 -0.05 0.00 -0.01 0.01 -0.01 -0.03 0.01 13 1 -0.03 -0.11 0.15 0.00 0.00 -0.01 0.01 0.02 -0.03 14 8 -0.01 0.06 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.07 -0.16 -0.02 -0.01 0.02 0.00 0.01 -0.06 -0.01 16 6 -0.03 -0.04 -0.09 0.01 0.01 0.03 -0.01 -0.02 -0.05 17 8 -0.05 0.07 0.03 0.02 -0.02 0.00 -0.04 0.03 0.00 18 8 0.00 0.02 0.03 0.00 0.00 -0.01 0.01 0.00 0.01 19 6 0.07 -0.05 0.02 -0.02 0.02 -0.01 0.04 -0.03 0.01 20 1 -0.01 -0.01 -0.02 0.00 0.01 0.00 0.01 -0.01 -0.01 21 1 0.06 -0.06 -0.01 -0.02 0.02 0.00 0.03 -0.03 -0.01 22 1 0.10 -0.10 0.02 -0.03 0.03 0.00 0.03 -0.04 0.01 23 6 0.02 0.04 -0.01 -0.05 -0.09 0.08 -0.10 -0.13 0.09 24 6 -0.04 -0.02 0.13 0.02 0.11 0.03 0.12 0.17 0.07 25 6 0.04 -0.05 -0.04 0.05 0.02 -0.02 0.02 0.04 0.02 26 6 0.00 0.05 0.01 0.08 -0.01 0.00 0.10 0.00 -0.03 27 6 -0.02 -0.09 0.09 -0.03 -0.04 -0.11 0.00 -0.07 -0.13 28 1 0.06 0.03 -0.06 -0.13 -0.09 0.17 -0.23 -0.18 0.22 29 1 0.24 -0.10 -0.27 0.02 -0.04 -0.02 0.00 -0.06 -0.02 30 1 0.17 0.31 -0.05 0.04 -0.04 0.02 0.08 0.02 -0.01 31 1 -0.10 -0.26 -0.06 -0.04 0.03 -0.07 -0.03 0.06 -0.05 32 1 -0.17 0.13 0.15 0.05 0.19 0.07 0.07 0.29 0.10 33 8 0.02 -0.01 -0.02 -0.03 -0.04 -0.07 -0.05 -0.08 -0.09 34 8 -0.06 0.02 -0.07 -0.02 0.01 0.04 -0.05 0.01 -0.02 35 8 0.02 0.02 0.01 -0.02 -0.04 -0.02 -0.02 -0.05 -0.02 36 1 0.04 0.07 0.04 0.03 0.05 0.07 0.00 -0.02 0.02 37 8 0.02 -0.02 -0.01 -0.04 0.04 0.03 -0.05 0.05 0.04 38 1 0.01 -0.06 0.01 0.01 -0.04 -0.06 0.01 -0.03 -0.06 39 6 -0.01 0.04 0.03 0.00 0.06 0.01 0.01 0.09 0.04 40 8 0.04 0.05 0.01 0.03 0.09 0.05 0.06 0.15 0.08 41 8 -0.01 -0.01 0.00 0.03 0.01 -0.01 0.04 0.01 -0.02 42 6 -0.03 -0.07 -0.03 -0.05 -0.10 -0.04 -0.09 -0.17 -0.06 43 1 -0.02 -0.04 -0.01 -0.02 -0.10 -0.04 -0.03 -0.18 -0.08 44 1 -0.03 -0.04 -0.01 -0.04 -0.08 -0.06 -0.06 -0.15 -0.11 45 1 -0.03 -0.07 -0.03 0.02 0.01 -0.01 0.04 0.02 -0.02 46 6 0.06 0.01 0.00 -0.01 -0.02 0.00 0.03 -0.02 0.08 47 6 -0.01 0.02 0.00 -0.19 0.19 0.03 0.18 -0.15 -0.04 48 6 0.01 -0.01 0.00 0.03 -0.11 -0.02 0.00 0.08 0.03 49 6 -0.02 0.00 0.02 -0.02 0.08 0.08 -0.02 -0.04 -0.04 50 6 -0.01 -0.01 0.04 -0.01 -0.04 -0.10 0.06 -0.02 0.02 51 1 0.05 0.00 0.00 0.09 -0.04 0.12 -0.02 0.07 0.02 52 1 0.06 -0.01 0.02 0.28 -0.07 0.07 -0.19 0.06 -0.02 53 1 -0.05 0.04 0.00 -0.29 0.26 0.15 0.14 -0.15 -0.08 54 1 0.02 -0.07 0.03 -0.10 -0.27 -0.12 0.14 0.11 0.04 55 1 -0.02 0.03 0.00 -0.14 0.10 -0.03 0.11 0.01 0.05 56 8 0.00 -0.01 -0.01 0.09 -0.13 0.04 -0.08 0.12 -0.07 57 8 0.00 0.00 0.00 0.09 -0.01 0.00 -0.10 0.00 0.01 58 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 59 1 0.00 0.01 -0.02 -0.01 -0.02 -0.10 0.02 0.05 0.01 60 8 0.01 0.01 -0.03 0.03 0.02 -0.07 -0.01 -0.01 0.03 61 1 -0.01 0.00 -0.01 -0.16 -0.18 0.22 0.08 0.10 -0.12 62 6 -0.03 -0.01 0.00 0.01 0.03 0.01 0.01 -0.02 -0.02 63 8 0.01 -0.01 0.00 -0.01 0.03 0.01 0.01 -0.04 -0.01 64 8 0.00 0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 0.00 65 6 0.00 0.01 0.00 0.01 -0.04 -0.01 -0.01 0.04 0.01 66 1 0.00 0.01 0.00 0.01 -0.04 -0.02 -0.01 0.03 0.01 67 1 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.01 68 1 -0.01 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.02 0.01 69 6 0.00 0.01 0.01 -0.02 0.03 0.00 0.03 -0.03 0.01 70 6 -0.01 0.01 0.00 -0.02 0.02 0.00 0.02 -0.03 0.00 71 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 72 6 0.00 0.00 0.00 0.01 -0.02 -0.03 0.00 0.02 0.03 73 6 0.00 0.00 0.00 0.01 0.01 -0.02 -0.01 -0.01 0.00 74 1 -0.02 0.00 0.02 -0.06 0.01 0.03 0.06 0.00 0.00 75 1 0.01 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 76 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 77 1 0.02 -0.02 -0.02 0.10 0.00 0.01 -0.09 -0.01 -0.04 78 1 -0.01 0.01 0.00 -0.02 0.01 0.01 0.02 -0.01 -0.01 79 8 0.00 -0.01 0.00 0.01 -0.03 0.01 -0.01 0.03 -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 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.02 0.01 0.01 84 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 -0.01 85 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 -0.02 -0.02 86 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.02 87 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 88 8 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 0.01 0.01 0.01 0.00 -0.01 127 128 129 A A A Frequencies -- 1042.0093 1049.5677 1052.2476 Red. masses -- 4.1154 5.2353 4.8810 Frc consts -- 2.6327 3.3979 3.1842 IR Inten -- 138.2281 153.6587 203.4796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 -0.05 0.05 0.09 -0.01 0.00 0.00 -0.01 0.00 0.02 3 6 -0.14 -0.06 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.01 4 6 0.11 -0.03 0.03 0.00 0.01 0.00 0.01 0.03 -0.01 5 6 -0.10 -0.04 -0.05 0.00 0.00 0.01 -0.01 0.00 0.01 6 1 -0.36 -0.11 -0.10 0.01 0.00 0.00 -0.02 -0.03 0.00 7 1 0.08 -0.01 0.05 0.01 0.00 -0.01 0.03 0.03 -0.02 8 1 -0.24 -0.25 -0.52 0.00 0.01 0.02 0.00 0.01 0.03 9 1 0.05 0.05 0.11 -0.01 0.00 -0.01 0.01 0.01 0.04 10 8 0.20 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.04 0.01 0.02 0.00 0.00 -0.01 -0.02 0.02 -0.03 12 8 0.02 0.04 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 13 1 -0.03 -0.07 0.08 0.00 0.00 0.00 -0.01 -0.02 0.02 14 8 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.03 0.00 15 1 -0.04 0.18 0.01 0.00 0.01 0.00 -0.02 0.04 0.01 16 6 0.03 0.07 0.17 0.00 0.00 -0.01 0.00 -0.01 -0.02 17 8 0.12 -0.12 -0.02 -0.01 0.01 0.00 -0.02 0.02 0.00 18 8 -0.03 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 19 6 -0.13 0.09 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.00 20 1 -0.03 0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 21 1 -0.10 0.09 0.01 0.01 0.00 0.00 0.02 -0.01 0.00 22 1 -0.14 0.14 -0.03 0.01 -0.01 0.00 0.02 -0.02 0.00 23 6 -0.02 -0.03 0.03 -0.03 -0.03 -0.01 -0.09 -0.09 -0.04 24 6 0.00 0.01 0.02 0.06 -0.01 -0.01 -0.13 -0.06 -0.13 25 6 0.00 0.00 0.00 -0.05 0.01 0.03 0.03 -0.02 0.06 26 6 0.02 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.08 27 6 -0.03 -0.02 -0.04 0.02 0.00 0.00 0.03 -0.05 0.04 28 1 -0.03 -0.01 0.04 -0.03 -0.09 -0.03 -0.01 -0.24 -0.19 29 1 0.04 -0.02 -0.05 -0.07 0.01 0.05 -0.05 0.05 0.16 30 1 0.05 0.02 -0.04 0.01 0.01 -0.02 -0.01 0.04 -0.04 31 1 -0.01 0.00 -0.01 0.03 0.06 0.04 0.02 0.14 0.15 32 1 -0.02 0.07 0.04 0.09 -0.04 -0.01 -0.10 0.00 -0.09 33 8 0.00 0.00 -0.02 0.00 0.01 0.00 0.08 0.10 0.01 34 8 0.01 -0.01 -0.02 0.05 -0.02 -0.04 0.12 -0.05 0.01 35 8 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 36 1 0.00 0.00 0.00 -0.04 -0.09 -0.08 -0.03 -0.02 -0.03 37 8 -0.01 0.02 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 38 1 0.02 -0.04 -0.05 0.00 0.02 0.00 -0.06 0.07 0.09 39 6 0.00 0.02 0.01 0.02 0.00 0.02 0.06 0.00 0.06 40 8 0.01 0.02 0.01 0.01 0.04 0.02 0.03 0.15 0.08 41 8 0.01 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 -0.03 42 6 -0.01 -0.03 -0.01 -0.02 -0.04 -0.01 -0.08 -0.14 -0.05 43 1 -0.01 -0.03 -0.01 0.00 -0.04 -0.02 -0.01 -0.14 -0.06 44 1 -0.01 -0.02 -0.02 -0.01 -0.03 -0.03 -0.05 -0.12 -0.10 45 1 0.00 0.00 -0.01 0.02 0.02 0.00 0.05 0.05 0.00 46 6 0.01 0.01 0.00 -0.13 0.28 -0.10 -0.04 -0.02 -0.15 47 6 0.06 -0.06 -0.01 -0.05 0.00 0.06 -0.08 -0.02 0.04 48 6 0.00 0.04 0.01 -0.03 0.03 -0.01 -0.06 0.02 -0.02 49 6 0.00 -0.02 -0.02 0.00 -0.09 0.01 0.12 -0.04 -0.07 50 6 0.00 0.01 0.04 -0.03 0.06 0.08 -0.03 0.08 0.09 51 1 -0.03 0.02 -0.04 -0.14 0.51 -0.10 -0.13 -0.26 -0.24 52 1 -0.06 0.03 -0.01 0.09 0.03 -0.04 -0.11 0.01 -0.07 53 1 0.07 -0.06 -0.05 -0.04 0.03 -0.06 0.22 -0.06 -0.12 54 1 0.04 0.07 0.05 -0.10 -0.13 0.05 -0.03 0.24 0.10 55 1 0.04 -0.03 0.00 0.04 -0.18 -0.04 -0.02 -0.15 -0.05 56 8 -0.03 0.04 -0.01 0.05 -0.10 0.10 0.01 -0.01 0.06 57 8 -0.03 0.00 0.01 0.08 0.00 0.01 0.05 0.02 -0.05 58 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 59 1 0.00 0.01 0.02 -0.02 -0.06 0.12 -0.03 -0.07 0.14 60 8 -0.01 -0.01 0.02 0.00 0.00 -0.01 -0.04 -0.02 0.08 61 1 0.06 0.06 -0.08 0.06 0.11 -0.15 0.10 0.09 -0.08 62 6 0.00 -0.01 -0.01 0.06 -0.05 0.00 -0.04 0.02 0.03 63 8 0.01 -0.01 0.00 0.05 -0.23 -0.15 -0.03 0.11 0.05 64 8 0.00 0.00 0.00 0.02 -0.05 0.06 0.01 -0.01 -0.01 65 6 -0.01 0.02 0.00 -0.09 0.24 0.03 0.04 -0.10 -0.02 66 1 0.00 0.02 0.01 -0.05 0.27 0.12 0.02 -0.09 -0.03 67 1 -0.01 0.01 0.01 -0.09 0.10 0.11 0.03 -0.04 -0.02 68 1 0.00 0.00 0.00 0.08 -0.17 0.02 -0.01 0.00 -0.02 69 6 0.01 -0.01 0.00 -0.03 -0.04 0.01 -0.02 0.05 -0.03 70 6 0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.02 0.03 -0.01 71 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.03 0.01 72 6 0.00 0.01 0.01 0.03 -0.01 -0.01 -0.05 -0.01 -0.02 73 6 -0.01 0.00 0.00 -0.03 0.00 -0.04 0.03 0.00 0.07 74 1 0.02 0.00 0.00 -0.04 -0.01 0.04 -0.01 -0.01 -0.10 75 1 0.00 0.00 -0.01 0.00 0.02 -0.01 0.01 -0.02 0.01 76 1 0.01 -0.01 0.00 0.03 -0.03 -0.02 -0.04 0.03 -0.01 77 1 -0.03 0.00 -0.01 -0.02 0.03 0.00 0.05 0.01 0.09 78 1 0.01 0.00 0.00 -0.02 0.00 0.02 -0.01 0.01 0.00 79 8 0.00 0.01 0.00 0.02 0.03 -0.01 0.01 -0.04 0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 81 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 83 1 0.00 0.00 0.00 -0.04 -0.02 -0.02 0.00 0.01 0.00 84 8 0.00 0.00 0.00 -0.02 0.00 0.02 0.02 -0.01 -0.01 85 1 0.01 0.00 -0.01 0.03 0.05 -0.05 -0.01 0.04 0.05 86 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.03 -0.03 0.02 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 89 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 130 131 132 A A A Frequencies -- 1055.2131 1056.5161 1065.2255 Red. masses -- 3.2845 4.3317 3.6284 Frc consts -- 2.1548 2.8488 2.4258 IR Inten -- 44.8868 68.6664 98.1412 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 2 6 -0.01 0.01 0.01 -0.02 0.08 0.09 0.03 0.01 0.00 3 6 -0.01 -0.01 -0.01 -0.08 -0.05 -0.06 0.00 0.02 -0.01 4 6 0.02 0.05 -0.01 0.09 0.34 -0.08 -0.02 0.07 -0.01 5 6 -0.01 0.00 0.01 -0.04 -0.02 0.06 0.02 -0.01 0.00 6 1 -0.06 -0.03 -0.01 -0.47 -0.24 -0.08 -0.08 -0.01 -0.03 7 1 0.03 0.04 -0.02 0.17 0.28 -0.14 -0.03 0.06 0.00 8 1 0.00 0.01 0.02 -0.04 0.04 0.03 0.03 0.02 0.00 9 1 -0.01 0.01 0.02 0.02 0.13 0.21 0.02 0.01 -0.01 10 8 0.00 -0.01 0.00 0.02 -0.05 -0.01 -0.02 0.00 0.00 11 8 0.00 0.00 -0.01 0.02 0.00 -0.02 0.04 -0.03 0.06 12 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.02 0.01 13 1 -0.01 -0.02 0.02 -0.05 -0.16 0.16 0.00 -0.01 0.00 14 8 0.01 -0.04 0.00 0.03 -0.25 0.02 0.00 -0.05 0.01 15 1 -0.02 0.05 0.01 -0.15 0.32 0.07 -0.01 -0.02 0.01 16 6 0.00 -0.01 -0.01 -0.01 -0.03 -0.05 0.00 0.00 -0.01 17 8 -0.02 0.01 0.00 -0.07 0.06 -0.01 -0.01 0.01 0.00 18 8 0.00 0.00 0.01 0.01 0.01 0.02 0.00 0.00 0.00 19 6 0.01 -0.01 0.00 0.06 -0.05 0.01 0.01 -0.01 0.00 20 1 0.01 -0.01 0.00 0.02 -0.03 0.00 0.00 -0.01 0.00 21 1 0.01 -0.01 0.00 0.05 -0.03 0.00 0.01 0.00 0.00 22 1 0.01 -0.01 0.00 0.03 -0.04 0.01 0.00 0.00 0.00 23 6 -0.02 -0.01 -0.01 -0.01 0.01 -0.01 0.04 0.02 0.13 24 6 0.08 -0.02 0.00 0.01 0.02 0.00 0.04 0.03 0.10 25 6 -0.07 0.03 0.03 0.00 -0.01 0.00 -0.02 0.03 -0.02 26 6 -0.02 -0.01 0.00 -0.01 -0.03 -0.02 0.04 0.06 0.06 27 6 0.03 0.01 0.01 0.03 0.01 0.03 -0.10 -0.03 -0.12 28 1 -0.02 -0.06 -0.03 -0.02 -0.01 -0.02 -0.04 0.27 0.32 29 1 -0.09 0.03 0.05 0.00 -0.01 0.01 0.11 -0.05 -0.19 30 1 -0.01 -0.01 -0.01 -0.04 -0.05 0.00 0.17 0.17 -0.03 31 1 0.04 0.05 0.04 0.05 0.02 0.04 -0.12 -0.23 -0.25 32 1 0.11 -0.08 -0.01 0.01 0.00 -0.01 -0.01 0.19 0.15 33 8 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.03 -0.04 -0.07 34 8 0.05 -0.03 -0.06 -0.04 0.02 0.02 0.03 -0.01 -0.09 35 8 0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 36 1 -0.02 -0.12 -0.06 0.00 0.00 -0.01 0.03 0.01 0.04 37 8 0.01 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 38 1 0.00 0.01 0.01 -0.03 0.00 0.04 0.07 -0.11 -0.10 39 6 0.01 0.00 0.01 0.01 -0.01 0.01 -0.06 0.02 -0.07 40 8 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.09 -0.04 41 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 42 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.05 0.08 0.02 43 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.01 0.09 0.04 44 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.03 0.07 0.06 45 1 0.01 0.01 0.00 0.00 0.01 0.00 -0.04 -0.03 0.00 46 6 0.02 0.00 -0.12 0.01 -0.01 0.06 -0.01 0.04 -0.13 47 6 0.07 -0.02 -0.08 0.00 0.01 0.01 -0.05 -0.04 0.03 48 6 0.16 0.00 -0.03 -0.02 -0.01 0.01 0.00 0.03 0.00 49 6 -0.15 0.05 -0.03 0.01 0.00 0.02 0.03 -0.05 -0.03 50 6 -0.07 0.03 0.08 0.02 -0.03 -0.05 -0.02 0.07 0.11 51 1 -0.05 -0.15 -0.19 0.05 0.06 0.10 -0.12 -0.14 -0.25 52 1 0.44 0.04 0.11 -0.08 -0.01 -0.01 0.07 0.03 -0.02 53 1 -0.36 0.27 -0.04 0.04 -0.05 0.04 0.05 0.03 -0.10 54 1 -0.11 -0.07 0.06 0.03 -0.02 -0.04 -0.02 0.09 0.11 55 1 -0.06 -0.22 -0.19 0.01 0.09 0.05 -0.02 -0.17 -0.04 56 8 -0.01 0.01 0.07 0.00 0.00 -0.03 0.01 -0.02 0.05 57 8 -0.02 -0.03 0.07 -0.01 0.00 0.00 0.01 0.02 -0.06 58 8 -0.02 -0.03 0.10 0.01 0.01 -0.02 -0.01 -0.01 0.00 59 1 0.01 0.11 -0.28 0.00 -0.01 0.03 -0.01 -0.03 0.04 60 8 0.02 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.03 61 1 -0.02 0.02 -0.02 -0.02 -0.03 0.04 0.05 0.10 -0.11 62 6 -0.04 0.01 0.03 0.02 0.00 -0.01 -0.04 0.00 0.03 63 8 -0.01 0.07 0.04 0.00 -0.03 -0.01 -0.01 0.04 0.01 64 8 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 65 6 0.02 -0.07 -0.02 -0.01 0.02 0.01 0.01 -0.04 -0.01 66 1 0.02 -0.07 -0.02 -0.01 0.02 0.00 0.01 -0.02 0.00 67 1 0.02 -0.02 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 68 1 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.02 -0.01 69 6 0.02 -0.07 0.03 0.00 0.01 0.00 0.00 0.06 -0.03 70 6 0.02 -0.04 0.01 0.00 0.00 0.00 -0.02 0.04 -0.01 71 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.01 -0.04 0.01 72 6 0.05 0.00 0.03 0.00 0.00 0.00 -0.06 0.00 -0.01 73 6 -0.05 0.01 -0.10 0.01 0.00 0.01 0.04 0.00 0.09 74 1 0.01 0.01 0.12 0.00 0.00 -0.01 0.02 -0.02 -0.13 75 1 -0.01 0.04 -0.03 0.00 0.00 0.01 0.02 -0.02 0.00 76 1 0.06 -0.07 0.00 -0.01 0.01 0.00 -0.05 0.06 0.00 77 1 -0.07 0.00 -0.11 0.01 0.00 0.01 0.04 0.00 0.08 78 1 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 79 8 -0.01 0.05 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.01 80 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 81 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 82 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 83 1 -0.03 -0.03 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 84 8 -0.03 0.01 0.02 0.00 0.00 0.00 0.03 -0.01 -0.02 85 1 0.05 0.01 -0.10 -0.01 -0.01 0.01 -0.01 0.05 0.06 86 6 -0.03 0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 0.02 87 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 88 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 89 1 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 133 134 135 A A A Frequencies -- 1068.3793 1083.5910 1094.9264 Red. masses -- 5.0294 4.2447 3.2540 Frc consts -- 3.3823 2.9365 2.2984 IR Inten -- 184.3563 16.6001 14.1748 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 2 6 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.01 3 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.05 -0.04 0.01 4 6 0.02 -0.05 0.01 0.02 -0.03 0.00 0.05 -0.08 -0.02 5 6 -0.03 0.01 0.00 -0.01 0.01 0.01 -0.03 0.02 0.04 6 1 0.04 0.00 0.02 0.01 -0.01 0.01 -0.03 -0.03 0.01 7 1 0.04 -0.05 0.00 0.04 -0.03 -0.02 0.14 -0.09 -0.11 8 1 -0.03 -0.02 -0.01 -0.01 0.00 0.02 -0.01 0.04 0.12 9 1 -0.06 -0.01 0.00 -0.03 0.00 0.01 0.01 0.02 0.06 10 8 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 11 8 -0.04 0.02 -0.05 -0.02 0.01 -0.03 -0.03 0.04 -0.05 12 8 0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.03 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 14 8 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 0.03 -0.01 15 1 0.00 0.05 0.00 -0.01 0.05 0.00 -0.03 0.17 0.01 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 17 8 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 20 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 21 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 22 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.02 0.02 -0.10 -0.03 0.04 0.00 -0.11 0.05 0.11 24 6 0.28 0.06 0.06 0.15 0.12 0.05 -0.04 0.12 -0.11 25 6 -0.14 0.03 0.03 -0.04 -0.01 0.02 0.07 -0.07 0.09 26 6 -0.08 -0.07 0.00 -0.05 -0.01 0.00 -0.04 0.06 -0.08 27 6 0.14 0.07 0.08 0.09 0.00 0.03 0.13 -0.11 0.03 28 1 -0.08 -0.23 -0.13 -0.12 -0.02 0.09 -0.18 0.17 0.25 29 1 -0.17 -0.01 0.06 0.00 -0.07 -0.04 0.03 -0.04 0.14 30 1 -0.12 -0.14 0.02 -0.04 0.06 0.02 -0.02 0.35 0.01 31 1 0.19 0.17 0.18 0.15 -0.06 0.02 0.26 -0.27 -0.01 32 1 0.30 -0.19 -0.05 0.09 0.09 0.01 -0.08 0.28 -0.05 33 8 -0.08 -0.10 0.04 -0.07 -0.10 0.00 -0.02 -0.05 -0.03 34 8 -0.09 0.02 -0.06 -0.08 0.02 -0.03 0.02 -0.01 0.09 35 8 0.03 0.02 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 36 1 -0.03 -0.25 -0.14 0.00 -0.10 -0.04 -0.04 -0.02 -0.04 37 8 0.02 0.00 -0.02 0.02 -0.01 -0.01 0.02 -0.02 -0.01 38 1 -0.01 0.07 0.04 -0.02 0.06 0.06 -0.11 0.19 0.22 39 6 0.04 -0.01 0.05 0.00 0.00 0.01 -0.01 -0.01 -0.02 40 8 0.00 0.03 0.00 -0.01 -0.03 -0.02 -0.02 -0.06 -0.03 41 8 0.01 0.01 -0.02 0.00 0.01 0.00 0.01 0.01 0.00 42 6 -0.01 -0.03 -0.01 0.01 0.02 0.01 0.02 0.05 0.02 43 1 -0.01 -0.04 -0.03 0.00 0.01 0.00 0.01 0.04 0.01 44 1 -0.01 -0.03 -0.03 0.01 0.01 0.01 0.02 0.03 0.02 45 1 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 46 6 0.04 0.01 -0.01 0.00 -0.05 -0.06 -0.08 0.01 -0.03 47 6 -0.05 -0.02 0.03 -0.07 0.04 0.02 0.02 -0.02 0.00 48 6 0.04 0.00 0.04 -0.12 -0.01 -0.08 0.04 0.02 0.00 49 6 -0.03 -0.01 0.02 0.17 -0.08 0.00 -0.03 0.04 -0.04 50 6 -0.02 0.02 0.00 0.05 0.04 0.01 0.08 -0.04 -0.03 51 1 0.01 -0.03 -0.04 -0.03 -0.26 -0.10 -0.05 0.11 0.01 52 1 0.12 0.01 0.05 -0.31 -0.03 -0.15 0.10 0.03 0.04 53 1 -0.05 -0.01 0.03 0.32 -0.20 -0.02 -0.14 0.16 -0.05 54 1 -0.07 0.00 0.00 0.05 0.24 0.04 0.04 -0.10 -0.04 55 1 -0.02 -0.02 0.03 -0.06 -0.03 -0.02 0.02 -0.07 -0.03 56 8 0.02 -0.02 0.00 0.00 0.01 0.02 0.01 -0.01 0.01 57 8 -0.06 0.03 -0.10 0.14 0.00 0.05 -0.03 0.00 -0.01 58 8 0.01 0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.02 59 1 0.01 0.00 -0.07 -0.04 -0.10 0.30 0.00 0.03 -0.09 60 8 0.02 0.01 -0.03 -0.03 0.00 0.04 -0.01 -0.01 0.02 61 1 -0.04 -0.02 0.03 0.00 0.03 0.00 0.02 0.01 0.00 62 6 -0.03 0.00 0.01 -0.04 0.01 0.02 0.04 0.01 0.00 63 8 0.00 0.01 0.00 -0.01 0.06 0.03 -0.01 -0.01 0.00 64 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 65 6 0.00 -0.01 0.00 0.02 -0.06 -0.01 0.00 0.01 0.00 66 1 0.00 -0.02 -0.01 0.02 -0.07 -0.03 -0.01 0.02 0.01 67 1 0.00 -0.01 -0.01 0.02 -0.02 -0.03 0.00 0.00 0.01 68 1 0.01 0.00 0.00 -0.01 0.02 -0.01 0.01 -0.02 0.00 69 6 0.03 0.13 -0.06 -0.09 -0.10 0.05 0.02 0.02 -0.01 70 6 -0.02 0.06 -0.02 0.02 -0.04 0.01 -0.01 0.01 0.00 71 6 0.02 -0.06 0.02 -0.01 0.04 0.00 0.00 0.00 -0.01 72 6 -0.11 0.01 0.00 0.10 -0.03 -0.05 -0.03 0.00 0.02 73 6 0.07 -0.01 0.17 -0.02 0.00 -0.12 0.00 0.01 0.02 74 1 0.08 -0.01 -0.24 -0.15 0.02 0.22 0.04 -0.01 -0.06 75 1 0.03 -0.04 0.00 -0.04 0.01 0.05 0.01 0.01 -0.02 76 1 -0.09 0.14 0.02 0.07 -0.11 -0.06 -0.02 0.01 0.02 77 1 0.08 -0.04 0.12 -0.01 0.07 -0.02 -0.01 -0.01 -0.01 78 1 0.00 0.03 -0.02 -0.01 -0.03 0.02 0.00 0.01 0.00 79 8 -0.01 -0.10 0.03 0.03 0.09 -0.02 -0.01 -0.02 0.01 80 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.02 0.02 -0.02 -0.02 -0.02 0.02 0.01 0.01 -0.01 82 8 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 83 1 0.03 0.03 0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.00 84 8 0.06 -0.02 -0.04 -0.07 0.02 0.05 0.02 -0.01 -0.01 85 1 -0.03 0.05 0.12 -0.01 -0.06 -0.06 0.01 0.02 0.00 86 6 0.04 -0.05 0.03 -0.02 0.03 -0.02 0.00 -0.01 0.00 87 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 88 8 -0.01 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 89 1 -0.01 0.02 -0.02 0.01 -0.02 0.02 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 1104.2637 1106.8525 1108.1770 Red. masses -- 3.3688 3.2552 3.1793 Frc consts -- 2.4203 2.3497 2.3004 IR Inten -- 36.7084 149.8601 17.7415 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.07 0.01 0.01 0.01 0.00 0.00 0.00 2 6 0.03 0.01 -0.04 0.01 0.01 -0.01 0.00 0.00 0.00 3 6 0.15 -0.01 0.02 -0.04 -0.02 0.01 0.00 0.00 0.00 4 6 -0.12 0.20 0.08 0.02 -0.04 -0.02 0.00 0.00 0.00 5 6 0.04 -0.06 -0.09 -0.01 0.01 0.02 0.00 0.00 0.00 6 1 0.19 -0.14 0.17 -0.08 -0.02 -0.01 0.01 0.00 0.00 7 1 -0.23 0.30 0.21 0.10 -0.06 -0.09 -0.01 0.00 0.01 8 1 0.00 -0.09 -0.26 0.01 0.04 0.10 0.00 0.00 -0.01 9 1 -0.10 -0.02 -0.11 0.04 0.03 0.04 0.00 0.00 0.00 10 8 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 11 8 -0.08 0.00 -0.02 0.01 -0.02 0.01 0.00 0.00 0.00 12 8 -0.02 0.02 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 13 1 -0.05 -0.13 0.13 0.01 0.01 0.00 0.00 0.00 0.00 14 8 -0.01 -0.07 0.03 0.00 0.02 -0.01 0.00 0.00 0.00 15 1 0.10 -0.53 -0.03 -0.02 0.11 0.01 0.00 -0.01 0.00 16 6 -0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.12 -0.08 0.05 -0.01 0.01 -0.01 0.00 0.00 0.00 18 8 -0.05 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.09 0.09 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 1 -0.10 0.10 -0.04 0.02 -0.01 0.01 0.00 0.00 0.00 21 1 -0.06 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.06 -0.05 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 23 6 0.00 0.01 -0.02 0.07 0.02 -0.10 -0.01 0.00 0.02 24 6 0.00 0.05 -0.03 -0.08 0.06 0.08 0.01 -0.02 -0.02 25 6 0.04 0.00 0.03 0.09 0.05 -0.09 -0.02 -0.01 0.01 26 6 -0.03 0.05 0.01 0.02 -0.09 0.03 0.00 0.01 -0.01 27 6 0.03 -0.02 0.03 -0.04 0.07 0.04 0.00 -0.01 -0.01 28 1 -0.01 -0.03 -0.02 0.12 -0.07 -0.19 -0.01 0.02 0.03 29 1 0.01 0.01 0.06 0.12 0.03 -0.13 -0.02 0.00 0.03 30 1 -0.07 0.10 0.06 -0.09 -0.38 0.03 0.02 0.06 -0.01 31 1 0.03 -0.06 0.00 -0.06 0.12 0.06 0.01 -0.02 -0.01 32 1 -0.03 0.03 -0.05 -0.19 0.00 0.01 0.03 -0.01 0.00 33 8 -0.02 -0.03 0.02 -0.01 -0.05 0.03 0.01 0.01 -0.01 34 8 -0.03 0.01 0.04 -0.09 0.03 0.04 0.02 0.00 0.00 35 8 -0.02 -0.02 -0.01 -0.02 -0.04 -0.03 0.00 0.01 0.01 36 1 0.00 0.02 0.02 0.08 0.23 0.18 -0.02 -0.04 -0.03 37 8 0.03 -0.03 -0.02 -0.03 0.03 0.02 0.00 0.00 0.00 38 1 -0.03 0.07 0.08 0.05 -0.10 -0.12 -0.01 0.01 0.02 39 6 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.00 -0.01 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 -0.01 -0.01 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 43 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 46 6 -0.05 0.00 -0.03 -0.12 0.00 -0.12 0.03 0.00 0.04 47 6 0.00 -0.01 0.01 0.01 -0.04 0.03 -0.03 -0.03 0.01 48 6 0.01 0.02 -0.01 0.03 0.07 -0.04 0.05 0.00 -0.02 49 6 0.00 0.01 -0.02 -0.01 -0.01 -0.04 0.00 0.04 -0.04 50 6 0.07 -0.02 -0.02 0.21 -0.03 -0.02 -0.04 -0.03 0.01 51 1 -0.04 0.03 -0.02 -0.14 0.02 -0.14 0.04 0.07 0.06 52 1 0.05 0.02 0.00 0.17 0.08 -0.02 0.01 0.00 -0.01 53 1 -0.06 0.08 -0.03 -0.17 0.23 -0.10 -0.01 0.03 -0.03 54 1 0.06 -0.04 -0.02 0.27 -0.10 -0.03 -0.07 -0.05 0.00 55 1 0.00 -0.06 -0.02 0.00 -0.21 -0.07 -0.07 -0.02 0.01 56 8 0.01 0.00 0.01 0.01 0.00 0.04 0.00 0.01 -0.02 57 8 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.03 58 8 -0.01 -0.01 0.01 -0.02 -0.02 0.04 -0.01 -0.01 0.03 59 1 0.00 0.00 -0.01 -0.02 -0.01 0.02 0.00 0.03 -0.12 60 8 -0.01 -0.01 0.02 -0.02 -0.01 0.03 -0.01 0.00 0.02 61 1 0.01 0.01 0.00 0.06 0.04 -0.05 0.01 0.00 0.02 62 6 0.02 0.01 0.00 0.03 0.02 0.01 0.00 0.00 -0.01 63 8 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 -0.01 0.00 64 8 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 0.00 66 1 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.01 0.00 67 1 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 68 1 0.00 -0.02 0.00 0.00 -0.04 -0.01 0.00 0.01 0.00 69 6 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.16 -0.05 0.08 70 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 -0.06 71 6 0.00 0.00 0.00 0.02 -0.01 0.02 0.09 -0.10 0.15 72 6 -0.01 0.00 0.01 -0.03 0.03 0.01 -0.03 0.19 -0.09 73 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.11 -0.15 -0.05 74 1 0.00 -0.01 -0.01 -0.03 -0.01 0.01 -0.24 0.04 0.24 75 1 0.01 0.00 -0.01 0.02 -0.01 0.00 0.06 -0.14 0.17 76 1 -0.01 0.01 0.01 -0.03 0.08 0.02 -0.03 0.55 0.01 77 1 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.15 -0.18 -0.08 78 1 0.00 0.00 0.00 -0.03 0.01 0.01 -0.20 0.03 0.05 79 8 0.00 0.00 0.00 0.01 0.01 0.00 0.06 0.06 0.00 80 8 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 -0.01 81 1 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.10 -0.11 0.12 82 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.03 -0.02 83 1 0.00 0.00 0.00 0.02 0.02 0.01 0.19 0.17 0.07 84 8 0.01 0.00 0.00 0.02 -0.01 -0.01 0.01 -0.01 0.00 85 1 0.00 0.01 0.00 -0.01 0.02 0.04 -0.14 0.03 0.24 86 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 89 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 139 140 141 A A A Frequencies -- 1113.0866 1113.8156 1119.3679 Red. masses -- 4.1429 2.8115 3.9488 Frc consts -- 3.0242 2.0550 2.9152 IR Inten -- 67.5350 29.3234 18.2461 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 -0.08 0.03 0.05 0.01 -0.01 -0.01 2 6 0.02 0.03 -0.03 -0.05 -0.07 0.07 0.01 0.01 -0.01 3 6 -0.01 -0.07 0.04 0.04 0.16 -0.09 0.00 -0.02 0.01 4 6 0.00 -0.01 -0.01 -0.01 0.04 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 6 1 -0.09 -0.13 0.06 0.24 0.31 -0.13 -0.04 -0.05 0.02 7 1 0.17 0.00 -0.13 -0.43 0.00 0.35 0.07 0.00 -0.05 8 1 0.04 0.07 0.15 -0.11 -0.18 -0.39 0.02 0.03 0.06 9 1 0.03 0.05 0.03 -0.08 -0.14 -0.08 0.01 0.02 0.00 10 8 -0.03 -0.01 0.01 0.07 0.02 -0.02 -0.01 0.00 0.00 11 8 -0.02 -0.01 0.01 0.04 0.03 -0.03 0.00 -0.01 0.01 12 8 0.00 0.05 -0.02 -0.01 -0.13 0.05 0.00 0.02 -0.01 13 1 -0.01 -0.04 0.06 0.02 0.09 -0.15 0.00 -0.01 0.02 14 8 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 -0.01 -0.05 -0.01 0.00 0.00 0.00 16 6 -0.01 0.01 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 17 8 0.03 -0.02 0.01 -0.06 0.04 -0.02 0.01 -0.01 0.00 18 8 -0.01 0.01 0.00 0.03 -0.01 0.01 -0.01 0.00 0.00 19 6 -0.02 0.02 0.00 0.04 -0.04 0.00 -0.01 0.01 0.00 20 1 -0.02 0.02 -0.01 0.05 -0.05 0.01 -0.01 0.01 0.00 21 1 -0.01 0.00 0.00 0.03 0.00 0.01 -0.01 0.00 0.00 22 1 0.02 -0.01 0.00 -0.04 0.03 0.01 0.01 -0.01 0.00 23 6 0.01 0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 24 6 -0.02 0.01 -0.03 -0.02 0.01 -0.01 0.03 -0.02 0.02 25 6 0.03 0.03 0.03 -0.03 -0.08 -0.03 -0.04 -0.03 -0.01 26 6 0.00 0.03 0.00 0.00 -0.04 -0.02 0.02 -0.01 0.00 27 6 -0.01 -0.02 0.00 0.04 0.00 0.01 -0.01 0.01 -0.01 28 1 0.00 0.02 0.02 -0.04 0.00 0.01 0.00 0.00 0.01 29 1 -0.01 0.06 0.08 0.00 -0.08 -0.06 -0.03 -0.06 -0.03 30 1 -0.03 0.03 0.03 0.05 0.05 -0.05 0.06 0.00 -0.04 31 1 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 0.03 0.00 32 1 0.00 0.00 -0.02 -0.04 0.08 0.02 0.02 -0.01 0.01 33 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 34 8 0.03 -0.03 0.01 -0.03 0.01 0.02 -0.02 0.02 -0.02 35 8 -0.02 -0.02 -0.02 0.03 0.05 0.03 0.02 0.02 0.02 36 1 0.00 0.02 0.02 0.01 -0.01 -0.03 0.00 -0.06 -0.04 37 8 0.01 -0.01 -0.01 -0.01 0.02 0.01 -0.01 0.01 0.01 38 1 -0.02 0.02 0.04 -0.01 0.02 0.00 0.01 -0.03 -0.04 39 6 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.04 -0.02 -0.06 -0.05 -0.01 -0.04 0.01 0.02 -0.02 47 6 0.09 0.03 -0.05 0.03 0.01 -0.01 0.02 0.11 -0.01 48 6 -0.12 0.00 0.08 -0.03 0.01 0.01 -0.03 -0.05 -0.02 49 6 -0.08 -0.15 0.25 -0.02 -0.04 0.05 0.09 0.04 -0.10 50 6 0.04 0.17 -0.02 0.08 0.03 -0.02 -0.02 -0.05 0.01 51 1 -0.11 -0.18 -0.13 -0.06 -0.04 -0.06 0.03 0.02 0.01 52 1 0.28 0.01 0.04 0.10 0.02 0.01 -0.22 -0.05 0.01 53 1 -0.10 -0.19 0.29 -0.07 0.01 0.05 0.09 0.09 -0.13 54 1 0.08 0.23 -0.01 0.10 0.02 -0.02 -0.08 -0.08 0.01 55 1 0.16 0.01 -0.06 0.05 -0.04 -0.04 0.05 0.11 -0.01 56 8 0.01 -0.02 0.03 0.01 -0.01 0.02 0.02 -0.05 0.02 57 8 -0.06 -0.01 0.04 -0.02 0.00 0.01 0.00 -0.02 0.05 58 8 0.03 0.02 -0.09 0.00 0.00 -0.01 0.00 0.01 0.01 59 1 0.00 -0.13 0.35 -0.01 -0.04 0.10 0.00 0.01 -0.02 60 8 0.08 0.03 -0.16 0.01 0.00 -0.03 -0.03 -0.01 0.07 61 1 -0.10 -0.06 -0.01 -0.01 -0.01 -0.01 0.03 0.05 -0.02 62 6 -0.02 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.01 63 8 0.00 0.02 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 65 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 66 1 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 67 1 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 68 1 -0.01 0.02 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 69 6 0.01 -0.01 0.02 0.01 -0.01 0.00 0.07 0.00 -0.03 70 6 -0.01 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 -0.08 -0.07 71 6 0.05 0.02 0.06 0.02 0.01 0.02 0.12 0.22 0.10 72 6 -0.04 0.07 0.02 -0.02 0.03 0.02 -0.11 0.04 0.14 73 6 0.00 -0.04 -0.03 0.00 -0.01 -0.01 -0.07 0.01 -0.01 74 1 -0.02 0.02 0.07 0.00 0.00 0.01 0.11 -0.02 -0.09 75 1 0.07 0.04 0.03 0.03 0.03 0.00 0.22 0.38 -0.03 76 1 -0.05 0.10 0.06 -0.04 0.02 0.04 -0.23 -0.23 0.25 77 1 0.03 -0.11 -0.10 0.00 -0.04 -0.05 -0.02 -0.17 -0.22 78 1 -0.09 -0.01 0.03 -0.04 -0.01 0.01 -0.18 -0.11 0.08 79 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.02 0.01 80 8 0.02 0.02 -0.01 0.01 0.01 0.00 0.03 0.04 -0.01 81 1 -0.06 -0.06 0.07 -0.02 -0.02 0.03 -0.16 -0.15 0.19 82 8 -0.04 -0.03 -0.02 -0.02 -0.01 -0.01 -0.12 -0.11 -0.07 83 1 0.07 0.06 0.02 0.02 0.01 0.00 0.07 0.06 -0.02 84 8 0.03 -0.01 -0.02 0.02 -0.01 -0.02 0.11 -0.03 -0.08 85 1 -0.02 0.01 0.06 0.00 0.00 0.02 0.03 -0.03 0.05 86 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 142 143 144 A A A Frequencies -- 1121.6809 1131.1025 1133.7841 Red. masses -- 4.3578 4.4665 3.9245 Frc consts -- 3.2304 3.3669 2.9723 IR Inten -- 232.9642 135.4038 3.8075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 -0.01 0.00 0.01 0.03 -0.01 -0.02 2 6 -0.01 -0.01 0.05 -0.01 -0.01 -0.01 0.05 0.04 0.04 3 6 -0.02 0.07 -0.05 0.01 -0.01 0.01 -0.03 0.05 -0.05 4 6 0.02 0.00 -0.01 -0.01 0.01 0.00 0.03 -0.03 -0.01 5 6 -0.01 0.01 0.01 0.00 0.00 -0.01 -0.01 0.02 0.02 6 1 0.07 0.15 -0.08 0.04 -0.02 0.03 -0.14 0.11 -0.17 7 1 -0.18 -0.04 0.14 -0.01 0.02 0.01 -0.01 -0.09 0.00 8 1 -0.06 -0.08 -0.15 -0.01 -0.02 -0.05 0.03 0.07 0.18 9 1 -0.01 -0.02 0.02 -0.01 -0.02 -0.03 0.07 0.08 0.13 10 8 0.03 -0.01 -0.02 0.01 0.01 0.00 -0.02 -0.02 -0.01 11 8 0.02 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.04 0.05 12 8 0.00 -0.06 0.03 0.00 0.01 0.00 0.00 -0.05 0.02 13 1 0.01 0.05 -0.07 -0.01 -0.01 0.01 0.03 0.05 -0.07 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 -0.03 0.09 0.01 0.01 -0.05 0.00 -0.05 0.20 0.01 16 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 17 8 -0.03 0.02 -0.01 -0.01 0.00 0.00 0.03 -0.01 0.01 18 8 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 19 6 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.02 0.02 0.00 20 1 0.05 -0.03 0.01 0.01 -0.01 0.00 -0.03 0.03 -0.01 21 1 0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 22 1 -0.01 0.03 0.00 -0.01 0.01 0.00 0.04 -0.03 0.00 23 6 -0.01 -0.01 -0.04 0.00 0.03 0.00 0.02 -0.09 -0.02 24 6 -0.04 0.11 0.01 -0.02 0.02 0.01 0.05 -0.06 -0.05 25 6 0.17 0.22 0.02 0.02 0.01 0.00 -0.05 -0.07 0.00 26 6 -0.16 0.06 0.13 0.03 -0.05 -0.04 -0.10 0.19 0.12 27 6 0.02 0.04 0.04 0.02 -0.01 0.02 -0.08 0.04 -0.08 28 1 0.01 -0.16 -0.12 0.01 0.06 0.00 -0.03 -0.20 -0.01 29 1 0.20 0.28 -0.02 0.01 0.02 0.01 -0.05 -0.07 0.00 30 1 -0.35 -0.08 0.27 0.03 -0.10 -0.06 -0.10 0.38 0.19 31 1 -0.02 -0.14 -0.09 0.06 0.01 0.06 -0.23 -0.04 -0.21 32 1 -0.01 -0.03 -0.04 -0.04 0.03 0.01 0.09 -0.11 -0.06 33 8 -0.03 -0.08 0.00 0.00 -0.02 0.00 0.02 0.07 0.01 34 8 0.10 -0.05 -0.02 0.02 -0.01 0.00 -0.10 0.04 0.03 35 8 -0.10 -0.14 -0.09 -0.01 -0.01 -0.01 0.02 0.03 0.03 36 1 0.05 0.24 0.22 0.00 0.03 0.01 -0.01 -0.07 -0.04 37 8 0.10 -0.09 -0.07 -0.03 0.03 0.02 0.11 -0.11 -0.08 38 1 -0.02 0.07 0.13 0.01 -0.02 -0.05 -0.04 0.08 0.17 39 6 0.02 0.00 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 40 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 0.05 0.03 41 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 42 6 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.03 -0.04 0.00 43 1 0.00 -0.03 -0.02 0.00 0.01 0.01 0.01 -0.05 -0.02 44 1 0.00 -0.01 -0.02 0.00 0.01 0.01 -0.01 -0.04 -0.04 45 1 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.04 0.07 0.02 46 6 0.04 0.02 0.04 -0.01 0.01 -0.02 -0.04 -0.03 -0.01 47 6 0.00 0.02 -0.01 0.01 -0.02 -0.03 -0.03 -0.08 0.04 48 6 -0.01 -0.03 0.02 0.01 -0.01 0.07 0.03 0.05 -0.03 49 6 0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.03 -0.01 0.02 50 6 -0.11 0.01 0.04 0.00 0.00 0.01 0.11 -0.02 -0.05 51 1 0.03 0.03 0.03 -0.03 0.00 -0.04 0.00 0.05 0.03 52 1 -0.08 -0.03 0.03 -0.01 0.00 0.10 0.12 0.05 -0.07 53 1 0.07 -0.03 -0.03 0.01 0.03 -0.05 -0.08 0.00 0.05 54 1 -0.12 0.02 0.04 -0.01 -0.03 0.01 0.16 -0.01 -0.05 55 1 0.01 0.08 0.02 0.06 -0.01 -0.02 -0.07 -0.12 0.02 56 8 0.00 -0.01 -0.01 0.00 0.00 0.02 -0.01 0.04 -0.01 57 8 0.00 0.00 0.01 -0.04 0.02 -0.03 0.04 0.02 -0.04 58 8 0.01 0.01 -0.01 0.02 0.01 -0.03 -0.01 -0.02 0.03 59 1 0.01 0.02 -0.04 0.02 0.02 -0.08 -0.01 -0.01 0.01 60 8 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 61 1 0.03 0.01 -0.01 0.03 0.03 -0.04 -0.01 -0.04 0.04 62 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.02 0.01 0.00 63 8 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.01 0.03 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 67 1 -0.01 0.01 0.02 0.00 0.01 0.01 0.00 -0.02 -0.01 68 1 -0.03 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 69 6 0.01 0.01 -0.01 0.05 0.16 -0.01 -0.01 0.03 0.00 70 6 0.00 -0.01 -0.01 0.08 -0.04 -0.06 0.02 -0.02 -0.02 71 6 0.02 0.04 0.02 0.07 0.16 0.14 0.03 0.08 0.03 72 6 -0.02 0.01 0.02 0.20 -0.03 -0.22 0.03 -0.03 -0.04 73 6 -0.01 0.00 0.00 -0.01 -0.10 0.06 0.01 -0.01 0.03 74 1 0.02 0.00 -0.01 0.17 0.20 -0.08 0.04 0.02 -0.06 75 1 0.04 0.06 0.00 -0.04 0.06 0.29 0.01 0.09 0.06 76 1 -0.04 -0.03 0.04 0.22 -0.19 -0.29 0.01 -0.15 -0.03 77 1 0.01 -0.04 -0.04 -0.01 0.09 0.30 -0.01 0.04 0.08 78 1 -0.04 -0.02 0.02 0.02 -0.14 0.02 -0.02 -0.05 0.02 79 8 0.00 -0.01 0.00 -0.03 -0.08 0.01 0.00 -0.01 0.00 80 8 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 81 1 -0.03 -0.03 0.04 -0.08 -0.11 0.10 -0.04 -0.05 0.05 82 8 -0.02 -0.02 -0.01 -0.09 -0.08 -0.05 -0.03 -0.03 -0.02 83 1 0.02 0.02 0.00 0.22 0.20 0.05 0.04 0.04 0.00 84 8 0.02 -0.01 -0.01 -0.15 0.04 0.12 -0.02 0.01 0.02 85 1 0.01 0.00 0.01 0.02 -0.04 -0.18 0.01 -0.02 -0.04 86 6 0.00 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 0.01 87 8 0.00 0.00 0.00 0.03 0.02 -0.01 0.00 0.01 0.00 88 8 0.00 0.00 0.00 -0.03 -0.03 -0.01 -0.01 0.00 0.00 89 1 0.00 0.00 0.00 0.03 0.06 -0.13 0.01 0.01 -0.03 145 146 147 A A A Frequencies -- 1134.4719 1140.6434 1150.0465 Red. masses -- 4.2384 3.0637 3.4548 Frc consts -- 3.2139 2.3486 2.6922 IR Inten -- 103.8795 68.0642 211.9848 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.09 -0.08 -0.11 0.01 -0.01 -0.01 2 6 0.02 0.02 0.01 0.01 0.01 0.07 0.05 0.02 0.05 3 6 -0.01 0.02 -0.02 0.00 0.11 -0.11 -0.01 0.06 -0.05 4 6 0.01 -0.01 0.00 0.05 -0.01 0.03 0.02 0.00 0.00 5 6 0.00 0.01 0.01 -0.03 0.03 0.01 -0.01 0.01 0.01 6 1 -0.06 0.04 -0.07 -0.09 0.24 -0.29 0.01 0.19 -0.17 7 1 0.01 -0.04 -0.01 -0.05 -0.10 0.08 -0.16 -0.07 0.12 8 1 0.02 0.04 0.10 0.09 0.17 0.44 -0.01 0.00 0.03 9 1 0.01 0.04 0.05 -0.01 0.08 0.22 0.19 0.05 0.13 10 8 -0.01 -0.01 0.00 -0.06 -0.01 0.02 0.00 -0.01 -0.01 11 8 0.00 -0.02 0.02 -0.03 0.01 -0.04 -0.02 0.01 -0.02 12 8 0.00 -0.02 0.01 0.00 -0.09 0.04 0.00 -0.05 0.02 13 1 0.01 0.02 -0.02 0.05 0.09 -0.12 0.03 0.08 -0.10 14 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 15 1 -0.02 0.08 0.00 -0.08 0.28 0.01 -0.04 0.16 0.01 16 6 -0.01 0.00 -0.01 -0.04 0.00 -0.05 -0.01 0.00 -0.01 17 8 0.02 -0.01 0.01 0.13 -0.08 0.06 0.01 -0.01 0.01 18 8 -0.01 0.00 0.00 -0.06 0.03 -0.01 -0.01 0.00 0.00 19 6 -0.01 0.01 0.00 -0.07 0.10 0.03 0.00 0.01 0.00 20 1 -0.02 0.02 -0.01 -0.22 0.17 -0.10 -0.05 0.03 -0.01 21 1 -0.01 -0.01 0.00 -0.05 -0.06 -0.07 0.01 -0.02 -0.01 22 1 0.03 -0.02 0.00 0.20 -0.22 0.01 0.01 -0.04 0.00 23 6 0.00 -0.03 -0.01 -0.03 0.01 0.03 0.07 0.06 -0.05 24 6 0.02 -0.01 0.00 -0.05 0.03 0.02 0.09 -0.08 -0.01 25 6 -0.03 -0.04 -0.03 0.00 -0.01 -0.06 0.06 0.13 0.21 26 6 -0.05 0.05 0.06 0.01 -0.09 0.00 0.11 0.06 -0.14 27 6 -0.02 0.04 -0.03 0.06 0.01 0.03 -0.12 -0.13 0.04 28 1 -0.02 -0.10 -0.01 -0.02 0.03 0.02 0.13 0.20 -0.05 29 1 0.00 -0.07 -0.08 0.03 -0.03 -0.09 -0.02 0.25 0.34 30 1 -0.04 0.09 0.07 0.02 -0.15 -0.03 0.15 0.17 -0.14 31 1 -0.07 -0.01 -0.09 0.08 0.00 0.02 -0.13 0.01 0.12 32 1 0.02 -0.01 -0.01 -0.06 0.11 0.06 0.10 -0.26 -0.09 33 8 0.00 0.02 0.01 0.00 -0.01 -0.02 0.01 -0.01 0.02 34 8 -0.04 0.02 0.00 0.05 -0.02 -0.01 -0.08 0.04 0.00 35 8 0.02 0.02 0.02 0.02 0.01 0.01 -0.08 -0.08 -0.05 36 1 0.02 0.00 0.00 0.04 0.10 0.05 -0.14 -0.28 -0.16 37 8 0.04 -0.04 -0.03 -0.03 0.04 0.02 -0.03 0.02 0.03 38 1 0.00 0.01 0.04 0.00 -0.02 -0.04 -0.01 -0.02 -0.02 39 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 40 8 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 42 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 -0.01 43 1 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 0.04 0.03 44 1 0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 0.02 0.04 45 1 0.02 0.03 0.01 0.00 0.00 0.00 -0.04 -0.09 -0.03 46 6 -0.03 0.03 -0.08 0.01 0.00 0.02 -0.01 0.00 -0.02 47 6 0.14 0.19 -0.12 -0.01 -0.01 0.00 0.02 0.03 0.01 48 6 -0.09 -0.10 0.09 0.00 0.00 0.01 0.00 0.00 -0.03 49 6 0.07 0.03 -0.09 -0.01 0.00 0.01 0.02 0.00 -0.01 50 6 0.04 -0.04 0.00 -0.04 0.01 0.02 0.04 -0.02 -0.03 51 1 -0.04 -0.03 -0.09 0.00 -0.01 0.00 0.01 0.01 0.00 52 1 -0.24 -0.07 0.22 0.01 0.00 0.00 -0.03 0.00 -0.03 53 1 0.08 0.18 -0.20 0.01 -0.02 0.01 -0.02 0.01 0.01 54 1 -0.05 -0.14 -0.01 -0.03 0.01 0.02 -0.02 0.01 -0.02 55 1 0.26 0.17 -0.13 -0.02 0.00 0.01 0.03 0.02 -0.01 56 8 0.04 -0.09 0.07 0.00 0.01 -0.01 0.01 -0.02 0.01 57 8 -0.15 -0.04 0.08 0.01 0.00 0.00 -0.01 -0.01 0.01 58 8 0.03 0.04 -0.06 0.00 0.00 0.00 -0.01 0.00 0.02 59 1 0.02 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.03 60 8 -0.03 -0.02 0.07 0.00 0.00 -0.01 -0.01 0.00 0.01 61 1 0.07 0.11 -0.11 0.00 0.00 -0.01 -0.04 -0.01 0.03 62 6 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.01 0.01 63 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 67 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 68 1 0.01 -0.03 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 69 6 0.07 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 70 6 0.00 0.05 0.01 0.00 0.00 0.00 0.00 0.01 0.00 71 6 -0.04 -0.14 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 72 6 0.06 0.08 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 73 6 -0.02 -0.05 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 74 1 0.01 0.08 0.12 0.00 -0.01 0.00 0.01 0.01 0.00 75 1 -0.09 -0.25 0.02 0.01 0.01 0.00 -0.01 -0.02 0.00 76 1 0.14 0.33 -0.11 -0.01 -0.02 0.01 0.01 0.03 0.00 77 1 -0.01 -0.03 -0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 78 1 0.09 0.08 -0.06 -0.01 0.00 0.01 0.02 0.01 -0.01 79 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.08 0.08 -0.09 -0.01 -0.01 0.01 0.01 0.01 -0.01 82 8 0.04 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.01 0.00 84 8 -0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 1157.3994 1175.2906 1177.9202 Red. masses -- 3.8874 4.7681 4.4724 Frc consts -- 3.0682 3.8804 3.6561 IR Inten -- 49.5774 136.5878 52.6648 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.01 0.00 0.00 0.02 0.01 0.00 0.09 0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.02 -0.02 -0.02 0.02 -0.03 -0.07 0.08 -0.11 7 1 -0.01 -0.01 0.01 -0.01 0.00 0.00 -0.05 -0.03 0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.03 0.01 0.01 0.05 0.01 0.02 0.22 0.08 0.07 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 11 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 13 1 0.00 0.01 -0.01 0.01 0.01 -0.01 0.02 0.04 -0.05 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 20 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.10 -0.07 0.05 21 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.05 0.04 22 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.08 0.11 -0.01 23 6 0.02 0.01 -0.02 0.04 0.01 -0.05 0.14 0.05 -0.18 24 6 0.01 -0.01 0.00 0.00 0.05 -0.02 -0.01 0.23 -0.08 25 6 0.00 0.00 0.02 -0.01 -0.04 0.00 -0.03 -0.16 -0.01 26 6 0.01 0.01 -0.02 0.02 0.02 -0.02 0.06 0.07 -0.04 27 6 -0.02 -0.01 0.00 -0.04 0.00 0.00 -0.13 0.02 0.00 28 1 0.02 0.02 -0.01 0.03 0.00 -0.05 0.14 -0.03 -0.21 29 1 0.00 0.01 0.03 -0.03 -0.07 0.02 -0.14 -0.29 0.05 30 1 0.02 0.03 -0.02 0.05 0.07 -0.03 0.20 0.28 -0.12 31 1 -0.03 0.01 0.01 -0.05 0.03 0.01 -0.18 0.07 0.00 32 1 0.01 -0.03 -0.01 -0.05 0.05 -0.04 -0.24 0.23 -0.16 33 8 0.00 0.00 0.01 -0.02 -0.04 0.03 -0.10 -0.15 0.10 34 8 -0.03 0.01 0.01 0.02 -0.01 0.02 0.13 -0.07 0.05 35 8 0.00 0.00 0.00 0.01 0.01 0.01 0.05 0.05 0.03 36 1 -0.01 -0.03 -0.02 0.01 0.00 0.00 0.04 0.04 0.01 37 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.01 38 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 39 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.03 40 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 43 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.01 0.00 44 1 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.06 0.04 45 1 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 -0.05 -0.07 -0.04 46 6 -0.02 0.01 -0.03 0.00 0.00 0.01 0.01 0.01 0.02 47 6 -0.11 -0.08 -0.11 -0.12 -0.12 0.00 0.03 0.03 0.00 48 6 -0.02 -0.06 0.32 0.02 0.00 0.12 0.00 -0.01 -0.03 49 6 -0.08 0.05 -0.05 -0.06 0.02 0.00 0.01 0.00 0.00 50 6 0.04 -0.03 0.00 0.01 -0.01 0.01 -0.08 0.02 0.03 51 1 -0.02 -0.07 -0.04 0.01 -0.06 0.02 -0.01 0.02 0.00 52 1 -0.15 -0.02 0.50 -0.18 0.00 0.16 0.02 -0.01 -0.04 53 1 0.15 0.02 -0.18 0.14 -0.16 -0.01 -0.03 -0.02 0.04 54 1 0.08 -0.10 -0.01 0.10 0.08 0.02 -0.19 0.08 0.04 55 1 -0.18 -0.14 -0.15 -0.18 -0.13 -0.01 0.05 0.06 0.02 56 8 0.00 0.02 0.03 -0.03 0.06 0.00 0.01 -0.01 0.00 57 8 0.03 0.02 -0.01 0.23 0.01 0.05 -0.05 0.00 -0.01 58 8 0.07 0.05 -0.15 0.02 0.01 -0.05 0.00 0.00 0.01 59 1 0.08 0.07 -0.28 0.05 0.07 -0.18 -0.01 0.00 0.01 60 8 0.01 -0.01 0.02 0.01 0.00 -0.01 0.00 0.01 0.00 61 1 0.11 0.05 -0.08 0.02 -0.03 0.02 -0.04 -0.03 0.05 62 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 63 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 64 8 0.00 -0.01 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 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 67 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 68 1 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 69 6 -0.10 -0.08 0.03 0.16 0.08 -0.07 -0.03 -0.02 0.01 70 6 -0.02 -0.04 0.02 -0.02 0.05 -0.02 0.00 -0.01 0.01 71 6 0.00 0.05 -0.03 0.01 -0.10 0.04 0.00 0.02 -0.01 72 6 -0.04 -0.09 0.01 0.01 0.17 0.03 0.00 -0.04 -0.01 73 6 0.12 0.06 0.00 -0.28 -0.05 -0.11 0.06 0.01 0.02 74 1 -0.16 -0.06 0.10 0.13 0.07 -0.04 -0.02 -0.02 0.00 75 1 0.02 0.12 -0.02 0.05 -0.13 -0.10 -0.01 0.03 0.02 76 1 -0.10 -0.22 0.07 0.14 0.38 -0.11 -0.03 -0.07 0.02 77 1 0.21 0.05 0.03 -0.29 -0.16 -0.24 0.06 0.03 0.05 78 1 -0.07 -0.04 0.06 0.01 0.08 -0.04 -0.02 -0.02 0.02 79 8 0.02 0.06 -0.01 -0.03 -0.07 0.02 0.01 0.01 0.00 80 8 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 81 1 -0.03 -0.03 0.04 0.01 0.02 -0.02 -0.01 -0.01 0.01 82 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 83 1 -0.08 -0.07 -0.04 0.09 0.09 0.04 -0.02 -0.02 -0.01 84 8 0.01 0.01 0.00 0.01 -0.03 -0.02 0.00 0.01 0.00 85 1 0.00 0.03 0.02 0.05 -0.05 -0.07 -0.01 0.01 0.01 86 6 0.01 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 87 8 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 88 8 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 89 1 0.01 -0.02 0.01 -0.04 0.02 0.04 0.01 0.00 -0.02 151 152 153 A A A Frequencies -- 1183.9702 1187.8743 1192.4163 Red. masses -- 1.2767 1.2714 1.3990 Frc consts -- 1.0544 1.0570 1.1720 IR Inten -- 0.8982 0.2668 52.3775 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 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.04 -0.08 7 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.06 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 0.06 0.06 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 -0.05 -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 0.00 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 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.10 0.00 20 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.61 -0.27 0.05 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.38 0.50 -0.08 22 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.17 0.24 -0.01 23 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 24 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 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 0.03 -0.01 0.01 28 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 29 1 0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.01 31 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.05 -0.01 0.02 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.01 0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 40 8 -0.04 0.03 -0.04 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 0.08 -0.07 0.09 0.00 0.00 0.00 0.00 0.00 0.01 43 1 -0.38 -0.47 -0.30 0.00 0.00 0.00 0.00 -0.02 -0.01 44 1 0.19 0.63 0.08 0.00 0.00 0.00 0.00 0.01 -0.01 45 1 -0.16 0.16 -0.17 0.00 0.00 0.00 0.01 0.03 0.00 46 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 62 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.06 0.02 -0.02 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 -0.12 -0.05 0.04 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.39 -0.50 -0.16 0.00 0.00 0.00 67 1 0.00 0.00 0.00 -0.12 0.66 0.10 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.27 0.08 -0.09 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 79 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 0.00 154 155 156 A A A Frequencies -- 1197.9549 1200.3644 1214.6778 Red. masses -- 2.4388 1.6164 1.5774 Frc consts -- 2.0621 1.3722 1.3713 IR Inten -- 155.7616 111.2415 65.7037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.04 0.01 -0.01 -0.02 2 6 0.01 0.01 0.00 -0.08 -0.05 0.00 -0.04 -0.02 0.01 3 6 0.00 0.00 0.00 -0.02 -0.02 0.02 0.01 0.00 -0.01 4 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.01 6 1 0.00 0.01 -0.01 0.09 -0.07 0.12 -0.05 0.00 -0.03 7 1 0.00 0.00 0.00 -0.01 0.03 0.02 0.08 0.03 -0.04 8 1 0.00 0.00 0.00 -0.02 -0.02 -0.05 0.02 0.04 0.07 9 1 0.01 0.01 0.01 -0.11 -0.10 -0.10 -0.09 -0.02 0.00 10 8 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 0.01 0.01 11 8 -0.01 0.00 0.00 0.09 0.01 0.01 0.03 0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 -0.03 0.03 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.04 0.01 0.02 -0.07 0.00 16 6 0.00 0.00 0.01 -0.01 -0.02 -0.08 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.03 0.00 -0.03 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 6 0.01 0.00 -0.01 -0.05 0.00 0.11 0.00 0.00 -0.02 20 1 -0.02 0.00 0.02 0.04 0.12 -0.27 0.04 -0.04 0.04 21 1 0.04 -0.03 0.03 -0.35 0.21 -0.31 0.01 0.01 0.04 22 1 -0.05 0.02 0.00 0.61 -0.35 0.05 -0.06 0.06 -0.01 23 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 -0.01 24 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 26 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.04 0.00 -0.02 -0.01 0.00 0.00 28 1 0.00 0.00 0.00 0.02 -0.02 -0.05 0.00 -0.03 -0.02 29 1 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.02 -0.01 30 1 0.00 0.00 0.00 0.03 0.07 -0.02 0.02 0.03 -0.01 31 1 0.01 0.00 0.00 -0.08 0.03 -0.02 -0.03 0.00 -0.02 32 1 0.00 0.01 0.00 -0.02 0.00 -0.03 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 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.01 0.00 -0.01 -0.03 -0.02 -0.01 -0.02 -0.01 37 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 43 1 0.00 0.00 0.00 -0.01 0.03 0.02 -0.01 0.02 0.02 44 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.02 45 1 0.00 0.00 0.00 -0.02 -0.05 -0.02 -0.02 -0.05 -0.02 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.02 0.00 52 1 0.03 0.00 0.02 0.00 0.00 0.00 -0.05 0.00 0.01 53 1 0.00 0.03 -0.02 0.00 0.00 0.00 0.01 -0.03 0.01 54 1 -0.02 -0.03 0.00 -0.01 0.01 0.00 0.02 0.02 0.00 55 1 -0.05 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 58 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.01 0.01 -0.04 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 68 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 69 6 -0.02 -0.03 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.02 70 6 0.18 0.12 -0.07 0.01 0.01 0.00 -0.01 -0.03 0.02 71 6 0.02 0.06 0.04 0.00 0.00 0.00 0.00 0.02 0.00 72 6 -0.02 0.04 0.02 0.00 0.00 0.00 0.00 0.05 -0.01 73 6 0.02 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.03 -0.03 74 1 0.07 0.06 0.03 0.00 0.00 0.00 0.04 -0.05 -0.11 75 1 -0.07 -0.04 0.12 -0.01 0.00 0.01 -0.19 -0.03 0.45 76 1 -0.19 -0.13 0.22 -0.01 -0.01 0.01 -0.15 -0.05 0.17 77 1 -0.02 0.03 0.04 0.00 0.00 0.01 -0.02 -0.01 0.00 78 1 0.55 0.23 -0.39 0.03 0.01 -0.02 0.15 -0.01 -0.10 79 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 80 8 -0.14 -0.14 0.06 -0.01 -0.01 0.00 0.00 0.00 0.01 81 1 0.14 0.20 -0.26 0.01 0.01 -0.02 0.11 0.13 -0.12 82 8 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.03 0.01 -0.02 83 1 0.11 0.10 0.03 0.00 0.00 0.00 -0.34 -0.33 -0.14 84 8 0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.02 85 1 -0.06 0.02 0.14 -0.01 0.00 0.01 -0.10 0.05 0.18 86 6 0.01 0.01 -0.05 0.00 0.00 0.00 -0.05 0.00 0.14 87 8 -0.02 -0.02 0.00 0.00 0.00 0.00 0.06 0.05 -0.03 88 8 0.02 0.02 0.01 0.00 0.00 0.00 -0.04 -0.04 -0.01 89 1 -0.12 -0.03 0.21 -0.01 0.00 0.01 0.21 0.08 -0.41 157 158 159 A A A Frequencies -- 1215.2749 1220.4787 1223.9936 Red. masses -- 1.9731 1.5103 1.4499 Frc consts -- 1.7169 1.3255 1.2798 IR Inten -- 84.2106 9.9452 1.4405 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.14 -0.08 0.05 -0.03 -0.02 0.01 0.01 0.00 0.00 3 6 0.03 0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.01 -0.02 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 -0.19 -0.02 -0.11 -0.07 0.02 -0.06 0.00 0.00 0.00 7 1 0.30 0.10 -0.16 0.11 0.04 -0.06 -0.01 0.00 0.00 8 1 0.09 0.16 0.25 0.02 0.03 0.04 0.00 -0.01 -0.01 9 1 -0.36 -0.09 -0.01 -0.09 -0.02 0.01 0.02 0.01 0.00 10 8 -0.02 0.03 0.03 0.00 0.01 0.01 0.00 0.00 0.00 11 8 0.13 0.04 -0.02 0.03 0.01 -0.01 -0.01 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.01 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 14 8 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.07 -0.26 -0.01 0.03 -0.11 0.00 0.00 0.01 0.00 16 6 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.01 0.03 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 -0.02 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.15 -0.13 0.14 0.01 -0.01 0.01 -0.01 0.01 -0.01 21 1 0.05 0.05 0.12 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.21 0.21 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.00 23 6 -0.01 0.01 -0.02 0.02 0.02 -0.01 0.00 0.00 0.00 24 6 0.01 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 25 6 0.01 0.00 0.03 0.01 0.00 0.02 0.00 0.00 0.00 26 6 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 27 6 -0.03 0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 28 1 0.01 -0.11 -0.09 0.05 0.08 -0.02 0.00 0.00 0.00 29 1 0.09 0.06 -0.02 0.06 0.03 -0.02 0.02 0.01 -0.01 30 1 0.07 0.12 -0.05 0.06 0.03 -0.06 0.01 -0.01 -0.01 31 1 -0.14 -0.01 -0.08 -0.03 -0.05 -0.04 0.01 -0.01 0.00 32 1 -0.02 0.00 -0.04 -0.02 0.01 -0.02 0.01 0.00 0.00 33 8 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 34 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 36 1 -0.04 -0.07 -0.06 -0.02 -0.05 -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 0.00 -0.02 0.00 0.02 -0.03 -0.04 0.01 -0.01 -0.01 39 6 0.01 0.03 0.04 -0.01 -0.03 -0.03 0.00 0.00 0.00 40 8 -0.02 -0.01 0.01 0.07 0.00 -0.06 0.00 0.00 0.00 41 8 0.01 0.00 -0.01 -0.03 0.00 0.03 0.00 0.00 0.00 42 6 0.03 0.00 -0.03 -0.10 0.02 0.10 0.00 0.00 0.00 43 1 -0.04 0.10 0.07 0.16 -0.32 -0.24 0.00 0.00 0.00 44 1 -0.01 0.05 0.11 0.01 -0.24 -0.38 0.00 0.00 0.01 45 1 -0.10 -0.20 -0.07 0.30 0.59 0.22 0.00 -0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 51 1 0.01 0.02 0.01 0.00 0.01 0.00 0.01 0.13 0.03 52 1 0.02 0.00 0.00 -0.01 0.00 0.00 0.08 0.01 0.00 53 1 -0.01 0.01 0.00 0.00 -0.01 0.01 0.00 0.09 -0.06 54 1 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.04 -0.08 -0.01 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 59 1 0.00 0.00 0.02 0.00 0.00 -0.01 -0.01 -0.02 0.06 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.04 0.04 -0.06 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.03 63 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.08 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 0.13 66 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.06 -0.31 -0.31 67 1 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.09 -0.18 -0.35 68 1 0.00 0.02 0.00 -0.01 0.01 0.00 -0.28 0.63 0.16 69 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.00 70 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 71 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 73 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 74 1 -0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.04 0.04 75 1 0.06 0.01 -0.14 0.00 0.00 -0.01 -0.04 0.00 0.10 76 1 0.04 0.01 -0.05 0.00 0.00 0.00 -0.01 0.00 0.01 77 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 78 1 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 -0.03 0.01 79 8 0.00 0.00 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 0.01 0.01 0.00 81 1 -0.03 -0.04 0.04 0.00 0.00 0.00 0.01 0.01 0.00 82 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 83 1 0.11 0.10 0.04 0.00 0.00 0.00 -0.08 -0.07 -0.03 84 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.03 -0.01 -0.06 0.00 0.00 0.00 -0.02 0.00 0.03 86 6 0.02 0.00 -0.05 0.00 0.00 0.00 0.01 0.00 -0.04 87 8 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 88 8 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 89 1 -0.07 -0.03 0.14 0.00 0.00 0.00 -0.05 -0.02 0.09 160 161 162 A A A Frequencies -- 1226.3496 1226.6081 1244.5880 Red. masses -- 1.6627 1.2178 1.2110 Frc consts -- 1.4733 1.0796 1.1052 IR Inten -- 33.5718 9.4771 2.3235 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.02 -0.03 -0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.01 0.02 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 -0.03 0.02 -0.04 0.26 -0.20 0.35 0.00 0.00 0.00 7 1 0.04 0.02 -0.03 -0.37 -0.19 0.26 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.01 0.02 0.10 0.00 0.00 0.01 9 1 0.01 0.01 0.01 -0.07 -0.09 -0.12 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.02 0.02 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.04 0.01 0.00 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 13 1 0.00 0.02 -0.02 -0.03 -0.20 0.19 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.03 -0.02 -0.02 0.00 0.00 0.00 15 1 0.02 -0.06 0.00 -0.14 0.54 0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.02 0.00 0.03 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.00 20 1 -0.01 0.01 -0.01 0.10 -0.08 0.10 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.03 0.03 0.09 0.00 0.00 0.00 22 1 0.01 -0.01 0.00 -0.13 0.13 -0.02 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 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 0.01 0.00 0.01 0.00 -0.01 27 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.01 -0.01 0.00 28 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.02 0.03 -0.01 29 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.03 0.04 30 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 0.03 0.03 31 1 0.00 0.00 0.00 -0.05 0.02 -0.01 0.00 0.03 0.02 32 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.04 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 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 -0.01 0.00 -0.02 0.03 0.03 39 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 -0.01 -0.01 44 1 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 0.00 -0.01 45 1 0.00 0.00 0.00 0.02 0.05 0.02 0.01 0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.05 47 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.02 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 -0.02 51 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.08 -0.06 0.12 52 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.47 0.02 -0.05 53 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.03 0.39 -0.28 54 1 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.21 -0.38 -0.07 55 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 57 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 59 1 0.00 -0.01 0.03 0.00 0.00 0.00 -0.04 -0.12 0.34 60 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.17 -0.26 62 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 63 8 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.02 64 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 65 6 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.02 66 1 0.02 0.09 0.09 0.00 0.00 0.00 0.00 0.05 0.05 67 1 -0.02 0.05 0.10 0.00 0.00 0.00 -0.01 0.03 0.05 68 1 0.08 -0.18 -0.05 0.00 -0.01 0.00 0.03 -0.07 -0.02 69 6 0.02 0.05 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 70 6 -0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 71 6 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.01 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 73 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 74 1 0.02 0.18 0.14 0.00 0.01 0.01 -0.01 -0.01 0.00 75 1 -0.19 0.00 0.47 -0.02 0.00 0.04 0.00 -0.02 -0.03 76 1 -0.08 -0.01 0.09 -0.01 0.00 0.01 0.00 -0.01 0.00 77 1 0.00 0.00 0.06 0.00 0.00 0.00 -0.04 0.00 -0.02 78 1 0.04 -0.14 0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 79 8 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.05 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 82 8 0.03 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.38 -0.36 -0.16 -0.03 -0.03 -0.01 0.02 0.02 0.01 84 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.07 0.05 0.12 -0.01 0.00 0.01 -0.01 -0.01 0.01 86 6 0.04 0.00 -0.15 0.00 0.00 -0.01 0.00 0.00 0.02 87 8 -0.06 -0.04 0.04 0.00 0.00 0.00 0.01 0.01 0.00 88 8 0.03 0.04 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 89 1 -0.20 -0.08 0.37 -0.02 -0.01 0.03 0.04 0.01 -0.07 163 164 165 A A A Frequencies -- 1252.4916 1271.1247 1272.5591 Red. masses -- 1.2380 1.5664 1.2774 Frc consts -- 1.1442 1.4912 1.2188 IR Inten -- 51.4461 99.9924 35.0889 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.01 -0.02 0.00 0.00 0.00 2 6 0.03 0.01 -0.01 -0.05 0.00 -0.06 0.00 0.00 0.00 3 6 0.00 0.00 0.01 -0.06 -0.13 0.02 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.03 0.02 0.04 0.00 0.00 0.00 6 1 -0.02 -0.02 0.02 0.47 0.31 -0.12 -0.02 -0.01 0.00 7 1 -0.04 -0.04 0.01 -0.01 0.29 0.10 0.00 -0.01 0.00 8 1 0.00 -0.01 -0.01 -0.10 -0.14 -0.21 0.00 0.00 0.01 9 1 0.04 0.01 -0.01 0.07 0.11 0.18 0.00 0.00 -0.01 10 8 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 11 8 -0.03 -0.02 0.01 0.03 0.00 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 13 1 0.00 -0.02 0.02 0.06 0.42 -0.36 0.00 -0.01 0.01 14 8 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 15 1 -0.01 0.05 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.01 -0.02 -0.02 -0.06 0.00 0.00 0.00 17 8 -0.01 0.00 -0.01 0.04 0.00 0.05 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 19 6 0.01 0.00 0.01 -0.03 0.00 -0.04 0.00 0.00 0.00 20 1 -0.03 0.02 -0.02 0.12 -0.09 0.10 0.00 0.00 0.00 21 1 0.00 -0.01 -0.02 0.04 0.01 0.09 0.00 0.00 0.00 22 1 0.01 -0.02 0.01 -0.07 0.09 -0.03 0.00 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 0.01 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 25 6 0.01 0.00 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 26 6 -0.04 0.00 0.01 -0.01 0.02 0.01 0.00 0.00 0.00 27 6 0.01 0.07 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 28 1 -0.06 -0.25 -0.03 -0.02 0.00 0.02 0.00 0.00 0.00 29 1 0.40 0.17 -0.26 0.05 -0.01 -0.06 0.00 0.00 0.00 30 1 0.25 -0.12 -0.31 -0.01 -0.09 -0.03 0.00 0.00 0.00 31 1 0.02 -0.30 -0.21 0.05 0.02 0.04 0.00 0.00 0.00 32 1 -0.07 0.10 -0.05 -0.02 0.01 -0.01 0.00 0.00 0.00 33 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.12 -0.26 -0.21 -0.01 -0.03 -0.02 0.00 0.00 0.00 37 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.16 -0.24 -0.27 0.05 -0.07 -0.07 0.00 0.00 0.00 39 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.03 0.03 0.04 0.01 0.01 0.01 -0.01 0.01 -0.02 52 1 0.09 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.01 53 1 -0.01 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 54 1 -0.07 0.00 0.00 -0.01 0.02 0.00 0.01 0.01 0.00 55 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 56 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 58 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.01 -0.02 0.07 0.00 -0.01 0.02 0.00 0.00 -0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 62 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.03 -0.04 -0.01 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 0.04 -0.01 70 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 71 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.07 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.01 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.08 -0.06 74 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.13 0.11 75 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.12 -0.31 -0.25 76 1 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.31 -0.24 0.44 77 1 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.17 0.28 0.34 78 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.13 -0.10 0.14 79 8 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 0.01 0.01 -0.01 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.11 0.11 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 83 1 0.00 0.00 0.00 0.01 0.01 0.00 0.15 0.15 0.06 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 85 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.14 0.04 0.25 86 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 89 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 166 167 168 A A A Frequencies -- 1281.1576 1285.8098 1293.7051 Red. masses -- 1.3725 1.6220 1.2952 Frc consts -- 1.3273 1.5800 1.2772 IR Inten -- 47.7535 161.2239 11.7988 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.02 -0.01 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 -0.01 0.01 -0.03 -0.02 0.01 0.00 0.00 0.00 7 1 0.00 -0.01 -0.01 0.03 0.00 -0.02 0.00 0.00 0.00 8 1 0.00 0.01 0.01 0.01 0.02 0.03 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.02 0.02 -0.01 -0.05 0.04 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 -0.01 0.00 0.01 -0.05 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 -0.02 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.02 0.00 -0.04 0.00 0.00 0.00 24 6 0.01 0.00 0.01 0.00 0.02 -0.02 0.00 0.00 0.00 25 6 -0.01 0.01 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 26 6 0.00 0.00 0.01 -0.04 0.00 0.06 0.00 0.00 0.00 27 6 0.01 -0.02 -0.01 0.02 -0.06 -0.02 0.00 0.00 0.00 28 1 0.01 0.06 0.01 0.06 0.58 0.17 0.00 0.01 0.00 29 1 0.00 -0.04 -0.03 0.29 0.02 -0.30 0.00 0.01 0.00 30 1 -0.03 0.00 0.04 -0.01 0.00 0.03 0.00 0.00 0.00 31 1 0.00 0.08 0.05 0.08 0.41 0.32 0.00 0.00 0.00 32 1 -0.08 0.00 -0.03 -0.04 -0.02 -0.06 0.01 0.00 0.00 33 8 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 34 8 0.00 0.01 -0.01 0.00 0.00 0.01 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 0.02 0.02 -0.05 -0.12 -0.09 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.01 0.01 0.09 -0.14 -0.13 0.00 0.00 0.00 39 6 0.00 0.00 0.00 -0.01 -0.09 -0.13 0.00 0.00 0.00 40 8 0.00 0.00 0.00 -0.02 0.06 0.07 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 -0.04 -0.02 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.01 0.07 0.08 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.01 0.10 0.07 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.03 0.04 -0.01 0.00 0.00 0.00 46 6 0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 47 6 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.04 -0.02 0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 49 6 0.05 0.04 -0.08 -0.01 0.00 0.01 0.00 0.00 0.01 50 6 -0.02 -0.10 0.02 0.00 0.01 0.00 0.00 0.01 0.00 51 1 -0.03 0.20 -0.06 0.04 0.04 0.05 0.01 -0.06 0.01 52 1 0.46 0.01 0.02 -0.05 0.00 0.00 -0.03 0.00 -0.01 53 1 -0.18 0.00 0.12 0.02 0.01 -0.02 0.02 0.00 -0.01 54 1 -0.03 0.40 0.09 -0.02 0.00 0.00 0.01 -0.05 -0.01 55 1 0.05 -0.12 -0.05 0.00 0.01 0.00 0.01 0.01 0.01 56 8 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 58 8 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.05 -0.14 0.39 0.00 0.01 -0.04 0.00 0.01 -0.03 60 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.23 -0.24 0.38 0.02 0.03 -0.04 0.02 0.02 -0.04 62 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 67 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 68 1 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 70 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 71 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.04 0.07 72 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.03 0.05 73 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.04 -0.07 -0.06 74 1 -0.02 0.01 0.03 0.01 0.00 -0.01 -0.12 0.16 0.24 75 1 0.02 0.03 -0.01 0.00 0.00 0.00 0.28 0.43 -0.14 76 1 0.02 -0.01 -0.03 0.00 0.00 0.00 0.08 0.12 -0.07 77 1 -0.02 0.03 0.04 0.01 -0.01 -0.01 -0.17 0.39 0.46 78 1 0.02 0.01 -0.02 0.00 0.00 0.00 0.12 0.05 -0.14 79 8 0.00 0.00 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 0.01 -0.01 0.00 0.00 0.00 0.05 0.07 -0.06 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 83 1 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.15 -0.16 -0.07 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 85 1 0.03 -0.01 -0.04 0.00 0.00 0.00 0.13 -0.05 -0.20 86 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 89 1 0.02 0.01 -0.05 0.00 0.00 0.01 0.03 0.02 -0.07 169 170 171 A A A Frequencies -- 1302.5220 1303.9642 1307.5727 Red. masses -- 1.5345 1.5906 2.1493 Frc consts -- 1.5339 1.5935 2.1651 IR Inten -- 4.0461 14.4582 147.5242 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 -0.01 0.01 0.02 2 6 0.02 0.01 -0.01 0.01 0.01 -0.01 0.02 0.01 0.01 3 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.03 -0.01 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 5 6 -0.01 0.01 0.02 0.00 0.00 0.01 0.01 0.00 0.01 6 1 0.01 -0.01 0.02 0.00 0.00 0.01 -0.03 -0.05 0.05 7 1 0.00 -0.03 -0.02 -0.01 -0.02 0.00 0.01 0.02 -0.01 8 1 -0.06 -0.09 -0.16 -0.02 -0.03 -0.05 0.01 0.01 0.01 9 1 -0.13 0.04 0.05 -0.02 0.02 0.01 0.15 -0.02 -0.06 10 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 8 -0.01 -0.02 0.02 -0.01 -0.01 0.01 -0.03 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 0.00 0.00 0.01 -0.01 -0.01 -0.08 0.07 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.05 0.00 16 6 -0.01 -0.01 -0.03 0.00 0.00 -0.01 -0.01 -0.01 -0.04 17 8 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 20 1 0.04 -0.02 0.03 0.01 -0.01 0.01 0.03 -0.03 0.04 21 1 0.01 0.00 0.03 0.00 0.00 0.01 0.02 -0.01 0.04 22 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 23 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.01 0.00 24 6 -0.02 0.01 0.02 0.00 0.00 0.01 -0.02 0.01 -0.03 25 6 0.03 0.01 0.00 0.00 0.02 0.01 -0.02 0.01 0.01 26 6 0.01 -0.16 0.02 0.01 -0.07 0.01 -0.02 0.01 0.07 27 6 0.02 0.08 -0.01 0.01 0.01 -0.02 0.02 -0.11 -0.08 28 1 0.01 0.09 0.04 -0.01 -0.04 -0.02 0.00 -0.17 -0.11 29 1 0.16 0.22 -0.03 0.09 -0.01 -0.09 0.31 -0.02 -0.34 30 1 0.25 0.57 0.05 0.10 0.25 0.04 -0.04 0.03 0.10 31 1 -0.21 0.10 -0.12 -0.09 0.13 0.00 -0.02 0.52 0.30 32 1 0.01 -0.10 -0.02 -0.02 -0.05 -0.02 -0.11 -0.09 -0.12 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 34 8 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.01 0.02 35 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 36 1 -0.06 -0.12 -0.10 -0.02 -0.04 -0.03 -0.07 -0.17 -0.13 37 8 -0.02 0.00 -0.02 -0.01 0.00 -0.01 0.01 0.01 0.00 38 1 -0.19 0.29 0.28 -0.08 0.12 0.12 0.05 -0.08 -0.06 39 6 0.00 -0.02 -0.02 0.00 0.03 0.03 -0.01 0.14 0.15 40 8 0.00 0.01 0.01 0.01 -0.02 -0.02 0.03 -0.07 -0.08 41 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 42 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.04 0.02 43 1 0.00 0.01 0.01 0.00 -0.02 -0.02 0.00 -0.09 -0.10 44 1 0.00 0.02 0.01 0.00 -0.03 -0.02 0.01 -0.12 -0.09 45 1 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.05 -0.08 0.00 46 6 0.02 0.03 0.02 -0.06 -0.08 -0.06 0.01 0.01 0.02 47 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.01 -0.01 0.01 -0.03 0.02 -0.01 0.00 0.00 50 6 0.00 -0.01 -0.01 -0.01 0.03 0.04 0.01 0.01 -0.01 51 1 -0.12 -0.24 -0.14 0.32 0.65 0.35 -0.06 -0.20 -0.06 52 1 0.06 -0.01 -0.04 -0.15 0.02 0.13 0.00 0.00 -0.02 53 1 0.02 -0.03 0.01 -0.05 0.11 -0.03 0.00 -0.04 0.03 54 1 0.03 -0.04 -0.02 -0.06 0.14 0.06 -0.05 -0.10 -0.03 55 1 0.00 0.01 0.01 0.00 -0.05 -0.03 0.00 0.02 0.01 56 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 59 1 -0.01 -0.01 0.04 0.01 0.04 -0.10 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 1 -0.01 -0.01 0.02 0.02 0.03 -0.04 0.00 0.00 -0.01 62 6 -0.02 0.02 0.03 0.05 -0.06 -0.09 -0.01 0.02 0.03 63 8 0.00 -0.01 -0.02 0.00 0.03 0.06 0.00 -0.01 -0.02 64 8 0.01 -0.01 0.00 -0.02 0.02 -0.01 0.00 -0.01 0.00 65 6 0.00 0.01 0.01 0.00 -0.03 -0.02 0.00 0.01 0.00 66 1 0.00 -0.02 -0.03 -0.02 0.07 0.08 0.00 -0.02 -0.02 67 1 0.00 -0.03 -0.03 0.00 0.08 0.07 0.00 -0.02 -0.03 68 1 0.01 -0.01 0.00 0.00 0.02 -0.01 0.01 -0.02 0.00 69 6 0.00 0.00 0.01 0.01 -0.01 -0.02 0.00 0.00 0.01 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 73 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 74 1 0.01 -0.02 -0.03 -0.03 0.04 0.08 0.02 -0.02 -0.04 75 1 -0.01 -0.02 0.00 0.02 0.04 0.01 0.00 -0.01 -0.01 76 1 -0.01 -0.03 0.00 0.02 0.07 0.00 -0.01 -0.03 0.00 77 1 0.01 -0.01 -0.01 -0.03 0.02 0.01 0.01 0.00 0.01 78 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 79 8 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 -0.01 -0.01 0.01 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -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 0.01 0.00 -0.01 -0.02 -0.01 0.03 0.01 0.00 -0.01 86 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 0.02 172 173 174 A A A Frequencies -- 1309.6960 1311.6956 1326.3818 Red. masses -- 2.4205 1.6097 1.3505 Frc consts -- 2.4463 1.6318 1.3998 IR Inten -- 278.5620 18.1251 28.9105 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.07 0.00 0.00 0.00 -0.03 -0.02 -0.04 2 6 -0.03 0.00 -0.05 0.00 0.00 0.00 0.01 -0.01 0.02 3 6 0.06 -0.10 0.04 0.00 0.00 0.00 -0.11 0.03 -0.04 4 6 -0.04 0.04 0.06 0.00 0.00 0.00 0.04 -0.02 0.00 5 6 -0.01 -0.03 -0.07 0.00 0.00 0.00 0.00 0.00 -0.03 6 1 0.03 0.15 -0.23 0.00 0.00 0.00 0.41 0.12 0.14 7 1 -0.15 -0.07 0.12 0.00 0.00 0.00 0.19 0.57 0.09 8 1 0.08 0.11 0.24 0.00 0.00 0.00 0.08 0.14 0.28 9 1 -0.16 0.12 0.18 0.00 0.00 0.00 0.36 -0.13 -0.20 10 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.02 0.00 11 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 12 8 -0.01 0.02 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 13 1 0.04 0.34 -0.29 0.00 0.00 0.00 -0.01 -0.15 0.13 14 8 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 15 1 -0.09 0.35 0.01 0.00 0.00 0.00 0.03 -0.13 0.00 16 6 0.06 0.07 0.20 0.00 0.00 0.00 0.02 0.02 0.06 17 8 -0.08 -0.01 -0.11 0.00 0.00 0.00 -0.02 0.00 -0.03 18 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 6 0.06 -0.01 0.06 0.00 0.00 0.00 0.01 0.00 0.01 20 1 -0.25 0.16 -0.20 -0.01 0.00 0.00 -0.06 0.04 -0.05 21 1 -0.09 0.02 -0.18 0.00 0.00 0.00 -0.03 0.01 -0.05 22 1 0.05 -0.08 0.05 0.00 0.00 0.00 -0.01 0.00 0.01 23 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 24 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 26 6 -0.01 -0.03 0.02 0.00 0.00 0.00 0.00 -0.03 0.01 27 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.02 0.00 28 1 0.01 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.04 0.01 29 1 0.09 0.02 -0.08 0.02 0.01 -0.01 0.02 0.05 0.02 30 1 0.01 0.15 0.07 0.00 0.00 0.00 0.06 0.13 0.00 31 1 -0.02 0.17 0.08 0.00 0.02 0.01 0.08 -0.02 0.02 32 1 -0.01 -0.04 -0.03 -0.01 0.00 -0.01 0.03 -0.02 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.02 -0.04 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 37 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.03 0.03 0.05 0.00 -0.01 -0.01 -0.03 0.04 0.04 39 6 -0.01 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.01 0.01 0.01 0.02 0.01 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 50 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 51 1 -0.03 -0.06 -0.03 -0.06 -0.08 -0.07 -0.01 0.01 -0.01 52 1 0.01 0.00 -0.01 0.01 -0.01 -0.07 0.02 -0.01 -0.03 53 1 0.00 -0.01 0.01 0.01 -0.03 0.01 0.03 -0.01 -0.02 54 1 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.05 0.02 0.00 55 1 0.00 0.01 0.00 0.01 0.02 0.02 0.00 0.01 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 62 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 -0.01 -0.01 63 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 67 1 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.01 0.07 -0.08 -0.14 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 -0.05 -0.02 0.00 0.00 0.00 73 6 0.00 0.00 0.00 -0.02 0.05 0.10 0.00 0.00 0.00 74 1 0.01 -0.02 -0.03 -0.28 0.38 0.69 0.00 0.00 0.00 75 1 0.00 0.00 -0.01 -0.07 -0.04 0.16 0.00 0.00 0.00 76 1 0.00 -0.02 0.00 -0.02 0.22 0.07 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.02 -0.10 -0.10 0.00 0.00 0.00 78 1 0.00 0.00 0.00 -0.04 0.04 0.05 0.00 0.00 0.00 79 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 80 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 82 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.08 0.08 0.03 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 85 1 0.01 0.00 -0.01 -0.08 0.04 0.13 0.00 0.00 0.00 86 6 0.00 0.00 0.00 -0.04 0.04 -0.02 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.01 0.01 0.03 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.01 0.11 0.05 -0.24 0.00 0.00 0.00 175 176 177 A A A Frequencies -- 1331.0561 1334.9193 1340.0359 Red. masses -- 1.3996 1.3325 1.9587 Frc consts -- 1.4610 1.3990 2.0723 IR Inten -- 32.2956 6.3286 260.0032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.10 -0.01 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 3 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.05 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 6 1 -0.05 -0.01 -0.02 0.00 0.00 0.00 0.27 0.02 0.17 7 1 -0.03 -0.05 0.00 0.00 0.00 0.00 0.16 -0.20 -0.17 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.10 -0.14 -0.26 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.12 0.29 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.01 11 8 0.00 0.00 0.00 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 -0.01 -0.01 13 1 0.00 0.02 -0.02 0.00 0.00 0.00 0.01 -0.15 0.13 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.00 0.02 0.00 0.00 0.00 0.00 0.03 -0.15 -0.02 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.02 0.06 17 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 20 1 0.01 -0.01 0.01 0.00 0.00 0.00 -0.06 0.04 -0.05 21 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 -0.05 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 23 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 24 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 25 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 27 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 28 1 -0.04 -0.04 0.02 0.00 0.00 0.00 0.03 0.00 -0.04 29 1 0.02 -0.01 -0.02 0.01 0.01 0.00 -0.01 -0.06 -0.04 30 1 0.02 0.01 -0.02 0.01 0.00 -0.01 -0.10 -0.08 0.08 31 1 0.01 0.02 0.03 0.00 0.01 0.01 -0.09 -0.01 -0.04 32 1 0.10 -0.02 0.03 0.01 -0.01 -0.01 -0.11 0.06 -0.02 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 36 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.04 -0.03 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 -0.02 -0.02 0.01 -0.01 -0.01 -0.02 0.02 0.04 39 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.03 -0.03 0.01 0.03 0.02 -0.02 -0.08 -0.05 47 6 -0.02 0.02 -0.02 0.03 0.01 0.02 0.01 0.02 0.00 48 6 0.04 -0.03 0.01 -0.01 -0.01 0.01 0.01 -0.02 0.01 49 6 -0.09 0.08 0.05 0.01 -0.01 0.00 -0.03 0.03 0.03 50 6 -0.03 -0.06 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 51 1 -0.02 0.11 -0.05 -0.13 -0.04 -0.13 0.29 0.01 0.28 52 1 0.18 -0.11 -0.45 -0.04 -0.01 0.04 0.03 -0.05 -0.13 53 1 0.48 -0.10 -0.24 -0.06 0.02 0.02 0.16 -0.02 -0.08 54 1 0.42 0.24 0.01 0.01 -0.01 -0.02 -0.06 0.18 0.05 55 1 0.02 0.16 0.06 -0.23 -0.12 -0.05 -0.01 -0.08 -0.06 56 8 0.01 -0.02 0.02 -0.01 -0.01 0.00 0.00 0.02 -0.01 57 8 -0.01 0.00 0.00 0.01 -0.02 0.01 -0.01 -0.01 0.00 58 8 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 59 1 -0.02 -0.07 0.19 0.00 -0.01 0.03 -0.01 -0.02 0.07 60 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.12 0.10 -0.16 0.00 0.00 0.00 0.04 0.04 -0.06 62 6 0.01 -0.04 -0.04 0.00 -0.03 -0.03 0.00 0.12 0.12 63 8 0.00 0.02 0.03 0.00 0.01 0.02 0.00 -0.03 -0.06 64 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 65 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.03 0.01 66 1 -0.02 0.03 0.03 -0.01 0.03 0.03 0.05 -0.10 -0.09 67 1 0.00 0.03 0.02 0.00 0.02 0.02 0.00 -0.10 -0.07 68 1 -0.02 0.03 0.00 -0.01 0.03 0.00 0.05 -0.10 0.00 69 6 0.00 0.00 0.01 -0.01 0.03 0.03 0.00 0.00 0.01 70 6 0.00 0.00 0.00 0.06 0.02 0.00 0.02 0.01 0.00 71 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 72 6 0.00 0.00 0.00 0.01 -0.11 0.00 0.00 -0.03 0.00 73 6 0.00 0.00 -0.01 0.02 0.03 -0.04 0.01 0.01 -0.01 74 1 0.01 -0.02 -0.03 0.07 -0.11 -0.20 0.03 -0.01 -0.04 75 1 0.01 0.02 -0.01 0.01 0.17 0.22 -0.02 0.01 0.07 76 1 0.00 0.02 0.01 0.03 0.55 0.13 -0.01 0.15 0.06 77 1 0.03 0.01 0.02 -0.47 0.16 -0.06 -0.10 0.03 -0.02 78 1 0.00 0.00 0.00 -0.09 -0.09 0.14 -0.03 -0.03 0.05 79 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 80 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.10 -0.12 0.10 -0.03 -0.03 0.03 82 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 0.00 84 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 85 1 -0.01 0.00 0.01 -0.14 0.06 0.23 -0.03 0.03 0.06 86 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 178 179 180 A A A Frequencies -- 1340.4574 1344.6838 1349.5036 Red. masses -- 1.9635 1.2355 1.3345 Frc consts -- 2.0787 1.3162 1.4319 IR Inten -- 146.1722 35.6897 9.8765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.03 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.06 -0.05 0.04 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.28 -0.02 -0.18 0.01 -0.01 0.02 -0.01 0.00 0.00 7 1 -0.17 0.26 0.20 0.01 -0.07 -0.03 0.00 0.02 0.01 8 1 0.11 0.16 0.30 -0.01 -0.02 -0.03 0.00 0.01 0.01 9 1 0.08 -0.14 -0.32 0.03 0.02 0.04 -0.01 0.00 -0.01 10 8 0.04 0.01 -0.01 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.16 -0.14 0.00 -0.01 0.01 0.00 0.00 0.00 14 8 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 0.17 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.01 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.02 0.00 0.04 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 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.06 -0.04 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.02 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.02 0.01 -0.02 0.01 -0.01 -0.01 24 6 0.00 0.00 0.01 0.02 -0.03 0.00 0.01 -0.01 0.00 25 6 0.01 0.01 -0.01 0.00 -0.07 0.01 0.00 0.01 0.00 26 6 0.01 -0.02 0.00 -0.08 -0.01 0.03 0.00 0.00 0.00 27 6 0.00 0.01 0.00 0.01 -0.02 -0.02 0.00 0.00 0.01 28 1 -0.01 -0.01 0.02 -0.16 -0.06 0.15 -0.09 -0.02 0.10 29 1 -0.01 0.04 0.03 -0.04 0.46 0.31 -0.01 -0.03 -0.01 30 1 0.00 0.05 0.04 0.28 0.15 -0.27 -0.03 -0.02 0.02 31 1 0.07 -0.04 0.01 0.01 0.22 0.13 0.01 -0.02 0.00 32 1 -0.03 0.03 0.01 0.06 0.18 0.12 -0.20 -0.02 -0.11 33 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 -0.01 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 -0.01 -0.04 0.00 0.00 0.00 36 1 0.00 0.01 0.00 0.15 0.40 0.28 -0.01 -0.02 -0.01 37 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 38 1 -0.03 0.06 0.04 0.11 -0.15 -0.16 -0.01 0.01 0.02 39 6 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 44 1 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 46 6 -0.02 -0.08 -0.05 0.00 -0.01 0.00 0.02 0.04 0.02 47 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.02 48 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.00 49 6 -0.02 0.02 0.02 0.00 0.00 0.00 0.02 -0.03 0.10 50 6 0.00 -0.01 0.02 0.00 -0.01 0.00 -0.02 -0.10 -0.05 51 1 0.28 0.00 0.27 0.03 0.01 0.03 -0.07 -0.13 -0.08 52 1 0.01 -0.03 -0.07 -0.01 0.00 0.01 -0.19 0.02 0.08 53 1 0.10 -0.01 -0.05 0.00 0.03 -0.01 -0.18 0.51 -0.15 54 1 -0.04 0.13 0.05 -0.03 0.04 0.01 -0.13 0.58 0.05 55 1 0.00 -0.10 -0.07 -0.01 -0.02 -0.01 -0.16 -0.06 -0.02 56 8 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 57 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.01 -0.02 0.05 0.00 0.00 0.00 0.01 0.02 -0.05 60 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 61 1 0.02 0.02 -0.03 0.00 0.01 -0.01 0.14 0.15 -0.24 62 6 0.00 0.12 0.12 0.00 0.01 0.01 -0.01 0.00 0.00 63 8 0.00 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 64 8 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.05 -0.10 -0.09 0.03 -0.03 -0.01 0.00 0.00 -0.01 67 1 0.00 -0.10 -0.07 0.00 -0.01 0.00 0.00 -0.01 -0.01 68 1 0.05 -0.10 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 70 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 71 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 72 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 73 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 74 1 0.03 0.00 -0.03 0.00 0.00 0.00 -0.07 -0.03 0.03 75 1 -0.02 0.01 0.07 0.00 0.00 0.00 0.01 -0.03 -0.05 76 1 -0.01 0.13 0.05 0.00 0.00 0.00 0.00 -0.08 -0.02 77 1 -0.08 0.03 -0.02 -0.01 0.00 0.00 -0.03 -0.02 -0.03 78 1 -0.03 -0.02 0.05 0.00 0.00 0.00 0.04 0.02 -0.05 79 8 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 -0.03 -0.03 0.03 0.00 0.00 0.00 0.03 0.04 -0.03 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.01 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 0.03 0.05 0.00 0.00 0.00 0.01 -0.01 -0.02 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 0.01 0.00 -0.02 181 182 183 A A A Frequencies -- 1355.1204 1364.0908 1364.1495 Red. masses -- 1.3109 1.2782 1.2761 Frc consts -- 1.4184 1.4013 1.3992 IR Inten -- 35.1748 39.8994 15.6863 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.02 -0.06 -0.03 0.01 0.04 0.02 5 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 -0.06 0.02 -0.02 0.05 -0.01 0.02 7 1 0.00 -0.01 -0.01 0.00 0.42 0.12 0.01 -0.28 -0.08 8 1 0.00 0.00 0.00 -0.02 -0.04 -0.02 0.01 0.02 0.01 9 1 0.01 0.00 0.00 -0.31 0.08 0.11 0.21 -0.05 -0.08 10 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.01 13 1 0.00 0.00 0.00 -0.01 -0.07 0.06 0.01 0.05 -0.04 14 8 0.00 0.00 0.00 0.02 -0.01 0.01 -0.01 0.00 -0.01 15 1 0.00 0.00 0.00 -0.02 0.11 0.01 0.02 -0.07 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.06 0.03 0.04 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.03 0.01 25 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 -0.02 -0.01 26 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.05 -0.03 -0.03 -0.02 0.01 -0.01 28 1 -0.03 -0.01 0.03 0.36 0.11 -0.40 0.03 -0.02 -0.03 29 1 0.00 -0.01 0.00 0.00 0.09 0.05 0.03 0.05 0.02 30 1 0.00 0.00 0.00 0.00 -0.09 -0.06 0.01 0.04 0.01 31 1 0.01 0.00 0.01 -0.35 0.11 -0.16 0.16 -0.03 0.06 32 1 -0.02 -0.01 -0.02 0.12 0.12 0.10 0.36 -0.15 0.10 33 8 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 -0.01 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 0.01 0.01 36 1 0.00 0.00 0.00 0.01 0.02 0.02 -0.04 -0.10 -0.08 37 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.04 -0.05 -0.06 0.01 -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 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 47 6 -0.01 -0.01 -0.01 0.02 0.02 0.02 0.05 0.04 0.05 48 6 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.03 0.01 49 6 0.01 -0.01 0.01 0.00 0.00 0.01 0.02 -0.01 0.00 50 6 0.00 -0.02 -0.01 -0.02 -0.01 -0.01 -0.05 0.01 0.00 51 1 -0.01 -0.04 -0.01 0.00 0.02 0.00 0.05 0.04 0.03 52 1 0.03 0.03 0.06 -0.05 -0.02 -0.02 -0.09 -0.03 0.02 53 1 -0.01 0.08 -0.03 -0.03 0.05 -0.01 -0.12 0.04 0.07 54 1 -0.02 0.08 0.01 0.12 0.03 -0.01 0.40 -0.06 -0.04 55 1 0.14 0.07 0.04 -0.18 -0.12 -0.06 -0.35 -0.35 -0.18 56 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 57 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 59 1 0.01 0.02 -0.04 0.00 -0.01 0.03 -0.01 -0.03 0.07 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.01 0.02 -0.02 0.02 0.02 -0.04 0.01 0.02 -0.03 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 69 6 -0.07 -0.05 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 70 6 0.06 0.06 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.00 71 6 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 72 6 -0.03 0.01 0.03 -0.01 0.01 0.00 -0.01 0.03 0.00 73 6 0.00 0.01 -0.03 0.01 0.00 0.00 0.02 0.00 0.01 74 1 0.59 0.57 -0.03 0.07 0.09 0.01 0.10 0.15 0.04 75 1 -0.04 0.07 0.16 -0.01 -0.03 -0.02 -0.02 -0.07 -0.04 76 1 0.05 -0.04 -0.10 0.01 -0.08 -0.05 0.02 -0.16 -0.10 77 1 0.13 0.03 0.05 -0.07 -0.02 -0.04 -0.15 -0.04 -0.10 78 1 -0.22 -0.03 0.23 0.00 0.01 -0.01 0.00 0.01 -0.02 79 8 0.02 -0.03 0.02 0.01 -0.01 0.00 0.01 -0.01 0.01 80 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.13 -0.15 0.13 0.01 0.01 -0.01 0.03 0.03 -0.03 82 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.07 -0.06 -0.03 -0.01 -0.01 0.00 -0.01 0.00 0.00 84 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 85 1 0.06 -0.02 -0.09 0.02 -0.01 -0.04 0.05 -0.01 -0.08 86 6 -0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.02 -0.01 0.05 0.01 0.00 -0.02 0.02 0.01 -0.04 184 185 186 A A A Frequencies -- 1369.4954 1372.4501 1375.8077 Red. masses -- 1.2809 1.3098 1.4713 Frc consts -- 1.4154 1.4536 1.6408 IR Inten -- 42.5893 12.1753 47.3681 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 -0.02 0.01 0.02 0.00 0.00 0.00 3 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.01 0.00 0.00 0.00 4 6 0.01 0.03 0.01 0.02 0.05 0.02 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 6 1 0.05 0.00 0.00 0.08 0.02 -0.01 0.01 0.00 0.00 7 1 0.00 -0.21 -0.06 0.00 -0.32 -0.08 0.00 -0.03 -0.01 8 1 0.01 0.02 0.02 0.02 0.04 0.05 0.00 0.01 0.01 9 1 0.15 -0.06 -0.11 0.21 -0.12 -0.23 0.02 -0.02 -0.03 10 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 8 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.01 0.05 -0.04 0.01 0.10 -0.08 0.00 0.01 -0.01 14 8 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 15 1 0.01 -0.06 -0.01 0.02 -0.10 -0.01 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 23 6 -0.04 0.02 0.03 -0.03 0.03 0.04 0.00 0.00 0.00 24 6 -0.02 0.02 0.00 0.05 -0.05 -0.02 0.01 -0.01 0.00 25 6 0.01 -0.03 -0.01 -0.02 0.01 -0.01 -0.01 0.01 0.01 26 6 0.00 0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 0.00 27 6 0.01 -0.01 -0.03 0.00 0.00 -0.03 0.00 0.00 0.00 28 1 0.28 0.03 -0.32 0.27 -0.03 -0.33 0.02 0.00 -0.02 29 1 0.03 0.13 0.05 0.06 0.17 -0.02 -0.01 -0.04 -0.02 30 1 0.00 0.02 0.01 -0.07 0.03 0.12 0.01 0.01 -0.01 31 1 0.00 0.01 -0.02 0.00 0.00 -0.02 -0.01 0.00 -0.01 32 1 0.27 0.01 0.13 -0.23 0.42 0.07 -0.08 0.04 -0.02 33 8 0.00 -0.02 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 34 8 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 36 1 -0.03 -0.06 -0.04 0.02 0.04 0.03 0.02 0.04 0.03 37 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 0.01 -0.02 -0.02 -0.05 0.07 0.09 0.00 0.01 0.01 39 6 0.00 -0.01 -0.01 0.01 -0.03 -0.02 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.01 0.01 0.00 0.02 0.02 0.00 0.00 0.00 44 1 0.00 0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 45 1 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 46 6 0.01 0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 0.00 47 6 -0.04 -0.04 -0.03 0.01 0.01 0.00 0.01 0.01 0.01 48 6 -0.02 0.02 -0.02 0.01 0.00 0.01 0.02 0.00 0.02 49 6 0.04 -0.02 0.02 -0.03 0.00 0.00 -0.01 0.00 -0.01 50 6 -0.04 -0.03 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 51 1 0.06 -0.06 0.04 -0.07 0.01 -0.05 0.05 -0.05 0.06 52 1 0.06 0.08 0.20 -0.04 -0.04 -0.14 -0.07 -0.04 -0.12 53 1 -0.11 0.18 -0.01 0.09 -0.05 -0.04 -0.01 -0.03 0.01 54 1 0.25 0.14 0.00 -0.31 0.02 0.02 -0.08 -0.03 0.00 55 1 0.42 0.14 0.07 -0.18 0.04 0.02 -0.21 0.01 0.01 56 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 57 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 58 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.01 0.03 -0.10 0.00 -0.01 0.03 -0.01 -0.02 0.05 60 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.02 0.03 -0.05 0.00 -0.01 0.01 -0.01 -0.01 0.01 62 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.01 63 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 0.01 0.01 67 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 68 1 0.01 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 69 6 0.03 0.01 0.01 -0.02 0.00 0.00 0.04 0.02 0.01 70 6 0.04 0.01 0.00 -0.03 -0.01 0.00 0.12 0.05 -0.02 71 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 -0.01 -0.03 72 6 0.00 -0.02 0.00 0.01 0.00 0.00 -0.06 0.06 0.03 73 6 -0.03 0.00 -0.01 0.01 0.01 0.00 0.02 -0.04 0.00 74 1 -0.16 -0.20 -0.02 0.10 0.11 0.00 -0.33 -0.30 0.06 75 1 -0.01 0.05 0.09 0.02 -0.01 -0.06 -0.15 -0.06 0.25 76 1 -0.01 0.13 0.07 0.00 -0.03 -0.01 0.06 -0.24 -0.21 77 1 0.20 0.04 0.13 -0.08 -0.01 -0.06 -0.04 0.03 0.07 78 1 -0.04 -0.01 0.06 0.04 0.00 -0.05 -0.28 0.08 0.29 79 8 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.02 0.02 -0.01 80 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 81 1 -0.06 -0.06 0.06 0.04 0.04 -0.04 -0.21 -0.21 0.19 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 83 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.11 -0.10 -0.05 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 85 1 -0.02 0.02 0.04 -0.01 -0.01 0.01 0.17 -0.04 -0.26 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.04 87 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 88 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 89 1 -0.01 -0.01 0.03 0.00 0.00 0.00 0.09 0.02 -0.17 187 188 189 A A A Frequencies -- 1376.1882 1385.2993 1389.8749 Red. masses -- 1.2512 1.3812 1.5405 Frc consts -- 1.3962 1.5617 1.7533 IR Inten -- 21.3721 11.9211 4.9199 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 -0.01 0.00 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 3 6 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.00 4 6 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.06 -0.01 0.00 0.02 0.01 -0.01 0.05 0.03 0.00 7 1 0.00 0.16 0.04 0.00 -0.04 -0.01 -0.01 -0.08 -0.01 8 1 -0.01 -0.02 -0.03 0.01 0.01 0.01 0.02 0.03 0.05 9 1 -0.07 0.07 0.14 -0.01 -0.03 -0.06 -0.02 -0.02 -0.05 10 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.05 0.04 0.00 0.02 -0.01 0.00 0.01 -0.01 14 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.05 0.01 0.01 -0.02 0.00 0.01 -0.05 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.04 0.02 -0.03 -0.01 0.00 0.00 -0.03 -0.08 -0.01 24 6 0.00 -0.04 -0.01 0.00 0.01 0.00 -0.01 0.07 0.07 25 6 -0.01 -0.03 -0.05 0.00 0.00 0.00 0.04 -0.09 -0.07 26 6 0.07 0.01 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 27 6 -0.04 -0.01 0.01 0.01 0.00 0.00 0.02 0.02 0.02 28 1 -0.18 -0.12 0.15 0.01 0.03 -0.01 0.10 0.35 0.04 29 1 0.17 0.49 0.02 -0.03 -0.03 0.02 -0.05 0.48 0.30 30 1 -0.27 -0.10 0.30 0.01 0.00 -0.03 -0.10 -0.12 0.03 31 1 0.14 -0.02 0.10 -0.07 0.01 -0.04 -0.07 -0.07 -0.08 32 1 0.09 0.41 0.23 -0.06 -0.06 -0.05 -0.08 -0.36 -0.15 33 8 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 0.01 -0.01 34 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 35 8 -0.02 0.01 0.01 0.00 0.00 0.00 -0.02 0.02 0.02 36 1 -0.09 -0.21 -0.16 0.00 0.01 0.00 -0.10 -0.25 -0.18 37 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 38 1 -0.07 0.10 0.11 0.01 -0.02 -0.02 0.05 -0.07 -0.08 39 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.05 0.02 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 41 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.03 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 45 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.04 -0.01 46 6 0.01 -0.01 0.00 0.06 -0.10 0.03 -0.01 -0.01 0.00 47 6 0.00 0.00 0.01 0.00 0.03 0.03 -0.01 0.00 -0.02 48 6 -0.01 0.00 -0.01 -0.04 -0.03 -0.05 0.02 0.01 0.02 49 6 0.01 0.00 0.00 -0.02 0.03 0.04 -0.02 -0.01 -0.01 50 6 -0.02 0.00 0.00 0.01 0.01 -0.02 0.04 0.00 0.02 51 1 -0.05 0.08 -0.05 -0.42 0.50 -0.46 -0.01 0.06 0.00 52 1 0.02 0.02 0.08 0.12 0.04 0.28 -0.05 -0.03 -0.17 53 1 -0.01 0.01 0.00 0.25 -0.05 -0.11 0.02 0.00 -0.04 54 1 0.07 -0.01 -0.01 -0.06 -0.01 -0.02 -0.28 0.05 0.04 55 1 0.02 -0.03 -0.01 0.02 -0.18 -0.09 -0.07 0.13 0.06 56 8 0.00 0.00 0.00 -0.02 0.01 0.02 0.00 0.00 0.01 57 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 59 1 0.00 0.00 -0.01 0.01 0.03 -0.11 0.00 -0.01 0.05 60 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 61 1 0.01 0.01 -0.01 0.06 0.05 -0.08 -0.03 -0.03 0.05 62 6 0.00 -0.01 -0.01 0.01 0.04 0.04 0.00 -0.01 -0.01 63 8 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.01 64 8 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 65 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 66 1 0.00 0.01 0.01 0.03 -0.04 -0.03 -0.01 0.01 0.01 67 1 0.00 0.00 -0.01 0.00 -0.05 -0.02 0.00 0.01 -0.02 68 1 0.03 -0.01 -0.01 0.03 -0.07 0.00 0.03 0.00 -0.01 69 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 70 6 0.01 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 71 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 74 1 -0.04 -0.04 0.01 -0.06 -0.05 0.02 0.02 0.01 -0.01 75 1 -0.01 0.01 0.02 0.01 0.06 0.03 0.01 0.02 -0.01 76 1 0.01 -0.02 -0.01 -0.01 -0.04 0.01 0.00 -0.02 0.00 77 1 0.03 0.00 0.02 0.10 -0.02 0.03 -0.02 0.00 -0.01 78 1 -0.02 0.01 0.03 -0.06 0.05 0.04 -0.01 0.01 0.00 79 8 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 -0.02 -0.02 0.02 -0.03 -0.03 0.02 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 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 -0.02 0.01 -0.02 -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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 190 191 192 A A A Frequencies -- 1396.7640 1398.7092 1402.3514 Red. masses -- 1.3781 1.3552 1.5155 Frc consts -- 1.5840 1.5621 1.7560 IR Inten -- 24.0099 7.8761 303.7158 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.00 0.00 0.02 0.00 -0.01 2 6 -0.07 -0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.03 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 1 -0.10 -0.12 0.10 0.00 0.00 0.00 -0.03 0.00 -0.02 7 1 0.03 0.15 0.00 0.00 0.00 0.00 0.01 0.02 0.00 8 1 0.00 -0.02 -0.03 0.00 0.00 0.00 -0.02 -0.03 -0.05 9 1 0.29 0.20 0.44 0.00 0.00 -0.01 0.00 -0.04 -0.08 10 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 8 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.07 0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 0.13 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.01 0.00 24 6 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 25 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.06 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.27 0.05 -0.27 -0.01 -0.01 0.01 -0.02 -0.04 0.01 29 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.01 30 1 0.10 0.13 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 31 1 0.52 -0.15 0.17 -0.01 0.00 0.00 0.00 0.01 0.01 32 1 0.00 -0.09 -0.04 -0.03 0.01 -0.01 0.08 -0.01 0.03 33 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.01 0.00 -0.01 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 0.02 0.05 0.03 0.00 0.01 0.01 0.00 0.00 -0.01 37 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 39 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 45 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 46 6 0.01 -0.02 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 47 6 0.00 0.00 -0.01 0.00 0.03 0.02 -0.01 -0.04 -0.03 48 6 0.01 0.00 0.00 0.02 0.00 0.04 0.00 0.00 -0.03 49 6 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 50 6 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 51 1 -0.06 0.06 -0.07 0.02 -0.05 0.04 0.00 0.04 -0.02 52 1 -0.02 -0.01 -0.05 -0.12 -0.07 -0.26 0.04 0.06 0.21 53 1 0.02 0.01 -0.02 -0.08 0.03 0.02 -0.02 -0.02 0.04 54 1 -0.15 0.04 0.01 -0.02 -0.03 0.00 0.05 0.03 0.00 55 1 -0.04 0.06 0.03 0.11 -0.32 -0.20 -0.08 0.35 0.21 56 8 0.00 0.00 0.01 0.00 0.01 -0.02 0.01 -0.01 0.02 57 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 59 1 0.00 0.00 0.00 0.00 -0.01 0.04 -0.01 -0.01 0.02 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.02 -0.03 62 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.02 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.01 67 1 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.02 -0.01 68 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 69 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.02 0.05 70 6 0.00 0.00 0.00 0.03 0.00 -0.01 -0.01 -0.04 -0.02 71 6 0.00 0.00 0.00 -0.07 -0.07 0.02 -0.02 0.00 0.00 72 6 0.00 0.00 0.00 0.09 0.02 -0.04 0.02 0.00 -0.02 73 6 0.00 0.00 0.00 -0.05 0.01 0.02 0.02 0.01 -0.01 74 1 0.01 0.00 0.00 0.02 -0.04 -0.03 0.17 0.08 -0.10 75 1 0.01 0.02 0.00 0.23 0.50 -0.06 0.03 0.05 -0.05 76 1 -0.01 -0.01 0.01 -0.15 -0.13 0.27 -0.06 -0.03 0.08 77 1 -0.01 -0.01 -0.01 0.32 -0.11 0.00 -0.19 -0.02 -0.12 78 1 -0.01 0.02 0.00 -0.14 0.27 0.04 -0.17 0.46 -0.05 79 8 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.02 0.01 80 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.01 81 1 0.00 0.00 0.00 -0.06 -0.05 0.04 0.05 0.09 -0.08 82 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 83 1 -0.01 -0.01 0.00 -0.04 -0.04 -0.02 0.01 0.01 0.01 84 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 85 1 0.00 0.00 0.01 -0.13 0.03 0.20 -0.02 0.01 0.03 86 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.05 0.00 -0.12 87 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 0.08 88 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.02 89 1 0.01 0.00 -0.01 0.04 0.00 -0.07 0.26 0.05 -0.51 193 194 195 A A A Frequencies -- 1403.4769 1408.6397 1410.4218 Red. masses -- 1.6367 1.4650 1.7413 Frc consts -- 1.8994 1.7127 2.0409 IR Inten -- 32.5267 45.1598 48.8760 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.01 0.04 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 0.01 -0.03 -0.08 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.05 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 4 6 0.07 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.23 0.02 0.15 0.01 0.00 0.01 0.01 0.02 -0.02 7 1 -0.10 -0.22 0.05 -0.01 -0.01 0.01 0.00 -0.01 0.00 8 1 0.15 0.24 0.42 0.01 0.01 0.02 -0.01 -0.01 -0.02 9 1 -0.12 0.28 0.55 -0.02 0.02 0.03 -0.04 -0.05 -0.09 10 8 0.06 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 11 8 0.00 0.00 0.02 0.00 0.00 0.00 0.00 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 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 14 8 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 -0.24 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 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 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.04 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 -0.01 0.02 0.07 0.02 -0.03 -0.15 -0.07 24 6 0.00 -0.01 -0.01 -0.04 0.01 0.01 0.03 -0.03 -0.05 25 6 0.00 0.01 0.01 0.01 0.00 0.00 -0.02 0.03 0.03 26 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 27 6 0.03 0.00 0.01 0.00 -0.03 -0.01 0.00 0.05 0.04 28 1 -0.04 0.04 0.05 -0.09 -0.27 -0.01 0.12 0.56 0.08 29 1 0.00 -0.05 -0.03 -0.02 -0.05 0.00 0.04 -0.09 -0.10 30 1 0.01 -0.06 -0.03 0.00 0.01 0.00 0.02 -0.04 -0.03 31 1 -0.19 0.03 -0.09 -0.08 0.10 0.02 0.09 -0.17 -0.05 32 1 0.01 0.09 0.04 0.18 -0.10 0.05 0.05 0.31 0.12 33 8 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 0.04 34 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 36 1 0.00 0.00 0.00 -0.02 -0.04 -0.03 0.04 0.10 0.07 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 38 1 -0.01 0.05 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.03 39 6 0.00 0.00 0.00 0.01 -0.04 -0.02 -0.03 0.09 0.06 40 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.02 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 42 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.01 43 1 0.00 0.00 0.00 0.01 0.03 0.04 -0.03 -0.08 -0.08 44 1 0.00 -0.01 0.00 0.00 0.04 0.02 0.01 -0.10 -0.06 45 1 0.00 -0.01 0.00 0.04 0.05 0.01 -0.08 -0.11 -0.03 46 6 0.00 0.00 0.00 0.01 -0.04 -0.02 -0.01 0.01 -0.02 47 6 0.00 0.00 0.00 0.01 -0.04 -0.05 0.02 -0.02 0.00 48 6 0.00 0.00 -0.01 0.02 0.02 0.01 -0.02 -0.01 -0.03 49 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.01 0.02 0.00 50 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 51 1 0.02 -0.02 0.02 -0.07 0.15 -0.09 0.05 -0.04 0.04 52 1 0.02 0.01 0.06 -0.04 0.00 -0.04 0.09 0.05 0.23 53 1 0.00 -0.01 0.01 -0.15 0.04 0.07 0.00 -0.05 0.07 54 1 0.06 -0.01 0.00 -0.05 0.03 0.01 0.18 0.00 -0.01 55 1 0.01 0.01 0.01 -0.31 0.45 0.25 -0.16 0.17 0.12 56 8 0.00 0.00 0.00 0.01 -0.01 0.04 0.00 -0.01 0.01 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 59 1 0.00 0.00 0.00 -0.01 -0.03 0.09 0.00 -0.01 0.02 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 61 1 0.00 0.01 -0.01 0.01 0.00 -0.01 0.02 0.04 -0.06 62 6 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.00 0.01 63 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.01 -0.03 -0.03 0.00 -0.01 -0.01 67 1 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.01 0.00 68 1 0.00 0.00 0.00 0.02 -0.05 0.00 -0.01 0.00 0.00 69 6 0.00 0.00 0.01 0.01 -0.01 -0.03 0.01 0.00 -0.02 70 6 0.00 -0.01 0.00 0.02 0.03 0.00 0.01 0.02 0.00 71 6 0.00 0.00 0.00 -0.04 -0.05 0.02 -0.03 -0.03 0.02 72 6 0.00 0.00 0.00 0.04 0.03 -0.03 0.03 0.03 -0.03 73 6 0.00 0.00 0.00 0.02 0.01 0.03 0.01 0.00 0.02 74 1 0.02 0.01 -0.01 -0.08 -0.02 0.05 -0.06 -0.01 0.04 75 1 0.00 0.00 -0.01 0.13 0.26 -0.05 0.10 0.19 -0.04 76 1 -0.01 0.00 0.01 -0.10 -0.18 0.11 -0.08 -0.14 0.08 77 1 -0.02 0.00 -0.01 -0.18 -0.08 -0.17 -0.15 -0.07 -0.13 78 1 -0.02 0.07 -0.01 0.03 -0.15 0.05 0.01 -0.07 0.03 79 8 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 81 1 0.01 0.01 -0.01 -0.06 -0.08 0.07 -0.04 -0.05 0.04 82 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 83 1 0.00 0.00 0.00 -0.06 -0.06 -0.02 -0.04 -0.04 -0.02 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 0.01 0.05 -0.02 0.01 0.03 86 6 0.01 0.00 -0.02 -0.02 0.00 0.06 -0.01 0.00 0.03 87 8 0.00 0.00 0.01 0.01 0.00 -0.04 0.01 0.00 -0.02 88 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 89 1 0.04 0.01 -0.07 -0.12 -0.03 0.24 -0.07 -0.01 0.13 196 197 198 A A A Frequencies -- 1413.4964 1421.0642 1426.4017 Red. masses -- 1.4480 1.4847 1.3975 Frc consts -- 1.7046 1.7665 1.6753 IR Inten -- 24.8767 34.0605 74.0940 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.02 0.04 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 3 6 0.01 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 -0.12 0.02 0.10 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.04 -0.02 -0.04 0.00 0.00 0.00 6 1 -0.01 -0.01 0.01 0.23 0.51 -0.32 0.00 0.00 0.00 7 1 0.01 0.01 -0.01 0.33 -0.10 -0.30 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.05 0.00 -0.02 0.00 0.00 0.00 9 1 0.05 0.02 0.04 0.00 0.00 -0.02 -0.01 0.00 -0.01 10 8 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 -0.01 -0.04 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 -0.32 0.26 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.03 -0.02 -0.02 0.00 0.00 0.00 15 1 0.00 0.02 0.00 -0.09 0.39 0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.04 -0.02 0.03 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 23 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 24 6 0.02 0.02 0.03 0.00 0.00 0.00 -0.03 0.00 -0.01 25 6 0.00 -0.02 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 26 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 27 6 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 28 1 0.01 -0.14 -0.06 -0.01 0.00 0.01 -0.01 0.01 0.02 29 1 -0.02 0.14 0.09 -0.01 -0.01 0.00 -0.01 -0.07 -0.01 30 1 -0.03 0.01 0.03 -0.02 0.01 0.01 0.02 0.00 -0.02 31 1 0.00 0.03 0.01 -0.04 0.01 -0.02 -0.01 0.01 0.00 32 1 -0.25 -0.15 -0.16 -0.01 0.01 0.00 0.23 0.03 0.12 33 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 34 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 -0.04 -0.02 0.00 0.00 0.00 -0.01 -0.03 -0.02 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 39 6 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 44 1 0.00 0.03 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 45 1 0.02 0.03 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 46 6 -0.04 0.06 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 47 6 0.03 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.06 -0.03 -0.08 0.00 0.00 0.00 -0.02 0.01 0.00 49 6 -0.03 0.04 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 50 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.03 -0.01 0.00 51 1 0.20 -0.25 0.22 0.00 0.00 0.00 0.00 -0.04 0.01 52 1 0.26 0.10 0.49 0.00 0.00 0.00 0.05 0.00 -0.06 53 1 0.33 -0.16 -0.10 -0.01 0.00 0.00 0.07 0.02 -0.08 54 1 0.03 0.04 0.02 0.01 0.00 0.00 -0.18 0.07 0.02 55 1 -0.03 -0.12 -0.01 0.00 0.00 0.00 0.03 -0.04 -0.02 56 8 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 57 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 59 1 0.02 0.04 -0.13 0.00 0.00 0.00 0.02 0.03 -0.10 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 61 1 -0.01 -0.01 0.03 0.00 0.00 0.00 -0.03 -0.04 0.07 62 6 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 63 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.02 0.04 0.03 0.00 0.00 0.00 -0.01 0.01 0.01 67 1 0.00 0.04 0.01 0.00 0.00 0.00 0.00 0.01 0.01 68 1 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 69 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 70 6 0.01 0.01 0.00 0.00 0.00 0.00 0.04 -0.04 -0.04 71 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.05 0.06 0.10 72 6 0.02 0.03 -0.02 0.00 0.00 0.00 0.00 -0.03 -0.01 73 6 0.02 0.00 0.03 0.00 0.00 0.00 0.01 0.01 0.01 74 1 -0.06 0.00 0.05 0.00 0.00 0.00 -0.03 0.00 0.02 75 1 0.08 0.14 -0.04 0.00 0.00 0.00 -0.07 -0.34 -0.37 76 1 -0.05 -0.16 0.04 0.00 0.00 0.00 0.04 0.12 -0.03 77 1 -0.18 -0.07 -0.14 0.00 0.00 0.00 -0.10 -0.01 -0.04 78 1 -0.01 0.00 0.02 0.00 0.00 0.00 -0.25 0.49 0.02 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 81 1 -0.03 -0.03 0.03 0.00 0.00 0.00 -0.07 -0.03 0.03 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.02 83 1 -0.03 -0.03 -0.01 0.00 0.00 0.00 -0.26 -0.27 -0.11 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 85 1 -0.02 0.01 0.02 0.00 0.00 0.00 -0.05 0.01 0.07 86 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.04 87 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 89 1 -0.03 -0.01 0.06 0.00 0.00 0.00 -0.10 -0.03 0.20 199 200 201 A A A Frequencies -- 1427.7821 1432.9147 1436.4622 Red. masses -- 1.3017 1.3910 1.3891 Frc consts -- 1.5635 1.6828 1.6887 IR Inten -- 0.4827 33.9754 25.4907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.01 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 -0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 6 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.30 0.22 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.08 -0.12 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 9 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.50 0.01 0.10 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 -0.02 0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.18 -0.15 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.18 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 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 0.00 0.00 0.00 -0.01 0.00 23 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 24 6 -0.08 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 25 6 0.03 0.01 0.00 0.00 0.00 0.00 0.02 0.02 -0.02 26 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 -0.04 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.02 28 1 -0.04 0.01 0.04 0.00 0.00 0.00 -0.09 0.08 0.11 29 1 -0.04 -0.18 -0.03 0.00 0.01 0.00 -0.11 -0.07 0.07 30 1 0.05 0.00 -0.05 0.00 0.00 0.00 -0.15 0.10 0.12 31 1 -0.02 0.03 0.01 0.00 0.00 0.00 -0.44 0.07 -0.20 32 1 0.57 0.07 0.28 -0.02 -0.01 -0.01 -0.03 0.14 0.06 33 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.01 -0.04 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 0.01 36 1 -0.03 -0.07 -0.05 0.00 0.00 0.00 -0.04 -0.09 -0.07 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 38 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.10 -0.14 -0.13 39 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 45 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.01 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 48 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 49 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.07 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 51 1 0.00 -0.10 0.03 0.02 -0.01 0.01 0.01 0.00 0.00 52 1 0.06 0.01 0.01 0.02 0.01 0.03 -0.01 0.00 0.01 53 1 0.20 0.00 -0.16 0.00 -0.01 0.01 -0.02 0.00 0.02 54 1 -0.47 0.17 0.05 0.01 0.00 0.00 0.03 -0.01 0.00 55 1 0.01 -0.09 -0.04 -0.13 0.05 0.04 -0.01 0.01 0.00 56 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 58 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.02 0.04 -0.13 0.00 0.00 0.02 0.00 -0.01 0.03 60 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.05 -0.07 0.12 0.00 0.00 -0.01 0.00 0.01 -0.01 62 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.02 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 67 1 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.01 0.00 68 1 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.01 0.02 0.02 -0.02 0.00 0.00 0.00 70 6 -0.02 0.01 0.02 -0.01 -0.10 0.00 0.00 0.00 0.00 71 6 0.02 -0.03 -0.04 0.03 -0.01 -0.10 0.00 0.00 0.00 72 6 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 73 6 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 74 1 0.00 0.00 0.00 -0.05 -0.01 0.01 0.00 0.00 0.00 75 1 0.03 0.14 0.16 -0.07 0.16 0.37 0.00 0.00 0.00 76 1 -0.02 -0.08 0.01 -0.02 -0.02 0.02 0.00 0.01 0.00 77 1 -0.02 0.00 -0.01 0.02 0.08 0.11 0.02 0.00 0.01 78 1 0.08 -0.16 -0.01 -0.29 0.57 0.01 0.00 0.00 0.00 79 8 0.00 0.00 -0.01 0.02 0.00 0.02 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 81 1 0.04 0.02 -0.02 0.17 0.19 -0.17 0.00 0.00 0.00 82 8 -0.02 0.00 0.01 -0.03 0.00 0.02 0.00 0.00 0.00 83 1 0.11 0.11 0.05 0.22 0.22 0.09 0.00 0.00 0.00 84 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 85 1 0.03 -0.01 -0.04 0.05 -0.01 -0.08 0.00 0.00 0.01 86 6 0.01 0.00 -0.02 -0.03 0.00 0.06 0.00 0.00 0.00 87 8 0.00 0.00 0.01 0.01 -0.01 -0.05 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 89 1 0.04 0.01 -0.08 -0.16 -0.04 0.32 0.00 0.00 0.00 202 203 204 A A A Frequencies -- 1439.2823 1452.4410 1455.7395 Red. masses -- 1.3226 1.3622 1.3850 Frc consts -- 1.6142 1.6932 1.7293 IR Inten -- 12.4880 4.2172 78.1357 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 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.08 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.01 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 6 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.11 0.27 -0.22 7 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.22 -0.04 0.16 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 9 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.08 0.03 0.04 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.01 0.00 -0.03 13 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.23 0.20 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 -0.17 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -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 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 25 6 0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.03 -0.03 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.05 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 28 1 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.01 -0.02 29 1 -0.01 -0.02 0.01 -0.02 -0.02 0.01 -0.16 -0.11 0.10 30 1 0.02 -0.01 -0.02 0.02 -0.01 -0.02 -0.22 0.41 0.27 31 1 0.02 0.01 0.01 0.00 0.01 0.00 0.02 0.00 -0.02 32 1 0.11 -0.01 0.04 0.04 0.01 0.02 -0.06 0.13 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 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 36 1 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.04 -0.10 -0.07 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.04 38 1 0.00 0.01 0.00 0.00 0.00 0.00 0.21 -0.34 -0.29 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 46 6 -0.02 0.01 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 47 6 0.04 -0.01 0.02 -0.08 0.01 0.00 0.00 0.00 0.00 48 6 0.07 -0.04 -0.05 0.11 -0.02 -0.02 0.01 0.00 0.00 49 6 -0.03 0.05 0.00 -0.02 0.03 0.00 0.00 -0.01 0.00 50 6 0.03 -0.01 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 51 1 0.03 -0.07 0.05 -0.05 0.01 -0.04 0.00 0.00 0.00 52 1 -0.12 0.03 0.37 -0.22 -0.01 0.17 -0.02 0.00 0.01 53 1 -0.03 -0.19 0.19 -0.08 -0.11 0.15 0.01 0.02 -0.03 54 1 -0.16 0.05 0.03 -0.13 0.01 0.01 0.03 -0.02 0.00 55 1 -0.31 0.05 0.05 0.56 -0.15 -0.11 0.00 0.01 0.00 56 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 57 8 0.00 0.02 -0.03 0.00 -0.02 0.03 0.00 0.00 0.00 58 8 -0.03 0.03 -0.02 -0.03 0.02 -0.02 0.00 0.00 0.00 59 1 -0.06 -0.13 0.42 -0.06 -0.14 0.39 0.00 -0.01 0.02 60 8 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 61 1 0.10 0.10 -0.18 0.09 0.10 -0.17 -0.01 -0.02 0.03 62 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.01 0.01 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 67 1 0.00 0.02 0.01 0.00 0.01 0.01 0.00 0.01 0.00 68 1 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 69 6 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 70 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 71 6 0.00 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 72 6 0.01 -0.03 0.02 -0.01 0.02 -0.01 0.00 0.00 0.00 73 6 -0.06 0.00 -0.01 0.06 0.00 0.02 0.00 0.00 0.00 74 1 0.03 -0.01 -0.02 -0.03 0.01 0.02 0.00 0.00 0.00 75 1 -0.01 -0.07 -0.06 0.00 0.02 0.02 0.00 0.00 0.00 76 1 0.06 0.15 -0.01 -0.03 -0.13 -0.03 0.00 0.00 0.00 77 1 0.47 0.04 0.23 -0.41 -0.03 -0.19 0.00 0.00 0.00 78 1 0.03 0.00 -0.02 -0.07 0.01 0.04 0.00 0.00 0.00 79 8 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 0.01 0.00 0.00 0.00 81 1 -0.05 -0.04 0.04 0.05 0.05 -0.05 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 85 1 -0.07 0.02 0.10 0.05 -0.02 -0.07 0.00 0.00 0.00 86 6 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 88 8 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 -0.03 -0.01 0.06 0.00 0.00 0.00 205 206 207 A A A Frequencies -- 1459.1642 1465.7185 1471.8126 Red. masses -- 1.3004 1.4268 1.4771 Frc consts -- 1.6313 1.8060 1.8852 IR Inten -- 42.2178 14.1464 5.4672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.01 0.00 0.00 2 6 -0.01 0.00 0.00 -0.11 0.00 -0.03 0.03 0.00 0.01 3 6 0.00 0.00 0.01 0.04 0.01 0.07 -0.01 0.00 -0.02 4 6 0.00 0.00 0.00 0.03 0.00 -0.04 -0.01 0.00 0.01 5 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 6 1 -0.01 0.02 -0.02 -0.17 0.21 -0.21 0.04 -0.04 0.04 7 1 -0.02 0.00 0.01 -0.17 -0.02 0.12 0.04 0.00 -0.03 8 1 0.00 0.00 0.00 -0.03 -0.02 -0.04 0.00 0.00 0.00 9 1 0.03 0.00 0.00 0.46 0.00 0.04 -0.14 -0.01 -0.03 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 -0.01 0.02 0.00 0.01 -0.01 12 8 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.01 13 1 0.00 -0.02 0.02 -0.01 -0.21 0.17 0.00 0.05 -0.04 14 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.02 -0.10 -0.01 -0.01 0.03 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 22 1 0.00 0.00 0.00 0.02 0.02 0.00 0.01 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.04 0.01 25 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.12 0.06 -0.09 26 6 0.00 0.00 0.00 0.02 0.03 0.05 -0.07 0.00 0.07 27 6 0.00 0.00 0.00 0.05 -0.02 0.01 -0.02 -0.02 -0.02 28 1 0.00 -0.01 -0.01 -0.05 0.05 0.06 0.01 -0.01 -0.02 29 1 -0.02 0.00 0.03 0.02 0.02 0.00 -0.37 -0.20 0.28 30 1 0.00 0.01 0.00 0.21 -0.35 -0.28 0.30 -0.04 -0.30 31 1 -0.02 0.01 -0.01 -0.27 0.07 -0.10 0.17 0.09 0.15 32 1 0.03 0.00 0.01 -0.01 0.01 0.00 -0.22 0.31 0.06 33 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 34 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.04 36 1 -0.01 -0.03 -0.01 -0.01 -0.04 -0.02 -0.14 -0.38 -0.26 37 8 0.00 0.00 0.00 -0.02 -0.01 -0.03 0.00 0.00 -0.01 38 1 0.01 -0.01 -0.01 -0.18 0.27 0.24 -0.03 0.06 0.03 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.01 0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 44 1 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 45 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 46 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.08 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.05 0.09 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 50 6 0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 0.01 0.00 51 1 0.01 0.02 0.02 0.00 0.00 0.00 0.01 0.01 0.00 52 1 0.27 -0.02 -0.22 -0.01 0.00 0.01 0.00 0.00 0.00 53 1 -0.22 -0.30 0.51 0.01 0.02 -0.02 -0.01 0.02 -0.01 54 1 -0.13 0.10 0.04 0.03 -0.01 0.00 0.10 -0.04 -0.01 55 1 0.02 -0.04 -0.03 -0.01 0.00 0.00 0.00 0.01 0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.04 0.09 -0.30 0.00 0.00 0.01 0.00 0.00 -0.01 60 8 -0.03 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.22 0.25 -0.43 -0.01 -0.01 0.02 -0.01 0.00 0.01 62 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.04 0.01 -0.01 67 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 0.02 -0.04 68 1 0.00 0.02 0.00 0.01 -0.01 0.00 0.02 -0.02 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.02 73 6 0.01 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 -0.01 0.00 0.00 75 1 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.00 76 1 0.05 -0.04 -0.07 0.00 0.00 0.00 0.08 -0.05 -0.09 77 1 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 79 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 85 1 -0.04 0.01 0.05 0.00 0.00 0.00 -0.07 0.02 0.11 86 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 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 0.00 208 209 210 A A A Frequencies -- 1472.6778 1489.3417 1493.0824 Red. masses -- 1.2005 1.2818 1.2740 Frc consts -- 1.5340 1.6752 1.6734 IR Inten -- 50.3031 116.7433 23.4592 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 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 -0.02 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.06 -0.02 0.05 0.00 0.00 0.00 0.01 0.02 0.00 30 1 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 31 1 0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.03 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.02 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 47 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 48 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 51 1 0.01 0.00 0.01 0.01 -0.01 0.01 -0.02 0.02 -0.03 52 1 0.02 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.01 53 1 -0.03 -0.03 0.06 0.01 0.01 -0.01 0.00 0.03 -0.02 54 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 55 1 -0.04 -0.02 -0.01 -0.05 0.01 0.01 -0.01 0.02 0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 60 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.03 0.03 -0.05 -0.01 -0.01 0.01 0.00 -0.01 0.01 62 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.07 0.04 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 -0.05 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 65 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.09 -0.04 66 1 -0.03 0.04 0.03 -0.01 0.02 0.02 -0.20 0.39 0.38 67 1 0.00 0.05 0.01 0.00 0.02 0.01 0.01 0.47 0.19 68 1 -0.02 0.04 0.00 0.00 0.03 0.00 -0.17 0.58 -0.04 69 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.03 0.00 -0.12 0.00 0.00 0.01 71 6 -0.01 0.00 0.01 -0.03 -0.01 0.03 0.00 0.00 0.00 72 6 -0.03 -0.02 -0.09 0.01 -0.01 0.01 0.00 0.00 0.01 73 6 -0.02 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 74 1 0.03 0.00 -0.03 -0.02 -0.03 0.00 0.00 0.00 0.00 75 1 -0.04 -0.07 -0.01 0.01 0.01 -0.09 0.00 0.01 0.01 76 1 -0.40 0.26 0.48 0.02 0.00 0.00 0.03 -0.02 -0.03 77 1 0.07 -0.02 -0.03 0.07 0.00 0.03 -0.01 0.00 0.00 78 1 -0.02 -0.04 0.02 -0.41 -0.42 0.35 0.02 0.02 -0.02 79 8 0.00 0.00 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 0.07 0.00 0.00 0.00 81 1 0.01 0.01 -0.01 0.44 0.39 -0.36 -0.02 -0.02 0.02 82 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 83 1 -0.02 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 84 8 0.03 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 85 1 0.38 -0.12 -0.54 -0.04 0.00 0.06 -0.03 0.01 0.04 86 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 0.01 -0.04 0.00 0.00 0.00 211 212 213 A A A Frequencies -- 1494.4174 1513.0888 1514.0557 Red. masses -- 1.2546 1.0479 1.0463 Frc consts -- 1.6508 1.4135 1.4131 IR Inten -- 11.4499 6.8357 2.6922 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 -0.02 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 0.01 0.00 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 23 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 0.05 0.01 0.00 0.01 0.00 0.00 0.00 0.00 29 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 31 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.01 0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 -0.04 -0.04 -0.01 0.01 -0.01 0.00 0.00 0.00 41 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.02 -0.08 -0.05 -0.03 0.03 -0.04 0.00 0.00 0.00 43 1 0.06 0.35 0.37 0.19 -0.28 -0.33 0.00 0.00 0.00 44 1 -0.04 0.44 0.28 -0.13 0.19 0.42 0.00 0.00 0.00 45 1 0.39 0.53 0.08 0.44 -0.38 0.45 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 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 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 63 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.41 0.09 0.43 67 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.42 -0.20 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.37 -0.19 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 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 0.00 -0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 0.00 214 215 216 A A A Frequencies -- 1515.4379 1521.5795 1529.4164 Red. masses -- 1.1745 1.0471 1.0543 Frc consts -- 1.5892 1.4283 1.4529 IR Inten -- 8.9049 8.1315 8.4753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.02 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 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.04 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 0.00 18 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.05 -0.07 0.03 0.00 0.00 0.00 0.05 -0.01 -0.03 20 1 -0.38 0.22 -0.44 0.00 0.00 0.00 -0.44 -0.11 0.51 21 1 -0.20 0.30 -0.16 0.00 0.00 0.00 -0.19 0.59 0.04 22 1 -0.31 0.58 0.06 0.00 0.00 0.00 -0.13 -0.35 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -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 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.02 0.03 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 0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.05 -0.02 0.03 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.68 0.05 0.04 0.00 0.00 0.00 44 1 0.00 0.00 0.01 0.19 0.48 -0.43 0.00 0.00 0.00 45 1 0.01 -0.01 0.01 -0.16 -0.23 -0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 67 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 68 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 0.00 217 218 219 A A A Frequencies -- 1535.3016 1543.0559 1699.8889 Red. masses -- 1.0499 1.0526 7.9321 Frc consts -- 1.4580 1.4766 13.5045 IR Inten -- 6.0774 14.6503 69.9864 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 -0.35 -0.25 -0.36 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.28 0.26 0.38 6 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.05 -0.05 0.03 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.09 -0.21 8 1 0.00 0.00 0.00 0.00 0.01 0.01 0.10 -0.25 -0.45 9 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.03 0.08 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.02 0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.07 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.06 0.06 17 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.01 19 6 0.00 0.00 0.00 -0.03 -0.04 -0.03 0.00 0.00 0.00 20 1 0.00 0.00 0.01 -0.28 0.06 -0.07 0.00 0.00 0.03 21 1 -0.01 0.00 -0.01 0.22 0.18 0.64 0.02 -0.01 0.04 22 1 -0.01 -0.01 0.00 0.59 0.26 -0.06 0.04 -0.02 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 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 29 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.01 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 32 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.02 -0.05 -0.04 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 0.01 0.00 -0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.45 -0.19 0.04 0.01 0.00 0.00 0.00 0.00 0.00 67 1 -0.06 -0.29 0.66 0.00 0.00 0.01 0.00 0.00 0.00 68 1 -0.44 0.14 0.09 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 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 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 0.00 220 221 222 A A A Frequencies -- 1797.6767 1809.1376 1814.0262 Red. masses -- 11.1117 11.6610 12.4969 Frc consts -- 21.1570 22.4868 24.2292 IR Inten -- 226.6769 281.3982 233.1141 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 -0.02 2 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.02 0.03 6 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.04 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.03 -0.09 9 1 0.00 0.00 0.00 -0.05 0.03 0.03 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 11 8 0.00 0.00 0.00 -0.01 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 0.02 0.01 16 6 0.00 0.00 0.00 0.07 -0.04 0.00 0.72 -0.36 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.01 18 8 0.00 0.00 0.00 -0.05 0.02 0.00 -0.47 0.24 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.02 20 1 0.00 0.00 0.00 0.01 0.00 0.01 0.13 -0.04 0.05 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 -0.09 0.05 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 -0.06 -0.04 23 6 0.00 0.00 0.00 -0.05 -0.04 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 -0.01 0.00 0.00 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 0.02 0.01 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.01 -0.02 -0.03 0.00 0.00 0.00 29 1 0.00 0.02 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 -0.01 0.00 0.00 0.00 31 1 0.01 0.00 0.00 -0.01 0.04 -0.02 0.00 0.00 0.01 32 1 -0.02 -0.02 0.00 0.00 0.01 0.01 0.00 0.00 0.00 33 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 34 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.03 0.03 -0.08 0.00 -0.01 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 -0.01 -0.01 0.00 0.01 39 6 0.00 0.00 0.00 0.63 0.34 -0.33 -0.07 -0.04 0.04 40 8 0.00 0.00 0.00 -0.05 0.00 0.04 0.01 0.00 -0.01 41 8 0.00 0.00 0.00 -0.40 -0.21 0.21 0.04 0.02 -0.02 42 6 0.00 0.00 0.00 0.02 0.03 0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 -0.09 -0.14 0.00 0.01 0.01 44 1 0.00 0.00 0.00 0.05 -0.13 -0.10 -0.01 0.01 0.01 45 1 0.00 0.00 0.00 -0.13 -0.20 -0.04 0.01 0.02 0.00 46 6 -0.03 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.04 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 54 1 -0.04 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.01 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 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.28 -0.48 0.53 0.00 0.00 -0.01 0.00 0.00 0.00 63 8 -0.02 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 64 8 -0.17 0.30 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.03 0.08 0.15 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.02 0.13 0.12 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.09 0.24 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 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 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 8 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 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.01 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 0.02 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 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 223 224 225 A A A Frequencies -- 1856.8009 3024.5442 3025.0230 Red. masses -- 10.0331 1.0832 1.0816 Frc consts -- 20.3806 5.8384 5.8314 IR Inten -- 272.9746 40.3318 14.0936 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 0.01 0.00 0.01 -0.02 0.01 -0.03 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.06 0.02 -0.05 24 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.05 0.03 -0.05 -0.01 0.00 -0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.10 0.04 -0.09 0.70 -0.28 0.63 29 1 0.00 0.00 0.00 0.66 -0.31 0.64 0.10 -0.05 0.09 30 1 0.00 0.00 0.00 -0.07 0.02 -0.06 -0.04 0.01 -0.04 31 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.03 -0.03 32 1 0.00 0.00 0.00 0.05 0.06 -0.12 0.00 0.01 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.03 0.02 -0.04 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 -0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 76 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.04 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 8 -0.01 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 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 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.48 0.54 0.09 0.00 0.00 0.00 0.00 0.00 0.00 87 8 -0.04 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 88 8 -0.29 -0.33 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.20 -0.04 0.45 0.00 0.00 0.00 0.00 0.00 0.00 226 227 228 A A A Frequencies -- 3026.3487 3027.9394 3045.2386 Red. masses -- 1.0842 1.0841 1.0859 Frc consts -- 5.8507 5.8563 5.9333 IR Inten -- 41.8241 28.5236 24.7377 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 -0.05 0.02 -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 0.60 -0.25 0.75 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 0.00 0.01 -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 0.00 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 0.03 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 29 1 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.97 -0.20 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.04 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 55 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.06 0.09 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 71 6 0.00 0.00 0.00 -0.07 0.04 -0.02 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 73 6 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 1 0.00 0.00 0.00 0.84 -0.39 0.31 0.00 0.00 0.00 76 1 0.00 0.00 0.00 -0.09 0.01 -0.06 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 78 1 0.00 0.00 0.00 -0.10 -0.04 -0.12 0.00 0.00 0.00 79 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 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 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 0.00 229 230 231 A A A Frequencies -- 3061.8045 3067.5300 3067.8341 Red. masses -- 1.0870 1.0857 1.0317 Frc consts -- 6.0039 6.0192 5.7207 IR Inten -- 26.9996 4.9508 26.1513 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 0.02 -0.04 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.15 0.67 0.26 21 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.39 -0.17 0.19 22 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 -0.48 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.03 0.03 -0.07 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 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.10 -0.05 0.09 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.03 0.01 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 31 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 32 1 -0.36 -0.38 0.83 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 -0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.01 -0.03 0.04 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 73 6 0.00 0.00 0.00 -0.02 -0.06 0.04 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.27 -0.28 0.28 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.03 -0.01 0.01 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.13 -0.02 0.09 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.19 0.66 -0.51 0.00 0.01 -0.01 78 1 0.00 0.00 0.00 0.03 0.01 0.04 0.00 0.00 0.00 79 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 -- 3074.6522 3078.8847 3080.6556 Red. masses -- 1.0874 1.0853 1.0295 Frc consts -- 6.0567 6.0616 5.7565 IR Inten -- 19.7731 24.0321 28.5304 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 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 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.01 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.45 -0.46 44 1 0.00 0.00 0.00 0.01 0.00 0.00 0.58 -0.10 0.18 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 0.11 0.35 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 -0.01 0.01 0.00 0.03 -0.03 0.03 0.00 0.00 0.00 70 6 -0.05 -0.02 -0.06 -0.01 -0.01 -0.02 0.00 0.00 0.00 71 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 72 6 0.02 0.00 0.01 -0.05 0.01 -0.04 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 74 1 0.06 -0.06 0.06 -0.33 0.34 -0.33 0.00 -0.01 0.00 75 1 0.11 -0.05 0.03 0.11 -0.05 0.04 0.00 0.00 0.00 76 1 -0.23 0.04 -0.17 0.59 -0.10 0.43 0.00 0.00 0.00 77 1 -0.01 -0.05 0.04 0.04 0.12 -0.10 0.00 0.00 0.00 78 1 0.56 0.22 0.72 0.17 0.07 0.22 0.00 0.00 0.00 79 8 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 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 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 0.00 0.01 -0.01 0.00 -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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 235 236 237 A A A Frequencies -- 3084.9880 3086.0649 3087.2409 Red. masses -- 1.0857 1.0289 1.0840 Frc consts -- 6.0877 5.7734 6.0875 IR Inten -- 38.0342 26.5643 2.5717 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.02 31 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.05 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 51 1 0.02 0.00 -0.02 -0.04 0.00 0.04 0.67 0.01 -0.64 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.03 54 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 -0.05 0.35 55 1 0.00 0.03 -0.05 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 66 1 -0.02 -0.03 0.02 -0.26 -0.44 0.37 -0.02 -0.03 0.02 67 1 0.04 0.00 0.00 0.60 0.00 0.05 0.04 0.00 0.00 68 1 -0.01 0.00 -0.03 -0.13 -0.04 -0.45 -0.01 0.00 -0.03 69 6 -0.03 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 -0.04 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.37 -0.38 0.37 -0.02 0.02 -0.02 -0.01 0.01 -0.01 75 1 0.05 -0.03 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 76 1 0.46 -0.08 0.33 -0.03 0.01 -0.02 -0.01 0.00 -0.01 77 1 -0.10 -0.37 0.28 0.01 0.02 -0.01 0.00 0.02 -0.01 78 1 0.04 0.01 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 79 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 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 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 0.00 238 239 240 A A A Frequencies -- 3091.0233 3096.9291 3101.3260 Red. masses -- 1.0854 1.0863 1.0860 Frc consts -- 6.1103 6.1386 6.1545 IR Inten -- 17.3510 5.9388 3.7749 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 -0.07 0.03 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.01 0.03 -0.05 -0.05 0.00 -0.01 -0.01 7 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.11 0.06 0.05 0.81 -0.39 0.01 0.09 -0.05 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 0.00 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 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.05 0.02 -0.05 -0.02 0.01 -0.02 0.00 0.00 0.00 27 6 -0.02 -0.02 0.03 0.01 0.01 -0.02 -0.01 -0.01 0.01 28 1 0.01 0.00 0.01 0.02 -0.01 0.02 0.00 0.00 0.00 29 1 0.06 -0.03 0.06 0.02 -0.01 0.02 0.00 0.00 0.00 30 1 0.57 -0.21 0.58 0.21 -0.08 0.21 -0.03 0.01 -0.03 31 1 0.21 0.24 -0.39 -0.13 -0.15 0.23 0.07 0.08 -0.13 32 1 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.02 0.05 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 51 1 0.03 0.00 -0.03 0.01 0.00 -0.01 -0.26 -0.01 0.24 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.13 -0.17 54 1 0.00 0.00 -0.02 0.00 0.00 -0.02 0.04 -0.12 0.86 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 0.00 241 242 243 A A A Frequencies -- 3102.0268 3108.1026 3122.1360 Red. masses -- 1.0862 1.0874 1.0881 Frc consts -- 6.1582 6.1890 6.2489 IR Inten -- 23.9806 21.3732 12.7702 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 0.03 -0.02 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 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 -0.36 0.17 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 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.03 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.04 -0.02 0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 29 1 0.03 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.28 -0.10 0.28 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.32 -0.39 0.61 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.04 -0.07 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.06 50 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 51 1 -0.05 0.00 0.05 0.00 0.00 0.00 -0.04 0.00 0.04 52 1 0.00 -0.01 0.00 0.00 -0.11 0.02 -0.01 0.05 -0.01 53 1 -0.03 -0.03 -0.04 0.01 0.01 0.01 0.49 0.50 0.66 54 1 0.01 -0.03 0.18 0.00 0.00 0.02 0.01 -0.04 0.25 55 1 0.00 0.01 -0.01 0.02 -0.51 0.84 0.00 0.01 -0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 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 0.01 -0.01 0.01 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.01 -0.06 0.05 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 79 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 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 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 -- 3128.2214 3152.0448 3157.9462 Red. masses -- 1.0871 1.1041 1.1078 Frc consts -- 6.2681 6.4630 6.5092 IR Inten -- 11.2153 31.6878 16.5783 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 0.00 0.00 0.00 3 6 0.03 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.35 0.63 0.68 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 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 0.00 0.08 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 -0.02 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 -0.04 -0.06 -0.07 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.14 0.58 0.22 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.25 0.10 -0.15 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.04 -0.02 0.71 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 -0.06 0.05 -0.06 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.49 0.50 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.67 -0.10 0.19 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.02 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 0.00 247 248 249 A A A Frequencies -- 3173.9724 3177.5539 3190.9075 Red. masses -- 1.1093 1.1095 1.1075 Frc consts -- 6.5840 6.6004 6.6438 IR Inten -- 4.5200 3.1261 13.3690 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 -0.06 -0.04 0.07 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.03 0.16 0.08 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.69 0.30 -0.35 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.04 0.00 -0.51 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 0.01 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 0.07 -0.01 -0.07 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.21 0.20 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.31 0.06 -0.11 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.52 0.21 0.69 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.08 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.29 0.50 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.69 -0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.03 -0.01 -0.06 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 0.00 250 251 252 A A A Frequencies -- 3196.6565 3222.9301 3542.0521 Red. masses -- 1.1083 1.0906 1.0644 Frc consts -- 6.6730 6.6746 7.8680 IR Inten -- 8.2594 0.2101 141.9018 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.08 0.00 0.02 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.97 -0.05 -0.24 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 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.04 0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.13 -0.20 0.15 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.37 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.25 0.08 0.84 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 8 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 -0.01 -0.01 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 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 0.00 0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 0.02 88 8 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 -0.59 -0.74 -0.33 253 254 255 A A A Frequencies -- 3599.0467 3666.8594 3690.3329 Red. masses -- 1.0667 1.0647 1.0661 Frc consts -- 8.1407 8.4344 8.5544 IR Inten -- 302.5834 84.2133 210.1178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.02 -0.07 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.00 59 1 0.02 -0.01 0.00 0.01 0.00 0.00 0.94 -0.32 -0.04 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 -0.02 0.00 -0.01 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 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 79 8 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 -0.02 -0.03 -0.05 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.31 0.52 0.79 0.00 -0.01 -0.01 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 84 8 0.05 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.83 0.17 -0.52 0.00 0.00 0.00 0.01 0.00 0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 256 257 258 A A A Frequencies -- 3691.1119 3698.8947 3731.5071 Red. masses -- 1.0672 1.0654 1.0656 Frc consts -- 8.5665 8.5883 8.7423 IR Inten -- 110.5129 88.1002 13.1635 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 -0.01 0.01 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.04 13 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.19 0.69 0.69 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 0.01 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 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.05 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.75 0.20 -0.61 -0.05 -0.01 0.04 0.00 0.00 0.00 37 8 0.00 0.00 0.00 -0.05 0.01 -0.03 0.00 0.00 0.00 38 1 0.05 -0.01 0.04 0.82 -0.08 0.55 -0.02 0.00 -0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.10 0.03 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 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 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 -- 3734.9947 3743.1951 3745.3129 Red. masses -- 1.0659 1.0666 1.0663 Frc consts -- 8.7606 8.8052 8.8125 IR Inten -- 25.1711 20.9416 40.5634 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 0.01 0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.05 -0.02 0.03 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.82 0.29 -0.48 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 -0.01 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.17 0.75 0.64 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 8 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 -0.01 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.05 83 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.46 0.19 0.87 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 6 and mass 12.00000 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 6 and mass 12.00000 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Atom 54 has atomic number 1 and mass 1.00783 Atom 55 has atomic number 1 and mass 1.00783 Atom 56 has atomic number 8 and mass 15.99491 Atom 57 has atomic number 8 and mass 15.99491 Atom 58 has atomic number 8 and mass 15.99491 Atom 59 has atomic number 1 and mass 1.00783 Atom 60 has atomic number 8 and mass 15.99491 Atom 61 has atomic number 1 and mass 1.00783 Atom 62 has atomic number 6 and mass 12.00000 Atom 63 has atomic number 8 and mass 15.99491 Atom 64 has atomic number 8 and mass 15.99491 Atom 65 has atomic number 6 and mass 12.00000 Atom 66 has atomic number 1 and mass 1.00783 Atom 67 has atomic number 1 and mass 1.00783 Atom 68 has atomic number 1 and mass 1.00783 Atom 69 has atomic number 6 and mass 12.00000 Atom 70 has atomic number 6 and mass 12.00000 Atom 71 has atomic number 6 and mass 12.00000 Atom 72 has atomic number 6 and mass 12.00000 Atom 73 has atomic number 6 and mass 12.00000 Atom 74 has atomic number 1 and mass 1.00783 Atom 75 has atomic number 1 and mass 1.00783 Atom 76 has atomic number 1 and mass 1.00783 Atom 77 has atomic number 1 and mass 1.00783 Atom 78 has atomic number 1 and mass 1.00783 Atom 79 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 83 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 88 has atomic number 8 and mass 15.99491 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 0.99918 0.03974 -0.00726 Y -0.03738 0.84123 -0.53938 Z -0.01533 0.53921 0.84203 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00626 0.00111 0.00102 Rotational constants (GHZ): 0.13034 0.02322 0.02118 Zero-point vibrational energy 1842959.2 (Joules/Mol) 440.47782 (Kcal/Mol) Warning -- explicit consideration of 86 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 12.10 17.03 21.16 25.40 35.56 (Kelvin) 36.47 38.12 41.57 61.22 71.55 83.16 83.49 89.75 107.62 115.28 119.07 120.84 131.62 146.28 156.83 160.62 168.51 169.38 181.58 184.39 187.54 196.81 223.34 227.36 232.08 238.74 243.18 248.30 269.86 283.84 287.54 294.20 302.98 309.99 314.05 321.33 340.87 351.56 384.55 398.04 406.53 410.27 415.85 421.77 426.11 434.35 441.48 453.94 457.68 460.83 474.91 488.33 489.15 498.48 507.52 527.99 545.20 550.57 552.92 571.76 606.52 620.51 631.56 637.14 655.14 655.35 661.12 669.46 696.88 708.12 711.97 722.67 728.33 742.43 764.16 779.27 788.84 821.91 857.03 864.33 879.49 895.41 922.29 923.50 930.96 954.79 972.33 985.94 997.15 1030.83 1052.41 1060.03 1092.07 1106.93 1119.95 1139.46 1156.21 1169.41 1175.86 1184.48 1197.78 1213.14 1230.12 1232.85 1253.69 1269.08 1286.38 1287.35 1309.86 1317.10 1325.28 1345.66 1353.31 1366.22 1374.10 1412.88 1424.80 1435.38 1442.74 1489.49 1492.93 1499.22 1510.09 1513.95 1518.21 1520.09 1532.62 1537.16 1559.04 1575.35 1588.79 1592.51 1594.42 1601.48 1602.53 1610.52 1613.85 1627.40 1631.26 1632.25 1641.13 1654.66 1665.24 1690.98 1694.76 1703.47 1709.08 1715.62 1723.59 1727.05 1747.65 1748.51 1755.99 1761.05 1764.44 1764.81 1790.68 1802.05 1828.86 1830.93 1843.30 1849.99 1861.35 1874.04 1876.11 1881.30 1884.36 1887.24 1908.37 1915.09 1920.65 1928.01 1928.62 1934.70 1941.63 1949.71 1962.62 1962.70 1970.40 1974.65 1979.48 1980.03 1993.13 1999.72 2009.63 2012.43 2017.67 2019.29 2026.72 2029.28 2033.70 2044.59 2052.27 2054.26 2061.64 2066.75 2070.80 2089.74 2094.48 2099.41 2108.84 2117.61 2118.85 2142.83 2148.21 2150.13 2176.99 2178.39 2180.37 2189.21 2200.49 2208.95 2220.11 2445.76 2586.45 2602.94 2609.98 2671.52 4351.64 4352.33 4354.24 4356.52 4381.41 4405.25 4413.49 4413.92 4423.73 4429.82 4432.37 4438.60 4440.15 4441.85 4447.29 4455.78 4462.11 4463.12 4471.86 4492.05 4500.81 4535.08 4543.57 4566.63 4571.79 4591.00 4599.27 4637.07 5096.22 5178.22 5275.79 5309.56 5310.68 5321.88 5368.80 5373.82 5385.62 5388.66 Zero-point correction= 0.701946 (Hartree/Particle) Thermal correction to Energy= 0.752939 Thermal correction to Enthalpy= 0.753883 Thermal correction to Gibbs Free Energy= 0.611657 Sum of electronic and zero-point Energies= -2856.273161 Sum of electronic and thermal Energies= -2856.222168 Sum of electronic and thermal Enthalpies= -2856.221224 Sum of electronic and thermal Free Energies= -2856.363450 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 472.476 190.234 299.340 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.709 Rotational 0.889 2.981 39.747 Vibrational 470.699 184.272 213.884 Vibration 1 0.593 1.987 8.356 Vibration 2 0.593 1.987 7.676 Vibration 3 0.593 1.986 7.245 Vibration 4 0.593 1.986 6.882 Vibration 5 0.593 1.985 6.214 Vibration 6 0.593 1.985 6.164 Vibration 7 0.593 1.985 6.076 Vibration 8 0.593 1.984 5.904 Vibration 9 0.595 1.980 5.137 Vibration 10 0.595 1.978 4.828 Vibration 11 0.596 1.974 4.531 Vibration 12 0.596 1.974 4.523 Vibration 13 0.597 1.972 4.380 Vibration 14 0.599 1.966 4.023 Vibration 15 0.600 1.963 3.888 Vibration 16 0.600 1.961 3.824 Vibration 17 0.601 1.960 3.796 Vibration 18 0.602 1.955 3.628 Vibration 19 0.604 1.948 3.422 Vibration 20 0.606 1.942 3.287 Vibration 21 0.607 1.940 3.240 Vibration 22 0.608 1.935 3.147 Vibration 23 0.608 1.935 3.137 Vibration 24 0.611 1.927 3.003 Vibration 25 0.611 1.925 2.973 Vibration 26 0.612 1.923 2.941 Vibration 27 0.614 1.917 2.848 Vibration 28 0.620 1.897 2.607 Vibration 29 0.621 1.894 2.573 Vibration 30 0.622 1.890 2.534 Vibration 31 0.624 1.884 2.481 Vibration 32 0.625 1.881 2.446 Vibration 33 0.626 1.876 2.407 Vibration 34 0.632 1.857 2.252 Vibration 35 0.637 1.844 2.158 Vibration 36 0.638 1.840 2.134 Vibration 37 0.640 1.834 2.092 Vibration 38 0.643 1.825 2.039 Vibration 39 0.645 1.817 1.997 Vibration 40 0.646 1.813 1.973 Vibration 41 0.649 1.806 1.932 Vibration 42 0.656 1.784 1.826 Vibration 43 0.660 1.772 1.771 Vibration 44 0.672 1.733 1.614 Vibration 45 0.678 1.717 1.554 Vibration 46 0.682 1.706 1.518 Vibration 47 0.683 1.701 1.503 Vibration 48 0.686 1.694 1.480 Vibration 49 0.688 1.687 1.456 Vibration 50 0.690 1.681 1.438 Vibration 51 0.694 1.670 1.406 Vibration 52 0.697 1.661 1.379 Vibration 53 0.703 1.644 1.333 Vibration 54 0.705 1.639 1.320 Vibration 55 0.706 1.635 1.309 Vibration 56 0.713 1.615 1.260 Vibration 57 0.719 1.597 1.215 Vibration 58 0.720 1.596 1.212 Vibration 59 0.724 1.582 1.182 Vibration 60 0.729 1.570 1.154 Vibration 61 0.740 1.540 1.092 Vibration 62 0.749 1.515 1.043 Vibration 63 0.752 1.507 1.029 Vibration 64 0.753 1.504 1.022 Vibration 65 0.764 1.476 0.972 Vibration 66 0.784 1.423 0.887 Vibration 67 0.792 1.402 0.854 Vibration 68 0.799 1.385 0.830 Vibration 69 0.802 1.377 0.818 Vibration 70 0.814 1.349 0.780 Vibration 71 0.814 1.349 0.779 Vibration 72 0.817 1.340 0.768 Vibration 73 0.823 1.327 0.751 Vibration 74 0.840 1.285 0.698 Vibration 75 0.848 1.267 0.678 Vibration 76 0.850 1.261 0.671 Vibration 77 0.858 1.245 0.652 Vibration 78 0.861 1.236 0.643 Vibration 79 0.871 1.215 0.619 Vibration 80 0.886 1.181 0.585 Vibration 81 0.897 1.158 0.562 Vibration 82 0.904 1.143 0.548 Vibration 83 0.927 1.093 0.502 Vibration 84 0.953 1.041 0.457 Vibration 85 0.959 1.030 0.448 Vibration 86 0.970 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot 0.454909-281 -281.342075 -647.814068 Total V=0 0.338863D+42 41.530024 95.626415 Vib (Bot) 0.523750-298 -298.280876 -686.817099 Vib (Bot) 1 0.246467D+02 1.391758 3.204642 Vib (Bot) 2 0.175071D+02 1.243215 2.862608 Vib (Bot) 3 0.140868D+02 1.148812 2.645238 Vib (Bot) 4 0.117327D+02 1.069398 2.462379 Vib (Bot) 5 0.837951D+01 0.923219 2.125790 Vib (Bot) 6 0.817120D+01 0.912286 2.100616 Vib (Bot) 7 0.781602D+01 0.892986 2.056176 Vib (Bot) 8 0.716583D+01 0.855267 1.969324 Vib (Bot) 9 0.486161D+01 0.686780 1.581370 Vib (Bot) 10 0.415694D+01 0.618774 1.424780 Vib (Bot) 11 0.357347D+01 0.553090 1.273538 Vib (Bot) 12 0.355951D+01 0.551390 1.269622 Vib (Bot) 13 0.330944D+01 0.519755 1.196780 Vib (Bot) 14 0.275544D+01 0.440191 1.013578 Vib (Bot) 15 0.257020D+01 0.409968 0.943985 Vib (Bot) 16 0.248745D+01 0.395755 0.911259 Vib (Bot) 17 0.245058D+01 0.389270 0.896327 Vib (Bot) 18 0.224693D+01 0.351590 0.809565 Vib (Bot) 19 0.201797D+01 0.304914 0.702090 Vib (Bot) 20 0.187938D+01 0.274015 0.630944 Vib (Bot) 21 0.183400D+01 0.263400 0.606501 Vib (Bot) 22 0.174596D+01 0.242034 0.557304 Vib (Bot) 23 0.173682D+01 0.239755 0.552055 Vib (Bot) 24 0.161690D+01 0.208683 0.480511 Vib (Bot) 25 0.159143D+01 0.201787 0.464632 Vib (Bot) 26 0.156390D+01 0.194209 0.447184 Vib (Bot) 27 0.148778D+01 0.172540 0.397288 Vib (Bot) 28 0.130428D+01 0.115370 0.265649 Vib (Bot) 29 0.128013D+01 0.107253 0.246959 Vib (Bot) 30 0.125284D+01 0.097896 0.225413 Vib (Bot) 31 0.121609D+01 0.084967 0.195643 Vib (Bot) 32 0.119269D+01 0.076528 0.176212 Vib (Bot) 33 0.116675D+01 0.066980 0.154226 Vib (Bot) 34 0.106800D+01 0.028571 0.065787 Vib (Bot) 35 0.101176D+01 0.005078 0.011693 Vib (Bot) 36 0.997761D+00 -0.000974 -0.002242 Vib (Bot) 37 0.973460D+00 -0.011682 -0.026899 Vib (Bot) 38 0.942959D+00 -0.025507 -0.058733 Vib (Bot) 39 0.919824D+00 -0.036295 -0.083573 Vib (Bot) 40 0.906874D+00 -0.042453 -0.097751 Vib (Bot) 41 0.884433D+00 -0.053335 -0.122808 Vib (Bot) 42 0.828790D+00 -0.081556 -0.187789 Vib (Bot) 43 0.800867D+00 -0.096439 -0.222060 Vib (Bot) 44 0.724087D+00 -0.140209 -0.322844 Vib (Bot) 45 0.696177D+00 -0.157280 -0.362152 Vib (Bot) 46 0.679523D+00 -0.167796 -0.386365 Vib (Bot) 47 0.672390D+00 -0.172379 -0.396917 Vib (Bot) 48 0.661978D+00 -0.179157 -0.412523 Vib (Bot) 49 0.651230D+00 -0.186265 -0.428892 Vib (Bot) 50 0.643513D+00 -0.191443 -0.440813 Vib (Bot) 51 0.629280D+00 -0.201156 -0.463179 Vib (Bot) 52 0.617378D+00 -0.209449 -0.482274 Vib (Bot) 53 0.597405D+00 -0.223732 -0.515161 Vib (Bot) 54 0.591616D+00 -0.227960 -0.524898 Vib (Bot) 55 0.586802D+00 -0.231508 -0.533068 Vib (Bot) 56 0.566041D+00 -0.247152 -0.569089 Vib (Bot) 57 0.547286D+00 -0.261786 -0.602784 Vib (Bot) 58 0.546178D+00 -0.262666 -0.604810 Vib (Bot) 59 0.533741D+00 -0.272669 -0.627844 Vib (Bot) 60 0.522107D+00 -0.282241 -0.649883 Vib (Bot) 61 0.497133D+00 -0.303528 -0.698898 Vib (Bot) 62 0.477498D+00 -0.321029 -0.739196 Vib (Bot) 63 0.471606D+00 -0.326421 -0.751611 Vib (Bot) 64 0.469057D+00 -0.328774 -0.757031 Vib (Bot) 65 0.449364D+00 -0.347402 -0.799923 Vib (Bot) 66 0.416031D+00 -0.380875 -0.876996 Vib (Bot) 67 0.403601D+00 -0.394048 -0.907330 Vib (Bot) 68 0.394152D+00 -0.404336 -0.931018 Vib (Bot) 69 0.389490D+00 -0.409503 -0.942917 Vib (Bot) 70 0.374971D+00 -0.426002 -0.980907 Vib (Bot) 71 0.374802D+00 -0.426198 -0.981357 Vib (Bot) 72 0.370310D+00 -0.431435 -0.993416 Vib (Bot) 73 0.363939D+00 -0.438971 -1.010768 Vib (Bot) 74 0.344007D+00 -0.463433 -1.067094 Vib (Bot) 75 0.336251D+00 -0.473337 -1.089898 Vib (Bot) 76 0.333651D+00 -0.476708 -1.097661 Vib (Bot) 77 0.326550D+00 -0.486051 -1.119173 Vib (Bot) 78 0.322875D+00 -0.490966 -1.130490 Vib (Bot) 79 0.313947D+00 -0.503144 -1.158531 Vib (Bot) 80 0.300801D+00 -0.521721 -1.201306 Vib (Bot) 81 0.292070D+00 -0.534513 -1.230761 Vib (Bot) 82 0.286705D+00 -0.542564 -1.249300 Vib (Bot) 83 0.269080D+00 -0.570118 -1.312745 Vib (Bot) 84 0.251794D+00 -0.598955 -1.379145 Vib (Bot) 85 0.248368D+00 -0.604904 -1.392842 Vib (Bot) 86 0.241439D+00 -0.617193 -1.421139 Vib (V=0) 0.390142D+25 24.591223 56.623384 Vib (V=0) 1 0.251517D+02 1.400568 3.224927 Vib (V=0) 2 0.180143D+02 1.255616 2.891164 Vib (V=0) 3 0.145957D+02 1.164224 2.680725 Vib (V=0) 4 0.122433D+02 1.087900 2.504982 Vib (V=0) 5 0.889442D+01 0.949117 2.185424 Vib (V=0) 6 0.868649D+01 0.938844 2.161769 Vib (V=0) 7 0.833200D+01 0.920749 2.120103 Vib (V=0) 8 0.768326D+01 0.885545 2.039043 Vib (V=0) 9 0.538726D+01 0.731368 1.684036 Vib (V=0) 10 0.468691D+01 0.670886 1.544773 Vib (V=0) 11 0.410828D+01 0.613660 1.413005 Vib (V=0) 12 0.409445D+01 0.612196 1.409633 Vib (V=0) 13 0.384700D+01 0.585122 1.347294 Vib (V=0) 14 0.330044D+01 0.518572 1.194056 Vib (V=0) 15 0.311839D+01 0.493930 1.137316 Vib (V=0) 16 0.303721D+01 0.482474 1.110938 Vib (V=0) 17 0.300107D+01 0.477277 1.098970 Vib (V=0) 18 0.280189D+01 0.447451 1.030294 Vib (V=0) 19 0.257899D+01 0.411449 0.947397 Vib (V=0) 20 0.244476D+01 0.388236 0.893946 Vib (V=0) 21 0.240094D+01 0.380381 0.875860 Vib (V=0) 22 0.231614D+01 0.364765 0.839903 Vib (V=0) 23 0.230736D+01 0.363115 0.836103 Vib (V=0) 24 0.219244D+01 0.340929 0.785017 Vib (V=0) 25 0.216813D+01 0.336084 0.773863 Vib (V=0) 26 0.214189D+01 0.330796 0.761687 Vib (V=0) 27 0.206955D+01 0.315877 0.727333 Vib (V=0) 28 0.189683D+01 0.278029 0.640185 Vib (V=0) 29 0.187431D+01 0.272841 0.628240 Vib (V=0) 30 0.184893D+01 0.266920 0.614606 Vib (V=0) 31 0.181487D+01 0.258845 0.596014 Vib (V=0) 32 0.179326D+01 0.253642 0.584033 Vib (V=0) 33 0.176938D+01 0.247820 0.570627 Vib (V=0) 34 0.167925D+01 0.225114 0.518345 Vib (V=0) 35 0.162857D+01 0.211805 0.487700 Vib (V=0) 36 0.161603D+01 0.208450 0.479974 Vib (V=0) 37 0.159436D+01 0.202586 0.466472 Vib (V=0) 38 0.156732D+01 0.195158 0.449367 Vib (V=0) 39 0.154694D+01 0.189473 0.436277 Vib (V=0) 40 0.153558D+01 0.186272 0.428907 Vib (V=0) 41 0.151598D+01 0.180694 0.416064 Vib (V=0) 42 0.146793D+01 0.166706 0.383855 Vib (V=0) 43 0.144413D+01 0.159607 0.367510 Vib (V=0) 44 0.137994D+01 0.139862 0.322043 Vib (V=0) 45 0.135712D+01 0.132620 0.305368 Vib (V=0) 46 0.134365D+01 0.128287 0.295392 Vib (V=0) 47 0.133792D+01 0.126430 0.291115 Vib (V=0) 48 0.132959D+01 0.123717 0.284868 Vib (V=0) 49 0.132104D+01 0.120915 0.278417 Vib (V=0) 50 0.131493D+01 0.118902 0.273783 Vib (V=0) 51 0.130374D+01 0.115190 0.265235 Vib (V=0) 52 0.129445D+01 0.112086 0.258088 Vib (V=0) 53 0.127903D+01 0.106882 0.246104 Vib (V=0) 54 0.127460D+01 0.105375 0.242635 Vib (V=0) 55 0.127093D+01 0.104122 0.239751 Vib (V=0) 56 0.125525D+01 0.098730 0.227335 Vib (V=0) 57 0.124130D+01 0.093876 0.216157 Vib (V=0) 58 0.124048D+01 0.093590 0.215498 Vib (V=0) 59 0.123135D+01 0.090383 0.208115 Vib (V=0) 60 0.122291D+01 0.087394 0.201231 Vib (V=0) 61 0.120508D+01 0.081017 0.186548 Vib (V=0) 62 0.119138D+01 0.076050 0.175111 Vib (V=0) 63 0.118732D+01 0.074569 0.171701 Vib (V=0) 64 0.118558D+01 0.073929 0.170229 Vib (V=0) 65 0.117226D+01 0.069022 0.158930 Vib (V=0) 66 0.115045D+01 0.060867 0.140151 Vib (V=0) 67 0.114257D+01 0.057882 0.133278 Vib (V=0) 68 0.113668D+01 0.055637 0.128108 Vib (V=0) 69 0.113380D+01 0.054537 0.125575 Vib (V=0) 70 0.112498D+01 0.051146 0.117768 Vib (V=0) 71 0.112488D+01 0.051107 0.117678 Vib (V=0) 72 0.112220D+01 0.050069 0.115288 Vib (V=0) 73 0.111843D+01 0.048608 0.111923 Vib (V=0) 74 0.110691D+01 0.044113 0.101573 Vib (V=0) 75 0.110255D+01 0.042398 0.097624 Vib (V=0) 76 0.110110D+01 0.041827 0.096311 Vib (V=0) 77 0.109719D+01 0.040281 0.092752 Vib (V=0) 78 0.109519D+01 0.039488 0.090926 Vib (V=0) 79 0.109039D+01 0.037583 0.086537 Vib (V=0) 80 0.108351D+01 0.034832 0.080204 Vib (V=0) 81 0.107906D+01 0.033044 0.076086 Vib (V=0) 82 0.107637D+01 0.031961 0.073592 Vib (V=0) 83 0.106781D+01 0.028493 0.065607 Vib (V=0) 84 0.105982D+01 0.025233 0.058100 Vib (V=0) 85 0.105829D+01 0.024604 0.056654 Vib (V=0) 86 0.105524D+01 0.023352 0.053769 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.801155D+09 8.903717 20.501565 Rotational 0.108414D+09 8.035085 18.501466 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004661 0.000002864 -0.000001255 2 6 -0.000003548 0.000000666 0.000003555 3 6 0.000000822 0.000000893 -0.000002514 4 6 0.000001203 -0.000000563 -0.000004205 5 6 0.000000624 -0.000000456 -0.000000885 6 1 0.000002206 -0.000002834 0.000001051 7 1 -0.000000144 -0.000000740 -0.000000418 8 1 0.000000127 -0.000000554 -0.000000162 9 1 0.000000817 -0.000000950 0.000000417 10 8 0.000006674 -0.000003034 -0.000003646 11 8 -0.000001921 -0.000000170 -0.000003341 12 8 -0.000007773 -0.000002273 -0.000000676 13 1 0.000005985 -0.000000448 -0.000000441 14 8 0.000000703 -0.000001182 0.000002525 15 1 -0.000000204 -0.000000704 -0.000001039 16 6 -0.000009468 -0.000007891 -0.000000610 17 8 0.000008059 0.000014069 -0.000002919 18 8 0.000000968 -0.000000798 -0.000001257 19 6 -0.000002296 -0.000006828 0.000000170 20 1 0.000000058 0.000001565 -0.000001310 21 1 0.000000104 0.000003050 -0.000000268 22 1 -0.000000974 0.000000633 -0.000000478 23 6 -0.000006160 0.000000977 0.000004891 24 6 0.000001697 -0.000012972 0.000002502 25 6 -0.000006902 0.000003185 -0.000000179 26 6 0.000001769 -0.000005872 -0.000003154 27 6 0.000007498 0.000000244 -0.000000968 28 1 0.000000428 -0.000001291 -0.000002475 29 1 0.000000046 0.000000189 0.000000419 30 1 -0.000000800 0.000000464 0.000000596 31 1 -0.000000997 0.000000377 0.000000562 32 1 -0.000000818 0.000001442 -0.000000964 33 8 0.000003989 0.000003849 -0.000003117 34 8 -0.000003432 0.000003860 -0.000001824 35 8 0.000000659 0.000004255 -0.000001801 36 1 0.000001851 -0.000000939 -0.000001600 37 8 -0.000001881 0.000002778 0.000001023 38 1 -0.000000952 0.000000363 -0.000001175 39 6 -0.000002826 -0.000000696 0.000008108 40 8 0.000003227 -0.000003126 -0.000001259 41 8 -0.000000877 0.000000503 -0.000002739 42 6 0.000000153 0.000000067 0.000001622 43 1 0.000000905 -0.000001368 0.000001893 44 1 0.000000175 -0.000001431 0.000001413 45 1 0.000000700 -0.000001658 0.000001061 46 6 0.000003953 0.000008904 0.000000265 47 6 -0.000006700 0.000008820 0.000007973 48 6 -0.000002711 -0.000005422 -0.000001508 49 6 0.000004741 -0.000001211 -0.000006446 50 6 0.000001175 0.000001640 -0.000000709 51 1 0.000001997 -0.000002906 0.000001346 52 1 -0.000000051 0.000000138 0.000002313 53 1 0.000000522 -0.000000506 0.000000636 54 1 -0.000001607 -0.000001075 0.000000788 55 1 0.000000752 0.000000239 0.000001368 56 8 0.000004905 -0.000010067 -0.000002347 57 8 0.000009099 0.000005655 0.000003977 58 8 -0.000000244 0.000002374 0.000003805 59 1 0.000002451 -0.000001967 0.000000425 60 8 0.000001774 -0.000003200 0.000008116 61 1 -0.000000356 0.000001121 0.000000143 62 6 0.000001814 -0.000002633 -0.000019850 63 8 -0.000001844 0.000007443 0.000014359 64 8 -0.000000473 -0.000001853 0.000002196 65 6 0.000004426 -0.000008848 -0.000003372 66 1 -0.000001997 0.000002692 -0.000002154 67 1 -0.000001902 0.000001713 -0.000001382 68 1 -0.000000044 0.000002071 -0.000001013 69 6 0.000002073 0.000005999 0.000008327 70 6 0.000002877 0.000011702 0.000007694 71 6 -0.000008594 -0.000005363 -0.000009337 72 6 0.000009392 0.000004642 -0.000005500 73 6 -0.000006755 -0.000000783 -0.000004696 74 1 -0.000000113 -0.000001731 0.000000155 75 1 -0.000000010 -0.000001655 0.000001964 76 1 0.000000215 -0.000000571 0.000001324 77 1 0.000000233 0.000001387 0.000003902 78 1 -0.000000666 -0.000002234 -0.000000098 79 8 -0.000006034 -0.000006624 -0.000005198 80 8 0.000006379 -0.000004363 -0.000001298 81 1 -0.000006638 0.000002156 -0.000001879 82 8 -0.000002105 0.000004938 0.000012265 83 1 0.000004650 0.000001156 -0.000005385 84 8 -0.000007792 0.000002460 -0.000001509 85 1 -0.000000955 0.000000502 0.000001831 86 6 0.000003445 -0.000003467 -0.000003382 87 8 -0.000002307 -0.000000368 0.000003483 88 8 -0.000004156 0.000000155 0.000001830 89 1 0.000002367 0.000001431 0.000001453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019850 RMS 0.000004062 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Leave Link 716 at Sat Mar 29 18:37:15 2014, MaxMem= 1048576000 cpu: 4.5 (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 0.000014268 RMS 0.000002089 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 --- 0.00110 0.00113 0.00137 0.00159 0.00181 Eigenvalues --- 0.00217 0.00257 0.00302 0.00309 0.00364 Eigenvalues --- 0.00384 0.00437 0.00447 0.00467 0.00520 Eigenvalues --- 0.00572 0.00598 0.00621 0.00632 0.00703 Eigenvalues --- 0.00746 0.00750 0.00942 0.00966 0.01095 Eigenvalues --- 0.01125 0.01223 0.01374 0.01460 0.01484 Eigenvalues --- 0.01751 0.01825 0.02037 0.02314 0.02423 Eigenvalues --- 0.02491 0.02708 0.02807 0.02826 0.02945 Eigenvalues --- 0.03174 0.03583 0.03687 0.03729 0.03757 Eigenvalues --- 0.03830 0.04085 0.04100 0.04425 0.04626 Eigenvalues --- 0.04659 0.04681 0.04796 0.04912 0.05011 Eigenvalues --- 0.05059 0.05118 0.05162 0.05191 0.05252 Eigenvalues --- 0.05360 0.05465 0.05533 0.05609 0.05677 Eigenvalues --- 0.05692 0.05823 0.05927 0.06067 0.06116 Eigenvalues --- 0.06164 0.06222 0.06253 0.06291 0.06438 Eigenvalues --- 0.06485 0.06669 0.06732 0.06915 0.06948 Eigenvalues --- 0.07007 0.07056 0.07087 0.07161 0.07199 Eigenvalues --- 0.07312 0.07332 0.07621 0.07795 0.07986 Eigenvalues --- 0.08073 0.08280 0.08423 0.08570 0.08600 Eigenvalues --- 0.08712 0.08850 0.08863 0.09025 0.09216 Eigenvalues --- 0.09362 0.09580 0.09806 0.10308 0.10643 Eigenvalues --- 0.11245 0.11426 0.11686 0.12231 0.12453 Eigenvalues --- 0.12814 0.12895 0.12956 0.13174 0.13217 Eigenvalues --- 0.13257 0.15292 0.15718 0.15878 0.16015 Eigenvalues --- 0.16499 0.16676 0.16755 0.16875 0.17089 Eigenvalues --- 0.17371 0.17462 0.17823 0.18216 0.18240 Eigenvalues --- 0.18456 0.18526 0.18774 0.18817 0.18895 Eigenvalues --- 0.18965 0.19036 0.19104 0.19273 0.19287 Eigenvalues --- 0.19352 0.19461 0.19472 0.19630 0.20087 Eigenvalues --- 0.20103 0.20269 0.20294 0.20415 0.20644 Eigenvalues --- 0.20757 0.20899 0.21353 0.21401 0.21747 Eigenvalues --- 0.22223 0.22282 0.22489 0.22812 0.23049 Eigenvalues --- 0.23294 0.23517 0.23676 0.23825 0.23916 Eigenvalues --- 0.24174 0.24400 0.24572 0.24650 0.24926 Eigenvalues --- 0.25082 0.25137 0.25283 0.25784 0.26063 Eigenvalues --- 0.26537 0.26836 0.27207 0.27790 0.28873 Eigenvalues --- 0.29372 0.29509 0.30191 0.30854 0.31127 Eigenvalues --- 0.31461 0.31813 0.31815 0.31856 0.31971 Eigenvalues --- 0.32151 0.32482 0.32609 0.32665 0.32811 Eigenvalues --- 0.33035 0.33373 0.33381 0.33413 0.33645 Eigenvalues --- 0.33795 0.33924 0.33954 0.34053 0.34171 Eigenvalues --- 0.34349 0.34396 0.34451 0.34481 0.34508 Eigenvalues --- 0.34697 0.34719 0.34733 0.34783 0.35050 Eigenvalues --- 0.35222 0.35288 0.35866 0.36146 0.36416 Eigenvalues --- 0.36451 0.36875 0.36881 0.37250 0.37277 Eigenvalues --- 0.37650 0.38082 0.38349 0.38419 0.38816 Eigenvalues --- 0.39132 0.39562 0.39821 0.39870 0.40497 Eigenvalues --- 0.40956 0.42361 0.42605 0.43588 0.45335 Eigenvalues --- 0.46765 0.47433 0.48515 0.48596 0.48676 Eigenvalues --- 0.49332 0.49365 0.49437 0.49883 0.50221 Eigenvalues --- 0.50314 0.50428 0.50607 0.51744 0.53825 Eigenvalues --- 0.56008 0.65249 0.85719 0.86968 0.88469 Eigenvalues --- 0.88650 Angle between quadratic step and forces= 74.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049922 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 5.48D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53886 0.00000 0.00000 -0.00004 -0.00004 2.53883 R2 2.59111 0.00000 0.00000 0.00011 0.00011 2.59122 R3 2.85318 0.00000 0.00000 -0.00004 -0.00004 2.85314 R4 2.88932 0.00000 0.00000 -0.00003 -0.00003 2.88929 R5 2.07000 0.00000 0.00000 0.00000 0.00000 2.07000 R6 2.77168 0.00000 0.00000 -0.00002 -0.00002 2.77167 R7 2.60871 0.00000 0.00000 0.00001 0.00001 2.60872 R8 2.90829 0.00000 0.00000 0.00001 0.00001 2.90830 R9 2.06468 0.00000 0.00000 0.00001 0.00001 2.06469 R10 2.67110 0.00000 0.00000 0.00001 0.00001 2.67110 R11 2.84477 0.00000 0.00000 0.00000 0.00000 2.84477 R12 2.07831 0.00000 0.00000 0.00000 0.00000 2.07830 R13 2.70904 0.00000 0.00000 0.00000 0.00000 2.70904 R14 2.05041 0.00000 0.00000 0.00001 0.00001 2.05041 R15 2.72386 0.00000 0.00000 0.00001 0.00001 2.72388 R16 1.83522 0.00000 0.00000 0.00000 0.00000 1.83521 R17 1.83325 0.00000 0.00000 0.00000 0.00000 1.83325 R18 2.54189 0.00000 0.00000 0.00004 0.00004 2.54193 R19 2.28841 0.00000 0.00000 -0.00001 -0.00001 2.28840 R20 2.72372 0.00000 0.00000 0.00001 0.00001 2.72373 R21 2.06778 0.00000 0.00000 -0.00001 -0.00001 2.06778 R22 2.06184 0.00000 0.00000 0.00000 0.00000 2.06185 R23 2.06338 0.00000 0.00000 0.00001 0.00001 2.06339 R24 2.89541 0.00000 0.00000 -0.00003 -0.00003 2.89539 R25 2.08111 0.00000 0.00000 0.00000 0.00000 2.08110 R26 2.69728 0.00000 0.00000 0.00003 0.00003 2.69731 R27 2.87995 0.00000 0.00000 0.00000 0.00000 2.87995 R28 2.91537 0.00001 0.00000 0.00003 0.00003 2.91540 R29 2.07342 0.00000 0.00000 0.00000 0.00000 2.07343 R30 2.66469 0.00000 0.00000 -0.00001 -0.00001 2.66468 R31 2.66836 0.00000 0.00000 -0.00001 -0.00001 2.66835 R32 2.90524 0.00000 0.00000 0.00000 0.00000 2.90524 R33 2.07941 0.00000 0.00000 0.00000 0.00000 2.07940 R34 2.67578 0.00000 0.00000 0.00001 0.00001 2.67579 R35 2.90998 0.00000 0.00000 -0.00001 -0.00001 2.90997 R36 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 R37 2.67116 0.00000 0.00000 0.00001 0.00001 2.67117 R38 2.06799 0.00000 0.00000 0.00001 0.00001 2.06799 R39 2.69207 0.00001 0.00000 0.00002 0.00002 2.69208 R40 1.83940 0.00000 0.00000 0.00001 0.00001 1.83940 R41 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R42 2.52702 0.00000 0.00000 0.00002 0.00002 2.52704 R43 2.29557 0.00000 0.00000 -0.00001 -0.00001 2.29556 R44 2.72257 0.00000 0.00000 0.00000 0.00000 2.72256 R45 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R46 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R47 2.05932 0.00000 0.00000 0.00000 0.00000 2.05932 R48 2.92904 0.00000 0.00000 0.00001 0.00001 2.92906 R49 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 R50 2.71333 0.00000 0.00000 0.00001 0.00001 2.71334 R51 2.87601 0.00000 0.00000 -0.00003 -0.00003 2.87598 R52 2.93709 0.00000 0.00000 0.00004 0.00004 2.93713 R53 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R54 2.70552 -0.00001 0.00000 -0.00006 -0.00006 2.70546 R55 2.65158 0.00000 0.00000 0.00002 0.00002 2.65159 R56 2.90203 0.00000 0.00000 -0.00001 -0.00001 2.90201 R57 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 R58 2.66992 0.00000 0.00000 -0.00002 -0.00002 2.66990 R59 2.93830 0.00001 0.00000 0.00002 0.00002 2.93832 R60 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R61 2.69240 0.00001 0.00000 0.00003 0.00003 2.69244 R62 2.06674 0.00000 0.00000 0.00000 0.00000 2.06674 R63 2.70126 -0.00001 0.00000 -0.00007 -0.00007 2.70119 R64 1.84177 0.00000 0.00000 0.00002 0.00002 1.84179 R65 1.83555 0.00000 0.00000 0.00000 0.00000 1.83555 R66 2.51509 0.00001 0.00000 0.00004 0.00004 2.51513 R67 2.30003 0.00000 0.00000 0.00000 0.00000 2.30003 R68 2.73682 -0.00001 0.00000 -0.00003 -0.00003 2.73678 R69 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R70 2.06399 0.00000 0.00000 0.00001 0.00001 2.06400 R71 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R72 2.92348 0.00000 0.00000 0.00000 0.00000 2.92348 R73 2.07150 0.00000 0.00000 0.00000 0.00000 2.07150 R74 2.70288 0.00000 0.00000 -0.00002 -0.00002 2.70286 R75 2.92282 0.00000 0.00000 0.00004 0.00004 2.92286 R76 2.91789 0.00000 0.00000 -0.00001 -0.00001 2.91788 R77 2.07152 0.00000 0.00000 0.00001 0.00001 2.07153 R78 2.75542 0.00000 0.00000 0.00003 0.00003 2.75545 R79 2.59279 0.00000 0.00000 -0.00001 -0.00001 2.59278 R80 2.90925 0.00000 0.00000 -0.00002 -0.00002 2.90923 R81 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R82 2.68775 0.00001 0.00000 0.00003 0.00003 2.68778 R83 2.90131 0.00000 0.00000 -0.00001 -0.00001 2.90130 R84 2.07114 0.00000 0.00000 0.00000 0.00000 2.07113 R85 2.67373 0.00001 0.00000 0.00003 0.00003 2.67376 R86 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 R87 1.84405 0.00000 0.00000 0.00000 0.00000 1.84405 R88 1.83457 -0.00001 0.00000 -0.00001 -0.00001 1.83456 R89 1.85024 0.00000 0.00000 0.00000 0.00000 1.85023 R90 2.52943 0.00000 0.00000 -0.00002 -0.00002 2.52941 R91 2.28723 0.00000 0.00000 0.00002 0.00002 2.28725 R92 1.85856 0.00000 0.00000 0.00001 0.00001 1.85857 A1 2.15634 0.00000 0.00000 -0.00006 -0.00006 2.15628 A2 2.10354 0.00000 0.00000 0.00007 0.00007 2.10361 A3 2.02169 0.00000 0.00000 -0.00001 -0.00001 2.02168 A4 1.92665 0.00000 0.00000 0.00003 0.00003 1.92668 A5 1.89917 0.00000 0.00000 -0.00008 -0.00008 1.89909 A6 1.92587 0.00000 0.00000 -0.00001 -0.00001 1.92586 A7 1.87754 0.00000 0.00000 0.00006 0.00006 1.87760 A8 1.96511 0.00000 0.00000 0.00003 0.00003 1.96513 A9 1.86685 0.00000 0.00000 -0.00003 -0.00003 1.86681 A10 1.89039 0.00000 0.00000 0.00002 0.00002 1.89040 A11 1.89406 0.00000 0.00000 0.00002 0.00002 1.89408 A12 1.96150 0.00000 0.00000 -0.00005 -0.00005 1.96145 A13 1.89910 0.00000 0.00000 -0.00004 -0.00004 1.89906 A14 1.95170 0.00000 0.00000 -0.00007 -0.00007 1.95164 A15 1.86546 0.00000 0.00000 0.00012 0.00012 1.86558 A16 1.92444 0.00000 0.00000 0.00007 0.00007 1.92451 A17 1.87425 0.00000 0.00000 -0.00003 -0.00003 1.87422 A18 1.85895 0.00000 0.00000 -0.00002 -0.00002 1.85893 A19 1.91188 0.00000 0.00000 0.00000 0.00000 1.91188 A20 1.96537 0.00000 0.00000 -0.00006 -0.00006 1.96531 A21 1.92627 0.00000 0.00000 0.00004 0.00004 1.92632 A22 2.13174 0.00000 0.00000 0.00002 0.00002 2.13177 A23 2.05380 0.00000 0.00000 -0.00001 -0.00001 2.05379 A24 2.09716 0.00000 0.00000 -0.00001 -0.00001 2.09715 A25 2.01470 0.00000 0.00000 -0.00007 -0.00007 2.01463 A26 2.05936 0.00000 0.00000 0.00002 0.00002 2.05939 A27 1.88345 0.00000 0.00000 -0.00002 -0.00002 1.88343 A28 1.88727 0.00000 0.00000 0.00000 0.00000 1.88728 A29 2.09457 0.00000 0.00000 -0.00009 -0.00009 2.09447 A30 2.09867 0.00000 0.00000 0.00005 0.00005 2.09872 A31 2.08987 0.00000 0.00000 0.00004 0.00004 2.08991 A32 2.15779 -0.00001 0.00000 -0.00015 -0.00015 2.15764 A33 1.94285 0.00000 0.00000 0.00001 0.00001 1.94287 A34 1.93383 0.00000 0.00000 -0.00006 -0.00006 1.93376 A35 1.82950 0.00000 0.00000 0.00005 0.00005 1.82955 A36 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A37 1.90474 0.00000 0.00000 -0.00001 -0.00001 1.90473 A38 1.92533 0.00000 0.00000 0.00000 0.00000 1.92534 A39 1.89606 0.00000 0.00000 0.00004 0.00004 1.89610 A40 1.94064 0.00000 0.00000 -0.00002 -0.00002 1.94062 A41 1.95018 0.00000 0.00000 0.00005 0.00005 1.95023 A42 1.90805 0.00000 0.00000 -0.00002 -0.00002 1.90802 A43 1.85520 0.00000 0.00000 0.00001 0.00001 1.85521 A44 1.91135 0.00000 0.00000 -0.00005 -0.00005 1.91130 A45 1.92724 0.00000 0.00000 -0.00004 -0.00004 1.92721 A46 1.95708 0.00000 0.00000 0.00002 0.00002 1.95709 A47 1.88321 0.00000 0.00000 -0.00001 -0.00001 1.88321 A48 1.82610 0.00000 0.00000 0.00000 0.00000 1.82610 A49 1.91463 0.00000 0.00000 0.00001 0.00001 1.91464 A50 1.95555 0.00000 0.00000 0.00002 0.00002 1.95557 A51 1.92484 0.00000 0.00000 -0.00002 -0.00002 1.92482 A52 1.85519 0.00000 0.00000 0.00001 0.00001 1.85520 A53 1.95924 0.00000 0.00000 -0.00001 -0.00001 1.95923 A54 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A55 1.89886 0.00000 0.00000 0.00004 0.00004 1.89890 A56 1.93546 0.00000 0.00000 -0.00002 -0.00002 1.93544 A57 1.91631 0.00000 0.00000 -0.00002 -0.00002 1.91629 A58 1.88160 0.00000 0.00000 0.00001 0.00001 1.88161 A59 1.96756 0.00000 0.00000 0.00001 0.00001 1.96756 A60 1.89985 0.00000 0.00000 -0.00001 -0.00001 1.89984 A61 1.94610 0.00000 0.00000 0.00002 0.00002 1.94612 A62 1.84911 0.00000 0.00000 -0.00002 -0.00002 1.84909 A63 1.90285 0.00000 0.00000 -0.00003 -0.00003 1.90282 A64 1.88568 0.00000 0.00000 0.00003 0.00003 1.88571 A65 1.92035 0.00000 0.00000 -0.00001 -0.00001 1.92034 A66 1.92017 0.00000 0.00000 -0.00001 -0.00001 1.92016 A67 1.91512 0.00000 0.00000 0.00003 0.00003 1.91514 A68 1.91940 0.00000 0.00000 -0.00001 -0.00001 1.91939 A69 1.97377 0.00000 0.00000 0.00000 0.00000 1.97377 A70 2.03403 0.00000 0.00000 0.00000 0.00000 2.03403 A71 1.90508 0.00000 0.00000 -0.00001 -0.00001 1.90507 A72 1.87415 0.00000 0.00000 0.00004 0.00004 1.87419 A73 1.96504 0.00000 0.00000 -0.00007 -0.00007 1.96497 A74 2.14524 0.00000 0.00000 0.00007 0.00007 2.14531 A75 2.17119 0.00000 0.00000 -0.00001 -0.00001 2.17118 A76 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A77 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A78 1.92601 0.00000 0.00000 0.00000 0.00000 1.92602 A79 1.83853 0.00000 0.00000 0.00000 0.00000 1.83853 A80 1.90498 0.00000 0.00000 0.00000 0.00000 1.90498 A81 1.93392 0.00000 0.00000 -0.00001 -0.00001 1.93391 A82 1.93320 0.00000 0.00000 0.00000 0.00000 1.93320 A83 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A84 1.91391 0.00000 0.00000 -0.00004 -0.00004 1.91388 A85 1.91163 0.00000 0.00000 0.00001 0.00001 1.91164 A86 1.91029 0.00000 0.00000 -0.00002 -0.00002 1.91027 A87 1.88532 0.00000 0.00000 0.00004 0.00004 1.88536 A88 1.94147 0.00000 0.00000 0.00001 0.00001 1.94148 A89 1.93629 0.00000 0.00000 0.00002 0.00002 1.93630 A90 1.95825 0.00000 0.00000 0.00002 0.00002 1.95827 A91 1.89272 0.00000 0.00000 0.00000 0.00000 1.89271 A92 1.81936 0.00000 0.00000 0.00003 0.00003 1.81939 A93 1.93311 0.00000 0.00000 0.00000 0.00000 1.93311 A94 1.92404 0.00000 0.00000 -0.00006 -0.00006 1.92398 A95 1.90066 0.00000 0.00000 -0.00003 -0.00003 1.90064 A96 1.87792 0.00000 0.00000 0.00000 0.00000 1.87792 A97 1.96162 0.00000 0.00000 -0.00001 -0.00001 1.96162 A98 1.89820 0.00000 0.00000 -0.00001 -0.00001 1.89819 A99 1.88421 0.00000 0.00000 0.00002 0.00002 1.88424 A100 1.94017 0.00000 0.00000 0.00002 0.00002 1.94019 A101 1.91920 0.00000 0.00000 0.00001 0.00001 1.91921 A102 1.91266 0.00000 0.00000 0.00002 0.00002 1.91268 A103 1.91116 0.00000 0.00000 -0.00004 -0.00004 1.91113 A104 1.90500 0.00000 0.00000 0.00000 0.00000 1.90501 A105 1.95936 0.00000 0.00000 0.00000 0.00000 1.95935 A106 1.85515 0.00000 0.00000 0.00000 0.00000 1.85515 A107 1.88401 0.00000 0.00000 0.00000 0.00000 1.88402 A108 1.92700 0.00000 0.00000 0.00001 0.00001 1.92700 A109 1.92635 0.00000 0.00000 -0.00001 -0.00001 1.92634 A110 1.91643 0.00000 0.00000 -0.00001 -0.00001 1.91642 A111 1.89798 0.00000 0.00000 0.00002 0.00002 1.89800 A112 1.91167 0.00000 0.00000 0.00000 0.00000 1.91167 A113 1.95220 0.00000 0.00000 -0.00005 -0.00005 1.95214 A114 2.04794 0.00000 0.00000 0.00003 0.00003 2.04796 A115 1.86472 0.00000 0.00000 0.00002 0.00002 1.86474 A116 1.87383 0.00000 0.00000 -0.00001 -0.00001 1.87382 A117 1.98313 0.00000 0.00000 -0.00001 -0.00001 1.98312 A118 2.11441 0.00000 0.00000 0.00002 0.00002 2.11443 A119 2.18562 0.00000 0.00000 -0.00001 -0.00001 2.18561 A120 2.02119 0.00000 0.00000 0.00000 0.00000 2.02119 A121 1.92589 0.00000 0.00000 0.00003 0.00003 1.92592 A122 1.90324 0.00000 0.00000 0.00000 0.00000 1.90324 A123 1.83491 0.00000 0.00000 0.00002 0.00002 1.83493 A124 1.92387 0.00000 0.00000 -0.00003 -0.00003 1.92384 A125 1.93680 0.00000 0.00000 -0.00001 -0.00001 1.93679 A126 1.93716 0.00000 0.00000 -0.00001 -0.00001 1.93715 A127 1.88465 0.00000 0.00000 0.00004 0.00004 1.88469 A128 1.97779 0.00000 0.00000 -0.00001 -0.00001 1.97778 A129 1.97410 0.00000 0.00000 0.00000 0.00000 1.97410 A130 1.83164 0.00000 0.00000 0.00001 0.00001 1.83165 A131 1.86295 0.00000 0.00000 -0.00002 -0.00002 1.86293 A132 1.92293 0.00000 0.00000 -0.00003 -0.00003 1.92290 A133 1.92220 0.00000 0.00000 -0.00002 -0.00002 1.92218 A134 1.90509 0.00000 0.00000 0.00002 0.00002 1.90511 A135 1.97505 0.00000 0.00000 0.00002 0.00002 1.97507 A136 1.88178 0.00000 0.00000 -0.00005 -0.00005 1.88173 A137 1.88794 0.00000 0.00000 0.00004 0.00004 1.88798 A138 1.88930 0.00000 0.00000 -0.00001 -0.00001 1.88929 A139 1.94632 0.00000 0.00000 0.00002 0.00002 1.94634 A140 1.88935 0.00000 0.00000 0.00002 0.00002 1.88937 A141 1.87196 0.00000 0.00000 0.00000 0.00000 1.87196 A142 1.90502 0.00000 0.00000 -0.00003 -0.00003 1.90500 A143 1.92965 0.00000 0.00000 -0.00001 -0.00001 1.92963 A144 1.92099 0.00000 0.00000 0.00000 0.00000 1.92099 A145 1.93410 0.00000 0.00000 0.00001 0.00001 1.93410 A146 1.86435 0.00000 0.00000 0.00005 0.00005 1.86440 A147 1.94368 0.00000 0.00000 -0.00004 -0.00004 1.94365 A148 1.87103 0.00000 0.00000 0.00005 0.00005 1.87108 A149 1.99523 0.00000 0.00000 -0.00007 -0.00007 1.99516 A150 1.84704 0.00000 0.00000 0.00001 0.00001 1.84706 A151 1.89611 0.00000 0.00000 -0.00002 -0.00002 1.89609 A152 1.94663 0.00000 0.00000 -0.00007 -0.00007 1.94656 A153 1.90379 0.00000 0.00000 0.00005 0.00005 1.90384 A154 1.89174 0.00000 0.00000 0.00005 0.00005 1.89178 A155 1.90854 0.00000 0.00000 0.00002 0.00002 1.90856 A156 1.91662 0.00000 0.00000 -0.00002 -0.00002 1.91659 A157 1.98181 0.00000 0.00000 0.00001 0.00001 1.98182 A158 1.86241 0.00000 0.00000 -0.00001 -0.00001 1.86240 A159 1.87486 0.00000 0.00000 0.00003 0.00003 1.87489 A160 1.88919 0.00000 0.00000 0.00002 0.00002 1.88921 A161 1.97790 0.00000 0.00000 -0.00002 -0.00002 1.97788 A162 2.15970 0.00000 0.00000 0.00003 0.00003 2.15973 A163 2.14521 0.00000 0.00000 -0.00001 -0.00001 2.14520 A164 1.86263 0.00000 0.00000 0.00001 0.00001 1.86263 D1 0.00259 0.00000 0.00000 -0.00003 -0.00003 0.00256 D2 -3.10578 0.00000 0.00000 -0.00007 -0.00007 -3.10585 D3 3.08057 0.00000 0.00000 -0.00005 -0.00005 3.08052 D4 -0.02779 0.00000 0.00000 -0.00009 -0.00009 -0.02788 D5 -0.31019 0.00000 0.00000 -0.00039 -0.00039 -0.31058 D6 2.89228 0.00000 0.00000 -0.00038 -0.00038 2.89190 D7 2.63409 0.00000 0.00000 0.00052 0.00052 2.63462 D8 -0.52024 0.00000 0.00000 0.00027 0.00027 -0.51997 D9 -0.56639 0.00000 0.00000 0.00050 0.00050 -0.56589 D10 2.56246 0.00000 0.00000 0.00025 0.00025 2.56272 D11 0.94560 0.00000 0.00000 -0.00003 -0.00003 0.94557 D12 -1.11343 0.00000 0.00000 0.00000 0.00000 -1.11343 D13 3.11055 0.00000 0.00000 -0.00013 -0.00013 3.11042 D14 -1.11104 0.00000 0.00000 -0.00007 -0.00007 -1.11111 D15 3.11312 0.00000 0.00000 -0.00004 -0.00004 3.11307 D16 1.05391 0.00000 0.00000 -0.00018 -0.00018 1.05373 D17 3.12892 0.00000 0.00000 0.00002 0.00002 3.12894 D18 1.06989 0.00000 0.00000 0.00005 0.00005 1.06994 D19 -0.98932 0.00000 0.00000 -0.00008 -0.00008 -0.98940 D20 0.86403 0.00000 0.00000 0.00043 0.00043 0.86445 D21 -1.22345 0.00000 0.00000 0.00040 0.00040 -1.22305 D22 2.94452 0.00000 0.00000 0.00035 0.00035 2.94487 D23 -2.81179 0.00000 0.00000 0.00018 0.00018 -2.81160 D24 -0.65053 0.00000 0.00000 0.00024 0.00024 -0.65029 D25 1.40825 0.00000 0.00000 0.00030 0.00030 1.40855 D26 0.80352 0.00000 0.00000 -0.00029 -0.00029 0.80323 D27 2.88554 0.00000 0.00000 -0.00027 -0.00027 2.88527 D28 -1.33394 0.00000 0.00000 -0.00024 -0.00024 -1.33418 D29 2.85932 0.00000 0.00000 -0.00027 -0.00027 2.85905 D30 -1.34185 0.00000 0.00000 -0.00025 -0.00025 -1.34210 D31 0.72186 0.00000 0.00000 -0.00023 -0.00023 0.72164 D32 -1.36729 0.00000 0.00000 -0.00019 -0.00019 -1.36748 D33 0.71473 0.00000 0.00000 -0.00017 -0.00017 0.71456 D34 2.77844 0.00000 0.00000 -0.00014 -0.00014 2.77830 D35 -0.88827 0.00000 0.00000 0.00312 0.00312 -0.88515 D36 1.24226 0.00000 0.00000 0.00305 0.00305 1.24532 D37 -2.96431 0.00000 0.00000 0.00304 0.00304 -2.96127 D38 -0.27426 0.00000 0.00000 0.00037 0.00037 -0.27389 D39 2.83329 0.00000 0.00000 0.00042 0.00042 2.83371 D40 -2.33326 0.00000 0.00000 0.00037 0.00037 -2.33290 D41 0.77429 0.00000 0.00000 0.00041 0.00041 0.77470 D42 1.79932 0.00000 0.00000 0.00035 0.00035 1.79967 D43 -1.37631 0.00000 0.00000 0.00040 0.00040 -1.37592 D44 2.87710 0.00000 0.00000 0.00096 0.00096 2.87806 D45 0.76564 0.00000 0.00000 0.00092 0.00092 0.76657 D46 -1.37691 0.00000 0.00000 0.00094 0.00094 -1.37597 D47 2.09237 0.00000 0.00000 0.00009 0.00009 2.09246 D48 -2.10434 0.00000 0.00000 0.00008 0.00008 -2.10426 D49 -0.00866 0.00000 0.00000 0.00008 0.00008 -0.00858 D50 -0.34009 0.00000 0.00000 -0.00142 -0.00142 -0.34151 D51 2.81418 0.00000 0.00000 -0.00117 -0.00117 2.81301 D52 -0.58866 0.00000 0.00000 0.00145 0.00145 -0.58721 D53 1.56079 0.00000 0.00000 0.00142 0.00142 1.56221 D54 -2.64561 0.00000 0.00000 0.00142 0.00142 -2.64419 D55 -3.10742 0.00000 0.00000 -0.00007 -0.00007 -3.10749 D56 1.11081 0.00000 0.00000 -0.00009 -0.00009 1.11073 D57 -1.00317 0.00000 0.00000 -0.00009 -0.00009 -1.00325 D58 1.07528 0.00000 0.00000 -0.00006 -0.00006 1.07522 D59 -0.98968 0.00000 0.00000 -0.00007 -0.00007 -0.98975 D60 -3.10366 0.00000 0.00000 -0.00007 -0.00007 -3.10373 D61 -1.06623 0.00000 0.00000 -0.00001 -0.00001 -1.06624 D62 -3.13118 0.00000 0.00000 -0.00003 -0.00003 -3.13121 D63 1.03802 0.00000 0.00000 -0.00003 -0.00003 1.03800 D64 1.05154 0.00000 0.00000 0.00001 0.00001 1.05154 D65 -1.04185 0.00000 0.00000 -0.00002 -0.00002 -1.04187 D66 -3.06792 0.00000 0.00000 0.00002 0.00002 -3.06791 D67 2.70966 0.00000 0.00000 0.00072 0.00072 2.71038 D68 -0.49246 0.00000 0.00000 0.00071 0.00071 -0.49174 D69 -1.50780 0.00000 0.00000 0.00080 0.00080 -1.50700 D70 1.57327 0.00000 0.00000 0.00079 0.00079 1.57406 D71 0.55154 0.00000 0.00000 0.00075 0.00075 0.55229 D72 -2.65058 0.00000 0.00000 0.00074 0.00074 -2.64984 D73 2.97628 0.00000 0.00000 -0.00004 -0.00004 2.97625 D74 0.93252 0.00000 0.00000 -0.00003 -0.00003 0.93249 D75 -1.18641 0.00000 0.00000 0.00000 0.00000 -1.18641 D76 0.94727 0.00000 0.00000 -0.00002 -0.00002 0.94724 D77 -1.09650 0.00000 0.00000 -0.00001 -0.00001 -1.09652 D78 3.06776 0.00000 0.00000 0.00001 0.00001 3.06777 D79 -1.21450 0.00000 0.00000 -0.00005 -0.00005 -1.21455 D80 3.02492 0.00000 0.00000 -0.00004 -0.00004 3.02488 D81 0.90600 0.00000 0.00000 -0.00002 -0.00002 0.90598 D82 -1.02927 0.00000 0.00000 0.00004 0.00004 -1.02923 D83 -3.11845 0.00000 0.00000 0.00007 0.00007 -3.11838 D84 1.09151 0.00000 0.00000 0.00005 0.00005 1.09156 D85 -2.77363 0.00000 0.00000 -0.00002 -0.00002 -2.77365 D86 -0.67328 0.00000 0.00000 -0.00006 -0.00006 -0.67335 D87 1.34687 0.00000 0.00000 -0.00005 -0.00005 1.34682 D88 -0.89755 0.00000 0.00000 -0.00002 -0.00002 -0.89757 D89 1.16974 0.00000 0.00000 -0.00003 -0.00003 1.16971 D90 -3.07874 0.00000 0.00000 -0.00005 -0.00005 -3.07879 D91 1.12515 0.00000 0.00000 -0.00003 -0.00003 1.12513 D92 -3.09074 0.00000 0.00000 -0.00004 -0.00004 -3.09078 D93 -1.05604 0.00000 0.00000 -0.00005 -0.00005 -1.05609 D94 -3.05351 0.00000 0.00000 -0.00003 -0.00003 -3.05354 D95 -0.98622 0.00000 0.00000 -0.00004 -0.00004 -0.98626 D96 1.04847 0.00000 0.00000 -0.00005 -0.00005 1.04843 D97 0.58302 0.00000 0.00000 -0.00024 -0.00024 0.58278 D98 2.71831 0.00000 0.00000 -0.00024 -0.00024 2.71808 D99 -1.48925 0.00000 0.00000 -0.00023 -0.00023 -1.48947 D100 -1.15083 0.00000 0.00000 0.00011 0.00011 -1.15072 D101 0.92468 0.00000 0.00000 0.00009 0.00009 0.92477 D102 3.03609 0.00000 0.00000 0.00011 0.00011 3.03620 D103 3.07638 0.00000 0.00000 0.00011 0.00011 3.07649 D104 -1.13130 0.00000 0.00000 0.00009 0.00009 -1.13121 D105 0.98011 0.00000 0.00000 0.00011 0.00011 0.98022 D106 1.04268 0.00000 0.00000 0.00012 0.00012 1.04280 D107 3.11818 0.00000 0.00000 0.00010 0.00010 3.11829 D108 -1.05359 0.00000 0.00000 0.00012 0.00012 -1.05347 D109 1.36406 0.00000 0.00000 0.00007 0.00007 1.36414 D110 -0.80080 0.00000 0.00000 0.00007 0.00007 -0.80073 D111 -2.86519 0.00000 0.00000 0.00008 0.00008 -2.86510 D112 2.31247 0.00000 0.00000 0.00002 0.00002 2.31249 D113 -1.87577 0.00000 0.00000 0.00001 0.00001 -1.87576 D114 0.24032 0.00000 0.00000 0.00000 0.00000 0.24032 D115 3.10169 0.00000 0.00000 0.00002 0.00002 3.10171 D116 0.02168 0.00000 0.00000 0.00002 0.00002 0.02170 D117 -1.07012 0.00000 0.00000 -0.00021 -0.00021 -1.07033 D118 1.03719 0.00000 0.00000 -0.00021 -0.00021 1.03698 D119 3.12451 0.00000 0.00000 -0.00020 -0.00020 3.12431 D120 -2.61202 0.00000 0.00000 -0.00010 -0.00010 -2.61212 D121 1.56958 0.00000 0.00000 -0.00010 -0.00010 1.56948 D122 -0.52186 0.00000 0.00000 -0.00010 -0.00010 -0.52196 D123 1.58132 0.00000 0.00000 -0.00005 -0.00005 1.58127 D124 -0.52026 0.00000 0.00000 -0.00005 -0.00005 -0.52032 D125 -2.61170 0.00000 0.00000 -0.00006 -0.00006 -2.61176 D126 -0.55381 0.00000 0.00000 -0.00005 -0.00005 -0.55385 D127 -2.65539 0.00000 0.00000 -0.00005 -0.00005 -2.65544 D128 1.53635 0.00000 0.00000 -0.00005 -0.00005 1.53631 D129 1.25224 0.00000 0.00000 0.00011 0.00011 1.25235 D130 -0.83165 0.00000 0.00000 0.00014 0.00014 -0.83151 D131 -2.91368 0.00000 0.00000 0.00010 0.00010 -2.91358 D132 2.11471 0.00000 0.00000 0.00008 0.00008 2.11478 D133 -1.02046 0.00000 0.00000 0.00013 0.00013 -1.02033 D134 -2.10076 0.00000 0.00000 0.00011 0.00011 -2.10066 D135 1.04726 0.00000 0.00000 0.00016 0.00016 1.04742 D136 -0.00389 0.00000 0.00000 0.00011 0.00011 -0.00378 D137 -3.13905 0.00000 0.00000 0.00016 0.00016 -3.13889 D138 1.59723 0.00000 0.00000 0.00015 0.00015 1.59738 D139 -0.45741 0.00000 0.00000 0.00018 0.00018 -0.45723 D140 -2.59902 0.00000 0.00000 0.00016 0.00016 -2.59886 D141 -0.42991 0.00000 0.00000 0.00009 0.00009 -0.42982 D142 -2.48455 0.00000 0.00000 0.00012 0.00012 -2.48443 D143 1.65702 0.00000 0.00000 0.00010 0.00010 1.65712 D144 -2.55928 0.00000 0.00000 0.00016 0.00016 -2.55912 D145 1.66927 0.00000 0.00000 0.00019 0.00019 1.66946 D146 -0.47235 0.00000 0.00000 0.00017 0.00017 -0.47218 D147 -0.71877 0.00000 0.00000 -0.00012 -0.00012 -0.71889 D148 -2.81529 0.00000 0.00000 -0.00017 -0.00017 -2.81546 D149 1.39265 0.00000 0.00000 -0.00016 -0.00016 1.39249 D150 -2.43887 0.00000 0.00000 0.00035 0.00035 -2.43852 D151 -0.31025 0.00000 0.00000 0.00037 0.00037 -0.30988 D152 1.69418 0.00000 0.00000 0.00037 0.00037 1.69455 D153 1.08142 0.00000 0.00000 -0.00004 -0.00004 1.08139 D154 -3.10775 0.00000 0.00000 -0.00001 -0.00001 -3.10776 D155 -1.07923 0.00000 0.00000 -0.00002 -0.00002 -1.07924 D156 3.12319 0.00000 0.00000 -0.00006 -0.00006 3.12314 D157 -1.06598 0.00000 0.00000 -0.00003 -0.00003 -1.06601 D158 0.96254 0.00000 0.00000 -0.00004 -0.00004 0.96251 D159 -1.05299 0.00000 0.00000 -0.00003 -0.00003 -1.05301 D160 1.04103 0.00000 0.00000 0.00000 0.00000 1.04102 D161 3.06955 0.00000 0.00000 -0.00001 -0.00001 3.06954 D162 1.09727 0.00000 0.00000 0.00022 0.00022 1.09749 D163 -3.08943 0.00000 0.00000 0.00020 0.00020 -3.08923 D164 -1.00887 0.00000 0.00000 0.00022 0.00022 -1.00866 D165 -2.65919 0.00000 0.00000 0.00001 0.00001 -2.65918 D166 -0.58386 0.00000 0.00000 0.00001 0.00001 -0.58385 D167 1.49921 0.00000 0.00000 0.00002 0.00002 1.49923 D168 1.52534 0.00000 0.00000 -0.00002 -0.00002 1.52531 D169 -2.68252 0.00000 0.00000 -0.00003 -0.00003 -2.68255 D170 -0.59945 0.00000 0.00000 -0.00001 -0.00001 -0.59946 D171 -0.52687 0.00000 0.00000 -0.00003 -0.00003 -0.52690 D172 1.54846 0.00000 0.00000 -0.00003 -0.00003 1.54843 D173 -2.65166 0.00000 0.00000 -0.00002 -0.00002 -2.65168 D174 1.50826 0.00000 0.00000 0.00005 0.00005 1.50831 D175 -0.62862 0.00000 0.00000 0.00007 0.00007 -0.62855 D176 -2.71026 0.00000 0.00000 0.00006 0.00006 -2.71020 D177 2.72728 0.00000 0.00000 -0.00020 -0.00020 2.72708 D178 -1.47188 0.00000 0.00000 -0.00019 -0.00019 -1.47207 D179 0.64819 0.00000 0.00000 -0.00024 -0.00024 0.64795 D180 -3.02826 0.00000 0.00000 0.00007 0.00007 -3.02819 D181 0.10660 0.00000 0.00000 0.00001 0.00001 0.10661 D182 -0.97705 0.00000 0.00000 0.00025 0.00025 -0.97681 D183 1.13847 0.00000 0.00000 0.00022 0.00022 1.13869 D184 -3.06647 0.00000 0.00000 0.00023 0.00023 -3.06625 D185 -2.57414 0.00000 0.00000 0.00015 0.00015 -2.57399 D186 1.59100 0.00000 0.00000 0.00022 0.00022 1.59122 D187 -0.49803 0.00000 0.00000 0.00021 0.00021 -0.49782 D188 1.68802 0.00000 0.00000 0.00011 0.00011 1.68813 D189 -0.43002 0.00000 0.00000 0.00018 0.00018 -0.42984 D190 -2.51905 0.00000 0.00000 0.00017 0.00017 -2.51888 D191 -0.51665 0.00000 0.00000 0.00016 0.00016 -0.51649 D192 -2.63469 0.00000 0.00000 0.00023 0.00023 -2.63446 D193 1.55947 0.00000 0.00000 0.00022 0.00022 1.55968 D194 -0.68294 0.00000 0.00000 -0.00013 -0.00013 -0.68307 D195 -2.73513 0.00000 0.00000 -0.00019 -0.00019 -2.73532 D196 1.54859 0.00000 0.00000 -0.00016 -0.00016 1.54843 D197 2.46488 0.00000 0.00000 0.00013 0.00013 2.46501 D198 -0.70575 0.00000 0.00000 0.00014 0.00014 -0.70560 D199 -1.74818 0.00000 0.00000 0.00017 0.00017 -1.74801 D200 1.36438 0.00000 0.00000 0.00019 0.00019 1.36456 D201 0.23132 0.00000 0.00000 0.00016 0.00016 0.23149 D202 -2.93930 0.00000 0.00000 0.00018 0.00018 -2.93913 D203 1.59709 0.00000 0.00000 0.00010 0.00010 1.59719 D204 -0.49881 0.00000 0.00000 0.00011 0.00011 -0.49870 D205 -2.57108 0.00000 0.00000 0.00010 0.00010 -2.57098 D206 -0.46565 0.00000 0.00000 0.00016 0.00016 -0.46549 D207 -2.56155 0.00000 0.00000 0.00017 0.00017 -2.56138 D208 1.64936 0.00000 0.00000 0.00016 0.00016 1.64952 D209 -2.57065 0.00000 0.00000 0.00015 0.00015 -2.57050 D210 1.61664 0.00000 0.00000 0.00016 0.00016 1.61680 D211 -0.45563 0.00000 0.00000 0.00014 0.00014 -0.45548 D212 1.17614 0.00000 0.00000 -0.00005 -0.00005 1.17609 D213 -0.91177 0.00000 0.00000 -0.00001 -0.00001 -0.91179 D214 -2.95034 0.00000 0.00000 -0.00002 -0.00002 -2.95036 D215 0.56768 0.00000 0.00000 -0.00050 -0.00050 0.56718 D216 2.70234 0.00000 0.00000 -0.00048 -0.00048 2.70186 D217 -1.54626 -0.00001 0.00000 -0.00053 -0.00053 -1.54679 D218 -0.60032 0.00000 0.00000 -0.00009 -0.00009 -0.60042 D219 1.43216 0.00000 0.00000 0.00000 0.00000 1.43216 D220 -2.84214 0.00000 0.00000 0.00002 0.00002 -2.84211 D221 1.48632 0.00000 0.00000 -0.00007 -0.00007 1.48625 D222 -2.76438 0.00000 0.00000 0.00002 0.00002 -2.76437 D223 -0.75550 0.00000 0.00000 0.00004 0.00004 -0.75545 D224 -2.68140 0.00000 0.00000 -0.00010 -0.00010 -2.68149 D225 -0.64892 0.00000 0.00000 -0.00001 -0.00001 -0.64892 D226 1.35997 0.00000 0.00000 0.00002 0.00002 1.35999 D227 -3.00372 0.00000 0.00000 -0.00005 -0.00005 -3.00377 D228 -0.87823 0.00000 0.00000 -0.00003 -0.00003 -0.87826 D229 1.22775 0.00000 0.00000 -0.00007 -0.00007 1.22767 D230 -1.01558 0.00000 0.00000 -0.00004 -0.00004 -1.01562 D231 1.07104 0.00000 0.00000 -0.00007 -0.00007 1.07097 D232 -3.12819 0.00000 0.00000 -0.00003 -0.00003 -3.12822 D233 -3.04393 0.00000 0.00000 -0.00013 -0.00013 -3.04406 D234 -0.95731 0.00000 0.00000 -0.00016 -0.00016 -0.95748 D235 1.12664 0.00000 0.00000 -0.00012 -0.00012 1.12652 D236 1.19808 0.00000 0.00000 -0.00014 -0.00014 1.19794 D237 -2.99849 0.00000 0.00000 -0.00017 -0.00017 -2.99866 D238 -0.91453 0.00000 0.00000 -0.00013 -0.00013 -0.91466 D239 1.10067 0.00000 0.00000 -0.00001 -0.00001 1.10066 D240 -1.10803 0.00000 0.00000 0.00007 0.00007 -1.10796 D241 3.12023 0.00000 0.00000 0.00004 0.00004 3.12027 D242 -0.01659 0.00000 0.00000 -0.00004 -0.00004 -0.01662 D243 -3.12942 0.00000 0.00000 -0.00006 -0.00006 -3.12947 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.005483 0.001800 NO RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-4.459995D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 18:37:16 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l9999.exe) 1\1\GINC-SWIIP27\Freq\RB3LYP\6-31G(d)\C27H38O24\DMENDIVE\29-Mar-2014\0 \\#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq \\GalacEster4d_Geom5_AM1_BOMD_S0_MxPts500_StpSz32500_Micro0_Seed1-0 in put0480.dat, no previous checkpoint file, 21/03/2014\\0,1\C,-7.3859224 991,0.8272835826,0.7264945419\C,-5.5452572277,-0.1108969768,-0.4943495 795\C,-6.4200640646,-0.0381322911,-1.7462071676\C,-7.8503619446,-0.456 2364524,-1.3615607114\C,-8.271012875,0.2327262381,-0.0908995158\H,-6.0 320354683,-0.7460725264,-2.4824090936\H,-8.5143710649,-0.1502441908,-2 .1831463949\H,-9.3210052388,0.2891485366,0.1767192893\H,-5.6167562283, -1.1031979983,-0.035957666\O,-6.0369647869,0.8652427138,0.4837189876\O ,-4.2450901228,0.2413895626,-0.7962627338\O,-6.3905234134,1.2395370883 ,-2.3500467046\H,-6.576771484,1.899370628,-1.6622431492\O,-7.837494154 1,-1.8842227561,-1.2359193795\H,-8.6431412532,-2.1533457488,-0.7672784 758\C,-7.8553540638,1.5753752468,1.9510785701\O,-7.0616141874,1.658859 5747,3.0338205357\O,-8.940316216,2.1132016455,1.9586703477\C,-5.959853 0449,0.7646871744,3.2868245731\H,-6.1724136869,-0.2430200714,2.9171379 905\H,-5.0406631666,1.1461937299,2.839609584\H,-5.8682970879,0.7349860 793,4.3744679878\C,-2.2076249963,-1.0550064869,-0.6139549797\C,-0.8661 519252,0.7790532601,-1.2779695407\C,-1.7643423721,1.7978352236,-0.5462 551517\C,-2.499621224,1.1186306638,0.6206252074\C,-3.2063368122,-0.155 0477413,0.1210600627\H,-1.43671173,-1.3825803618,0.101021571\H,-2.5147 666791,2.1301893487,-1.2792129051\H,-1.751674177,0.837703353,1.3696840 596\H,-3.6400539909,-0.6979260487,0.9664791413\H,-0.4725710925,1.21267 97798,-2.2058303681\O,-1.5851470185,-0.3602769228,-1.6943086933\O,0.20 26395338,0.4460236901,-0.4173774578\O,-1.0280805685,2.8977491701,-0.04 32024505\H,-0.2890171927,3.0901623861,-0.6466975693\O,-3.4005159015,1. 9870473929,1.278095083\H,-4.200358059,2.0485643249,0.7262107389\C,-2.8 705396199,-2.3229618642,-1.1387557804\O,-2.2222310964,-2.8463834845,-2 .1846739411\O,-3.8418897531,-2.8268015955,-0.6112433856\C,-2.770039729 1,-4.0767973423,-2.6962029898\H,-2.741124352,-4.8546122217,-1.92894455 59\H,-3.8038845306,-3.9281034003,-3.0170061172\H,-2.1375940961,-4.3441 294594,-3.542424151\C,2.600176274,0.6527506489,-0.4582064195\C,3.72945 57479,-1.2710712564,0.3574782793\C,2.9617510019,-2.0421865819,-0.75233 16104\C,1.4869438035,-1.6149138074,-0.7256511765\C,1.3690647107,-0.094 8430007,-1.0308475104\H,3.3844134748,0.6818759792,-1.2222005334\H,3.02 35705481,-3.1129766369,-0.5160920119\H,0.9292876555,-2.1761065566,-1.4 793240203\H,1.3363336645,0.059327127,-2.1131047528\H,3.7402513946,-1.8 387338937,1.2915668724\O,3.0882752314,-0.0381926704,0.7019504867\O,5.0 362571072,-1.0293506712,-0.092724563\O,3.4695233355,-1.7745147609,-2.0 433363011\H,4.3897709152,-2.0952227665,-2.0568927579\O,0.9148520128,-1 .9586909411,0.5331041434\H,1.0946496007,-1.2247034646,1.143368899\C,2. 21463389,2.0866682349,-0.1243281823\O,2.3997759369,2.4047359314,1.1547 049886\O,1.7753391222,2.835375097,-0.9774695509\C,1.9131679504,3.70810 83255,1.5570615192\H,2.3567119986,4.4878302336,0.9343094595\H,0.824862 9543,3.7258463327,1.4664161903\H,2.2200459518,3.8177798383,2.596667175 1\C,7.4083649911,-1.4651556315,0.0899597557\C,7.423967747,0.8891661535 ,-0.4534183992\C,6.5908236998,1.3034816281,0.7788123752\C,6.2893329417 ,0.0980952256,1.6877870823\C,6.0953172975,-1.1775809769,0.855815444\H, 8.0280496265,-2.1191715787,0.714368793\H,5.6431744751,1.7341776004,0.4 247651065\H,7.1749312312,-0.0555099477,2.314948764\H,5.8683709681,-2.0 215280011,1.5172067052\H,6.761270942,0.6340693119,-1.2885321302\O,8.20 55283761,-0.2973102274,-0.1255288328\O,8.2867779259,1.8688359217,-0.87 56914712\H,8.5693144415,2.3563291582,-0.0789682425\O,7.3399894205,2.28 56732161,1.4837757229\H,6.8803259489,2.4556968386,2.3217988529\O,5.228 1154408,0.3784585815,2.5805859283\H,4.4192610351,0.5417887933,2.053593 6655\C,7.1809742048,-2.2098661965,-1.2464345516\O,7.9823837695,-1.7872 278751,-2.231696915\O,6.3823589841,-3.1082661312,-1.3879859098\H,8.535 0529127,-1.065197055,-1.8568460288\\Version=ES64L-G09RevD.01\HF=-2856. 9751067\RMSD=5.660e-09\RMSF=4.062e-06\ZeroPoint=0.7019461\Thermal=0.75 29389\Dipole=1.8572193,-1.0841094,0.9557504\DipoleDeriv=1.2793678,0.13 50499,-0.0618715,0.1297378,-0.0147414,-0.1208007,-0.1402368,-0.0889369 ,-0.0862896,1.7920428,-0.1322207,-0.1550664,-0.2619273,0.4753362,0.218 7339,-0.6794443,0.1829547,0.5487917,0.2294728,-0.0027136,-0.0329851,0. 0951246,0.5228792,-0.2430869,0.039307,-0.1923877,0.2948407,0.1879304,- 0.0252757,-0.0149061,0.1518859,0.7716343,0.0619386,0.1336335,0.0638524 ,0.4983066,-0.2142204,0.043754,0.0879602,-0.1636488,-0.2958605,0.04276 06,-0.1410904,0.0067263,-0.2007003,0.0516541,0.0425503,0.0570231,0.028 615,-0.0208606,-0.0204802,0.0700768,-0.0476889,-0.0278104,-0.0784825,0 .0471945,-0.0763351,0.00037,-0.0585058,-0.0030338,-0.0936217,0.0150434 ,-0.1141439,-0.0150265,-0.0027565,0.0394009,0.0163358,0.1276237,0.0082 916,0.0272718,-0.0367947,0.0407117,0.007111,-0.007998,-0.0291075,0.004 5607,-0.0008977,0.019455,0.0862117,0.0762145,-0.0201725,-1.6846866,-0. 037129,0.0375666,0.288417,-0.4042461,-0.2426433,0.6709008,-0.1748912,- 0.6083469,-1.8706816,0.0988967,-0.0269413,-0.0784293,-0.3978022,-0.013 7781,-0.2204253,-0.0230274,-0.4058765,-0.5704004,-0.0235165,-0.0586118 ,-0.0377943,-0.6634878,0.2999687,-0.109374,0.2307086,-0.4146449,0.3224 859,-0.000989,0.0335969,-0.0018713,0.2516142,-0.1018802,0.0471607,-0.1 266303,0.1799248,-0.3288742,-0.0659534,-0.0465213,-0.2138609,-0.916550 3,-0.1300356,-0.1783919,-0.0628436,-0.5372278,0.1595511,0.00329,0.1092 466,0.0909493,0.3183231,0.0651773,0.1141712,0.0497744,0.2780877,1.3894 77,-0.5055325,0.2889285,-0.3147796,0.6736589,0.4641147,0.567719,0.2691 349,1.6809419,-1.0312135,0.2360229,-0.4514466,0.1176569,-0.3986356,-0. 0815177,-0.6788651,0.0702934,-1.040798,-1.0418205,0.3956053,0.0279699, 0.4058167,-0.5735899,-0.122082,0.030941,-0.1373883,-0.6921601,0.619482 8,-0.1702538,0.2244584,-0.2834827,0.3616279,-0.1784192,0.1162151,-0.03 19285,0.3999666,-0.0116104,-0.0294175,-0.0582599,0.0486442,-0.1123647, -0.0231254,-0.0251595,-0.0758589,0.0511032,0.0146263,0.0237029,-0.0559 453,0.0318704,0.0152276,0.0626475,-0.0416239,0.0247157,0.1016751,0.019 6479,0.0252141,-0.0094277,0.0447181,0.0632488,0.010807,-0.0331428,0.00 79966,-0.1547978,0.4227999,0.0011471,-0.1384785,0.1387424,0.315746,-0. 1039606,-0.4168772,-0.3574402,0.2402169,1.7070175,0.120586,0.1425797,0 .1135453,0.7914673,0.0258365,0.7169086,0.0673805,0.5136383,0.4617136,0 .2070197,0.1638748,0.3384137,0.5462491,0.1076695,0.1504127,-0.0251458, 0.1461568,0.6275435,-0.0752793,-0.1972957,-0.2126903,0.3745979,0.15278 94,-0.3383468,0.1777154,0.3685794,0.8955498,-0.1640299,0.0614265,-0.18 15704,0.204319,-0.0810959,0.5076309,0.0351688,0.2641671,0.1206619,0.01 66017,-0.0131895,-0.024802,-0.0187705,-0.018109,0.0606106,0.0449426,-0 .0076667,-0.1224966,0.0174728,-0.0729298,0.0503234,-0.0206234,0.010133 ,-0.0807481,-0.0050007,-0.0527874,-0.0615428,0.0301136,-0.0465542,0.00 56959,0.0107709,0.0168345,-0.091799,0.0336703,-0.0234932,-0.0979961,-0 .0579713,0.0533003,-0.0240288,0.0182784,0.0624292,-0.0192096,0.0524113 ,-0.0173607,-0.1055861,-0.0389057,0.0918326,-0.0175033,-0.0406401,0.01 98868,0.0210171,0.0565677,-0.0657603,-1.051236,-0.2266586,0.0522509,-0 .5519327,-0.8829918,-0.037836,0.0690598,0.0373545,-0.4434299,-1.862893 7,0.1407231,-0.1355232,0.4418689,-0.546173,0.0443564,-0.2745442,-0.075 286,-0.4237979,-0.8858662,-0.1997521,-0.1411753,-0.3190644,-0.8342817, -0.1020794,-0.1536218,-0.0662403,-0.3059374,0.5204075,-0.033312,0.0928 31,-0.0595222,0.3313811,-0.0310336,0.0914857,-0.037425,0.154916,-0.910 2395,0.1125703,0.2841949,0.1129477,-0.666833,-0.1791235,0.4019714,-0.1 211259,-0.4759797,0.4373387,0.0513528,-0.0208181,0.1402729,0.3432981,0 .0139131,-0.0924223,0.0051135,0.168034,1.0975529,-0.0490427,-0.5589415 ,0.308221,1.0534957,0.3968743,-0.4631205,0.7451665,1.1021471,-0.566600 5,0.0430636,0.2326649,0.0058071,-0.9948811,-0.5657539,0.257607,-0.7278 911,-0.9291934,-0.9072116,0.020849,0.3244655,-0.2956364,-0.6745183,-0. 0010644,0.2270881,-0.2125393,-0.5778419,0.3007919,0.1401216,0.0879617, 0.05401,0.7386071,0.3077897,0.0405135,0.2394837,0.4382222,0.0575015,-0 .0277297,-0.0412533,0.0017346,-0.0796351,-0.0142445,-0.0182142,0.08412 94,-0.0398898,-0.0691328,-0.0336207,-0.089379,0.049543,-0.0175787,-0.0 256821,-0.0268658,-0.0141554,0.0366121,0.0144487,0.0317386,0.0892677,- 0.0020122,0.017446,-0.0392373,0.0640508,-0.0693425,-0.0363793,0.403632 3,-0.0821647,0.1030847,-0.2114653,0.1973429,-0.1708794,0.4221969,-0.38 40373,0.3227655,1.7381699,-0.2132389,0.1104279,-0.3044566,0.7767919,-0 .0137539,-0.2819837,0.0882892,0.2705078,0.3084439,0.0257726,-0.1263493 ,0.1323844,0.3174977,0.0288083,-0.191508,0.0052922,0.5246854,0.436091, -0.0338208,-0.0929228,0.0150946,0.2821199,-0.0551207,-0.2785889,-0.102 353,0.4150459,0.9983265,-0.0274721,0.037452,-0.2650396,0.2622314,0.010 301,-0.2614634,0.1463622,0.2072738,-0.0309317,-0.003712,0.0324435,-0.0 074251,0.0384655,0.0030024,-0.020049,0.0645049,0.0071806,-0.0153912,0. 0308899,-0.0029954,0.0160638,-0.1449484,0.0386206,0.0188405,0.0332354, -0.0252133,-0.0080051,-0.0433096,-0.0485324,-0.0440482,-0.0272164,-0.0 33923,-0.0315457,-0.0175781,-0.0244047,-0.0334912,0.0101822,-0.0494909 ,-0.0047409,0.0118745,0.0443631,0.0246568,0.0122129,-0.0471191,-0.0322 857,0.0427311,-0.0421941,0.0388411,-0.0437869,0.0288012,0.0272541,0.04 52249,-0.0564849,-1.1398208,0.1890172,-0.2107624,0.545356,-0.9002955,0 .0508427,-0.3216318,0.0780183,-0.5290466,-1.8444254,0.0822213,-0.23023 74,-0.1510822,-0.4093303,-0.0118718,-0.131283,-0.0461582,-0.4466917,-0 .6483441,-0.0611209,0.1634527,-0.0140361,-0.481021,-0.0964284,0.179876 ,-0.1038777,-0.7392703,0.4027167,0.0277691,0.0011116,-0.0270807,0.2824 688,0.0902851,0.0391532,0.1006476,0.3102298,-0.8373437,0.0582461,0.081 4105,0.0883788,-0.4031179,0.1231652,0.2036044,0.1725344,-0.5850761,0.4 226295,-0.0375992,-0.0019712,-0.0530384,0.203182,-0.0736797,0.0217293, -0.0808818,0.2530955,0.5986092,-0.1223605,0.2801671,-0.2843539,1.16446 37,0.0320166,0.4323713,0.4546733,1.4368156,-0.3843311,0.1450556,-0.072 2495,0.0870777,-0.9011008,-0.4032105,-0.1814094,-0.5625444,-1.051612,- 0.720248,0.0626659,-0.201099,0.2825847,-0.7813708,0.253614,-0.2525779, -0.0087621,-0.7699075,0.2893314,-0.093079,-0.0515344,-0.0783539,0.6906 694,0.2790272,-0.0630155,0.2019798,0.3884215,0.0216804,-0.0363578,0.04 79554,-0.0151309,-0.0595723,-0.0281029,0.0601512,0.0704453,0.0065649,0 .0171494,0.0460878,0.0354474,0.0233803,0.0169127,-0.0304718,0.0206001, 0.0162812,0.0663236,0.0525651,-0.0108198,-0.0605018,0.0182908,0.030678 2,-0.0064507,-0.0413262,-0.0581293,-0.0785148,0.3026213,0.1696237,-0.0 830378,0.16361,0.5772683,-0.0663782,-0.0028023,-0.1364685,0.0506,0.787 4546,-0.0760636,-0.1021509,0.1978123,1.3664098,-0.0611497,-0.1960932,- 0.2740745,0.5065109,0.452261,0.1642854,0.1678543,0.1339135,0.4246995,0 .2101509,0.356394,0.1783075,0.2357993,0.4717993,-0.0445734,-0.178579,- 0.0408264,0.2693063,0.025764,-0.3077946,0.1101576,0.4081229,0.8524433, -0.0762792,0.1385607,-0.0249786,0.2071545,-0.1050962,0.5395473,-0.0151 154,0.3527663,-0.0149336,0.011506,-0.0230505,0.0159312,-0.0444872,0.01 11495,-0.0279288,0.0467876,0.0105453,-0.1532122,0.0324379,-0.0605198,0 .0618114,-0.0445513,0.0008993,-0.0694033,-0.0162629,-0.0379881,-0.0888 509,0.02414,-0.0573859,-0.0180434,0.0178874,-0.0011939,-0.0761801,0.00 91957,-0.0086922,-0.0464476,-0.0689009,0.0401201,-0.0207814,-0.0726805 ,0.0608595,-0.0629566,0.0416166,-0.0167872,-0.0381733,0.0207689,-0.049 8848,-0.035358,-0.0375991,-0.0452453,-0.0861503,-0.0257905,-0.0542302, -0.614729,0.1713135,0.0715592,-0.0786012,-1.2180128,-0.0367421,0.13601 34,0.026788,-0.5156945,-0.7736895,-0.3080172,0.1905573,-0.2734313,-0.8 557876,0.0819507,0.1976833,0.1660544,-0.3873296,0.4035822,0.020814,-0. 0734279,0.0459862,0.3494577,0.0133495,-0.0830082,-0.0060109,0.2674718, -0.5496531,-0.1572596,-0.168694,-0.2130003,-0.7880656,-0.2002345,-0.20 14444,-0.1827689,-0.536221,0.2532289,0.0201586,0.116414,0.0221334,0.37 57046,0.0493467,0.0803046,0.0037027,0.2402154,-0.8322144,0.0147166,0.2 225894,-0.0262472,-0.5599904,-0.1162498,0.1902429,-0.0959925,-0.605278 3,0.5208447,0.0198675,0.0835499,0.0611065,0.2951704,0.0571653,0.146480 1,0.0475035,0.2790599,1.1161609,0.5469033,-0.2552377,0.6316951,0.90482 59,0.1338421,-0.6072741,0.1574837,1.0968385,-0.7819817,-0.2033969,0.28 56439,-0.2037556,-0.5340417,0.0290238,0.6489677,0.0764567,-0.8340691,- 0.8888637,-0.2855708,0.0537459,-0.3391883,-0.8089827,-0.0961161,-0.029 3862,-0.228158,-0.5265973,0.3792667,-0.0266397,-0.0705764,-0.01826,0.3 61015,0.0636458,-0.1340822,0.1246576,0.4148352\Polar=424.7286078,3.556 2153,321.8724388,1.5439361,36.81284,303.6081375\PG=C01 [X(C27H38O24)]\ NImag=0\\0.66998871,0.08745878,0.30688688,0.09132354,0.25055882,0.5343 8214,-0.03637582,0.02053087,0.02553592,0.52608969,0.01738152,0.0005617 7,0.00302829,0.06224358,0.57200652,0.03331859,0.00070021,-0.00725953,0 .05202420,-0.11960841,0.45477535,0.00891766,0.00013537,-0.00329422,-0. 10172250,-0.00428173,-0.04186114,0.48896136,-0.00088407,-0.00016402,-0 .00163890,0.00654432,-0.07715446,0.01541143,-0.04539004,0.57697276,-0. 00021526,0.00114190,-0.00094680,-0.04920743,-0.00564567,-0.14257620,-0 .04737175,0.08159513,0.56794472,0.01925105,-0.01249111,-0.01927400,-0. 02971414,-0.00870862,-0.00578488,-0.17288140,-0.00875146,0.01731334,0. 54564060,-0.00519270,-0.00208040,-0.01534283,-0.00557296,0.00726832,-0 .00301084,-0.01212187,-0.06604548,-0.00341475,-0.01497169,0.44059746,- 0.01350532,-0.01848957,-0.01938319,-0.02603927,-0.00508194,0.01835417, 0.01812567,-0.00640939,-0.09049395,0.04593031,-0.01834884,0.55039648,- 0.27134611,-0.10992283,-0.14584878,0.00451465,-0.00701502,-0.00702954, -0.01461398,0.01818065,0.03098272,-0.11012151,0.01236118,0.03435033,0. 75650853,-0.11637668,-0.14963162,-0.13595726,0.00212439,0.00125649,-0. 00047633,0.00064462,0.00587794,0.00445117,0.01069935,-0.08549630,-0.04 310923,0.10334715,0.29546165,-0.14838745,-0.13635667,-0.24142009,0.000 96265,0.00019176,-0.00171982,0.00974456,-0.00170895,-0.00997966,0.0279 3152,-0.04102271,-0.17391277,0.05087211,0.23860928,0.51929841,-0.00253 657,0.00004747,0.00019311,0.00674357,-0.01227616,-0.01253289,-0.085610 27,0.06249688,0.06625257,-0.01278195,0.01855774,0.02540674,-0.00549221 ,-0.00218089,0.00036969,0.09067691,0.00017156,0.00005116,0.00005554,-0 .00055252,0.00144609,-0.00123124,0.05982198,-0.15008077,-0.11428137,-0 .00250654,0.00488997,0.00470503,-0.00207341,-0.00071498,0.00058507,-0. 06562282,0.17979715,-0.00238019,0.00008655,0.00070271,0.01190330,-0.01 751371,-0.01702579,0.06518581,-0.12205242,-0.18421776,0.00288974,-0.00 441700,-0.00472795,0.00178852,0.00089867,0.00111285,-0.07096192,0.1228 3145,0.19275680,-0.00155786,0.00145142,0.00212108,-0.00306016,-0.00106 867,0.00543109,-0.02324334,0.00606481,-0.02614067,-0.14672361,0.034483 71,-0.11232711,0.00778399,-0.00195647,0.00886677,0.00117686,0.00033314 ,0.00017171,0.15446318,0.00161465,-0.00108376,-0.00222396,-0.00057200, -0.00132381,-0.00040756,-0.00421048,0.00236430,-0.00425415,0.03373743, -0.05515121,0.04151878,-0.00796898,0.00569806,-0.01315073,0.00015758,0 .00015872,0.00026692,-0.04223998,0.07968468,0.00480502,-0.00143169,-0. 00385914,0.00167572,0.00060979,-0.00209564,0.00601317,-0.00044092,0.00 651870,-0.11433762,0.04370372,-0.19424279,-0.01889707,0.00151937,-0.02 393973,-0.00054625,-0.00016523,0.00058236,0.12247385,-0.05053743,0.208 03754,-0.01889214,0.00218228,0.00668840,0.00096264,-0.00067688,-0.0003 8493,0.00133483,0.00080051,0.00024721,-0.00204307,-0.00159046,0.000273 16,-0.32862544,0.01001921,0.06601680,-0.00010722,-0.00006987,-0.000043 04,0.00057349,0.00021086,0.00038266,0.34735804,-0.01365025,0.00195650, 0.00742099,-0.00007687,-0.00078940,-0.00062585,-0.00012404,-0.00106487 ,-0.00204574,0.01357701,0.00247844,-0.00088997,0.01658136,-0.03711323, -0.01624025,0.00051956,0.00019332,-0.00020744,-0.00051580,0.00011319,- 0.00003601,-0.01241310,0.03033418,-0.01826998,0.00311957,0.00708112,0. 00085317,-0.00100559,-0.00221571,-0.00056936,-0.00463300,-0.00332751,0 .02531358,0.00177669,-0.00342097,0.07110199,-0.01304649,-0.06713137,0. 00155045,0.00045434,-0.00014778,-0.00059089,0.00069611,0.00129385,-0.0 7305351,0.01705073,0.06723685,0.00442120,0.00132790,-0.00014515,-0.053 69333,-0.00563297,-0.00346691,0.00461494,0.01504200,-0.00605379,0.0004 2028,0.00169324,-0.00006335,-0.00002103,-0.00134620,-0.00023081,0.0002 9340,-0.00067582,0.00000503,0.00031670,-0.00022990,0.00011803,-0.00005 073,-0.00004586,0.00004845,0.06558038,-0.00353243,-0.00051932,0.000659 09,-0.01391524,-0.25910082,0.10629737,0.00122297,0.00061604,0.00267660 ,0.00074773,-0.00079979,0.00063513,0.00082623,0.00018982,0.00024531,0. 00037090,0.00029940,0.00043799,-0.00004374,0.00002458,0.00003862,0.000 00487,0.00001320,0.00011705,0.01286302,0.28720776,-0.00494733,-0.00166 485,0.00075439,-0.00139791,0.10855693,-0.10544248,0.00287145,0.0240596 2,-0.00587241,0.00056449,0.00084289,-0.00025725,0.00011601,0.00076843, 0.00045268,0.00075369,-0.00042797,0.00045941,0.00016764,0.00013847,0.0 0022118,0.00001574,0.00015318,0.00011384,-0.00805425,-0.10743678,0.113 71565,-0.26998754,-0.02694391,0.01298266,-0.05543226,0.00407760,-0.014 31868,0.00267741,-0.00946606,-0.00614884,-0.00505990,0.00850928,0.0148 4679,-0.06019985,-0.00885587,-0.00015654,0.00024363,0.00057500,-0.0017 7482,0.00163054,-0.00120342,-0.00160059,-0.00012847,-0.00377740,-0.004 34708,-0.00072736,0.00823919,0.00827157,0.45083746,-0.00511611,-0.0667 8316,-0.03326473,-0.02817310,-0.11928096,-0.03059142,0.00465716,-0.013 16824,-0.01154739,0.00507344,-0.00544323,0.00251620,-0.02206325,0.0084 3575,0.00336232,-0.00198563,0.00154766,-0.00102532,-0.00033474,0.00118 819,0.00106465,-0.00199199,0.00688204,-0.00681440,0.01397792,-0.025689 37,-0.03374520,0.00228313,0.19463263,0.02965631,-0.02566749,-0.0831499 8,-0.02767260,-0.04149626,-0.08079026,0.01512518,-0.03392670,-0.034550 27,0.00653937,0.00176297,-0.00529812,-0.01700266,0.00018326,0.01585172 ,-0.00611788,0.00127276,-0.00599437,-0.00081426,0.00099607,0.00118231, -0.00213333,-0.00707443,0.00161564,0.00129296,-0.00546796,0.00170438,- 0.05446144,0.11586553,0.20702956,0.00891849,0.00510371,0.00676462,-0.2 1634323,-0.07815214,0.03644397,-0.04234140,-0.01027081,0.00444838,-0.0 0094527,0.00369003,-0.00682484,-0.00079596,-0.00067969,-0.00053466,0.0 0089553,0.00007725,0.00061290,-0.00276251,-0.00093723,0.00043588,-0.00 031246,-0.00008804,-0.00012842,-0.02136403,-0.00666688,0.00745347,-0.0 5104821,0.01525612,0.03106976,0.51655484,-0.00002092,-0.00009314,-0.00 247430,-0.04233970,-0.09374703,0.03543742,0.00159140,0.00153068,-0.001 26126,0.00152926,-0.00072667,0.00102030,0.00103258,0.00003660,-0.00008 985,-0.00015070,0.00033084,0.00065816,0.00009001,0.00009905,-0.0001334 5,0.00009958,0.00002741,0.00020733,-0.03462679,-0.00323549,0.01021615, 0.02381842,0.01419414,-0.00504216,0.02862071,0.15641382,-0.00242490,-0 .00316156,-0.00279544,0.01689828,0.03410337,-0.09456298,-0.02877644,-0 .00917979,0.00867680,-0.00168364,0.00207743,-0.00721750,0.00080883,-0. 00006933,0.00004119,0.00023029,0.00061358,0.00178414,-0.00198183,-0.00 041371,0.00078165,0.00006644,0.00018710,0.00042863,0.01765383,0.005388 29,-0.00073836,0.03855313,0.00049128,-0.00844598,0.03018369,-0.0845383 7,0.24831535,-0.00643140,-0.00106377,0.00166744,-0.00066342,0.02188579 ,-0.00752673,-0.06417620,0.00290498,0.00671457,0.00614875,-0.02891381, 0.01026466,0.00247609,0.00017937,0.00086573,0.00306760,0.00932106,-0.0 0593573,0.00431486,-0.00009587,0.00063441,-0.00004477,0.00018200,0.000 02759,-0.00237465,-0.00087431,-0.00443515,0.00485222,-0.00068358,-0.00 287806,0.00182398,0.00164302,-0.00101157,0.07548748,-0.00128470,0.0003 6269,0.00083014,0.00189660,-0.02554624,0.01399345,-0.00643504,-0.21260 611,0.07629488,-0.00149962,-0.02667911,0.01324315,-0.00095452,0.000253 87,-0.00125696,-0.00036191,-0.03413571,0.01492679,0.00116167,0.0007374 1,-0.00138770,-0.00031915,0.00040454,0.00077422,0.00147485,0.00162047, 0.00212515,0.00083470,0.00540725,-0.00182661,0.00088472,0.00273347,-0. 00052800,-0.05211327,0.52676410,-0.00233442,0.00001687,0.00006881,0.00 168712,0.04072649,-0.02024618,0.01106389,0.02712657,-0.12256140,0.0003 4144,0.01667956,-0.00498691,-0.00071431,0.00005086,0.00058465,-0.00231 473,-0.01793879,0.01397182,0.00060883,-0.00097901,0.00095907,0.0001217 4,-0.00010218,0.00018435,-0.00458720,-0.00099120,-0.00567823,0.0019616 8,0.00199556,0.00215524,-0.00064860,-0.00113008,0.00135527,-0.07624165 ,0.11801016,0.41042679,0.00541681,0.00068369,-0.00020846,0.00156875,0. 00244686,0.00017500,-0.00286129,-0.00045244,0.00030967,0.00110606,-0.0 0278560,-0.00035390,-0.00142900,-0.00009455,-0.00088126,0.00053175,0.0 0164868,-0.00069988,-0.00030927,-0.00035764,-0.00039130,-0.00007005,0. 00005446,-0.00019120,0.00024660,-0.00017493,0.00049457,-0.00350459,-0. 00141130,0.00297319,-0.00010304,-0.00107158,0.00031937,-0.01919978,0.0 6342635,0.06724687,0.02024122,-0.00114826,-0.00004237,0.00093251,0.002 36201,0.00038812,-0.00139920,0.00991398,-0.03443541,-0.03041989,-0.000 42594,-0.00059258,-0.00078281,-0.00038317,0.00003198,-0.00017201,-0.00 115063,-0.00500603,0.00459890,-0.00024800,-0.00010197,0.00001793,0.000 08535,0.00017545,-0.00003025,-0.00054304,0.00000146,-0.00072548,0.0002 2210,0.00129771,-0.00046875,-0.00093897,-0.00005506,0.00003853,0.05403 628,-0.23613740,-0.18516703,-0.06229170,0.27318489,0.00437429,0.001295 03,-0.00271988,-0.00280846,0.00423649,0.00176402,-0.00332367,0.0188421 3,0.01144886,-0.00056525,0.00113491,0.00108633,-0.00038759,-0.00004559 ,0.00000916,-0.00037860,0.00326775,-0.00021436,-0.00014841,-0.00024682 ,-0.00028180,-0.00007087,-0.00022005,-0.00013015,0.00021039,-0.0003177 5,-0.00030755,-0.00159237,-0.00243665,0.00202750,0.00083645,-0.0000695 7,-0.00039659,0.07224433,-0.23864708,-0.27785861,-0.06842904,0.2129013 7,0.26688702,-0.00472106,0.00007215,0.00112764,-0.00069526,0.00335755, -0.00000778,0.00443207,-0.03467767,0.00443252,-0.08813168,-0.01235133, 0.01355221,0.00580547,0.01150312,0.00012050,0.00228961,-0.00028121,-0. 00053802,0.00726788,0.02053361,-0.00004497,0.00052885,-0.00109989,-0.0 0047007,-0.00038126,-0.00163255,0.00020392,0.00416374,-0.00116027,-0.0 0231178,-0.00041366,-0.00091299,0.00018233,-0.00734354,-0.00702741,0.0 0343157,-0.00043725,0.00028681,0.00053637,0.42635131,0.01181847,0.0006 6138,-0.00033441,0.00314201,-0.00300276,-0.00191356,-0.00508592,-0.025 04436,0.00492743,0.02648559,-0.20131916,0.01355343,-0.00435525,-0.0397 4240,-0.01299242,0.00109069,0.00105254,0.00017731,0.00271586,-0.031653 60,0.00774614,0.00104590,0.00094027,-0.00008806,-0.00079559,-0.0000592 9,-0.00048500,-0.00695450,0.00019570,0.00307515,-0.00209212,0.00104656 ,-0.00019770,-0.00459846,-0.00154610,0.00045985,0.00034016,0.00071391, 0.00003083,0.09320774,0.36569135,0.00830673,0.00083231,-0.00121694,0.0 0057530,0.00102162,-0.00438331,-0.00165333,0.01402698,-0.00022316,0.01 256128,0.02571809,-0.06682007,-0.00173223,-0.03446388,0.00423397,-0.00 157339,0.00038334,0.00031079,0.00187725,0.02736433,0.00458473,-0.00030 286,0.00058186,-0.00012692,-0.00039609,-0.00088587,0.00050429,-0.00496 858,-0.00074921,0.00350730,-0.00060363,-0.00082234,0.00129411,0.005476 60,0.00377620,-0.00010133,-0.00011591,-0.00001291,-0.00086489,-0.22101 337,-0.08415051,0.17796661,-0.00153394,0.00017035,0.00077346,-0.000160 95,0.00032597,0.00086128,0.00100301,-0.00087994,0.00050293,-0.00101765 ,0.00690173,-0.00150160,0.00265796,0.00155041,-0.00101990,0.00049873,0 .00003081,-0.00032735,0.00016245,0.00145912,-0.00036614,-0.00042802,-0 .00008920,-0.00019605,-0.00013453,-0.00016777,0.00006510,0.00093076,-0 .00031189,-0.00080890,0.00017919,0.00007538,-0.00017784,-0.00002197,-0 .00017369,-0.00051166,-0.00015891,-0.00015497,0.00018711,-0.34922820,- 0.11598373,0.20360395,0.34719452,-0.00284204,0.00002603,0.00057841,-0. 00092759,0.00083845,0.00157760,0.00402568,-0.00663245,0.00002194,-0.04 051948,-0.01730414,0.02204623,0.00025272,0.00273224,-0.00075532,0.0001 4169,0.00012565,0.00018915,0.00023323,0.00022815,0.00032285,0.00063795 ,-0.00093507,-0.00039192,-0.00025010,-0.00013981,-0.00048313,0.0030573 1,-0.00025487,-0.00120678,0.00064345,0.00003338,-0.00020569,-0.0023878 9,-0.00176902,0.00089723,-0.00013342,0.00009284,0.00029929,-0.06934267 ,-0.06945078,0.04481341,0.10762822,0.09293618,-0.00148843,-0.00040850, -0.00043577,-0.00039804,0.00007221,0.00076266,-0.00044797,-0.00041285, -0.00013761,0.00248796,-0.00326606,-0.00317450,-0.00135723,0.00015122, 0.00180118,-0.00046113,0.00004390,0.00017420,0.00075008,0.00015250,-0. 00033040,0.00048179,-0.00009542,0.00059883,0.00015752,-0.00001169,0.00 019571,0.00109799,-0.00013136,-0.00044627,0.00012271,0.00002926,-0.000 23776,-0.00037227,0.00002167,0.00043211,0.00018576,0.00009379,0.000105 27,0.20031288,0.07118308,-0.11805433,-0.20094048,-0.06733270,0.1190190 5,-0.07709563,-0.00019999,0.00208372,-0.00135450,-0.00471630,-0.001653 13,-0.00047454,0.00025085,0.00114012,-0.00581929,-0.00216521,-0.001291 08,0.01752097,-0.00613915,-0.01228807,-0.00008079,0.00001005,-0.000003 18,0.00042524,-0.00047238,-0.00136539,-0.00259677,-0.00128864,-0.00284 658,0.00000432,0.00052640,0.00008573,-0.02767714,0.02013122,0.03039003 ,-0.00303597,0.00074140,0.00065164,-0.00019212,0.00055438,-0.00050041, 0.00036736,-0.00048478,0.00021727,0.00023203,-0.00118363,-0.00095141,0 .00051514,0.00018042,0.00001561,0.85549642,0.01108521,-0.10206202,-0.0 4144044,0.00255449,-0.00121586,-0.00351468,0.00087989,0.00066830,-0.00 071207,-0.00087795,0.00722332,-0.00852502,-0.00176800,-0.00697217,-0.0 1686724,-0.00001677,0.00000297,0.00011328,0.00036958,-0.00099719,-0.00 062947,0.00145090,-0.00342777,0.00279499,0.00011482,0.00012049,0.00070 844,-0.00045677,0.00562873,0.00647866,-0.00420600,-0.00012451,0.000213 09,-0.00053898,-0.00111514,0.00080995,0.00033208,0.00101777,-0.0002697 6,-0.00111625,0.00357722,0.00434300,-0.00074159,-0.00123138,-0.0002904 9,-0.29143232,0.39699917,0.03484639,-0.03950764,-0.15316528,0.00352463 ,-0.00229085,-0.00012899,0.00140008,0.00135733,-0.00027720,0.00275021, -0.00911010,0.00192836,-0.00744314,-0.01357509,-0.01839973,-0.00056564 ,-0.00015904,0.00043929,-0.00113115,0.00204309,0.00187536,-0.00006646, 0.00169120,-0.00160475,0.00008121,-0.00009868,0.00038657,-0.00212078,0 .00135753,0.00228827,-0.00719708,0.00045284,-0.00014649,-0.00198799,-0 .00069968,0.00084293,0.00162046,0.00102778,-0.00074236,-0.00067152,0.0 0235010,0.00056787,-0.00039554,-0.00162484,-0.00043147,0.06040693,0.11 034692,0.49268147,-0.00096115,0.00239607,-0.00340647,-0.00183637,0.001 12991,0.00002560,-0.00065621,-0.00042146,-0.00020054,-0.00009765,0.000 77487,0.00169763,0.00144205,0.00074834,0.00104800,0.00019379,-0.000010 86,-0.00009064,0.00015159,-0.00011358,-0.00009729,0.00061775,0.0012618 5,0.00031298,-0.00001490,-0.00020750,-0.00024499,0.00715214,-0.0019284 7,-0.00271792,0.00254041,-0.00004725,0.00055113,0.00088042,0.00007145, 0.00008692,-0.00069463,-0.00011323,0.00002144,0.00049689,-0.00127471,- 0.00068641,0.00003783,0.00053510,0.00007603,-0.13030846,0.00068664,-0. 10467183,0.37892409,-0.00702902,0.00993725,-0.01691073,0.00003650,-0.0 0051372,0.00048533,-0.00016757,-0.00004845,0.00033587,-0.00031890,-0.0 0181533,0.00178422,0.00108592,-0.00001985,-0.00205171,0.00003608,-0.00 000498,0.00001421,-0.00012831,0.00025590,0.00000273,-0.00007476,0.0004 2731,-0.00063485,-0.00004194,0.00018480,-0.00002798,0.00064499,-0.0001 0282,0.00012368,0.00044446,0.00025812,-0.00015017,0.00009344,0.0003313 9,-0.00019387,-0.00010629,-0.00020930,0.00001056,0.00021048,-0.0007279 2,-0.00102275,0.00018977,0.00020637,0.00009625,0.01749774,-0.07737683, -0.03579485,-0.14633495,0.19826193,-0.03268040,-0.00942332,-0.02784604 ,-0.00314797,0.00149440,0.00134713,-0.00111548,-0.00078026,0.00031266, -0.00268053,0.00168770,0.00181257,0.00795625,-0.00332348,-0.00546573,0 .00029743,0.00000919,-0.00019504,0.00038413,-0.00052988,-0.00092485,0. 00027842,0.00129383,0.00041734,0.00003530,-0.00014234,-0.00045839,0.00 585385,-0.00145159,0.00042751,0.00361578,-0.00005875,0.00045665,0.0011 0637,0.00046959,-0.00026398,-0.00082089,-0.00044133,0.00025388,0.00069 297,-0.00285858,-0.00122570,0.00022841,0.00094318,0.00013553,-0.077149 45,-0.05688464,-0.23014772,0.19559028,0.02382586,0.33512775,-0.0238728 0,0.03110280,0.01944615,0.00063572,-0.00172529,-0.00090578,-0.00008408 ,0.00022531,-0.00066111,0.00252766,-0.00048542,0.00032423,-0.00626766, -0.00367385,-0.00400185,0.00012441,-0.00005472,0.00016634,-0.00028544, 0.00054556,0.00068840,0.00185747,0.00131229,0.00113256,0.00010931,-0.0 0018709,-0.00008746,0.00115321,0.00327834,0.00383695,-0.00129934,0.000 19372,0.00072012,0.00012115,-0.00043774,0.00056947,-0.00017548,0.00049 409,-0.00027855,-0.00006330,0.00054621,0.00068516,-0.00037479,-0.00029 818,-0.00007720,-0.60033695,0.27043510,0.02039917,-0.07395058,0.026552 77,-0.04824021,0.69723864,0.03086485,0.00004028,-0.01300029,-0.0013642 6,0.00254452,0.00206414,0.00003419,-0.00098546,0.00019555,0.00043117,0 .00016641,0.00156604,0.00138261,-0.00017889,0.00028438,0.00003295,0.00 008298,-0.00018043,-0.00003542,-0.00004420,-0.00019735,0.00057262,-0.0 0074576,-0.00042835,-0.00005698,-0.00007570,-0.00019724,0.00372154,-0. 00506760,-0.00740060,0.00246685,-0.00020984,-0.00059745,-0.00002374,0. 00070094,-0.00054730,0.00013499,-0.00058821,0.00025741,0.00007405,-0.0 0071120,-0.00085089,0.00017590,0.00036664,0.00018996,0.26905284,-0.215 54499,-0.02352203,0.01720936,0.01427284,0.02024432,-0.32547768,0.20153 663,0.02256506,-0.01977698,0.00502018,-0.00148290,0.00184210,0.0012631 6,-0.00035149,-0.00062979,0.00005493,-0.00029623,0.00267450,0.00103156 ,0.00252617,-0.00296292,-0.00234742,0.00020092,0.00005452,-0.00018853, 0.00020039,-0.00049464,-0.00050765,0.00146432,-0.00076782,-0.00103231, -0.00001836,-0.00008341,-0.00019088,0.00554955,-0.00522164,-0.00477525 ,0.00289615,-0.00023853,-0.00019104,0.00059299,0.00028859,-0.00034300, -0.00047666,-0.00035044,0.00025454,0.00023291,-0.00143999,-0.00055147, 0.00014689,0.00057999,0.00011866,0.02087217,-0.02237967,-0.09366673,-0 .05899278,0.02684631,-0.00158942,0.01002169,0.02500709,0.09952365,0.00 615276,-0.00079670,0.00112994,0.00163301,-0.00035014,-0.00046692,0.000 53738,0.00020824,-0.00003061,0.00073515,-0.00035897,-0.00098881,-0.002 39151,0.00056273,0.00115296,-0.00013872,0.00000395,0.00004881,-0.00014 770,0.00014315,0.00024648,-0.00018000,-0.00051822,-0.00007009,-0.00002 374,0.00005645,0.00020860,-0.00391904,0.00088977,-0.00097782,-0.001914 74,-0.00017177,-0.00037300,-0.00057967,-0.00011457,0.00000941,0.000424 31,0.00010093,-0.00004909,-0.00034667,0.00103002,0.00057313,-0.0000899 3,-0.00037797,-0.00008113,-0.03294294,0.00644359,-0.01383040,-0.135429 77,0.06165035,-0.02146705,0.00789217,0.00076321,-0.00127526,0.51492458 ,-0.00538473,0.00143061,-0.00267955,-0.00090301,0.00139561,-0.00022367 ,-0.00030649,-0.00033489,-0.00024610,-0.00061261,0.00067819,0.00038040 ,0.00161475,-0.00085419,-0.00100740,0.00005674,0.00000041,-0.00008478, 0.00012298,-0.00014614,-0.00016923,0.00005560,0.00032293,0.00008809,0. 00011276,-0.00040220,-0.00043125,0.00213069,-0.00268526,0.00079565,0.0 0069885,-0.00042835,0.00023769,0.00033888,-0.00014187,0.00018119,-0.00 023207,0.00003870,0.00004971,0.00029031,-0.00092275,-0.00008090,-0.000 06233,0.00027162,-0.00010700,0.00657334,-0.00287284,0.01846859,0.07258 502,-0.12191799,0.00403640,-0.00801189,0.00604886,-0.00634479,0.084901 71,0.53436114,-0.00002967,-0.00123373,-0.00245166,0.00092809,-0.000390 05,-0.00056941,0.00003388,0.00019771,-0.00000448,0.00027162,-0.0001153 0,-0.00049758,-0.00044077,0.00047358,0.00093152,-0.00002171,-0.0000028 8,0.00006036,-0.00002815,0.00003810,0.00010968,-0.00007094,-0.00006040 ,0.00007020,-0.00002582,0.00001913,0.00020182,-0.00236023,0.00168815,- 0.00633659,-0.00073741,0.00000845,0.00001116,-0.00009918,-0.00013375,0 .00005792,0.00007521,0.00005504,-0.00006829,-0.00010177,0.00051074,0.0 0033405,-0.00007208,-0.00018037,-0.00006965,-0.02147348,0.02245954,-0. 01121461,-0.00864492,-0.00593303,-0.07577997,-0.00197468,-0.00339193,0 .00034960,-0.02946243,0.02785340,0.61091601,0.00076654,-0.00010022,-0. 00004268,-0.00022395,0.00002592,0.00040185,0.00011311,-0.00001661,0.00 003287,0.00001221,0.00010382,-0.00010923,-0.00013403,-0.00045603,-0.00 017673,-0.00001347,0.00000398,-0.00002493,-0.00001256,-0.00001091,-0.0 0001382,-0.00001094,0.00000251,0.00003801,0.00002857,0.00009662,0.0001 0597,-0.00034875,0.00044851,-0.00119815,0.00017355,0.00015663,-0.00011 565,-0.00005596,0.00003590,-0.00007478,0.00002609,-0.00002620,0.000040 33,-0.00004246,-0.00000838,0.00004406,-0.00001205,-0.00000218,-0.00002 573,0.00465554,0.00169817,0.00406533,-0.00327418,0.03450577,0.00628361 ,-0.00136217,-0.00026537,-0.00035077,-0.06850342,-0.06191088,-0.023713 42,0.07016170,0.00210105,-0.00025452,0.00089003,-0.00035510,0.00005933 ,0.00067409,0.00010908,-0.00000696,0.00006562,0.00010371,-0.00004308,- 0.00000026,-0.00036446,0.00027636,0.00025080,-0.00002487,0.00000791,-0 .00002293,-0.00002743,0.00000710,0.00000944,-0.00005036,-0.00010527,-0 .00006247,-0.00000282,0.00011480,0.00011792,-0.00115922,0.00092243,-0. 00100100,0.00016383,0.00015110,-0.00008985,-0.00007832,0.00007868,-0.0 0013448,0.00005778,-0.00008271,0.00005043,-0.00005907,0.00007879,-0.00 003598,0.00002047,-0.00001181,0.00002562,-0.00483357,-0.00048965,-0.00 659636,0.01057251,-0.02201634,0.00043731,0.00196987,-0.00005236,0.0012 2628,-0.05535585,-0.26823489,-0.08248217,0.05160284,0.29486567,-0.0006 6924,0.00008014,-0.00002293,0.00024650,0.00032768,-0.00039554,-0.00004 378,-0.00001522,-0.00005340,0.00004094,-0.00001724,-0.00022119,-0.0000 1494,-0.00012742,-0.00002259,-0.00000620,-0.00000052,0.00001670,0.0000 0248,0.00001305,0.00001685,0.00002178,-0.00006175,0.00009552,0.0000355 0,-0.00023447,-0.00006258,0.00047917,0.00088209,-0.00149271,-0.0002090 9,-0.00008232,0.00004271,0.00000182,-0.00007988,0.00008636,0.00001622, 0.00004689,-0.00000884,-0.00001629,0.00018316,0.00011603,-0.00002386,- 0.00007134,-0.00000225,0.00059795,0.00196978,0.00222887,0.00034373,0.0 0927141,0.00258182,-0.00042731,-0.00002632,-0.00035318,-0.02061370,-0. 08710734,-0.08625583,0.02520801,0.09210513,0.08629174,-0.00185513,-0.0 0014322,-0.00010704,0.00088660,-0.00028592,-0.00052301,-0.00014864,0.0 0012246,0.00007344,-0.00009128,0.00000550,-0.00001877,0.00046770,-0.00 004457,-0.00015222,0.00004745,-0.00000463,0.00005617,0.00001371,-0.000 01134,-0.00001446,0.00005022,0.00007953,0.00005646,-0.00003029,-0.0000 0157,0.00002106,0.00092123,0.00019057,0.00132090,-0.00035962,-0.000147 70,-0.00004688,0.00003645,-0.00003413,0.00004893,-0.00003471,0.0000309 8,-0.00005425,0.00002674,-0.00002983,0.00000305,-0.00000340,0.00001019 ,-0.00000501,0.00046381,-0.00010446,0.00619854,-0.02798700,0.00237962, 0.00194422,-0.00118743,0.00090294,-0.00193476,-0.23809197,-0.08604722, 0.09318226,-0.00160629,-0.00297896,0.00259848,0.26290040,-0.00037393,0 .00021624,0.00033226,0.00032818,-0.00030838,-0.00039723,-0.00004829,0. 00010730,-0.00000233,0.00006090,-0.00020592,-0.00003779,-0.00007341,0. 00019064,0.00005357,0.00000403,-0.00000798,0.00004406,-0.00000746,0.00 003726,0.00003838,0.00000165,-0.00002071,-0.00000805,-0.00003237,-0.00 002780,0.00000214,0.00038531,-0.00004002,0.00125592,-0.00026846,-0.000 11234,0.00010325,-0.00001580,-0.00004509,0.00006828,0.00002548,0.00005 945,-0.00004912,-0.00001530,0.00015895,0.00001824,0.00000601,-0.000056 23,0.00001671,-0.00072609,0.00080761,-0.00551622,0.02891279,0.00590620 ,-0.00538118,0.00157610,-0.00137288,0.00181632,-0.09237786,-0.09514924 ,0.04417361,-0.02381216,-0.00830380,0.01335490,0.08494856,0.09808824,- 0.00118461,0.00011621,0.00020718,-0.00025077,-0.00027344,-0.00032992,- 0.00006008,0.00001315,-0.00003178,-0.00005933,-0.00009147,0.00007997,0 .00033021,-0.00000210,-0.00011082,0.00001161,-0.00000588,0.00000764,0. 00001716,0.00000735,-0.00000679,0.00004839,0.00007618,0.00002110,0.000 00099,0.00001395,0.00000435,-0.00019540,-0.00013784,-0.00225678,0.0002 2296,0.00015684,0.00004487,0.00010509,-0.00001046,0.00004761,-0.000075 47,0.00001281,-0.00002580,0.00003679,0.00002399,-0.00004892,0.00001540 ,-0.00000109,0.00002206,-0.00028848,-0.00040228,0.00291843,-0.01191847 ,-0.00306422,0.00477855,-0.00085145,0.00081538,-0.00109482,0.10126799, 0.04377459,-0.10420074,-0.01146579,-0.00566278,0.00598833,-0.10219055, -0.04864868,0.10742875,-0.00144053,-0.00056422,0.00004196,0.00014788,- 0.00024537,-0.00014430,-0.00011333,0.00005810,0.00004984,-0.00013487,0 .00007874,0.00003865,0.00053200,-0.00003295,-0.00012858,0.00003663,-0. 00000309,0.00002305,0.00002770,-0.00003096,-0.00004312,0.00003713,0.00 008989,0.00003796,-0.00000738,0.00001984,0.00000193,0.00093934,0.00018 561,0.00095816,0.00008625,0.00004453,0.00003321,0.00008537,0.00000984, 0.00001246,-0.00006939,0.00000129,-0.00002253,0.00003532,-0.00007679,- 0.00004057,0.00001285,0.00003446,0.00000854,0.00102446,0.00409896,0.00 122619,-0.01531631,0.00863738,-0.03470229,-0.00226956,-0.00010822,-0.0 0084981,-0.04941904,-0.00501645,-0.00672794,0.00036887,-0.00098350,-0. 00790473,0.00658103,0.00094112,0.02628826,0.05943792,0.00137013,0.0001 1482,0.00008214,-0.00011136,-0.00007650,0.00030924,0.00004711,0.000048 79,0.00002639,0.00008984,-0.00007311,0.00000147,-0.00019797,0.00026548 ,0.00023789,-0.00001054,0.00000100,-0.00000259,-0.00001399,0.00001239, 0.00001903,-0.00002350,-0.00005162,-0.00006125,-0.00001499,0.00007232, 0.00008256,-0.00064884,0.00063300,-0.00056045,0.00005514,0.00007559,-0 .00002417,-0.00004493,0.00001402,-0.00005345,0.00003408,-0.00002565,0. 00001908,-0.00003766,0.00005411,-0.00001939,0.00001460,-0.00000834,0.0 0001057,-0.00234494,-0.00302622,-0.00150880,0.01455875,-0.00523352,0.0 2730862,0.00229109,-0.00009296,0.00060662,-0.00684002,-0.05121808,-0.0 0391831,-0.00190696,0.00321187,-0.03041729,0.00096868,0.00158161,0.013 00085,-0.00690269,0.05384369,0.00067022,0.00000440,0.00001412,-0.00060 456,0.00037146,0.00040189,0.00007114,-0.00012334,-0.00000137,-0.000029 84,0.00013942,0.00014396,-0.00005682,-0.00011681,-0.00003111,-0.000012 55,0.00000749,-0.00005058,0.00000013,-0.00002610,-0.00003471,-0.000003 53,0.00002220,-0.00003640,0.00000775,0.00001389,-0.00001471,-0.0002680 2,-0.00008646,-0.00128491,0.00037887,-0.00001304,-0.00002219,-0.000000 37,0.00004798,-0.00008090,0.00000289,-0.00005633,0.00006688,0.00000543 ,-0.00017594,-0.00009514,0.00002185,0.00006953,0.00001993,0.00260821,0 .00087969,0.00245993,-0.00802473,0.00339825,-0.00339309,-0.00074029,0. 00017189,-0.00029343,-0.01557495,0.00215601,-0.32537645,0.00062849,-0. 00003390,-0.00845948,-0.00101292,-0.00158968,-0.01102666,0.02181542,-0 .00517313,0.34720883,-0.00059175,0.00007583,0.00042497,-0.00119411,0.0 0383509,-0.00044433,-0.00005883,-0.00002572,-0.00024763,0.00000156,-0. 00015797,-0.00007665,0.00014403,0.00006497,0.00004481,-0.00005824,-0.0 0000701,-0.00008308,0.00005065,0.00001993,0.00003284,0.00001252,0.0000 0727,0.00000882,-0.00020616,-0.00008710,0.00014595,-0.00038674,-0.0000 0309,0.00026442,-0.03224111,0.01958103,0.00115606,0.00009579,-0.000247 19,0.00023167,-0.00001685,0.00005134,-0.00005376,0.00005223,0.00013159 ,0.00009519,-0.00002056,-0.00006228,-0.00002836,-0.00048673,0.00002257 ,-0.00030518,0.00042111,-0.00006618,0.00021399,0.00026321,-0.00010859, 0.00004402,-0.00035468,0.00009098,0.00004293,-0.00001851,-0.00004130,0 .00001982,-0.00009034,0.00002179,0.00020928,0.00006835,-0.00000402,-0. 00005702,0.51736914,0.00015762,-0.00002999,-0.00024478,-0.00164054,-0. 00172350,0.00092168,0.00002665,0.00036025,0.00004651,-0.00001497,0.000 14757,-0.00000056,-0.00001747,-0.00004698,0.00000439,-0.00001967,0.000 02655,-0.00012032,0.00001911,-0.00002426,0.00000203,0.00000211,-0.0000 0068,-0.00000090,-0.00031191,0.00038324,0.00004799,0.00055232,-0.00022 671,-0.00056105,0.01774432,-0.00679416,0.00307771,-0.00011563,-0.00021 125,0.00005282,0.00004561,0.00002572,-0.00003363,0.00003605,-0.0001878 5,0.00001909,-0.00000838,0.00001962,-0.00000861,0.00010648,0.00009389, 0.00021649,-0.00015539,0.00003684,-0.00009184,-0.00002440,-0.00003765, -0.00006392,0.00009621,-0.00003007,-0.00000083,0.00008797,0.00006360,- 0.00004932,-0.00004994,-0.00016307,-0.00003925,-0.00002560,0.00002187, 0.00002364,-0.00301719,0.51316251,0.00078889,0.00025095,0.00035135,0.0 0347117,0.00353500,-0.00345551,-0.00047663,-0.00043919,0.00094087,0.00 002464,0.00010907,-0.00030425,-0.00015352,-0.00004317,-0.00005386,-0.0 0007670,-0.00005559,-0.00006548,-0.00017980,-0.00003905,0.00000774,-0. 00002920,-0.00001714,-0.00002446,0.00024461,-0.00010161,0.00058257,-0. 00235693,0.00071821,0.00132215,-0.02749365,0.01594817,0.00685023,-0.00 012348,0.00036502,-0.00047126,0.00012506,-0.00021165,0.00014405,-0.000 08566,-0.00012146,-0.00014707,0.00003894,0.00005162,0.00004069,-0.0000 1687,-0.00040415,-0.00046167,0.00003209,0.00013192,0.00018044,-0.00022 161,0.00027562,0.00020556,-0.00005534,-0.00008044,-0.00006369,0.000056 70,0.00005712,-0.00000860,-0.00004992,-0.00006660,0.00002668,0.0000086 7,0.00000775,0.00002690,0.04636468,0.00974880,0.50348498,-0.00136199,- 0.00022793,0.00000691,-0.00425131,0.00038708,0.00123404,-0.00021848,0. 00006053,-0.00038919,-0.00021509,-0.00027649,0.00009255,0.00037386,0.0 0014716,0.00005109,-0.00011507,-0.00008164,-0.00013043,0.00016944,0.00 002266,0.00002260,0.00005447,0.00001516,-0.00000628,0.00023503,-0.0000 2204,-0.00019145,0.00220229,-0.00080576,-0.00130164,0.00340378,-0.0000 5577,-0.00022514,0.00070360,-0.00026621,0.00035533,-0.00030840,0.00018 226,-0.00010334,0.00028397,0.00028111,0.00010901,-0.00004207,-0.000115 72,-0.00004581,-0.00030724,0.00055206,0.00071279,0.00012113,-0.0001721 7,-0.00031355,0.00044950,-0.00039693,-0.00035373,-0.00008497,0.0000556 5,0.00018727,-0.00010365,-0.00010011,0.00006510,0.00000059,0.00011188, 0.00015226,0.00005378,-0.00001714,-0.00011988,-0.02476622,-0.02834297, 0.01323476,0.47695830,0.00004828,-0.00018614,-0.00022142,-0.00158009,0 .00054688,0.00070049,-0.00012583,0.00051198,-0.00019194,-0.00009067,0. 00017004,0.00011495,0.00002068,-0.00005465,0.00000618,-0.00008422,-0.0 0006199,-0.00014407,0.00007553,-0.00003187,-0.00000853,0.00000464,0.00 002617,-0.00004167,-0.00017288,-0.00005318,0.00008429,0.00032262,-0.00 085114,-0.00060032,0.00143279,-0.00258676,-0.00075924,-0.00003700,-0.0 0062553,0.00017423,0.00017563,0.00017824,-0.00004987,0.00011029,-0.000 27200,-0.00001376,-0.00000797,0.00003543,0.00000438,0.00028784,0.00032 312,0.00060257,-0.00032840,-0.00017058,-0.00032657,-0.00004198,-0.0001 2662,-0.00018611,0.00031341,0.00010682,0.00006987,-0.00014899,-0.00011 117,0.00002730,0.00019985,0.00024134,-0.00024884,-0.00006350,-0.000025 30,0.00001808,-0.02424605,-0.03228944,0.00964995,0.00823137,0.49359712 ,-0.00022679,-0.00007763,-0.00003247,-0.00074898,0.00028827,0.00024075 ,-0.00016333,0.00014555,0.00002603,-0.00009057,0.00000093,0.00003090,0 .00009107,0.00002212,-0.00000139,-0.00005697,-0.00005688,-0.00007169,0 .00003098,-0.00001139,0.00000155,0.00001454,0.00000905,-0.00001642,-0. 00009320,-0.00001205,0.00004242,0.00047908,-0.00034286,-0.00036216,0.0 0005655,-0.00109473,-0.00053978,0.00011079,-0.00019889,0.00000068,0.00 005310,0.00008301,-0.00002075,0.00010110,-0.00002614,-0.00001821,-0.00 000582,-0.00001527,0.00000156,-0.00003575,0.00021051,0.00032791,-0.000 03758,-0.00007629,-0.00016716,0.00010302,-0.00012603,-0.00013790,0.000 01279,0.00004037,0.00005415,-0.00002758,-0.00002790,0.00001320,-0.0000 1178,-0.00000864,0.00010947,0.00003138,0.00000434,-0.00005210,0.012190 64,0.02527546,0.01610667,-0.10460757,-0.06658546,0.59060817,-0.0006051 6,-0.00011690,-0.00002518,-0.00217222,0.00009311,0.00083871,-0.0000478 4,-0.00046540,-0.00007035,-0.00011452,-0.00016204,0.00010529,0.0001548 6,0.00008311,0.00000102,-0.00002527,-0.00000845,-0.00002550,0.00006124 ,0.00001553,-0.00000737,0.00002477,0.00000221,-0.00000290,0.00027159,0 .00008332,-0.00030501,0.00078189,-0.00030462,-0.00073402,0.00202336,0. 00099851,0.00072962,0.00069904,0.00039638,0.00006048,-0.00043301,-0.00 000643,0.00004175,0.00012996,0.00022499,-0.00001111,-0.00000513,-0.000 03688,-0.00000712,0.00009436,0.00026042,0.00059483,-0.00016542,-0.0000 7818,-0.00031401,0.00008350,-0.00013581,-0.00022759,0.00015363,-0.0000 3058,0.00012926,-0.00009174,-0.00007316,0.00003110,0.00006163,0.000197 21,-0.00009467,-0.00003792,-0.00001649,-0.00001574,0.00395096,0.001178 95,-0.00503291,-0.10957968,0.03193213,0.03623098,0.55001611,-0.0006711 1,0.00001801,0.00011546,-0.00115038,-0.00034620,0.00078611,0.00007472, 0.00023981,-0.00023998,-0.00001703,-0.00013135,0.00001149,0.00019607,0 .00005077,0.00003466,-0.00002297,-0.00002721,-0.00001695,0.00006763,0. 00001969,0.00002116,0.00002667,0.00000963,0.00001676,0.00007373,0.0000 6883,-0.00005565,0.00106432,-0.00005136,-0.00028466,0.00198011,0.00071 971,0.00059622,0.00012957,-0.00018249,0.00015675,-0.00008891,0.0001246 8,-0.00009860,0.00006042,0.00011562,0.00007890,-0.00002464,-0.00005262 ,-0.00002726,-0.00046292,0.00020663,-0.00009494,0.00038972,-0.00009847 ,0.00014524,0.00034083,-0.00024100,-0.00004209,-0.00037178,0.00012585, -0.00002051,0.00007072,0.00001876,-0.00001931,-0.00025466,-0.00025144, 0.00043282,0.00011494,0.00004386,-0.00009509,0.00141259,-0.00114230,-0 .00018955,0.03772678,-0.10215147,-0.01514755,-0.00530786,0.49380082,-0 .00003983,0.00001932,0.00002714,0.00025057,-0.00016950,-0.00089200,-0. 00024195,-0.00048363,0.00049414,-0.00007530,-0.00003064,-0.00008475,0. 00002208,0.00003694,-0.00002303,-0.00000626,0.00000689,0.00000787,-0.0 0006127,-0.00000482,-0.00000439,0.00000311,-0.00001100,-0.00000105,0.0 0027536,0.00024166,-0.00012635,-0.00003103,0.00027139,-0.00002848,-0.0 0069011,0.00211577,-0.00097746,0.00045690,0.00064637,-0.00023885,-0.00 034035,-0.00014088,0.00009868,0.00003059,0.00011386,-0.00006841,0.0000 1344,0.00000096,0.00001026,0.00001661,-0.00004164,0.00010079,-0.000036 10,0.00005565,-0.00006447,-0.00001898,0.00003061,-0.00003964,-0.000035 99,-0.00008478,0.00000982,0.00008062,0.00005989,-0.00002376,-0.0000530 6,-0.00013651,0.00008321,0.00002473,0.00002883,-0.00001724,-0.00209442 ,0.00154911,0.00246110,0.04647120,-0.01425159,-0.10700025,0.05437170,- 0.02616305,0.53451152,-0.00145345,0.00044146,0.00081747,0.00091256,-0. 00328019,-0.00795799,-0.00143300,-0.00003281,0.00101547,-0.00003593,-0 .00009662,-0.00095646,0.00044566,0.00010712,0.00003746,0.00009733,0.00 003395,0.00021063,-0.00021110,0.00001117,0.00012465,0.00003652,-0.0000 0052,0.00012892,0.00005873,0.00012637,0.00003237,0.00186769,0.00120065 ,0.00081611,-0.03189485,-0.01445000,-0.01753546,-0.00008523,0.00015625 ,0.00008410,-0.00008114,0.00000434,-0.00025988,-0.00006919,0.00028510, 0.00030376,-0.00005965,-0.00014395,-0.00008464,-0.00137293,-0.00018292 ,-0.00139908,0.00139526,0.00008864,0.00087582,0.00069310,-0.00021049,0 .00031082,-0.00144927,-0.00011768,0.00010542,0.00028323,0.00011798,-0. 00004024,-0.00099167,-0.00033958,0.00130664,0.00032638,0.00007727,-0.0 0020304,0.01724136,0.02044299,0.00536826,-0.01220708,0.00038911,0.0212 3711,-0.08952181,-0.01809455,0.01721166,0.57172236,0.00056164,-0.00053 080,-0.00067774,-0.00309384,0.00186790,0.00591919,0.00116886,0.0005072 5,-0.00134345,0.00000479,0.00000230,0.00091799,-0.00016383,-0.00004889 ,-0.00000034,-0.00006756,-0.00005384,-0.00019228,0.00030383,0.00000956 ,-0.00009379,-0.00000383,0.00003208,-0.00010129,0.00017413,-0.00016108 ,-0.00020107,-0.00086235,-0.00219476,-0.00155567,0.01088971,0.00781296 ,-0.00146251,0.00009686,-0.00057151,0.00021006,0.00010223,0.00019446,0 .00010119,0.00015880,-0.00021910,-0.00016060,0.00002559,0.00007331,0.0 0005253,0.00124052,0.00053562,0.00167597,-0.00121582,-0.00022195,-0.00 102389,-0.00044634,-0.00003912,-0.00045609,0.00111177,-0.00008610,0.00 031603,-0.00043050,-0.00027385,0.00011526,0.00068656,0.00096503,-0.001 30779,-0.00031038,-0.00012206,0.00015982,0.00195109,-0.01791740,-0.010 77632,0.01269274,0.01967889,-0.01860803,-0.00986129,-0.09556827,0.0301 7175,-0.04493872,0.48009413,0.00104516,-0.00038017,-0.00061489,-0.0007 2893,0.00065846,-0.00214884,-0.00104103,-0.00068780,0.00037309,-0.0002 2688,0.00043453,-0.00002955,-0.00028047,-0.00011080,-0.00004156,-0.000 00952,-0.00000972,-0.00005409,-0.00007520,-0.00008039,-0.00003346,-0.0 0003111,0.00001958,-0.00007939,-0.00052755,-0.00033296,-0.00015257,-0. 00100472,-0.00112383,-0.00033813,-0.02493950,-0.01602896,-0.01471253,0 .00037637,-0.00008291,0.00010038,0.00001006,0.00004003,0.00017361,0.00 012814,-0.00033738,-0.00012129,0.00002474,0.00010474,0.00004059,0.0008 3190,0.00019425,0.00081815,-0.00082937,-0.00017364,-0.00049467,-0.0003 9038,0.00008947,-0.00018488,0.00088009,0.00047940,-0.00011351,-0.00018 980,-0.00011312,0.00001782,0.00046094,-0.00031886,-0.00052908,-0.00011 510,-0.00005995,0.00004075,-0.00086187,-0.02031133,-0.00634134,0.01292 767,-0.00513177,-0.01323431,0.02253740,0.04747600,-0.13641329,0.077574 52,-0.02233979,0.54755724,-0.00364678,-0.00113087,-0.00039587,-0.04943 854,0.00829698,-0.02054858,-0.00225929,-0.00130764,0.00168706,-0.00029 516,-0.00074273,-0.00076272,0.00111967,0.00040924,0.00007923,-0.000023 47,-0.00024422,-0.00028970,0.00018774,0.00006515,0.00016913,0.00015356 ,0.00008979,0.00008749,0.00399743,0.00154672,-0.00246926,0.00814845,-0 .00269430,-0.00480269,-0.12060313,0.00710274,-0.02304201,0.00211096,-0 .00028471,0.00133633,-0.00073090,0.00063645,-0.00035230,0.00050474,0.0 0088798,0.00046387,-0.00005365,-0.00031888,-0.00008309,0.00072000,0.00 139266,0.00277862,-0.00092000,-0.00023958,-0.00143734,0.00044748,-0.00 081523,-0.00108992,0.00078268,-0.00019073,0.00031729,-0.00023963,-0.00 017210,0.00018001,0.00034603,0.00043883,-0.00011068,-0.00000752,-0.000 04950,-0.00019494,-0.11237005,0.02703359,0.03614706,-0.00191200,0.0005 8460,0.00129433,-0.00710988,-0.01539573,-0.00372095,-0.09508920,-0.052 50961,-0.00748646,0.49504454,0.00085864,0.00011278,-0.00011674,-0.0022 0845,-0.00408218,-0.01492939,-0.00511202,-0.00079151,0.00309088,-0.000 63991,0.00090014,-0.00166141,-0.00023573,-0.00019429,-0.00011218,0.000 24117,0.00002535,0.00037064,-0.00066532,-0.00018473,0.00006357,-0.0000 6992,-0.00000025,0.00001056,-0.00295161,0.00048092,-0.00219824,0.00013 590,0.00093700,0.00254016,0.02400874,-0.07641715,0.04522840,0.00044909 ,0.00080984,-0.00032443,0.00003162,-0.00010624,0.00001550,-0.00001600, -0.00041438,0.00016898,-0.00002445,0.00007478,-0.00005588,-0.00052703, -0.00034423,-0.00140799,0.00080595,-0.00024496,0.00076697,0.00008192,0 .00014518,0.00048791,-0.00049290,0.00038773,-0.00010025,-0.00029184,-0 .00021281,0.00007051,0.00013560,0.00041579,0.00007703,0.00005498,-0.00 005865,0.00000696,0.03030915,-0.11887519,-0.03519414,0.00099994,0.0080 5859,0.00339187,-0.01444101,-0.01792187,-0.00315420,-0.03259464,-0.138 84049,-0.00768736,0.04687700,0.50925949,-0.00198878,-0.00108271,-0.001 51597,-0.01196940,-0.00647701,0.00814689,0.00072032,0.00148133,-0.0005 1652,-0.00018862,-0.00044454,0.00062562,0.00052213,0.00023407,0.000055 25,0.00010254,-0.00008469,0.00001761,0.00038651,0.00008245,-0.00001295 ,0.00011231,0.00001179,0.00002791,0.00514548,0.00075424,0.00006243,0.0 0852096,-0.00185241,-0.00490151,-0.05392636,0.03656164,-0.12633595,0.0 0050490,-0.00059764,0.00065841,-0.00048644,0.00037294,-0.00024687,0.00 036593,0.00050308,0.00008524,0.00001841,-0.00016656,0.00000084,0.00127 391,0.00114773,0.00295150,-0.00145733,0.00017771,-0.00157753,0.0000224 5,-0.00054740,-0.00105335,0.00100156,-0.00060043,0.00027497,0.00026731 ,0.00018463,-0.00002977,0.00005336,-0.00045643,-0.00025294,-0.00009307 ,0.00004260,-0.00006125,0.02486692,-0.02580997,-0.09451270,-0.00154398 ,-0.00100774,0.00120038,0.00796398,0.01814639,0.01714069,0.00013533,-0 .01259774,-0.08693593,-0.08534373,-0.06325987,0.54358012,0.00009060,0. 00007112,0.00009411,0.00105370,0.00084214,-0.00053436,-0.00007002,-0.0 0004450,0.00009462,0.00001057,0.00005725,-0.00006420,-0.00002678,-0.00 001691,0.00000368,-0.00000538,0.00000477,-0.00000743,-0.00002233,-0.00 001014,0.00000843,-0.00000611,-0.00000153,-0.00000292,-0.00010596,0.00 000186,0.00012362,-0.00049797,0.00012855,0.00027926,-0.00370623,0.0022 2744,0.00184438,-0.00002899,-0.00000571,-0.00002521,0.00002453,-0.0000 1951,0.00001003,-0.00000151,-0.00005254,0.00000653,-0.00000636,0.00000 896,-0.00000527,-0.00011444,-0.00005623,-0.00017563,0.00011131,-0.0000 1623,0.00010643,0.00002435,0.00001832,0.00005718,-0.00008230,0.0000470 9,-0.00000906,-0.00000688,-0.00000556,-0.00000730,-0.00001749,0.000006 08,0.00001428,0.00000376,0.00000199,0.00000667,-0.18057190,0.05519191, -0.11845357,0.00353841,0.00094510,0.00118475,-0.00017278,0.00002205,0. 00002294,0.00048343,0.00013597,-0.00027691,-0.01389545,0.00513957,-0.0 1342976,0.19416421,-0.00014740,-0.00004824,-0.00008122,-0.00098436,-0. 00126454,0.00074977,0.00014238,0.00000922,-0.00017279,0.00000557,-0.00 010095,0.00008972,0.00003460,0.00002152,0.00000034,0.00001381,-0.00001 169,0.00004296,0.00003356,0.00002062,-0.00001010,0.00000703,-0.0000002 9,0.00000661,0.00012381,0.00004279,-0.00017391,0.00052730,-0.00002715, -0.00027779,0.00495069,-0.00127558,-0.00128298,0.00005304,0.00004324,0 .00003522,-0.00004566,0.00002760,-0.00001680,-0.00000881,0.00010448,0. 00000638,0.00000045,-0.00001378,-0.00000126,0.00004770,0.00005139,0.00 010000,-0.00003656,-0.00000408,-0.00005172,0.00001683,-0.00003317,-0.0 0003972,0.00003121,-0.00001378,0.00000882,-0.00000765,-0.00000526,0.00 000432,0.00001465,0.00001057,-0.00000242,0.00000043,-0.00000072,-0.000 00663,0.04624201,-0.07129096,0.03329777,0.00364299,0.00138203,0.003165 52,-0.00025078,-0.00018845,-0.00000677,0.00024530,-0.00016340,0.000901 27,0.01425234,-0.00376597,0.01239418,-0.05206001,0.07939543,-0.0001856 1,-0.00006460,-0.00008222,-0.00108888,-0.00070139,0.00078930,0.0001055 9,0.00011487,-0.00018607,-0.00001267,-0.00004225,0.00008168,0.00004757 ,0.00001417,0.00000477,0.00000932,0.00000517,-0.00000257,0.00004664,0. 00000977,-0.00000486,0.00000919,0.00000385,0.00000386,0.00002121,0.000 03401,-0.00015090,0.00058643,-0.00018926,-0.00035756,0.00507452,-0.002 96306,-0.00032133,0.00005414,-0.00007005,0.00009341,-0.00003765,0.0000 4548,-0.00002980,0.00002827,0.00003611,0.00002396,-0.00000481,-0.00001 524,-0.00000566,0.00004165,0.00010471,0.00017914,-0.00005469,-0.000018 30,-0.00009256,0.00003566,-0.00006151,-0.00007032,0.00004517,-0.000005 94,0.00002418,-0.00001117,-0.00001022,0.00000861,0.00001479,0.00000627 ,-0.00000054,0.00000164,-0.00000298,-0.00001448,-0.11109988,0.04106939 ,-0.14541209,-0.00477629,-0.00375474,-0.00250327,0.00064554,-0.0000602 0,-0.00020532,-0.00021924,-0.00031912,-0.00008541,0.00817492,-0.002787 73,0.01175663,0.12002883,-0.05063893,0.17106791,0.00003644,0.00000577, -0.00000166,0.00005459,-0.00007048,0.00004342,-0.00000243,-0.00000402, -0.00000907,0.00000334,0.00002272,-0.00000719,-0.00000434,-0.00001020, 0.00000133,0.00000721,0.00000902,0.00000320,-0.00000215,-0.00000032,0. 00000046,-0.00000076,0.00000135,0.00000115,0.00001087,-0.00003432,0.00 001762,-0.00004469,0.00001882,0.00002279,-0.00167415,-0.00160714,0.000 21293,0.00005586,0.00001848,0.00004387,-0.00000870,0.00001471,-0.00001 488,-0.00000586,-0.00001744,0.00000017,0.00000061,0.00000531,-0.000000 19,0.00000771,-0.00001138,-0.00002829,-0.00000454,0.00000740,0.0000134 0,-0.00001224,0.00000712,0.00001376,0.00000629,0.00000068,-0.00001331, 0.00000525,0.00000440,-0.00000130,-0.00000154,-0.00001639,0.00000710,0 .00000013,-0.00000019,0.00000279,-0.00024288,0.00011815,-0.00002958,-0 .01408095,0.00956506,-0.01565951,-0.15987575,0.06131845,-0.10413517,0. 01061379,-0.00510645,0.01196980,0.00044500,0.00068307,-0.00078905,-0.0 0009457,-0.00003264,0.00007393,0.18116288,-0.00012277,-0.00003552,-0.0 0002654,-0.00080613,0.00030774,0.00002029,-0.00010015,-0.00006823,-0.0 0003281,-0.00003900,-0.00003622,0.00001931,0.00003890,0.00001777,0.000 00108,-0.00000895,-0.00001716,-0.00000771,0.00001781,0.00000429,-0.000 00149,0.00000657,0.00000141,-0.00000243,0.00021983,0.00003002,-0.00009 595,0.00024676,-0.00011873,-0.00019506,-0.00069968,-0.00023080,-0.0003 6010,0.00018109,0.00000165,0.00004353,-0.00005361,0.00005049,-0.000013 19,0.00003431,0.00004023,-0.00000173,0.00000088,-0.00000892,0.00000045 ,0.00003332,0.00006787,0.00014478,-0.00005615,-0.00000833,-0.00007769, 0.00001487,-0.00003602,-0.00005313,0.00004113,-0.00000988,0.00001717,- 0.00000393,-0.00000438,0.00000610,0.00000988,0.00000750,-0.00000359,0. 00000162,-0.00000196,-0.00001053,-0.00004931,-0.00026557,0.00022155,0. 01300018,-0.00520196,0.01607483,0.05912703,-0.08031367,0.05722098,0.01 179126,-0.00512301,0.01068985,0.00128591,0.00015172,0.00087896,-0.0000 2211,0.00017690,-0.00005037,-0.05574851,0.09028008,0.00018535,0.000019 07,-0.00000620,0.00055840,-0.00027385,0.00012941,0.00008747,0.00010577 ,-0.00002174,0.00003145,0.00004011,0.00000639,-0.00005184,-0.00002175, 0.00000159,-0.00000314,-0.00000730,-0.00000052,-0.00000693,-0.00000465 ,-0.00000068,-0.00000771,0.00000068,-0.00000602,-0.00024182,-0.0000466 6,0.00006634,-0.00023954,0.00002515,0.00019682,-0.00036640,-0.00112299 ,0.00105957,-0.00013258,-0.00009819,-0.00003363,0.00014211,0.00002292, -0.00000059,-0.00002781,-0.00005859,-0.00000493,0.00000036,0.00001312, 0.00000106,-0.00004396,-0.00004407,-0.00017330,0.00007854,-0.00001536, 0.00010794,-0.00000055,0.00001684,0.00006381,-0.00006136,0.00003868,-0 .00002725,-0.00000171,-0.00000349,-0.00000400,0.00000586,0.00001116,-0 .00002830,-0.00000760,-0.00000267,0.00001865,0.00024815,0.00021746,-0. 00022148,0.00973374,-0.00592691,0.00912442,-0.10573230,0.05956461,-0.1 5877431,-0.01790846,0.01371130,-0.01927200,-0.00112506,-0.00017511,-0. 00166997,0.00010846,-0.00008510,-0.00005652,0.11998999,-0.05606302,0.1 7440992,0.00036073,-0.00003312,-0.00007605,0.00063623,0.00015589,-0.00 068318,-0.00019823,-0.00006421,0.00019669,-0.00000408,0.00011088,-0.00 005740,-0.00012323,-0.00004012,-0.00000527,0.00000418,0.00000309,0.000 00078,-0.00004089,-0.00001580,-0.00000064,-0.00001643,-0.00000078,-0.0 0001854,-0.00005822,-0.00002270,0.00001216,-0.00050196,-0.00012162,0.0 0017765,-0.00156645,-0.00226829,-0.00068939,-0.00003129,0.00003341,-0. 00006975,0.00005355,-0.00002058,0.00004449,-0.00001560,-0.00009776,-0. 00001809,0.00000288,0.00002720,0.00000329,0.00000266,-0.00006472,-0.00 022776,0.00010872,-0.00005275,0.00015662,-0.00002109,0.00003905,0.0000 8897,-0.00006629,0.00007853,-0.00003409,-0.00001603,-0.00001333,-0.000 00765,0.00002651,0.00006196,-0.00017321,-0.00004698,-0.00001055,0.0000 5395,-0.00020690,0.00045735,0.00015077,0.00095596,0.00052483,-0.000863 89,0.01030022,-0.00557711,0.01154923,-0.16310839,0.03993158,-0.1219497 2,-0.00928126,0.00313394,-0.01112833,0.00056275,-0.00019771,0.00007182 ,-0.00135316,-0.00194445,0.00246732,0.18940259,-0.00002338,0.00012110, 0.00011294,0.00140228,-0.00047234,-0.00225793,-0.00050821,-0.00023016, 0.00048752,-0.00002970,0.00009541,-0.00028396,0.00002361,-0.00001157,- 0.00000922,0.00002447,0.00001470,0.00004799,-0.00010475,-0.00001919,0. 00002392,-0.00000343,-0.00000684,0.00002134,-0.00016536,0.00000584,0.0 0006586,0.00001195,0.00060564,0.00044305,-0.00635802,-0.00387776,-0.00 231434,0.00000375,0.00015634,-0.00007427,-0.00001745,-0.00006033,-0.00 000581,-0.00002632,-0.00002088,0.00002368,-0.00000473,0.00000229,-0.00 000829,-0.00014619,-0.00010827,-0.00023392,0.00013472,0.00003126,0.000 12296,0.00002007,0.00003735,0.00007467,-0.00010978,-0.00001328,-0.0000 0450,0.00001614,0.00001307,-0.00001521,-0.00006760,-0.00001397,0.00010 217,0.00003292,0.00001713,-0.00001364,0.00043065,0.00039023,-0.0000418 9,0.00035837,-0.00049066,-0.00016926,0.00958827,-0.00337821,0.01503900 ,0.03628299,-0.06630597,0.04131191,-0.01551284,0.00926987,-0.01756889, 0.00006119,-0.00042577,-0.00037110,-0.00172062,-0.00091932,0.00228042, -0.05202789,0.07528910,0.00003138,0.00006277,0.00004502,0.00087303,-0. 00026966,-0.00087583,-0.00014705,-0.00001318,0.00016731,0.00001714,0.0 0005522,-0.00010471,0.00000724,-0.00001410,-0.00000238,0.00001397,0.00 000528,0.00001592,-0.00003590,-0.00000811,0.00000935,-0.00000193,-0.00 000186,0.00001078,-0.00012945,0.00000035,0.00005522,-0.00004533,0.0002 7228,0.00021219,-0.00181934,-0.00170665,0.00080804,-0.00008530,-0.0000 0334,-0.00002876,0.00005094,-0.00001251,-0.00001736,-0.00002489,-0.000 04220,0.00000987,-0.00000112,0.00000641,-0.00000157,-0.00002221,-0.000 05281,-0.00007434,0.00000338,0.00002355,0.00003007,-0.00002326,0.00002 898,0.00003173,-0.00000453,-0.00000361,-0.00001579,-0.00000061,0.00000 079,-0.00000624,0.00005422,-0.00001080,0.00005837,0.00000747,0.0000056 6,0.00000127,-0.00038979,0.00055424,-0.00026966,-0.00240730,0.00145163 ,-0.00062502,-0.01739462,0.00705582,-0.02253813,-0.12775217,0.04529953 ,-0.18154332,-0.00461420,0.00449617,-0.00618484,0.00014021,-0.00051590 ,0.00014837,0.00306408,0.00219465,-0.00308030,0.12857222,-0.04516753,0 .19482661,0.00000614,-0.00000537,0.00009766,0.00466754,0.00364381,-0.0 0379819,0.00009783,-0.00009014,-0.00001170,0.00000179,0.00012530,-0.00 011468,-0.00004451,-0.00002816,0.00000952,0.00003035,0.00003484,0.0000 8068,-0.00003765,-0.00001031,0.00001794,-0.00000839,0.00000386,0.00000 628,-0.00032056,-0.00066606,0.00028344,0.00007967,0.00016818,0.0003655 8,-0.00086632,0.01538407,-0.02910433,-0.00041444,-0.00013042,-0.000042 53,0.00010902,-0.00005416,0.00001086,0.00000339,-0.00003238,0.00003132 ,-0.00000232,-0.00000192,0.00000466,-0.00003377,-0.00005222,-0.0000725 6,-0.00000592,-0.00000850,0.00003171,-0.00002646,0.00004258,0.00002939 ,0.00001253,0.00014571,0.00000613,-0.00005221,-0.00002388,0.00003747,- 0.00004210,0.00005865,0.00014338,0.00000960,-0.00003943,-0.00000858,-0 .00570372,-0.01213933,0.01397125,0.00171664,0.00113937,0.00038937,0.00 058743,-0.00132648,-0.00298710,-0.00795972,-0.00805735,0.01310183,-0.0 9886961,-0.05510339,0.09113295,0.00004748,-0.00023019,-0.00052583,-0.0 0005099,-0.00010656,0.00029400,0.00019631,0.00028090,0.00015790,0.1107 5397,0.00024638,-0.00003824,-0.00027170,-0.00235743,0.00175591,0.00035 596,-0.00002174,-0.00002372,-0.00005582,-0.00005227,0.00005198,0.00015 695,-0.00007972,-0.00001086,-0.00001701,-0.00001819,-0.00000920,-0.000 06860,0.00004249,-0.00001025,-0.00002499,0.00000116,-0.00001514,-0.000 01681,0.00020201,0.00025844,-0.00029006,-0.00013527,-0.00034496,-0.000 54016,0.00210805,-0.00531999,0.01066427,0.00011834,0.00006251,-0.00003 340,-0.00007278,-0.00000360,0.00002498,0.00005997,-0.00007491,-0.00004 405,0.00000863,0.00002595,0.00001674,0.00036932,0.00005691,0.00052906, -0.00047357,0.00007915,-0.00029002,-0.00017570,0.00004571,-0.00014288, 0.00047019,-0.00001180,-0.00002562,0.00011702,0.00010348,-0.00007047,0 .00004558,-0.00040560,-0.00023912,-0.00008624,0.00002235,0.00004434,0. 00656566,0.01175585,-0.01355636,-0.00061920,-0.00187425,-0.00088982,-0 .00052467,-0.00225297,-0.00408823,-0.01469693,-0.01437254,0.02169925,- 0.05051057,-0.11318879,0.09988807,-0.00042478,0.00074973,0.00083152,0. 00017171,0.00015828,0.00004650,0.00046123,0.00107419,-0.00039029,0.055 75457,0.12124258,-0.00009188,0.00012347,0.00024540,0.00547956,0.001576 94,-0.00039519,-0.00009308,-0.00019474,-0.00005092,0.00000072,0.000193 57,-0.00016476,-0.00000420,-0.00002262,0.00001157,0.00003684,0.0000484 4,0.00004613,-0.00004560,-0.00002524,0.00002452,-0.00000784,0.00000984 ,0.00000692,-0.00142123,-0.00080183,0.00037968,-0.00068374,0.00001300, 0.00081686,-0.00479740,0.01329667,-0.02256914,-0.00021515,-0.00027746, 0.00016519,0.00011951,-0.00001722,0.00001042,0.00001944,-0.00011312,0. 00005185,-0.00001177,0.00000924,-0.00000687,-0.00008755,-0.00005979,-0 .00014647,0.00006977,-0.00000952,0.00005609,-0.00001416,0.00004013,0.0 0005993,0.00001714,-0.00002122,-0.00006800,-0.00001840,-0.00002555,0.0 0002222,0.00010878,-0.00001193,-0.00003364,0.00002354,-0.00000983,-0.0 0002604,0.00645482,0.00794020,-0.01095133,-0.00092765,-0.00111750,-0.0 0070241,-0.00026374,-0.00202110,-0.00102542,-0.00490520,-0.00688947,0. 01009104,0.08304009,0.09730632,-0.20288068,0.00020968,-0.00055075,0.00 056232,0.00002201,-0.00013938,0.00020648,0.00052374,0.00071747,0.00078 675,-0.08492141,-0.11028870,0.22419712,0.00019834,0.00000288,-0.000028 09,0.00039141,0.00002075,-0.00009907,-0.00000776,-0.00007226,0.0001142 3,0.00000122,0.00002669,0.00000905,-0.00004573,-0.00001221,-0.00001537 ,0.00000122,-0.00000647,0.00000694,-0.00002391,-0.00000505,-0.00000881 ,-0.00000570,-0.00000202,-0.00000665,-0.00000236,0.00000189,0.00000992 ,-0.00029417,0.00003939,0.00007261,-0.00048608,-0.00001813,-0.00019383 ,-0.00001788,0.00009206,-0.00009673,0.00002235,-0.00003034,0.00003453, -0.00001948,-0.00002613,-0.00004408,0.00001055,0.00001787,0.00001300,0 .00011570,-0.00004158,0.00004246,-0.00010172,0.00001864,-0.00004449,-0 .00008653,0.00005311,0.00000427,0.00008619,-0.00002118,-0.00000503,-0. 00000231,0.00000437,-0.00000284,0.00002719,0.00001408,-0.00006189,-0.0 0001872,-0.00000191,0.00001664,0.00028824,-0.00238831,-0.00199899,-0.0 8466463,-0.03411295,0.08637286,-0.00729685,-0.00686524,0.01807452,0.00 000254,0.00320891,-0.00085829,0.00066166,0.00013503,0.00004237,-0.0002 7399,-0.00014937,0.00013368,0.00047044,-0.00031669,-0.00015052,0.00003 334,-0.00016128,0.00016160,-0.00016419,-0.00003746,-0.00002462,0.10170 328,-0.00002385,0.00002564,0.00003209,0.00015036,-0.00011326,-0.000068 90,0.00001739,-0.00004040,0.00002175,0.00001138,-0.00003514,-0.0000123 7,0.00000624,0.00001007,-0.00000034,0.00000640,-0.00000129,0.00002174, -0.00000770,0.00000650,0.00000123,0.00000055,-0.00000307,0.00000534,0. 00004032,0.00000375,-0.00001679,-0.00000452,0.00011717,0.00006797,-0.0 0011148,0.00031010,0.00005464,0.00000224,0.00005801,-0.00002052,-0.000 01334,-0.00001084,-0.00000301,-0.00001702,0.00004253,-0.00000048,0.000 00149,-0.00000623,0.00000013,-0.00005775,-0.00003434,-0.00008739,0.000 06102,0.00001822,0.00005218,0.00001947,0.00000588,0.00002465,-0.000061 20,-0.00000895,-0.00001080,0.00002352,0.00001522,-0.00000495,-0.000036 29,-0.00004180,0.00005473,0.00001311,0.00000540,-0.00000564,-0.0018027 6,-0.00267423,-0.00412096,-0.02841702,-0.08470206,0.07351637,0.0099739 5,0.00959099,-0.01938211,0.00043154,-0.00389780,-0.00013048,-0.0000277 8,-0.00101905,0.00013467,0.00010430,0.00004777,0.00005920,-0.00077116, 0.00082858,0.00050423,-0.00006837,0.00015516,-0.00013196,-0.00014657,0 .00021473,0.00012529,0.03995133,0.10388958,-0.00007922,0.00000857,0.00 002069,-0.00009128,-0.00004246,0.00001725,0.00001207,0.00002826,-0.000 04320,0.00000523,-0.00001786,-0.00000844,0.00001807,0.00000571,0.00000 712,0.00000141,0.00000164,0.00000436,0.00000729,0.00000379,0.00000437, 0.00000203,0.00000012,0.00000414,0.00001313,-0.00000072,-0.00000468,0. 00010879,0.00002189,-0.00000015,0.00015433,0.00009789,0.00007706,-0.00 000038,-0.00002948,0.00003472,-0.00000750,0.00001241,-0.00001728,0.000 00060,0.00001781,0.00001915,-0.00000429,-0.00000774,-0.00000580,-0.000 07175,0.00000551,-0.00005973,0.00006987,-0.00000540,0.00004596,0.00004 382,-0.00002139,0.00001124,-0.00006360,0.00001061,-0.00000275,0.000009 43,0.00000270,-0.00000224,-0.00002019,-0.00001715,0.00003586,0.0000105 0,0.00000316,-0.00000587,-0.00125243,-0.00234925,0.00114010,0.08381013 ,0.08377487,-0.23388657,0.00757898,0.00631749,-0.01143927,0.00021140,- 0.00245146,0.00131671,-0.00027207,-0.00041407,-0.00004089,-0.00020255, -0.00025002,0.00006317,-0.00004119,-0.00044308,0.00097039,-0.00014318, 0.00005271,0.00016349,-0.00002519,0.00010023,0.00003613,-0.08040166,-0 .08908367,0.25512140,0.00106694,0.00016134,-0.00007791,0.00313121,-0.0 0104480,-0.00044478,0.00020642,-0.00015118,0.00039026,0.00015147,0.000 16433,-0.00003031,-0.00028452,-0.00008832,-0.00004998,0.00009130,0.000 06668,0.00011061,-0.00013947,-0.00001139,-0.00002620,-0.00003827,-0.00 002042,0.00000637,-0.00013312,0.00014445,-0.00000431,-0.00152392,0.000 69355,0.00079024,0.00016668,-0.00052411,0.00012881,-0.00042326,0.00042 858,-0.00038747,0.00013940,-0.00019543,0.00011206,-0.00021963,-0.00015 018,-0.00013488,0.00004223,0.00008480,0.00004643,0.00029651,-0.0004369 4,-0.00043559,-0.00017216,0.00019540,0.00016477,-0.00037008,0.00032354 ,0.00023312,0.00011997,-0.00013095,-0.00013481,0.00012443,0.00011859,- 0.00005882,-0.00003274,-0.00013823,-0.00010152,-0.00004598,0.00001961, 0.00009157,-0.08029766,-0.02522236,0.04478455,-0.07955441,-0.05385902, -0.00639165,0.00667764,0.00470021,-0.00182321,-0.00174288,-0.00489014, -0.00152856,-0.01473542,-0.01705597,0.02874302,0.01248317,0.00437496,- 0.00665151,0.00152881,-0.00067267,0.00011957,-0.00020021,0.00009724,0. 00057073,-0.00377580,0.00454130,0.00331763,-0.00966991,-0.02294858,-0. 00392861,0.21581221,0.00017098,0.00009987,0.00012722,0.00100238,-0.000 47317,-0.00108555,0.00005898,-0.00064753,0.00025055,0.00007897,-0.0002 6186,-0.00005572,-0.00005781,0.00006547,-0.00003140,0.00006731,0.00000 396,0.00017524,-0.00008614,0.00004438,-0.00001106,-0.00000833,-0.00002 475,0.00002728,0.00044399,-0.00005919,-0.00015995,-0.00037231,0.000751 55,0.00049303,-0.00187311,0.00324134,-0.00057980,0.00007877,0.00068798 ,-0.00024980,-0.00012581,-0.00016716,0.00008052,-0.00015318,0.00034202 ,-0.00005486,0.00003096,-0.00002239,0.00001853,-0.00000614,-0.00034326 ,-0.00043007,0.00009863,0.00017468,0.00019488,-0.00010891,0.00019199,0 .00016043,-0.00010301,-0.00014561,-0.00006557,0.00008353,0.00007497,-0 .00000439,-0.00006846,-0.00008489,0.00005701,0.00001238,0.00000302,0.0 0001638,-0.02254987,-0.10166566,0.04696796,-0.03612490,-0.16985846,-0. 03303732,-0.02464930,-0.02726295,-0.01086243,-0.00509634,-0.00167701,0 .00261689,0.00254712,0.00683812,-0.00708927,-0.01019510,-0.00912169,0. 02094572,-0.00043821,0.00087148,0.00067079,-0.00001646,-0.00023919,-0. 00058975,0.00239080,-0.00101817,-0.00130981,-0.01594730,-0.02477883,-0 .00537944,0.15088185,0.34538240,-0.00051259,0.00002293,0.00012232,-0.0 0103145,0.00012031,0.00025882,0.00014667,0.00007645,-0.00048727,0.0000 3899,-0.00005950,-0.00000843,0.00007447,0.00001527,0.00004882,0.000055 82,0.00005726,0.00004095,0.00006716,0.00002066,0.00002187,0.00000622,0 .00000739,0.00002543,-0.00003918,-0.00019180,-0.00006132,0.00044147,-0 .00011122,0.00007097,0.00025897,-0.00119685,0.00347386,-0.00002496,-0. 00021210,0.00033143,-0.00004352,0.00008091,-0.00008259,0.00001864,0.00 008912,0.00016353,-0.00003577,-0.00004336,-0.00004551,-0.00031452,0.00 006039,-0.00028798,0.00033657,-0.00010243,0.00021588,0.00021247,-0.000 10998,0.00005670,-0.00023787,0.00013809,0.00000886,-0.00007257,-0.0000 6899,0.00002243,0.00000860,0.00009576,0.00005275,0.00002480,-0.0000127 6,-0.00001793,0.02956916,0.02008622,-0.16903557,0.00244927,-0.01735691 ,-0.10623636,-0.01093334,-0.01881984,-0.00210954,-0.00103467,0.0046466 2,0.00183030,0.01707316,0.01592820,-0.03046354,0.01710026,0.02082167,- 0.02926981,0.00127637,-0.00059848,0.00029546,0.00012350,-0.00000176,0. 00000567,0.00332730,-0.00447479,-0.00135956,0.01286173,0.02401077,0.01 053039,-0.03803259,-0.01476398,0.32544224,0.00135372,0.00014254,-0.000 09425,0.00329464,-0.00011886,-0.00101348,0.00017258,0.00006914,0.00028 484,0.00017881,0.00030327,-0.00002541,-0.00035943,-0.00015896,-0.00005 329,0.00008892,0.00005073,0.00008997,-0.00013481,-0.00002821,-0.000029 28,-0.00005076,-0.00000472,-0.00000842,-0.00015983,-0.00000465,0.00017 741,-0.00200990,0.00045705,0.00101187,-0.00332366,-0.00042486,-0.00009 016,-0.00066829,0.00005887,-0.00028132,0.00036474,-0.00010467,0.000085 85,-0.00024731,-0.00034229,-0.00011868,0.00004332,0.00012549,0.0000510 9,0.00046326,-0.00042921,-0.00043726,-0.00028802,0.00011961,0.00015063 ,-0.00048655,0.00035598,0.00027056,0.00024603,-0.00003714,-0.00016421, 0.00004053,0.00005825,-0.00004587,0.00009573,-0.00002689,-0.00024365,- 0.00007401,0.00000489,0.00011991,0.00536247,0.00448773,-0.00922521,-0. 11644457,0.04750973,-0.05659376,-0.03431915,0.01243828,-0.02361434,0.0 0251034,-0.00068907,-0.00279228,0.00119154,-0.00066361,0.00104205,-0.0 0245257,-0.00054932,0.00153359,-0.00343988,0.00481023,0.00419717,-0.00 137851,0.00002165,0.00049974,-0.00076321,0.00018014,0.00025130,-0.0045 5110,0.00443644,-0.00812289,-0.04442092,-0.02593816,-0.02943663,0.4266 8883,-0.00030937,0.00001071,0.00007766,-0.00035846,-0.00009546,0.00003 667,-0.00001397,-0.00021974,0.00001503,-0.00002404,-0.00013903,-0.0000 1859,0.00007200,0.00006043,0.00000632,-0.00000028,0.00000175,0.0000211 9,0.00000689,0.00001709,0.00000580,0.00001010,-0.00000898,0.00001181,0 .00010007,0.00000867,-0.00007783,0.00032353,0.00013405,-0.00008084,0.0 0001277,0.00093021,0.00018122,0.00019495,0.00021829,-0.00000933,-0.000 15075,-0.00004374,0.00000906,0.00002923,0.00018332,0.00001907,-0.00000 392,-0.00004251,-0.00000986,-0.00014107,-0.00000405,-0.00002518,0.0001 1179,0.00003542,0.00002188,0.00009779,-0.00002634,-0.00002080,-0.00010 363,-0.00004000,0.00003146,0.00002513,0.00001471,0.00000955,-0.0000567 8,-0.00003974,0.00008936,0.00002396,-0.00000171,-0.00002801,-0.0002019 1,0.00087249,-0.00071578,0.02818731,-0.07549106,0.02593962,0.02098794, -0.00861370,0.01421110,-0.00151072,-0.00082897,0.00111315,0.00012130,- 0.00131872,-0.00090515,0.00037627,0.00031078,-0.00124918,0.00271636,-0 .00253126,-0.00280240,0.00032408,0.00015851,-0.00028672,0.00015395,0.0 0026340,0.00009398,0.01543038,0.00011125,0.01304623,-0.02357158,0.0116 4981,-0.01861128,-0.12008107,0.16691132,0.00006838,0.00005407,0.000037 12,0.00047533,-0.00018603,-0.00015387,0.00009452,-0.00000610,-0.000063 41,0.00005813,0.00000061,-0.00003591,-0.00003990,-0.00001204,0.0000116 9,0.00003289,0.00003261,0.00003815,-0.00001013,0.00000665,0.00000630,- 0.00000731,-0.00000452,0.00001238,0.00000593,0.00000034,0.00000028,-0. 00016597,0.00019597,0.00024070,-0.00003206,0.00033074,0.00043877,-0.00 010497,0.00002771,0.00003484,0.00000800,-0.00002145,-0.00001194,-0.000 05101,0.00001144,0.00004062,-0.00000463,0.00000006,-0.00001062,-0.0000 8873,-0.00011329,-0.00029339,0.00012785,0.00003115,0.00017668,0.000005 39,0.00004276,0.00010231,-0.00009988,0.00001102,-0.00004332,0.00002899 ,0.00001859,-0.00001191,-0.00002064,-0.00003271,-0.00001061,-0.0000069 0,0.00000040,0.00002586,0.00410005,0.00364594,-0.00509480,-0.02236283, 0.01838023,-0.14778435,0.00475352,-0.00196970,0.00948159,-0.00082177,0 .00047649,-0.00101688,-0.00040918,-0.00131323,-0.00002751,0.00001916,- 0.00128640,0.00210120,0.00257394,-0.00266457,-0.00041678,0.00104950,-0 .00041656,0.00082513,-0.00033088,0.00026304,0.00027876,-0.03069850,0.0 1121830,-0.02654282,-0.03578196,-0.01549922,-0.01067369,0.02282150,0.0 1059143,0.30057479,0.00092411,0.00007238,-0.00008944,0.00210287,-0.000 16084,-0.00058959,0.00008386,0.00026206,0.00021047,0.00010498,0.000220 58,-0.00002171,-0.00023280,-0.00010980,-0.00003088,0.00002666,0.000008 12,0.00001816,-0.00008252,-0.00002629,-0.00001738,-0.00003355,-0.00000 163,-0.00001474,-0.00021873,0.00002415,0.00017144,-0.00125456,0.000188 45,0.00062546,-0.00180001,-0.00111550,0.00007522,-0.00053301,-0.000123 62,-0.00020368,0.00034089,-0.00003900,0.00003891,-0.00014355,-0.000277 47,-0.00008033,0.00002622,0.00008023,0.00003217,0.00027967,-0.00025485 ,-0.00028959,-0.00016864,0.00006703,0.00010961,-0.00029392,0.00021505, 0.00017356,0.00014851,-0.00000837,-0.00011262,0.00003226,0.00003902,-0 .00002871,0.00006285,-0.00002090,-0.00015718,-0.00005242,-0.00000131,0 .00008160,-0.00174672,0.00061182,0.00137355,0.00064749,0.00299011,0.00 129086,-0.12241831,-0.08118538,-0.03523346,-0.01632840,-0.02654550,-0. 00875689,-0.00163515,-0.00055453,0.00561800,-0.00021405,-0.00008359,-0 .00004584,-0.01480285,-0.02870914,-0.01375595,0.00104855,0.00093854,0. 00020431,-0.00089427,-0.00166297,-0.00067679,0.00087455,0.00068047,-0. 00064940,0.00251967,0.00390041,0.00114773,0.00396375,0.00391739,0.0025 5343,0.43001793,0.00072900,0.00008750,-0.00001317,0.00221326,-0.000324 79,-0.00096618,0.00004494,-0.00012893,0.00034580,0.00008847,0.00008166 ,-0.00007918,-0.00020860,-0.00004521,-0.00003411,0.00004189,0.00003912 ,0.00005939,-0.00010552,-0.00001140,-0.00001298,-0.00003039,-0.0000193 1,0.00000104,-0.00007866,0.00002419,0.00011525,-0.00113648,0.00049894, 0.00066855,-0.00260583,-0.00030293,-0.00042021,-0.00034331,0.00028715, -0.00027562,0.00014226,-0.00018869,0.00009016,-0.00013434,-0.00006270, -0.00006945,0.00002576,0.00003973,0.00002444,0.00022183,-0.00037999,-0 .00033597,-0.00013491,0.00018441,0.00010046,-0.00027772,0.00028740,0.0 0016980,0.00012911,-0.00011767,-0.00005858,0.00006227,0.00007237,-0.00 002038,0.00003101,-0.00005404,-0.00012851,-0.00004100,-0.00000731,0.00 006311,0.00092465,0.00276743,-0.00243467,-0.02106557,-0.03009310,-0.00 892177,-0.05261827,-0.15620545,-0.06336360,-0.01749181,-0.02354458,-0. 00697268,0.00006793,0.00032732,0.00451715,-0.00022070,-0.00014774,0.00 034523,-0.00975039,0.00050986,-0.00869994,0.00131045,0.00136753,-0.001 62625,-0.00068357,-0.00092080,-0.00041813,0.00054943,0.00198391,-0.000 38555,0.00253530,-0.00951230,-0.00490286,0.00180527,-0.00161456,-0.001 41559,0.18555097,0.24968335,0.00002631,0.00003260,0.00002967,0.0002196 2,-0.00009723,0.00008684,0.00011732,0.00018805,-0.00017419,0.00006047, -0.00000168,-0.00001451,-0.00002336,-0.00001395,0.00001958,0.00001572, 0.00000912,0.00002130,0.00001184,0.00000784,0.00000902,-0.00000479,-0. 00000028,0.00000839,-0.00007948,-0.00006447,0.00004824,-0.00004877,0.0 0005744,0.00017766,-0.00011121,-0.00050962,0.00063192,-0.00020974,-0.0 0021938,0.00010173,0.00012806,0.00004652,-0.00005564,-0.00004241,-0.00 001880,0.00005226,-0.00000819,-0.00000646,-0.00001180,-0.00013050,-0.0 0006624,-0.00029136,0.00015798,0.00001153,0.00018257,0.00004587,0.0000 0618,0.00009448,-0.00011602,0.00003457,-0.00002984,0.00001229,0.000001 53,0.00000010,-0.00000808,-0.00000621,-0.00002391,-0.00000560,-0.00001 114,0.00002011,0.00173523,0.00096612,-0.00268853,-0.01767969,-0.015246 06,-0.00678732,-0.00441625,-0.03912437,-0.10962351,0.01543780,0.020102 73,0.01221602,0.00224559,0.00191415,-0.00553838,-0.00013204,-0.0001899 4,0.00032297,-0.01495497,-0.02484952,-0.00532521,-0.00057916,-0.001316 10,0.00300606,0.00057446,0.00126524,0.00066236,-0.00092587,0.00142249, 0.00137740,0.00201304,-0.00773088,-0.00094752,0.00117866,0.00090930,0. 00206198,-0.19162410,0.04349402,0.31973360,-0.00030527,-0.00001534,0.0 0004448,-0.00050670,-0.00004540,0.00015530,-0.00002268,-0.00011541,-0. 00001682,-0.00003564,-0.00008914,-0.00000628,0.00007480,0.00004508,0.0 0000863,-0.00001075,-0.00000031,-0.00000523,0.00001887,0.00000897,0.00 000652,0.00001053,-0.00000325,0.00000588,0.00003985,0.00001056,-0.0000 5297,0.00039007,0.00000487,-0.00016712,0.00054341,0.00036046,0.0000647 8,0.00017013,0.00011062,0.00002029,-0.00012228,-0.00002399,0.00000220, 0.00004785,0.00011569,0.00002185,-0.00000878,-0.00003203,-0.00001121,- 0.00011984,0.00005390,0.00006150,0.00008020,0.00000018,-0.00002099,0.0 0010545,-0.00005537,-0.00005085,-0.00007101,-0.00001357,0.00004179,0.0 0000342,-0.00000129,0.00000803,-0.00003483,-0.00001274,0.00007139,0.00 002001,0.00000077,-0.00002890,0.00005484,-0.00027918,0.00037957,0.0066 8695,-0.00025442,0.00065382,-0.01813922,-0.00522553,0.01190323,-0.0009 2887,-0.00035384,-0.00148860,0.00014094,-0.00015731,0.00016230,0.00013 758,0.00003450,-0.00008949,-0.00026711,-0.00001712,0.00055745,0.000091 68,0.00002120,-0.00006778,0.00006887,0.00007167,-0.00006762,0.00052274 ,-0.00069366,-0.00044817,-0.00122511,0.00194493,0.00010419,-0.00230549 ,0.00025230,-0.00074459,-0.27610607,-0.08587994,0.20777140,0.28918012, -0.00005446,-0.00000025,0.00000279,-0.00010826,0.00002662,-0.00000412, -0.00002753,0.00007209,-0.00000981,-0.00000939,0.00001599,-0.00000672, 0.00002108,-0.00000412,0.00000563,-0.00000722,-0.00000874,-0.00001049, 0.00000749,-0.00000188,0.00000367,0.00000255,0.00000372,-0.00000144,0. 00000784,0.00001346,0.00000913,0.00010826,-0.00003798,-0.00004004,0.00 018804,0.00000629,-0.00006732,0.00001636,-0.00007161,0.00002612,0.0000 0225,0.00003462,-0.00002258,0.00001168,-0.00002582,0.00000801,-0.00000 383,0.00000135,-0.00000304,-0.00005837,0.00004387,-0.00000427,0.000044 40,-0.00002395,0.00002129,0.00004459,-0.00004212,-0.00000548,-0.000042 25,0.00002134,-0.00000276,0.00000444,-0.00000341,-0.00000326,-0.000010 99,-0.00000198,0.00002129,0.00000426,0.00000307,-0.00000199,-0.0007889 1,-0.00019849,0.00119843,-0.00300141,-0.00299511,-0.00005503,-0.028984 78,-0.01382689,0.02303059,-0.00341233,-0.00626832,-0.00392519,-0.00101 527,-0.00037450,0.00196226,-0.00001723,-0.00000493,-0.00010977,0.00037 903,0.00051102,-0.00007131,0.00017864,0.00016342,-0.00018110,-0.000196 60,-0.00054507,-0.00025509,0.00063251,0.00001378,-0.00088688,0.0012618 6,0.00300095,0.00000053,-0.00039184,0.00175731,0.00046391,-0.05746087, -0.03915073,0.01744772,0.08900716,0.05946750,0.00000781,0.00000288,0.0 0000509,0.00009454,-0.00004151,0.00002030,0.00000516,-0.00003144,0.000 03120,-0.00000290,-0.00000611,0.00000337,-0.00000038,0.00000389,-0.000 00490,-0.00000051,-0.00000002,0.00000070,-0.00000546,-0.00000041,-0.00 000189,0.00000020,-0.00000128,-0.00000002,-0.00002726,0.00000567,-0.00 000164,-0.00002478,0.00002436,0.00000497,-0.00001572,-0.00002890,0.000 07434,-0.00000012,0.00004638,-0.00003495,-0.00000296,-0.00002013,0.000 01410,0.00000073,0.00001023,-0.00001182,0.00000190,-0.00000040,0.00000 300,0.00001043,-0.00000517,0.00002468,-0.00001395,0.00000696,-0.000020 33,-0.00000752,0.00000769,-0.00000907,0.00000615,-0.00001153,0.0000101 2,0.00000220,0.00000290,-0.00000029,-0.00000372,-0.00000349,0.00000733 ,0.00000203,0.00000126,-0.00000386,0.00007374,0.00017663,0.00016718,-0 .00087162,-0.00290858,0.00441742,-0.01752008,-0.00690388,0.00772815,-0 .00009790,-0.00066650,-0.00127643,0.00004048,-0.00023843,0.00024123,0. 00002281,0.00000749,-0.00001451,-0.00147188,-0.00143567,-0.00103778,0. 00007943,-0.00012858,0.00017672,-0.00004958,-0.00008317,-0.00003266,0. 00032039,0.00048070,-0.00109269,0.00032657,0.00004827,-0.00091573,-0.0 0038905,-0.00050703,-0.00113790,0.23733026,0.04922717,-0.21174089,-0.2 1701330,-0.03775090,0.20766661,0.00271541,-0.00109588,-0.00169925,-0.0 0227230,0.00214885,0.00362681,0.00032759,-0.00045128,-0.00014667,-0.00 010497,0.00056825,0.00077684,-0.00085171,-0.00021849,0.00002825,-0.000 05777,-0.00000258,-0.00024317,0.00004372,-0.00010135,-0.00015310,-0.00 009256,-0.00000058,-0.00022105,-0.00010504,-0.00017095,-0.00022193,-0. 00537008,-0.00230369,-0.00145218,0.00478658,-0.00334179,-0.00258500,0. 00019913,0.00015264,-0.00027478,-0.00000591,-0.00013680,0.00036025,0.0 0010595,-0.00066878,-0.00044836,0.00009211,0.00026153,0.00013033,0.002 34102,0.00008789,0.00196959,-0.00224186,0.00010209,-0.00145381,-0.0012 4937,0.00049611,-0.00038001,0.00225043,-0.00052936,0.00081755,-0.00063 632,-0.00032281,0.00016489,-0.00114355,0.00040681,-0.00097797,-0.00091 097,-0.00036379,0.00054042,-0.00007667,-0.00189184,-0.00002450,-0.0007 5323,-0.00835252,0.00270916,-0.02013852,0.02038532,0.01794175,-0.14793 273,0.07811221,0.04940508,0.00153026,0.00322810,-0.00161094,0.00027500 ,-0.00042300,-0.00028226,0.00185598,-0.00110021,-0.00030437,-0.0246466 9,0.02566270,0.01673770,0.00159415,0.00100030,-0.00063974,-0.00140333, 0.00178009,0.00096330,0.00141948,0.00221999,-0.00038910,-0.00186100,0. 00102536,0.00071083,0.00095370,-0.00052384,-0.00104945,0.00075013,0.00 080291,-0.00005869,0.51160662,0.00038132,-0.00003749,-0.00031771,0.002 54984,-0.00001061,-0.00067186,0.00001619,-0.00049214,0.00060576,0.0000 6362,-0.00003849,-0.00017486,-0.00032573,0.00002133,0.00003605,0.00003 752,0.00006367,0.00006789,-0.00013040,0.00000168,0.00000131,-0.0000465 3,-0.00008121,0.00000009,0.00005476,0.00015028,0.00014296,-0.00250073, 0.00153458,0.00051246,-0.00057430,0.00240388,0.00163994,-0.00005849,0. 00068115,-0.00032152,-0.00020370,-0.00035670,0.00001158,-0.00011032,0. 00015055,-0.00004811,0.00001828,-0.00000506,0.00000836,-0.00021375,-0. 00069806,-0.00049372,-0.00041218,0.00071344,0.00013189,-0.00020542,0.0 0040138,0.00016813,0.00016856,0.00032474,0.00037096,0.00034153,0.00024 531,-0.00014828,-0.00045277,-0.00221932,0.00046107,-0.00021608,-0.0000 7380,0.00015272,-0.00935131,-0.00702337,-0.00064344,-0.00342349,-0.002 43623,0.00031504,0.00093717,0.00432866,-0.00313706,0.05286108,-0.12623 986,-0.05928453,0.03132331,-0.03305123,-0.02426440,-0.00049866,0.00040 037,0.00022712,-0.00028599,0.00081747,-0.00144908,0.01198494,-0.008912 78,-0.00690917,0.00154945,0.00366256,0.00127557,0.00014940,0.00031529, 0.00005039,0.00225991,0.00266552,-0.00128539,0.00096714,0.00058456,0.0 0029738,-0.00028858,0.00348451,0.00105123,0.00013984,0.00075521,0.0003 2717,-0.12949157,0.17996720,0.00009907,0.00001235,0.00017253,0.0034812 8,-0.00064078,-0.00159232,0.00006698,0.00021919,0.00011365,0.00018591, -0.00016019,-0.00037621,-0.00014438,0.00004899,0.00019083,0.00004148,0 .00001479,0.00014027,-0.00006631,0.00003846,0.00008227,-0.00002730,-0. 00002431,0.00001181,-0.00022249,-0.00002262,0.00018355,-0.00082627,0.0 0163939,0.00206411,0.00043076,-0.00180398,0.00132037,-0.00035138,-0.00 008399,0.00005671,0.00019836,0.00003360,-0.00013482,-0.00012866,0.0002 2334,0.00021601,-0.00004799,-0.00009330,-0.00007556,-0.00208449,-0.000 47862,-0.00288288,0.00259710,-0.00009788,0.00189835,0.00099336,-0.0002 2403,0.00076857,-0.00197253,0.00027938,-0.00023856,0.00061860,0.000351 26,-0.00018095,0.00022822,0.00063794,-0.00044148,0.00054450,0.00022285 ,-0.00026826,-0.00366067,-0.00204301,-0.00013991,0.00130643,0.00897449 ,-0.00468986,0.02809081,-0.02620880,-0.01922126,0.01293539,-0.03836091 ,-0.11844504,0.01180785,-0.01827452,-0.01059521,0.00019165,-0.00017034 ,0.00010314,-0.00153057,-0.00161623,0.00361938,-0.01007910,0.01113512, 0.01352567,-0.00113028,0.00003185,0.00081047,0.00138121,-0.00172248,-0 .00101019,-0.00042774,-0.00080406,0.00097162,0.00198920,-0.00105851,0. 00058785,-0.00021877,0.00098476,0.00207810,-0.00056135,-0.00046741,0.0 0028607,0.14898522,0.08612057,0.31753841,-0.00418824,0.00123117,0.0014 8253,0.00481495,-0.00278031,-0.00346280,-0.00033570,0.00046018,0.00018 530,0.00003713,-0.00048197,-0.00071840,0.00132991,0.00026091,-0.000074 24,0.00009430,0.00000664,0.00027069,-0.00003954,0.00007961,0.00011738, 0.00012578,-0.00005548,0.00031945,-0.00027838,0.00034199,0.00049430,0. 00089448,0.00138209,-0.00000224,-0.00215245,-0.00174685,0.00020677,-0. 00011715,-0.00009617,0.00025047,-0.00019790,0.00016109,-0.00054158,-0. 00007832,0.00060978,0.00035150,-0.00006705,-0.00021905,-0.00008588,-0. 00057586,0.00028322,0.00088587,-0.00020304,0.00027899,-0.00059357,0.00 027657,-0.00029370,-0.00038456,0.00021809,-0.00034288,0.00032842,-0.00 002622,-0.00001815,0.00002942,0.00074787,-0.00020733,0.00020870,0.0001 3166,0.00006352,-0.00017746,-0.00107024,-0.00041369,-0.00057753,-0.000 03917,0.00159057,0.00012204,-0.00043805,-0.00117124,-0.00123251,-0.028 87169,0.00705602,-0.01564610,0.00312974,-0.00107508,-0.00091654,-0.000 09192,0.00005121,0.00013414,-0.00018553,-0.00024518,0.00098448,-0.0010 7314,0.00160036,0.00314927,-0.00005476,0.00025205,0.00007597,0.0001948 7,-0.00023799,-0.00015545,-0.00006950,-0.00052933,0.00000746,0.0008524 2,-0.00053259,-0.00006541,0.00066775,0.00017314,0.00012078,-0.00025411 ,-0.00005582,0.00004407,-0.32211346,0.04076807,-0.19353804,0.34892505, -0.00235348,0.00088887,0.00124940,-0.00333844,-0.00287527,-0.00156700, -0.00018593,0.00066666,-0.00053765,-0.00004336,-0.00032081,-0.00020693 ,0.00112417,0.00013315,-0.00008213,0.00003028,-0.00008692,0.00009926,0 .00011120,0.00005289,0.00006448,0.00013699,0.00007630,0.00017633,0.000 22713,0.00000857,-0.00010254,0.00277093,-0.00218581,-0.00133090,-0.000 69311,0.00244362,0.00148275,0.00004544,-0.00071554,0.00049442,0.000184 22,0.00053431,-0.00015716,0.00003927,0.00025257,0.00024171,-0.00004762 ,-0.00012587,-0.00005553,-0.00017760,0.00089032,0.00064149,0.00019549, -0.00053766,-0.00010587,0.00045168,-0.00059543,-0.00028451,-0.00058484 ,0.00025990,-0.00018162,-0.00010050,-0.00016874,0.00009168,0.00007199, 0.00011983,0.00093466,0.00024079,0.00005836,-0.00019120,0.00092746,0.0 0058122,-0.00050835,0.00060183,0.00099983,0.00086363,-0.00135649,0.000 99701,-0.00091624,0.02791775,-0.00674487,0.01645955,0.00386709,-0.0014 7435,0.00200733,-0.00016258,0.00016356,0.00011026,0.00010726,0.0004215 6,0.00019336,0.00416538,-0.00371497,-0.00307815,-0.00038179,-0.0004429 4,-0.00003586,-0.00004549,-0.00010389,-0.00003175,-0.00085572,-0.00087 875,0.00030811,0.00008424,-0.00033078,-0.00034050,0.00011276,-0.000792 10,0.00019192,-0.00017229,0.00005250,0.00003161,0.01347593,-0.02086229 ,-0.01591997,-0.04601542,0.03313639,-0.00043640,0.00011635,-0.00045195 ,-0.00472879,-0.00074258,0.00145628,-0.00000397,-0.00066350,-0.0000678 0,-0.00012585,0.00002190,0.00023355,0.00005177,0.00001539,-0.00006694, -0.00002481,0.00003307,-0.00011771,0.00005345,-0.00000282,-0.00005174, 0.00000152,-0.00005205,0.00001013,0.00044822,0.00009149,-0.00032853,0. 00016326,-0.00171919,-0.00239015,0.00138503,0.00318522,0.00062508,0.00 057667,0.00043252,0.00007012,-0.00070022,-0.00004614,-0.00007937,0.000 10470,0.00000754,-0.00011530,0.00002482,0.00003612,0.00003671,0.001570 14,0.00041156,0.00184717,-0.00124218,-0.00030422,-0.00099975,-0.000548 14,0.00007621,-0.00048102,0.00139575,0.00010812,0.00000953,-0.00026260 ,-0.00014039,0.00008484,-0.00020036,0.00066837,-0.00149563,-0.00043438 ,-0.00018074,0.00021779,-0.00058835,-0.00002824,-0.00020545,0.00030700 ,0.00003930,-0.00060833,0.00234246,-0.00127689,0.00191500,0.02092666,- 0.00313008,0.01000317,0.00225692,-0.00299751,0.00116795,-0.00012968,0. 00013102,0.00012627,-0.00023137,0.00028609,-0.00094619,0.00150341,-0.0 0191206,-0.00021305,-0.00011654,0.00049642,-0.00023687,0.00010980,-0.0 0008762,-0.00007352,-0.00005607,0.00019587,-0.00009321,-0.00033838,0.0 0021571,-0.00007154,-0.00064982,-0.00004630,-0.00040863,0.00012433,-0. 00002465,-0.00003170,-0.23113983,0.00696809,-0.18657003,0.20849147,-0. 00007138,0.17854706,-0.00106308,-0.00021402,-0.00000793,0.00060262,0.0 0699898,0.00020908,-0.00105527,0.00105138,-0.00038863,-0.00045333,0.00 069914,-0.00027891,0.00020451,-0.00006414,0.00015234,-0.00034793,0.000 16550,-0.00092972,0.00020560,-0.00016835,0.00008682,0.00002651,0.00003 430,-0.00006115,-0.00226738,0.00023002,0.00165173,0.00075803,-0.002512 34,-0.00091591,-0.00423535,-0.00375106,-0.00334873,0.00029449,-0.00160 651,0.00080837,0.00005214,0.00022802,-0.00008690,0.00076427,-0.0006144 5,0.00042809,-0.00009211,-0.00011231,-0.00014897,-0.00018347,0.0007816 7,0.00107334,-0.00018350,-0.00032027,-0.00050185,0.00034797,-0.0004213 6,-0.00042949,0.00026468,0.00028954,0.00018504,-0.00015824,-0.00013158 ,0.00004961,0.00012774,0.00011216,-0.00008643,-0.00002262,-0.00004038, -0.00007385,-0.09358848,-0.02250937,-0.01723992,-0.00261218,-0.0029291 5,0.00034070,0.00054028,-0.00072522,-0.00023787,-0.00512731,-0.0005444 7,0.00223551,0.02216133,0.01942531,0.00674512,-0.01123190,-0.02172478, -0.01257952,0.00002990,0.00021034,-0.00010587,0.00001876,-0.00011452,- 0.00003558,-0.00144116,0.00023128,0.00234863,-0.00006791,-0.00010592,- 0.00005709,-0.01081781,-0.01263204,0.00219444,0.00111821,0.00057472,0. 00102857,-0.00041928,0.00052227,0.00043611,0.00005994,-0.00030820,0.00 000228,-0.00112744,0.00337131,0.00190473,0.00094593,0.00025196,0.00025 699,0.72105565,0.00119877,0.00016249,0.00001859,0.00736780,0.00266046, -0.00265937,-0.00049093,0.00042833,0.00065272,-0.00007725,0.00104956,- 0.00024220,-0.00032350,-0.00028018,-0.00002211,0.00006317,0.00014520,- 0.00019841,-0.00014778,-0.00016723,0.00001524,-0.00004722,0.00002154,- 0.00005533,-0.00123363,0.00026471,0.00101927,-0.00268158,-0.00032361,0 .00104565,-0.00975599,0.00116910,-0.00058744,-0.00053641,-0.00051057,- 0.00016357,0.00035126,-0.00007752,0.00009438,0.00011001,-0.00106679,-0 .00011205,-0.00000224,0.00017623,0.00003830,0.00029277,-0.00005976,0.0 0019253,-0.00040174,-0.00002701,-0.00018096,-0.00033584,0.00017493,0.0 0002715,0.00035928,0.00007366,-0.00002837,-0.00000084,0.00001803,-0.00 004020,0.00007609,-0.00003180,-0.00018007,-0.00005550,0.00000546,0.000 05466,-0.03213046,-0.15038767,-0.02578054,-0.00291403,-0.00373058,-0.0 0116737,-0.00005360,-0.00124058,0.00013418,0.00075322,-0.00155618,-0.0 0033996,0.00456662,-0.02379588,-0.01677635,0.00054138,0.01186153,0.001 65458,0.00005260,0.00007284,-0.00006250,-0.00037508,0.00006098,-0.0003 3645,-0.00094230,0.00071735,0.00159235,0.00056757,0.00088564,-0.000019 12,-0.01012191,-0.01414411,0.00071191,0.00457269,0.00078381,0.00024316 ,0.00064729,0.00151582,0.00037019,-0.00035591,-0.00034742,0.00001861,- 0.00121860,0.00181798,0.00098044,0.00052524,-0.00025113,-0.00015729,0. 25104234,0.57547392,0.00181690,0.00017294,-0.00008471,0.00306115,-0.00 289824,-0.00005723,0.00034704,0.00011455,0.00127369,0.00019314,-0.0000 3870,0.00013202,-0.00027561,-0.00008146,-0.00017167,0.00000049,-0.0000 9303,0.00034269,-0.00025050,0.00003177,-0.00008169,-0.00003877,-0.0000 1615,-0.00004829,0.00127363,-0.00005577,-0.00084509,-0.00248465,0.0016 9144,0.00098209,-0.00289628,0.00347384,-0.00048342,-0.00051633,0.00068 482,-0.00104310,0.00025840,-0.00025690,0.00017908,-0.00051626,-0.00017 224,-0.00068312,0.00013598,0.00019271,0.00020125,0.00056741,-0.0005188 4,-0.00019915,-0.00041496,0.00026426,-0.00004530,-0.00056945,0.0004243 4,0.00019019,0.00023388,-0.00032262,-0.00012372,0.00014091,0.00013283, -0.00004921,-0.00002495,-0.00010097,-0.00008729,-0.00003217,0.00003695 ,0.00007741,-0.03136417,-0.04587753,-0.08978642,-0.00138584,0.00058941 ,-0.00935738,-0.00012372,-0.00066784,0.00033859,0.00172512,-0.00086452 ,-0.00136239,-0.00514200,-0.01677473,-0.00762080,-0.00984783,-0.018228 27,-0.00893590,0.00002480,-0.00001961,-0.00000248,0.00012228,0.0003348 2,0.00011644,0.00090680,-0.00048915,-0.00153744,0.00155349,0.00227485, 0.00057074,0.02142933,0.03280118,0.00689967,0.00275095,-0.00108030,0.0 0101943,0.00080625,0.00092158,0.00009130,-0.00035065,-0.00012549,-0.00 002843,0.00002967,0.00043656,0.00023988,-0.00002410,-0.00060078,-0.000 10150,-0.26994139,0.05664377,0.53579498,0.00035025,0.00006051,-0.00000 350,-0.00052939,-0.00186519,0.00018366,0.00028245,-0.00023095,0.000225 04,0.00011355,-0.00032945,0.00008426,-0.00005129,0.00005198,-0.0000509 1,0.00000817,-0.00004764,0.00017118,-0.00006473,0.00006573,-0.00003410 ,-0.00000669,-0.00001783,0.00001413,0.00067291,-0.00016497,-0.00041658 ,-0.00026909,0.00073799,0.00025525,0.00111611,0.00090409,0.00034748,-0 .00008436,0.00049664,-0.00029659,-0.00000144,-0.00009323,0.00004514,-0 .00024563,0.00031158,-0.00016741,0.00005698,0.00001105,0.00005523,0.00 013100,-0.00027686,-0.00031126,-0.00000070,0.00012834,0.00013149,-0.00 015834,0.00016194,0.00013576,-0.00004278,-0.00013289,-0.00006989,0.000 05940,0.00005141,-0.00001548,-0.00003239,-0.00003693,0.00000872,0.0000 0103,0.00001456,0.00003026,0.01100533,-0.00749469,-0.00497063,0.000197 21,0.00065599,-0.00039135,-0.00032428,0.00003983,0.00012227,0.00055833 ,-0.00007511,-0.00035995,-0.00325273,-0.00264663,-0.00068187,-0.000013 96,0.00140154,0.00044530,0.00003194,-0.00005354,0.00001346,0.00001388, 0.00004428,0.00002286,0.00038273,-0.00031758,-0.00075424,0.00011509,0. 00009387,0.00002168,0.00096881,-0.00212568,-0.00175997,0.00041413,-0.0 0031059,-0.00016224,0.00031496,-0.00005984,-0.00013840,-0.00009219,0.0 0011536,-0.00000522,0.00035673,-0.00030821,-0.00031827,-0.00020832,-0. 00016265,-0.00002805,-0.13363294,0.00849546,0.07138719,0.26479719,-0.0 0118223,-0.00009887,0.00010184,-0.00283113,0.00023122,0.00093615,-0.00 004031,-0.00009946,-0.00052856,-0.00010793,-0.00047173,-0.00001237,0.0 0026808,0.00017390,0.00007232,-0.00009549,-0.00005769,-0.00007949,0.00 014075,0.00005024,0.00002746,0.00003586,-0.00001062,0.00002507,-0.0000 7295,0.00000776,-0.00007188,0.00173946,-0.00045071,-0.00068881,0.00300 049,-0.00008074,0.00074911,0.00044394,-0.00009080,0.00036412,-0.000225 77,0.00010465,-0.00009567,0.00020857,0.00057151,0.00029337,-0.00004282 ,-0.00018407,-0.00010643,-0.00040865,0.00021221,-0.00001485,0.00035973 ,-0.00008387,0.00010062,0.00037992,-0.00023091,-0.00008560,-0.00027116 ,0.00009080,0.00006686,-0.00004299,-0.00005126,0.00003591,-0.00004494, 0.00003410,0.00013902,0.00004158,-0.00001640,-0.00005936,0.01384713,-0 .01595544,-0.03323633,0.00337577,0.00199405,0.00076191,0.00000751,0.00 071623,-0.00037744,0.00254425,0.00107914,0.00030901,-0.00788094,-0.003 18244,-0.00155162,0.00041651,-0.00198247,-0.00055446,-0.00004763,-0.00 003641,0.00005355,0.00005867,0.00013070,0.00005120,0.00003409,0.000315 74,0.00021720,-0.00035603,-0.00036082,0.00004881,-0.00181372,-0.005957 28,-0.00201498,-0.00277392,0.00006848,-0.00033422,-0.00069447,-0.00108 967,-0.00015613,0.00030303,0.00014366,-0.00001088,0.00052919,-0.002372 24,-0.00104818,-0.00040557,0.00036297,-0.00001173,0.02038476,-0.141309 53,-0.08516366,0.05936028,0.35580649,-0.00151768,-0.00012566,0.0001156 7,-0.00190825,0.00216573,0.00015315,-0.00026712,-0.00007344,-0.0009772 3,-0.00016594,-0.00008101,-0.00011104,0.00025271,0.00009973,0.00013835 ,-0.00005360,0.00004543,-0.00023135,0.00020334,-0.00001330,0.00006497, 0.00003396,0.00000788,0.00003572,-0.00095537,0.00008664,0.00064081,0.0 0198316,-0.00128328,-0.00077419,0.00200881,-0.00097186,0.00098371,0.00 044387,-0.00052343,0.00079076,-0.00021946,0.00019572,-0.00014462,0.000 41500,0.00024449,0.00054613,-0.00010607,-0.00017825,-0.00016783,-0.000 49296,0.00039490,0.00013561,0.00036267,-0.00018247,0.00004862,0.000472 01,-0.00033664,-0.00014945,-0.00023014,0.00021769,0.00010010,-0.000087 01,-0.00009193,0.00004255,-0.00000911,0.00005708,0.00011029,0.00003597 ,-0.00002812,-0.00007060,0.01172673,-0.01526208,-0.01876744,0.00201715 ,0.00077242,0.00123106,0.00023982,0.00055216,-0.00048640,0.00179723,0. 00104758,0.00048535,-0.00494896,-0.00023068,-0.00051237,0.00086985,-0. 00053745,0.00083039,-0.00002390,-0.00002651,0.00004444,0.00000687,0.00 003140,0.00002651,-0.00025168,0.00031401,0.00073917,-0.00048786,-0.000 50739,0.00000594,-0.00243805,-0.00259820,0.00193411,-0.00192725,0.0001 8343,0.00008911,-0.00075525,-0.00081394,0.00007399,0.00026029,0.000034 67,-0.00003107,0.00014666,-0.00189118,-0.00063139,-0.00018298,0.000494 23,-0.00001131,0.08200897,-0.07351413,-0.20258218,-0.12645442,0.175502 47,0.34544347,0.00109028,0.00016543,-0.00003162,-0.00278846,-0.0048857 9,0.00101274,0.00093846,-0.00072547,0.00039102,0.00041271,-0.00075829, 0.00026829,-0.00015970,0.00005308,-0.00014555,0.00012643,-0.00014843,0 .00072597,-0.00016702,0.00016272,-0.00008035,-0.00002527,-0.00002820,0 .00003433,0.00129782,0.00108853,-0.00167538,-0.00071643,0.00259857,0.0 0081888,0.00427161,0.00228424,0.00168591,-0.00022392,0.00138660,-0.000 82265,-0.00003605,-0.00021348,0.00009374,-0.00074179,0.00063446,-0.000 40450,0.00006887,0.00011183,0.00011042,0.00013236,-0.00066788,-0.00101 083,0.00021199,0.00022457,0.00050344,-0.00027701,0.00035200,0.00039723 ,-0.00023619,-0.00016050,-0.00017269,0.00009731,0.00009374,-0.00005252 ,-0.00008193,-0.00006971,0.00003304,0.00000867,0.00003471,0.00008002,- 0.01610692,-0.02042199,0.01419701,0.00188215,0.00242835,0.00347306,-0. 00079996,0.00058292,0.00032118,0.00021199,0.00053014,-0.00034732,-0.00 647223,0.00066106,0.00070458,0.00161581,0.00070126,0.00076299,0.000013 47,-0.00014589,0.00006498,0.00016297,0.00010366,0.00016185,0.00091891, -0.00055277,-0.00127476,-0.00042562,-0.00085564,-0.00023617,-0.0031711 3,-0.00890696,-0.00384352,-0.00133526,-0.00032478,-0.00094767,0.000457 74,-0.00060246,-0.00049965,-0.00000882,0.00037234,0.00002521,0.0011360 2,-0.00071375,-0.00069114,-0.00059049,-0.00039858,-0.00009482,-0.49015 404,-0.23184703,0.21187084,-0.04126206,0.00254550,0.06980684,0.5535246 5,-0.00112083,-0.00011669,0.00009094,-0.00210882,-0.00071434,0.0006478 2,-0.00004758,-0.00035802,-0.00036330,-0.00009989,-0.00078506,0.000097 26,0.00025088,0.00027841,0.00003105,-0.00005718,-0.00008034,0.00008242 ,0.00007978,0.00013425,-0.00001597,0.00004027,-0.00002733,0.00003712,0 .00078597,-0.00186965,-0.00008304,0.00165364,-0.00059858,-0.00072532,0 .00311577,-0.00067287,-0.00038266,0.00040314,0.00013720,0.00026166,-0. 00020536,0.00005765,-0.00005822,-0.00003130,0.00089017,-0.00002026,0.0 0006761,-0.00018598,0.00002101,-0.00012027,0.00004222,0.00005511,0.000 14651,0.00005581,-0.00000906,0.00016994,-0.00009363,-0.00007258,-0.000 15729,-0.00012496,0.00003258,0.00000704,-0.00000540,0.00004798,-0.0000 4646,0.00002916,0.00012270,0.00003553,-0.00000939,-0.00004901,-0.03269 100,-0.00495061,0.00925627,0.00179869,0.00176216,0.00313404,-0.0002568 4,0.00063866,-0.00016673,-0.00011475,0.00097109,0.00118565,-0.00243524 ,0.00184647,0.00168333,-0.00119258,-0.00382101,-0.00137276,-0.00001292 ,-0.00003072,0.00002042,0.00005797,0.00001311,0.00008433,-0.00041989,- 0.00169050,0.00018199,-0.00055991,-0.00086871,-0.00015188,-0.00587553, -0.00812407,-0.00166379,-0.00216145,-0.00002321,-0.00057047,-0.0003914 2,-0.00095838,-0.00025338,0.00022392,0.00021075,0.00000604,0.00066867, -0.00092717,-0.00065089,-0.00028981,0.00016608,0.00005723,-0.22800293, -0.22713575,0.09654213,0.00389800,0.03149919,-0.00206106,0.26011412,0. 21385146,-0.00075213,-0.00003612,0.00008748,-0.00016657,0.00137658,-0. 00048476,-0.00012998,-0.00053457,-0.00070200,-0.00001625,-0.00007270,- 0.00011487,0.00006387,0.00002880,0.00008255,0.00008600,-0.00002859,0.0 0015196,0.00008037,0.00000928,0.00004091,0.00000513,0.00000797,0.00003 709,-0.00046144,-0.00040498,0.00001827,0.00091700,-0.00061838,-0.00014 228,-0.00011888,-0.00029805,0.00095024,0.00020334,-0.00015665,0.000535 19,-0.00010994,0.00013636,-0.00009593,0.00010842,0.00013776,0.00042035 ,-0.00012744,-0.00002842,-0.00013260,-0.00035358,0.00015780,-0.0002093 6,0.00032658,-0.00017293,0.00020610,0.00026971,-0.00016587,0.00001802, -0.00017517,0.00029664,0.00003278,-0.00009719,-0.00008174,0.00000181,0 .00001898,0.00005322,0.00002368,0.00001176,-0.00002176,-0.00001742,0.0 0580804,-0.00095311,0.01503788,0.00055925,-0.00024989,0.00137396,0.000 16947,-0.00006498,-0.00049716,-0.00004964,0.00017510,0.00139401,0.0005 0870,-0.00110250,-0.00356532,0.00064604,0.00237604,0.00084821,-0.00001 577,0.00000937,0.00004148,-0.00002022,0.00002809,-0.00005492,-0.001512 74,-0.00030842,0.00203095,-0.00028880,-0.00031908,-0.00009274,-0.00305 150,-0.00335651,-0.00028210,-0.00066375,0.00037055,-0.00004897,-0.0004 9777,-0.00027325,0.00020765,0.00012505,-0.00008843,-0.00001739,-0.0000 9539,-0.00034349,0.00002156,0.00001050,0.00025001,-0.00003857,0.215725 26,0.10119795,-0.20131226,0.07021892,-0.00073980,-0.03856858,-0.288741 59,-0.10656153,0.22103251,0.00030175,0.00000031,-0.00004802,0.00070851 ,-0.00000950,-0.00000045,-0.00006414,0.00033421,0.00028631,-0.00001924 ,0.00025087,0.00001246,-0.00003337,-0.00006391,-0.00002036,0.00000834, 0.00006830,-0.00005220,-0.00003062,-0.00003391,-0.00000357,-0.00000322 ,0.00000801,-0.00002644,0.00007090,-0.00000953,0.00001618,-0.00045074, 0.00004131,0.00002944,-0.00086507,0.00004135,-0.00025027,-0.00011089,- 0.00017079,-0.00012139,0.00007181,-0.00001646,0.00002177,0.00000509,-0 .00031285,-0.00018297,0.00002444,0.00004381,0.00004851,0.00007943,0.00 005159,0.00019978,-0.00012916,-0.00000104,-0.00012954,-0.00004842,0.00 000269,-0.00005577,0.00009267,-0.00003720,0.00001533,0.00000570,0.0000 0643,-0.00000027,0.00000992,0.00000009,-0.00002158,-0.00000761,0.00000 342,-0.00000190,0.00039083,-0.00076653,0.00545877,-0.00027743,-0.00043 484,-0.00012437,0.00002232,-0.00012219,0.00007495,-0.00023173,-0.00012 618,-0.00016393,0.00119405,0.00024051,0.00042077,0.00008249,0.00068449 ,0.00024663,-0.00000414,0.00002553,-0.00001308,-0.00004007,-0.00004746 ,-0.00003557,0.00001054,-0.00007526,-0.00008780,0.00004162,0.00005190, -0.00000076,-0.00001639,-0.00004352,-0.00042483,0.00024869,0.00011214, 0.00005673,0.00003572,0.00017232,0.00001708,-0.00001065,-0.00004943,0. 00000489,-0.00020422,0.00034023,0.00018380,0.00011010,-0.00001199,0.00 000588,0.01564492,0.01502324,-0.00038671,-0.10217612,-0.05527602,-0.01 474935,-0.00676352,0.00247398,0.00220333,0.59299387,0.00075431,0.00007 545,-0.00005834,0.00138985,-0.00066416,-0.00048534,0.00017389,-0.00002 480,0.00022868,0.00012654,0.00027610,0.00003911,-0.00018009,-0.0001187 7,-0.00004709,0.00011466,0.00005037,0.00011577,-0.00008630,-0.00002074 ,-0.00001824,-0.00002451,0.00000910,-0.00000427,0.00026493,-0.00003743 ,-0.00012820,-0.00102242,0.00046932,0.00050050,-0.00117618,0.00046375, 0.00013889,-0.00030525,0.00015015,-0.00022320,0.00012248,-0.00006569,0 .00005095,-0.00018466,-0.00034098,-0.00016631,0.00001639,0.00013310,0. 00006182,0.00021314,-0.00016891,-0.00011881,-0.00015399,0.00005432,0.0 0001339,-0.00022246,0.00014901,0.00009405,0.00010865,-0.00004557,-0.00 005231,0.00003090,0.00003296,-0.00002839,0.00001429,-0.00002656,-0.000 06555,-0.00001808,0.00001380,0.00003918,-0.00131278,0.00296310,-0.0005 1991,-0.00177950,-0.00136041,-0.00085110,0.00007231,-0.00030501,0.0001 1876,-0.00026728,-0.00034088,-0.00038283,0.00095735,0.00013611,-0.0002 2169,-0.00068787,-0.00050322,-0.00055525,0.00002443,-0.00000971,0.0000 0049,-0.00001115,0.00000188,0.00000327,0.00002428,-0.00012314,-0.00019 757,0.00015035,0.00019457,0.00000500,0.00124618,0.00263393,0.00034296, 0.00132095,0.00003285,0.00042913,0.00028185,0.00061006,0.00016806,-0.0 0014471,-0.00012549,0.00000059,-0.00025559,0.00067039,0.00040497,0.000 12903,-0.00017170,-0.00004645,0.01056929,-0.03154958,-0.03742390,-0.03 803703,-0.15584555,-0.03719499,-0.01110303,-0.00320301,0.01367474,-0.0 5821950,0.48153775,0.00037540,0.00002604,-0.00003688,0.00064438,-0.000 40154,-0.00011011,0.00005268,0.00008279,0.00021340,0.00004125,0.000132 13,0.00004416,-0.00006923,-0.00004542,-0.00003431,0.00005012,0.0000320 5,0.00004329,-0.00004983,-0.00000852,-0.00001459,-0.00000734,0.0000018 3,-0.00000920,0.00017318,-0.00004768,-0.00007932,-0.00051328,0.0002320 5,0.00016728,-0.00067163,0.00036755,0.00003998,-0.00014566,0.00004465, -0.00016455,0.00006680,-0.00003969,0.00003249,-0.00008136,-0.00017102, -0.00017531,0.00003445,0.00004443,0.00005855,0.00013553,-0.00006157,0. 00005504,-0.00012518,0.00004215,-0.00006787,-0.00011646,0.00007034,0.0 0000638,0.00007913,-0.00006795,-0.00000948,0.00002010,0.00002124,-0.00 000393,0.00000166,-0.00001083,-0.00002012,-0.00000653,0.00000521,0.000 00836,0.00603252,-0.00242561,0.00023588,-0.00128658,-0.00090574,-0.000 17132,0.00019062,-0.00006269,0.00003491,0.00035445,-0.00010922,-0.0003 0107,-0.00056218,-0.00115488,-0.00033262,-0.00011434,0.00085710,0.0001 0698,-0.00000465,0.00000629,-0.00000243,-0.00003774,-0.00001565,-0.000 03359,0.00002978,-0.00004794,-0.00013053,0.00007515,0.00011476,-0.0000 1786,0.00055280,0.00184951,0.00045879,0.00081157,0.00011250,0.00017451 ,0.00007866,0.00036945,0.00011823,-0.00006436,-0.00009408,0.00001385,- 0.00016497,0.00008278,0.00007949,0.00004317,-0.00004275,-0.00002213,-0 .00435783,-0.04180620,-0.03024468,-0.00096930,-0.02201969,-0.08404580, -0.00950781,0.00046318,0.00260601,-0.04020211,-0.04470926,0.60153598,- 0.00004987,-0.00000288,0.00000220,-0.00010689,0.00009657,-0.00002272,0 .00001155,-0.00004692,-0.00008324,0.00000799,0.00003594,-0.00001055,0. 00000031,-0.00001106,0.00000813,0.00000788,-0.00001116,-0.00000368,0.0 0001143,-0.00000775,0.00000492,-0.00000043,0.00000343,0.00000413,-0.00 003270,0.00001005,0.00002076,0.00008073,-0.00004646,-0.00000869,0.0000 9281,-0.00005196,0.00003144,0.00001481,-0.00000571,0.00004751,-0.00001 236,0.00001157,-0.00000758,0.00001186,-0.00004278,0.00005259,-0.000018 70,0.00001596,-0.00001118,-0.00002325,0.00001830,-0.00000510,0.0000190 1,-0.00001127,0.00000848,0.00001980,-0.00001509,-0.00000206,-0.0000111 6,0.00001692,0.00000452,-0.00000392,-0.00000472,0.00000017,-0.00000016 ,0.00000112,0.00000406,0.00000188,-0.00000111,-0.00000252,-0.00021681, 0.00011723,-0.00004649,0.00025245,0.00012995,0.00010703,-0.00002378,0. 00002499,-0.00001698,0.00003085,0.00003496,0.00004956,-0.00007994,0.00 007414,-0.00004459,0.00000550,-0.00008089,-0.00002608,-0.00000237,-0.0 0000001,0.00000109,0.00000293,0.00000348,0.00000014,-0.00000129,0.0000 0873,0.00003160,-0.00002383,-0.00002630,-0.00000232,-0.00018999,-0.000 31880,-0.00006061,-0.00019575,0.00002408,-0.00005341,-0.00003337,-0.00 006468,-0.00001803,0.00001973,0.00000953,0.00000041,0.00001500,-0.0000 6060,-0.00002712,-0.00000863,0.00001709,-0.00000017,0.00046247,0.00175 226,0.00147815,-0.00040874,-0.01624796,0.00711278,0.00020522,-0.000966 16,-0.00074485,-0.05336277,0.01055371,-0.00936948,0.05047748,-0.000088 75,-0.00001004,0.00000658,-0.00019862,0.00002192,0.00008804,-0.0000172 3,0.00001034,-0.00001039,-0.00001676,-0.00004932,0.00000207,0.00002507 ,0.00001927,0.00000309,-0.00001609,-0.00000360,-0.00001497,0.00000903, 0.00000585,0.00000039,0.00000363,-0.00000195,0.00000004,-0.00000842,0. 00000578,0.00000298,0.00012591,-0.00004106,-0.00006914,0.00022175,-0.0 0002596,-0.00000652,0.00003914,-0.00000968,0.00001446,-0.00001578,0.00 000520,-0.00000450,0.00001775,0.00005855,0.00000375,0.00000412,-0.0000 2020,-0.00000254,-0.00001929,0.00001701,0.00002126,0.00001319,-0.00000 139,-0.00000782,0.00002316,-0.00001545,-0.00001343,-0.00001178,-0.0000 0392,0.00000693,-0.00000170,-0.00000224,0.00000461,-0.00000349,0.00000 276,0.00001064,0.00000290,-0.00000155,-0.00000579,-0.00044088,0.000317 39,-0.00052090,0.00046091,0.00031445,0.00010480,-0.00004753,0.00004376 ,-0.00000346,0.00003561,0.00005468,0.00005896,-0.00022134,0.00006455,0 .00002384,0.00001781,-0.00028845,-0.00008119,-0.00000376,0.00000052,-0 .00000058,0.00000575,0.00000610,0.00000383,0.00002601,0.00000130,-0.00 001126,-0.00002221,-0.00003039,0.00000142,-0.00015435,-0.00033137,-0.0 0019472,-0.00031486,-0.00000053,-0.00009309,-0.00003712,-0.00011150,-0 .00004533,0.00002742,0.00002496,0.00000059,0.00005276,-0.00009219,-0.0 0006392,-0.00002291,0.00001475,0.00000731,-0.00656174,0.00073365,0.008 40880,-0.00326673,-0.03612352,0.00777799,0.00327111,0.00224034,-0.0016 2256,0.00944377,-0.17523715,0.13140030,-0.00287642,0.20065269,0.000012 82,0.00000408,-0.00000034,-0.00003835,-0.00004518,-0.00001484,0.000026 29,-0.00003037,-0.00003374,0.00001412,0.00000985,-0.00000238,-0.000008 16,-0.00000716,0.00000149,0.00000614,0.00000118,0.00000449,0.00000212, -0.00000074,0.00000051,-0.00000139,0.00000119,0.00000315,0.00001487,0. 00000515,-0.00001336,-0.00000117,0.00002408,0.00002775,0.00008498,0.00 001005,0.00003664,-0.00000757,0.00001774,0.00001246,-0.00000230,-0.000 00023,-0.00000094,-0.00001198,-0.00001328,0.00001609,-0.00000400,0.000 01049,-0.00000105,0.00000119,-0.00001257,-0.00003160,0.00000765,0.0000 0225,0.00001694,-0.00000567,0.00000594,0.00001250,-0.00000598,0.000002 39,-0.00000482,0.00000141,0.00000081,-0.00000149,-0.00000070,-0.000001 48,-0.00000043,0.00000025,0.00000036,0.00000226,-0.00081488,0.00054854 ,-0.00070081,0.00003614,0.00007343,-0.00006036,-0.00002122,-0.00000392 ,-0.00000716,-0.00000899,0.00001215,0.00000464,-0.00008321,0.00008233, 0.00002341,-0.00007107,-0.00027515,-0.00010167,0.00000477,-0.00000528, 0.00000210,0.00000609,0.00000410,0.00000981,0.00000572,0.00000358,-0.0 0000148,-0.00000763,-0.00000969,0.00000537,0.00008083,0.00004951,0.000 01127,-0.00002050,-0.00003408,0.00002530,0.00001181,-0.00000923,0.0000 0279,-0.00000471,0.00000422,-0.00000388,0.00001726,-0.00000725,0.00000 082,-0.00000698,-0.00000636,-0.00000417,-0.00093425,-0.00179689,0.0025 8477,0.00189565,-0.01581550,0.01334465,0.00061083,-0.00009406,-0.00047 490,-0.00884369,0.13954345,-0.19727926,0.01028887,-0.14433443,0.203168 91,-0.00005967,-0.00000148,0.00000487,-0.00014238,0.00003195,-0.000004 24,0.00001105,-0.00003498,-0.00008018,0.00000690,0.00001146,-0.0000078 5,0.00000337,-0.00000251,0.00000860,0.00001477,-0.00000354,0.00000145, 0.00001040,-0.00000154,0.00000436,0.00000032,0.00000085,0.00000464,-0. 00001869,0.00000869,0.00000692,0.00009450,-0.00002507,-0.00000710,0.00 018580,-0.00003040,0.00007666,0.00001733,-0.00000306,0.00004306,-0.000 01520,0.00000644,-0.00000618,0.00001381,0.00000046,0.00003100,-0.00000 612,-0.00000804,-0.00001055,-0.00002965,0.00000463,-0.00003184,0.00003 152,-0.00000611,0.00002434,0.00002125,-0.00001001,0.00000659,-0.000021 37,0.00001315,-0.00000102,-0.00000249,-0.00000316,0.00000032,-0.000001 88,0.00000081,0.00000513,0.00000160,-0.00000094,-0.00000053,-0.0000840 5,0.00006218,-0.00034818,0.00013068,0.00015837,0.00001223,-0.00003152, 0.00002720,-0.00002617,0.00004016,0.00004494,0.00003303,-0.00024299,-0 .00000352,-0.00000948,0.00004466,0.00002080,0.00003305,0.00000507,-0.0 0000775,0.00000305,0.00000463,0.00000407,0.00000776,0.00000309,0.00002 072,0.00002283,-0.00001708,-0.00001807,0.00000435,0.00001702,-0.000182 99,0.00000322,-0.00005200,-0.00004565,-0.00000829,-0.00000365,-0.00006 038,-0.00000763,0.00000180,0.00001827,-0.00000425,0.00004378,-0.000081 92,-0.00004109,-0.00002244,0.00001093,-0.00000269,-0.00207581,0.001591 30,0.00452452,-0.00884414,-0.01089725,-0.00788703,0.00168829,0.0009922 2,-0.00057462,-0.29312982,0.04423730,-0.07378558,0.00072153,0.00120225 ,0.00106315,0.31569225,-0.00005054,-0.00000037,0.00000132,-0.00018500, 0.00001705,-0.00003802,0.00004807,-0.00012548,-0.00013474,0.00002817,0 .00003698,0.00000813,-0.00001008,-0.00001257,0.00000567,0.00002519,0.0 0000210,0.00002356,0.00000851,-0.00000165,0.00000312,-0.00000075,0.000 00377,0.00000971,-0.00001702,0.00000525,0.00000623,0.00009873,-0.00001 398,0.00001147,0.00021901,-0.00000773,0.00010307,0.00000735,0.00004076 ,0.00005548,-0.00001878,0.00001229,-0.00000980,-0.00001513,-0.00004160 ,0.00004022,-0.00001609,0.00002142,0.00000081,-0.00002127,0.00000404,- 0.00002874,0.00002606,-0.00000557,0.00002006,0.00001511,-0.00000828,0. 00000667,-0.00001879,0.00001221,0.00000107,-0.00000209,-0.00000312,0.0 0000044,-0.00000261,0.00000039,0.00000675,0.00000257,-0.00000098,-0.00 000167,0.00075495,-0.00064551,0.00050765,0.00024826,0.00021145,0.00012 222,-0.00003536,0.00004043,-0.00003181,0.00010124,0.00006735,0.0000296 2,-0.00037171,-0.00005662,-0.00003500,0.00013479,0.00011319,0.00011407 ,0.00000008,-0.00000571,0.00000415,0.00000194,0.00000100,0.00000260,0. 00002041,-0.00000337,0.00001329,-0.00003318,-0.00003976,0.00000021,-0. 00013505,-0.00040577,-0.00009098,-0.00018305,-0.00000434,-0.00004427,- 0.00002670,-0.00007701,-0.00001571,0.00001647,0.00001484,-0.00000138,0 .00003721,-0.00012261,-0.00005911,-0.00002696,0.00001890,-0.00000499,- 0.00541412,0.00212386,0.00401854,-0.03534286,-0.00685658,-0.01867627,0 .00191985,0.00039648,-0.00160764,0.05121073,-0.05959456,0.01661969,0.0 2212587,-0.00114384,0.00555052,-0.04101418,0.06618298,-0.00002348,0.00 000270,0.00000871,-0.00009148,-0.00011962,0.00000531,0.00001292,-0.000 08147,-0.00001047,0.00000403,-0.00010826,0.00002233,0.00000419,0.00002 827,-0.00000670,0.00000374,-0.00002424,0.00004997,-0.00000866,0.000021 92,-0.00000575,0.00000085,-0.00000425,0.00000430,0.00001083,-0.0000085 7,-0.00003478,0.00003624,0.00004408,0.00000636,0.00013437,0.00005602,0 .00003248,0.00001039,0.00007253,-0.00001888,-0.00000707,-0.00000334,0. 00000008,-0.00003881,0.00012485,-0.00001116,0.00000674,-0.00001152,0.0 0000532,0.00000542,-0.00002975,-0.00004116,0.00001192,0.00000969,0.000 02167,-0.00000873,0.00001348,0.00001477,-0.00001123,-0.00000531,-0.000 00653,0.00000188,0.00000251,-0.00000078,-0.00000240,-0.00000124,0.0000 0218,0.00000063,0.00000058,0.00000230,0.00045922,-0.00031081,0.0001925 1,0.00005449,0.00009016,0.00000513,-0.00001484,0.00000919,0.00000303,0 .00002248,0.00001487,-0.00000766,-0.00018452,-0.00007956,-0.00002758,0 .00006852,0.00007778,0.00004807,-0.00000092,-0.00000241,0.00000216,0.0 0000276,0.00000251,0.00000241,0.00002103,-0.00001484,-0.00003107,0.000 00360,-0.00000110,0.00000213,0.00004884,-0.00001018,-0.00009460,-0.000 03907,-0.00001571,-0.00001872,0.00000761,-0.00001506,-0.00001055,0.000 00033,0.00000677,0.00000080,0.00003190,-0.00003152,-0.00002648,-0.0000 2060,-0.00000876,-0.00000091,-0.00571458,-0.00048757,0.00388966,-0.011 99745,-0.00578914,-0.00776474,0.00234344,0.00188902,-0.00039604,-0.069 65074,0.01370791,-0.07409505,-0.02253974,0.00467384,-0.00567711,0.0825 9136,-0.01004357,0.07333884,0.00001086,0.00000493,0.00000345,-0.000026 24,-0.00009725,-0.00001983,0.00002289,-0.00007444,-0.00001114,0.000012 39,-0.00005775,0.00001559,-0.00000599,0.00001200,-0.00000590,0.0000048 7,-0.00001770,0.00003232,-0.00000758,0.00001224,-0.00000450,-0.0000005 8,-0.00000202,0.00000428,0.00001287,-0.00000409,-0.00002691,-0.0000072 5,0.00004444,0.00002557,0.00005522,0.00005935,0.00003831,-0.00000421,0 .00006369,-0.00001666,-0.00000125,-0.00000369,0.00000198,-0.00003111,0 .00006351,-0.00000381,0.00000326,0.00000067,0.00000601,0.00001540,-0.0 0002673,-0.00003049,-0.00000030,0.00000932,0.00001276,-0.00001663,0.00 001560,0.00001323,-0.00000215,-0.00000632,-0.00000527,0.00000243,0.000 00297,-0.00000112,-0.00000143,-0.00000185,0.,0.00000023,0.00000064,0.0 0000228,0.00060205,-0.00025032,-0.00043869,-0.00000940,-0.00002567,0.0 0000583,0.00000867,0.00000190,0.00000034,0.00006916,0.00000004,-0.0000 2282,-0.00022337,-0.00016683,-0.00006872,0.00000826,0.00003000,-0.0000 1174,-0.00000369,-0.00000050,0.00000226,0.00000113,0.00000421,-0.00000 041,0.00001057,0.00000032,-0.00002004,0.00000517,0.00000591,-0.0000010 2,0.00002899,0.00014693,0.00002894,-0.00001170,0.00002234,-0.00000116, 0.00000043,0.00001615,0.00000174,0.00000095,-0.00000622,0.00000274,0.0 0000674,-0.00002904,-0.00001571,-0.00001128,-0.00000838,-0.00000334,-0 .00279266,-0.00350217,-0.00020296,0.00952518,-0.00873659,-0.01626389,0 .00140619,0.00177215,0.00079680,-0.15413834,0.04303619,0.13278512,0.00 226275,-0.00079613,-0.00329527,-0.01406676,0.00575881,0.02441113,0.157 30221,-0.00006755,-0.00000569,0.00000455,-0.00017951,0.00001005,0.0000 5802,0.00000055,0.00001060,-0.00003832,-0.00000498,-0.00001986,-0.0000 0120,0.00001516,0.00000782,0.00000508,-0.00000566,0.00000458,-0.000012 83,0.00001006,0.00000270,0.00000174,0.00000212,-0.00000024,0.00000182, -0.00000708,0.00000146,0.00000193,0.00010415,-0.00003064,-0.00004036,0 .00020579,-0.00001253,0.00004890,0.00002032,-0.00001852,0.00003019,-0. 00001186,0.00000644,-0.00000629,0.00001107,0.00002570,0.00001377,0.000 00038,-0.00001131,-0.00000400,-0.00002073,0.00001141,-0.00000207,0.000 01907,-0.00000361,0.00000577,0.00001977,-0.00001285,-0.00000386,-0.000 01518,0.00000304,0.00000301,-0.00000177,-0.00000260,0.00000229,-0.0000 0280,0.00000190,0.00000840,0.00000259,-0.00000086,-0.00000334,0.001177 60,0.00002117,-0.00123645,0.00017024,0.00013335,0.00005298,0.00000769, 0.00004777,-0.00003196,0.00020317,0.00008089,0.00001343,-0.00058559,-0 .00027360,-0.00009609,0.00000540,-0.00010122,-0.00002098,-0.00000076,- 0.00000390,0.00000325,0.00000416,0.00000834,0.00000399,-0.00000032,0.0 0002101,0.00000725,-0.00003737,-0.00004145,0.00000257,-0.00013424,-0.0 0008089,0.00018648,-0.00015721,-0.00000315,0.00000544,-0.00004409,-0.0 0005763,0.00000316,0.00001562,0.00000432,-0.00000382,0.00002550,-0.000 16978,-0.00006657,-0.00002438,0.00002664,-0.00000347,-0.00558727,-0.00 477142,0.00082099,0.01595996,-0.02018280,-0.03265331,0.00106044,0.0022 4617,0.00023999,0.03525696,-0.06075985,-0.03878038,-0.01416799,0.00893 856,0.01652738,0.00394743,-0.00014868,-0.00363552,-0.03724216,0.075114 08,-0.00007029,-0.00000716,0.00000404,-0.00014613,0.00005937,0.0000424 8,-0.00000763,-0.00000287,-0.00003696,-0.00000752,-0.00001019,-0.00000 215,0.00001456,0.00000550,0.00000515,-0.00000573,-0.00000548,-0.000006 24,0.00000889,0.00000005,0.00000261,0.00000193,0.00000064,0.00000090,- 0.00002024,0.00000259,0.00000818,0.00010148,-0.00004642,-0.00004487,0. 00013357,-0.00003780,0.00001295,0.00002480,-0.00001711,0.00002810,-0.0 0001189,0.00000989,-0.00000715,0.00001535,0.00001140,0.00002340,-0.000 00746,-0.00000410,-0.00000764,-0.00002722,0.00002285,0.00001117,0.0000 1957,-0.00001052,0.00000082,0.00002656,-0.00001921,-0.00000982,-0.0000 1307,0.00001135,0.00000641,-0.00000440,-0.00000479,0.00000157,-0.00000 114,0.00000274,0.00000689,0.00000220,-0.00000092,-0.00000409,0.0005860 1,-0.00000034,-0.00042030,0.00023966,0.00012337,0.00011729,0.00000921, 0.00004151,-0.00002315,0.00012082,0.00006856,0.00003430,-0.00030872,-0 .00012804,-0.00004530,0.00004369,-0.00003760,0.00000549,-0.00000618,0. 00000177,0.00000209,0.00000206,0.00000436,-0.00000118,-0.00000919,0.00 001982,0.00002463,-0.00002861,-0.00003069,-0.00000155,-0.00019059,-0.0 0020416,0.00004884,-0.00022001,0.00003289,-0.00003374,-0.00005608,-0.0 0006549,-0.00001014,0.00002602,0.00000393,0.00000084,0.00001433,-0.000 12124,-0.00004812,-0.00001428,0.00002757,0.00000027,-0.00188704,-0.000 70175,0.00122799,0.00456018,-0.00892977,-0.01156610,0.00022920,-0.0003 8344,0.00019388,0.12630853,-0.04633230,-0.21877720,0.01384491,-0.00550 647,-0.01489048,-0.00566338,0.00356944,0.01064337,-0.13770017,0.058638 13,0.23352430,-0.00013349,-0.00001170,0.00001297,-0.00025692,0.0000115 2,0.00009490,-0.00001580,-0.00000768,-0.00002012,-0.00001759,-0.000027 92,0.00000002,0.00003358,0.00001666,0.00000574,-0.00000735,-0.00000337 ,-0.00000774,0.00001137,0.00000229,0.00000357,0.00000475,-0.00000034,0 .00000081,0.00000603,0.00000029,-0.00001174,0.00018384,-0.00003457,-0. 00008778,0.00028298,0.00003532,0.00003307,0.00006043,-0.00000061,0.000 02053,-0.00003422,0.00000537,-0.00000689,0.00002572,0.00003303,0.00001 059,-0.00000531,-0.00001308,-0.00000509,-0.00006187,0.00003755,0.00002 948,0.00004183,-0.00000792,-0.00000578,0.00005625,-0.00003396,-0.00002 447,-0.00003382,0.00000339,0.00001798,-0.00000141,-0.00000385,0.000004 64,-0.00001081,-0.00000111,0.00002270,0.00000617,-0.00000177,-0.000010 91,-0.00004847,0.00003656,-0.00007811,-0.00179028,-0.00328739,0.004544 02,-0.00037550,-0.00021591,-0.00075063,-0.00007813,0.00000108,0.000161 08,-0.00009407,-0.00000239,-0.00009892,-0.00003392,0.00008575,0.000025 19,-0.00001650,0.00010436,0.00008840,-0.00002397,-0.00001940,0.0000291 6,0.00004075,0.00001914,0.00000205,0.00025874,0.00010336,-0.00050355,- 0.00089596,-0.00041734,-0.00124607,-0.04403966,-0.00234862,-0.00550432 ,0.00087010,0.00020332,0.00016816,-0.00081554,0.00022661,-0.00018489,0 .00020453,-0.00001861,-0.00014306,-0.00007185,-0.00001597,0.00001740,- 0.00022085,-0.00012780,0.00003674,0.00013639,0.00010418,0.00003679,0.0 0015628,0.00012711,-0.00004861,-0.00004915,-0.00014243,-0.00006364,0.0 0000608,0.00001508,-0.00000485,0.00001842,0.00001383,0.00000468,-0.000 00868,-0.00000399,0.00000166,0.50538646,0.00005549,0.00000523,-0.00000 657,0.00009252,0.00000104,-0.00003805,0.00000665,0.00001484,-0.0000001 8,0.00000790,0.00001789,-0.00000190,-0.00001403,-0.00001006,-0.0000006 0,0.00000287,0.00000090,0.00000277,-0.00000308,-0.00000144,-0.00000060 ,-0.00000223,0.00000114,-0.00000073,-0.00000272,-0.00000096,0.00000500 ,-0.00007159,0.00000575,0.00003779,-0.00009253,-0.00003806,-0.00000266 ,-0.00002658,-0.00001530,0.00000017,0.00001654,0.00000445,-0.00000105, -0.00001049,-0.00002152,0.00000018,0.00000073,0.00000716,0.00000029,0. 00001476,-0.00000947,-0.00002487,-0.00000555,-0.00000570,0.00001538,-0 .00001613,0.00000687,0.00001409,0.00000616,0.00000954,-0.00001340,-0.0 0000138,-0.00000107,-0.00000377,0.00000559,0.00000282,-0.00001156,-0.0 0000356,0.00000215,0.00000704,0.00008319,0.00006583,-0.00014260,0.0025 1134,-0.00086777,-0.00049658,0.00066148,0.00064363,0.00061189,0.000042 54,-0.00006002,-0.00006458,0.00001822,0.00002803,0.00006510,-0.0000458 5,0.00002167,-0.00004380,0.00003284,-0.00009242,-0.00010039,0.00001532 ,0.00004116,-0.00002696,-0.00002913,-0.00001434,-0.00000190,0.00010193 ,0.00012589,-0.00006367,-0.00020358,-0.00018235,0.00004605,0.00737264, 0.00743468,0.00724537,-0.00077413,-0.00026353,-0.00029998,0.00045773,- 0.00023680,0.00004287,-0.00006626,-0.00004061,0.00002609,0.00003111,0. 00002106,-0.00000901,0.00014556,0.00000257,-0.00011484,-0.00011083,-0. 00001986,0.00001885,-0.00008116,-0.00005595,0.00005855,0.00002774,0.00 007497,0.00002263,-0.00000200,-0.00000810,0.00000216,-0.00001038,-0.00 000678,-0.00000140,0.00000605,0.00000405,0.00000541,-0.03387339,0.4971 5892,-0.00018511,-0.00001760,0.00001845,-0.00038199,-0.00000541,0.0001 2984,-0.00002198,-0.00004020,-0.00001656,-0.00002518,-0.00005672,0.000 00646,0.00004856,0.00002927,0.00000353,-0.00001052,-0.00000595,-0.0000 0841,0.00001339,0.00000529,0.00000230,0.00000727,-0.00000188,0.0000022 2,0.00001991,0.00000121,-0.00002417,0.00025685,-0.00003452,-0.00013077 ,0.00035332,0.00010732,0.00000343,0.00009350,0.00003220,0.00001457,-0. 00005443,-0.00000121,-0.00000268,0.00003278,0.00006686,0.00000602,-0.0 0000322,-0.00002148,-0.00000328,-0.00005199,0.00004343,0.00007344,0.00 002608,0.00000191,-0.00003824,0.00005704,-0.00003425,-0.00004212,-0.00 002604,-0.00001509,0.00003283,-0.00000041,-0.00000187,0.00000947,-0.00 001681,-0.00000353,0.00003931,0.00001217,-0.00000326,-0.00002086,-0.00 045075,-0.00050904,0.00095830,-0.00155281,0.00092971,-0.00494148,0.000 13380,0.00013313,0.00096512,-0.00027141,-0.00013092,0.00042387,-0.0001 8166,0.00001656,-0.00018207,0.00006253,-0.00013977,-0.00010884,0.00025 486,-0.00020730,-0.00015781,-0.00000504,0.00001980,0.00003804,0.000114 96,0.00000333,-0.00002529,-0.00040587,0.00005437,0.00036255,0.00219163 ,0.00179492,0.00090540,0.02242864,0.00287880,0.00977019,0.00016143,-0. 00032504,-0.00028338,0.00009042,0.00059047,-0.00003275,0.00033698,-0.0 0000736,-0.00030597,-0.00012084,-0.00003847,0.00003434,-0.00011580,-0. 00052133,-0.00025222,-0.00002524,0.00032388,0.00019086,0.00017586,0.00 030009,0.00003075,-0.00003647,-0.00018069,-0.00006903,0.00002758,0.000 03951,-0.00000649,0.00000449,0.00002366,0.00000311,0.00000277,0.000008 95,0.00002498,-0.08018850,0.01316663,0.51306185,-0.00047847,-0.0000413 7,0.00004319,-0.00095619,0.00004662,0.00033597,-0.00005316,0.00000514, -0.00010470,-0.00005914,-0.00008902,-0.00001124,0.00011562,0.00005300, 0.00002907,-0.00002689,-0.00001154,-0.00002956,0.00004616,0.00000736,0 .00001693,0.00001539,0.00000014,0.00000213,0.00001748,-0.00000194,-0.0 0004185,0.00067682,-0.00014224,-0.00029967,0.00109200,0.00003954,0.000 15106,0.00020803,-0.00004363,0.00010301,-0.00011553,0.00003445,-0.0000 3536,0.00009354,0.00010494,0.00005948,-0.00002553,-0.00004530,-0.00002 699,-0.00027413,0.00013980,0.00002818,0.00020869,-0.00005114,0.0000466 1,0.00023355,-0.00013900,-0.00006478,-0.00015767,0.00004941,0.00003880 ,-0.00000869,-0.00002051,0.00001167,-0.00003208,0.00000388,0.00006124, 0.00001247,-0.00000504,-0.00002454,-0.00044011,-0.00015586,0.00035689, -0.00290430,-0.00003288,-0.00203561,-0.00014218,0.00016716,0.00007886, -0.00059436,0.00019550,0.00033452,-0.00055726,0.00012931,-0.00023112,- 0.00036300,0.00006496,-0.00004115,0.00020252,-0.00014037,-0.00002433,- 0.00001158,0.00001020,0.00014808,0.00010710,0.00000370,-0.00000326,0.0 0015315,0.00000671,0.00010117,0.00136172,0.00081069,0.00025187,0.00351 119,-0.00154234,0.00122562,0.00069567,-0.00032558,0.00006908,-0.000572 57,0.00042103,-0.00014025,0.00068658,-0.00023796,-0.00038175,-0.000215 44,-0.00002572,0.00004503,-0.00052810,-0.00088031,-0.00034161,0.000215 33,0.00052178,0.00038537,0.00047751,0.00048551,0.00002254,-0.00015940, -0.00041350,-0.00025679,0.00001232,0.00004500,0.00000058,0.00005725,0. 00003361,0.00001586,-0.00002744,0.00001652,0.00001970,-0.01274603,0.02 027642,-0.01474175,0.44490549,0.00016546,0.00000654,-0.00002798,0.0002 8208,0.00006109,-0.00007460,0.00000564,0.00005839,0.00001896,0.0000130 0,0.00007874,0.00000709,-0.00003641,-0.00003398,-0.00000769,0.00000708 ,0.00000268,-0.00000208,-0.00000969,-0.00000911,-0.00000408,-0.0000052 0,0.00000543,-0.00000462,-0.00002672,0.00000127,0.00002890,-0.00021543 ,-0.00002137,0.00006707,-0.00028686,-0.00017819,-0.00006642,-0.0000767 6,-0.00005680,-0.00001267,0.00005125,0.00001012,0.00000314,-0.00002119 ,-0.00009592,-0.00001712,0.00000334,0.00002845,0.00000728,0.00008348,- 0.00000019,0.00003092,-0.00007196,-0.00001804,-0.00002672,-0.00006216, 0.00001678,0.00000678,0.00005839,0.00001516,-0.00001321,-0.00001016,-0 .00000529,-0.00000959,0.00001937,0.00001060,-0.00002487,-0.00000456,0. 00000739,0.00000873,0.00012775,0.00033137,-0.00051697,0.00167121,0.000 41403,0.00097795,0.00040928,0.00034276,0.00013211,0.00033088,0.0000286 0,-0.00013799,0.00009653,0.00011894,0.00024910,-0.00014859,0.00010403, 0.00010581,-0.00013280,0.00001122,-0.00004129,0.00003349,0.00004340,-0 .00006221,-0.00008166,-0.00001552,0.00001101,-0.00010306,-0.00003304,0 .00006378,-0.00079822,-0.00120763,-0.00012155,-0.00226646,-0.00137881, -0.00067669,-0.00088671,-0.00025536,-0.00020476,0.00071359,-0.00017247 ,0.00015992,-0.00033919,-0.00010152,0.00014595,0.00012162,0.00008283,- 0.00002446,-0.00016636,0.00054704,0.00047438,0.00021278,-0.00038006,-0 .00028933,0.00002259,-0.00026179,-0.00014863,-0.00000733,0.00014162,0. 00004399,-0.00003793,-0.00003829,0.00001096,0.00001407,-0.00002532,0.0 0000061,-0.00001451,-0.00001407,-0.00004409,0.01912190,-0.03558237,0.0 1827355,0.02850637,0.48116801,0.00003612,-0.00000255,-0.00000960,0.000 04045,0.00002270,0.00000639,-0.00000255,0.00001144,0.00001344,-0.00000 068,0.00001812,0.00001209,-0.00000378,-0.00000607,-0.00000664,0.000000 79,-0.00000042,-0.00000337,-0.00000293,-0.00000245,-0.00000356,0.00000 002,0.00000145,-0.00000116,-0.00000749,0.00000223,0.00000838,-0.000044 72,-0.00001614,-0.00000931,-0.00005353,-0.00004324,-0.00004571,-0.0000 1403,-0.00000842,-0.00001207,0.00001136,0.00000006,0.00000459,-0.00000 356,-0.00002421,-0.00001684,0.00000448,0.00000710,0.00000750,0.0000555 8,0.00000777,0.00006886,-0.00005667,0.00000271,-0.00005370,-0.00003264 ,0.00000841,-0.00001711,0.00003904,-0.00001476,0.00001328,-0.00000332, 0.00000019,0.00000137,0.00000259,0.00000270,0.00000330,0.00000370,0.00 000079,-0.00000689,-0.00010105,0.00000495,0.00003739,0.00007403,0.0001 6062,-0.00013677,0.00019438,0.00021269,0.00015328,0.00008184,-0.000021 16,0.00003579,0.00000453,0.00003325,0.00008506,-0.00000456,0.00000600, 0.00005474,-0.00001542,-0.00003005,-0.00004563,-0.00000274,0.00000931, -0.00000995,0.00000417,-0.00000432,-0.00000402,-0.00001151,0.00000395, 0.00006185,0.00004409,-0.00026609,-0.00008419,0.00050068,-0.00126067,- 0.00003523,-0.00033403,-0.00017648,-0.00009572,0.00036672,0.00001360,0 .00004390,-0.00005920,-0.00003910,-0.00002344,0.00002631,0.00002175,-0 .00000025,-0.00021499,0.00017861,0.00030932,0.00017891,-0.00013586,-0. 00015662,0.00010345,-0.00002630,-0.00013553,-0.00002207,-0.00000045,0. 00001526,-0.00001419,-0.00000529,0.00000516,0.00001221,-0.00000485,0.0 0000076,-0.00000945,-0.00000609,-0.00002580,-0.01100094,0.02863040,0.0 1578822,0.04157837,-0.11164940,0.61316791,-0.00013859,-0.00001378,0.00 000864,-0.00030952,0.00002619,0.00010940,-0.00001580,0.00001906,-0.000 04343,-0.00001745,-0.00001646,-0.00000287,0.00003433,0.00001130,0.0000 0933,-0.00000870,-0.00000290,-0.00001204,0.00001621,0.00000091,0.00000 520,0.00000447,0.00000139,0.00000018,0.00000014,-0.00000037,-0.0000089 9,0.00020556,-0.00006023,-0.00009526,0.00037349,-0.00003999,0.00004544 ,0.00005705,-0.00003448,0.00004190,-0.00002971,0.00001686,-0.00001380, 0.00002868,0.00001814,0.00002161,-0.00000837,-0.00001086,-0.00000922,- 0.00007246,0.00004902,0.00001765,0.00005402,-0.00002198,0.00000846,0.0 0006530,-0.00004470,-0.00002065,-0.00004023,0.00002025,0.00001136,-0.0 0000635,-0.00000888,0.00000228,-0.00000701,0.00000450,0.00001818,0.000 00471,-0.00000011,-0.00000778,-0.00024116,0.00003109,-0.00001157,-0.00 105757,0.00015657,-0.00099984,0.00019967,0.00024854,0.00014875,-0.0001 4632,0.00007686,0.00010749,-0.00022165,0.00011342,0.00000288,-0.000247 32,0.00004029,0.00005976,0.00005929,-0.00009342,-0.00005461,0.00000182 ,0.00002383,0.00005414,0.00002242,-0.00000713,-0.00000051,0.00006274,- 0.00003131,0.00012095,0.00042385,-0.00000738,0.00013579,0.00248356,-0. 00334434,-0.00014340,-0.00008431,-0.00029607,-0.00005375,0.00012430,0. 00014782,-0.00000140,0.00018190,-0.00013559,-0.00012146,-0.00004935,0. 00001393,0.00000837,-0.00024669,-0.00030172,-0.00008994,0.00014278,0.0 0016334,0.00016691,0.00019654,0.00016100,-0.00001041,-0.00005690,-0.00 017463,-0.00014104,-0.00000231,0.00001301,0.00000751,0.00002852,0.0000 1725,0.00001103,-0.00001266,0.00001217,0.00000550,0.00181811,-0.001604 70,-0.00017538,-0.08597880,-0.01700306,-0.02268176,0.50136071,0.000001 71,0.00000090,0.00000019,0.00000321,0.00001299,-0.00000433,-0.00000062 ,0.00000316,-0.00000062,-0.00000007,0.00001321,0.00000006,0.00000087,- 0.00000462,-0.00000044,0.00000138,0.00000049,-0.00000021,0.00000021,-0 .00000150,0.00000027,-0.00000006,0.00000157,-0.00000025,0.00000378,0.0 0000085,-0.00000021,-0.00000383,-0.00000112,-0.00000102,-0.00003603,0. 00003408,-0.00000301,0.00000135,-0.00000537,0.00000256,-0.00000212,0.0 0000216,-0.00000100,-0.00000065,-0.00001580,-0.00000061,-0.00000119,0. 00000561,0.00000036,-0.00000065,0.00000861,0.00001143,-0.00000302,-0.0 0000497,-0.00000619,0.00000130,-0.00000528,-0.00000397,0.00000133,0.00 000337,0.00000249,-0.00000068,-0.00000114,-0.00000175,-0.00000152,-0.0 0000132,0.00000514,0.00000229,0.00000191,-0.00000194,0.00004982,-0.000 09878,0.00016482,-0.00146659,-0.00147091,-0.00201290,0.00045434,0.0001 8088,0.00041819,-0.00007991,-0.00007872,0.00011199,0.00001101,-0.00006 386,-0.00006531,0.00021795,-0.00012624,-0.00000499,0.00011482,-0.00014 062,-0.00011040,-0.00000970,-0.00000021,0.00000456,0.00001364,0.000011 12,0.00000390,0.00009710,-0.00004751,0.00014005,0.00018374,0.00088065, 0.00015004,0.00385346,-0.00753210,0.00154602,-0.00005693,-0.00012129,- 0.00000553,0.00013904,0.00011327,-0.00000365,0.00006348,0.00000929,-0. 00008471,-0.00001752,-0.00000649,0.00000591,0.00018139,0.00008065,-0.0 0010172,-0.00015635,-0.00012102,-0.00004925,-0.00006712,-0.00007575,0. 00005640,0.00001798,0.00020446,0.00007055,-0.00003612,-0.00002807,0.00 001896,-0.00000909,-0.00004506,-0.00000729,-0.00000411,0.00001115,-0.0 0002875,-0.00130987,-0.00080604,-0.00503112,-0.02112312,-0.10409790,-0 .01486097,-0.02993741,0.60864211,0.00008849,0.00000493,-0.00000940,0.0 0018339,-0.00001635,-0.00004293,0.00000738,-0.00001482,0.00003882,0.00 000770,0.00001093,0.00001342,-0.00001849,-0.00000589,-0.00001051,0.000 00573,-0.00000060,0.00000700,-0.00001191,-0.00000070,-0.00000577,-0.00 000180,-0.00000048,-0.00000058,-0.00000203,0.00000035,0.00000392,-0.00 012892,0.00002712,0.00003884,-0.00020439,-0.00000404,-0.00004234,-0.00 003418,0.00002754,-0.00003953,0.00002003,-0.00001152,0.00001260,-0.000 01747,-0.00001388,-0.00002766,0.00000828,0.00000800,0.00001153,0.00006 758,-0.00001940,0.00003848,-0.00005893,0.00001259,-0.00003947,-0.00004 984,0.00002713,-0.00000332,0.00004064,-0.00002080,0.00000445,0.0000010 4,0.00000465,-0.00000008,0.00000374,0.00000035,-0.00000685,-0.00000073 ,0.00000080,-0.00000059,0.00043537,0.00013915,-0.00030081,0.00065091,- 0.00017706,0.00090169,-0.00003212,-0.00001114,-0.00013267,0.00007409,- 0.00004027,-0.00009105,0.00011071,-0.00002837,0.00007114,-0.00010440,0 .00003870,-0.00019660,-0.00007231,0.00004463,0.00002997,0.00000109,0.0 0001094,-0.00001426,-0.00003108,0.00000737,0.00000635,-0.00006029,0.00 009821,-0.00011387,-0.00070571,0.00012949,-0.00001332,-0.00089317,0.00 246140,-0.00111273,-0.00010776,0.00011323,-0.00001788,0.00005837,-0.00 009524,0.00006122,-0.00010206,0.00005196,0.00006869,0.00004105,-0.0000 0400,-0.00000515,0.00029615,0.00002351,-0.00002278,-0.00022946,-0.0001 1068,-0.00017347,-0.00014271,-0.00007766,0.00000703,0.00001158,0.00020 077,0.00021014,0.00000869,-0.00001457,-0.00001735,-0.00003145,-0.00002 985,-0.00002292,0.00000745,-0.00002354,-0.00001342,0.00020476,-0.00256 123,0.00450533,-0.03732716,-0.02783364,-0.11148482,-0.02023554,-0.0400 8338,0.47792744,-0.00012428,-0.00001984,-0.00000345,-0.00031550,0.0000 4019,0.00014376,-0.00001807,0.00005874,-0.00005384,-0.00001944,0.00000 167,-0.00000013,0.00003008,0.00000574,0.00001107,-0.00001047,-0.000002 55,-0.00001943,0.00001886,-0.00000191,0.00000572,0.00000386,0.00000249 ,-0.00000196,-0.00002370,-0.00000029,0.00000350,0.00020305,-0.00009938 ,-0.00010886,0.00053197,-0.00025872,0.00003642,0.00003994,-0.00007466, 0.00005039,-0.00001347,0.00002547,-0.00001720,0.00003387,-0.00000546,0 .00002301,-0.00001021,-0.00000831,-0.00000998,-0.00007285,0.00006088,0 .00002390,0.00005319,-0.00003130,0.00000995,0.00006979,-0.00005109,-0. 00002278,-0.00003468,0.00003128,0.00000880,-0.00001142,-0.00001288,0.0 0000218,0.00000240,0.00001250,0.00000176,-0.00000094,-0.00000133,-0.00 000317,-0.00019214,0.00065173,-0.00122517,0.00288603,0.00507860,0.0049 9709,-0.00116283,-0.00006153,-0.00096580,0.00014994,0.00037967,-0.0002 8347,-0.00030332,0.00034730,0.00042255,-0.00101138,0.00021343,0.000924 12,-0.00031176,0.00030627,0.00025270,0.00003321,0.00002611,0.00006107, -0.00003666,-0.00002081,0.00000895,-0.00007615,-0.00001443,-0.00002540 ,-0.00116014,-0.00214949,-0.00020896,-0.01854147,0.03610492,0.00046444 ,-0.00013050,-0.00007737,-0.00009067,-0.00015914,-0.00020254,0.0000357 6,-0.00006766,-0.00024679,0.00015917,0.00003494,0.00007050,-0.00001493 ,-0.00069712,-0.00036410,0.00016632,0.00035771,0.00007912,0.00012313,0 .00035796,0.00018369,-0.00014594,-0.00013524,-0.00028463,-0.00021905,- 0.00001124,0.00000779,0.00000714,0.00005580,0.00002790,0.00002125,-0.0 0002616,0.00000479,-0.00000206,0.00293579,-0.02749236,0.00637429,-0.02 461043,-0.00481017,-0.01079529,-0.16700140,0.03039284,-0.01810912,0.51 907205,0.00005521,-0.00000297,-0.00001718,0.00008691,0.00006668,-0.000 00264,-0.00000566,0.00006790,-0.00000839,0.00000116,0.00005219,-0.0000 0022,-0.00001299,-0.00001871,0.00000137,0.00000029,0.00000263,-0.00001 044,0.00000129,-0.00000689,0.00000080,-0.00000212,0.00000366,-0.000003 74,-0.00003228,0.00000136,0.00002570,-0.00006226,-0.00005136,0.0000080 2,-0.00001460,-0.00020322,-0.00002383,-0.00003689,-0.00007187,0.000015 12,0.00002844,0.00001521,-0.00000577,0.00000165,-0.00006396,0.00000076 ,-0.00000275,0.00001290,-0.00000015,0.00001088,0.00001805,0.00000917,- 0.00001104,-0.00002032,0.00000058,-0.00000532,-0.00000810,0.00000071,0 .00001462,0.00002236,-0.00000695,-0.00000874,-0.00000706,-0.00000407,0 .00001325,0.00001101,-0.00002101,-0.00000616,0.00000175,0.00000699,0.0 0018275,0.00048731,-0.00082633,0.00239061,-0.00040655,0.00129123,-0.00 001527,-0.00035199,-0.00010704,0.00029255,0.00025720,-0.00024622,-0.00 004041,0.00013731,0.00030781,-0.00033400,0.00027274,0.00014832,-0.0001 3035,0.00010545,0.00006054,0.00004003,0.00002982,-0.00008015,-0.000094 43,-0.00000730,0.00002427,0.00010693,-0.00026794,0.00020456,-0.0008148 8,-0.00200068,0.00013713,0.01382642,-0.01489836,-0.00072429,-0.0003040 7,0.00005153,0.00003395,0.00023355,-0.00021560,-0.00002290,-0.00031322 ,-0.00012284,0.00020970,0.00008889,0.00007809,-0.00001305,-0.00070099, 0.00062580,0.00086100,0.00063007,-0.00035394,-0.00028771,0.00025391,-0 .00017328,-0.00032998,-0.00007048,-0.00016076,-0.00012248,-0.00003751, -0.00001941,0.00001100,0.00006085,0.00001683,0.00001911,-0.00003719,-0 .00001236,-0.00004491,-0.01204056,-0.02308033,-0.00501779,-0.01636116, 0.01005637,0.00182831,0.03177327,-0.09637042,0.00004667,0.05646761,0.5 0055009,0.00012660,0.00000694,-0.00000577,0.00033173,0.00006492,-0.000 10005,-0.00001744,-0.00003545,0.00010358,-0.00000002,0.00002007,0.0000 1601,-0.00002027,-0.00000449,-0.00001976,0.00000249,-0.00000122,0.0000 0160,-0.00002141,-0.00000352,-0.00000943,-0.00000132,-0.00000154,-0.00 000270,-0.00000082,0.00000923,0.00002386,-0.00021821,0.00004801,0.0000 4233,-0.00072121,0.00024104,-0.00019636,-0.00002694,0.00006076,-0.0000 7831,0.00001677,-0.00002975,0.00002627,-0.00001779,-0.00002465,-0.0000 5769,0.00001652,0.00001158,0.00002270,0.00013452,-0.00003096,0.0001211 6,-0.00013798,0.00004430,-0.00011180,-0.00009561,0.00005250,-0.0000238 9,0.00009432,-0.00006716,0.00001982,0.00001133,0.00001555,0.00000737,- 0.00000013,-0.00001296,0.00000810,0.00000641,-0.00000273,-0.00001273,- 0.00106877,-0.00110402,0.00249802,-0.00071925,-0.00082017,-0.00152699, 0.00010228,-0.00042081,0.00066107,0.00018803,-0.00034240,0.00044974,0. 00039983,-0.00033439,-0.00045282,0.00199097,-0.00061521,0.00010584,0.0 0017520,-0.00010864,-0.00017790,-0.00004603,-0.00010732,-0.00015575,0. 00015191,0.00001870,-0.00004587,0.00028048,0.00001075,-0.00015495,0.00 164793,0.00043465,-0.00130854,0.00690987,-0.01094342,0.00012702,0.0004 8253,0.00016282,-0.00006682,-0.00031133,0.00010528,-0.00005598,-0.0001 1022,0.00026341,-0.00017348,-0.00001699,-0.00003555,0.00003234,-0.0008 7623,0.00176638,0.00209459,0.00107244,-0.00073492,-0.00108984,0.000414 65,-0.00021926,-0.00075535,-0.00007869,-0.00019359,0.00011232,-0.00000 716,0.00002673,-0.00000964,0.00005412,0.00001770,-0.00000620,-0.000053 34,-0.00007403,-0.00011930,-0.00146470,-0.02021363,0.00469616,-0.02483 172,0.00989185,0.00661708,-0.02458293,-0.00092681,-0.07220470,0.058667 95,0.08114453,0.55607835,-0.00071426,-0.00006604,0.00005634,-0.0016717 7,0.00001074,0.00056247,-0.00006067,-0.00000005,-0.00019065,-0.0000832 8,-0.00015774,0.00001137,0.00018494,0.00008087,0.00003260,-0.00004140, -0.00002271,-0.00004207,0.00007324,0.00001605,0.00001732,0.00002579,0. 00000246,0.00000646,0.00005732,-0.00000590,-0.00008431,0.00105664,-0.0 0022604,-0.00049217,0.00186649,0.00009400,0.00021935,0.00031319,-0.000 06496,0.00016387,-0.00016956,0.00006290,-0.00005415,0.00012375,0.00017 594,0.00007450,-0.00002553,-0.00006743,-0.00003022,-0.00028496,0.00021 663,0.00016288,0.00019980,-0.00006712,-0.00003230,0.00027538,-0.000191 96,-0.00012249,-0.00016886,0.00003324,0.00007849,-0.00001830,-0.000030 58,0.00002235,-0.00005278,0.00001011,0.00012879,0.00003785,-0.00000266 ,-0.00005821,-0.00271017,-0.00125370,0.00283187,-0.05022587,0.01591551 ,0.00165999,-0.00110196,0.00030575,-0.00212117,-0.00140121,0.00040878, 0.00043563,-0.00107835,0.00035939,-0.00055137,0.00005358,-0.00067472,0 .00000068,0.00026534,-0.00040975,0.00004225,-0.00006614,-0.00001977,0. 00067146,0.00037941,-0.00009605,-0.00010216,0.00385335,-0.00190231,0.0 0441448,0.00886128,0.00437485,0.00198690,-0.14792866,0.03965613,0.0260 5316,0.00065547,-0.00261688,0.00001581,0.00125059,0.00167248,-0.000030 54,0.00133839,-0.00057812,-0.00068907,-0.00028976,-0.00004688,0.000030 19,-0.00032165,-0.00279080,-0.00175896,-0.00034538,0.00155612,0.001196 64,0.00074012,0.00131815,0.00038016,-0.00011977,-0.00067896,-0.0004011 5,0.00010807,0.00015822,0.00000934,0.00002887,0.00010635,0.00001710,0. 00001269,0.00009132,0.00012898,-0.11472605,-0.02641021,-0.02443267,-0. 00256655,0.00187920,-0.00070037,-0.00425270,0.03359318,-0.00602115,-0. 07331377,0.00206730,-0.00688952,0.44977361,0.00020486,0.00001484,-0.00 002369,0.00044400,0.00002728,-0.00014220,0.00001263,0.00003107,0.00004 369,0.00002195,0.00006947,-0.00000154,-0.00005201,-0.00003111,-0.00000 837,0.00001202,0.00000815,0.00000603,-0.00001782,-0.00000761,-0.000004 24,-0.00000737,0.00000183,-0.00000310,-0.00002531,0.00000313,0.0000315 2,-0.00029063,0.00002928,0.00012242,-0.00041760,-0.00010805,-0.0000734 3,-0.00009604,-0.00001801,-0.00003180,0.00005332,-0.00000809,0.0000105 8,-0.00003134,-0.00008000,-0.00001935,0.00000525,0.00002509,0.00000823 ,0.00008386,-0.00004168,-0.00002426,-0.00006324,0.00000525,-0.00000035 ,-0.00007519,0.00004317,0.00002760,0.00005491,0.00000257,-0.00002135,- 0.00000013,0.00000398,-0.00000847,0.00001839,0.00000058,-0.00003788,-0 .00001021,0.00000290,0.00001575,0.00054435,0.00045179,-0.00114815,0.01 629059,-0.01185599,0.00136188,0.00314877,0.00013328,0.00134947,0.00063 438,-0.00027675,0.00029126,0.00046555,-0.00008879,0.00034354,-0.000588 61,0.00043500,0.00027866,0.00013933,-0.00018467,-0.00044188,-0.0000693 8,0.00004607,-0.00042167,-0.00014438,0.00004555,0.00003515,-0.00051693 ,0.00049161,-0.00307879,-0.00512477,-0.00228682,-0.00221576,0.03886159 ,-0.07164838,-0.01649595,-0.00007886,0.00123408,0.00045453,-0.00005869 ,-0.00066686,0.00003028,-0.00048708,0.00012641,-0.00008088,0.00005285, 0.00006955,0.00003118,-0.00025863,0.00105355,0.00075815,0.00034260,-0. 00057682,-0.00043549,-0.00007446,-0.00042575,-0.00023718,0.00001319,0. 00013038,0.00006955,-0.00004386,-0.00005207,0.00000112,0.00002048,-0.0 0002002,0.00000164,-0.00001932,-0.00003173,-0.00005622,-0.03399176,-0. 09918608,-0.01410388,0.00000041,0.00416462,0.00117874,0.01294807,-0.00 851510,-0.00069577,-0.01320979,-0.14726910,0.01225389,-0.01385940,0.43 998553,0.00025639,0.00001855,-0.00002591,0.00058644,0.00002228,-0.0001 4782,0.00001927,0.00002393,0.00007363,0.00002363,0.00006472,0.00000862 ,-0.00006089,-0.00003075,-0.00001478,0.00001177,0.00000132,0.00001096, -0.00002557,-0.00000738,-0.00000793,-0.00000816,0.00000087,-0.00000465 ,-0.00003638,-0.00000214,0.00003722,-0.00037294,0.00004693,0.00014768, -0.00060115,-0.00011566,-0.00004690,-0.00011816,-0.00000082,-0.0000695 2,0.00007615,-0.00001313,0.00001910,-0.00003915,-0.00007754,-0.0000386 5,0.00001016,0.00002704,0.00001462,0.00011138,-0.00005134,-0.00000832, -0.00008682,0.00000980,-0.00001605,-0.00009640,0.00005594,0.00002618,0 .00006932,-0.00000733,-0.00001997,-0.00000070,0.00000533,-0.00000778,0 .00002225,0.00000499,-0.00004373,-0.00001191,0.00000306,0.00001670,0.0 0125051,0.00032907,-0.00110137,-0.00681470,0.01156337,0.01671996,-0.00 355938,0.00050280,-0.00389061,0.00058162,0.00005384,-0.00099292,0.0002 6527,0.00005027,0.00009840,-0.00012042,0.00018094,0.00008686,-0.001068 25,0.00100479,0.00082830,-0.00009287,-0.00018630,0.00039588,-0.0001130 8,-0.00004594,-0.00000584,-0.00635016,0.00271709,0.00007339,-0.0039628 3,-0.00409420,-0.00305954,0.06021587,-0.03076070,-0.12497940,0.0001592 6,0.00063049,0.00026596,0.00010223,-0.00053264,0.00030229,-0.00033434, 0.00004441,0.00056840,0.00022992,0.00003239,-0.00010606,0.00008569,0.0 0083826,0.00071118,0.00008681,-0.00045858,-0.00052096,-0.00016067,-0.0 0039942,-0.00018174,0.00002250,0.00020884,0.00016780,-0.00001841,-0.00 004021,-0.00002216,-0.00001763,-0.00003318,-0.00000570,0.00000534,-0.0 0005615,-0.00003194,-0.01866908,-0.01162456,-0.08406993,0.00154971,-0. 00352898,-0.00171534,-0.00191015,-0.00159828,0.00463500,-0.00587821,0. 00281947,-0.07746284,0.02198303,-0.02881131,0.62607738,0.00004601,0.00 000395,-0.00000379,0.00010887,-0.00000201,-0.00003369,0.00000399,-0.00 000151,0.00001406,0.00000498,0.00000967,0.00000020,-0.00001177,-0.0000 0484,-0.00000249,0.00000271,0.00000120,0.00000281,-0.00000505,-0.00000 103,-0.00000132,-0.00000161,-0.00000021,-0.00000047,-0.00000454,0.0000 0018,0.00000519,-0.00006843,0.00001431,0.00003042,-0.00011466,-0.00001 143,-0.00001253,-0.00002007,0.00000628,-0.00001291,0.00001118,-0.00000 467,0.00000425,-0.00000773,-0.00001074,-0.00000605,0.00000181,0.000004 28,0.00000234,0.00001898,-0.00001330,-0.00000743,-0.00001378,0.0000042 7,0.00000019,-0.00001773,0.00001231,0.00000668,0.00001137,-0.00000265, -0.00000433,0.00000103,0.00000193,-0.00000131,0.00000340,-0.00000039,- 0.00000827,-0.00000248,0.00000018,0.00000350,0.00016090,0.00013783,-0. 00025320,0.00083805,-0.00092737,0.00202588,-0.00010801,-0.00013350,-0. 00029382,0.00009562,-0.00001004,-0.00007794,0.00007293,-0.00002209,0.0 0003999,0.00000516,0.00004803,0.00002938,-0.00006606,0.00008002,0.0000 5489,0.00000433,-0.00000657,-0.00002907,-0.00002514,0.00000596,0.00000 686,-0.00001831,0.00002603,-0.00021617,-0.00079520,-0.00045131,-0.0004 2306,-0.00648823,-0.00074877,-0.00259585,0.00007902,0.00023002,0.00006 466,-0.00015987,-0.00009491,0.00005112,-0.00008745,0.00003711,0.000062 06,0.00002398,0.00000155,-0.00000420,0.00002671,0.00016829,0.00010155, 0.00001488,-0.00009709,-0.00007846,-0.00004669,-0.00007995,-0.00002324 ,0.00000844,0.00004760,0.00003253,-0.00000624,-0.00001005,-0.00000176, -0.00000297,-0.00000721,-0.00000150,0.00000002,-0.00000691,-0.00000779 ,-0.19304996,-0.00261522,0.13505467,0.00215428,-0.00016895,0.00002169, -0.00035892,-0.00068900,0.00094961,-0.00032112,-0.00011625,-0.00043143 ,-0.01707235,0.00101500,0.01588332,0.20465297,0.00001944,0.00000192,-0 .00000126,0.00004925,-0.00000072,-0.00001621,0.00000186,0.00000193,0.0 0000482,0.00000258,0.00000501,-0.00000076,-0.00000523,-0.00000234,-0.0 0000065,0.00000125,0.00000078,0.00000119,-0.00000199,-0.00000046,-0.00 000031,-0.00000077,-0.00000007,-0.00000017,-0.00000213,0.00000010,0.00 000290,-0.00002933,0.00000708,0.00001472,-0.00005176,-0.00000286,-0.00 000382,-0.00000962,0.,-0.00000384,0.00000511,-0.00000156,0.00000095,-0 .00000355,-0.00000576,-0.00000185,0.00000057,0.00000196,0.00000083,0.0 0000550,-0.00000654,-0.00000714,-0.00000362,0.00000269,0.00000254,-0.0 0000643,0.00000523,0.00000403,0.00000340,-0.00000112,-0.00000201,0.000 00107,0.00000118,-0.00000045,0.00000136,-0.00000090,-0.00000395,-0.000 00119,-0.00000033,0.00000177,0.00008567,0.00005429,-0.00010825,0.00024 343,-0.00024287,0.00112059,-0.00017674,-0.00016332,-0.00023689,0.00005 826,0.00000414,-0.00004940,0.00003739,-0.00001231,0.00001200,0.0000031 1,0.00002098,0.00001383,-0.00003283,0.00006890,0.00004989,-0.00000047, -0.00001315,-0.00001135,-0.00001019,0.00000332,0.00000367,0.00000940,0 .00002268,-0.00010179,-0.00030939,-0.00022718,-0.00017343,-0.00376536, -0.00016065,-0.00124047,0.00016760,0.00013426,0.00009985,-0.00009921,0 .00002023,-0.00004928,-0.00004383,0.00002756,0.00003944,0.00001001,-0. 00000007,-0.00000225,0.00000343,0.00009538,0.00006228,0.00001586,-0.00 005687,-0.00004755,-0.00001817,-0.00004200,-0.00001615,0.00000157,0.00 002712,0.00001965,-0.00000429,-0.00000571,-0.00000016,-0.00000024,-0.0 0000473,-0.00000145,-0.00000145,-0.00000347,-0.00000649,0.00200013,-0. 05150357,-0.00407481,-0.00291662,0.00233891,0.00274058,-0.00066648,-0. 00147650,0.00181730,-0.00027830,0.00024740,-0.00011461,-0.01105318,0.0 0192269,0.01071048,0.00015829,0.05624410,0.00003060,0.00000216,-0.0000 0373,0.00006350,0.00000428,-0.00001847,0.00000224,0.00000712,0.0000051 9,0.00000324,0.00001031,-0.00000004,-0.00000775,-0.00000477,-0.0000009 1,0.00000152,0.00000054,0.00000090,-0.00000243,-0.00000109,-0.00000054 ,-0.00000108,0.00000036,-0.00000064,-0.00000445,-0.00000009,0.00000455 ,-0.00004247,0.00000269,0.00001843,-0.00005994,-0.00002477,-0.00000538 ,-0.00001491,-0.00000554,-0.00000438,0.00000942,0.00000029,0.00000093, -0.00000458,-0.00001227,-0.00000258,0.00000061,0.00000376,0.00000103,0 .00000879,-0.00000490,-0.00000712,-0.00000550,-0.00000110,0.00000365,- 0.00000867,0.00000464,0.00000496,0.00000528,0.00000265,-0.00000455,-0. 00000031,0.00000002,-0.00000142,0.00000311,0.00000105,-0.00000698,-0.0 0000220,0.00000049,0.00000322,0.00006326,0.00008803,-0.00017048,0.0002 9284,-0.00005532,0.00080785,0.00002774,0.00005877,-0.00010335,0.000050 94,0.00001344,-0.00007478,0.00003016,0.00000440,0.00004443,-0.00001708 ,0.00003005,0.00002181,-0.00005311,0.00002565,0.00001428,0.00000372,-0 .00000063,-0.00001368,-0.00002161,-0.00000272,0.00000295,0.00003599,-0 .00002203,-0.00007229,-0.00035616,-0.00030650,-0.00013164,-0.00372682, -0.00080011,-0.00025097,-0.00015107,-0.00000194,0.00004159,0.00019391, -0.00005714,0.00003115,-0.00006405,-0.00000452,0.00004855,0.00002251,0 .00000985,-0.00000488,-0.00000121,0.00010359,0.00006935,0.00001982,-0. 00006547,-0.00005024,-0.00001649,-0.00005200,-0.00001738,0.00000180,0. 00002924,0.00001518,-0.00000536,-0.00000724,-0.00000007,0.00000002,-0. 00000484,-0.00000047,-0.00000116,-0.00000391,-0.00000596,0.13129148,0. 00373517,-0.16575910,0.00400419,-0.00307748,-0.00137979,-0.00023795,0. 00062460,0.00005570,-0.00015164,-0.00005502,-0.00053463,-0.00754674,-0 .00064821,0.00782801,-0.13807792,-0.00722482,0.19437452,0.00003980,0.0 0000279,-0.00000456,0.00008862,0.00000824,-0.00002669,0.00000241,0.000 00848,0.00000747,0.00000409,0.00001461,-0.00000070,-0.00001021,-0.0000 0636,-0.00000124,0.00000209,0.00000131,0.00000078,-0.00000322,-0.00000 171,-0.00000060,-0.00000148,0.00000043,-0.00000079,-0.00000647,0.00000 027,0.00000687,-0.00005675,0.00000446,0.00002437,-0.00009097,-0.000028 89,-0.00000987,-0.00001919,-0.00000624,-0.00000565,0.00001152,-0.00000 084,0.00000168,-0.00000551,-0.00001711,-0.00000306,0.00000053,0.000005 14,0.00000122,0.00001286,-0.00000726,-0.00000735,-0.00000923,-0.000000 02,0.00000256,-0.00001233,0.00000726,0.00000586,0.00000869,0.00000216, -0.00000455,-0.00000034,0.00000037,-0.00000174,0.00000406,0.00000085,- 0.00000854,-0.00000252,0.00000043,0.00000366,0.00014154,0.00011534,-0. 00020703,0.00094697,0.00038457,0.00096320,-0.00014350,-0.00011011,-0.0 0018264,0.00008660,0.00002679,-0.00008769,0.00004250,0.00000302,0.0000 4787,-0.00000832,0.00003214,0.00000081,-0.00006108,0.00006873,0.000052 17,0.00000635,-0.00000247,-0.00001676,-0.00002739,0.00000196,0.0000072 6,-0.00004527,0.00000235,-0.00007144,-0.00037141,-0.00034401,-0.000032 56,-0.00202090,0.00269492,-0.00034536,-0.00001917,0.00009697,0.0000209 6,-0.00002767,-0.00008890,0.00000390,-0.00009204,0.00000951,0.00007691 ,0.00002852,0.00000979,-0.00000673,-0.00000292,0.00018384,0.00011746,0 .00003640,-0.00012430,-0.00008083,-0.00002489,-0.00009043,-0.00002746, -0.00000045,0.00006307,0.00002061,-0.00001807,-0.00001746,0.00000438,0 .00000241,-0.00001500,-0.00000036,-0.00000510,-0.00000360,-0.00001655, -0.00105190,0.00039949,-0.00099783,0.00291870,-0.01805276,0.00159899,- 0.05490581,0.01805508,-0.00491689,-0.00376848,0.03468759,-0.00611545,- 0.00506291,-0.00198574,0.00125719,0.00012138,0.00010155,0.00018604,0.0 5526302,-0.00002950,-0.00000185,0.00000428,-0.00005730,-0.00001124,0.0 0001770,-0.00000175,-0.00001164,-0.00000145,-0.00000305,-0.00001552,0. 00000070,0.00000724,0.00000667,0.00000053,-0.00000152,-0.00000110,0.00 000018,0.00000154,0.00000178,0.00000022,0.00000118,-0.00000098,0.00000 076,0.00000517,-0.00000019,-0.00000564,0.00003954,0.00000183,-0.000016 25,0.00005659,0.00002976,0.00000574,0.00001471,0.00001179,0.00000013,- 0.00000912,-0.00000193,0.00000013,0.00000381,0.00001851,0.00000074,0.0 0000023,-0.00000537,-0.00000037,-0.00000888,0.00000139,0.00000373,0.00 000662,0.00000359,-0.00000197,0.00000810,-0.00000253,-0.00000389,-0.00 000645,-0.00000503,0.00000382,0.00000143,0.00000092,0.00000212,-0.0000 0347,-0.00000143,0.00000578,0.00000145,-0.00000116,-0.00000269,-0.0000 7268,-0.00008452,0.00014816,-0.00046800,-0.00011351,-0.00035562,-0.000 00852,0.00000692,0.00003934,-0.00005772,-0.00001752,0.00004568,-0.0000 1985,-0.00001200,-0.00003958,0.00001996,-0.00002338,-0.00001430,0.0000 2878,-0.00001929,-0.00001144,-0.00000503,-0.00000362,0.00000988,0.0000 2047,-0.00000001,-0.00000537,0.00001039,0.00001625,0.00000466,0.000220 81,0.00021033,-0.00000448,0.00062589,-0.00037907,-0.00000335,0.0000931 2,0.00000115,0.00000722,-0.00006425,0.00004156,-0.00001190,0.00006403, 0.00001050,-0.00004278,-0.00002181,-0.00001264,0.00000531,-0.00000038, -0.00012798,-0.00006800,-0.00002274,0.00009327,0.00004798,0.00001549,0 .00006988,0.00001226,-0.00000158,-0.00005406,-0.00000832,0.00001566,0. 00001405,-0.00000603,-0.00000284,0.00001192,-0.00000029,0.00000416,-0. 00000070,0.00001259,-0.00021215,0.00112931,-0.00047235,0.00424945,-0.0 1669134,0.00281525,0.01732692,-0.29616751,0.04080168,0.00065576,-0.009 22927,0.00202489,0.00057176,0.00133578,0.00041253,0.00004702,0.0001358 2,0.00008798,-0.01605810,0.31647564,-0.00000016,0.,-0.00000007,0.00000 177,0.00000396,-0.00000035,-0.00000031,0.00000387,-0.00000145,0.000000 05,0.00000299,-0.00000072,-0.00000006,-0.00000088,0.00000042,0.0000000 4,0.00000044,-0.00000065,0.00000037,-0.00000036,0.00000029,-0.00000006 ,0.00000021,-0.00000010,-0.00000104,0.00000023,0.00000138,0.00000007,- 0.00000166,0.00000024,-0.00000238,-0.00000171,0.00000077,-0.00000075,- 0.00000423,0.00000218,0.00000033,0.00000080,-0.00000076,0.00000034,-0. 00000364,0.00000070,-0.00000040,0.00000069,-0.00000017,-0.00000218,0.0 0000097,-0.00000128,0.00000156,-0.00000049,0.00000128,0.00000140,-0.00 000099,0.00000027,-0.00000092,0.00000091,-0.00000017,0.00000010,-0.000 00011,-0.00000001,0.00000006,-0.00000012,-0.00000037,-0.00000014,-0.00 000015,0.00000018,0.00000167,0.00001117,-0.00001544,0.00004009,-0.0000 0154,-0.00001053,-0.00001734,-0.00002506,-0.00000832,0.00000505,0.0000 0671,-0.00000508,-0.00000215,-0.00000460,-0.00000016,0.00000741,-0.000 00069,0.00000155,0.00000179,0.00000434,0.00000353,-0.00000104,-0.00000 225,0.00000011,-0.00000179,0.00000146,0.00000185,0.00000488,-0.0000119 9,0.00000479,-0.00002824,-0.00001659,0.00001921,-0.00002358,-0.0001095 0,0.00014792,0.00002622,0.00001261,0.00001307,-0.00002329,-0.00000267, -0.00001087,-0.00000367,-0.00000001,0.00000484,0.00000029,0.00000086,- 0.00000019,-0.00002325,0.00004964,0.00004933,0.00002632,-0.00004271,-0 .00002810,0.00001028,-0.00001556,-0.00001710,-0.00000503,0.00002035,0. 00000773,-0.00000950,-0.00000551,0.00000575,0.00000423,-0.00000703,-0. 00000141,-0.00000522,0.00000279,-0.00001222,-0.00082302,0.00111023,-0. 00157383,0.00151777,-0.02154985,0.00442997,-0.00505712,0.04036843,-0.0 5495266,-0.00059071,0.00197219,0.00059382,0.00012096,0.00010534,-0.000 16460,-0.00001443,-0.00044485,-0.00008972,0.00247851,-0.05187480,0.076 44942,-0.00003007,-0.00000487,0.00000018,-0.00006989,0.00002361,0.0000 2983,-0.00000755,0.00001244,-0.00000906,-0.00000581,-0.00000084,0.0000 0004,0.00000823,0.00000221,0.00000176,-0.00000336,-0.00000027,-0.00000 643,0.00000433,-0.00000060,0.00000090,0.00000117,0.00000041,-0.0000004 4,-0.00000775,0.00000126,0.00000410,0.00004466,-0.00002476,-0.00002874 ,0.00007141,-0.00003518,-0.00001153,0.00001153,-0.00001571,0.00001086, -0.00000434,0.00000442,-0.00000284,0.00000900,0.00000040,0.00000387,-0 .00000124,-0.00000294,-0.00000160,-0.00000594,0.00001321,0.00001824,0. 00000046,-0.00000339,-0.00000887,0.00000932,-0.00000873,-0.00000842,-0 .00000009,0.00000095,0.00000462,-0.00000200,-0.00000196,0.00000174,-0. 00000002,0.00000183,0.00000403,0.00000149,-0.00000073,-0.00000313,-0.0 0017221,-0.00000492,0.00004860,0.00046233,0.00040237,0.00015716,-0.000 04031,0.00001337,-0.00002468,0.00005447,0.00002264,0.00004592,-0.00007 080,0.00006509,0.00005469,-0.00005672,0.00005439,0.00005807,-0.0000077 3,0.00001301,0.00000266,0.00000253,-0.00000639,-0.00001114,0.00000903, 0.00000098,-0.00000017,-0.00003877,-0.00003632,-0.00002286,-0.00068093 ,-0.00012895,-0.00008136,0.00010644,-0.00097253,-0.00033900,-0.0000271 7,-0.00004981,-0.00002136,0.00001914,0.00000084,-0.00000150,-0.0000073 8,-0.00004239,-0.00002530,-0.00000333,0.00001704,0.00000267,-0.0003842 6,0.00026031,0.00057691,0.00021729,-0.00010409,-0.00013618,0.00022310, 0.00005376,-0.00024967,0.00002748,-0.00038794,-0.00021433,0.00002737,0 .00004732,-0.00000180,0.00004080,0.00008985,0.00003563,-0.00000908,0.0 0002166,0.00004183,0.00011377,0.00157072,-0.00073039,-0.00335205,0.004 03565,0.00301935,-0.01910511,-0.01758535,-0.02371214,-0.12781004,-0.07 530293,-0.10115766,0.00321871,0.00235360,0.00304509,0.00003374,0.00001 598,0.00000313,0.00154877,0.00019980,0.00015529,0.13423427,0.00003842, 0.00000695,0.00000077,0.00011285,-0.00001175,-0.00004412,0.00000796,-0 .00000949,0.00000866,0.00000742,0.00000564,-0.00000398,-0.00001164,-0. 00000376,-0.00000102,0.00000399,0.00000330,0.00000485,-0.00000473,-0.0 0000025,-0.00000043,-0.00000173,-0.00000072,0.00000062,0.00000024,0.00 000093,0.00000232,-0.00006326,0.00002913,0.00004096,-0.00012320,0.0000 3752,0.00000881,-0.00001751,0.00001386,-0.00000854,0.00000581,-0.00000 692,0.00000339,-0.00000918,-0.00000458,-0.00000089,0.00000088,0.000003 08,0.00000061,0.00000806,-0.00002021,-0.00002765,-0.00000178,0.0000074 8,0.00001264,-0.00001351,0.00001374,0.00001266,0.00000199,-0.00000264, -0.00000605,0.00000366,0.00000355,-0.00000177,0.00000029,-0.00000399,- 0.00000558,-0.00000196,-0.00000001,0.00000412,0.00043553,0.00027089,-0 .00040337,-0.00077818,-0.00126290,-0.00073236,0.00002226,-0.00015267,0 .00005624,-0.00002360,-0.00005002,-0.00004528,0.00005432,-0.00012740,- 0.00000235,0.00003107,-0.00000128,0.00002459,0.00004423,-0.00001898,-0 .00000599,-0.00000605,-0.00000712,0.00001144,-0.00003299,0.00003047,0. 00002731,0.00008621,-0.00001212,0.00002515,-0.00026961,0.00089076,0.00 046493,0.00166971,0.00102945,0.00088444,0.00021533,0.00019326,0.000094 30,-0.00019615,0.00000551,-0.00003245,-0.00000953,0.00007893,0.0000370 6,0.00000108,-0.00002475,-0.00000219,0.00019646,0.00020603,0.00001004, -0.00002932,-0.00026975,-0.00006108,-0.00012273,-0.00011066,0.00003049 ,-0.00003603,0.00013329,0.00005079,-0.00003204,-0.00003369,0.00000814, -0.00000724,-0.00003617,-0.00000687,-0.00000911,0.00000673,-0.00002250 ,0.00200470,-0.00591990,0.00176873,0.00236306,-0.00140279,-0.00131128, 0.00790831,0.00679059,0.00743430,-0.07355662,-0.12782871,-0.09843017,- 0.01951263,-0.01843660,-0.01867737,-0.00013356,-0.00015939,-0.00008438 ,-0.00061382,0.00084562,0.00040550,0.07826490,0.13407034,0.00001488,0. 00000434,0.00000228,0.00004288,-0.00002190,-0.00002163,0.00000638,-0.0 0001051,0.00000377,0.00000459,-0.00000668,-0.00000209,-0.00000510,0.00 000059,-0.00000005,0.00000186,-0.00000026,0.00000559,-0.00000258,0.000 00145,-0.00000019,-0.00000077,-0.00000084,0.00000064,0.00000641,-0.000 00193,-0.00000473,-0.00002493,0.00002166,0.00002379,-0.00004858,0.0000 3528,0.00002101,-0.00000636,0.00001293,-0.00000576,0.00000193,-0.00000 289,0.00000102,-0.00000636,0.00000854,0.00000023,0.00000074,-0.0000006 1,-0.00000016,-0.00000526,-0.00001288,-0.00002911,0.00001111,0.0000022 8,0.00001808,-0.00000163,0.00000569,0.00001058,-0.00000830,0.00000151, -0.00000652,0.00000202,0.00000142,-0.00000132,-0.00000057,-0.00000105, -0.00000396,-0.00000200,0.00000033,0.00000389,0.00026104,-0.00005627,- 0.00006350,-0.00028724,-0.00033997,-0.00012412,0.00004351,0.00001831,0 .00000613,-0.00008314,-0.00000300,-0.00006785,0.00003168,-0.00002784,- 0.00007788,-0.00017229,-0.00002540,-0.00020597,0.00000340,-0.00001086, 0.00000686,0.00000168,0.00001166,0.00001910,-0.00001183,-0.00000555,-0 .00000031,0.00002538,0.00001469,0.00002381,-0.00029723,0.00041270,-0.0 0001537,0.00024866,-0.00021488,0.00003451,-0.00000615,0.00002415,0.000 03229,0.00002445,-0.00000372,0.00000173,0.00002519,0.00002548,0.000032 41,0.00000036,-0.00001679,-0.00000405,0.00046412,-0.00018040,-0.000268 72,-0.00037033,0.00005983,-0.00007866,-0.00014722,-0.00000983,0.000104 83,0.00000024,0.00013446,0.00010749,0.00002297,0.00000348,-0.00000873, -0.00002656,-0.00002425,-0.00002050,0.00000144,-0.00001767,0.00000137, 0.00023549,0.00254140,0.00040634,0.00064493,0.00028704,-0.00025544,-0. 00137546,-0.00062555,0.00092677,-0.09453673,-0.09317021,-0.16571557,0. 00317776,0.00495341,0.00516122,-0.00007209,-0.00005447,0.00001527,-0.0 0016361,0.00010152,0.00017283,0.09801174,0.09843373,0.19698795,0.00002 755,0.00000004,-0.00000438,0.00004974,0.00001149,-0.00002053,-0.000003 98,0.00000135,0.00001217,0.00000022,0.00000764,-0.00000056,-0.00000637 ,-0.00000316,-0.00000135,-0.00000020,-0.00000078,-0.00000031,-0.000002 47,-0.00000120,-0.00000068,-0.00000088,0.00000014,-0.00000111,-0.00000 271,0.00000017,0.00000409,-0.00003757,-0.00000182,0.00001017,-0.000089 22,-0.00002975,-0.00003968,-0.00000694,-0.00000021,-0.00000739,0.00000 635,-0.00000112,0.00000235,-0.00000216,-0.00000877,-0.00000377,0.00000 091,0.00000285,0.00000110,0.00001358,-0.00000406,0.00000220,-0.0000117 8,0.00000077,-0.00000313,-0.00001044,0.00000561,0.00000191,0.00001090, -0.00000019,-0.00000325,-0.00000062,0.00000028,-0.00000049,0.00000368, 0.00000111,-0.00000628,-0.00000176,-0.00000004,0.00000205,-0.00001757, -0.00017002,0.00011956,0.00239261,-0.00164518,0.00695527,0.00047873,0. 00013018,-0.00004260,0.00013749,-0.00010850,0.00014926,0.00012324,0.00 007026,0.00003460,0.00003162,0.00018317,-0.00004543,-0.00005587,0.0000 7075,-0.00002145,0.00006163,0.00005758,-0.00026054,0.00000070,-0.00000 939,-0.00001638,0.00023064,0.00058491,-0.00128142,-0.00012264,-0.00010 546,-0.00070801,-0.01265974,0.00341886,0.03400295,-0.00019674,0.000163 18,-0.00013825,-0.00003631,-0.00012689,0.00006709,-0.00012683,0.000012 29,-0.00008864,-0.00000666,0.00002796,0.00002112,-0.00007063,0.0001387 7,0.00004665,0.00004255,-0.00005246,-0.00007431,0.00002767,-0.00003190 ,-0.00002324,0.00000238,-0.00001111,-0.00000453,-0.00000034,0.00000035 ,-0.00000244,0.00000145,0.00000090,0.00000162,-0.00000089,-0.00000668, -0.00000314,-0.00111975,0.00347399,-0.02247858,0.00151702,-0.00208721, -0.00068016,0.00025396,-0.00039487,-0.00059156,0.00232010,-0.00250700, -0.00072276,-0.05094003,0.00285296,-0.02092129,0.00010173,0.00054688,- 0.00091836,0.00005822,0.00002918,0.00022196,0.00054494,0.00009734,0.00 041728,0.06457443,-0.00000474,-0.00000117,0.00000002,-0.00001344,0.000 00737,0.00001012,-0.00000249,0.00000476,0.00000240,-0.00000178,-0.0000 0077,0.00000257,0.00000278,0.00000092,-0.00000082,-0.00000103,-0.00000 140,-0.00000113,0.00000022,0.00000005,-0.00000042,0.00000052,0.0000001 4,-0.00000030,0.00000042,0.00000005,0.00000137,0.00000646,-0.00000462, -0.00000915,-0.00000491,0.00001218,-0.00000809,0.00000178,-0.00000412, -0.00000137,0.00000052,0.00000133,-0.00000050,0.00000113,-0.00000057,- 0.00000381,0.00000092,-0.00000030,0.00000156,0.00000414,0.00000430,0.0 0001460,-0.00000655,0.00000090,-0.00000990,-0.00000095,-0.00000142,-0. 00000503,0.00000354,-0.00000388,0.00000333,0.00000018,0.00000012,0.000 00118,-0.00000063,-0.00000001,0.00000259,0.00000112,-0.00000035,-0.000 00215,-0.00011647,-0.00026026,0.00028318,-0.00030455,0.00267021,-0.003 33933,-0.00023099,-0.00004016,-0.00005015,0.00001148,0.00004079,-0.000 03811,-0.00000759,0.00000236,-0.00005934,0.00014724,-0.00006488,0.0000 0847,0.00001482,-0.00000265,0.00002441,-0.00003467,-0.00005059,0.00010 185,0.00001613,-0.00001076,-0.00001181,0.00003145,-0.00027898,0.000705 00,0.00046447,-0.00017331,0.00000323,0.00645223,0.00009648,-0.01574024 ,0.00004554,-0.00012256,0.00006358,0.00006775,-0.00001074,-0.00010438, 0.00002969,-0.00001046,0.00004028,0.00001117,-0.00000209,-0.00001148,- 0.00006381,0.00004402,0.00018447,0.00006008,-0.00000166,-0.00009925,0. 00005474,0.00001987,-0.00006831,-0.00001668,-0.00002585,0.00001655,0.0 0000826,0.00000976,-0.00000519,0.00000266,0.00000274,-0.00000261,-0.00 000245,-0.00001231,-0.00000568,-0.00238077,0.00263438,-0.01501652,-0.0 0001512,-0.00072717,-0.00012151,-0.00088315,-0.00071642,0.00060953,0.0 0065559,-0.00129751,0.02992761,0.00263524,-0.05745680,0.04257858,0.000 47389,0.00130989,0.00030671,0.00025090,-0.00009740,-0.00004181,-0.0007 3835,0.00089586,0.00034257,-0.00448354,0.06055702,-0.00002694,-0.00000 154,0.00000247,-0.00006801,-0.00000443,0.00002272,0.00000174,0.0000037 3,-0.00001492,-0.00000117,-0.00000587,-0.00000081,0.00000590,0.0000023 6,0.00000247,-0.00000087,-0.00000003,-0.00000092,0.00000354,0.00000087 ,0.00000112,0.00000073,0.00000012,0.00000054,0.00000281,-0.00000055,-0 .00000443,0.00004060,-0.00000662,-0.00001322,0.00011190,0.00000366,0.0 0003201,0.00000891,-0.00000685,0.00001136,-0.00000575,0.00000387,-0.00 000384,0.00000353,0.00000645,0.00000634,-0.00000164,-0.00000261,-0.000 00231,-0.00001691,0.00000594,-0.00000762,0.00001557,-0.00000349,0.0000 0869,0.00001315,-0.00000775,-0.00000014,-0.00001183,0.00000412,0.00000 038,-0.00000058,-0.00000140,0.00000034,-0.00000170,0.00000121,0.000001 97,0.00000023,-0.00000026,-0.00000023,-0.00013199,0.00017395,-0.000160 00,-0.00532794,0.00073406,-0.00005712,-0.00026992,-0.00040299,0.000464 91,-0.00028653,0.00030996,-0.00015088,-0.00009279,-0.00004580,0.000009 64,0.00001242,-0.00005815,0.00001164,0.00006977,-0.00007824,-0.0000529 9,0.00001758,-0.00001114,0.00013997,-0.00000603,0.00000719,0.00001101, 0.00112034,-0.00062239,0.00138362,0.00060594,0.00065119,0.00071144,0.0 1137376,-0.00232646,-0.01619789,0.00007126,-0.00012811,0.00005791,0.00 009433,0.00000815,-0.00010851,0.00001737,-0.00004635,0.00009707,-0.000 00404,-0.00001734,0.00000475,0.00003711,-0.00017076,-0.00011456,-0.000 04808,0.00006340,0.00008720,-0.00001142,0.00003829,0.00004043,-0.00000 269,-0.00000286,-0.00001276,0.00000080,0.00000098,0.00000273,-0.000000 82,0.00000064,0.00000002,0.00000132,0.00000775,0.00000603,-0.00111006, 0.00232107,-0.00943323,0.00073346,-0.00073338,-0.00029709,0.00019911,0 .00111208,-0.00090634,-0.00129297,0.00041059,-0.00481701,-0.01409171,0 .03895067,-0.30877825,-0.00006857,-0.00020492,0.00095526,-0.00019681,- 0.00001696,0.00009744,0.00011720,-0.00010261,0.00121975,0.01008256,-0. 03980944,0.33378281,0.00001536,0.00000152,-0.00000187,0.00002870,0.000 00204,-0.00001144,0.00000196,0.00000596,-0.00000139,0.00000233,0.00000 622,-0.00000151,-0.00000435,-0.00000325,0.00000035,0.00000085,0.000000 56,0.00000049,-0.00000062,-0.00000062,0.00000015,-0.00000075,0.0000003 6,-0.00000025,-0.00000217,-0.00000034,0.00000210,-0.00001995,0.0000006 8,0.00001187,-0.00002176,-0.00001773,0.00000296,-0.00000840,-0.0000064 0,0.00000142,0.00000511,0.00000149,-0.00000067,-0.00000245,-0.00000725 ,0.00000151,-0.00000039,0.00000210,-0.00000058,0.00000057,-0.00000261, -0.00001133,0.00000205,-0.00000266,0.00000796,-0.00000236,0.00000121,0 .00000505,-0.00000031,0.00000487,-0.00000452,-0.00000070,-0.00000067,- 0.00000149,0.00000205,0.00000106,-0.00000448,-0.00000154,0.00000069,0. 00000275,0.00003992,0.00005194,-0.00009661,0.00018459,0.00005006,0.000 10750,0.00004386,0.00003795,0.00000761,0.00002093,0.00001185,-0.000039 96,0.00000667,0.00001080,0.00002375,-0.00002581,0.00001237,0.00001019, -0.00001659,0.00000085,0.00000078,0.00000411,0.00000512,-0.00000257,-0 .00001405,-0.00000271,0.00000223,-0.00000449,-0.00000716,0.00001242,-0 .00011641,-0.00011753,0.00002012,-0.00029609,-0.00003194,0.00000505,-0 .00010287,-0.00003041,-0.00000721,0.00010047,-0.00001651,0.00001072,-0 .00003287,-0.00001039,0.00002909,0.00001257,0.00000710,-0.00000413,0.0 0002424,0.00002174,-0.00001598,-0.00001318,-0.00001605,0.00000745,-0.0 0002064,-0.00002631,0.00001342,0.00000536,0.00001501,-0.00000443,-0.00 000260,-0.00000398,0.00000130,-0.00000055,-0.00000153,0.00000086,0.000 00054,0.00000129,0.00000090,0.00123135,0.00315389,0.00185978,-0.050143 82,0.00158245,-0.01319108,0.00428962,0.00768320,-0.01035077,0.00073718 ,0.00013998,-0.00080162,0.00057813,-0.00007045,0.00025334,-0.00018430, 0.00006265,-0.00025334,0.00079414,-0.00031665,0.00020874,-0.00010674,- 0.00007000,0.00002303,-0.00001237,-0.00009498,0.00002433,0.06649257,-0 .00001836,-0.00000117,0.00000267,-0.00003296,-0.00000394,0.00001003,-0 .00000122,-0.00000708,-0.00000115,-0.00000202,-0.00000698,0.00000018,0 .00000459,0.00000330,0.00000026,-0.00000076,-0.00000029,-0.00000019,0. 00000105,0.00000071,0.00000022,0.00000067,-0.00000036,0.00000045,0.000 00288,0.00000013,-0.00000300,0.00002401,0.00000068,-0.00001049,0.00002 909,0.00002009,0.00000306,0.00000930,0.00000677,0.00000061,-0.00000618 ,-0.00000143,0.00000019,0.00000268,0.00000851,0.00000085,-0.00000028,- 0.00000235,-0.00000041,-0.00000498,0.00000210,0.00000535,0.00000273,0. 00000178,-0.00000344,0.00000490,-0.00000197,-0.00000350,-0.00000289,-0 .00000281,0.00000382,0.00000055,0.00000039,0.00000095,-0.00000224,-0.0 0000117,0.00000448,0.00000146,-0.00000043,-0.00000225,-0.00002399,-0.0 0004686,0.00007742,-0.00021306,-0.00007467,-0.00012684,-0.00006710,-0. 00006771,-0.00002107,-0.00002758,-0.00000836,0.00003966,-0.00000795,-0 .00001163,-0.00003041,0.00002751,-0.00001449,-0.00000913,0.00002017,0. 00000282,0.00000408,-0.00000406,-0.00000470,0.00000455,0.00001233,0.00 000413,-0.00000087,0.00000551,0.00000106,-0.00001703,0.00010910,0.0001 5877,0.00000819,0.00031487,0.00017597,0.00006532,0.00014788,0.00005492 ,0.00001766,-0.00015394,0.00001472,-0.00001725,0.00003802,0.00001367,- 0.00002778,-0.00001508,-0.00000909,0.00000412,0.00001205,-0.00004622,- 0.00004402,-0.00001810,0.00003357,0.00002642,0.00000117,0.00002433,0.0 0001356,0.00000179,-0.00001112,-0.00000642,0.00000254,0.00000338,-0.00 000038,-0.00000125,0.00000185,0.00000051,0.00000154,0.00000183,0.00000 403,-0.00015235,-0.00402825,-0.00447011,-0.00162214,-0.11315891,0.1082 4026,-0.00043805,0.00890713,-0.01262321,0.00047914,-0.00061744,-0.0004 5859,-0.00053964,-0.00050671,-0.00012131,-0.00007043,-0.00014827,0.000 10737,0.00060928,0.00083406,-0.00069511,-0.00017455,0.00011674,-0.0001 1641,0.00015335,0.00005094,0.00005047,-0.00593216,0.13835698,-0.000002 92,0.00000013,0.00000025,-0.00000669,0.00000084,0.00000018,0.00000041, 0.00000281,-0.00000419,0.00000019,0.00000142,-0.00000163,0.00000016,-0 .00000071,0.00000107,-0.00000005,0.00000026,-0.00000022,0.00000085,-0. 00000015,0.00000058,-0.00000007,0.00000022,-0.00000002,-0.00000028,-0. 00000026,-0.00000010,0.00000511,-0.00000175,0.00000067,0.00001431,-0.0 0000656,0.00000682,0.00000027,-0.00000417,0.00000396,-0.00000028,0.000 00150,-0.00000135,0.00000060,-0.00000150,0.00000309,-0.00000099,0.0000 0024,-0.00000128,-0.00000651,0.00000122,-0.00000739,0.00000652,-0.0000 0243,0.00000642,0.00000413,-0.00000240,0.00000193,-0.00000419,0.000003 98,-0.00000170,-0.00000044,-0.00000077,-0.00000071,0.00000027,0.000000 33,-0.00000073,-0.00000035,0.00000032,0.00000096,0.00002356,0.00002804 ,-0.00005161,0.00002276,0.00000506,0.00000536,-0.00000080,-0.00000167, -0.00000740,-0.00000263,0.00001004,-0.00000901,-0.00000866,0.00000765, 0.00000488,-0.00003047,0.00001049,0.00000561,-0.00000092,0.00000073,0. 00000275,0.00000167,0.00000209,0.00000243,-0.00000474,0.00000002,0.000 00192,0.00000224,-0.00000726,0.00000212,-0.00003850,-0.00001642,0.0000 3131,-0.00009146,0.00003724,0.00007784,0.00000076,-0.00000212,0.000004 50,-0.00000818,-0.00000141,-0.00000240,0.00000020,-0.00000678,0.000005 90,0.00000036,0.00000189,-0.00000110,0.00002032,-0.00002079,-0.0000441 1,-0.00001831,0.00000932,0.00002715,-0.00001029,-0.00000412,0.00001950 ,0.00000341,0.00000470,-0.00001142,-0.00000180,-0.00000169,0.00000179, -0.00000006,-0.00000058,0.00000125,0.00000057,0.00000298,0.00000255,0. 00036873,-0.00186524,0.00062821,-0.00772658,0.11943638,-0.25278778,0.0 0038352,0.01092272,-0.01461077,0.00037706,-0.00067482,-0.00178467,0.00 022638,-0.00018445,0.00002476,0.00011153,-0.00035725,0.00018345,0.0002 6801,-0.00061982,0.00038273,-0.00033649,0.00009662,0.00003704,0.000075 96,-0.00008017,0.00003903,0.00075159,-0.12358097,0.26576120,0.00037877 ,0.00003368,-0.00003362,0.00077193,-0.00003010,-0.00027556,0.00004149, 0.00000562,0.00007764,0.00004771,0.00007657,0.00000272,-0.00009396,-0. 00004409,-0.00001973,0.00002148,0.00001018,0.00002290,-0.00003557,-0.0 0000657,-0.00001148,-0.00001285,0.00000007,-0.00000214,-0.00001730,0.0 0000116,0.00003571,-0.00053684,0.00011121,0.00024663,-0.00086793,-0.00 004869,-0.00010771,-0.00016776,0.00002319,-0.00007421,0.00009291,-0.00 002467,0.00002494,-0.00007266,-0.00008938,-0.00004004,0.00001738,0.000 03657,0.00001818,0.00019317,-0.00011123,-0.00005326,-0.00014200,0.0000 3596,-0.00001153,-0.00017124,0.00010519,0.00005980,0.00011101,-0.00002 782,-0.00003864,0.00000717,0.00001516,-0.00001071,0.00002742,-0.000003 00,-0.00005548,-0.00001324,0.00000360,0.00002444,0.00044817,0.00022607 ,-0.00044711,0.00238744,0.00027772,0.00109697,0.00009597,-0.00031827,0 .00002045,0.00049655,-0.00010742,-0.00032179,0.00044306,-0.00010135,0. 00020692,0.00021970,-0.00004668,0.00002035,-0.00015125,0.00012850,0.00 002510,0.00002036,-0.00001518,-0.00012205,-0.00010771,0.00000064,0.000 01131,-0.00031704,-0.00007978,0.00012268,-0.00119285,-0.00066989,0.000 03636,-0.00189581,-0.00026744,0.00015333,-0.00049287,0.00034336,0.0000 0701,0.00047263,-0.00036093,0.00005687,-0.00058908,0.00019422,0.000359 80,0.00017742,0.00002514,-0.00003774,0.00042641,0.00077388,0.00031081, -0.00015157,-0.00047680,-0.00032882,-0.00038960,-0.00043589,-0.0000212 5,0.00011971,0.00036246,0.00020485,-0.00002283,-0.00004746,0.00000451, -0.00004009,-0.00003699,-0.00001315,0.00001495,-0.00001226,-0.00002683 ,-0.07562996,0.01811603,-0.03198260,-0.06518453,0.03625359,0.00455092, 0.00469917,-0.00373788,-0.00113000,-0.00045894,0.00419271,0.00454836,- 0.00745391,0.01492861,-0.03531459,0.01312525,-0.00679676,0.01094374,-0 .00023550,-0.00148467,-0.00073284,0.00062300,-0.00006671,-0.00026314,- 0.00590408,-0.00251305,-0.00221327,-0.00347296,0.01374495,0.00132658,0 .20012582,-0.00021357,-0.00000949,0.00003564,-0.00035389,-0.00006809,0 .00009455,-0.00001091,-0.00007990,-0.00001765,-0.00001906,-0.00009754, -0.00000876,0.00004754,0.00004328,0.00000900,-0.00000930,-0.00000316,0 .00000152,0.00001186,0.00001084,0.00000512,0.00000681,-0.00000674,0.00 000552,0.00003291,-0.00000085,-0.00003564,0.00027496,0.00002536,-0.000 09198,0.00033703,0.00023283,0.00006788,0.00010256,0.00007844,0.0000121 1,-0.00006871,-0.00001604,-0.00000174,0.00002938,0.00011981,0.00001994 ,-0.00000458,-0.00003528,-0.00000906,-0.00010285,0.00000383,-0.0000243 8,0.00008441,0.00002315,0.00002387,0.00007853,-0.00002182,-0.00001414, -0.00006842,-0.00002096,0.00002053,0.00001211,0.00000648,0.00001188,-0 .00002432,-0.00001415,0.00003456,0.00000723,-0.00000866,-0.00001314,-0 .00020785,-0.00041989,0.00072014,-0.00175257,-0.00070657,-0.00105881,- 0.00075402,-0.00085875,-0.00029876,-0.00033465,-0.00003295,0.00027727, -0.00008639,-0.00014983,-0.00034181,0.00020511,-0.00016369,-0.00010692 ,0.00018998,0.00005371,0.00008405,-0.00003131,-0.00006161,0.00004722,0 .00011303,0.00003362,-0.00001035,0.00002696,-0.00000703,-0.00013985,0. 00094940,0.00144252,0.00006417,0.00258383,0.00174798,-0.00009146,0.001 59035,0.00067858,0.00027066,-0.00163034,0.00006639,-0.00020574,0.00039 719,0.00016860,-0.00020452,-0.00016383,-0.00010812,0.00003893,0.000123 35,-0.00058156,-0.00046903,-0.00017509,0.00044309,0.00031417,0.0000060 1,0.00031174,0.00014152,0.00000127,-0.00020677,-0.00006446,0.00004879, 0.00005032,-0.00001596,-0.00001159,0.00003650,0.00000064,0.00001464,0. 00001170,0.00005131,0.02036025,-0.09206977,0.03912514,0.01503981,-0.15 059633,-0.02549884,0.00999734,-0.03099456,-0.00211773,0.00646879,-0.00 308161,0.00193705,-0.00143565,0.00373616,-0.00406187,0.00196936,-0.005 38954,0.01193653,-0.00347613,-0.00202104,-0.00548045,-0.00055325,0.001 26799,-0.00018563,-0.00094713,-0.00013336,-0.00049813,0.01634196,-0.02 925935,-0.00624252,-0.11731354,0.33372871,0.00014736,0.00001912,-0.000 00860,0.00032659,-0.00002760,-0.00013636,0.00002496,0.00002118,0.00000 485,0.00002641,0.00002980,-0.00001603,-0.00004395,-0.00001973,0.000001 50,0.00000949,0.00000702,0.00001178,-0.00001093,-0.00000171,0.00000015 ,-0.00000694,-0.00000058,-0.00000023,-0.00000919,-0.00000220,0.0000149 6,-0.00020870,0.00005608,0.00013600,-0.00029548,-0.00004226,0.00002455 ,-0.00007799,-0.00001419,-0.00000490,0.00004107,-0.00000264,0.00000001 ,-0.00003064,-0.00003282,0.00000745,0.00000110,0.00001168,-0.00000208, 0.00001480,-0.00005900,-0.00012850,0.00001327,0.00000698,0.00007605,-0 .00003658,0.00003495,0.00005628,-0.00000150,0.00001544,-0.00004019,0.0 0000613,0.00000498,-0.00000758,0.00001320,-0.00000150,-0.00004020,-0.0 0001431,-0.00000010,0.00002450,0.00039287,0.00035825,-0.00064039,0.001 21459,0.00016856,0.00121728,-0.00010556,-0.00039367,-0.00019430,0.0001 5531,0.00011742,-0.00039479,0.00014771,-0.00006016,0.00011929,-0.00005 441,0.00006929,0.00004331,-0.00011070,0.00011863,0.00008684,0.00000887 ,-0.00001986,-0.00002766,-0.00009972,-0.00000292,0.00002045,-0.0000126 6,-0.00021325,0.00023190,-0.00101989,-0.00066088,0.00018923,-0.0041925 3,0.00079528,0.00121511,-0.00014047,0.00029421,0.00021306,0.00019521,- 0.00026015,-0.00007042,-0.00028065,0.00006777,0.00031383,0.00008652,0. 00001033,-0.00002902,0.00026839,0.00025945,-0.00003614,-0.00011307,-0. 00015569,0.00000253,-0.00024446,-0.00021585,0.00007882,0.00005736,0.00 014047,0.00003612,-0.00001118,-0.00002664,0.00000576,-0.00001331,-0.00 001085,-0.00000266,0.00000570,0.00000542,0.00000075,-0.01764813,0.0155 5853,-0.17457363,-0.00947916,-0.00972903,-0.10572598,0.01054915,-0.028 44298,0.00004462,0.00248634,0.00561026,-0.00089405,-0.01287916,0.00906 622,-0.03029159,-0.01501632,0.02295081,-0.03207288,-0.00260679,-0.0030 3658,-0.00320559,0.00049584,0.00006568,0.00034930,-0.00492533,-0.00247 421,-0.00033010,-0.01249996,0.02585538,0.00992015,0.04856787,-0.022861 47,0.32595625,0.00046836,0.00004384,-0.00003802,0.00094577,-0.00007456 ,-0.00034441,0.00005858,-0.00002031,0.00010061,0.00006186,0.00007360,0 .00000783,-0.00011521,-0.00004833,-0.00002780,0.00002745,0.00001228,0. 00003356,-0.00004623,-0.00000505,-0.00001650,-0.00001538,-0.00000158,- 0.00000070,-0.00000994,0.00000102,0.00003536,-0.00066580,0.00016171,0. 00030984,-0.00107397,0.00000248,-0.00012933,-0.00020406,0.00005970,-0. 00010216,0.00011012,-0.00003825,0.00003536,-0.00009602,-0.00008559,-0. 00005482,0.00002569,0.00004081,0.00002539,0.00026459,-0.00015233,-0.00 005441,-0.00019558,0.00005819,-0.00003159,-0.00023078,0.00014377,0.000 07291,0.00014734,-0.00005301,-0.00004154,0.00001221,0.00002311,-0.0000 1084,0.00002922,-0.00000709,-0.00006023,-0.00001271,0.00000370,0.00002 572,0.00054585,0.00013600,-0.00038399,0.00263771,-0.00035113,0.0016554 6,0.00011091,-0.00023472,-0.00007374,0.00052792,-0.00021566,-0.0003332 0,0.00056085,-0.00016359,0.00019234,0.00031811,-0.00005501,-0.00002271 ,-0.00016769,0.00012935,0.00002893,0.00000622,-0.00001724,-0.00013575, -0.00010204,0.00000173,0.00000477,-0.00014178,0.00000490,-0.00011984,- 0.00138273,-0.00040593,-0.00013340,-0.00325646,0.00143016,-0.00073300, -0.00051658,0.00041229,-0.00000792,0.00043272,-0.00040303,0.00010105,- 0.00063565,0.00028058,0.00037387,0.00019671,0.00000414,-0.00004353,0.0 0073920,0.00068859,0.00006749,-0.00039850,-0.00041529,-0.00026463,-0.0 0057460,-0.00044738,0.00008204,0.00018785,0.00043714,0.00026366,-0.000 00267,-0.00004094,-0.00000187,-0.00007244,-0.00003241,-0.00001744,0.00 003766,-0.00000672,0.00000030,0.00209391,-0.00483882,0.01071657,-0.170 50853,-0.06056698,0.05006928,-0.03997479,-0.00650090,0.00614849,0.0002 6325,-0.00442951,-0.00576867,0.00222349,-0.00045911,-0.00043749,-0.000 13619,0.00060606,-0.00171162,-0.00035030,-0.00104532,-0.00100358,-0.00 261330,0.00085749,0.00022064,-0.00065872,-0.00007347,-0.00026223,-0.01 930672,-0.00617043,0.00838038,-0.05020501,0.03884965,0.02068640,0.4829 1084,0.00000986,0.00000318,0.00000347,0.00003632,-0.00002933,-0.000020 37,0.00000529,-0.00002278,0.00000941,0.00000361,-0.00001709,-0.0000004 8,-0.00000375,0.00000532,-0.00000166,0.00000112,0.00000071,0.00000483, -0.00000336,0.00000231,-0.00000116,-0.00000031,-0.00000226,0.00000135, 0.00000623,-0.00000011,-0.00000417,-0.00002042,0.00002763,0.00001799,- 0.00005024,0.00005124,-0.00000040,-0.00000253,0.00002832,-0.00001158,- 0.00000144,-0.00000942,0.00000462,-0.00000551,0.00002127,-0.00000299,0 .00000272,-0.00000445,0.00000145,0.00001246,-0.00002125,-0.00001287,-0 .00000691,0.00001516,0.00000057,-0.00001305,0.00001559,0.00000634,0.00 000395,-0.00001413,-0.00000024,0.00000477,0.00000511,0.00000219,-0.000 00199,-0.00000414,-0.00000020,-0.00000021,-0.00000228,0.00000015,0.000 02511,-0.00007511,0.00010197,-0.00013194,-0.00014202,-0.00003825,-0.00 011319,-0.00014612,-0.00004877,-0.00001881,-0.00003728,0.00000032,0.00 004305,-0.00005149,-0.00003943,0.00006841,-0.00003079,-0.00003139,0.00 001397,0.00001800,0.00001631,-0.00000808,-0.00001424,-0.00000173,0.000 01200,0.00000451,-0.00000335,0.00000773,0.00000663,-0.00003036,0.00005 775,0.00026600,0.00001053,0.00022148,0.00055396,0.00007364,0.00018888, 0.00014886,0.00005500,-0.00014765,-0.00001647,-0.00002930,0.00001221,0 .00006946,0.00000487,-0.00001051,-0.00002501,0.00000236,0.00011697,-0. 00007764,-0.00011180,-0.00009382,0.00006575,0.00004895,-0.00006771,0.0 0002921,0.00004314,0.00002161,-0.00000419,0.00001632,0.00001262,0.0000 0789,-0.00000537,-0.00001200,0.00000584,-0.00000199,0.00000843,0.00000 129,0.00001358,0.00015554,0.00316172,-0.00204607,-0.02046734,-0.073084 73,0.02381644,-0.01588747,0.00217884,0.00419086,0.00077337,-0.00192035 ,-0.00232293,-0.00019062,-0.00108701,0.00025137,-0.00025679,-0.0003483 3,-0.00062166,0.00105573,0.00085876,0.00040759,-0.00082727,0.00048310, 0.00006373,0.00024575,0.00011249,0.00007070,-0.02022184,-0.00054706,0. 00769549,0.03532672,0.00772661,-0.00921511,0.01608177,0.11653411,0.000 04794,0.00000872,0.00000031,0.00011268,-0.00002412,-0.00005834,0.00001 110,-0.00000359,0.00000061,0.00001067,0.00000143,-0.00000936,-0.000015 73,-0.00000458,0.00000160,0.00000329,0.00000266,0.00000666,-0.00000403 ,0.00000065,0.00000052,-0.00000264,-0.00000100,0.00000056,0.00000223,- 0.00000132,0.00000124,-0.00007013,0.00003261,0.00005636,-0.00011537,0. 00001773,0.00001528,-0.00002368,0.00000608,-0.00000147,0.00001065,-0.0 0000330,0.00000015,-0.00001208,0.00000025,0.00000681,0.00000009,0.0000 0165,-0.00000263,-0.00000056,-0.00002917,-0.00006473,0.00001252,0.0000 0600,0.00003860,-0.00001184,0.00001546,0.00002642,-0.00000595,0.000004 83,-0.00001842,0.00000410,0.00000306,-0.00000283,0.00000361,-0.0000027 9,-0.00001297,-0.00000487,-0.00000019,0.00000986,0.00011921,0.00003534 ,-0.00009291,0.00029764,-0.00012844,0.00019427,-0.00004288,-0.00010307 ,-0.00005732,0.00002919,-0.00001385,-0.00009037,0.00006661,-0.00003734 ,-0.00001236,0.00004401,-0.00000969,-0.00001783,-0.00001315,0.00002449 ,0.00002312,0.00000313,-0.00000843,-0.00000958,-0.00002095,-0.00000031 ,0.00000326,-0.00000507,-0.00001053,-0.00002037,-0.00021690,0.00003809 ,0.00005181,-0.00064351,0.00050056,0.00005390,0.00003671,0.00011179,0. 00006280,-0.00002871,-0.00005369,-0.00002133,-0.00006346,0.00005405,0. 00007974,0.00001638,-0.00000868,-0.00000918,0.00021340,-0.00000307,-0. 00017074,-0.00014087,0.00002241,0.00007601,-0.00013769,-0.00005005,0.0 0009265,0.00004032,0.00004810,0.00000493,0.00000519,-0.00000318,0.0000 0031,-0.00001361,0.00000026,-0.00000095,0.00000888,0.00000622,0.000014 96,-0.00109019,0.00129809,-0.00257737,0.02273260,0.02870143,-0.1144422 8,-0.01898448,-0.00512830,0.00519806,-0.00019244,-0.00279352,-0.004696 94,0.00049304,-0.00085527,0.00073806,0.00004250,-0.00070487,0.00115814 ,-0.00063502,-0.00065923,-0.00054699,-0.00127110,0.00067898,0.00021182 ,0.00028727,0.00000726,0.00015871,0.03223291,0.00979554,-0.00863555,0. 01763749,-0.00908465,0.00387970,0.03706113,-0.04144025,0.29815821,0.00 019742,0.00002039,-0.00001173,0.00042664,-0.00004644,-0.00015861,0.000 02526,-0.00003233,0.00005749,0.00002642,0.00001878,0.00000481,-0.00004 869,-0.00001539,-0.00001391,0.00001256,0.00000472,0.00001795,-0.000022 86,-0.00000055,-0.00000797,-0.00000622,-0.00000214,0.00000050,0.000003 07,0.00000081,0.00001073,-0.00029106,0.00009040,0.00013720,-0.00052823 ,0.00007820,-0.00006477,-0.00008128,0.00005387,-0.00005778,0.00004116, -0.00002485,0.00001994,-0.00004312,-0.00002051,-0.00002987,0.00001299, 0.00001465,0.00001328,0.00011450,-0.00007400,-0.00002160,-0.00008549,0 .00003449,-0.00001786,-0.00010111,0.00006789,0.00002986,0.00006234,-0. 00003349,-0.00001490,0.00000937,0.00001349,-0.00000286,0.00000892,-0.0 0000717,-0.00002257,-0.00000498,0.00000036,0.00000951,0.00013517,-0.00 015066,0.00016526,0.00084718,-0.00048246,0.00038700,-0.00005496,-0.000 27401,-0.00001498,0.00018161,-0.00014588,-0.00008622,0.00029904,-0.000 15339,-0.00001801,0.00037806,-0.00011808,0.00001382,-0.00002885,0.0000 5921,0.00001480,-0.00001004,-0.00003198,-0.00007035,-0.00001715,0.0000 0900,-0.00000409,-0.00001757,-0.00000400,-0.00008537,-0.00029868,0.000 26404,-0.00011771,-0.00048062,0.00045653,0.00033659,0.00005606,0.00032 016,0.00004738,-0.00006142,-0.00015279,0.00000705,-0.00023041,0.000195 55,0.00012900,0.00006090,-0.00002490,-0.00000974,0.00038841,0.00034380 ,0.00002917,-0.00021693,-0.00017077,-0.00013974,-0.00029042,-0.0001877 9,0.00004512,0.00010218,0.00020791,0.00015356,0.00000712,-0.00001133,- 0.00000585,-0.00004255,-0.00001283,-0.00000979,0.00002398,-0.00000390, 0.00000581,-0.00075868,0.00022595,0.00020431,-0.00139671,0.00421658,-0 .00785465,-0.11237631,-0.00706939,0.07022362,-0.00997631,-0.00979683,0 .04135844,0.00075856,-0.00033783,-0.00173994,-0.00039162,0.00074783,0. 00029072,0.00223785,-0.00463806,0.00617906,0.00294362,-0.00094258,-0.0 0029680,-0.00035321,0.00086253,0.00090049,-0.00128817,-0.00172010,-0.0 0185670,0.00278600,0.00032957,0.00050784,0.00037859,-0.00030979,-0.007 94669,0.55425345,-0.00006532,-0.00000163,0.00001203,-0.00011855,-0.000 04130,0.00002499,0.00000088,-0.00003376,-0.00000932,-0.00000371,-0.000 04251,-0.00000410,0.00001331,0.00001621,0.00000334,-0.00000311,-0.0000 0130,0.00000295,0.00000352,0.00000504,0.00000140,0.00000187,-0.0000031 2,0.00000248,0.00001326,-0.00000146,-0.00001532,0.00008676,0.00001622, -0.00002047,0.00013579,0.00006860,0.00003295,0.00003103,0.00003332,0.0 0000373,-0.00002105,-0.00000616,-0.00000020,0.00000696,0.00005221,0.00 001000,-0.00000084,-0.00001463,-0.00000438,-0.00003096,-0.00000829,-0. 00002576,0.00003085,0.00000957,0.00001799,0.00002142,-0.00000193,0.000 00267,-0.00002448,-0.00000665,0.00000151,0.00000432,0.00000270,0.00000 364,-0.00000719,-0.00000410,0.00000880,0.00000132,-0.00000286,-0.00000 201,-0.00006863,-0.00012603,0.00020295,-0.00072415,-0.00009519,-0.0003 2167,-0.00014548,-0.00010080,-0.00004349,-0.00012873,-0.00001969,0.000 05559,-0.00004030,-0.00002160,-0.00008621,-0.00001462,-0.00001172,-0.0 0005642,0.00004402,-0.00000652,0.00001253,-0.00000642,-0.00000858,0.00 002490,0.00003371,0.00000051,-0.00000891,-0.00000567,0.00003840,-0.000 02735,0.00035556,0.00043078,0.00003699,0.00082204,0.00074353,-0.000246 69,0.00029573,0.00009659,0.00004938,-0.00024805,0.00005900,-0.00003297 ,0.00013224,0.00004102,-0.00005754,-0.00004801,-0.00003509,0.00000828, 0.00010884,-0.00039142,-0.00035948,-0.00013854,0.00030005,0.00025219,- 0.00003642,0.00016348,0.00011841,0.00002206,-0.00015317,-0.00008597,0. 00003856,0.00003297,-0.00001322,-0.00001287,0.00003599,0.00000840,0.00 002012,0.00000760,0.00005394,-0.00045672,-0.00419006,0.00171203,0.0048 6886,0.00758908,-0.01107250,0.00770655,-0.08381164,0.02852118,0.001618 74,0.00432595,-0.00847707,-0.00210088,-0.00158156,0.00070025,0.0018003 8,-0.00005487,-0.00119788,-0.01498117,0.00074645,0.03694646,0.00047093 ,0.00004982,0.00008232,0.00011736,-0.00010244,-0.00064414,-0.00142096, -0.00067821,-0.00211475,-0.00062575,0.00285062,0.00081637,-0.00180250, 0.00089882,-0.00316918,-0.14406519,0.13720387,-0.00011122,-0.00000343, 0.00001422,-0.00022680,-0.00001094,0.00004536,-0.00000095,0.00001095,- 0.00005739,-0.00000520,-0.00002370,-0.00002069,0.00002034,0.00000917,0 .00001514,-0.00000573,0.00000161,-0.00000442,0.00001501,0.00000262,0.0 0000799,0.00000162,-0.00000036,0.00000191,0.00000596,-0.00000260,-0.00 001119,0.00016323,-0.00001891,-0.00003181,0.00031036,-0.00000840,0.000 09245,0.00003907,-0.00002681,0.00005300,-0.00002530,0.00001322,-0.0000 1691,0.00001831,0.00003038,0.00004187,-0.00001127,-0.00001285,-0.00001 716,-0.00009860,0.00001273,-0.00008575,0.00009401,-0.00001501,0.000074 43,0.00006756,-0.00003113,0.00001624,-0.00006488,0.00003122,-0.0000121 9,-0.00000029,-0.00000534,-0.00000113,-0.00000493,-0.00000056,0.000004 17,-0.00000133,-0.00000121,0.00000502,-0.00007152,0.00010220,-0.000128 99,-0.00062934,0.00012008,-0.00067537,-0.00006325,-0.00002818,-0.00001 677,-0.00014362,0.00008659,-0.00000165,-0.00016227,0.00005546,-0.00004 338,-0.00019661,0.00005353,0.00002485,0.00005523,-0.00002949,0.0000115 9,0.00000793,0.00000451,0.00004723,0.00000239,-0.00000416,0.00000594,0 .00001652,-0.00006634,0.00007140,0.00024648,0.00003775,0.00028258,0.00 065117,-0.00049815,0.00082183,0.00019616,-0.00003860,0.00008387,-0.000 15671,0.00008441,-0.00007937,0.00014272,-0.00005737,-0.00002479,-0.000 04767,-0.00000627,-0.00000133,-0.00000385,-0.00038587,-0.00043428,-0.0 0003879,0.00027203,0.00039304,0.00001858,0.00012425,0.00016156,0.00000 956,-0.00016550,-0.00022416,-0.00000078,0.00001302,0.00001804,0.000016 04,0.00002712,0.00002083,0.00000269,0.00003740,0.00003869,-0.00011589, 0.00113690,-0.00280885,0.01005549,0.01047633,-0.04616876,0.02630907,0. 04969364,-0.20623997,0.00794247,0.00026513,-0.01122791,-0.00032185,-0. 00003434,0.00042249,0.00014864,-0.00109080,-0.00037909,0.01110773,0.01 038237,-0.02370494,0.00029591,0.00034858,0.00104529,0.00075766,-0.0007 9410,0.00026407,-0.00328318,-0.00409675,-0.00333102,-0.00060376,-0.007 23448,0.00042761,0.00011176,-0.00077960,-0.00062284,-0.07869768,-0.060 82986,0.32837721,-0.00007796,-0.00000849,0.00000501,-0.00015761,0.0000 2450,0.00006239,-0.00001282,0.00000949,-0.00001477,-0.00001199,-0.0000 0609,-0.00000043,0.00002003,0.00000654,0.00000444,-0.00000492,-0.00000 243,-0.00000725,0.00000793,-0.00000008,0.00000281,0.00000263,0.0000008 6,-0.00000052,-0.00000081,0.00000029,-0.00000365,0.00011113,-0.0000347 2,-0.00005764,0.00017170,-0.00001083,0.00001323,0.00003470,-0.00001651 ,0.00001705,-0.00001762,0.00000806,-0.00000625,0.00001782,0.00000652,0 .00000747,-0.00000469,-0.00000510,-0.00000377,-0.00004410,0.00003146,0 .00001875,0.00002994,-0.00001248,0.00000043,0.00004007,-0.00002716,-0. 00001572,-0.00002224,0.00001049,0.00000813,-0.00000310,-0.00000481,0.0 0000167,-0.00000417,0.00000195,0.00001039,0.00000236,-0.00000032,-0.00 000497,-0.00009510,-0.00002345,0.00007063,-0.00040986,0.00006415,-0.00 026918,0.00001387,0.00007880,0.00003209,-0.00007166,0.00003257,0.00006 660,-0.00009608,0.00003345,-0.00002556,-0.00004238,0.00000952,0.000004 21,0.00002443,-0.00002608,-0.00001194,0.00000017,0.00000471,0.00001900 ,0.00001604,0.00000008,-0.00000001,0.00001297,0.00000809,0.00002157,0. 00021066,0.00002715,-0.00000937,0.00056170,-0.00042755,-0.00000930,0.0 0003455,-0.00009997,-0.00001707,-0.00002614,0.00007097,-0.00000608,0.0 0009762,-0.00005845,-0.00006867,-0.00002951,0.00000557,0.00000755,-0.0 0017206,-0.00003233,0.00008900,0.00011048,0.00000487,-0.00002709,0.000 12565,0.00005027,-0.00005167,-0.00004520,-0.00004477,-0.00001966,-0.00 000821,0.00000033,0.00000193,0.00001685,-0.00000418,-0.00000007,-0.000 01310,-0.00000339,-0.00001530,0.00011351,-0.00023190,0.00016659,0.0037 5373,0.00123082,-0.00145169,-0.01778909,0.00586121,0.00315544,0.000224 37,-0.00188739,0.00274846,-0.00011939,0.00048522,0.00019581,0.00025736 ,0.00039710,0.00012482,0.00120108,0.00062652,-0.00221192,0.00010067,-0 .00006839,-0.00017896,-0.00008507,0.00003055,-0.00005484,-0.00059886,- 0.00042874,-0.00026075,-0.00106874,-0.00051119,-0.00025123,-0.00279947 ,-0.00026067,-0.00080150,-0.42348466,0.14145664,0.02170015,0.43963905, 0.00003434,0.00000144,-0.00000532,0.00006331,0.00001337,-0.00001521,0. 00000099,0.00001111,0.00000687,0.00000255,0.00001810,0.00000301,-0.000 00688,-0.00000719,-0.00000247,0.00000197,0.00000056,-0.00000020,-0.000 00252,-0.00000198,-0.00000117,-0.00000087,0.00000129,-0.00000092,-0.00 000406,0.00000067,0.00000604,-0.00004678,-0.00000209,0.00001238,-0.000 07744,-0.00001784,-0.00001728,-0.00001525,-0.00000986,-0.00000486,0.00 000965,0.00000126,0.00000116,-0.00000515,-0.00002234,-0.00000680,0.000 00132,0.00000698,0.00000308,0.00002003,0.00000120,0.00001498,-0.000019 21,-0.00000192,-0.00001222,-0.00001429,0.00000363,-0.00000152,0.000014 12,-0.00000041,0.00000035,-0.00000122,-0.00000037,-0.00000141,0.000002 67,0.00000109,-0.00000300,-0.00000007,0.00000128,0.00000027,0.00003276 ,0.00002604,-0.00004272,0.00018460,0.00003174,0.00012037,0.00004102,0. 00004041,0.00001221,0.00004875,-0.00000613,-0.00001484,0.00003003,-0.0 0000218,0.00002445,0.00003357,-0.00000615,0.00001125,-0.00001534,0.000 00299,-0.00000559,0.00000065,0.00000064,-0.00000867,-0.00000976,0.0000 0068,0.00000244,-0.00001498,0.00000366,0.00000033,-0.00011742,-0.00009 920,-0.00002795,-0.00033458,0.00005701,-0.00022105,-0.00009677,-0.0000 3124,-0.00001955,0.00007735,-0.00001411,0.00001333,-0.00005029,-0.0000 0600,0.00001896,0.00001934,0.00001111,-0.00000324,-0.00000555,0.000149 02,0.00012403,0.00002119,-0.00012060,-0.00010714,-0.00000508,-0.000067 16,-0.00003941,0.00000081,0.00008291,0.00005256,-0.00001335,-0.0000122 2,0.00000565,0.00000038,-0.00001532,-0.00000477,-0.00000477,-0.0000009 2,-0.00002000,0.00042923,-0.00030776,0.00005746,0.00286718,-0.00019832 ,-0.00026582,-0.01136728,0.00291915,0.00225353,-0.00016378,-0.00044846 ,0.00138505,0.00005629,0.00014336,0.00036057,0.00041385,-0.00026432,-0 .00009098,-0.00128852,0.00067834,0.00027267,0.00021071,-0.00007514,0.0 0006193,-0.00012901,0.00007317,-0.00021824,-0.00003343,0.00011628,0.00 061950,-0.00075676,0.00034405,0.00019438,0.00120959,-0.00074438,0.0016 4618,0.15877117,-0.06683064,0.00377723,-0.14440666,0.06420515,0.000020 23,-0.00000089,-0.00000469,0.00003448,0.00000948,0.00000075,-0.0000009 9,0.00000380,0.00000995,-0.00000007,0.00000992,0.00000662,-0.00000291, -0.00000317,-0.00000342,0.00000125,-0.00000056,-0.00000054,-0.00000242 ,-0.00000119,-0.00000176,-0.00000008,0.00000072,-0.00000072,-0.0000036 5,0.00000058,0.00000333,-0.00002731,-0.00000564,-0.00000167,-0.0000375 2,-0.00002175,-0.00001886,-0.00000812,-0.00000164,-0.00000939,0.000006 09,-0.00000045,0.00000290,-0.00000229,-0.00001278,-0.00001003,0.000002 00,0.00000404,0.00000421,0.00002006,0.00000488,0.00002907,-0.00002102, -0.00000106,-0.00002098,-0.00001143,0.00000213,-0.00000785,0.00001448, -0.00000391,0.00000492,-0.00000175,-0.00000041,-0.00000006,0.00000148, 0.00000187,-0.00000053,0.00000048,0.00000080,-0.00000192,0.00004911,0. 00005289,-0.00008679,0.00027399,0.00004396,0.00021136,0.00003601,0.000 02999,-0.00000256,0.00003755,0.00000724,-0.00001324,0.00001466,0.00000 988,0.00004336,-0.00003534,0.00001706,-0.00000746,-0.00002279,0.000008 12,-0.00000054,0.00000102,0.00000600,-0.00000751,-0.00000915,0.0000003 4,0.00000165,0.00000223,-0.00000843,-0.00000387,-0.00014033,-0.0001307 4,-0.00001515,-0.00038324,0.00007339,0.00003727,-0.00009544,-0.0000216 5,-0.00002885,0.00007220,-0.00002454,0.00002461,-0.00003835,-0.0000128 0,0.00001080,0.00001535,0.00000938,-0.00000026,-0.00002430,0.00006670, 0.00009091,0.00001588,-0.00007193,-0.00008087,0.00000827,-0.00003095,- 0.00003797,-0.00000554,0.00004765,0.00004769,-0.00000477,-0.00000687,- 0.00000193,-0.00000192,-0.00000837,-0.00000320,-0.00000056,-0.00000485 ,-0.00000964,0.00031571,-0.00030849,0.00056854,0.00488862,-0.00238780, -0.00157964,0.04516207,-0.01427802,-0.00819300,-0.00109055,0.00207065, -0.00646577,-0.00012649,0.00027324,-0.00024193,0.00004064,-0.00019971, 0.00001353,-0.00029848,0.00095450,0.00084795,-0.00005383,0.00021737,0. 00014011,0.00005781,-0.00030291,0.00015842,0.00007264,0.00030332,0.000 38815,-0.00138474,0.00115362,0.00009198,0.00004825,0.00080423,0.001340 41,-0.02601905,0.02169755,-0.04036085,-0.02293920,-0.00994743,0.055203 13,0.00046923,0.00005824,-0.00001005,0.00119877,0.00001915,-0.00047580 ,0.00002929,-0.00008646,0.00018403,0.00005489,0.00006835,-0.00001028,- 0.00011541,-0.00004031,-0.00003000,0.00002734,0.00001009,0.00003998,-0 .00005987,-0.00000588,-0.00001457,-0.00001572,-0.00000462,-0.00000171, 0.00000626,0.00000628,0.00004477,-0.00075370,0.00024173,0.00036044,-0. 00195993,0.00056898,-0.00015034,-0.00017487,0.00013569,-0.00015227,0.0 0008742,-0.00006524,0.00004930,-0.00009376,-0.00007209,-0.00007165,0.0 0002536,0.00004053,0.00002845,0.00021227,-0.00017249,-0.00008908,-0.00 015868,0.00007592,-0.00000769,-0.00020782,0.00014982,0.00007733,0.0001 1790,-0.00006405,-0.00004291,0.00002758,0.00003283,-0.00001048,0.00001 544,-0.00002590,-0.00005023,-0.00001324,0.00000218,0.00002638,-0.00167 437,-0.00126936,0.00285879,-0.00007702,-0.00173075,-0.00051129,-0.0001 0346,-0.00058807,0.00008141,0.00024461,-0.00066348,-0.00000679,0.00091 782,-0.00081519,-0.00103428,0.00020112,0.00017845,-0.00114139,0.000056 45,0.00004541,-0.00001992,-0.00004577,-0.00015442,-0.00019586,0.000017 18,0.00004206,-0.00001823,-0.00024196,0.00031314,-0.00040097,0.0012625 7,0.00182588,-0.00126666,0.00366915,0.00471694,-0.00476121,0.00052348, 0.00074055,0.00012343,-0.00040042,-0.00013773,-0.00001511,-0.00035809, 0.00064605,0.00017272,0.00008346,-0.00011789,-0.00001360,0.00044341,0. 00283821,0.00145164,0.00023102,-0.00115537,-0.00114644,-0.00052874,-0. 00097129,-0.00021335,0.00016972,0.00054297,0.00040892,-0.00005466,-0.0 0007408,-0.00001542,-0.00005197,-0.00008325,-0.00002565,0.00000036,-0. 00007795,-0.00010592,-0.00037107,0.00186820,-0.00216877,0.00359839,0.0 0113907,-0.00239857,-0.00982048,-0.01118848,0.03934495,-0.09379175,-0. 03410722,0.04711183,-0.00486293,0.00172034,0.00662847,0.00045292,0.000 26414,0.00046673,0.00253992,-0.00059906,-0.00026572,0.00977169,0.00353 225,-0.00590654,0.00026118,-0.00010991,-0.00026262,-0.00039616,-0.0008 4275,0.00094878,-0.00373840,-0.00543067,0.00100137,-0.00116832,-0.0004 3244,0.00064284,-0.01256086,0.00319245,0.00189593,0.00007070,-0.000852 31,0.00275483,0.13538446,-0.00017873,-0.00001385,0.00002027,-0.0004028 4,-0.00006736,0.00013819,-0.00000488,-0.00004783,-0.00002831,-0.000017 82,-0.00007808,0.00000894,0.00004598,0.00003367,0.00000347,-0.00000895 ,-0.00000633,-0.00000144,0.00001292,0.00000932,0.00000115,0.00000719,- 0.00000337,0.00000412,0.00003142,-0.00000240,-0.00003434,0.00025761,-0 .00001054,-0.00011306,0.00050069,0.00009684,0.00003659,0.00008522,0.00 004449,0.00001474,-0.00005166,-0.00000190,-0.00000402,0.00002269,0.000 09059,0.00000640,0.00000038,-0.00002626,-0.00000218,-0.00004530,0.0000 2454,0.00004383,0.00002976,0.00001204,-0.00002353,0.00004732,-0.000024 40,-0.00002945,-0.00003257,-0.00002486,0.00002509,0.00000510,0.0000020 3,0.00001132,-0.00001966,-0.00000569,0.00003877,0.00001144,-0.00000462 ,-0.00001845,-0.00016472,0.00013845,0.00050982,-0.00378510,-0.00037139 ,-0.00091880,-0.00014068,0.00033523,0.00005036,-0.00041435,-0.00002042 ,0.00020062,-0.00021746,0.00003129,-0.00010216,-0.00013008,-0.00092884 ,-0.00004554,0.00010541,-0.00009316,-0.00005107,-0.00006818,0.00004790 ,0.00013034,0.00012233,-0.00001653,-0.00003155,0.00050801,0.00003105,0 .00022938,0.00096955,0.00109718,0.00004613,-0.00028933,-0.00184543,0.0 0524812,0.00026142,-0.00024609,-0.00006751,-0.00013027,0.00027555,-0.0 0000271,0.00041811,-0.00004244,-0.00024377,-0.00011131,-0.00005707,0.0 0002025,0.00037740,-0.00126457,-0.00045427,-0.00029909,0.00060906,0.00 034288,0.00009781,0.00056486,0.00007915,-0.00000369,-0.00017605,0.0000 0862,0.00007008,0.00007702,-0.00000527,-0.00002071,0.00004187,-0.00001 196,0.00002033,0.00002324,0.00004863,0.00246298,0.00111260,0.00112036, 0.00189264,-0.00324025,0.00023560,-0.00219699,0.00328698,-0.00439530,- 0.01735953,-0.09488222,-0.00585444,-0.01206488,-0.01044225,0.03526194, 0.00014033,0.00004964,0.00008549,-0.00153062,0.00177252,-0.00082580,0. 00986682,0.00788890,-0.01631356,0.00003149,-0.00696434,0.00043710,-0.0 0045308,0.00029195,-0.00029072,-0.00516195,-0.00035936,-0.00096595,-0. 00040162,0.00073424,0.00013769,0.00324863,0.00158933,-0.00107797,0.000 29578,0.00046388,-0.00020697,0.11197633,0.40265729,-0.00001328,0.00001 002,0.00000745,0.00000775,-0.00000472,-0.00005041,0.00001842,0.0000358 8,-0.00006658,0.00001415,0.00001012,-0.00003163,-0.00001114,-0.0000102 3,0.00001845,0.00000316,0.00000511,0.00000552,0.00000860,0.00000022,0. 00000955,-0.00000363,0.00000112,0.00000120,-0.00000591,-0.00000935,-0. 00000482,0.00002221,0.00000349,0.00006823,0.00011483,-0.00008731,0.000 20236,-0.00002041,-0.00005630,0.00005731,0.00000844,0.00002088,-0.0000 2054,-0.00000097,-0.00000696,0.00005367,-0.00001534,-0.00000087,-0.000 02180,-0.00012888,-0.00000856,-0.00019916,0.00014683,-0.00004189,0.000 15732,0.00007154,-0.00002775,0.00005804,-0.00009540,0.00007887,-0.0000 4294,-0.00000830,-0.00001255,-0.00001442,0.00000687,0.00001161,-0.0000 3237,-0.00001532,0.00000464,0.00002817,-0.00004970,0.00096693,-0.00105 379,0.00140595,-0.00033476,0.00068627,0.00007546,-0.00015606,-0.000118 05,-0.00017655,0.00035493,-0.00050935,-0.00016287,0.00007455,-0.000126 55,-0.00050837,0.00029275,-0.00122697,-0.00009863,0.00004434,0.0001023 6,0.00006573,0.00010435,0.00007669,-0.00019002,-0.00002121,0.00005229, 0.00008183,-0.00025479,0.00030571,-0.00122446,-0.00091684,0.00102879,0 .00036062,-0.00134163,0.00200162,-0.00027592,0.00001781,0.00015860,0.0 0021020,-0.00017401,-0.00004415,-0.00006070,-0.00013130,0.00031306,0.0 0004255,0.00001504,-0.00003558,0.00082932,-0.00045601,-0.00105523,-0.0 0057881,0.00027492,0.00057970,-0.00041191,-0.00013246,0.00052238,0.000 08905,0.00012570,-0.00010083,0.00000255,-0.00002668,0.00000735,-0.0000 2708,-0.00000370,0.00000766,0.00002465,0.00004411,0.00007202,-0.003815 54,0.00198557,-0.00307040,0.00097901,-0.00150491,-0.00345912,0.0126714 6,0.00665343,-0.01845562,0.06237893,0.03581904,-0.18912015,0.00890994, 0.01292201,-0.02360991,-0.00005194,-0.00039539,0.00032886,-0.00129659, -0.00077187,0.00046510,0.01751392,0.00705828,-0.03498821,0.00039645,0. 00382099,0.00099059,0.00143058,0.00017450,0.00139566,-0.00078199,-0.00 183637,0.00399083,0.00040021,-0.00009416,0.00172349,0.00644014,-0.0014 7329,0.00137891,-0.00030540,0.00082096,-0.00128138,-0.05358840,0.17630 459,0.46536756,-0.00022875,-0.00001700,0.00002036,-0.00049746,-0.00000 634,0.00017326,-0.00000854,0.00001739,-0.00008120,-0.00002028,-0.00004 799,-0.00000417,0.00005362,0.00002334,0.00001615,-0.00001067,-0.000004 98,-0.00001025,0.00002508,0.00000558,0.00000836,0.00000695,0.00000055, 0.00000266,0.00001070,-0.00000612,-0.00002724,0.00033524,-0.00006796,- 0.00012832,0.00068707,-0.00003809,0.00017184,0.00008453,-0.00004033,0. 00006689,-0.00004679,0.00002583,-0.00002352,0.00003801,0.00005471,0.00 003769,-0.00001242,-0.00002293,-0.00001505,-0.00014053,0.00006389,-0.0 0002147,0.00012243,-0.00003562,0.00004719,0.00011565,-0.00006999,-0.00 001855,-0.00009441,0.00003664,0.00001344,-0.00000884,-0.00001387,0.000 00267,-0.00001586,0.00001028,0.00002487,0.00000458,-0.00000009,-0.0000 0759,-0.00025048,0.00066202,-0.00043211,-0.00139608,0.00034783,-0.0004 7407,0.00015714,0.00040418,-0.00000344,-0.00061120,0.00038298,-0.00028 017,-0.00044762,0.00010424,-0.00013953,-0.00036703,-0.00066777,-0.0005 7400,-0.00001381,-0.00010005,0.00003501,-0.00000296,0.00016070,0.00026 367,-0.00003384,-0.00003505,0.00001414,0.00022962,-0.00012312,0.000397 21,0.00009237,-0.00019751,0.00048382,-0.00045228,-0.00100098,0.0017955 1,-0.00024856,-0.00042776,-0.00001162,0.00025927,0.00013232,0.00000845 ,0.00041591,-0.00027723,-0.00001107,-0.00006245,-0.00001875,-0.0000086 3,0.00021917,-0.00102827,-0.00052135,-0.00019586,0.00049227,0.00042177 ,0.00009137,0.00036349,0.00016362,-0.00004960,-0.00016457,-0.00009839, 0.00003350,0.00003871,0.00000400,0.00000764,0.00002517,-0.00000177,0.0 0000173,0.00002616,0.00003774,0.00190424,-0.00254927,0.00349531,-0.005 13658,0.00181295,0.00256883,0.00076788,0.00071928,0.00360453,-0.000462 46,0.01346423,0.01178786,0.00354044,-0.00134077,-0.00054726,-0.0003443 7,0.00030421,-0.00068576,-0.00001097,-0.00013822,-0.00005421,-0.000171 32,-0.00012904,-0.00017579,-0.00045682,-0.00013008,0.00023848,-0.00072 331,0.00017535,-0.00046598,0.00233287,0.00187841,-0.00305349,0.0021102 7,0.00008969,-0.00069337,-0.00118521,-0.00029594,-0.00055308,-0.000190 20,-0.00001238,0.00026277,-0.02928591,-0.08828953,-0.05195612,0.030569 34,0.00008609,0.00000421,-0.00001326,0.00016530,0.00002583,-0.00005779 ,0.00000167,0.00002369,0.00001071,0.00000758,0.00003605,-0.00000287,-0 .00002213,-0.00001631,-0.00000159,0.00000359,0.00000195,0.00000042,-0. 00000546,-0.00000430,-0.00000076,-0.00000349,0.00000186,-0.00000232,-0 .00001523,-0.00000069,0.00001344,-0.00011475,-0.00000482,0.00004717,-0 .00017304,-0.00011550,-0.00002752,-0.00003935,-0.00002362,-0.00000573, 0.00002565,0.00000295,0.00000178,-0.00001008,-0.00004186,-0.00000209,- 0.00000029,0.00001223,0.00000039,0.00002423,-0.00000806,-0.00001829,-0 .00001547,-0.00001128,0.00001157,-0.00002241,0.00000957,0.00001342,0.0 0001849,0.00001749,-0.00001446,-0.00000627,-0.00000353,-0.00000667,0.0 0001280,0.00000663,-0.00002065,-0.00000613,0.00000370,0.00000989,0.000 23872,0.00016632,-0.00038811,0.00240811,0.00042682,0.00076648,0.000121 42,-0.00005296,-0.00001273,0.00033310,-0.00005583,0.00002349,0.0000969 8,0.00013635,0.00012798,-0.00023997,0.00021361,0.00008639,-0.00006966, 0.00006236,0.00000939,0.00009291,0.00000998,-0.00012161,-0.00006824,-0 .00000531,0.00001000,-0.00029499,0.00008900,-0.00034785,-0.00062860,-0 .00077443,-0.00006813,-0.00174990,-0.00105339,-0.00075740,-0.00024369, 0.00010667,-0.00008717,0.00008026,-0.00015064,0.00006092,-0.00026249,- 0.00000516,0.00008285,0.00005923,0.00005194,-0.00000977,0.00000156,0.0 0022889,0.00012284,0.00004927,-0.00014869,-0.00009913,-0.00003493,-0.0 0014587,-0.00002027,0.00000091,0.00005276,0.00001423,-0.00000951,-0.00 001604,0.00000090,0.00000478,-0.00000740,-0.00000087,-0.00000578,-0.00 000878,-0.00001346,-0.00003113,-0.00083572,0.00090968,-0.00071815,0.00 375802,-0.00045119,0.00068006,-0.00113023,-0.00035090,0.00074893,0.007 88277,0.01233540,-0.00085442,0.00127589,0.00449645,0.00005472,0.000220 96,-0.00012843,-0.00004188,-0.00014364,-0.00013821,-0.00066266,0.00050 393,0.00376500,0.00007493,-0.00027932,-0.00035800,0.00059856,-0.000372 47,0.00040053,0.00085060,-0.00227501,-0.00038021,0.00042937,-0.0008612 5,-0.00004741,-0.00084804,-0.00009285,0.00033265,0.00001658,0.00002484 ,0.00015668,-0.07543060,-0.30201633,-0.23796485,0.07562502,0.29552856, -0.00009718,-0.00001676,0.00000045,-0.00026996,0.00000607,0.00011854,- 0.00001457,-0.00001054,-0.00000825,-0.00001859,-0.00001993,0.00001813, 0.00003180,0.00001329,-0.00000392,-0.00000688,-0.00000427,-0.00001056, 0.00000861,0.00000103,-0.00000196,0.00000529,0.00000078,0.00000040,0.0 0000600,0.00000352,-0.00000952,0.00015202,-0.00004902,-0.00011219,0.00 030805,-0.00002002,-0.00004683,0.00005169,0.00000717,0.00000450,-0.000 02691,0.00000153,0.00000097,0.00001995,0.00001976,-0.00000995,0.000001 91,-0.00000703,0.00000429,0.00003109,0.00004157,0.00013374,-0.00005313 ,0.00000622,-0.00009118,0.00000102,-0.00001551,-0.00004951,0.00003202, -0.00002889,0.00003683,-0.00000329,-0.00000081,0.00000874,-0.00000805, -0.00000206,0.00003577,0.00001502,-0.00000163,-0.00002410,-0.00021849, -0.00001796,0.00020435,-0.00255463,-0.00004602,-0.00085567,-0.00003399 ,0.00026440,0.00015834,-0.00005204,-0.00006708,0.00032713,-0.00018101, 0.00011100,0.00010434,-0.00059541,-0.00002366,0.00001263,0.00009175,-0 .00007634,-0.00009334,-0.00004402,0.00001644,0.00007834,0.00009864,0.0 0000762,-0.00001551,0.00034035,-0.00008336,0.00029129,0.00079685,0.000 52573,0.00004866,0.00107624,-0.00041913,0.00153517,0.00008862,-0.00022 451,-0.00012863,-0.00003935,0.00018387,0.00000849,0.00017425,-0.000062 89,-0.00024382,-0.00005164,0.00000195,0.00002037,-0.00024297,-0.000500 25,-0.00009894,0.00004816,0.00018651,0.00011183,0.00021582,0.00025349, -0.00006202,-0.00003806,-0.00011289,-0.00006145,0.00000590,0.00002156, 0.00000366,0.00000931,0.00001299,0.00000699,0.00000059,0.00001117,0.00 001042,0.00159052,0.00121994,-0.00036556,0.00187350,-0.00119976,0.0004 9612,-0.00006858,-0.00026180,-0.00034658,-0.00798801,-0.03081768,-0.03 246059,0.00027790,0.00044592,-0.00010677,-0.00015495,-0.00001515,-0.00 012429,-0.00007669,0.00007415,0.00004073,0.00431532,0.00217993,-0.0053 3145,0.00007605,-0.00111630,0.00032694,-0.00030403,0.00023609,0.000048 59,-0.00311737,-0.00069289,-0.00077382,-0.00048097,0.00022202,-0.00023 634,-0.00028237,0.00016458,0.00026940,0.00008506,0.00008158,0.00013174 ,-0.03075440,-0.18866525,-0.20372637,0.03578727,0.21812664,0.24036528, -0.00033080,-0.00002272,0.00003875,-0.00064797,-0.00001692,0.00021285, -0.00002632,-0.00007055,-0.00004927,-0.00003822,-0.00008983,0.00000421 ,0.00008472,0.00004507,0.00000961,-0.00001422,-0.00000666,-0.00001000, 0.00002531,0.00000918,0.00000624,0.00001205,-0.00000154,0.00000526,0.0 0004099,0.00000012,-0.00004713,0.00045147,-0.00004401,-0.00020526,0.00 064262,0.00025027,0.00008377,0.00016108,0.00005112,0.00004142,-0.00010 119,0.00000136,-0.00000954,0.00005313,0.00010862,0.00002317,-0.0000092 1,-0.00003359,-0.00001059,-0.00012269,0.00007995,0.00008700,0.00008179 ,-0.00001405,-0.00003147,0.00011649,-0.00007239,-0.00006139,-0.0000747 8,-0.00000498,0.00004627,-0.00000229,-0.00000733,0.00000984,-0.0000340 6,-0.00000482,0.00007409,0.00002157,0.00000052,-0.00003213,-0.00018516 ,-0.00042513,0.00086722,-0.00348517,-0.00175497,-0.00093280,-0.0021752 5,-0.00220231,-0.00096107,-0.00048477,0.00016124,0.00071036,-0.0001662 5,-0.00012112,-0.00050191,0.00012276,-0.00011024,-0.00011916,0.0004374 0,0.00023161,0.00025382,-0.00004934,-0.00003580,0.00007778,0.00017118, 0.00008847,0.00000828,0.00004729,-0.00018215,-0.00034039,0.00130771,0. 00194682,0.00009583,-0.00151402,0.00432380,0.00375150,0.00334694,0.000 75479,0.00037717,-0.00551726,0.00250260,-0.00152175,0.00061459,0.00005 643,-0.00044386,-0.00024059,-0.00009900,0.00007034,0.00003294,-0.00071 690,-0.00060581,-0.00015855,0.00047979,0.00037338,0.00011349,0.0003836 9,0.00016473,-0.00002677,-0.00020222,-0.00009026,0.00003382,0.00004537 ,-0.00000592,-0.00000011,0.00002652,0.00000259,0.00000684,0.00002323,0 .00004253,-0.09227466,0.01475811,0.00641109,-0.00120907,0.00106599,-0. 00175694,-0.00033617,0.00060441,0.00067480,-0.00558943,-0.00116648,-0. 00526300,0.01984974,-0.03027663,-0.00684523,-0.00232720,0.02457922,0.0 0797213,-0.00000881,-0.00005982,-0.00011228,0.00030873,-0.00216057,0.0 0076879,-0.00164055,-0.00065875,-0.00078704,-0.00004149,0.00014046,0.0 0010551,-0.00525264,0.01136343,-0.00058939,0.00085091,-0.00029194,-0.0 0000264,-0.00000201,0.00035317,-0.00014343,0.00005789,0.00012714,0.000 14741,-0.00102263,0.00006182,0.00093556,0.00066171,-0.00022083,0.00007 466,0.32485650,0.00000636,-0.00001771,-0.00003242,-0.00020632,0.000139 37,0.00012752,-0.00002016,0.00014771,-0.00005268,-0.00001244,0.0000826 8,0.00001958,0.00001133,-0.00002986,0.00000241,-0.00000744,-0.00000958 ,-0.00002536,0.00001546,-0.00001027,0.00000059,0.00000155,0.00001157,- 0.00000760,-0.00003426,-0.00000067,0.00002383,0.00005504,-0.00016317,- 0.00009020,0.00031309,-0.00035023,-0.00001658,-0.00001802,-0.00017438, 0.00005456,0.00003786,0.00006231,-0.00002554,0.00001591,-0.00011180,-0 .00000045,-0.00000472,0.00002253,0.00000094,0.00001106,0.00010206,0.00 010399,-0.00002388,-0.00007264,-0.00003904,0.00001786,-0.00006275,-0.0 0003337,0.00001857,0.00005583,-0.00000107,-0.00002682,-0.00002530,-0.0 0000681,0.00001554,0.00002907,-0.00000504,0.00000121,0.00000972,-0.000 00224,-0.00077775,-0.00003151,0.00020145,-0.00483018,0.00444096,-0.005 34834,0.00267052,0.00399715,0.00193294,-0.00031980,0.00007107,-0.00030 006,-0.00042924,0.00039739,0.00037805,-0.00033376,-0.00002864,0.000043 60,-0.00016582,-0.00080658,-0.00057013,0.00000443,0.00011580,0.0002058 8,-0.00003402,-0.00013989,-0.00004559,0.00059641,0.00016102,0.00150536 ,0.00247994,-0.00060482,0.00102718,0.00995504,-0.00786531,0.00175064,- 0.00553249,-0.00318664,-0.00021674,0.00753487,-0.00066660,0.00070304,0 .00003944,-0.00065628,-0.00005577,0.00014003,0.00018074,-0.00005256,-0 .00063481,-0.00013652,0.00038636,0.00038034,-0.00006271,-0.00014414,0. 00047274,0.00008819,-0.00021971,-0.00011779,-0.00011019,-0.00010616,-0 .00002029,0.00000138,0.00001447,0.00004868,0.00000217,0.00001015,-0.00 002742,-0.00000710,-0.00003457,0.02613187,-0.16624842,-0.01886194,0.00 324683,-0.00311540,-0.00108328,-0.00027723,-0.00129711,-0.00006126,0.0 0064415,-0.00026629,0.00215375,-0.01741304,-0.02167089,-0.01362456,-0. 00030382,0.00204077,-0.00258292,-0.00001979,0.00040258,0.00003252,-0.0 0003711,0.00104169,-0.00037963,0.00126861,0.00089433,0.00101390,-0.000 67780,0.00101313,-0.00010070,0.00462799,-0.01120852,0.00229419,-0.0046 8724,0.00061557,-0.00058360,-0.00031558,0.00228879,0.00102619,0.000640 99,-0.00029565,-0.00036927,0.00119978,0.00074060,-0.00110754,-0.000918 72,-0.00056413,0.00076298,-0.19612359,0.72035760,-0.00034075,-0.000053 04,0.00000526,-0.00084731,0.00012752,0.00037476,-0.00006748,-0.0000809 8,0.00000051,-0.00007604,-0.00003743,0.00006353,0.00011433,0.00003419, -0.00001601,-0.00002142,-0.00001818,-0.00003430,0.00002608,-0.00000171 ,-0.00000641,0.00001832,0.00000771,-0.00000159,0.00002097,0.00000414,- 0.00004236,0.00049633,-0.00019166,-0.00038904,0.00072984,0.00002460,-0 .00011597,0.00020858,0.00005479,-0.00000693,-0.00010955,0.00000501,0.0 0001678,0.00008020,0.00004153,-0.00003697,-0.00000037,-0.00001190,0.00 001059,0.00005095,0.00020410,0.00047910,-0.00012124,-0.00006677,-0.000 28658,0.00005274,-0.00010435,-0.00018617,0.00006280,-0.00002120,0.0001 1093,-0.00004327,-0.00003063,0.00000791,-0.00002698,0.00002922,0.00012 713,0.00004712,0.00002109,-0.00007460,-0.00066976,-0.00052801,0.001345 99,-0.00458027,-0.00325387,0.00053547,-0.00114691,-0.00093673,-0.00133 255,-0.00001329,0.00005606,0.00182438,-0.00027876,0.00031206,-0.000466 91,-0.00003512,-0.00000448,-0.00007383,0.00014151,-0.00006397,-0.00010 689,0.00001002,0.00027404,-0.00009074,0.00025698,0.00010158,-0.0000020 8,-0.00030497,-0.00007073,-0.00156575,0.00188768,0.00216252,-0.0009332 8,0.00308472,0.00455170,-0.00137112,0.00415548,0.00001568,-0.00300379, -0.01032555,0.00177591,0.00255458,0.00064425,-0.00031748,-0.00103916,- 0.00022485,0.00000705,0.00009947,-0.00053557,-0.00067063,-0.00016120,0 .00020037,0.00037059,0.00009634,0.00054918,0.00049161,-0.00010062,-0.0 0011535,-0.00030265,-0.00011986,0.00001981,0.00005225,-0.00001049,0.00 002625,0.00002410,0.00001318,-0.00000642,-0.00000214,0.00001216,0.0186 3686,-0.04704215,-0.07592197,0.00195187,0.00139956,-0.00865098,0.00036 230,0.00001128,-0.00043716,-0.00025216,-0.00152508,0.00064744,0.000596 42,-0.01276486,-0.00207882,0.00447272,-0.02212611,-0.00636614,-0.00023 827,0.00007793,-0.00005399,-0.00004396,0.00010538,-0.00014816,-0.00060 638,-0.00057733,-0.00155765,-0.00126990,0.00227036,0.00049610,-0.01434 666,0.03608218,-0.00020941,-0.00268288,-0.00067590,-0.00030816,-0.0002 7532,-0.00036391,-0.00040057,0.00020407,-0.00011731,0.00006748,0.00001 803,0.00102402,-0.00178076,0.00013856,0.00055679,0.00113921,0.17205952 ,-0.13050313,0.78206792,0.00011607,0.00000434,-0.00001986,0.00017020,0 .00003063,-0.00004445,0.00000548,0.00003055,0.00001471,0.00000912,0.00 004231,0.00000865,-0.00002447,-0.00001996,-0.00000691,0.00000411,0.000 00029,-0.00000013,-0.00000720,-0.00000476,-0.00000421,-0.00000321,0.00 000287,-0.00000278,-0.00001349,0.00000019,0.00001539,-0.00014739,-0.00 001316,0.00004288,-0.00018033,-0.00011023,-0.00005031,-0.00005025,-0.0 0002842,-0.00001360,0.00003536,0.00000614,0.00000436,-0.00001637,-0.00 005271,-0.00001510,0.00000482,0.00001645,0.00000650,0.00007534,-0.0000 0464,0.00003028,-0.00006265,-0.00000941,-0.00002704,-0.00005393,0.0000 1739,0.00000403,0.00004809,0.00000370,-0.00001110,-0.00000732,-0.00000 290,-0.00000458,0.00001284,0.00000935,-0.00001467,-0.00000258,0.000004 58,0.00000483,-0.00003153,0.00009130,-0.00011854,-0.00001752,0.0002991 2,-0.00005577,0.00057888,0.00065069,0.00036687,0.00013565,-0.00004695, -0.00003650,0.00003604,0.00009720,0.00014585,-0.00004791,0.00002259,0. 00003169,-0.00007428,-0.00007801,-0.00009832,0.00004026,0.00006826,-0. 00002592,-0.00003498,-0.00002606,-0.00000570,0.00001864,0.00005074,0.0 0002135,-0.00002654,-0.00037172,-0.00005036,0.00050315,-0.00153803,-0. 00108315,-0.00100375,-0.00072019,-0.00029032,0.00121765,0.00039042,0.0 0025674,-0.00016565,-0.00013115,0.00002553,0.00008366,0.00005761,-0.00 001926,-0.00004404,0.00018500,0.00017481,0.00005681,-0.00014581,-0.000 12572,0.00001257,-0.00009635,-0.00006197,0.00000467,0.00006315,0.00002 524,-0.00001043,-0.00001239,0.00000320,0.00000065,-0.00000804,-0.00000 009,-0.00000187,-0.00000655,-0.00001391,0.01042696,0.00631236,0.007339 07,0.00053441,-0.00070681,0.00050014,-0.00015199,-0.00003397,-0.000183 04,0.00045980,0.00006917,0.00077796,-0.00387819,0.00204553,0.00085249, -0.00082176,0.00023769,0.00002104,0.00005608,0.00005811,0.00007510,0.0 0000443,0.00027985,-0.00012283,0.00042997,0.00026628,0.00013003,-0.000 01117,-0.00000944,-0.00003020,0.00043162,0.00196431,0.00159557,-0.0000 4791,0.00019529,0.00009100,0.00009066,0.00010260,0.00020046,-0.0000292 7,-0.00005883,-0.00010266,0.00041001,-0.00000312,-0.00019761,-0.000308 38,0.00013498,0.00007254,-0.07365044,0.01657104,-0.02261684,0.12830740 ,0.00012456,0.00002263,0.00001036,0.00040433,-0.00011061,-0.00019453,0 .00002687,-0.00005661,0.00004287,0.00002909,-0.00003039,-0.00002793,-0 .00004644,0.00000544,0.00000068,0.00000981,0.00001061,0.00002241,-0.00 001903,0.00000504,0.00000019,-0.00000696,-0.00000931,0.00000376,0.0000 0626,0.00000056,0.00000483,-0.00021204,0.00014503,0.00016794,-0.000454 90,0.00012745,-0.00000283,-0.00006103,0.00008295,-0.00003833,0.0000191 3,-0.00004120,0.00001302,-0.00003403,0.00004368,0.00000466,0.00000453, -0.00000737,-0.00000111,0.00001174,-0.00012689,-0.00017587,0.00001476, 0.00007276,0.00008138,-0.00004761,0.00008095,0.00006948,0.00000063,-0. 00003821,-0.00002551,0.00002683,0.00002562,0.00000302,0.00000502,-0.00 002595,-0.00003809,-0.00001362,-0.00001342,0.00002098,0.00044007,0.000 08898,-0.00030065,0.00274210,-0.00068183,0.00156107,-0.00043423,-0.000 97813,-0.00011890,0.00034913,-0.00024425,-0.00032065,0.00028922,-0.000 19572,0.00002045,0.00016286,0.00000117,-0.00000094,-0.00001885,0.00028 158,0.00016670,0.00003397,-0.00006632,-0.00010666,-0.00005028,0.000019 11,0.00001048,-0.00011656,-0.00001428,-0.00014602,-0.00120014,-0.00015 903,-0.00007443,-0.00363231,0.00128105,-0.00044460,0.00032160,0.001910 64,0.00073420,0.00075606,-0.00105610,-0.00051002,-0.00029991,0.0004745 1,0.00029874,0.00001114,-0.00009419,-0.00000712,0.00042702,0.00023597, -0.00011899,-0.00023187,-0.00007419,0.00002003,-0.00035403,-0.00016639 ,0.00011173,0.00009023,0.00013340,0.00008634,0.00000608,-0.00001210,-0 .00000459,-0.00003198,-0.00000665,-0.00000829,0.00001587,0.00000246,0. 00001314,-0.00231032,-0.01205440,-0.03831763,-0.00350191,0.00245912,-0 .00044149,0.00006950,0.00033739,0.00009902,-0.00114609,0.00045794,-0.0 0139747,0.00636635,-0.00282627,0.00058895,0.00021845,-0.00391991,-0.00 073924,-0.00002874,-0.00027040,-0.00010339,0.00003183,-0.00073316,0.00 018253,-0.00036498,-0.00000121,-0.00007682,0.00026471,-0.00034158,0.00 005020,0.00266362,-0.00709804,-0.00209050,0.00267370,-0.00012880,0.000 31077,0.00026537,-0.00105756,-0.00055129,-0.00034327,0.00016555,0.0001 6361,-0.00059552,-0.00062976,0.00077189,0.00042283,0.00037176,-0.00035 103,0.01228191,-0.13596136,-0.06593531,-0.09483527,0.36430552,0.000229 22,0.00003945,0.00000348,0.00061436,-0.00011754,-0.00028783,0.00004834 ,0.00002896,0.00000869,0.00005475,0.00000655,-0.00005068,-0.00008103,- 0.00001637,0.00001210,0.00001546,0.00001412,0.00002845,-0.00002048,0.0 0000360,0.00000511,-0.00001305,-0.00000802,0.00000254,-0.00000706,-0.0 0000268,0.00002445,-0.00034576,0.00016493,0.00028683,-0.00056576,0.000 04337,0.00007577,-0.00013829,-0.00000635,-0.00000270,0.00006738,-0.000 01471,-0.00000846,-0.00005755,-0.00000315,0.00002841,0.00000056,0.0000 0216,-0.00000859,-0.00004597,-0.00016444,-0.00036478,0.00009554,0.0000 6421,0.00021454,-0.00003540,0.00008482,0.00013896,-0.00005012,0.000003 42,-0.00007890,0.00003684,0.00002721,-0.00000297,0.00001648,-0.0000278 1,-0.00008885,-0.00003371,-0.00001850,0.00005320,0.00053733,0.00032389 ,-0.00084906,0.00325016,0.00130097,-0.00001901,0.00039985,-0.00005301, 0.00055579,0.00016918,-0.00012252,-0.00112814,0.00025744,-0.00025522,0 .00024439,0.00009008,-0.00000998,0.00003792,-0.00004771,0.00016742,0.0 0014882,0.00000888,-0.00018341,-0.00000267,-0.00016234,-0.00004697,0.0 0000746,0.00014599,0.00008430,0.00080952,-0.00146837,-0.00115194,0.000 59348,-0.00250114,-0.00086299,0.00105429,-0.00131531,0.00086131,0.0018 5647,0.00500827,-0.00129485,-0.00208714,-0.00046448,0.00037138,0.00070 160,0.00012043,-0.00003840,-0.00005869,0.00048820,0.00043694,-0.000000 17,-0.00022359,-0.00021323,-0.00001892,-0.00045548,-0.00033269,0.00012 001,0.00010110,0.00021890,0.00009568,-0.00000696,-0.00003272,0.0000044 9,-0.00002770,-0.00001514,-0.00001088,0.00001034,0.00000412,0.00000120 ,-0.00341292,-0.01024196,-0.02218528,-0.00177089,0.00069338,0.00074533 ,-0.00022225,0.00050128,-0.00026900,-0.00103983,0.00100206,-0.00167852 ,0.00505407,0.00002754,0.00031279,-0.00045652,-0.00123691,0.00068659,0 .00014780,-0.00018639,0.00007149,0.00008137,-0.00063378,0.00030222,-0. 00013579,0.00014486,0.00055726,0.00035741,-0.00054603,0.00000337,0.001 80110,-0.00186309,0.00352932,0.00192326,0.00008041,0.00060918,0.000289 08,-0.00089057,0.00006989,-0.00033254,0.00010427,0.00000323,-0.0003130 5,-0.00092498,0.00145570,0.00005356,-0.00008874,-0.00082589,-0.0350270 8,-0.05050088,-0.28079371,0.04526636,0.10995478,0.47718222,0.00040599, 0.00002652,-0.00004958,0.00076623,0.00001871,-0.00024306,0.00003431,0. 00008558,0.00005972,0.00004651,0.00010604,-0.00000007,-0.00010272,-0.0 0005421,-0.00001308,0.00001682,0.00000641,0.00001212,-0.00003096,-0.00 001080,-0.00000870,-0.00001449,0.00000187,-0.00000648,-0.00004827,0.00 000078,0.00005411,-0.00054851,0.00004829,0.00024399,-0.00073097,-0.000 29881,-0.00009453,-0.00019756,-0.00006091,-0.00005466,0.00012646,-0.00 000015,0.00001299,-0.00006528,-0.00012981,-0.00003178,0.00001231,0.000 04066,0.00001433,0.00015736,-0.00009408,-0.00009476,-0.00010501,0.0000 1442,0.00003161,-0.00014505,0.00008765,0.00007144,0.00009305,0.0000057 5,-0.00005498,0.00000186,0.00000818,-0.00001182,0.00004156,0.00000811, -0.00009208,-0.00002675,-0.00000017,0.00003892,0.00008817,0.00043005,- 0.00081908,0.00090495,0.00259097,-0.00117000,0.00225534,0.00381689,0.0 0239381,0.00012152,-0.00028464,-0.00123162,0.00013730,0.00010293,0.000 75653,-0.00012855,0.00005255,0.00008756,-0.00046751,-0.00056018,-0.000 36482,0.00004047,0.00000893,0.00002293,-0.00021610,-0.00016327,-0.0000 4033,-0.00008692,-0.00015283,0.00103860,-0.00054654,-0.00203746,0.0003 6009,0.00099239,-0.00803400,-0.00020536,-0.00896994,-0.00224236,0.0008 9769,0.00488414,-0.00091748,0.00111387,-0.00066330,-0.00018667,0.00056 593,0.00032660,0.00012246,-0.00009274,0.00002309,0.00070831,0.00058024 ,0.00010123,-0.00050629,-0.00039951,-0.00013560,-0.00041492,-0.0001574 9,0.00004342,0.00025083,0.00011445,-0.00003311,-0.00004803,0.00000589, -0.00000853,-0.00003047,-0.00000359,-0.00000161,-0.00002389,-0.0000406 1,0.00946756,0.01700350,-0.01105374,0.00182373,-0.00142784,-0.00166074 ,-0.00042599,-0.00044530,-0.00030348,0.00103651,0.00036157,0.00135716, -0.00804565,0.00394154,0.00015716,0.00069246,-0.00311869,-0.00189054,0 .00018419,0.00009479,0.00011266,-0.00006002,0.00058022,-0.00016234,0.0 0062118,0.00016128,0.00043898,-0.00036580,0.00056151,0.00010048,-0.000 72388,0.00644221,0.00028680,-0.00108654,0.00018453,0.00015839,0.000233 31,0.00034986,0.00036911,-0.00000010,-0.00016912,-0.00015889,0.0009714 3,-0.00030351,-0.00003295,-0.00072041,-0.00002620,-0.00016312,-0.15835 429,0.15380750,-0.15153782,0.01753013,0.00522925,-0.03805578,0.1434949 7,-0.00003841,0.00000399,0.00002032,0.00004887,-0.00007679,-0.00003840 ,0.00000511,-0.00011546,0.00004214,-0.00000185,-0.00005931,-0.00000245 ,0.00000499,0.00002444,-0.00000572,0.00000255,0.00000485,0.00001211,-0 .00000848,0.00000614,-0.00000226,0.00000119,-0.00000708,0.00000477,0.0 0002288,0.00000122,-0.00001998,0.00001232,0.00008559,0.00000994,-0.000 13817,0.00022154,-0.00001387,0.00003558,0.00013281,-0.00004483,-0.0000 3828,-0.00004665,0.00002356,-0.00000074,0.00007948,-0.00000853,0.00000 406,-0.00001591,0.00000221,0.00001588,-0.00004474,0.00000983,-0.000015 89,0.00004320,-0.00002597,-0.00001524,0.00003484,-0.00000634,0.0000081 2,-0.00004583,0.00001965,0.00001090,0.00001336,0.00000578,-0.00001231, -0.00001443,0.00001921,0.00000573,-0.00000345,-0.00000972,0.00037532,- 0.00010108,-0.00000266,0.00263799,-0.00205125,0.00230000,-0.00147514,- 0.00276897,-0.00145821,0.00025202,0.00007675,0.00042702,0.00025864,-0. 00020438,-0.00030450,0.00020203,0.00001351,-0.00004193,0.00009695,0.00 045626,0.00031573,-0.00001099,-0.00003224,-0.00011732,0.00005190,0.000 10635,0.00003079,-0.00037379,-0.00033522,-0.00052313,-0.00115980,0.000 51969,-0.00031539,-0.00466551,-0.00032053,-0.00134528,0.00387740,0.003 19169,-0.00024816,-0.00527612,-0.00109199,0.00021875,0.00000633,0.0003 9388,-0.00005971,-0.00010994,-0.00012780,0.00004781,0.00032213,0.00001 711,-0.00021233,-0.00020695,0.00007511,0.00008901,-0.00024194,-0.00000 854,0.00011330,0.00006092,0.00003408,0.00005548,0.00001457,0.00000534, -0.00001057,-0.00002777,0.00000111,-0.00000474,0.00001633,0.00000334,0 .00002192,0.01755002,-0.02058457,0.02802487,-0.00390323,0.00251534,0.0 0440787,0.00031375,0.00049221,0.00075109,-0.00022192,0.00085863,-0.000 62486,0.00396964,0.00096568,0.00203491,-0.00002170,-0.00020891,0.00072 183,-0.00010074,-0.00022964,-0.00016864,-0.00000600,-0.00041985,0.0001 2199,-0.00068521,-0.00064403,0.00020947,0.00082964,-0.00132470,-0.0002 4805,0.00611362,-0.01440941,-0.00184010,0.00322763,-0.00006597,-0.0002 1080,0.00019801,-0.00069594,-0.00097310,-0.00027672,0.00018599,0.00028 875,-0.00079073,-0.00051521,0.00052464,0.00069115,0.00022855,-0.000315 36,0.15325980,-0.36007344,0.25535043,0.00571574,0.02900552,0.02313379, -0.17605498,0.36697337,0.00013315,0.00002196,-0.00000297,0.00031210,-0 .00004181,-0.00014953,0.00002834,0.00006327,-0.00002182,0.00003342,0.0 0002488,-0.00003064,-0.00004611,-0.00001844,0.00001061,0.00000844,0.00 000802,0.00001193,-0.00000658,0.00000018,0.00000469,-0.00000777,-0.000 00182,0.00000049,-0.00000985,-0.00000238,0.00002044,-0.00018618,0.0000 6531,0.00016072,-0.00024255,-0.00003728,0.00006742,-0.00009131,-0.0000 5900,0.00002566,0.00004932,0.00000988,-0.00001668,-0.00003266,-0.00003 026,0.00002490,-0.00000227,0.00000640,-0.00000741,-0.00003878,-0.00007 823,-0.00022047,0.00006757,0.00002029,0.00013760,-0.00001072,0.0000341 4,0.00008387,-0.00003716,0.00002034,-0.00005206,0.00001693,0.00001030, -0.00000445,0.00001223,-0.00001103,-0.00005441,-0.00002021,-0.00000863 ,0.00003345,0.00020416,0.00018573,-0.00060031,0.00127427,0.00187243,-0 .00214789,0.00077204,0.00015245,0.00065407,0.00000316,0.00005643,-0.00 068590,0.00007098,-0.00009238,0.00016955,-0.00004037,-0.00000706,0.000 05238,0.00008246,0.00007131,0.00003477,-0.00000616,-0.00011136,0.00005 705,-0.00010729,-0.00004157,0.00000774,0.00011547,-0.00001806,0.001141 84,-0.00061130,-0.00103346,0.00079770,0.00065331,-0.00173159,0.0016592 9,-0.00062937,0.00008202,0.00230536,0.00468649,-0.00035859,-0.00327792 ,-0.00027365,0.00008741,0.00044467,0.00009307,0.00001294,-0.00004668,0 .00015772,0.00026598,0.00010628,-0.00003998,-0.00015837,-0.00003000,-0 .00019746,-0.00020802,0.00003070,0.00003453,0.00011532,0.00002801,-0.0 0001204,-0.00002316,0.00000946,-0.00000227,-0.00000907,-0.00000484,-0. 00000276,0.00000395,-0.00001001,-0.00535794,0.01212294,0.00337903,0.00 065966,-0.00085644,-0.00002382,-0.00025408,-0.00011776,-0.00045041,-0. 00004049,0.00088559,0.00039134,-0.00260552,-0.00111186,-0.00186283,-0. 00079434,0.00141937,0.00083997,0.00014795,0.00002448,0.00014203,0.0000 1159,0.00010031,-0.00005793,0.00079082,0.00072029,0.00129890,-0.000027 13,-0.00000873,-0.00001808,-0.00016696,0.00029877,0.00256078,-0.000224 99,0.00017726,0.00033944,0.00008292,0.00008582,0.00057489,-0.00003523, -0.00001532,-0.00015649,0.00026959,-0.00055556,0.00071073,-0.00031592, -0.00017148,-0.00037347,-0.15511635,0.26104066,-0.38148325,-0.03686851 ,0.02413677,-0.09314147,0.19629294,-0.30781786,0.46228715,-0.00011579, -0.00000119,0.00002314,-0.00014798,-0.00004158,0.00002548,-0.00000242, -0.00002249,-0.00002144,-0.00000515,-0.00004230,-0.00001447,0.00002256 ,0.00001921,0.00000915,-0.00000308,0.00000121,0.00000189,0.00000755,0. 00000538,0.00000553,0.00000269,-0.00000313,0.00000355,0.00001518,0.000 00004,-0.00001352,0.00014419,0.00002659,-0.00002634,0.00016179,0.00013 160,0.00006398,0.00004376,0.00002005,0.00002204,-0.00003410,-0.0000045 9,-0.00000915,0.00001316,0.00005261,0.00002077,-0.00000560,-0.00001696 ,-0.00000810,-0.00008937,-0.00000501,-0.00006081,0.00007712,0.00001559 ,0.00004495,0.00005810,-0.00001522,0.00000589,-0.00005854,-0.00000415, 0.00000944,0.00001165,0.00000549,0.00000419,-0.00001462,-0.00001489,0. 00001322,0.00000236,-0.00000597,-0.00000286,0.00010127,-0.00007262,0.0 0002540,0.00085715,-0.00030778,-0.00000480,-0.00069824,-0.00088821,-0. 00020773,-0.00007351,-0.00003139,-0.00003745,-0.00001777,-0.00013675,- 0.00014448,0.00004771,-0.00000815,-0.00001281,0.00018416,0.00020994,0. 00019702,0.00000424,-0.00009672,0.00001776,0.00002758,0.00003297,0.000 01154,-0.00001764,0.00002685,0.00004049,-0.00025199,0.00028312,0.00009 454,-0.00126751,0.00034559,0.00006452,0.00094607,0.00109780,0.00098179 ,0.00023887,-0.00043136,-0.00145839,0.00014851,0.00022810,0.00002237,- 0.00009799,-0.00006288,0.00002042,0.00005353,-0.00012802,-0.00014452,- 0.00005014,0.00012016,0.00012055,-0.00004174,0.00006639,0.00006212,-0. 00000164,-0.00004999,-0.00002182,0.00000791,0.00000889,-0.00000135,0.0 0000051,0.00000685,-0.00000078,0.00000037,0.00000736,0.00001100,0.0057 8680,0.00094450,-0.00411745,-0.00025713,0.00052939,0.00005379,0.000186 62,0.00014133,-0.00002394,0.00011877,0.00013119,0.00010992,0.00066118, 0.00066973,0.00025018,-0.00006278,-0.00130559,-0.00025101,-0.00003996, -0.00003711,-0.00001005,-0.00002095,-0.00000337,-0.00003212,0.00000572 ,0.00009798,0.00008253,0.00005235,-0.00006490,0.00001066,0.00008209,-0 .00043022,0.00028105,0.00025790,-0.00013148,-0.00000625,-0.00007828,-0 .00025884,-0.00009338,-0.00001874,0.00005149,0.00005013,-0.00024519,-0 .00003852,0.00005569,0.00020658,0.00003993,-0.00000962,0.00352118,-0.0 0254997,0.00699835,-0.08387580,0.04470744,0.01061381,-0.00666083,-0.00 202651,-0.00440893,0.59019133,-0.00010300,-0.00001677,-0.00000551,-0.0 0031560,0.00007736,0.00014949,-0.00001950,0.00003572,-0.00003272,-0.00 002242,0.00001783,0.00002046,0.00003699,-0.00000220,-0.00000020,-0.000 00748,-0.00000810,-0.00001606,0.00001464,-0.00000317,0.00000007,0.0000 0548,0.00000675,-0.00000246,-0.00000255,-0.00000085,-0.00000619,0.0001 7016,-0.00010491,-0.00012817,0.00035276,-0.00007735,0.00001054,0.00005 101,-0.00005554,0.00002833,-0.00001832,0.00002958,-0.00000942,0.000026 37,-0.00002630,-0.00000244,-0.00000362,0.00000409,0.00000028,-0.000014 62,0.00009526,0.00012917,-0.00000575,-0.00005459,-0.00005849,0.0000397 0,-0.00006220,-0.00005224,-0.00000493,0.00002856,0.00001931,-0.0000198 9,-0.00001924,-0.00000230,-0.00000518,0.00001910,0.00003107,0.00001074 ,0.00001045,-0.00001621,-0.00030442,-0.00007118,0.00026806,-0.00225498 ,0.00011453,-0.00071224,-0.00001990,0.00088319,-0.00028329,-0.00026605 ,0.00020934,0.00026680,-0.00021256,0.00012682,-0.00005534,-0.00009337, -0.00001065,-0.00001387,-0.00004514,-0.00027692,-0.00014452,-0.0000527 3,0.00003931,0.00008692,0.00004339,-0.00000910,-0.00000618,0.00004394, -0.00004900,-0.00007936,0.00091909,0.00028269,-0.00000768,0.00191083,0 .00015732,0.00063620,-0.00020276,-0.00177071,-0.00102724,-0.00152941,0 .00111187,0.00051537,0.00025607,-0.00034465,-0.00023599,-0.00001663,0. 00005904,0.00000419,-0.00027327,-0.00021227,0.00002186,0.00013645,0.00 008368,0.00001448,0.00024575,0.00013825,-0.00005792,-0.00006096,-0.000 09941,-0.00006339,-0.00000153,0.00001102,0.00000265,0.00002055,0.00000 604,0.00000586,-0.00000937,0.00000013,-0.00000508,0.00313127,0.0025713 0,0.00117364,0.00175753,-0.00142045,-0.00037679,-0.00005906,-0.0000641 4,-0.00023451,0.00035669,-0.00030743,0.00034840,-0.00154601,0.00001211 ,-0.00035986,-0.00000141,-0.00045442,-0.00026431,0.00001752,0.00013221 ,0.00006684,-0.00000930,0.00024217,-0.00004284,0.00010112,-0.00000870, -0.00002502,-0.00014493,0.00020986,0.00000857,-0.00112997,0.00260352,- 0.00007296,-0.00135153,0.00016227,0.00001519,-0.00014650,0.00031249,0. 00036619,0.00013655,-0.00010599,-0.00010934,0.00025314,0.00035808,-0.0 0026558,-0.00022306,-0.00028599,0.00015204,-0.00174397,-0.01834726,-0. 04226608,0.03642192,-0.16256076,-0.02425989,0.00369102,-0.00703980,0.0 1654094,0.05771529,0.45869285,-0.00004941,-0.00000947,-0.00000292,-0.0 0014273,0.00003315,0.00007785,-0.00000928,0.00000102,-0.00000447,-0.00 001263,0.00000517,0.00001625,0.00001970,0.00000107,-0.00000455,-0.0000 0310,-0.00000347,-0.00000769,0.00000503,-0.00000169,-0.00000207,0.0000 0327,0.00000285,-0.00000064,-0.00000152,0.00000058,-0.00000398,0.00007 737,-0.00004591,-0.00007157,0.00015225,-0.00002598,-0.00000605,0.00002 633,-0.00000644,0.00000051,-0.00001137,0.00000547,0.00000203,0.0000127 1,-0.00000845,-0.00000965,0.00000040,0.00000219,0.00000346,0.00002052, 0.00004635,0.00010599,-0.00003083,-0.00002130,-0.00006379,0.00000422,- 0.00002271,-0.00003904,0.00001473,0.00000068,0.00002491,-0.00001119,-0 .00000826,-0.00000116,-0.00000502,0.00000883,0.00002292,0.00000945,0.0 0000713,-0.00001463,-0.00013599,-0.00003830,0.00014305,-0.00107228,-0. 00002279,-0.00022933,-0.00007317,0.00058756,-0.00032444,-0.00012610,0. 00009225,0.00010845,-0.00008769,0.00004796,-0.00001476,-0.00003968,-0. 00000510,-0.00000750,-0.00006698,-0.00018579,-0.00008342,-0.00000793,0 .00001432,0.00005148,0.00002560,-0.00000038,-0.00000393,0.00002036,-0. 00004154,-0.00006650,0.00043247,0.00014927,-0.00003779,0.00087849,0.00 033303,0.00038784,-0.00058578,-0.00148424,-0.00036685,-0.00091525,0.00 044056,0.00071494,0.00012889,-0.00012644,-0.00012084,-0.00001202,0.000 01717,0.00000809,-0.00012980,-0.00009482,0.00002412,0.00006219,0.00003 411,-0.00000749,0.00011496,0.00006786,-0.00003626,-0.00002604,-0.00004 221,-0.00002066,-0.00000078,0.00000551,0.,0.00000743,0.00000196,0.0000 0287,-0.00000293,-0.00000109,-0.00000253,-0.00269896,0.00037400,-0.003 55437,0.00108191,-0.00088525,0.00004483,-0.00015313,0.00015355,-0.0001 2809,-0.00017900,-0.00013685,-0.00006351,0.00027559,-0.00093375,-0.000 34003,0.00017168,-0.00031428,-0.00012172,0.00004032,0.00008569,0.00006 374,0.00001908,-0.00000363,0.00001541,-0.00002124,-0.00004372,-0.00004 383,-0.00007231,0.00011279,-0.00001424,-0.00072576,0.00234270,0.000647 93,-0.00078479,0.00012273,-0.00001655,-0.00001228,0.00011505,0.0001396 5,0.00005260,-0.00006328,-0.00004954,0.00014177,0.00014084,-0.00010300 ,-0.00015003,-0.00016455,0.00011277,0.01142523,-0.04721620,-0.03044678 ,-0.00153375,-0.00289667,-0.08363614,0.00385890,-0.00245823,0.00648233 ,0.02757994,-0.04636094,0.62260350,0.00001902,-0.00000118,-0.00000388, 0.00003052,0.00000466,-0.00000556,-0.00000088,-0.00000823,0.00001107,- 0.00000058,0.00000342,0.00000332,-0.00000383,-0.00000114,-0.00000302,0 .00000037,0.00000044,-0.00000038,-0.00000236,-0.00000091,-0.00000154,- 0.00000036,-0.00000013,-0.00000049,-0.00000270,0.00000047,0.00000150,- 0.00002708,-0.00000046,0.00000072,-0.00004508,-0.00002162,-0.00002355, -0.00000388,0.00001102,-0.00001063,0.00000232,-0.00000604,0.00000549,- 0.00000119,-0.00000360,-0.00000604,0.00000147,0.00000199,0.00000207,0. 00002734,-0.00000304,0.00002594,-0.00002632,0.00000257,-0.00002168,-0. 00001681,0.00000882,-0.00000586,0.00002085,-0.00000649,0.00000336,-0.0 0000312,-0.00000014,-0.00000021,0.00000319,0.00000273,0.00000053,0.000 00101,0.00000138,-0.00000203,-0.00002511,-0.00000252,0.00001842,-0.000 12983,0.00001380,0.00003985,0.00007307,0.00015213,-0.00006268,0.000065 95,0.00000135,0.00008771,0.00001622,0.00003974,0.00001340,-0.00000755, 0.00000375,0.00000141,-0.00004020,-0.00005579,-0.00004658,-0.00000649, 0.00004047,-0.00001428,0.00000104,-0.00000026,-0.00000131,0.00000475,- 0.00000697,-0.00002216,0.00005235,-0.00000905,-0.00002953,0.00017159,- 0.00001096,-0.00003524,-0.00041104,-0.00001005,-0.00042788,-0.00020239 ,-0.00036440,0.00009919,-0.00004218,-0.00001524,-0.00003516,0.00001249 ,-0.00000643,-0.00000111,-0.00001009,0.00001783,0.00002376,0.00000832, -0.00001685,-0.00002130,0.00000853,-0.00000612,-0.00001268,0.00000088, 0.00000498,0.00000369,-0.00000093,-0.00000067,-0.00000034,-0.00000055, -0.00000095,0.00000028,0.00000020,-0.00000156,-0.00000141,-0.00049507, -0.00006547,0.00008517,0.00016347,-0.00010711,-0.00003217,-0.00002413, -0.00000042,-0.00000658,-0.00000232,-0.00003603,0.00001983,-0.00012072 ,-0.00006971,-0.00002630,0.00001346,0.00009411,0.00002473,0.00000542,0 .00001034,0.00000569,0.00000092,0.00001098,-0.00000284,0.00001088,-0.0 0000821,-0.00001955,-0.00001853,0.00002534,0.00000006,-0.00013346,0.00 027359,-0.00001184,-0.00013444,-0.00000374,-0.00000939,-0.00000257,0.0 0003029,0.00001191,0.00001269,-0.00000441,-0.00000283,0.00003716,0.000 01988,-0.00003814,-0.00003891,-0.00000238,0.00002407,0.00141136,-0.001 26767,-0.00021263,0.00666988,0.01471861,-0.00812471,-0.00042764,0.0013 3378,0.00049420,-0.10428482,-0.08322273,0.06898782,0.10229031,0.000013 45,0.00000202,0.00000022,0.00003771,-0.00000777,-0.00001681,0.00000227 ,-0.00000334,0.00000394,0.00000258,-0.00000097,-0.00000188,-0.00000441 ,-0.00000025,-0.00000011,0.00000093,0.00000076,0.00000181,-0.00000177, 0.00000027,-0.00000011,-0.00000062,-0.00000061,0.00000018,0.00000010,0 .00000002,0.00000086,-0.00002137,0.00001100,0.00001479,-0.00004245,0.0 0000709,-0.00000191,-0.00000636,0.00000550,-0.00000352,0.00000264,-0.0 0000280,0.00000108,-0.00000326,0.00000167,-0.00000020,0.00000055,-0.00 000002,0.00000015,0.00000198,-0.00000973,-0.00001403,0.00000051,0.0000 0508,0.00000677,-0.00000466,0.00000628,0.00000587,0.00000039,-0.000002 39,-0.00000284,0.00000218,0.00000194,0.00000016,0.00000071,-0.00000189 ,-0.00000389,-0.00000139,-0.00000107,0.00000207,0.00003413,0.00000733, -0.00002686,0.00023379,-0.00003989,0.00010835,-0.00001858,-0.00005649, -0.00000799,0.00003253,-0.00001969,-0.00002604,0.00002527,-0.00001282, 0.00000580,0.00001230,0.00000065,0.00000132,-0.00000445,0.00001515,0.0 0000915,0.00000496,-0.00000576,-0.00001084,-0.00000498,0.00000064,0.00 000056,-0.00001135,0.00000493,-0.00000610,-0.00010120,-0.00003082,-0.0 0000764,-0.00028040,0.00005025,-0.00010015,-0.00003318,0.00013027,0.00 005628,0.00008349,-0.00015315,-0.00008635,-0.00003003,0.00003372,0.000 02692,0.00000323,-0.00000443,-0.00000074,0.00003162,0.00002678,-0.0000 0089,-0.00001586,-0.00001148,-0.00000418,-0.00002780,-0.00001682,0.000 00597,0.00000729,0.00001270,0.00000830,0.00000019,-0.00000133,-0.00000 038,-0.00000259,-0.00000080,-0.00000068,0.00000124,-0.00000020,0.00000 053,0.00076234,0.00008177,-0.00038032,-0.00040253,0.00033506,-0.000017 76,0.00004081,-0.00001414,0.00003942,0.00000166,0.00004301,0.00000011, 0.00019681,0.00017071,0.00009246,-0.00000283,-0.00026811,-0.00007477,- 0.00001171,-0.00002504,-0.00001881,-0.00000183,-0.00001945,-0.00000108 ,-0.00002485,-0.00000830,-0.00001053,0.00002219,-0.00002707,0.00000360 ,0.00017197,-0.00029386,-0.00015938,0.00030866,-0.00001555,0.00000247, 0.00002274,-0.00006510,-0.00006399,-0.00002814,0.00001383,0.00001730,- 0.00004065,-0.00003859,0.00001111,0.00004916,0.00006098,-0.00001418,0. 00170052,-0.00066619,0.01022767,-0.00642368,-0.03744796,0.00590627,-0. 00146201,0.00306828,-0.00263786,-0.07868448,-0.17709597,0.10725027,0.0 8299808,0.20372490,-0.00002034,-0.00000073,0.00000284,-0.00003355,-0.0 0000056,0.00000955,-0.00000167,-0.00000005,-0.00000482,-0.00000181,-0. 00000424,-0.00000200,0.00000430,0.00000223,0.00000204,-0.00000088,-0.0 0000047,-0.00000050,0.00000181,0.00000054,0.00000112,0.00000050,-0.000 00005,0.00000015,0.00000141,-0.00000036,-0.00000206,0.00002764,-0.0000 0272,-0.00000776,0.00003812,0.00000928,0.00001067,0.00000854,-0.000001 57,0.00000494,-0.00000516,0.00000192,-0.00000203,0.00000344,0.00000542 ,0.00000376,-0.00000141,-0.00000214,-0.00000166,-0.00002176,0.00000505 ,-0.00001226,0.00001937,-0.00000311,0.00001305,0.00001524,-0.00000802, 0.00000097,-0.00001453,0.00000527,-0.00000213,0.00000127,-0.00000060,0 .00000050,-0.00000168,-0.00000074,-0.00000020,-0.00000111,-0.00000092, 0.00000111,-0.00000052,-0.00000591,0.00001182,-0.00003063,-0.00005023, 0.00001845,-0.00003416,-0.00004871,-0.00003639,-0.00002236,0.00001246, -0.00000160,-0.00001508,-0.00000687,-0.00002005,0.00000219,-0.00000167 ,-0.00000317,0.00000480,0.00000349,0.00000861,0.00000034,-0.00000856,- 0.00000044,0.00000264,0.00000079,0.00000054,-0.00000763,-0.00000333,-0 .00001815,0.00001339,0.00003596,-0.00000357,-0.00005391,0.00006761,-0. 00001788,0.00004030,0.00007072,0.00000810,-0.00005831,-0.00005220,-0.0 0003920,0.00002640,-0.00000063,0.00000044,-0.00001105,-0.00000082,0.00 000272,-0.00000423,-0.00002696,-0.00002070,-0.00000064,0.00002022,0.00 001742,0.00000658,0.00001425,0.00000721,-0.00000367,-0.00001179,-0.000 00678,0.00000095,0.00000154,-0.00000019,0.00000118,0.00000108,0.000000 22,-0.00000050,0.00000078,0.00000132,0.00097485,0.00022794,-0.00034639 ,0.00003895,0.00004198,-0.00006069,0.00002002,0.00000621,-0.00001305,0 .00002999,-0.00000413,-0.00001067,0.00004439,0.00004097,0.00008417,0.0 0000534,-0.00017472,-0.00007942,-0.00000365,-0.00000249,-0.00000114,-0 .00000294,0.00000304,0.00000034,0.00000357,0.00000485,-0.00000797,0.00 000050,0.00000293,0.00000591,-0.00012462,0.00013215,-0.00003940,-0.000 05068,-0.00002381,0.00000546,-0.00002216,-0.00001941,0.00000683,0.0000 0671,0.00000162,0.00000321,-0.00002665,0.00000905,0.00001375,0.0000203 9,-0.00000521,-0.00001616,0.00026361,-0.00239470,0.00297725,-0.0073341 3,-0.01224277,0.00749524,-0.00060730,0.00029534,-0.00132907,0.06948070 ,0.11515064,-0.14774937,-0.07456987,-0.11880644,0.15054746,-0.00004416 ,-0.00000201,0.00000576,-0.00007958,-0.00000215,0.00002464,-0.00000328 ,-0.00000404,-0.00000833,-0.00000440,-0.00000849,0.00000020,0.00001176 ,0.00000454,0.00000130,-0.00000137,-0.00000065,-0.00000130,0.00000354, 0.00000099,0.00000098,0.00000168,0.00000027,0.00000084,0.00000503,0.00 000045,-0.00000504,0.00006011,-0.00000486,-0.00002545,0.00007957,0.000 03526,0.00001482,0.00001893,0.00000106,0.00000810,-0.00001254,0.000001 96,-0.00000302,0.00000620,0.00000999,0.00000343,-0.00000130,-0.0000033 6,-0.00000131,-0.00001782,0.00001244,0.00001198,0.00001156,-0.00000286 ,-0.00000463,0.00001592,-0.00001141,-0.00000831,-0.00001145,0.,0.00000 759,0.00000004,-0.00000101,0.00000045,-0.00000557,-0.00000180,0.000012 33,0.00000410,0.00000093,-0.00000508,0.00000221,-0.00004470,0.00004298 ,0.00028860,-0.00007625,-0.00000451,-0.00072852,-0.00062316,0.00011586 ,-0.00007197,-0.00007948,0.00005323,-0.00002247,-0.00001976,-0.0000511 6,0.00000774,0.00000285,-0.00000558,0.00007006,0.00009651,0.00006521,- 0.00000761,-0.00001501,-0.00000506,0.00001773,0.00001396,0.00000294,-0 .00000980,0.00000374,-0.00000286,-0.00003966,0.00017033,0.00003740,-0. 00015532,0.00002119,-0.00003714,-0.00076827,0.00005680,-0.00088468,0.0 0047129,0.00016990,0.00022340,0.00008304,0.00005345,-0.00004431,-0.000 03938,-0.00000981,0.00000992,-0.00001407,-0.00004917,-0.00003132,0.000 00021,0.00003751,0.00002949,0.00001191,0.00003032,0.00000923,-0.000005 52,-0.00002047,-0.00000961,0.00000182,0.00000337,-0.00000013,0.0000017 2,0.00000215,0.00000032,-0.00000053,0.00000189,0.00000214,-0.00008281, 0.00009450,0.00007607,0.00005508,-0.00003755,0.00002553,0.00000169,0.0 0001521,-0.00001132,-0.00001232,-0.00000442,0.00000799,0.00002003,-0.0 0001331,-0.00003705,-0.00000204,-0.00006658,0.00000868,-0.00000083,0.0 0000442,0.00000350,0.00000532,-0.00000525,-0.00000209,-0.00000018,-0.0 0000200,0.00000357,-0.00000176,0.00000047,-0.00000167,0.00000807,0.000 02084,0.00003290,-0.00002213,0.00000683,-0.00000142,-0.00000572,-0.000 00063,0.00000782,0.00000308,-0.00000185,-0.00000256,-0.00000865,0.0000 1295,-0.00001643,-0.00000137,0.00000248,0.00002332,-0.00035725,0.00007 602,-0.00352966,-0.00679950,0.00965368,0.00362410,0.00074297,-0.001253 95,0.00051850,-0.32635022,-0.00286386,-0.02336251,-0.00971148,-0.00083 246,-0.00230673,0.34757658,-0.00006041,-0.00000093,0.00000841,-0.00012 041,-0.00000289,0.00003757,-0.00000084,0.00000017,-0.00002043,-0.00000 403,-0.00001252,-0.00000084,0.00001538,0.00000552,0.00000372,-0.000001 69,-0.00000117,-0.00000081,0.00000599,0.00000191,0.00000196,0.00000204 ,0.00000047,0.00000122,0.00000975,-0.00000051,-0.00000847,0.00008477,- 0.00000880,-0.00002900,0.00014019,0.00006588,0.00004165,0.00002434,-0. 00000646,0.00001746,-0.00001544,0.00000793,-0.00000662,0.00000742,0.00 001447,0.00000846,-0.00000242,-0.00000515,-0.00000313,-0.00003781,0.00 001779,-0.00000753,0.00003357,-0.00000992,0.00001441,0.00002950,-0.000 02035,-0.00000360,-0.00002972,0.00000866,0.00000098,0.00000116,-0.0000 0231,0.00000075,-0.00000840,-0.00000073,0.00001137,0.00000239,0.000000 24,-0.00000253,0.00004274,-0.00004019,0.00000738,0.00038012,-0.0002124 8,-0.00008773,-0.00032745,-0.00112857,0.00000459,-0.00024785,0.0000962 1,-0.00001486,-0.00002195,-0.00008746,-0.00009748,0.00002434,-0.000007 12,-0.00001069,0.00021076,0.00027120,0.00020615,0.00000903,-0.00007422 ,0.00002496,0.00002060,0.00002414,0.00000834,-0.00000387,0.00000656,0. 00002753,-0.00010633,0.00015798,0.00006263,-0.00047655,0.00022784,0.00 015664,0.00015645,0.00017763,0.00045523,0.00041715,0.00054292,-0.00026 725,0.00014586,-0.00002164,-0.00002420,-0.00004521,-0.00000191,0.00001 553,0.00001953,-0.00007442,-0.00007457,-0.00002338,0.00006163,0.000061 08,-0.00001118,0.00003622,0.00003243,-0.00000308,-0.00002354,-0.000011 88,0.00000372,0.00000425,-0.00000012,0.00000078,0.00000335,-0.00000018 ,0.00000020,0.00000408,0.00000530,-0.00133585,-0.00039491,0.00020644,- 0.00031406,0.00028406,0.00006085,0.00003364,0.00001657,0.00003198,-0.0 0011437,0.00003430,-0.00018787,0.00074586,-0.00028926,-0.00006604,-0.0 0002198,0.00016391,0.00006012,-0.00001469,-0.00002479,-0.00001562,0.00 000444,-0.00007783,0.00002821,-0.00007267,-0.00001220,0.00001695,0.000 03293,-0.00004776,0.00000051,0.00009642,-0.00049426,-0.00008718,0.0001 9702,-0.00003572,-0.00000121,-0.00000578,-0.00005194,-0.00004966,-0.00 001492,0.00001775,0.00001756,-0.00012412,-0.00003519,0.00009597,0.0001 0636,-0.00001088,-0.00004374,0.00348875,0.00074512,0.00722942,0.039233 86,-0.01609936,-0.00731980,-0.00059440,0.00129642,-0.00258714,-0.01306 545,-0.04919345,0.00094472,-0.02278227,0.00297705,-0.00314499,-0.00312 975,0.05994757,-0.00005580,-0.00000583,0.00000361,-0.00013141,0.000011 07,0.00004888,-0.00000638,-0.00001814,-0.00000541,-0.00000931,-0.00000 943,0.00000738,0.00001754,0.00000567,-0.00000191,-0.00000217,-0.000001 00,-0.00000330,0.00000441,0.00000051,-0.00000065,0.00000269,0.00000091 ,0.00000068,0.00000922,0.00000078,-0.00000927,0.00007808,-0.00001847,- 0.00005276,0.00011557,0.00004795,-0.00000499,0.00003286,0.00001350,0.0 0000369,-0.00002109,-0.00000139,0.00000171,0.00001015,0.00001144,-0.00 000196,-0.00000024,-0.00000269,0.00000045,0.00001084,0.00002493,0.0000 6598,-0.00001923,-0.00000850,-0.00004114,0.00000438,-0.00001217,-0.000 02499,0.00001024,-0.00000494,0.00001450,-0.00000710,-0.00000442,0.0000 0044,-0.00000561,0.00000466,0.00002492,0.00000883,0.00000473,-0.000011 99,-0.00002245,-0.00010323,0.00010622,0.00041070,-0.00027600,-0.000044 89,-0.00081065,-0.00143236,0.00004558,-0.00007077,0.00002610,0.0003522 9,0.00000428,-0.00001933,-0.00012779,0.00001371,0.00000431,-0.00001255 ,0.00024131,0.00028483,0.00018471,-0.00002658,0.00002327,-0.00001212,0 .00003947,0.00004078,0.00001016,-0.00001174,0.00000436,-0.00002488,-0. 00005265,0.00032675,0.00003833,-0.00032438,0.00023825,-0.00001209,0.00 081087,0.00149731,-0.00082096,-0.00056817,-0.00047612,-0.00138987,0.00 011619,-0.00000616,-0.00017487,-0.00005394,-0.00002362,0.00002175,-0.0 0001961,-0.00007831,-0.00004849,-0.00000187,0.00005595,0.00003820,0.00 002346,0.00005054,0.00001096,-0.00000668,-0.00003031,-0.00001314,0.000 00316,0.00000577,-0.00000056,0.00000153,0.00000323,0.00000074,-0.00000 005,0.00000249,0.00000370,-0.00076091,-0.00020806,0.00012081,-0.000063 71,0.00009461,0.00000402,0.00001315,0.00001872,0.00000693,-0.00007690, -0.00002765,-0.00004185,0.00036194,-0.00021261,-0.00006884,-0.00000580 ,0.00007015,0.00002913,-0.00001071,-0.00000366,-0.00000547,0.00000701, -0.00003469,0.00000529,-0.00003311,-0.00001469,-0.00000935,0.00000086, -0.00000442,0.00000112,-0.00002052,-0.00002131,-0.00010882,0.00004051, -0.00001557,-0.00000599,-0.00000809,-0.00001106,-0.00001918,0.00000128 ,0.00000558,0.00000530,-0.00004424,0.00001706,-0.00002167,0.00002563,0 .00000939,0.00003775,0.00358571,-0.00182462,0.00392024,0.01323970,-0.0 0513340,-0.00201552,-0.00113872,0.00180115,-0.00040758,-0.02920310,0.0 0193081,-0.05750808,0.02003728,0.00032634,0.00273559,0.02565914,0.0031 9504,0.05473157,0.00002445,0.00000309,-0.00000071,0.00006253,-0.000007 49,-0.00002703,0.00000284,0.00000846,0.00000149,0.00000482,0.00000212, -0.00000615,-0.00000910,-0.00000178,0.00000234,0.00000083,0.00000058,0 .00000197,-0.00000189,0.00000011,0.00000101,-0.00000149,-0.00000084,-0 .00000033,-0.00000398,-0.00000061,0.00000399,-0.00003499,0.00001103,0. 00002908,-0.00005533,-0.00002125,0.00000477,-0.00001470,-0.00000640,-0 .00000002,0.00000931,0.00000080,-0.00000164,-0.00000443,-0.00000220,0. 00000354,-0.00000058,0.00000003,-0.00000134,-0.00001575,-0.00001511,-0 .00004824,0.00001987,0.00000519,0.00003231,0.00000356,0.00000545,0.000 01674,-0.00001116,0.00000466,-0.00001170,0.00000474,0.00000262,0.00000 049,0.00000334,-0.00000271,-0.00001531,-0.00000622,-0.00000381,0.00000 818,0.00001445,0.00004292,-0.00005131,-0.00012835,0.00011437,0.0000272 2,0.00022233,0.00047991,-0.00000860,0.00004302,-0.00001804,-0.00013602 ,0.00000208,0.00001083,0.00005047,-0.00000369,-0.00000183,0.00000453,- 0.00008631,-0.00011317,-0.00006407,0.00000902,-0.00000534,-0.00000299, -0.00001892,-0.00001826,-0.00000423,0.00000141,-0.00000116,0.00001035, 0.00000027,-0.00014465,-0.00000529,0.00012981,-0.00012957,-0.00001928, -0.00086403,-0.00071445,-0.00039895,0.00021468,0.00016403,0.00059067,- 0.00006275,0.00000230,0.00008185,0.00002396,0.00000879,-0.00001107,0.0 0001613,0.00003171,0.00001274,-0.00000312,-0.00002017,-0.00001038,-0.0 0001562,-0.00002247,0.00000021,0.00000327,0.00001144,0.00000406,-0.000 00097,-0.00000238,0.00000016,-0.00000063,-0.00000113,-0.00000044,-0.00 000008,-0.00000085,-0.00000099,0.00033733,-0.00003235,0.00056671,0.000 06827,-0.00001506,-0.00002653,0.00000424,-0.00002093,0.00000758,0.0000 7034,0.00000590,0.00001302,-0.00023585,0.00016148,0.00000774,-0.000001 00,0.00004319,0.00002233,0.00000200,-0.00000114,-0.00000136,-0.0000065 5,0.00002233,-0.00000147,0.00000932,-0.00000526,-0.00000035,-0.0000018 5,0.00000516,0.00000154,-0.00005091,-0.00007185,-0.00005657,-0.0000698 9,-0.00001988,-0.00000972,-0.00001309,0.00001041,0.00000479,0.00000882 ,0.00000250,0.00000404,0.00000273,-0.00000460,0.00001784,0.00000267,-0 .00000280,-0.00003090,-0.00105675,0.00320597,0.00001666,0.00295687,0.0 0553355,0.01638763,0.00094144,-0.00083706,-0.00004333,-0.07914569,-0.0 1071308,-0.08321816,0.00517624,0.00198488,0.01427846,-0.00423458,-0.00 234764,-0.03129509,0.07574462,-0.00000548,0.00000091,0.00000192,0.0000 0013,-0.00000416,-0.00000306,0.00000067,-0.00000139,-0.00000172,0.0000 0043,-0.00000241,-0.00000221,0.00000035,0.00000083,0.00000121,0.000000 10,0.00000024,0.00000073,0.00000026,0.00000041,0.00000065,-0.00000004, -0.00000022,0.00000024,0.00000089,-0.00000034,-0.00000089,0.00000568,0 .00000402,0.00000367,0.00000261,0.00001020,0.00000919,0.00000137,0.000 00135,0.00000167,-0.00000168,-0.00000015,-0.00000074,0.00000026,0.0000 0342,0.00000254,-0.00000071,-0.00000104,-0.00000108,-0.00001360,-0.000 00104,-0.00001555,0.00001423,-0.00000129,0.00001291,0.00000790,-0.0000 0271,0.00000372,-0.00001076,0.00000374,-0.00000335,0.00000156,0.000000 15,-0.00000014,-0.00000094,-0.00000078,-0.00000236,-0.00000169,-0.0000 0045,0.00000213,0.00002752,0.00000900,-0.00002620,0.00017307,-0.000033 92,0.00008897,-0.00003536,-0.00006370,-0.00003867,-0.00000994,0.000011 29,-0.00003449,0.00000444,-0.00001692,-0.00001029,0.00000862,-0.000000 75,-0.00000182,-0.00000193,0.00001139,0.00001523,0.00000448,-0.0000107 5,-0.00000485,-0.00000397,0.00000077,0.00000133,-0.00000619,0.00000043 ,-0.00000136,-0.00007653,-0.00001553,0.00000266,-0.00024573,0.00006512 ,-0.00000627,-0.00000815,0.00011061,0.00008217,0.00004433,-0.00015298, -0.00005267,0.00000304,0.00001376,0.00002150,-0.00000459,-0.00000311,0 .00000151,0.00002124,0.00000163,-0.00001600,-0.00001227,0.00000447,0.0 0001023,-0.00001644,-0.00000475,0.00001093,0.00000248,0.00000248,0.000 00072,0.00000042,-0.00000037,-0.00000015,-0.00000082,-0.00000009,-0.00 000030,0.00000040,0.00000059,0.00000115,-0.00021147,0.00031892,-0.0016 8436,-0.00013782,0.00013380,0.00001977,0.00000016,0.00005415,-0.000020 34,-0.00008152,0.00005287,-0.00012434,0.00044876,-0.00015667,0.0000571 4,0.00003966,-0.00032639,-0.00004928,0.00000431,-0.00001233,0.00000242 ,0.00000304,-0.00005152,0.00001835,-0.00002168,-0.00000422,-0.00000276 ,0.00002380,-0.00003700,0.00000107,0.00005632,-0.00000925,0.00025459,0 .00012480,-0.00001351,0.00003655,0.00001036,-0.00007605,-0.00001260,-0 .00001920,0.00000644,0.00000429,-0.00004125,-0.00005065,0.00008891,0.0 0002202,0.00000695,-0.00006143,0.00305203,-0.00701260,0.00296512,-0.00 549805,-0.01596595,-0.04080328,-0.00099987,0.00300180,0.00007102,-0.00 684881,-0.04826142,-0.00950559,0.00827562,0.00555601,0.02085680,-0.001 37011,0.00118177,-0.00014879,0.00338084,0.06174563,0.00002669,0.000003 03,-0.00000148,0.00005913,-0.00000647,-0.00002447,0.00000371,0.0000033 0,0.00000308,0.00000456,0.00000319,-0.00000261,-0.00000794,-0.00000247 ,0.00000006,0.00000138,0.00000091,0.00000211,-0.00000233,-0.00000006,- 0.00000014,-0.00000117,-0.00000046,-0.00000006,-0.00000160,-0.00000013 ,0.00000292,-0.00003808,0.00001122,0.00002386,-0.00005940,-0.00000623, -0.00000131,-0.00001381,-0.00000123,-0.00000254,0.00000780,-0.00000098 ,0.00000017,-0.00000553,-0.00000372,0.00000014,0.00000066,0.00000134,0 .00000017,0.00000490,-0.00001299,-0.00002202,-0.00000030,0.00000501,0. 00001135,-0.00000831,0.00000860,0.00000991,0.00000190,-0.00000082,-0.0 0000577,0.00000215,0.00000202,-0.00000035,0.00000227,-0.00000145,-0.00 000750,-0.00000248,-0.00000116,0.00000390,0.00003298,0.00002650,-0.000 05160,0.00016207,0.00004554,0.00007050,0.00008337,0.00010343,0.0000353 1,0.00003408,-0.00001681,-0.00006724,0.00002314,-0.00000568,0.00002660 ,0.00000609,0.00000048,0.00000357,-0.00002152,-0.00001102,-0.00000819, 0.00000357,-0.00000429,-0.00000646,-0.00001201,-0.00000545,-0.00000051 ,-0.00000262,0.00000320,0.00001626,-0.00009123,-0.00009220,0.00000405, -0.00014851,-0.00005632,-0.00003554,-0.00017715,-0.00009153,-0.0000186 0,0.00019127,0.00002309,0.00004619,-0.00004808,0.00001719,0.00004760,0 .00001548,0.00000231,-0.00000594,0.00003272,0.00004181,0.00000935,-0.0 0001349,-0.00002426,-0.00001155,-0.00002986,-0.00002778,0.00000362,0.0 0000805,0.00001952,0.00000951,-0.00000080,-0.00000279,0.00000024,-0.00 000238,-0.00000149,-0.00000078,0.00000093,-0.00000037,-0.00000053,-0.0 0025740,0.00023298,-0.00049965,-0.00023235,0.00014727,0.00004936,-0.00 000111,0.00001608,0.00000743,-0.00005653,0.00006376,-0.00007425,0.0001 9831,-0.00006196,0.00005583,-0.00001563,-0.00008851,0.00000956,0.00000 370,-0.00001527,-0.00000239,0.00000383,-0.00003558,0.00001187,-0.00000 727,0.00000569,0.00000732,0.00002366,-0.00003681,-0.00000135,0.0001825 9,-0.00026162,0.00013729,0.00020332,0.00000130,0.00002975,0.00002680,- 0.00005138,-0.00002048,-0.00002474,0.00000917,0.00000277,-0.00001337,- 0.00005738,0.00006411,0.00000909,0.00002285,-0.00004287,0.00040201,-0. 00032592,0.00156135,0.00008721,-0.00566554,-0.00898919,0.00002559,-0.0 0085221,-0.00011897,-0.07716966,-0.02075391,-0.30699305,-0.00622578,-0 .00153179,-0.01412722,-0.00028846,0.00119453,0.00052266,0.08324089,0.0 2811722,0.32848275,-0.00003954,-0.00000329,0.00000323,-0.00007746,0.00 001086,0.00002650,-0.00000543,0.00000782,-0.00001164,-0.00000503,-0.00 000188,-0.00000318,0.00000903,0.00000240,0.00000391,-0.00000233,-0.000 00094,-0.00000311,0.00000457,0.,0.00000226,0.00000106,0.00000057,-0.00 000034,-0.00000008,-0.00000036,-0.00000200,0.00005683,-0.00001612,-0.0 0002312,0.00008988,-0.00000717,0.00001526,0.00001649,-0.00001270,0.000 01280,-0.00000860,0.00000589,-0.00000498,0.00000865,0.00000229,0.00000 777,-0.00000348,-0.00000238,-0.00000360,-0.00003399,0.00001503,-0.0000 0848,0.00002724,-0.00000878,0.00001449,0.00002647,-0.00001631,-0.00000 256,-0.00001901,0.00001101,-0.00000104,-0.00000112,-0.00000294,-0.0000 0004,-0.00000149,0.00000083,0.00000273,-0.00000012,-0.00000004,0.00000 003,-0.00003354,0.00000482,0.00000476,-0.00016120,0.00004700,-0.000116 21,0.00000221,0.00003127,0.00000579,-0.00003979,0.00002429,0.00001435, -0.00004933,0.00001761,-0.00001623,-0.00002522,0.00000676,0.00000183,0 .00001106,-0.00001060,-0.00000095,0.00000248,0.00000153,0.00001031,0.0 0000325,-0.00000108,0.00000103,0.00000611,-0.00000037,0.00001259,0.000 07911,-0.00000363,0.00001818,0.00020726,-0.00014589,0.00004567,0.00002 101,-0.00004947,0.00000452,-0.00001683,0.00003606,-0.00001055,0.000046 15,-0.00003072,-0.00002030,-0.00001413,0.00000407,0.00000191,-0.000057 30,-0.00003335,0.00000148,0.00003423,0.00001745,0.00001403,0.00004564, 0.00002118,-0.00000465,-0.00001654,-0.00002284,-0.00002028,-0.00000257 ,0.00000055,0.00000159,0.00000705,-0.00000010,0.00000110,-0.00000451,0 .00000078,-0.00000242,-0.00012418,0.00010294,-0.00017725,-0.00104307,0 .00338666,-0.00196397,-0.00006839,-0.00030058,0.00029222,-0.00015042,0 .00004551,0.00001829,-0.00007305,0.00011259,0.00007321,0.00006204,0.00 006787,0.00002107,-0.00006550,-0.00006870,-0.00007773,0.00004245,-0.00 001580,0.00000914,0.00001911,0.00000409,0.00000594,0.00006125,-0.00009 141,0.00018252,-0.00068645,-0.00003107,0.00081290,-0.03529866,0.003881 93,0.00324175,0.00043188,0.00010605,0.00021100,-0.00026157,-0.00014785 ,-0.00026219,0.00022001,-0.00007119,0.00001079,-0.00009882,0.00006499, -0.00002608,-0.00001299,0.00031306,-0.00006206,0.00001865,-0.00016696, -0.00000517,0.00003709,-0.00023566,0.00010555,-0.00001298,0.00011281,0 .00000419,0.00001242,-0.00002666,0.00001329,0.00000064,-0.00001371,0.0 0000258,0.00000232,0.00000804,-0.00000530,0.49037657,-0.00001455,-0.00 000209,-0.00000090,-0.00003899,0.00001791,0.00001706,-0.00000359,0.000 01561,-0.00000892,-0.00000290,0.00001070,-0.00000044,0.00000438,-0.000 00313,0.00000190,-0.00000086,-0.00000069,-0.00000313,0.00000308,-0.000 00130,0.00000122,0.00000051,0.00000170,-0.00000085,-0.00000219,-0.0000 0006,0.00000156,0.00002453,-0.00001813,-0.00001471,0.00004688,-0.00002 202,0.00000521,0.00000536,-0.00002018,0.00001047,-0.00000160,0.0000074 9,-0.00000441,0.00000429,-0.00001338,0.00000331,-0.00000223,0.00000284 ,-0.00000143,-0.00001612,0.00001644,0.00000465,0.00001097,-0.00001090, 0.00000372,0.00001402,-0.00001380,-0.00000393,-0.00000775,0.00001066,- 0.00000026,-0.00000239,-0.00000354,-0.00000138,0.00000021,0.00000198,0 .00000156,0.00000046,0.00000139,-0.00000019,-0.00002145,0.00002318,-0. 00002404,-0.00008372,0.00008449,-0.00007045,0.00004240,0.00007945,0.00 002093,-0.00001405,0.00002407,0.00000756,-0.00003368,0.00002267,0.0000 0484,-0.00002246,0.00000744,0.00000671,0.00000194,-0.00001330,-0.00000 772,0.00000212,0.00000470,0.00000722,-0.00000230,-0.00000179,0.0000018 9,0.00000554,-0.00000131,0.00001809,0.00003015,-0.00007118,0.00001143, 0.00011272,-0.00018808,0.00001423,-0.00005617,-0.00009657,-0.00001788, 0.00003926,0.00003831,0.00000326,0.00001680,-0.00004260,-0.00001177,-0 .00000044,0.00001322,-0.00000061,-0.00005494,0.00002689,0.00004682,0.0 0003891,-0.00003226,-0.00002530,0.00003826,-0.00001053,-0.00001872,-0. 00001136,0.00001115,-0.00000388,-0.00000669,-0.00000382,0.00000435,0.0 0000585,-0.00000420,0.00000022,-0.00000427,0.00000102,-0.00000794,-0.0 0011496,0.00040205,-0.00067321,-0.00335230,-0.00033287,0.00123407,-0.0 0011424,0.00013101,-0.00022929,-0.00022720,0.00009758,0.00008503,-0.00 002163,0.00013143,0.00013424,0.00001489,0.00013687,0.00014089,-0.00000 987,-0.00005785,0.00005361,0.00004924,-0.00004221,0.00000552,0.0000248 9,0.00001138,0.00001382,0.00034318,0.00025609,-0.00038578,0.00123709,- 0.00145928,-0.00049580,0.01204191,-0.00046600,0.00176529,0.00030085,-0 .00019944,0.00010150,-0.00049779,0.00010194,-0.00062118,0.00018391,-0. 00008807,-0.00002928,-0.00009473,0.00003870,-0.00000034,0.00014123,0.0 0044374,0.00015860,-0.00011760,-0.00023895,-0.00012884,-0.00005935,-0. 00026823,0.00002615,0.00003107,0.00008134,-0.00001583,0.00002742,-0.00 004221,0.00002371,-0.00000369,-0.00001230,0.00000475,0.00001897,0.0000 0266,-0.00001856,-0.05741548,0.49167127,0.00000672,0.00000075,0.000000 04,0.00001805,-0.00000438,-0.00000663,0.00000096,-0.00000417,0.0000038 4,0.00000097,-0.00000193,0.00000028,-0.00000196,0.00000056,-0.00000065 ,0.00000047,0.00000019,0.00000102,-0.00000125,0.00000026,-0.00000045,- 0.00000014,-0.00000046,0.00000011,0.00000038,0.00000005,-0.00000006,-0 .00001101,0.00000568,0.00000563,-0.00002242,0.00000631,-0.00000304,-0. 00000254,0.00000571,-0.00000400,0.00000108,-0.00000220,0.00000150,-0.0 0000157,0.00000246,-0.00000167,0.00000069,-0.00000036,0.00000069,0.000 00440,-0.00000485,-0.00000183,-0.00000309,0.00000311,-0.00000053,-0.00 000411,0.00000405,0.00000130,0.00000234,-0.00000286,-0.00000035,0.0000 0083,0.00000105,0.00000033,0.00000019,-0.00000059,-0.00000112,-0.00000 043,-0.00000045,0.00000037,0.00001404,-0.00000534,0.00000270,0.0000620 6,-0.00003111,0.00004908,-0.00001164,-0.00002610,-0.00000830,0.0000084 9,-0.00000822,-0.00000630,0.00001438,-0.00000887,-0.00000069,0.0000125 9,-0.00000360,-0.00000326,-0.00000280,0.00000584,0.00000334,-0.0000001 8,-0.00000199,-0.00000392,-0.00000062,0.00000068,-0.00000028,-0.000004 24,0.00000184,-0.00000787,-0.00002792,0.00001609,-0.00000825,-0.000077 88,0.00007765,-0.00002428,0.00001171,0.00003266,0.00000642,-0.00000658 ,-0.00001509,-0.00000014,-0.00000985,0.00001434,0.00000717,0.00000143, -0.00000344,0.00000004,0.00001992,0.00000703,-0.00000265,-0.00001291,- 0.00000248,-0.00000494,-0.00001408,-0.00000412,0.00000252,0.00000370,0 .00000686,0.00000899,0.00000100,-0.00000006,-0.00000119,-0.00000232,-0 .00000052,-0.00000073,0.00000117,-0.00000076,0.00000066,0.00013267,-0. 00025264,0.00054010,-0.00060995,0.00047610,-0.00388253,-0.00083360,0.0 0009066,0.00119368,0.00001596,-0.00026019,-0.00031114,0.00007438,-0.00 004979,-0.00001092,0.00002476,-0.00002841,-0.00004840,-0.00008304,-0.0 0002690,-0.00011016,-0.00014042,0.00005537,-0.00000167,-0.00003274,0.0 0000309,-0.00001471,-0.00007799,-0.00011890,0.00009547,-0.00138498,0.0 0131568,0.00071754,-0.02524916,0.00104043,0.01226737,0.00041590,0.0001 7151,-0.00043245,-0.00055030,0.00002867,0.00020365,-0.00002822,0.00000 742,-0.00000124,0.00008173,0.00000063,-0.00001873,-0.00002060,-0.00021 481,-0.00016197,0.00004257,0.00011039,0.00011123,-0.00000083,0.0001344 0,0.00000955,-0.00001034,-0.00002942,-0.00001898,-0.00000744,0.0000139 6,-0.00000302,0.00000067,0.00000526,0.00000211,-0.00000933,0.00000982, 0.00001159,0.03068196,-0.05037918,0.49016089,-0.00012183,-0.00000982,0 .00001276,-0.00022506,0.00000855,0.00007677,-0.00001456,-0.00000465,-0 .00002126,-0.00001523,-0.00002626,-0.00000586,0.00002796,0.00001523,0. 00000839,-0.00000688,-0.00000295,-0.00000648,0.00001077,0.00000218,0.0 0000495,0.00000366,-0.00000072,0.00000037,0.00000481,-0.00000053,-0.00 001095,0.00016805,-0.00002880,-0.00006995,0.00024825,0.00002309,0.0000 3528,0.00005449,-0.00000348,0.00002243,-0.00003083,0.00000594,-0.00000 798,0.00002436,0.00003202,0.00001610,-0.00000715,-0.00001296,-0.000007 80,-0.00008043,0.00003023,-0.00000921,0.00006276,-0.00001007,0.0000236 7,0.00006466,-0.00003396,-0.00001200,-0.00004539,0.00001312,0.00000561 ,-0.00000027,-0.00000405,0.00000336,-0.00000763,-0.00000071,0.00001269 ,0.00000151,-0.00000242,-0.00000404,-0.00010517,-0.00005972,0.00012367 ,-0.00056462,-0.00001713,-0.00033620,-0.00009727,-0.00005048,-0.000020 82,-0.00012967,0.00003492,0.00007845,-0.00011855,0.00001709,-0.0000736 9,-0.00004015,0.00000190,-0.00000996,0.00004445,-0.00001398,0.00000807 ,-0.00000013,-0.00000365,0.00002604,0.00002724,0.00000261,-0.00000122, 0.00001764,0.00000514,0.00000134,0.00031009,0.00020510,0.00002554,0.00 078380,-0.00010503,0.00014140,0.00023870,0.00001411,0.00003917,-0.0001 9396,0.00007108,-0.00003962,0.00015865,-0.00003057,-0.00008266,-0.0000 5702,-0.00001289,0.00001241,-0.00012736,-0.00017985,-0.00005686,0.0000 5839,0.00011853,0.00007593,0.00011126,0.00011069,0.00000043,-0.0000399 3,-0.00009901,-0.00005356,0.00000376,0.00001104,-0.00000206,0.00001328 ,0.00000711,0.00000299,-0.00000688,0.00000079,0.00000370,-0.00046104,0 .00002456,0.00029425,-0.00167297,-0.00034013,-0.00007360,-0.00013166,- 0.00039602,-0.00005334,-0.00007128,-0.00006299,0.00015481,-0.00047475, -0.00007261,-0.00011272,-0.00022944,-0.00012151,-0.00023865,0.00008108 ,0.00013670,-0.00004700,0.00005051,0.00003962,-0.00000075,0.00003206,0 .00000315,-0.00000754,0.00032522,0.00012455,-0.00023733,0.00067660,0.0 0031579,-0.00003893,0.00003208,0.00223589,-0.00076668,0.00030932,0.000 75432,0.00010460,0.00023397,-0.00094981,-0.00005372,0.00023067,0.00012 513,-0.00010717,-0.00017678,-0.00006665,0.00006609,-0.00043043,0.00058 621,0.00008951,0.00024345,-0.00035111,-0.00020619,0.00035920,-0.000328 24,0.00006148,-0.00014661,0.00031943,0.00016946,-0.00000604,-0.0000139 3,-0.00000497,0.00001363,-0.00003980,-0.00000891,-0.00002116,-0.000009 31,-0.00001458,0.01772736,-0.01406323,0.00239615,0.56530467,-0.0000350 7,-0.00000570,-0.00000273,-0.00009769,0.00004281,0.00004571,-0.0000092 5,0.00003545,-0.00001852,-0.00000745,0.00002428,0.00000174,0.00001187, -0.00000693,0.00000312,-0.00000218,-0.00000224,-0.00000756,0.00000683, -0.00000288,0.00000221,0.00000121,0.00000414,-0.00000184,-0.00000487,0 .00000017,0.00000324,0.00005928,-0.00004466,-0.00004014,0.00011328,-0. 00005029,0.00000705,0.00001394,-0.00004573,0.00002199,-0.00000410,0.00 001747,-0.00000964,0.00001020,-0.00003092,0.00000443,-0.00000428,0.000 00658,-0.00000187,-0.00003109,0.00004085,0.00002383,0.00001858,-0.0000 2520,-0.00000063,0.00002966,-0.00003208,-0.00001316,-0.00001388,0.0000 2203,0.00000238,-0.00000615,-0.00000820,-0.00000263,-0.00000006,0.0000 0496,0.00000571,0.00000194,0.00000336,-0.00000219,-0.00006180,0.000040 05,-0.00003184,-0.00024043,0.00019866,-0.00017975,0.00009454,0.0001896 6,0.00005115,-0.00003641,0.00005369,0.00003444,-0.00007958,0.00005407, 0.00001120,-0.00005181,0.00001594,0.00001376,0.00000719,-0.00003166,-0 .00001984,0.00000361,0.00001174,0.00001724,-0.00000129,-0.00000347,0.0 0000320,0.00001192,0.00000164,0.00003815,0.00010341,-0.00014175,0.0000 1530,0.00038728,-0.00042117,0.00001298,-0.00011461,-0.00023408,-0.0000 4979,0.00006771,0.00010391,0.00000951,0.00004668,-0.00010296,-0.000039 68,-0.00000233,0.00003165,0.00000001,-0.00014245,0.00005804,0.00012594 ,0.00009762,-0.00007395,-0.00007225,0.00010010,-0.00001590,-0.00005417 ,-0.00003030,0.00002145,-0.00000137,-0.00001403,-0.00000778,0.00000776 ,0.00001327,-0.00000933,0.00000023,-0.00000930,-0.00000006,-0.00001877 ,-0.00018276,0.00023431,-0.00073153,-0.00307768,0.00153427,0.00160015, -0.00004891,-0.00017372,0.00018151,-0.00048779,0.00025508,0.00021308,- 0.00014014,0.00031470,0.00015859,-0.00003825,0.00024960,0.00013071,-0. 00005353,-0.00010640,-0.00002528,0.00009083,-0.00007952,0.00001445,0.0 0000537,0.00001903,0.00000127,0.00009424,0.00000028,0.00005185,0.00113 710,-0.00216911,-0.00032299,0.00428636,-0.00173086,-0.00088580,0.00081 524,-0.00029850,-0.00013706,-0.00110444,0.00036847,-0.00037917,0.00046 624,-0.00020173,-0.00015741,-0.00016648,0.00012757,0.00002184,0.000139 09,0.00119901,0.00051479,-0.00014711,-0.00060508,-0.00046534,-0.000100 20,-0.00068056,-0.00000419,0.00004832,0.00029307,0.00001806,0.00006162 ,-0.00009483,0.00004603,-0.00000347,-0.00004703,0.00000800,0.00004316, -0.00001883,-0.00005263,-0.00512860,-0.04413081,0.01200629,0.12321426, 0.46077877,0.00003542,0.00000059,-0.00000506,0.00006452,-0.00000162,-0 .00001134,0.00000209,-0.00001075,0.00001807,0.00000190,0.00000334,0.00 000925,-0.00000614,-0.00000167,-0.00000633,0.00000205,-0.00000014,0.00 000158,-0.00000509,-0.00000053,-0.00000350,-0.00000030,-0.00000024,-0. 00000002,-0.00000152,0.00000080,0.00000201,-0.00005092,0.00000673,0.00 000727,-0.00008163,-0.00000220,-0.00002819,-0.00001279,0.00001629,-0.0 0001959,0.00000780,-0.00000680,0.00000773,-0.00000630,-0.00000464,-0.0 0001456,0.00000448,0.00000317,0.00000615,0.00004397,-0.00000557,0.0000 4045,-0.00004028,0.00000636,-0.00003520,-0.00002873,0.00001379,-0.0000 0885,0.00002710,-0.00001411,0.00000848,-0.00000111,0.00000187,0.000000 53,0.00000110,0.00000110,0.00000073,0.00000152,0.00000087,-0.00000362, 0.00001434,-0.00000834,0.00000711,0.00013675,-0.00002303,0.00014825,0. 00004457,0.00003876,0.00002037,0.00003945,-0.00002323,0.00000656,0.000 04304,-0.00000561,0.00003016,0.00001593,-0.00000286,-0.00000053,-0.000 02077,0.00000060,-0.00001025,-0.00000278,0.00000526,-0.00001141,-0.000 00105,0.00000073,-0.00000233,-0.00000172,0.00000837,-0.00001193,-0.000 05508,-0.00002178,-0.00004990,-0.00011682,0.00005924,-0.00012062,-0.00 010344,-0.00000919,-0.00005339,0.00007951,-0.00003207,0.00004827,-0.00 004142,0.00001119,-0.00000084,0.00001605,0.00000035,0.00000104,0.00001 444,0.00005159,0.00005390,-0.00000709,-0.00003715,-0.00005283,-0.00001 649,-0.00001922,-0.00002232,0.00000859,0.00002445,0.00003111,0.0000007 9,-0.00000132,-0.00000372,-0.00000638,-0.00000218,-0.00000086,0.000004 03,-0.00000486,-0.00000117,0.00016067,-0.00048734,0.00101533,0.0001927 4,0.00098977,-0.00062862,-0.00020658,-0.00000221,0.00063299,-0.0000027 3,-0.00003899,-0.00002158,0.00010114,-0.00003973,-0.00003915,-0.000189 67,0.00006264,0.00002758,0.00000854,0.00003147,-0.00011705,-0.00005923 ,-0.00000325,-0.00000557,-0.00009850,-0.00000790,-0.00004561,0.0004107 8,0.00014617,-0.00018078,-0.00100157,-0.00007509,-0.00089386,-0.000019 37,0.00108723,-0.00261401,0.00030870,0.00029393,-0.00069518,-0.0001342 1,-0.00044635,0.00033195,-0.00007169,0.00000130,-0.00013154,0.00013025 ,0.00001003,0.00003934,0.00052292,0.00002058,0.00121400,-0.00054615,-0 .00003558,-0.00057399,-0.00016130,0.00032970,-0.00058589,0.00009098,-0 .00025390,-0.00006269,0.00002097,0.00000658,0.00001279,-0.00001670,0.0 0003080,0.00000613,0.00003184,-0.00002007,-0.00003077,0.00214740,0.009 70581,-0.00798656,0.05514706,0.05735742,0.57280626,-0.00010290,-0.0000 0915,0.00000956,-0.00019837,0.00001136,0.00007177,-0.00001225,-0.00000 381,-0.00001777,-0.00001348,-0.00001824,-0.00000096,0.00002539,0.00001 153,0.00000518,-0.00000546,-0.00000249,-0.00000618,0.00000910,0.000001 40,0.00000320,0.00000344,0.00000013,0.00000043,0.00000438,-0.00000005, -0.00000919,0.00014314,-0.00002867,-0.00006670,0.00021570,0.00002043,0 .00002586,0.00004640,-0.00000357,0.00001784,-0.00002642,0.00000526,-0. 00000584,0.00002022,0.00002175,0.00000998,-0.00000514,-0.00000890,-0.0 0000478,-0.00005651,0.00003170,0.00001566,0.00004078,-0.00001031,0.000 00328,0.00004931,-0.00002988,-0.00001753,-0.00003152,0.00000843,0.0000 1134,-0.00000167,-0.00000413,0.00000249,-0.00000751,0.00000013,0.00001 483,0.00000337,-0.00000076,-0.00000657,-0.00009639,-0.00005811,0.00012 140,-0.00052856,-0.00002606,-0.00032501,-0.00011677,-0.00008213,-0.000 03181,-0.00011627,0.00003447,0.00009263,-0.00010165,0.00001308,-0.0000 6604,-0.00003293,-0.00000024,-0.00000808,0.00004652,-0.00000723,0.0000 0914,-0.00000343,-0.00000362,0.00002452,0.00002751,0.00000555,-0.00000 037,0.00001477,-0.00000114,-0.00000569,0.00028807,0.00020541,0.0000246 8,0.00072741,-0.00004785,0.00015538,0.00027829,0.00003327,0.00004012,- 0.00024939,0.00007315,-0.00004665,0.00014658,-0.00003043,-0.00008762,- 0.00005079,-0.00001017,0.00001297,-0.00011412,-0.00014916,-0.00004105, 0.00005139,0.00009170,0.00005735,0.00009892,0.00009333,-0.00000443,-0. 00003207,-0.00007586,-0.00004272,0.00000187,0.00000897,-0.00000005,0.0 0001108,0.00000530,0.00000267,-0.00000544,0.00000220,0.00000173,-0.000 60570,-0.00012360,-0.00003011,-0.00100184,-0.00151808,0.00057424,-0.00 000180,-0.00014345,-0.00027229,0.00002077,-0.00011155,0.00021930,-0.00 052346,-0.00003238,-0.00028477,-0.00004810,-0.00030911,-0.00053042,0.0 0002054,0.00006717,0.00004130,0.00004087,0.00006962,-0.00001913,0.0000 5826,-0.00000798,0.00000306,0.00000147,0.00024552,-0.00011815,0.000864 23,0.00107977,-0.00036410,0.00113378,0.00191718,0.00136672,-0.00004152 ,0.00023412,0.00034986,0.00017094,-0.00009964,-0.00020123,0.00016141,0 .00015308,-0.00011766,-0.00014659,-0.00009047,0.00011615,-0.00125108,0 .00025194,-0.00054928,0.00095356,-0.00031749,-0.00013205,0.00046280,-0 .00029372,0.00022142,-0.00023936,0.00067691,0.00051332,-0.00002459,-0. 00001171,-0.00000089,0.00003969,-0.00011551,-0.00005554,0.00000757,-0. 00002480,-0.00006817,-0.00135941,0.00013558,0.00049762,-0.10122108,0.0 0546484,0.02490981,0.57428244,-0.00003571,-0.00000458,0.00000044,-0.00 008257,0.00002049,0.00003628,-0.00000659,0.00001114,-0.00000948,-0.000 00636,0.00000492,0.00000218,0.00001043,0.00000008,0.00000164,-0.000002 02,-0.00000176,-0.00000443,0.00000440,-0.00000089,0.00000116,0.0000014 1,0.00000164,-0.00000065,-0.00000135,-0.00000008,-0.00000106,0.0000539 9,-0.00002560,-0.00003275,0.00009317,-0.00001872,0.00000684,0.00001562 ,-0.00001648,0.00001015,-0.00000698,0.00000756,-0.00000397,0.00000865, -0.00000662,0.00000227,-0.00000243,0.00000052,-0.00000121,-0.00002179, 0.00002496,0.00001936,0.00001377,-0.00001377,-0.00000339,0.00002157,-0 .00001970,-0.00001131,-0.00001123,0.00001072,0.00000427,-0.00000354,-0 .00000467,-0.00000068,-0.00000167,0.00000301,0.00000565,0.00000143,0.0 0000173,-0.00000264,-0.00005047,0.00000583,0.00001009,-0.00022181,0.00 008113,-0.00013103,0.00004231,0.00009753,0.00002498,-0.00004543,0.0000 3285,0.00003070,-0.00005488,0.00002825,-0.00000548,-0.00003249,0.00000 809,0.00000372,0.00000649,-0.00002086,-0.00001057,0.00000137,0.0000067 8,0.00001221,0.00000414,-0.00000158,0.00000055,0.00001230,0.00000193,0 .00001653,0.00010811,-0.00002533,0.00000655,0.00032107,-0.00021300,0.0 0002800,-0.00003633,-0.00012419,-0.00003369,0.00000996,0.00006076,0.00 001540,0.00005104,-0.00005711,-0.00003673,-0.00000986,0.00001225,0.000 00318,-0.00008317,-0.00001730,0.00003754,0.00005035,-0.00000193,-0.000 01237,0.00006316,0.00001765,-0.00002187,-0.00001932,-0.00001557,-0.000 01303,-0.00000406,-0.00000039,0.00000165,0.00000724,-0.00000139,0.0000 0130,-0.00000424,-0.00000064,-0.00000533,-0.00003110,0.00038554,-0.000 45590,-0.00250086,0.00071967,0.00066577,0.00010062,-0.00025748,-0.0002 7281,-0.00018444,0.00013562,0.00014684,-0.00013198,0.00008414,0.000159 82,-0.00001992,0.00005556,0.00011212,0.00002268,0.00000946,0.00000903, 0.00008551,-0.00003591,0.00000810,0.00003998,0.00001851,0.00001470,0.0 0018553,-0.00009997,-0.00011957,0.00073375,-0.00123464,0.00041658,0.00 363820,0.00120559,0.00127480,0.00026028,0.00008499,0.00021936,-0.00009 459,-0.00016784,-0.00023685,0.00024310,-0.00005291,-0.00002209,-0.0001 5926,0.00004340,-0.00000241,0.00010338,0.00073153,0.00068144,-0.000182 81,-0.00051870,-0.00047683,0.00002204,-0.00036176,-0.00015172,0.000000 55,0.00028283,0.00013409,0.00006318,-0.00008103,0.00006882,-0.00000360 ,-0.00005830,-0.00001478,0.00006806,0.00000795,-0.00008257,0.00299065, 0.00124812,-0.00140365,0.02101441,-0.08108801,-0.02759562,-0.04758145, 0.49895252,-0.00007716,-0.00000695,0.00000700,-0.00014789,0.00000971,0 .00005468,-0.00000951,-0.00000221,-0.00001275,-0.00001026,-0.00001302, -0.00000025,0.00001911,0.00000850,0.00000385,-0.00000402,-0.00000211,- 0.00000464,0.00000673,0.00000100,0.00000239,0.00000260,0.00000019,0.00 000024,0.00000305,-0.00000014,-0.00000684,0.00010727,-0.00002251,-0.00 005056,0.00016084,0.00001421,0.00001944,0.00003471,-0.00000335,0.00001 285,-0.00001952,0.00000441,-0.00000442,0.00001525,0.00001551,0.0000068 1,-0.00000384,-0.00000648,-0.00000333,-0.00004479,0.00002531,0.0000115 7,0.00003267,-0.00000906,0.00000369,0.00003883,-0.00002389,-0.00001346 ,-0.00002528,0.00000762,0.00000783,-0.00000130,-0.00000340,0.00000180, -0.00000559,0.00000043,0.00001048,0.00000205,-0.00000049,-0.00000453,- 0.00006899,-0.00004111,0.00008582,-0.00037866,-0.00001897,-0.00021827, -0.00007697,-0.00004756,-0.00002312,-0.00009023,0.00002899,0.00006185, -0.00007599,0.00000919,-0.00004898,-0.00002240,-0.00000081,-0.00000730 ,0.00003147,-0.00000643,0.00000702,-0.00000182,-0.00000294,0.00001789, 0.00001905,0.00000345,-0.00000033,0.00001195,0.00000101,-0.00000388,0. 00020480,0.00014386,0.00001405,0.00049841,-0.00002806,0.00010422,0.000 18967,0.00000981,0.00002738,-0.00016998,0.00005787,-0.00003012,0.00010 952,-0.00002669,-0.00006240,-0.00003707,-0.00000614,0.00000967,-0.0000 8524,-0.00010674,-0.00002426,0.00003826,0.00006450,0.00003603,0.000074 20,0.00006765,-0.00000536,-0.00002458,-0.00005359,-0.00002738,0.000001 48,0.00000638,-0.00000066,0.00000779,0.00000345,0.00000177,-0.00000375 ,0.00000090,0.00000098,-0.00040336,0.00006761,-0.00005343,0.00076001,- 0.00102579,-0.00032647,-0.00015970,-0.00004901,0.00008485,0.00002242,- 0.00012526,0.00003251,-0.00034500,-0.00006195,-0.00009354,-0.00005189, -0.00019891,-0.00023764,0.00003385,0.00008008,0.00001826,-0.00000990,0 .00005762,-0.00000470,0.00004806,0.00000545,0.00000430,0.00009165,0.00 001839,-0.00018073,0.00051347,0.00125124,0.00032823,-0.00083051,0.0018 7811,-0.00058728,0.00004344,0.00020292,0.00005398,-0.00000738,-0.00011 049,0.00001259,0.00010920,0.00011710,-0.00005983,-0.00011291,-0.000075 60,0.00004992,-0.00080721,0.00022408,-0.00061775,0.00078818,-0.0002954 2,-0.00000201,0.00031750,-0.00027653,0.00023203,-0.00016527,0.00057966 ,0.00036652,0.00000162,-0.00003899,0.00002135,0.00002734,-0.00010536,- 0.00003838,0.00001511,-0.00000185,-0.00005599,-0.00347569,-0.00299594, 0.00176387,0.04211552,-0.01620674,-0.13344486,0.02150030,-0.00213289,0 .50026308,-0.00006327,-0.00000197,0.00000962,-0.00010247,-0.00000499,0 .00002242,-0.00000463,0.00000220,-0.00001905,-0.00000452,-0.00001645,- 0.00001135,0.00001123,0.00000782,0.00000845,-0.00000327,-0.00000065,-0 .00000138,0.00000633,0.00000193,0.00000463,0.00000101,-0.00000094,0.00 000047,0.00000367,-0.00000137,-0.00000610,0.00008590,-0.00000496,-0.00 001669,0.00012359,0.00001987,0.00004026,0.00002489,-0.00000773,0.00002 024,-0.00001517,0.00000539,-0.00000813,0.00001115,0.00002098,0.0000178 5,-0.00000585,-0.00000857,-0.00000789,-0.00007043,0.00000633,-0.000057 12,0.00006439,-0.00000610,0.00005105,0.00004727,-0.00001932,0.00000994 ,-0.00004421,0.00001697,-0.00001075,0.00000284,-0.00000157,0.00000094, -0.00000306,-0.00000194,-0.00000133,-0.00000358,-0.00000259,0.00000498 ,-0.00001433,-0.00000889,0.00001495,-0.00018916,-0.00003091,-0.0001450 5,-0.00006520,-0.00006187,-0.00003627,-0.00007828,0.00002831,-0.000022 13,-0.00005766,-0.00000636,-0.00005534,-0.00000697,-0.00000275,-0.0000 1126,0.00002265,-0.00000048,0.00001877,0.00000453,-0.00001053,0.000013 74,0.00000345,-0.00000147,0.00000125,0.00000824,-0.00000262,0.00000595 ,0.00008029,0.00009404,0.00005129,0.00012334,0.00005717,0.00014375,0.0 0014377,0.00003271,0.00007631,-0.00009420,0.00003186,-0.00005277,0.000 07429,-0.00000169,0.00000168,-0.00002972,-0.00000922,0.00000169,-0.000 00246,-0.00010981,-0.00010019,-0.00000997,0.00008282,0.00008311,0.0000 1696,0.00004766,0.00003843,-0.00001254,-0.00004761,-0.00003557,0.00000 380,0.00000530,-0.00000015,0.00000523,0.00000492,0.00000116,-0.0000024 9,0.00000393,0.00000677,-0.00024359,0.00158438,-0.00142952,0.00687708, -0.00543338,-0.00731994,-0.00157432,0.00022784,-0.00003781,0.00002978, -0.00049126,-0.00082003,-0.00002944,-0.00035097,0.00049174,0.00011988, -0.00015016,0.00036681,0.00003942,0.00006627,0.00012219,-0.00020897,0. 00010728,0.00005766,0.00018902,0.00005871,0.00008477,-0.00055196,-0.00 098452,0.00050281,0.00144365,0.00262969,0.00377776,-0.02378185,-0.0225 8279,-0.02918369,-0.00076383,-0.00011448,0.00056701,0.00017522,0.00045 818,0.00055439,0.00006142,0.00012762,0.00035002,-0.00023967,-0.0001034 3,-0.00012451,-0.00010487,0.00010716,-0.00150388,0.00028577,-0.0000669 1,0.00087158,0.00018454,-0.00047067,0.00075169,-0.00009240,0.00031649, -0.00008492,0.00003215,-0.00007293,0.00003794,0.00000607,-0.00004328,0 .00002483,-0.00005006,0.00009556,0.00005240,0.00350625,0.02672308,0.01 948890,-0.00812858,-0.01227923,0.01493929,-0.07635054,-0.00594608,-0.0 0093640,0.59861937,0.00000287,-0.00000140,-0.00000297,-0.00000844,0.00 001370,0.00000928,-0.00000183,0.00000976,-0.00000157,-0.00000133,0.000 00979,0.00000286,0.00000109,-0.00000340,-0.00000085,-0.00000010,-0.000 00051,-0.00000207,0.00000076,-0.00000124,-0.00000031,0.00000012,0.0000 0130,-0.00000062,-0.00000259,0.00000029,0.00000227,-0.00000020,-0.0000 1264,-0.00000861,0.00001051,-0.00002236,-0.00000638,-0.00000125,-0.000 01152,0.00000217,0.00000223,0.00000379,-0.00000097,0.00000089,-0.00001 251,-0.00000218,-0.00000003,0.00000334,0.00000095,0.00000662,0.0000102 6,0.00001926,-0.00000867,-0.00000605,-0.00001129,-0.00000171,-0.000004 85,-0.00000596,0.00000576,0.00000278,0.00000295,-0.00000264,-0.0000021 0,-0.00000091,0.00000080,0.00000215,0.00000178,0.00000125,0.00000153,- 0.00000169,-0.00001958,0.00001888,-0.00001985,-0.00003418,0.00008058,- 0.00002370,0.00005946,0.00009237,0.00003171,0.00000701,0.00001103,0.00 001222,-0.00001443,0.00002194,0.00002015,-0.00002242,0.00000874,0.0000 0897,-0.00000546,-0.00001325,-0.00001303,0.00000057,0.00000757,0.00000 265,-0.00000195,-0.00000177,0.00000039,0.00000470,0.00000100,0.0000147 2,0.00001493,-0.00008363,-0.00000695,0.00007483,-0.00019226,-0.0000349 2,-0.00009770,-0.00009472,-0.00004081,0.00007075,0.00002216,0.00002185 ,-0.00000411,-0.00003417,-0.00001168,0.00000697,0.00001207,-0.00000076 ,-0.00004951,0.00003584,0.00005900,0.00003699,-0.00003505,-0.00003463, 0.00003041,-0.00001189,-0.00002523,-0.00000786,0.00000897,0.00000196,- 0.00000482,-0.00000306,0.00000208,0.00000372,-0.00000297,0.00000025,-0 .00000273,-0.00000110,-0.00000661,0.00014918,-0.00016158,-0.00019009,- 0.00470583,0.00228801,0.00207215,0.00059028,-0.00048634,-0.00029727,-0 .00020573,0.00033307,0.00040639,-0.00001666,0.00022529,0.00004205,0.00 001944,0.00016352,0.00007772,0.00001690,-0.00001621,-0.00001315,0.0001 6058,-0.00009170,-0.00000580,-0.00002400,-0.00000334,-0.00001011,0.000 16082,-0.00004906,-0.00000351,-0.00025331,-0.00202791,-0.00099271,0.00 266073,0.00952298,0.00065912,0.00048758,-0.00000238,0.00018859,-0.0002 4899,-0.00012581,-0.00040750,0.00019563,-0.00011758,-0.00012333,-0.000 04379,0.00009293,0.00002863,0.00030475,0.00041317,0.00082365,-0.000318 23,-0.00021191,-0.00042247,-0.00011855,-0.00012825,-0.00024980,0.00007 461,-0.00007591,-0.00003557,0.00002274,-0.00002000,0.00001554,-0.00001 074,0.00000982,0.00000227,0.00003134,-0.00001831,-0.00003149,0.0110387 7,-0.00008599,-0.00495431,-0.00700594,0.01935844,0.00276084,0.00278795 ,-0.13124512,0.03153753,-0.02875558,0.46880984,0.00004901,0.00000059,- 0.00000839,0.00007808,0.00000944,-0.00001272,0.00000243,-0.00000065,0. 00001659,0.00000262,0.00001625,0.00001103,-0.00000792,-0.00000681,-0.0 0000744,0.00000267,0.00000029,0.00000042,-0.00000504,-0.00000199,-0.00 000396,-0.00000064,0.00000112,-0.00000055,-0.00000374,0.00000128,0.000 00530,-0.00006629,-0.00000043,0.00000770,-0.00009704,-0.00002009,-0.00 003550,-0.00001896,0.00000473,-0.00001743,0.00001197,-0.00000386,0.000 00696,-0.00000804,-0.00002067,-0.00001648,0.00000465,0.00000798,0.0000 0724,0.00005686,0.00000002,0.00005647,-0.00005394,0.00000282,-0.000047 05,-0.00003649,0.00001296,-0.00001221,0.00003678,-0.00001318,0.0000113 3,-0.00000316,0.00000058,-0.00000082,0.00000231,0.00000226,0.00000194, 0.00000314,0.00000246,-0.00000505,0.00001329,0.00001131,-0.00001694,0. 00015525,0.00003255,0.00012628,0.00006255,0.00006493,0.00003338,0.0000 6285,-0.00002007,0.00002200,0.00004369,0.00000790,0.00004700,0.0000067 6,0.00000247,0.00000756,-0.00002041,-0.00000116,-0.00001691,-0.0000033 2,0.00001003,-0.00001117,-0.00000352,0.00000166,-0.00000052,-0.0000046 2,0.00000320,-0.00000472,-0.00007078,-0.00008313,-0.00004431,-0.000089 03,-0.00004343,-0.00012700,-0.00013279,-0.00003970,-0.00007014,0.00008 848,-0.00002424,0.00004806,-0.00005818,-0.00000574,-0.00000616,0.00002 447,0.00000964,-0.00000042,-0.00000629,0.00010709,0.00010185,0.0000131 3,-0.00008590,-0.00008691,-0.00000684,-0.00004672,-0.00003885,0.000008 73,0.00005289,0.00003690,-0.00000584,-0.00000637,0.00000094,-0.0000041 9,-0.00000701,-0.00000113,0.00000171,-0.00000339,-0.00000841,0.0000006 8,-0.00128027,0.00068411,-0.00273733,0.00057408,0.00093318,-0.00032329 ,-0.00006687,0.00026296,-0.00015476,0.00004832,0.00013313,0.00004399,0 .00022276,-0.00031988,-0.00016680,0.00013013,-0.00033750,-0.00008319,- 0.00015825,-0.00009702,-0.00002823,-0.00001819,-0.00001068,-0.00013731 ,-0.00004216,-0.00005966,-0.00010617,0.00048321,0.00005558,-0.00088815 ,-0.00142180,-0.00374763,-0.01330497,-0.01912605,-0.02158098,0.0001385 2,-0.00014216,-0.00037152,-0.00039801,0.00021412,0.00012086,0.00006339 ,-0.00009871,-0.00020243,0.00014528,0.00008583,0.00011303,0.00013415,0 .00012022,0.00143174,-0.00036321,0.00006319,-0.00085586,-0.00017396,0. 00031393,-0.00067706,0.00009376,-0.00029829,0.00002663,-0.00002203,0.0 0005762,-0.00003245,-0.00000723,0.00004205,-0.00001234,0.00003545,-0.0 0008169,-0.00004159,0.01120131,-0.01499787,-0.01350538,0.00803687,0.01 524708,-0.01620923,0.00239368,0.05338758,-0.10765461,0.06645194,-0.006 36072,0.52257377,-0.00020370,-0.00001968,0.00001604,-0.00041162,0.0000 3518,0.00015243,-0.00002654,0.00000716,-0.00004097,-0.00002785,-0.0000 3108,-0.00000205,0.00005077,0.00002095,0.00001127,-0.00001194,-0.00000 571,-0.00001497,0.00001983,0.00000191,0.00000689,0.00000675,0.00000083 ,0.00000020,0.00000409,-0.00000023,-0.00001547,0.00028925,-0.00007213, -0.00013850,0.00046262,-0.00000181,0.00005113,0.00008994,-0.00002389,0 .00004195,-0.00004833,0.00001589,-0.00001436,0.00004242,0.00003609,0.0 0002192,-0.00001104,-0.00001723,-0.00001041,-0.00011098,0.00006841,0.0 0003330,0.00008002,-0.00002569,0.00000710,0.00009875,-0.00006256,-0.00 003491,-0.00006061,0.00002195,0.00002040,-0.00000607,-0.00001034,0.000 00463,-0.00001274,0.00000342,0.00002754,0.00000622,-0.00000118,-0.0000 1233,-0.00023063,-0.00006535,0.00017289,-0.00115803,0.00014139,-0.0007 4922,-0.00004325,0.00010797,0.00004230,-0.00022532,0.00008676,0.000162 12,-0.00024104,0.00007430,-0.00008353,-0.00013752,0.00002382,0.0000027 2,0.00007333,-0.00005827,-0.00001643,-0.00000225,0.00001006,0.00005706 ,0.00004557,0.00000052,-0.00000206,0.00005123,0.00000563,0.00004522,0. 00060737,0.00021234,0.00005805,0.00163204,-0.00064960,0.00028347,0.000 22251,-0.00017926,-0.00001232,-0.00019686,0.00017758,-0.00003390,0.000 27694,-0.00012231,-0.00017255,-0.00008583,-0.00000158,0.00002012,-0.00 031216,-0.00029282,-0.00002655,0.00016455,0.00017112,0.00010131,0.0002 4950,0.00018970,-0.00003677,-0.00008227,-0.00017656,-0.00010497,-0.000 00031,0.00001620,0.00000030,0.00003040,0.00001095,0.00000695,-0.000016 28,0.00000145,-0.00000202,-0.00143603,0.00072783,-0.00219931,-0.052108 61,0.00391537,-0.01674597,-0.00159753,-0.00130612,0.00025929,-0.000843 11,-0.00018072,0.00025416,-0.00080600,0.00023944,0.00013158,-0.0001525 7,0.00037264,-0.00025194,-0.00004345,0.00001907,-0.00018064,0.00029734 ,0.00001870,0.00006194,0.00016373,0.00002404,0.00004070,0.00300757,0.0 0235948,-0.00329893,0.00562325,-0.00527030,-0.00092246,-0.12796300,-0. 00185865,-0.03752811,0.00205812,0.00206558,0.00249935,0.00076261,-0.00 234141,-0.00229350,0.00113443,0.00005541,-0.00004607,-0.00074426,0.000 02061,0.00021732,-0.00023789,0.00244167,0.00149992,-0.00006891,-0.0012 4236,-0.00121349,0.00045365,-0.00133999,-0.00009300,-0.00010627,0.0005 4244,0.00034488,0.00005306,-0.00011648,0.00001050,0.00000918,-0.000085 39,-0.00002272,0.00004220,-0.00008769,-0.00010590,-0.12639291,0.008665 52,0.03773427,0.00227076,-0.00414995,0.00249528,0.00092717,-0.00481563 ,-0.00243959,-0.07649610,-0.02036144,-0.01311043,0.47348054,0.00002970 ,0.00000326,-0.00000261,0.00005943,0.00000106,-0.00002383,0.00000367,0 .00000501,0.00000185,0.00000414,0.00001042,-0.00000184,-0.00000770,-0. 00000552,-0.00000037,0.00000183,0.00000092,0.00000172,-0.00000200,-0.0 0000097,-0.00000020,-0.00000125,0.00000061,-0.00000038,-0.00000134,-0. 00000025,0.00000296,-0.00004094,0.00000663,0.00002201,-0.00006516,-0.0 0000764,-0.00000173,-0.00001370,-0.00000469,-0.00000137,0.00000760,0.0 0000062,0.00000018,-0.00000554,-0.00001200,0.00000019,0.00000009,0.000 00433,-0.00000006,0.00000672,-0.00000590,-0.00001348,-0.00000296,-0.00 000189,0.00000789,-0.00000830,0.00000421,0.00000732,0.00000338,0.00000 432,-0.00000622,-0.00000014,-0.00000015,-0.00000234,0.00000269,0.00000 026,-0.00000527,-0.00000147,0.00000132,0.00000345,0.00004694,0.0000268 5,-0.00005287,0.00015985,-0.00000978,0.00009078,0.00002261,0.00000696, -0.00000187,0.00002927,-0.00000397,-0.00003142,0.00003109,-0.00000491, 0.00000842,0.00002174,-0.00000237,-0.00000446,-0.00001209,0.00000464,0 .00000124,0.00000248,0.00000095,-0.00000668,-0.00001232,-0.00000046,0. 00000221,-0.00000735,-0.00000300,-0.00000088,-0.00010870,-0.00003623,0 .00001508,-0.00018203,0.00010091,0.00001038,-0.00005577,-0.00000311,-0 .00000288,0.00003935,-0.00001625,0.00000815,-0.00004198,0.00000516,0.0 0003080,0.00001484,0.00000516,-0.00000459,0.00007053,0.00005717,-0.000 01700,-0.00003953,-0.00003633,-0.00000953,-0.00004728,-0.00004680,0.00 002045,0.00001494,0.00004482,0.00001246,-0.00000319,-0.00000581,0.0000 0218,-0.00000442,-0.00000486,-0.00000077,0.00000197,0.00000129,-0.0000 0039,0.00012418,-0.00032267,-0.00015504,-0.00391796,-0.00669408,-0.005 26481,-0.00534229,0.00066355,0.00124246,-0.00017810,-0.00098209,-0.001 55099,0.00011938,-0.00021825,-0.00008945,-0.00019292,0.00029302,-0.000 12617,-0.00007683,-0.00037945,-0.00008618,-0.00054095,0.00018918,0.000 08948,-0.00001429,-0.00000791,-0.00000605,-0.00316613,0.00068088,-0.00 135938,0.00235375,-0.00063091,-0.00117124,0.01424601,-0.05968648,0.025 08222,-0.00037847,0.00031624,0.00071354,0.00020286,0.00048642,0.000568 01,0.00004620,-0.00007117,0.00038442,-0.00000305,0.00004550,-0.0001028 9,0.00019712,0.00006233,0.00015076,-0.00011775,-0.00000775,-0.00003789 ,-0.00005864,0.00002187,-0.00005487,0.00001842,-0.00008173,-0.00004276 ,0.00000492,-0.00000251,0.00000327,-0.00000702,0.00001502,0.00000064,0 .00001177,0.00000062,-0.00000119,0.01505578,-0.08721968,-0.01093047,-0 .00609866,0.00363075,0.00203663,-0.00973923,-0.02706730,-0.01409057,-0 .00661500,-0.15362197,-0.02682204,0.04860150,0.54821503,-0.00015682,-0 .00001611,0.00001157,-0.00032065,0.00002686,0.00012367,-0.00002082,0.0 0000355,-0.00002826,-0.00002209,-0.00002486,0.00000234,0.00004016,0.00 001699,0.00000698,-0.00000906,-0.00000473,-0.00001179,0.00001469,0.000 00162,0.00000431,0.00000569,0.00000059,0.00000025,0.00000324,0.0000001 5,-0.00001193,0.00022262,-0.00005695,-0.00011272,0.00035871,0.00000082 ,0.00003291,0.00006955,-0.00001524,0.00002840,-0.00003717,0.00001118,- 0.00000964,0.00003221,0.00002821,0.00001201,-0.00000697,-0.00001322,-0 .00000572,-0.00007553,0.00005457,0.00004327,0.00005115,-0.00001767,-0. 00000806,0.00007104,-0.00004683,-0.00003243,-0.00004062,0.00001129,0.0 0002072,-0.00000466,-0.00000738,0.00000472,-0.00001075,0.00000279,0.00 002331,0.00000575,-0.00000129,-0.00001190,-0.00018874,-0.00005907,0.00 015024,-0.00092077,0.00010519,-0.00056750,-0.00003543,0.00008562,0.000 03220,-0.00017710,0.00006661,0.00013219,-0.00018684,0.00005390,-0.0000 5835,-0.00010876,0.00001671,0.00000454,0.00005702,-0.00004487,-0.00001 382,-0.00000445,0.00000644,0.00004483,0.00003933,0.00000086,-0.0000026 6,0.00004685,0.00000405,0.00003582,0.00048445,0.00016412,0.00002783,0. 00121152,-0.00050947,0.00021700,0.00017640,-0.00014174,-0.00001072,-0. 00015248,0.00014005,-0.00002647,0.00021935,-0.00009481,-0.00014178,-0. 00006691,-0.00000194,0.00001728,-0.00026907,-0.00022634,0.00001356,0.0 0014367,0.00012567,0.00005823,0.00020733,0.00015669,-0.00004806,-0.000 06647,-0.00013956,-0.00007117,0.00000048,0.00001386,-0.00000052,0.0000 2328,0.00000913,0.00000488,-0.00001219,0.00000032,-0.00000339,-0.00116 408,0.00130094,-0.00299640,-0.00625485,0.00026989,0.01315938,0.0023303 7,-0.00020007,-0.00369272,-0.00050205,0.00065278,0.00101865,-0.0007814 2,0.00018413,0.00008599,-0.00023293,0.00013122,0.00022391,0.00027777,0 .00034666,0.00038606,0.00052662,-0.00012957,0.00004293,0.00015821,0.00 002847,0.00005410,0.00661716,-0.00024267,0.00047470,0.00909524,-0.0069 5032,-0.00256327,-0.06962127,0.02203331,-0.14890098,-0.00084580,-0.000 33102,0.00094571,-0.00010640,-0.00035674,-0.00075350,0.00066462,0.0001 4046,-0.00020620,-0.00062096,-0.00012170,0.00025616,-0.00018300,0.0017 4514,0.00109699,-0.00002636,-0.00097295,-0.00080301,0.00036171,-0.0011 1397,-0.00000314,-0.00008890,0.00048495,0.00026596,0.00005481,-0.00010 887,0.00002295,0.00000805,-0.00007744,-0.00001010,0.00002463,-0.000046 39,-0.00007864,0.03395248,-0.01295866,-0.09929970,0.00312866,0.0014814 7,0.00377100,-0.00051402,0.00813744,0.01617231,0.00169833,-0.02897225, -0.09479963,-0.04032820,-0.07937011,0.50472266,0.00001304,0.00000129,- 0.00000103,0.00002700,-0.00000166,-0.00001020,0.00000162,-0.00000015,0 .00000247,0.00000175,0.00000249,-0.00000016,-0.00000335,-0.00000153,-0 .00000057,0.00000077,0.00000038,0.00000092,-0.00000123,-0.00000019,-0. 00000035,-0.00000045,0.,-0.00000007,-0.00000036,-0.00000001,0.00000108 ,-0.00001858,0.00000445,0.00000917,-0.00003049,-0.00000041,-0.00000303 ,-0.00000575,0.00000110,-0.00000240,0.00000308,-0.00000090,0.00000081, -0.00000260,-0.00000285,-0.00000104,0.00000053,0.00000127,0.00000047,0 .00000610,-0.00000418,-0.00000322,-0.00000419,0.00000124,0.00000057,-0 .00000570,0.00000366,0.00000252,0.00000333,-0.00000070,-0.00000169,0.0 0000034,0.00000053,-0.00000046,0.00000092,-0.00000022,-0.00000192,-0.0 0000046,0.00000016,0.00000099,0.00001642,0.00000536,-0.00001319,0.0000 8154,-0.00000946,0.00005055,0.00000294,-0.00000761,-0.00000289,0.00001 543,-0.00000557,-0.00001068,0.00001582,-0.00000439,0.00000497,0.000009 83,-0.00000147,-0.00000033,-0.00000501,0.00000396,0.00000118,0.0000004 3,-0.00000051,-0.00000395,-0.00000342,0.00000004,0.00000034,-0.0000042 0,-0.00000044,-0.00000339,-0.00004238,-0.00001451,-0.00000290,-0.00010 519,0.00004598,-0.00001806,-0.00001515,0.00001240,0.00000049,0.0000126 3,-0.00001238,0.00000264,-0.00001869,0.00000775,0.00001173,0.00000565, 0.00000033,-0.00000139,0.00002252,0.00002187,0.00000078,-0.00001185,-0 .00001299,-0.00000680,-0.00001731,-0.00001467,0.00000357,0.00000568,0. 00001373,0.00000666,-0.00000040,-0.00000143,0.00000024,-0.00000195,-0. 00000114,-0.00000042,0.00000099,0.00000002,-0.00000006,0.00009214,-0.0 0012973,0.00025470,0.00106562,0.00057353,-0.00112536,-0.00011715,0.000 09332,0.00024812,0.00004854,-0.00007459,-0.00009455,0.00007648,-0.0000 1597,-0.00002129,0.00002067,-0.00002084,-0.00002095,-0.00004581,-0.000 03810,-0.00003316,-0.00004574,0.00001625,-0.00000108,-0.00001644,-0.00 000456,-0.00000473,-0.00012357,-0.00005466,0.00010245,-0.00075381,0.00 059346,0.00027054,-0.00636342,0.00021776,0.00237405,-0.00003494,-0.000 04243,-0.00011732,-0.00000927,0.00010366,0.00011155,-0.00006076,-0.000 01345,0.00003159,0.00005408,0.00001090,-0.00001894,0.00001396,-0.00015 687,-0.00006954,-0.00000010,0.00008477,0.00006349,-0.00002811,0.000097 07,-0.00000667,0.00000770,-0.00004167,-0.00002170,-0.00000457,0.000009 61,-0.00000147,-0.00000070,0.00000659,0.00000090,-0.00000205,0.0000042 5,0.00000628,-0.13730031,0.09640396,-0.09067478,-0.00192256,-0.0000307 0,0.00114389,-0.00003795,-0.00018084,0.00003657,-0.00033277,-0.0006318 5,0.00007858,-0.01500287,0.01414265,-0.01495286,0.14901755,-0.00000193 ,-0.00000005,0.00000046,-0.00000247,-0.00000145,0.00000034,0.00000001, -0.00000164,0.00000008,-0.00000010,-0.00000155,-0.00000018,0.00000034, 0.00000064,0.00000006,-0.00000009,0.00000004,0.00000013,0.00000002,0.0 0000016,0.00000002,0.00000003,-0.00000016,0.00000010,0.00000037,0.,-0. 00000046,0.00000229,0.00000097,-0.00000041,0.00000247,0.00000273,0.000 00075,0.00000096,0.00000176,-0.00000026,-0.00000073,-0.00000053,0.0000 0021,0.00000025,0.00000195,0.00000026,-0.00000004,-0.00000054,-0.00000 013,-0.00000081,-0.00000069,-0.00000080,0.00000079,0.00000067,0.000000 38,0.00000051,0.00000033,0.00000005,-0.00000056,-0.00000054,0.00000023 ,0.00000019,0.00000021,0.00000017,-0.00000022,-0.00000021,0.00000021,0 .,-0.00000016,-0.00000009,-0.00000061,-0.00000333,0.00000495,-0.000007 72,-0.00000879,-0.00000353,-0.00000741,-0.00001013,-0.00000296,-0.0000 0239,-0.00000106,0.00000127,-0.00000006,-0.00000176,-0.00000265,0.0000 0105,-0.00000058,-0.00000079,0.00000116,0.00000098,0.00000110,-0.00000 024,-0.00000057,0.00000010,0.00000087,0.00000031,-0.00000016,0.0000001 4,-0.00000022,-0.00000159,0.00000530,0.00001251,0.00000078,0.00000840, 0.00001695,0.00000655,0.00001300,0.00001064,0.00000328,-0.00000987,-0. 00000223,-0.00000170,0.00000281,0.00000330,-0.00000102,-0.00000155,-0. 00000168,0.00000039,0.00000316,-0.00000793,-0.00000841,-0.00000306,0.0 0000682,0.00000630,-0.00000154,0.00000358,0.00000300,0.00000056,-0.000 00363,-0.00000227,0.00000068,0.00000066,-0.00000025,-0.00000022,0.0000 0067,0.00000019,0.00000030,0.00000019,0.00000108,-0.00001916,0.0000040 1,0.00000207,-0.00011405,-0.00015827,0.00021031,0.00009332,-0.00001715 ,-0.00017635,0.00003396,0.00000659,0.00002378,-0.00001541,-0.00002219, -0.00001624,-0.00001035,-0.00002063,-0.00001049,0.00001366,0.00001689, 0.00001124,0.00001034,0.00000071,-0.00000276,0.00000427,-0.00000193,0. 00000217,0.00002931,0.00001625,-0.00001132,0.00007095,0.00001558,-0.00 001175,0.00083360,0.00062539,-0.00100061,-0.00012664,0.00005928,0.0000 7198,0.00021319,-0.00011001,0.00005800,-0.00002318,0.00001475,0.000013 40,-0.00000497,-0.00000917,0.00000271,-0.00002493,-0.00002762,-0.00001 524,0.00001864,0.00001202,0.00001000,0.00001870,0.00001238,0.00000312, -0.00000753,0.00000120,0.00000850,-0.00000283,0.00000324,-0.00000253,0 .00000083,0.00000003,-0.00000095,-0.00000249,-0.00000022,0.00000134,0. 08817145,-0.12745638,0.07955106,-0.00537180,0.00253492,0.00164895,-0.0 0021548,0.00020010,0.00049412,0.00037240,-0.00001342,0.00049636,0.0032 7182,-0.00269026,0.00505038,-0.08957595,0.15565010,0.00000016,-0.00000 005,-0.00000019,-0.00000109,0.00000066,0.00000060,0.00000004,0.0000007 6,-0.00000045,-0.00000001,0.00000072,0.00000021,0.00000011,-0.00000029 ,-0.00000007,0.00000002,0.,-0.00000013,0.00000011,-0.00000008,-0.00000 002,0.00000002,0.00000011,0.,-0.00000007,0.,0.00000012,0.00000013,-0.0 0000076,-0.00000050,0.00000159,-0.00000110,0.00000005,-0.00000016,-0.0 0000093,0.00000041,0.00000014,0.00000031,-0.00000014,-0.00000006,-0.00 000093,-0.00000008,0.00000003,0.00000028,0.00000008,0.00000071,0.00000 069,0.00000146,-0.00000075,-0.00000039,-0.00000097,-0.00000030,-0.0000 0032,-0.00000042,0.00000040,0.00000010,0.00000036,-0.00000016,-0.00000 013,-0.00000007,-0.00000003,0.00000012,0.00000022,0.00000014,0.0000001 2,-0.00000017,-0.00000172,0.00000094,-0.00000065,-0.00000919,0.0000051 7,-0.00000820,0.00000210,0.00000427,0.00000150,-0.00000079,0.00000114, 0.00000098,-0.00000138,0.00000109,0.00000071,-0.00000170,0.00000039,0. 00000054,0.00000042,-0.00000088,-0.00000066,-0.00000014,0.00000029,0.0 0000059,0.00000007,-0.00000006,0.00000006,0.00000068,-0.00000043,0.000 00127,0.00000373,-0.00000249,0.00000162,0.00001270,-0.00001082,0.00000 535,-0.00000220,-0.00000551,-0.00000116,0.00000093,0.00000256,-0.00000 004,0.00000081,-0.00000220,-0.00000104,0.00000020,0.00000066,-0.000000 04,-0.00000204,-0.00000017,0.00000056,0.00000125,-0.00000062,0.0000003 0,0.00000128,-0.00000006,-0.00000044,0.00000002,0.00000001,-0.00000101 ,-0.00000019,-0.00000004,0.00000033,0.00000019,0.00000008,0.00000012,- 0.00000004,0.00000025,-0.00000012,-0.00002221,0.00005518,-0.00012045,- 0.00014270,-0.00031092,0.00075329,0.00011190,0.00000572,-0.00020846,0. 00000294,0.00003289,0.00004323,-0.00001413,0.00000016,0.00000409,-0.00 001572,0.00000952,0.00000498,0.00001956,0.00001275,0.00002234,0.000020 98,-0.00000786,-0.00000061,0.00000824,0.00000036,0.00000371,-0.0000308 4,0.00002805,-0.00005529,0.00030350,-0.00023842,-0.00012783,0.00357849 ,-0.00073813,-0.00063026,-0.00006193,-0.00000236,0.00008428,0.00011586 ,-0.00000704,0.00001396,0.00000179,0.00000202,0.00000456,-0.00001653,- 0.00000361,0.00000463,0.00000251,0.00004584,0.00002562,-0.00000632,-0. 00002404,-0.00001927,0.00000186,-0.00002824,0.00000113,0.00000096,0.00 000814,0.00000443,0.00000194,-0.00000334,0.00000077,-0.00000004,-0.000 00158,-0.00000025,0.00000155,-0.00000145,-0.00000217,-0.09200957,0.088 81876,-0.13799581,0.00136402,-0.00197528,0.00025396,-0.00000841,0.0001 4550,0.00005889,-0.00011039,0.00009212,-0.00006660,0.00963261,-0.00867 022,0.00889462,0.09162530,-0.09618275,0.14606695,0.00002648,0.00000229 ,-0.00000283,0.00004814,-0.00000092,-0.00001712,0.00000306,0.00000339, 0.00000337,0.00000337,0.00000649,0.00000043,-0.00000624,-0.00000371,-0 .00000130,0.00000143,0.00000053,0.00000124,-0.00000203,-0.00000055,-0. 00000077,-0.00000086,0.00000026,-0.00000018,-0.00000131,0.00000002,0.0 0000267,-0.00003602,0.00000533,0.00001613,-0.00005173,-0.00000789,-0.0 0000626,-0.00001215,-0.00000199,-0.00000324,0.00000710,-0.00000030,0.0 0000092,-0.00000516,-0.00000792,-0.00000242,0.00000124,0.00000291,0.00 000123,0.00001479,-0.00000641,-0.00000233,-0.00001092,0.00000139,-0.00 000155,-0.00001255,0.00000652,0.00000403,0.00000826,-0.00000124,-0.000 00276,0.00000006,0.00000064,-0.00000090,0.00000195,0.00000025,-0.00000 345,-0.00000063,0.00000050,0.00000154,0.00002143,0.00001588,-0.0000313 9,0.00011906,0.00002088,0.00006567,0.00003135,0.00002770,0.00000935,0. 00002833,-0.00000558,-0.00002133,0.00002312,-0.00000087,0.00001732,0.0 0000613,0.00000049,0.00000264,-0.00001041,0.00000063,-0.00000312,0.000 00067,0.00000126,-0.00000498,-0.00000698,-0.00000150,0.00000029,-0.000 00320,-0.00000059,0.00000412,-0.00006561,-0.00005718,-0.00000347,-0.00 016467,-0.00000041,-0.00002818,-0.00006941,-0.00002242,-0.00001081,0.0 0005718,-0.00000773,0.00000933,-0.00003587,0.00000229,0.00002063,0.000 01344,0.00000462,-0.00000356,0.00002484,0.00004077,0.00001414,-0.00001 012,-0.00002702,-0.00001672,-0.00002224,-0.00002529,-0.00000039,0.0000 0758,0.00002120,0.00001061,-0.00000108,-0.00000267,0.00000059,-0.00000 235,-0.00000164,-0.00000066,0.00000114,-0.00000032,-0.00000127,0.00001 466,-0.00004629,-0.00014314,0.00021029,0.00040414,-0.00005410,0.000024 13,0.00004346,0.00001857,-0.00000686,0.00003241,-0.00003191,0.00008800 ,-0.00002844,0.00004786,0.00002521,0.00009236,0.00017791,-0.00000757,- 0.00002236,-0.00000344,-0.00000477,-0.00001751,0.00000337,-0.00001214, -0.00000175,0.00000092,-0.00001937,-0.00005316,0.00004987,-0.00073801, -0.00049876,-0.00009447,0.00023243,-0.00137306,-0.00007322,0.00000799, -0.00010174,-0.00005336,-0.00006964,0.00008345,0.00002064,-0.00002492, -0.00004107,0.00002693,0.00002829,0.00002308,-0.00002276,0.00014014,-0 .00002402,-0.00017974,-0.00033152,0.00011334,0.00006941,-0.00011232,-0 .00003404,0.00006354,0.00006352,-0.00001921,-0.00006912,0.00001140,-0. 00003018,0.00001441,-0.00000693,-0.00001346,0.00000686,0.00000789,-0.0 0000301,-0.00000281,-0.00073220,-0.00129216,0.00016715,-0.01300554,0.0 0880689,-0.00744095,-0.22863218,0.09351151,-0.06108468,0.00347203,-0.0 0214507,0.00484779,-0.00051155,0.00094656,-0.00080615,0.00004686,0.000 08996,-0.00003178,0.25526410,-0.00001775,-0.00000152,0.00000173,-0.000 03503,0.00000105,0.00001217,-0.00000197,-0.00000055,-0.00000349,-0.000 00215,-0.00000401,-0.00000039,0.00000426,0.00000225,0.00000103,-0.0000 0103,-0.00000042,-0.00000097,0.00000160,0.00000037,0.00000057,0.000000 57,-0.00000009,0.00000011,0.00000082,-0.00000006,-0.00000167,0.0000249 1,-0.00000462,-0.00001092,0.00003909,0.00000310,0.00000510,0.00000786, -0.00000076,0.00000338,-0.00000439,0.00000104,-0.00000115,0.00000340,0 .00000474,0.00000206,-0.00000085,-0.00000192,-0.00000094,-0.00000990,0 .00000461,0.00000081,0.00000753,-0.00000137,0.00000166,0.00000838,-0.0 0000472,-0.00000229,-0.00000569,0.00000129,0.00000143,-0.00000016,-0.0 0000057,0.00000059,-0.00000123,0.00000003,0.00000228,0.00000043,-0.000 00033,-0.00000094,-0.00002027,-0.00001147,0.00002347,-0.00011482,0.000 01124,-0.00007932,-0.00000991,0.00000368,0.00000293,-0.00002203,0.0000 0545,0.00001390,-0.00001943,0.00000349,-0.00001042,-0.00000808,-0.0000 0002,-0.00000169,0.00000774,-0.00000493,-0.00000088,-0.00000057,-0.000 00007,0.00000511,0.00000483,0.00000009,-0.00000050,0.00000425,0.000001 18,0.00000294,0.00006272,0.00003736,0.00000739,0.00018535,-0.00002874, 0.00003485,0.00002949,-0.00001127,0.00000148,-0.00002546,0.00001758,-0 .00000434,0.00002587,-0.00000703,-0.00001465,-0.00000834,-0.00000152,0 .00000177,-0.00002061,-0.00003303,-0.00001127,0.00000870,0.00002106,0. 00001395,0.00001811,0.00001966,0.00000010,-0.00000593,-0.00001720,-0.0 0000930,0.00000093,0.00000211,-0.00000028,0.00000203,0.00000158,0.0000 0053,-0.00000097,0.00000039,0.00000099,-0.00054945,0.00012596,-0.00022 964,0.00018343,-0.00080917,-0.00018437,-0.00005375,-0.00003580,-0.0000 5349,0.00000411,-0.00005735,0.00000328,-0.00015245,-0.00006099,-0.0000 5981,-0.00002516,-0.00007557,-0.00015442,0.00001896,0.00003850,0.00001 352,0.00000169,0.00001895,-0.00000013,0.00002388,-0.00000338,0.0000046 9,0.00006436,0.00004773,-0.00002594,0.00020316,0.00056313,0.00000178,- 0.00129637,0.00066758,-0.00103727,-0.00003254,0.00009845,0.00007660,0. 00007820,-0.00006822,-0.00001022,0.00004781,0.00005550,-0.00001016,-0. 00006331,-0.00003666,0.00003204,-0.00012064,0.00041012,0.00015773,-0.0 0003213,-0.00026170,-0.00012628,0.00006104,-0.00017486,0.00000333,0.00 002723,0.00007597,0.00001568,0.00002451,-0.00002646,-0.00000094,-0.000 00201,-0.00002199,-0.00000118,0.00000326,-0.00000634,-0.00000619,0.000 57777,0.00107258,0.00011552,0.00524817,-0.00311643,0.00374428,0.094323 00,-0.09662601,0.03496323,0.02364710,-0.01073894,0.00871236,0.00124173 ,0.00054337,0.00204531,-0.00007362,0.00000822,0.00004991,-0.09124795,0 .10477849,0.00001591,0.00000114,-0.00000187,0.00002836,-0.00000006,-0. 00000934,0.00000154,0.00000090,0.00000297,0.00000171,0.00000359,0.0000 0069,-0.00000362,-0.00000203,-0.00000103,0.00000077,0.00000024,0.00000 066,-0.00000134,-0.00000036,-0.00000059,-0.00000048,0.00000012,-0.0000 0015,-0.00000091,0.00000005,0.00000151,-0.00002165,0.00000269,0.000008 50,-0.00003150,-0.00000575,-0.00000559,-0.00000683,0.00000012,-0.00000 299,0.00000412,-0.00000061,0.00000106,-0.00000284,-0.00000435,-0.00000 199,0.00000083,0.00000168,0.00000088,0.00001049,-0.00000347,0.00000144 ,-0.00000830,0.00000081,-0.00000295,-0.00000826,0.00000415,0.00000152, 0.00000620,-0.00000120,-0.00000116,-0.00000022,0.00000032,-0.00000051, 0.00000125,0.00000036,-0.00000174,-0.00000021,0.00000042,0.00000061,0. 00000830,0.00000721,-0.00001362,0.00005476,0.00001906,0.00002969,0.000 02992,0.00003255,0.00001361,0.00001785,-0.00000558,-0.00000818,0.00001 367,0.00000192,0.00001209,0.00000304,0.00000044,0.00000149,-0.00000822 ,-0.00000290,-0.00000516,0.00000062,0.00000266,-0.00000355,-0.00000370 ,-0.00000120,-0.00000024,-0.00000203,0.00000092,0.00000234,-0.00002755 ,-0.00003115,-0.00000380,-0.00002095,-0.00001796,-0.00002826,-0.000063 30,-0.00002441,-0.00002055,0.00004979,-0.00000760,0.00001758,-0.000021 81,-0.00000060,0.00000887,0.00000850,0.00000295,-0.00000188,0.00001211 ,0.00002302,0.00001008,-0.00000452,-0.00001494,-0.00001083,-0.00001094 ,-0.00001365,-0.00000149,0.00000408,0.00001067,0.00000563,-0.00000048, -0.00000135,0.00000003,-0.00000138,-0.00000084,-0.00000026,0.00000069, -0.00000058,-0.00000056,0.00007156,-0.00011656,0.00036336,-0.00041901, 0.00042315,0.00013797,0.00003091,-0.00004513,0.00001835,-0.00000276,0. 00003342,0.00002249,0.00003236,0.00001042,-0.00003687,-0.00000275,-0.0 0000416,-0.00005060,-0.00000679,-0.00001441,-0.00001930,0.00000329,-0. 00000938,-0.00000099,-0.00002126,-0.00000595,-0.00000848,-0.00000184,- 0.00000296,-0.00000194,-0.00027395,-0.00045707,-0.00014110,0.00065926, -0.00073438,0.00037557,0.00003323,0.00002294,-0.00002765,0.00001808,-0 .00003152,-0.00000544,-0.00001672,-0.00003061,-0.00000405,0.00002759,0 .00002488,-0.00001035,0.00027588,0.00018867,0.00093204,-0.00057704,-0. 00007878,-0.00038147,-0.00009934,0.00011298,-0.00032937,0.00006742,-0. 00022681,-0.00009991,0.00001617,0.00001164,0.00000914,-0.00001712,0.00 003961,0.00000601,0.00002043,-0.00000173,-0.00001020,0.00126913,0.0013 7459,-0.00053216,0.02037609,-0.01102970,0.00854852,-0.06000935,0.03417 546,-0.07442749,-0.01675227,0.01290091,-0.00655893,-0.00023621,0.00012 123,-0.00195572,-0.00003187,-0.00015746,0.00002669,0.07423223,-0.03052 067,0.08463823,0.00002337,0.00000199,-0.00000231,0.00004436,-0.0000017 1,-0.00001574,0.00000263,0.00000072,0.00000426,0.00000284,0.00000485,0 .00000045,-0.00000559,-0.00000287,-0.00000131,0.00000126,0.00000053,0. 00000128,-0.00000206,-0.00000042,-0.00000078,-0.00000073,0.00000010,-0 .00000015,-0.00000092,0.00000007,0.00000209,-0.00003243,0.00000594,0.0 0001425,-0.00004966,-0.00000437,-0.00000708,-0.00001018,0.00000087,-0. 00000420,0.00000577,-0.00000120,0.00000144,-0.00000450,-0.00000579,-0. 00000248,0.00000117,0.00000237,0.00000113,0.00001386,-0.00000632,-0.00 000115,-0.00001061,0.00000195,-0.00000232,-0.00001163,0.00000646,0.000 00324,0.00000806,-0.00000192,-0.00000213,0.00000017,0.00000077,-0.0000 0072,0.00000170,0.,-0.00000274,-0.00000042,0.00000043,0.00000116,0.000 02018,0.00000985,-0.00002118,0.00011169,0.00000122,0.00006816,0.000018 73,0.00000917,0.00000481,0.00002790,-0.00000932,-0.00001307,0.00002411 ,-0.00000254,0.00001349,0.00000942,-0.00000052,0.00000158,-0.00000900, 0.00000287,-0.00000196,0.00000048,0.00000120,-0.00000588,-0.00000517,- 0.00000052,0.00000016,-0.00000500,-0.00000027,-0.00000156,-0.00005849, -0.00003595,-0.00000642,-0.00012856,0.00002827,-0.00003401,-0.00004755 ,0.,-0.00001059,0.00003702,-0.00001568,0.00001050,-0.00003234,0.000007 28,0.00001594,0.00001095,0.00000236,-0.00000254,0.00002620,0.00003585, 0.00001007,-0.00001200,-0.00002238,-0.00001444,-0.00002217,-0.00002200 ,0.00000074,0.00000764,0.00001884,0.00001008,-0.00000057,-0.00000212,0 .00000019,-0.00000261,-0.00000141,-0.00000061,0.00000129,-0.00000045,- 0.00000057,0.00008421,-0.00028943,0.00024336,0.00005806,0.00044618,0.0 0017460,0.00004752,0.00007522,0.00004995,0.00001983,0.00002502,-0.0000 1265,0.00006768,0.00002143,-0.00007967,-0.00001395,0.00002545,-0.00003 955,-0.00001285,-0.00002369,-0.00001684,-0.00001324,-0.00000653,-0.000 00247,-0.00003826,-0.00001108,-0.00001242,-0.00001430,0.00003860,-0.00 000909,-0.00045470,-0.00026700,-0.00065906,0.00093228,-0.00069467,-0.0 0005717,-0.00000502,-0.00005509,-0.00011220,-0.00004021,0.00005150,0.0 0005223,-0.00005504,-0.00003270,-0.00000041,0.00006531,0.00002697,-0.0 0000552,0.00007928,-0.00010837,0.00020763,-0.00010346,0.00010093,-0.00 007964,-0.00007310,0.00013087,-0.00012065,0.00003122,-0.00011746,-0.00 005085,-0.00000665,0.00001901,-0.00000433,-0.00000477,0.00001910,0.000 00176,0.00000449,-0.00000799,0.00000153,-0.00023828,-0.00031828,0.0005 5683,0.00001102,0.00079591,-0.00059701,0.00380495,-0.00166687,0.001305 11,-0.20668351,0.02750806,-0.12129162,-0.00387918,-0.00013421,-0.00573 398,0.00025708,-0.00016460,0.00000228,-0.00006230,-0.00121963,0.000481 10,0.24043927,0.00000692,0.00000092,-0.00000018,0.00001597,-0.00000270 ,-0.00000671,0.00000119,-0.00000151,0.00000162,0.00000115,0.00000036,- 0.00000030,-0.00000188,-0.00000052,-0.00000032,0.00000049,0.00000026,0 .00000081,-0.00000078,0.00000003,-0.00000018,-0.00000029,-0.00000011,0 .00000007,0.00000027,-0.00000004,0.00000021,-0.00001031,0.00000412,0.0 0000600,-0.00001856,0.00000358,-0.00000080,-0.00000297,0.00000222,-0.0 0000173,0.00000133,-0.00000098,0.00000063,-0.00000163,-0.00000022,-0.0 0000049,0.00000032,0.00000041,0.00000023,0.00000267,-0.00000323,-0.000 00341,-0.00000146,0.00000123,0.00000124,-0.00000296,0.00000242,0.00000 186,0.00000116,-0.00000073,-0.00000108,0.00000048,0.00000052,-0.000000 21,0.00000032,-0.00000038,-0.00000110,-0.00000034,0.,0.00000066,0.0000 1254,-0.00000079,-0.00000284,0.00004678,-0.00002099,0.00003175,-0.0000 1044,-0.00002153,-0.00000844,0.00000616,-0.00000418,-0.00000651,0.0000 1131,-0.00000645,-0.00000138,0.00001019,-0.00000273,-0.00000222,-0.000 00147,0.00000472,0.00000312,-0.00000006,-0.00000161,-0.00000245,-0.000 00139,0.00000055,0.00000018,-0.00000294,-0.00000052,-0.00000522,-0.000 02504,0.00000960,-0.00000032,-0.00006775,0.00006844,-0.00000184,0.0000 1303,0.00002295,0.00000739,-0.00001097,-0.00000913,-0.00000256,-0.0000 0853,0.00000913,0.00000732,0.00000187,-0.00000156,-0.00000046,0.000021 92,0.00000666,-0.00000957,-0.00001382,-0.00000219,0.00000116,-0.000015 08,-0.00000670,0.00000634,0.00000476,0.00000752,0.00000421,0.00000059, -0.00000035,-0.00000017,-0.00000189,-0.00000024,-0.00000031,0.00000117 ,0.00000023,0.00000104,0.00000652,0.00000085,0.00014109,0.00220617,-0. 00067882,-0.00124477,-0.00029719,0.00019940,0.00014861,0.00006093,-0.0 0012851,-0.00018690,0.00002840,-0.00007219,-0.00001642,0.00001159,-0.0 0006390,-0.00002183,-0.00001142,-0.00001184,0.00000479,-0.00007689,0.0 0003406,0.00000528,0.00000143,-0.00000017,0.00000069,-0.00013395,-0.00 003841,0.00011128,-0.00017707,0.00068140,0.00035793,-0.00399197,-0.004 87662,-0.00515422,-0.00022232,-0.00008457,-0.00009144,-0.00000816,0.00 016592,0.00022429,-0.00007224,0.00002146,0.00004630,0.00003390,-0.0000 1867,-0.00001520,-0.00007950,-0.00016808,-0.00018597,0.00008226,0.0000 6708,0.00009999,0.00001772,0.00007304,0.00003969,-0.00001566,0.0000190 7,0.00002099,-0.00000651,0.00000732,-0.00000153,0.00000285,-0.00000331 ,-0.00000378,-0.00000323,0.00000655,0.00000391,0.00018757,0.00039501,- 0.00039092,0.00100749,-0.00123081,-0.00098582,0.01985204,-0.00742897,0 .02054924,0.02515361,-0.05567754,0.01759053,-0.02073226,0.00601065,-0. 01582735,0.00036811,-0.00026075,-0.00034988,-0.00129834,-0.00356840,0. 00248996,-0.03279019,0.06249180,0.00001330,0.00000138,-0.00000102,0.00 002686,-0.00000259,-0.00001021,0.00000191,-0.00000022,0.00000232,0.000 00193,0.00000200,0.00000008,-0.00000336,-0.00000142,-0.00000068,0.0000 0082,0.00000037,0.00000102,-0.00000127,-0.00000010,-0.00000044,-0.0000 0042,-0.00000005,0.,-0.00000018,-0.00000002,0.00000097,-0.00001890,0.0 0000489,0.00000945,-0.00002966,0.00000047,-0.00000244,-0.00000606,0.00 000128,-0.00000243,0.00000323,-0.00000091,0.00000079,-0.00000290,-0.00 000236,-0.00000127,0.00000073,0.00000114,0.00000064,0.00000702,-0.0000 0463,-0.00000292,-0.00000473,0.00000160,0.00000007,-0.00000638,0.00000 407,0.00000254,0.00000352,-0.00000124,-0.00000144,0.00000044,0.0000006 6,-0.00000035,0.00000077,-0.00000022,-0.00000190,-0.00000045,0.0000000 9,0.00000091,0.00001638,0.00000486,-0.00001288,0.00007223,-0.00000937, 0.00004493,0.00000318,-0.00000605,-0.00000310,0.00001254,-0.00000465,- 0.00001301,0.00001538,-0.00000554,0.00000471,0.00000920,-0.00000194,-0 .00000087,-0.00000455,0.00000347,0.00000142,0.00000006,-0.00000101,-0. 00000323,-0.00000327,-0.00000014,0.00000021,-0.00000269,-0.00000031,-0 .00000229,-0.00004037,-0.00001161,-0.00000125,-0.00010695,0.00004630,- 0.00001168,-0.00001423,0.00000959,0.00000292,0.00001361,-0.00000994,0. 00000078,-0.00001715,0.00000774,0.00001234,0.00000553,0.00000006,-0.00 000145,0.00002377,0.00001680,-0.00000256,-0.00001340,-0.00000968,-0.00 000437,-0.00001806,-0.00001229,0.00000431,0.00000585,0.00001189,0.0000 0668,0.00000016,-0.00000102,0.,-0.00000217,-0.00000064,-0.00000046,0.0 0000123,0.00000009,0.00000043,0.00007791,0.00012073,0.00004885,0.00177 910,-0.00063578,-0.00113221,-0.00028813,0.00017702,0.00019336,0.000036 04,-0.00010571,-0.00017642,0.00007382,-0.00005706,0.00005468,0.0000307 5,-0.00001244,0.00006526,-0.00000937,-0.00001639,0.00000173,-0.0000624 6,0.00002051,0.00000911,0.00000689,0.00000599,0.00000463,-0.00011381,- 0.00005242,0.00008791,-0.00008200,0.00054072,0.00065269,-0.00285682,-0 .00401829,-0.00183506,-0.00010770,-0.00007416,-0.00006553,-0.00003119, 0.00013575,0.00015623,-0.00005512,0.00000523,0.00004845,0.00002541,-0. 00001170,-0.00002298,0.00005564,-0.00012436,-0.00018177,0.00000743,0.0 0004437,0.00013329,-0.00002735,0.00004173,0.00005568,0.00000729,-0.000 01190,-0.00002087,0.00000300,-0.00000446,0.00000250,-0.00000068,0.0000 0079,0.00000265,-0.00000275,0.00001030,0.00000794,-0.00091342,-0.00067 824,-0.00050937,-0.00186423,0.00157190,0.00040314,-0.01613070,0.004228 90,-0.01300768,-0.12897404,0.02072189,-0.14420573,-0.01285489,0.004745 92,-0.00948479,0.00037990,-0.00036027,-0.00022690,0.00129977,0.0022505 3,-0.00168192,0.12588280,-0.01851518,0.15518719,0.00000767,0.00000072, -0.00000049,0.00001666,-0.00000254,-0.00000605,0.00000113,-0.00000173, 0.00000227,0.00000112,0.,0.00000033,-0.00000200,-0.00000031,-0.0000006 0,0.00000048,0.00000026,0.00000073,-0.00000096,0.00000006,-0.00000039, -0.00000022,-0.00000020,0.00000007,-0.00000007,0.00000002,0.00000039,- 0.00001134,0.00000374,0.00000540,-0.00001854,0.00000133,-0.00000213,-0 .00000339,0.00000272,-0.00000250,0.00000173,-0.00000127,0.00000096,-0. 00000170,0.00000006,-0.00000122,0.00000059,0.00000027,0.00000057,0.000 00523,-0.00000355,-0.00000068,-0.00000375,0.00000181,-0.00000111,-0.00 000445,0.00000328,0.00000115,0.00000273,-0.00000177,-0.00000033,0.0000 0035,0.00000063,0.00000001,0.00000036,-0.00000021,-0.00000106,-0.00000 027,-0.00000011,0.00000035,0.00001190,0.00000351,-0.00000949,0.0000585 1,-0.00001402,0.00004171,-0.00000184,-0.00001163,-0.00000447,0.0000091 6,-0.00000384,-0.00000741,0.00001045,-0.00000398,0.00000360,0.00000398 ,-0.00000024,0.00000004,-0.00000336,0.00000368,0.00000169,0.00000006,- 0.00000054,-0.00000264,-0.00000187,0.00000018,0.00000009,-0.00000188,- 0.00000083,-0.00000330,-0.00003137,-0.00000776,-0.00000334,-0.00010561 ,0.00003757,-0.00001176,-0.00000396,0.00001623,0.00000244,0.00000435,- 0.00001171,0.00000097,-0.00001116,0.00000746,0.00000737,0.00000299,-0. 00000107,-0.00000054,0.00001410,0.00000796,-0.00000238,-0.00000817,-0. 00000380,-0.00000160,-0.00001122,-0.00000587,0.00000252,0.00000353,0.0 0000523,0.00000385,0.00000031,-0.00000043,-0.00000038,-0.00000145,-0.0 0000016,-0.00000016,0.00000089,-0.00000008,0.00000067,0.00002858,-0.00 013959,0.00007140,0.00485918,0.00443879,-0.00642439,0.00019964,0.00029 265,-0.00024952,0.00005016,-0.00000856,-0.00010769,0.00006815,-0.00000 690,-0.00000410,0.00008145,-0.00014816,0.00011862,-0.00002783,-0.00004 618,0.00000520,-0.00001016,0.00000003,0.00000391,-0.00000609,-0.000007 41,0.00000327,-0.00043001,-0.00088042,0.00092357,-0.00071241,-0.000005 93,0.00100138,-0.00897418,0.02019389,-0.02508264,-0.00039528,-0.000470 76,-0.00017598,-0.00004952,0.00027773,0.00023723,-0.00000079,-0.000024 78,0.00009339,-0.00000508,0.00003139,-0.00001627,-0.00003299,-0.000218 39,-0.00001885,0.00001840,0.00010554,0.00008458,0.00000042,0.00006656, 0.00000104,0.00000664,-0.00002857,-0.00001188,-0.00000638,0.00001160,- 0.00000194,0.00000033,0.00000501,0.00000055,-0.00000456,0.00000517,0.0 0000728,-0.00658028,-0.01907727,0.01294897,-0.00070374,0.00192824,-0.0 0066408,0.00052270,0.00019480,-0.00039355,0.00033136,-0.00242164,0.003 54012,-0.06224076,-0.04903595,0.04022836,-0.00016859,-0.00103537,0.000 22499,0.00004156,-0.00025925,0.00007312,0.00006169,-0.00000343,0.00034 816,0.07826650,-0.00000182,-0.00000047,0.00000012,-0.00000367,-0.00000 134,0.00000264,-0.00000023,-0.00000286,0.00000170,-0.00000045,-0.00000 200,0.00000129,0.00000075,0.00000100,-0.00000066,-0.00000008,-0.000000 08,-0.00000002,-0.00000024,0.00000019,-0.00000038,0.00000022,-0.000000 20,0.00000013,0.00000040,0.00000019,-0.00000046,0.00000199,0.00000052, -0.00000297,0.00000211,0.00000377,-0.00000270,0.00000126,0.00000354,-0 .00000200,-0.00000083,-0.00000123,0.00000091,0.00000019,0.00000223,-0. 00000162,0.00000054,-0.00000053,0.00000071,0.00000432,-0.00000025,0.00 000712,-0.00000454,0.00000186,-0.00000596,-0.00000223,0.00000138,-0.00 000231,0.00000278,-0.00000317,0.00000257,0.00000010,0.00000047,0.00000 060,-0.00000056,-0.00000022,0.00000136,0.00000062,-0.00000027,-0.00000 125,-0.00000593,-0.00000946,0.00001607,-0.00002372,-0.00001177,-0.0000 1150,-0.00000932,-0.00001103,-0.00000036,-0.00000160,-0.00000373,0.000 00910,0.00000027,-0.00000225,-0.00000078,0.00000073,-0.00000130,-0.000 00040,0.00000238,0.00000079,-0.00000023,-0.00000140,-0.00000057,0.0000 0012,0.00000316,0.00000083,-0.00000059,0.00000083,0.00000089,-0.000002 60,0.00001820,0.00002090,-0.00000582,0.00004291,0.00000570,0.00000112, 0.00001799,0.00001308,0.00000030,-0.00001453,-0.00000167,-0.00000131,0 .00000481,0.00000435,-0.00000686,-0.00000211,-0.00000235,0.00000123,-0 .00000663,-0.00000675,0.00000432,0.00000259,0.00000356,-0.00000220,0.0 0000431,0.00000688,-0.00000431,-0.00000066,-0.00000373,0.00000154,0.00 000062,0.00000096,-0.00000049,-0.00000021,0.00000049,-0.00000002,0.000 00025,-0.00000028,0.00000011,-0.00006991,-0.00001434,0.00012947,-0.002 53723,0.00120666,0.00060101,0.00035199,0.00013397,-0.00019157,-0.00001 118,0.00001918,0.00015659,-0.00002533,-0.00000836,-0.00004357,-0.00001 970,0.00000623,-0.00005687,-0.00000979,0.00003751,-0.00000994,0.000029 58,-0.00000766,-0.00001268,-0.00000431,0.00000144,-0.00000403,0.001258 18,0.00026812,-0.00044178,0.00014453,-0.00010357,-0.00034981,0.0053867 7,0.00118629,0.00515767,0.00006657,0.00003133,-0.00027003,-0.00005263, -0.00008879,-0.00007296,-0.00004008,0.00003626,-0.00007958,0.00002260, -0.00003194,0.00004129,-0.00007605,-0.00001112,0.00000222,0.00003645,0 .00000779,-0.00002161,0.00002819,0.00002624,-0.00001439,-0.00001120,0. 00000060,0.00001940,-0.00000521,0.00000632,-0.00000750,0.00000219,-0.0 0000034,-0.00000076,-0.00000562,-0.00000619,0.00000132,0.00225910,0.00 548982,-0.00465877,0.00118411,-0.00071310,-0.00084086,-0.00017464,-0.0 0068334,-0.00466847,-0.00918660,-0.02425094,0.01783593,-0.04664005,-0. 20718392,0.11852042,-0.00030502,0.00144886,0.00008613,0.00007887,-0.00 027169,0.00040161,-0.00001660,0.00082333,-0.00030397,0.04756343,0.2196 3806,0.00001986,0.00000172,-0.00000190,0.00003915,-0.00000095,-0.00001 390,0.00000227,0.00000099,0.00000344,0.00000251,0.00000485,0.00000025, -0.00000483,-0.00000264,-0.00000105,0.00000115,0.00000058,0.00000110,- 0.00000174,-0.00000043,-0.00000061,-0.00000066,0.00000012,-0.00000013, -0.00000091,0.00000007,0.00000194,-0.00002780,0.00000515,0.00001249,-0 .00004369,-0.00000343,-0.00000525,-0.00000888,0.00000024,-0.00000334,0 .00000492,-0.00000097,0.00000114,-0.00000384,-0.00000575,-0.00000199,0 .00000086,0.00000226,0.00000094,0.00001062,-0.00000515,-0.00000161,-0. 00000803,0.00000148,-0.00000140,-0.00000917,0.00000518,0.00000279,0.00 000614,-0.00000125,-0.00000167,0.00000021,0.00000065,-0.00000067,0.000 00140,-0.00000008,-0.00000259,-0.00000049,0.00000032,0.00000109,0.0000 2337,0.00001278,-0.00002598,0.00012497,-0.00000701,0.00008012,0.000009 34,-0.00000422,-0.00000298,0.00002447,-0.00000617,-0.00001546,0.000021 50,-0.00000427,0.00001083,0.00001043,-0.00000030,0.00000129,-0.0000081 4,0.00000529,0.00000097,0.00000057,-0.00000013,-0.00000553,-0.00000548 ,0.,0.00000069,-0.00000515,-0.00000160,-0.00000329,-0.00006807,-0.0000 3771,-0.00000546,-0.00018988,0.00003512,-0.00003577,-0.00003090,0.0000 1128,-0.00000126,0.00002621,-0.00001757,0.00000461,-0.00002869,0.00000 793,0.00001659,0.00000928,0.00000177,-0.00000211,0.00002513,0.00003849 ,0.00001056,-0.00001119,-0.00002508,-0.00001484,-0.00002129,-0.0000236 2,0.00000122,0.00000737,0.00002171,0.00000971,-0.00000167,-0.00000271, 0.00000088,-0.00000222,-0.00000222,-0.00000051,0.00000097,0.00000011,- 0.00000125,0.00022223,-0.00016239,0.00011255,0.00623263,0.00023075,-0. 00077467,0.00020598,0.00009671,0.00004026,0.00000934,-0.00004392,-0.00 005564,0.00013748,0.00004171,0.00001225,0.00005859,-0.00010932,0.00010 396,-0.00008492,-0.00013476,-0.00002662,-0.00002730,0.00000026,0.00000 122,-0.00001858,-0.00000925,-0.00000055,-0.00107755,-0.00037180,0.0012 7288,-0.00080499,0.00050923,0.00041866,-0.01180326,0.02014102,-0.02345 897,-0.00036816,-0.00041066,0.00001833,-0.00001029,0.00044754,0.000201 92,-0.00006285,-0.00004222,0.00002236,0.00006669,0.00002696,-0.0000257 2,0.00003504,-0.00029623,-0.00010368,0.00000319,0.00014841,0.00011585, -0.00005830,0.00013848,-0.00000168,0.00001845,-0.00006561,-0.00003286, -0.00000802,0.00001565,-0.00000312,-0.00000038,0.00001098,0.00000192,- 0.00000397,0.00000640,0.00001074,0.00420164,0.01254722,-0.00720777,0.0 0021743,-0.00078489,-0.00045973,0.00038246,-0.00181448,-0.00291092,-0. 00374362,-0.01633911,0.01212128,0.03557288,0.11617089,-0.13753108,-0.0 0041463,-0.00024309,0.00145085,0.00010354,-0.00034368,0.00043474,0.000 23836,0.00112706,0.00076255,-0.02987843,-0.13036212,0.15447205,0.00000 045,0.00000014,-0.00000008,-0.00000066,0.00000031,-0.00000043,0.000000 23,0.00000119,-0.00000111,0.00000020,0.00000068,-0.00000036,-0.0000001 2,-0.00000039,0.00000018,-0.00000002,0.00000008,-0.00000005,0.00000019 ,-0.00000006,0.00000009,-0.00000005,0.00000009,0.,-0.00000001,-0.00000 003,0.00000015,-0.00000013,-0.00000038,0.00000062,0.00000155,-0.000001 21,0.00000099,-0.00000037,-0.00000153,0.00000111,0.00000024,0.00000052 ,-0.00000040,-0.00000013,-0.00000083,0.00000062,-0.00000012,0.00000020 ,-0.00000022,-0.00000013,0.00000010,-0.00000120,0.00000034,-0.00000044 ,0.00000084,-0.00000006,-0.00000024,0.00000055,-0.00000022,0.00000062, -0.00000040,-0.00000009,-0.00000014,-0.00000017,0.00000008,0.00000007, -0.00000005,0.00000005,0.00000013,0.00000015,-0.00000190,0.00000092,-0 .00000064,-0.00001501,0.00000888,-0.00001874,0.00000282,0.00000596,0.0 0000268,-0.00000081,0.00000101,0.00000026,-0.00000159,0.00000145,-0.00 000004,-0.00000151,0.00000014,0.00000035,0.00000092,-0.00000151,-0.000 00094,0.00000006,0.00000035,0.00000079,-0.00000014,-0.00000026,0.00000 008,-0.00000009,-0.00000037,0.00000216,0.00000663,-0.00000087,0.000004 77,0.00003769,-0.00001189,0.00000948,-0.00000314,-0.00000797,-0.000001 22,0.00000093,0.00000425,-0.00000037,0.00000041,-0.00000231,-0.0000001 0,0.00000031,0.00000078,-0.00000038,0.00000020,-0.00000161,-0.00000334 ,0.00000005,0.00000109,0.00000323,0.00000010,-0.00000010,0.00000148,0. 00000016,-0.00000076,-0.00000238,-0.00000011,-0.00000002,0.00000046,0. 00000035,0.00000019,0.00000007,-0.00000025,0.00000044,0.00000007,-0.00 005591,-0.00001673,0.00009449,-0.00026687,-0.00018958,0.00019488,-0.00 000455,-0.00002082,-0.00001900,-0.00000442,0.00000198,0.00001104,-0.00 001612,-0.00001099,-0.00002689,-0.00008597,0.00004675,-0.00007276,0.00 000224,-0.00000048,0.00000056,0.00000633,0.00000124,-0.00000015,0.0000 0068,-0.00000055,-0.00000094,-0.00004896,0.00000452,-0.00003631,0.0000 5999,-0.00003143,-0.00005819,-0.00103243,-0.00084400,0.00064503,0.0000 2644,0.00005347,0.00005609,0.00004177,-0.00002612,-0.00006649,0.000007 61,-0.00000038,0.00000041,-0.00000720,0.00000018,0.00000183,-0.0000000 5,0.00009438,0.00005033,-0.00001515,-0.00003855,-0.00003729,0.00000335 ,-0.00003653,-0.00000595,0.00000222,0.00000992,0.00000338,0.00000370,- 0.00000554,0.00000227,-0.00000080,-0.00000292,-0.00000108,0.00000445,- 0.00000228,-0.00000457,-0.00166835,-0.00200960,0.00046881,-0.13517012, -0.03542058,-0.10760723,0.01107401,0.00424264,0.01117733,-0.00021981,0 .00037066,-0.00021087,0.00019293,0.00030337,0.00000782,0.00037229,0.00 059234,-0.00000039,0.00111329,0.00051566,0.00001997,0.00004334,0.00006 676,0.00002714,0.00002242,-0.00007765,-0.00014633,0.16057429,0.0000055 4,0.00000072,-0.00000032,0.00001095,-0.00000132,-0.00000510,0.00000095 ,0.00000102,-0.00000010,0.00000104,0.00000082,-0.00000066,-0.00000161, -0.00000066,0.00000006,0.00000028,0.00000027,0.00000041,-0.00000034,-0 .00000002,0.,-0.00000025,-0.00000005,0.,-0.00000019,-0.00000006,0.0000 0058,-0.00000762,0.00000217,0.00000504,-0.00001065,-0.00000107,0.00000 035,-0.00000289,-0.00000078,0.00000015,0.00000155,-0.00000004,-0.00000 012,-0.00000123,-0.00000094,0.00000037,0.00000013,0.00000032,-0.000000 08,0.00000171,-0.00000264,-0.00000445,-0.00000055,0.00000077,0.0000021 9,-0.00000219,0.00000179,0.00000219,0.00000068,-0.00000003,-0.00000138 ,0.00000029,0.00000031,-0.00000016,0.00000046,-0.00000017,-0.00000120, -0.00000035,-0.00000009,0.00000074,0.00000662,0.00000541,-0.00001060,0 .00003028,0.00000465,0.00000933,0.00000348,0.00000006,0.00000041,0.000 00644,-0.00000102,-0.00000809,0.00000463,-0.00000096,0.00000302,0.0000 0050,0.00000040,0.00000100,-0.00000129,0.00000093,0.00000035,0.0000003 1,-0.00000039,-0.00000081,-0.00000196,-0.00000045,0.00000024,-0.000000 95,-0.00000091,0.00000203,-0.00001860,-0.00001487,0.00000326,-0.000052 06,-0.00000428,0.00000033,-0.00000984,0.00000128,0.00000349,0.00001101 ,-0.00000356,-0.00000295,-0.00000849,0.00000258,0.00000732,0.00000267, 0.00000038,-0.00000115,0.00000741,0.00000654,-0.00000141,-0.00000316,- 0.00000353,0.00000052,-0.00000650,-0.00000508,0.00000202,0.00000178,0. 00000322,0.00000065,-0.00000015,-0.00000052,0.00000031,-0.00000029,-0. 00000011,-0.00000017,0.00000002,0.00000028,-0.00000003,0.00001065,0.00 005392,-0.00017227,-0.00029886,0.00000394,-0.00001468,-0.00001443,-0.0 0001524,0.00002049,-0.00001332,0.00001854,-0.00001389,0.00002692,0.000 01950,0.00002857,0.00000606,0.00006102,0.00002614,0.00000203,-0.000002 52,-0.00000232,0.00000260,-0.00000520,0.00000201,0.00000608,0.00000341 ,0.00000416,0.00001550,0.00000289,-0.00004466,0.00009584,-0.00007968,0 .00010605,-0.00099551,-0.00059269,0.00049838,0.00004862,0.00000997,0.0 0000238,-0.00006313,-0.00006820,-0.00003149,0.00000586,-0.00001332,0.0 0001029,-0.00000079,0.00000568,-0.00000853,0.00000862,-0.00002714,-0.0 0017109,0.00002120,0.00004401,0.00010100,-0.00002322,-0.00002309,0.000 08033,0.00000626,-0.00002417,-0.00002534,-0.00000356,0.00000226,-0.000 00539,0.00000005,0.00000529,0.00000219,-0.00000537,0.00000219,0.000010 14,0.00237145,0.00447546,0.00021400,-0.03505010,-0.06173601,-0.0474443 1,-0.00416102,0.00060405,-0.00776091,0.00043130,-0.00082270,-0.0005887 8,0.00010887,-0.00050877,0.00018961,-0.00020487,-0.00008047,-0.0002907 8,-0.00006759,0.00005783,-0.00037451,0.00003630,0.00004880,-0.00015227 ,-0.00017408,0.00012180,0.00002718,0.03779622,0.08570758,0.00001911,0. 00000205,-0.00000130,0.00003906,-0.00000425,-0.00001545,0.00000274,-0. 00000044,0.00000320,0.00000285,0.00000239,-0.00000045,-0.00000500,-0.0 0000187,-0.00000077,0.00000108,0.00000062,0.00000151,-0.00000177,-0.00 000011,-0.00000049,-0.00000069,-0.00000017,0.00000002,-0.00000033,-0.0 0000003,0.00000144,-0.00002713,0.00000753,0.00001431,-0.00004276,0.000 00028,-0.00000345,-0.00000868,0.00000199,-0.00000327,0.00000461,-0.000 00146,0.00000108,-0.00000406,-0.00000268,-0.00000132,0.00000091,0.0000 0134,0.00000068,0.00000935,-0.00000747,-0.00000641,-0.00000614,0.00000 277,0.00000143,-0.00000894,0.00000621,0.00000442,0.00000488,-0.0000018 2,-0.00000264,0.00000077,0.00000108,-0.00000043,0.00000125,-0.00000047 ,-0.00000298,-0.00000074,-0.00000003,0.00000152,0.00002289,0.00000817, -0.00002016,0.00011193,-0.00001350,0.00006872,0.00000411,-0.00001115,- 0.00000403,0.00002136,-0.00000791,-0.00001833,0.00002209,-0.00000693,0 .00000792,0.00001093,-0.00000149,0.00000029,-0.00000656,0.00000557,0.0 0000194,0.00000040,-0.00000119,-0.00000505,-0.00000474,-0.00000031,0.0 0000028,-0.00000427,-0.00000111,-0.00000300,-0.00006051,-0.00002374,-0 .00000307,-0.00017509,0.00005167,-0.00002171,-0.00002117,0.00001846,0. 00000434,0.00002118,-0.00001772,0.00000056,-0.00002679,0.00001249,0.00 001848,0.00000807,-0.00000015,-0.00000226,0.00003105,0.00002420,-0.000 00246,-0.00001639,-0.00001293,-0.00000495,-0.00002480,-0.00001701,0.00 000560,0.00000785,0.00001439,0.00000770,0.00000023,-0.00000139,0.00000 002,-0.00000269,-0.00000064,-0.00000058,0.00000143,0.00000007,0.000000 62,0.00013068,0.00002745,-0.00009574,0.00112191,-0.00041011,0.00005899 ,0.00004510,0.00013707,0.00003726,0.00005018,-0.00001148,-0.00005971,0 .00009238,-0.00000772,0.00003363,0.00012497,-0.00001372,0.00009244,-0. 00000918,-0.00001613,0.00001095,-0.00002181,0.00000031,0.00000021,-0.0 0000249,-0.00000037,0.00000378,-0.00027395,-0.00006604,0.00012582,-0.0 0018308,0.00023463,0.00015557,-0.00055378,-0.00077091,0.00094500,-0.00 010890,-0.00013204,-0.00005177,0.00002983,0.00017784,0.00008571,-0.000 07951,-0.00000823,0.00003478,0.00004548,0.00000012,-0.00002259,0.00002 156,-0.00024540,-0.00022614,0.00002487,0.00013888,0.00017046,-0.000045 70,0.00009219,0.00006009,0.00001239,-0.00006283,-0.00004504,-0.0000080 5,0.00001268,-0.00000598,-0.00000042,0.00001154,0.00000391,-0.00000912 ,0.00000794,0.00001718,-0.00125761,-0.00076618,0.00078309,-0.11488011, -0.05139499,-0.21641729,-0.01561343,-0.00695280,-0.01510049,0.00030904 ,-0.00105365,0.00033948,-0.00078327,0.00077983,-0.00181344,0.00023098, 0.00017753,-0.00003811,0.00045518,-0.00062304,0.00088510,-0.00007529,- 0.00006097,0.00028027,0.00013687,0.00002853,0.00016324,0.12469808,0.04 799996,0.22085670,0.00008975,0.00000708,-0.00000958,0.00016459,-0.0000 0616,-0.00005509,0.00001048,0.00000330,0.00001647,0.00001099,0.0000194 4,0.00000508,-0.00002022,-0.00001122,-0.00000649,0.00000507,0.00000191 ,0.00000477,-0.00000805,-0.00000157,-0.00000380,-0.00000264,0.00000063 ,-0.00000030,-0.00000330,0.00000043,0.00000793,-0.00012369,0.00002071, 0.00005016,-0.00018312,-0.00001574,-0.00002774,-0.00003971,0.00000281, -0.00001728,0.00002261,-0.00000421,0.00000597,-0.00001804,-0.00002385, -0.00001289,0.00000558,0.00000971,0.00000618,0.00006046,-0.00002133,0. 00000982,-0.00004775,0.00000736,-0.00001943,-0.00004815,0.00002467,0.0 0000790,0.00003425,-0.00001029,-0.00000366,0.00000020,0.00000300,-0.00 000230,0.00000547,0.00000054,-0.00000885,-0.00000091,0.00000178,0.0000 0260,0.00007347,0.00003637,-0.00007860,0.00039383,0.00001124,0.0002402 3,0.00007210,0.00004234,0.00001728,0.00009319,-0.00002767,-0.00005298, 0.00008794,-0.00001336,0.00005308,0.00003265,-0.00000356,0.00000559,-0 .00003213,0.00000938,-0.00000691,-0.00000036,0.00000260,-0.00001920,-0 .00001844,-0.00000188,0.00000034,-0.00001335,-0.00000090,-0.00000280,- 0.00021293,-0.00013527,-0.00002343,-0.00050957,0.00009463,-0.00011152, -0.00017380,-0.00001654,-0.00003272,0.00013824,-0.00004634,0.00003190, -0.00011390,0.00002177,0.00005718,0.00004150,0.00000976,-0.00000873,0. 00009234,0.00012991,0.00004580,-0.00004369,-0.00008643,-0.00006071,-0. 00008001,-0.00007854,-0.00000313,0.00002903,0.00007267,0.00004324,-0.0 0000179,-0.00000751,0.00000069,-0.00001045,-0.00000494,-0.00000241,0.0 0000569,-0.00000136,-0.00000243,0.00026769,-0.00008043,0.00019540,0.00 035962,0.00041370,-0.00043501,-0.00003107,0.00030772,0.00031103,0.0000 7197,-0.00000176,-0.00014445,0.00031438,-0.00000157,0.00004751,0.00008 334,0.00006993,0.00010567,-0.00002991,-0.00004767,-0.00000932,-0.00006 964,-0.00001313,-0.00000374,-0.00004016,-0.00000001,-0.00000579,0.0001 1441,0.00013620,-0.00017179,-0.00079161,0.00009060,-0.00018933,-0.0014 2469,-0.00032408,0.00058533,-0.00005560,-0.00032070,-0.00037908,-0.000 17898,0.00036513,0.00017488,-0.00019515,-0.00006063,0.00004053,0.00015 508,0.00002646,-0.00003624,0.00034974,-0.00030696,0.00011987,-0.000259 62,0.00019909,0.00004891,-0.00025690,0.00024926,-0.00012372,0.00010872 ,-0.00023183,-0.00013949,0.00001086,0.00000625,0.00000851,-0.00001230, 0.00002876,0.00000986,0.00001727,0.00000516,0.00000653,-0.12762780,-0. 03282386,0.00451192,-0.13763802,0.01982378,-0.01392633,-0.02017899,0.0 2161818,-0.00486671,0.00219385,0.00006122,-0.00312131,-0.01909116,-0.0 3182790,0.00966935,0.01186113,0.00954474,0.00142128,-0.00184556,0.0015 8432,0.00459203,-0.00019145,-0.00032727,0.00130626,-0.00424950,0.00133 432,0.00212502,-0.01528366,0.02799459,-0.00808841,0.29678594,-0.000002 72,0.00000266,0.00000629,0.00002298,-0.00003862,-0.00002018,0.00000480 ,-0.00003364,0.00000996,0.00000282,-0.00003056,-0.00000332,-0.00000267 ,0.00001071,-0.00000049,0.,0.00000113,0.00000528,-0.00000312,0.0000034 7,-0.00000065,-0.00000013,-0.00000397,0.00000193,0.00000647,-0.0000003 1,-0.00000644,-0.00000583,0.00003350,0.00001741,-0.00003007,0.00005525 ,0.00000481,0.00000281,0.00004060,-0.00001298,-0.00000514,-0.00001393, 0.00000615,-0.00000283,0.00003831,0.00000081,0.00000210,-0.00000992,-0 .00000052,0.00000648,-0.00002957,-0.00002553,0.00000057,0.00002063,0.0 0000767,-0.00000969,0.00002012,0.00000932,-0.00000024,-0.00001689,-0.0 0000083,0.00000574,0.00000652,0.00000345,-0.00000235,-0.00000496,-0.00 000121,-0.00000115,-0.00000381,0.00000080,0.00002214,-0.00006078,0.000 07564,0.00002168,-0.00018919,0.00003904,-0.00012369,-0.00019549,-0.000 05474,-0.00000816,-0.00004014,-0.00000501,0.00003851,-0.00004597,-0.00 003490,0.00003651,-0.00001558,-0.00001658,0.00001021,0.00002523,0.0000 2112,-0.00000410,-0.00001271,-0.00000706,0.00001079,0.00000409,-0.0000 0371,-0.00000603,0.00000057,-0.00003498,0.00001407,0.00021023,-0.00000 250,-0.00005827,0.00037080,0.00004424,0.00019651,0.00022013,0.00006220 ,-0.00014040,-0.00006494,-0.00002668,0.00000729,0.00008663,0.00001040, -0.00001549,-0.00003312,0.00000349,0.00009852,-0.00011835,-0.00014425, -0.00007747,0.00011275,0.00009721,-0.00006184,0.00005249,0.00005370,0. 00001709,-0.00005440,-0.00001693,0.00001567,0.00001160,-0.00000836,-0. 00000878,0.00001220,0.00000084,0.00000730,0.00000029,0.00002012,-0.000 05172,-0.00030897,0.00087515,0.00202496,-0.00165149,-0.00131555,0.0000 5940,-0.00002507,-0.00026382,0.00047163,-0.00025487,-0.00012149,-0.000 07341,-0.00034280,-0.00024212,-0.00007527,-0.00028079,-0.00025885,0.00 011204,0.00018117,0.00000199,-0.00005928,0.00009272,-0.00001829,0.0000 0607,-0.00001654,-0.00000391,0.00008739,0.00011048,-0.00013426,-0.0008 2424,0.00224170,0.00011740,-0.00451905,0.00261674,0.00015743,-0.000701 35,0.00071300,0.00018819,0.00133983,-0.00098068,0.00035704,-0.00038110 ,0.00025496,0.00011207,0.00009579,-0.00015533,0.00001589,-0.00043299,- 0.00083046,-0.00064967,0.00037051,0.00042249,0.00039974,0.00023783,0.0 0044016,0.00010488,-0.00011509,-0.00007339,0.00007005,-0.00005867,0.00 007758,-0.00004906,0.00001229,0.00001358,-0.00001162,-0.00005136,0.000 00684,0.00004448,-0.05183321,-0.15451768,0.01270393,0.05915750,-0.0803 5685,0.00459041,0.02254815,-0.02114873,0.00759479,-0.00292429,-0.00657 657,-0.00107090,-0.00457546,-0.00307383,0.00532550,-0.02116760,-0.0352 2754,0.00717638,0.00282103,-0.00159521,-0.00489588,0.00053875,0.000475 33,-0.00041165,-0.00088389,0.00161314,-0.00055225,0.01133471,-0.008820 34,0.00689127,0.02069478,0.40109212,-0.00003009,-0.00000026,0.00000475 ,-0.00005400,-0.00000247,0.00000789,-0.00000128,0.00000516,-0.00001458 ,-0.00000145,-0.00000657,-0.00000834,0.00000493,0.00000256,0.00000533, -0.00000190,0.00000016,-0.00000090,0.00000408,0.00000080,0.00000289,0. 00000020,-0.00000022,0.00000021,0.00000179,-0.00000078,-0.00000254,0.0 0004274,-0.00000292,-0.00000452,0.00006911,0.00000444,0.00002443,0.000 01126,-0.00000927,0.00001533,-0.00000701,0.00000432,-0.00000578,0.0000 0527,0.00000865,0.00001301,-0.00000363,-0.00000392,-0.00000563,-0.0000 3541,0.00000154,-0.00003685,0.00003354,-0.00000380,0.00003058,0.000022 64,-0.00000935,0.00000864,-0.00002241,0.00001067,-0.00000763,0.0000011 1,-0.00000112,-0.00000029,-0.00000092,-0.00000107,-0.00000071,-0.00000 135,-0.00000087,0.00000319,-0.00001664,0.00000241,0.00000056,-0.000138 78,0.00001350,-0.00013306,-0.00003047,-0.00002366,-0.00001156,-0.00003 515,0.00001573,-0.00000503,-0.00003505,0.00000541,-0.00002580,-0.00001 632,0.00000339,-0.00000015,0.00001596,-0.00000337,0.00000650,0.0000024 0,-0.00000310,0.00000951,0.00000164,-0.00000128,0.00000106,0.00000296, -0.00000585,0.00001036,0.00006085,0.00003165,0.00004254,0.00014649,-0. 00005402,0.00010233,0.00007274,0.00000480,0.00003588,-0.00005419,0.000 02314,-0.00003073,0.00003533,-0.00000629,-0.00000016,-0.00001391,-0.00 000253,-0.00000094,-0.00000377,-0.00006562,-0.00006982,-0.00000090,0.0 0005285,0.00006494,0.00000939,0.00002542,0.00002767,-0.00000588,-0.000 03563,-0.00003622,0.00000175,0.00000312,0.00000178,0.00000499,0.000004 48,0.00000155,-0.00000265,0.00000376,0.00000472,-0.00017668,0.00035410 ,-0.00072946,-0.00101171,-0.00001809,0.00074365,0.00031378,-0.00029550 ,-0.00093474,0.00002929,0.00010407,0.00009339,-0.00011419,0.00000098,0 .00001864,0.00004657,-0.00001496,-0.00000276,0.00004687,0.00001657,0.0 0007903,0.00010447,-0.00001340,0.00000679,0.00007736,-0.00000046,0.000 03545,-0.00017520,-0.00015198,0.00017961,0.00092605,-0.00048654,0.0006 2377,0.00320904,0.00030367,0.00097099,-0.00034042,0.00013498,0.0008966 9,0.00062550,-0.00029331,-0.00036606,0.00007039,0.00000474,0.00015124, -0.00014498,0.00000345,-0.00003290,-0.00022632,0.00013226,-0.00052880, 0.00022061,-0.00004443,0.00026624,0.00011904,-0.00026175,0.00031565,-0 .00004867,0.00012924,0.00001783,-0.00000650,-0.00001102,-0.00000392,0. 00000576,-0.00001462,-0.00000238,-0.00001464,0.00001080,0.00001519,0.0 0995741,0.01275209,-0.06072684,-0.02193652,0.00726695,-0.06904657,0.01 504996,-0.01464960,0.00848931,-0.00195599,0.00233571,-0.00038935,0.010 11464,0.01605786,-0.00648546,0.01207160,0.01833941,0.00139240,0.003095 70,-0.00214476,-0.00313841,0.00174922,-0.00056048,0.00118112,0.0042383 1,-0.00128069,-0.00116666,-0.01889269,0.02592502,-0.00115902,0.0025009 0,-0.05026016,0.13176762,0.00010574,0.00000853,-0.00001030,0.00019843, -0.00001522,-0.00006749,0.00001324,-0.00000524,0.00002303,0.00001325,0 .00001544,0.00000657,-0.00002431,-0.00001041,-0.00000845,0.00000595,0. 00000250,0.00000660,-0.00001039,-0.00000114,-0.00000503,-0.00000294,-0 .00000028,0.00000010,-0.00000280,0.00000055,0.00000794,-0.00014782,0.0 0003102,0.00006076,-0.00022212,-0.00000819,-0.00003439,-0.00004626,0.0 0001442,-0.00002508,0.00002572,-0.00000895,0.00000939,-0.00002175,-0.0 0001888,-0.00001647,0.00000743,0.00000905,0.00000778,0.00007815,-0.000 03141,0.00001370,-0.00006155,0.00001396,-0.00002746,-0.00006177,0.0000 3481,0.00000902,0.00004384,-0.00001797,-0.00000215,0.00000103,0.000005 02,-0.00000177,0.00000580,-0.00000008,-0.00000983,-0.00000081,0.000001 39,0.00000221,0.00008672,0.00003031,-0.00007571,0.00045864,-0.00002077 ,0.00028696,0.00006679,0.00001899,0.00001499,0.00010981,-0.00004199,-0 .00005864,0.00011131,-0.00002301,0.00005947,0.00004141,-0.00000566,0.0 0000449,-0.00003692,0.00001438,-0.00000641,-0.00000179,0.00000205,-0.0 0002395,-0.00001883,-0.00000135,-0.00000062,-0.00001532,-0.00000096,-0 .00000917,-0.00024194,-0.00012059,-0.00003085,-0.00059598,0.00015828,- 0.00012699,-0.00017759,0.00001975,-0.00003458,0.00014435,-0.00006927,0 .00003772,-0.00013324,0.00004239,0.00006520,0.00004633,0.00000425,-0.0 0000904,0.00012188,0.00012690,0.00002859,-0.00006258,-0.00007742,-0.00 005221,-0.00010280,-0.00007901,0.00000421,0.00003692,0.00007052,0.0000 4565,0.00000087,-0.00000630,-0.00000116,-0.00001382,-0.00000315,-0.000 00240,0.00000787,-0.00000188,0.00000123,0.00032989,-0.00024170,0.00030 279,0.00153485,0.00006990,-0.00013966,0.00006541,0.00025761,0.00017273 ,0.00014385,-0.00000722,-0.00012287,0.00034511,-0.00002879,-0.00001323 ,0.00006599,0.00004487,0.00007079,-0.00002795,-0.00004559,-0.00000528, -0.00006108,-0.00001118,-0.00000640,-0.00005192,-0.00000817,-0.0000092 4,-0.00012241,0.00001654,0.00008673,-0.00088792,0.00018749,-0.00033369 ,-0.00162909,-0.00110155,0.00015300,-0.00024353,-0.00025558,-0.0002502 9,0.00008567,0.00027897,0.00021599,-0.00026639,-0.00003725,0.00005017, 0.00018847,0.00001787,-0.00002541,0.00035190,-0.00046060,0.00017899,-0 .00026559,0.00029687,0.00003883,-0.00027397,0.00036286,-0.00018253,0.0 0011806,-0.00030427,-0.00014022,0.00000454,0.00002030,-0.00000318,-0.0 0001323,0.00003566,0.00000799,0.00001522,-0.00000411,0.00001008,0.0023 4708,0.00319103,-0.00036376,-0.17427482,-0.09184471,0.04983038,-0.0182 3056,-0.02775705,0.01704277,-0.00114998,0.00685947,0.00033973,0.000153 26,0.00196389,-0.00018743,-0.00039890,-0.00038004,0.00008155,0.0008745 4,0.00052833,-0.00064789,0.00008063,-0.00069581,0.00056732,-0.00000931 ,-0.00032622,-0.00009766,-0.01557815,-0.02265569,0.00864023,0.02171294 ,-0.00637377,0.00071229,0.23847376,0.00005260,0.00000567,-0.00000174,0 .00011752,-0.00002794,-0.00004650,0.00000903,-0.00002185,0.00001823,0. 00000811,-0.00000836,0.00000106,-0.00001417,0.00000061,-0.00000450,0.0 0000306,0.00000210,0.00000613,-0.00000712,0.00000113,-0.00000279,-0.00 000167,-0.00000240,0.00000105,0.00000158,0.00000021,0.00000083,-0.0000 7950,0.00003447,0.00004085,-0.00013449,0.00002481,-0.00001590,-0.00002 204,0.00003065,-0.00002062,0.00001017,-0.00001303,0.00000863,-0.000012 21,0.00001099,-0.00000783,0.00000460,-0.00000072,0.00000352,0.00004239 ,-0.00003262,-0.00000748,-0.00003056,0.00001876,-0.00000947,-0.0000361 0,0.00002915,0.00000961,0.00002233,-0.00001834,-0.00000140,0.00000364, 0.00000620,0.00000094,0.00000191,-0.00000284,-0.00000614,-0.00000124,- 0.00000145,0.00000169,0.00006324,-0.00001081,-0.00000895,0.00029591,-0 .00011953,0.00020381,-0.00003235,-0.00010333,-0.00002415,0.00005860,-0 .00004418,-0.00003642,0.00007997,-0.00003689,0.00001416,0.00004165,-0. 00000987,-0.00000542,-0.00001668,0.00002301,0.00000901,-0.00000258,-0. 00000551,-0.00001793,-0.00000536,0.00000187,-0.00000183,-0.00001182,-0 .00000183,-0.00002492,-0.00014189,0.00003396,-0.00002127,-0.00043621,0 .00028004,-0.00005578,0.00000475,0.00014449,0.00001543,0.00001275,-0.0 0008759,0.00000824,-0.00007017,0.00007223,0.00004223,0.00001603,-0.000 01680,-0.00000262,0.00011426,0.00001493,-0.00005361,-0.00007083,0.0000 1076,0.00001861,-0.00008656,-0.00001881,0.00002880,0.00002796,0.000013 61,0.00001664,0.00000711,0.00000174,-0.00000422,-0.00001137,0.00000335 ,-0.00000097,0.00000729,-0.00000052,0.00000957,0.00026141,-0.00026762, 0.00049796,0.00216808,-0.00072917,-0.00055811,0.00009584,0.00020061,-0 .00004269,0.00028905,-0.00011812,-0.00012688,0.00020841,-0.00015193,-0 .00009813,0.00006640,-0.00010266,-0.00003507,0.00000457,0.00002320,0.0 0001698,-0.00006274,0.00003216,-0.00001129,-0.00002854,-0.00001575,-0. 00000686,-0.00015587,0.00002366,0.00004269,-0.00095444,0.00105605,-0.0 0010412,-0.00279231,-0.00016190,0.00069760,-0.00049434,-0.00001898,-0. 00002239,0.00051514,0.00004354,0.00023043,-0.00033533,0.00008263,0.000 08101,0.00016600,-0.00005430,-0.00001511,0.00007380,-0.00091149,-0.000 17165,-0.00002986,0.00048522,0.00025667,-0.00004452,0.00056303,-0.0000 9397,0.00001786,-0.00032297,-0.00005789,-0.00004195,0.00007141,-0.0000 3376,-0.00000270,0.00004922,-0.00000318,-0.00002097,0.00000558,0.00003 485,0.00969263,-0.00009531,0.00187602,-0.11150709,-0.16242169,0.044524 76,-0.00700330,-0.00144478,0.00505971,0.00009717,-0.00011074,-0.001589 75,0.00169571,-0.00039656,-0.00061523,-0.00166850,-0.00284248,0.000308 11,-0.00047881,0.00048465,0.00086628,0.00001166,-0.00001647,-0.0002095 7,-0.00057965,0.00026246,0.00024818,-0.01826490,-0.01800783,0.00457057 ,-0.02236071,-0.05865628,0.02006192,0.21857627,0.36910082,-0.00003143, -0.00000105,0.00000418,-0.00005735,0.00000184,0.00001259,-0.00000255,0 .00000715,-0.00001309,-0.00000236,-0.00000400,-0.00000672,0.00000588,0 .00000215,0.00000484,-0.00000188,-0.00000022,-0.00000153,0.00000409,0. 00000048,0.00000273,0.00000040,0.00000009,0.,0.00000121,-0.00000053,-0 .00000198,0.00004474,-0.00000654,-0.00000938,0.00006991,0.00000219,0.0 0002044,0.00001218,-0.00001126,0.00001441,-0.00000713,0.00000498,-0.00 000574,0.00000593,0.00000526,0.00001073,-0.00000351,-0.00000304,-0.000 00463,-0.00003490,0.00000550,-0.00002827,0.00003117,-0.00000474,0.0000 2555,0.00002355,-0.00001133,0.00000537,-0.00002098,0.00001027,-0.00000 561,0.00000075,-0.00000148,-0.00000006,-0.00000112,-0.00000078,0.00000 012,-0.00000100,-0.00000084,0.00000228,-0.00001755,0.00000102,0.000004 38,-0.00012878,0.00001797,-0.00011735,-0.00002892,-0.00001850,-0.00001 098,-0.00003357,0.00001651,0.00000021,-0.00003659,0.00000594,-0.000023 65,-0.00001331,0.00000205,-0.00000044,0.00001544,-0.00000277,0.0000060 2,0.00000211,-0.00000322,0.00000896,0.00000241,-0.00000074,0.00000123, 0.00000217,-0.00000346,0.00000873,0.00005877,0.00002508,0.00003200,0.0 0014705,-0.00005380,0.00007882,0.00007046,-0.00000088,0.00003347,-0.00 005252,0.00002631,-0.00003065,0.00003682,-0.00001029,-0.00000468,-0.00 001394,-0.00000069,-0.00000006,-0.00002053,-0.00004440,-0.00003521,0.0 0001039,0.00003119,0.00003689,0.00002003,0.00002009,0.00001293,-0.0000 0923,-0.00002280,-0.00002291,-0.00000025,0.00000157,0.00000205,0.00000 518,0.00000176,0.00000065,-0.00000320,0.00000275,0.00000064,-0.0001175 2,0.00026557,-0.00042735,-0.00023125,-0.00036919,0.00006166,0.00003547 ,-0.00004823,-0.00026009,-0.00002277,0.00001345,0.00000301,-0.00009065 ,0.00000934,0.00002364,0.00002912,-0.00001645,-0.00000858,0.00000511,- 0.00000182,0.00004249,0.00003088,0.00000406,0.00000527,0.00005105,0.00 000631,0.00002144,-0.00010946,-0.00008903,0.00005053,0.00052962,0.0000 0057,0.00051305,0.00015368,-0.00013863,0.00097526,-0.00006427,-0.00004 000,0.00031979,0.00003866,0.00008187,-0.00016403,0.00007424,0.00000149 ,0.00006215,-0.00008742,-0.00000556,-0.00002307,-0.00023141,0.00011033 ,-0.00058891,0.00023055,-0.00002144,0.00029146,0.00010514,-0.00022764, 0.00031512,-0.00005040,0.00012274,-0.00000205,-0.00001016,-0.00000568, -0.00000848,0.00000687,-0.00001006,0.00000275,-0.00002380,0.00001150,0 .00002370,-0.00207294,0.00077386,0.00140672,0.01984905,0.00522102,-0.1 2377660,0.02268825,0.02307072,-0.01406898,0.00235596,-0.00519978,-0.00 090289,-0.00093811,-0.00055377,-0.00133095,0.00030992,0.00044257,0.000 07608,0.00121874,-0.00025287,-0.00074241,-0.00006982,0.00023322,-0.000 03273,0.00011817,0.00020589,0.00020422,-0.01629492,-0.01777815,0.01467 285,0.00671899,0.02016846,0.00192966,0.03043495,0.12011357,0.46898203, -0.00004404,-0.00000308,0.00000528,-0.00007624,0.00000125,0.00002376,- 0.00000490,-0.00000205,-0.00000816,-0.00000501,-0.00001007,-0.00000382 ,0.00000938,0.00000566,0.00000372,-0.00000240,-0.00000076,-0.00000198, 0.00000386,0.00000089,0.00000218,0.00000112,-0.00000044,0.00000018,0.0 0000186,-0.00000028,-0.00000396,0.00005984,-0.00000771,-0.00002160,0.0 0008482,0.00001089,0.00001540,0.00001933,-0.00000078,0.00000889,-0.000 01135,0.00000173,-0.00000319,0.00000870,0.00001257,0.00000743,-0.00000 306,-0.00000499,-0.00000353,-0.00003394,0.00000853,-0.00001236,0.00002 777,-0.00000289,0.00001489,0.00002560,-0.00001185,-0.00000161,-0.00001 940,0.00000583,0.00000003,0.00000058,-0.00000113,0.00000115,-0.0000025 4,-0.00000087,0.00000327,-0.00000013,-0.00000125,-0.00000035,-0.000026 95,-0.00001675,0.00003408,-0.00015353,-0.00002165,-0.00009373,-0.00004 852,-0.00004449,-0.00001737,-0.00004276,0.00001164,0.00001917,-0.00003 925,0.00000203,-0.00002919,-0.00001039,0.00000052,-0.00000366,0.000015 83,-0.00000010,0.00000732,0.00000066,-0.00000328,0.00000795,0.00000808 ,0.00000133,0.00000019,0.00000444,-0.00000066,-0.00000167,0.00008410,0 .00006905,0.00001208,0.00017231,-0.00000699,0.00005471,0.00010258,0.00 003455,0.00002852,-0.00007618,0.00001166,-0.00002262,0.00005256,-0.000 00263,-0.00002152,-0.00002107,-0.00000672,0.00000402,-0.00003504,-0.00 006009,-0.00002766,0.00001527,0.00004113,0.00003125,0.00003196,0.00003 504,0.00000539,-0.00001260,-0.00003148,-0.00001922,0.00000089,0.000003 38,-0.00000014,0.00000458,0.00000206,0.00000094,-0.00000246,0.00000108 ,0.00000132,-0.00007772,0.00006692,-0.00009572,-0.00005584,-0.00029947 ,0.00000263,0.00000021,-0.00004694,-0.00010525,-0.00000148,-0.00002540 ,0.00002548,-0.00011268,-0.00001313,-0.00001156,0.00001131,-0.00004376 ,-0.00003364,0.00000676,0.00001676,0.00001497,0.00001340,0.00001342,0. 00000071,0.00002163,0.00000040,0.00000493,-0.00005154,-0.00002114,0.00 000910,0.00021547,0.00017481,0.00018708,-0.00005860,0.00008475,0.00043 682,-0.00002031,0.00005219,0.00013446,0.00004844,-0.00002289,-0.000061 39,0.00004904,0.00003368,0.00000019,-0.00005119,-0.00002113,0.00000392 ,-0.00019028,-0.00007442,-0.00029242,0.00017408,0.00002879,0.00014306, 0.00013491,-0.00003609,0.00013231,-0.00006205,0.00005429,0.00004058,-0 .00002306,0.00001763,-0.00001597,0.00000780,0.00000220,-0.00000223,-0. 00002519,0.00000571,0.00001714,0.00004904,0.00058796,-0.00060623,-0.01 597286,-0.02172871,-0.02616707,-0.00356122,-0.00268127,-0.00289071,0.0 0043452,-0.00105814,0.00009245,-0.00004518,-0.00008428,-0.00083716,0.0 0012350,0.00015181,-0.00002197,0.00008665,0.00008279,0.00038341,0.0000 1425,0.00005728,-0.00003919,0.00002207,0.00020201,0.00015109,-0.003666 93,-0.00618948,0.00263290,0.00069000,0.00169240,0.00064786,-0.05397925 ,-0.06973223,-0.07277588,0.07515302,-0.00001489,-0.00000172,0.00000021 ,-0.00003454,0.00000934,0.00001448,-0.00000275,0.00000709,-0.00000525, -0.00000249,0.00000351,0.00000024,0.00000427,-0.00000058,0.00000116,-0 .00000081,-0.00000075,-0.00000188,0.00000207,-0.00000042,0.00000073,0. 00000054,0.00000089,-0.00000038,-0.00000052,-0.00000009,-0.00000015,0. 00002284,-0.00001117,-0.00001271,0.00003917,-0.00000813,0.00000407,0.0 0000632,-0.00000984,0.00000592,-0.00000278,0.00000429,-0.00000258,0.00 000347,-0.00000456,0.00000177,-0.00000123,0.00000066,-0.00000082,-0.00 001228,0.00001104,0.00000414,0.00000857,-0.00000650,0.00000195,0.00001 075,-0.00000952,-0.00000348,-0.00000650,0.00000595,0.00000047,-0.00000 125,-0.00000208,-0.00000041,-0.00000055,0.00000105,0.00000195,0.000000 42,0.00000064,-0.00000058,-0.00001892,0.00000302,0.00000320,-0.0000879 3,0.00003509,-0.00005536,0.00001121,0.00003379,0.00000696,-0.00001839, 0.00001423,0.00001163,-0.00002332,0.00001114,-0.00000410,-0.00001143,0 .00000261,0.00000129,0.00000450,-0.00000688,-0.00000274,0.00000080,0.0 0000170,0.00000524,0.00000151,-0.00000053,0.00000055,0.00000357,0.0000 0081,0.00000663,0.00004195,-0.00001041,0.00000449,0.00012829,-0.000077 73,0.00001369,-0.00000208,-0.00004825,-0.00000617,-0.00000594,0.000029 32,-0.00000098,0.00002131,-0.00002395,-0.00001330,-0.00000433,0.000006 13,0.00000090,-0.00003372,-0.00000215,0.00001826,0.00002067,-0.0000052 5,-0.00000825,0.00002578,0.00000441,-0.00000940,-0.00000801,-0.0000023 6,-0.00000351,-0.00000207,-0.00000062,0.00000112,0.00000307,-0.0000011 1,0.00000030,-0.00000190,-0.00000005,-0.00000284,-0.00007848,0.0000889 8,-0.00013909,-0.00045560,0.00010719,0.00012786,-0.00002737,-0.0000457 0,0.00001055,-0.00007202,0.00002621,0.00003078,-0.00006353,0.00003681, 0.00003317,-0.00001291,0.00001093,0.00000802,0.00000054,-0.00000430,-0 .00000290,0.00001465,-0.00000700,0.00000321,0.00000865,0.00000456,0.00 000218,0.00001710,-0.00001735,-0.00000539,0.00026599,-0.00022107,0.000 06828,0.00056283,0.00000380,-0.00000831,0.00011676,0.00000193,0.000003 83,-0.00011387,-0.00000159,-0.00004668,0.00008907,-0.00001984,-0.00001 961,-0.00004761,0.00001319,0.00000277,-0.00003783,0.00026368,0.0000564 3,0.00002657,-0.00016460,-0.00008541,0.00001926,-0.00016813,0.00001887 ,-0.00001161,0.00013389,0.00002461,0.00001649,-0.00002410,0.00001749,0 .00000154,-0.00002059,0.00000201,0.00000717,0.00000242,-0.00001369,-0. 00025520,-0.00120734,0.00104665,-0.01943247,-0.02519093,-0.02688799,-0 .00052828,0.00102960,0.00020455,-0.00060031,-0.00084569,-0.00003523,-0 .00034792,0.00006553,-0.00001029,-0.00003298,-0.00001672,0.00000476,0. 00025410,-0.00014251,-0.00034270,-0.00000529,0.00003521,0.00008388,0.0 0010804,-0.00003343,-0.00004497,-0.00103337,-0.00018037,0.00202779,-0. 00012538,0.00074563,-0.00034745,-0.07679897,-0.12916333,-0.15207509,0. 09639551,0.15590670,0.00000953,-0.00000030,-0.00000201,0.00001448,0.00 000264,0.00000002,0.00000020,-0.00000185,0.00000489,0.00000011,0.00000 299,0.00000388,-0.00000108,-0.00000110,-0.00000224,0.00000062,-0.00000 011,0.,-0.00000131,-0.00000040,-0.00000122,0.00000003,0.00000025,-0.00 000007,-0.00000082,0.00000028,0.00000081,-0.00001308,-0.00000107,-0.00 000113,-0.00001903,-0.00000396,-0.00000900,-0.00000344,0.00000297,-0.0 0000553,0.00000230,-0.00000132,0.00000229,-0.00000151,-0.00000395,-0.0 0000508,0.00000136,0.00000170,0.00000218,0.00001415,0.00000163,0.00001 842,-0.00001366,0.00000004,-0.00001411,-0.00000829,0.00000237,-0.00000 498,0.00000881,-0.00000350,0.00000396,-0.00000103,-0.00000003,-0.00000 009,0.00000021,0.00000090,0.00000106,0.00000080,0.00000075,-0.00000175 ,0.00000108,0.00000091,-0.00000116,0.00002968,0.00000346,0.00003635,0. 00001811,0.00002036,0.00000802,0.00000904,-0.00000231,0.00000550,0.000 00909,0.00000124,0.00001056,0.00000141,0.00000031,0.00000090,-0.000006 12,-0.00000137,-0.00000418,-0.00000098,0.00000253,-0.00000238,-0.00000 046,0.00000038,-0.00000040,0.00000083,0.00000143,-0.00000191,-0.000012 95,-0.00001618,-0.00001400,-0.00002847,-0.00000499,-0.00003178,-0.0000 3561,-0.00001531,-0.00002025,0.00002375,-0.00000470,0.00001600,-0.0000 0943,-0.00000383,-0.00000411,0.00000507,0.00000211,0.00000072,-0.00000 348,0.00002025,0.00002406,0.00000318,-0.00001704,-0.00002075,0.0000003 5,-0.00000770,-0.00001009,0.00000156,0.00000993,0.00000940,-0.00000082 ,-0.00000099,-0.00000048,-0.00000130,-0.00000130,-0.00000013,0.0000008 1,-0.00000123,-0.00000144,0.00003058,-0.00006090,0.00009443,-0.0000514 7,0.00017167,0.00004948,-0.00001963,0.00000967,0.00009979,-0.00002076, 0.00000613,0.00001135,0.00002393,0.00001200,0.00001112,-0.00000614,0.0 0001263,0.00001650,-0.00000500,-0.00000550,-0.00001413,-0.00000607,-0. 00000587,-0.00000098,-0.00001612,-0.00000078,-0.00000737,0.00002894,0. 00001633,-0.00001103,-0.00009891,-0.00011358,-0.00016049,0.00014346,-0 .00012264,-0.00032866,0.00006286,-0.00001180,-0.00011292,-0.00007402,0 .00000879,0.00003427,0.00000284,-0.00000993,-0.00003369,0.00001765,0.0 0000858,0.00001149,0.00010387,0.00002483,0.00033220,-0.00010668,-0.000 05598,-0.00019163,-0.00004276,0.00006158,-0.00015677,0.00001986,-0.000 01100,0.00003631,0.00001108,-0.00000727,0.00001294,-0.00000239,-0.0000 0442,-0.00000574,0.00002121,-0.00000328,-0.00002381,-0.00098501,0.0001 0243,-0.00029338,0.00254449,0.00496843,0.01555757,0.00549805,0.0047323 1,0.00143969,-0.00038761,-0.00084974,-0.00054993,-0.00021980,-0.000099 14,0.00071346,0.00017203,0.00038760,-0.00005635,-0.00113918,-0.0006938 7,-0.00055204,0.00001612,0.00037527,-0.00021636,0.00004981,-0.00018157 ,-0.00013204,0.00223395,0.00125557,0.00027718,0.00087026,0.00332737,-0 .00200901,-0.10819110,-0.19056485,-0.33848025,0.10040342,0.17776017,0. 32662401,0.00009626,0.00000820,-0.00000929,0.00018083,-0.00001089,-0.0 0006403,0.00001164,0.00000142,0.00001741,0.00001237,0.00001682,0.00000 284,-0.00002288,-0.00001072,-0.00000590,0.00000510,0.00000233,0.000005 73,-0.00000869,-0.00000127,-0.00000361,-0.00000306,0.,-0.00000027,-0.0 0000345,0.00000026,0.00000816,-0.00013340,0.00002620,0.00005890,-0.000 19908,-0.00001580,-0.00002723,-0.00004263,0.00000553,-0.00001816,0.000 02416,-0.00000548,0.00000634,-0.00001918,-0.00002028,-0.00001121,0.000 00549,0.00000860,0.00000536,0.00006077,-0.00002835,-0.00000308,-0.0000 4605,0.00001020,-0.00001224,-0.00005051,0.00002889,0.00001312,0.000034 18,-0.00001081,-0.00000733,0.00000106,0.00000392,-0.00000219,0.0000064 2,0.00000002,-0.00001137,-0.00000185,0.00000114,0.00000433,0.00008070, 0.00004149,-0.00009034,0.00043679,0.00001069,0.00026993,0.00008947,0.0 0005777,0.00002399,0.00010445,-0.00003411,-0.00006669,0.00009561,-0.00 001339,0.00005825,0.00003222,-0.00000191,0.00000651,-0.00003797,0.0000 0786,-0.00000884,0.00000087,0.00000358,-0.00002162,-0.00002130,-0.0000 0351,-0.00000008,-0.00001404,0.00000023,-0.00000061,-0.00023553,-0.000 15382,-0.00002465,-0.00057322,0.00008099,-0.00012937,-0.00021602,-0.00 002149,-0.00004012,0.00017913,-0.00005748,0.00004205,-0.00012866,0.000 02878,0.00006891,0.00004531,0.00000843,-0.00001066,0.00010494,0.000128 71,0.00003414,-0.00004943,-0.00007946,-0.00005097,-0.00009005,-0.00008 019,0.00000326,0.00003083,0.00006731,0.00003910,-0.00000081,-0.0000072 3,-0.00000006,-0.00001075,-0.00000405,-0.00000237,0.00000554,-0.000001 75,-0.00000071,0.00039603,-0.00013484,0.00022323,0.00065881,0.00086178 ,-0.00004241,0.00004951,0.00014219,0.00021905,0.00004315,0.00006741,-0 .00011884,0.00037554,0.00001239,0.00009727,0.00003205,0.00016449,0.000 26080,-0.00002295,-0.00005138,-0.00003133,-0.00003791,-0.00003914,0.00 000328,-0.00005792,-0.00000330,-0.00001041,0.00001549,-0.00003357,0.00 002023,-0.00085646,-0.00052453,-0.00021657,0.00010047,-0.00085190,-0.0 0011886,-0.00002944,-0.00019134,-0.00029257,-0.00008275,0.00013750,0.0 0015964,-0.00018036,-0.00009424,0.00005672,0.00015688,0.00005673,-0.00 005521,0.00068275,-0.00027681,0.00043911,-0.00049008,0.00020928,-0.000 02478,-0.00033306,0.00028941,-0.00023971,0.00015624,-0.00036668,-0.000 24690,0.00002636,-0.00000216,0.00001871,-0.00002494,0.00004609,0.00002 020,0.00002642,0.00000385,0.00000664,-0.00115367,-0.00095849,0.0003116 5,0.00873748,0.00736227,0.00895360,-0.13239534,-0.04987600,-0.01026567 ,-0.00767011,-0.01594256,-0.01101543,-0.00055400,-0.00136441,0.0036185 2,0.00004222,0.00003553,-0.00004839,-0.01842957,-0.03166599,-0.0225732 5,0.00128733,0.00060657,0.00068328,-0.00011258,-0.00112495,-0.00080324 ,-0.00126985,0.00085368,0.00312643,0.00210973,0.00037725,-0.00036457,0 .00269384,0.00395190,0.00445106,-0.00074359,0.00062114,0.00099440,0.28 489231,0.00006108,0.00000732,-0.00000137,0.00013991,-0.00003246,-0.000 05925,0.00001069,-0.00001897,0.00001726,0.00001034,-0.00000769,-0.0000 0246,-0.00001755,-0.00000020,-0.00000328,0.00000346,0.00000280,0.00000 717,-0.00000761,0.00000132,-0.00000223,-0.00000226,-0.00000272,0.00000 101,0.00000155,0.00000014,0.00000202,-0.00009213,0.00004124,0.00005330 ,-0.00015724,0.00002690,-0.00001342,-0.00002674,0.00002822,-0.00001857 ,0.00001234,-0.00001298,0.00000735,-0.00001435,0.00001034,-0.00000515, 0.00000430,-0.00000064,0.00000255,0.00003917,-0.00004056,-0.00002703,- 0.00002560,0.00002230,0.00000219,-0.00003719,0.00003299,0.00001713,0.0 0002036,-0.00001809,-0.00000610,0.00000536,0.00000749,0.00000104,0.000 00293,-0.00000436,-0.00000954,-0.00000243,-0.00000259,0.00000411,0.000 08316,-0.00000302,-0.00002724,0.00038826,-0.00012619,0.00023905,-0.000 04575,-0.00013326,-0.00003196,0.00007708,-0.00005223,-0.00005592,0.000 09095,-0.00004336,0.00001582,0.00004929,-0.00001105,-0.00000447,-0.000 01639,0.00003070,0.00001414,-0.00000164,-0.00000909,-0.00002093,-0.000 00876,0.00000163,-0.00000106,-0.00001795,-0.00000243,-0.00002421,-0.00 019052,0.00001467,-0.00001641,-0.00057264,0.00031134,-0.00006312,0.000 01426,0.00018334,0.00004155,0.00002377,-0.00010535,-0.00001243,-0.0000 8896,0.00008914,0.00006201,0.00001897,-0.00001883,-0.00000533,0.000131 67,0.00003456,-0.00005239,-0.00007826,-0.00000117,0.00001477,-0.000101 70,-0.00003129,0.00003220,0.00003108,0.00002547,0.00002245,0.00000638, 0.00000029,-0.00000319,-0.00001188,0.00000212,-0.00000197,0.00000700,0 .00000026,0.00000834,0.00041518,-0.00043038,0.00066814,0.00281574,-0.0 0031242,-0.00067270,0.00001478,0.00028858,0.00025059,0.00026951,-0.000 11253,-0.00017791,0.00029793,-0.00012749,-0.00010980,0.00004414,0.0000 1025,0.00004296,-0.00001886,0.00000267,-0.00000996,-0.00009316,0.00002 943,-0.00001073,-0.00005544,-0.00001516,-0.00001557,-0.00003343,0.0000 5129,0.00001625,-0.00135128,0.00097478,-0.00029623,-0.00276797,-0.0000 2091,-0.00116137,-0.00035640,-0.00011503,-0.00029920,0.00018415,0.0001 6370,0.00031629,-0.00036777,0.00005181,0.00005912,0.00023325,-0.000044 65,-0.00002684,0.00018620,-0.00116102,-0.00071127,-0.00000394,0.000810 23,0.00066788,-0.00009091,0.00062177,0.00012638,0.00003433,-0.00058549 ,-0.00024738,-0.00009545,0.00012980,-0.00010663,-0.00000199,0.00011898 ,0.00002235,-0.00009019,-0.00000691,0.00012398,-0.00173989,0.00061968, 0.00076474,-0.00828172,-0.01391317,-0.01421986,-0.06925295,-0.13394961 ,-0.03895366,-0.02121693,-0.03960683,-0.02298374,-0.00146668,-0.004271 28,0.00863532,-0.00000821,0.00004696,0.00002630,-0.00761081,0.00547788 ,-0.00368258,-0.00062864,0.00341609,-0.00310948,-0.00030434,-0.0026859 4,-0.00169269,0.00112981,0.00046134,-0.00069588,0.00121848,0.00103705, -0.00043647,-0.00026634,0.00158768,-0.00023187,-0.00019739,-0.00074715 ,0.00115818,0.07961704,0.21135255,0.00005019,0.00000655,-0.00000247,0. 00010348,-0.00001426,-0.00004714,0.00000815,0.00000318,0.00000322,0.00 000874,0.00000495,-0.00000571,-0.00001462,-0.00000503,0.00000022,0.000 00255,0.00000203,0.00000429,-0.00000384,0.00000002,-0.00000026,-0.0000 0215,-0.00000069,0.,-0.00000084,-0.00000048,0.00000408,-0.00007053,0.0 0002227,0.00004556,-0.00010709,-0.00000247,-0.00000093,-0.00002407,-0. 00000011,-0.00000276,0.00001276,-0.00000204,0.00000042,-0.00001091,-0. 00000526,0.00000220,0.00000134,0.00000245,-0.00000058,0.00001506,-0.00 002478,-0.00004033,-0.00000499,0.00000775,0.00002020,-0.00001966,0.000 01673,0.00001961,0.00000642,-0.00000102,-0.00001326,0.00000299,0.00000 311,-0.00000133,0.00000424,-0.00000182,-0.00001074,-0.00000326,-0.0000 0082,0.00000678,0.00005978,0.00003096,-0.00006865,0.00027587,-0.000003 49,0.00013382,0.00002838,-0.00000417,0.00000025,0.00005774,-0.00001982 ,-0.00006433,0.00005219,-0.00001363,0.00002123,0.00002009,-0.00000132, 0.00000308,-0.00001650,0.00000930,0.00000299,0.00000287,-0.00000282,-0 .00001142,-0.00001540,-0.00000334,0.00000084,-0.00001127,-0.00000369,0 .00000385,-0.00015535,-0.00008371,0.00001140,-0.00040635,0.00007049,-0 .00002651,-0.00008797,0.00002344,0.00001461,0.00009009,-0.00003970,-0. 00000231,-0.00007577,0.00003129,0.00006122,0.00002262,0.00000068,-0.00 000914,0.00008683,0.00005043,-0.00002893,-0.00004454,-0.00002067,0.000 00903,-0.00006884,-0.00004255,0.00002516,0.00002001,0.00002748,0.00000 795,0.00000117,-0.00000313,0.00000081,-0.00000535,-0.00000008,-0.00000 130,0.00000250,0.00000145,0.00000301,0.00023426,0.00014445,-0.00023045 ,0.00038421,0.00032177,-0.00019344,0.00011408,0.00007493,-0.00017771,0 .00007284,0.00005120,-0.00011546,0.00025737,-0.00001984,0.00009551,0.0 0005959,0.00011961,0.00022126,-0.00000721,-0.00003538,0.00002334,-0.00 000218,-0.00002432,0.00000732,0.00000297,0.00000027,0.00001459,-0.0000 7162,-0.00010985,0.00009142,-0.00021601,-0.00028948,0.00039610,0.00003 677,-0.00051288,0.00106087,-0.00021194,-0.00016456,0.00014507,0.000153 94,0.00013070,-0.00001469,-0.00013457,-0.00005557,0.00014335,0.0000608 2,0.00002810,-0.00007671,0.00038412,-0.00031751,-0.00041650,-0.0001874 7,0.00031315,0.00044973,-0.00017306,0.00009625,0.00017842,0.00007866,- 0.00029633,-0.00029181,-0.00000659,0.00001795,-0.00001541,-0.00001455, 0.00005547,0.00003311,-0.00003460,0.00001931,0.00006667,0.00153005,0.0 0210793,-0.00035312,-0.01684848,-0.02266132,-0.03300643,-0.04447611,-0 .06367190,-0.11762457,0.00748765,0.00654511,0.00728266,0.00072361,0.00 194136,-0.00178771,-0.00007312,-0.00035206,0.00007444,-0.01485420,-0.0 1501514,-0.00811721,0.00143285,-0.00134819,0.00253458,-0.00021881,0.00 028311,0.00026990,0.00416937,-0.00121851,-0.00375754,0.00244531,-0.004 10758,0.00221747,-0.00145640,-0.00786366,-0.00644141,-0.00068648,-0.00 082827,-0.00030875,-0.15784780,0.16308289,0.52051878,-0.00003992,-0.00 000286,0.00000475,-0.00006887,0.00000046,0.00002238,-0.00000424,-0.000 00279,-0.00000666,-0.00000453,-0.00000942,-0.00000236,0.00000875,0.000 00532,0.00000286,-0.00000198,-0.00000074,-0.00000171,0.00000330,0.0000 0086,0.00000169,0.00000118,-0.00000040,0.00000027,0.00000195,-0.000000 20,-0.00000376,0.00005390,-0.00000658,-0.00002051,0.00007609,0.0000125 6,0.00001353,0.00001732,0.00000055,0.00000701,-0.00001031,0.00000117,- 0.00000250,0.00000751,0.00001159,0.00000544,-0.00000234,-0.00000445,-0 .00000254,-0.00002880,0.00000820,-0.00000694,0.00002324,-0.00000222,0. 00001026,0.00002223,-0.00001054,-0.00000296,-0.00001679,0.00000402,0.0 0000166,0.00000062,-0.00000086,0.00000121,-0.00000276,-0.00000084,0.00 000338,0.00000001,-0.00000115,-0.00000088,-0.00002178,-0.00001720,0.00 003290,-0.00012837,-0.00002946,-0.00007778,-0.00005541,-0.00005795,-0. 00002103,-0.00004111,0.00001097,0.00001660,-0.00003391,-0.00000201,-0. 00002794,-0.00000713,-0.00000062,-0.00000406,0.00001607,0.00000333,0.0 0000945,0.00000012,-0.00000480,0.00000713,0.00000792,0.00000187,0.0000 0024,0.00000356,-0.00000075,-0.00000310,0.00007139,0.00006997,0.000010 03,0.00012476,0.00001672,0.00005332,0.00011518,0.00004798,0.00003736,- 0.00008151,0.00000897,-0.00003019,0.00005002,0.00000086,-0.00001955,-0 .00002011,-0.00000703,0.00000435,-0.00002966,-0.00005527,-0.00002481,0 .00001164,0.00003729,0.00002695,0.00002725,0.00003262,0.00000437,-0.00 001054,-0.00002735,-0.00001494,0.00000111,0.00000324,-0.00000038,0.000 00348,0.00000198,0.00000078,-0.00000171,0.00000097,0.00000142,-0.00002 392,0.00006225,-0.00006979,0.00038090,-0.00029992,-0.00023605,-0.00003 817,-0.00001803,-0.00004545,0.00001299,-0.00004081,-0.00000367,-0.0000 8674,-0.00002602,0.00000123,0.00001332,-0.00001759,0.00000461,0.000006 76,0.00001982,0.00001279,0.00000036,0.00001664,0.00000132,0.00002005,0 .00000289,0.00000517,-0.00003178,-0.00004057,0.00001844,0.00007570,0.0 0027742,0.00027049,-0.00049172,-0.00009385,-0.00012433,-0.00003410,0.0 0004235,0.00008041,0.00003341,-0.00001552,-0.00001108,0.00002574,0.000 03835,0.00000220,-0.00003582,-0.00002861,-0.00000043,-0.00017486,-0.00 018641,-0.00067124,0.00028137,0.00013201,0.00038757,0.00013345,-0.0000 5623,0.00028508,-0.00008909,0.00006002,-0.00003711,-0.00003143,0.00002 994,-0.00002936,0.00001155,0.00001645,0.00002209,-0.00007070,0.0000224 6,0.00006375,0.00008903,0.00033611,0.00022080,-0.00353848,-0.00392325, -0.00111088,0.00871028,-0.00883574,-0.02433025,0.00320681,-0.00267186, -0.00183918,-0.00045246,0.00016133,0.00044838,-0.00000130,0.00003566,0 .00000713,-0.00056370,-0.00037677,-0.00095327,-0.00027253,0.00074428,- 0.00006032,-0.00001727,-0.00017869,-0.00007261,0.00066931,-0.00014826, -0.00079650,0.00013052,-0.00007677,-0.00018182,0.00037340,0.00112310,0 .00190242,0.00118613,0.00075134,-0.00220590,-0.14050686,0.03126411,0.2 1855056,0.13224688,-0.00001840,-0.00000231,-0.00000029,-0.00004662,0.0 0001418,0.00002027,-0.00000354,0.00000988,-0.00000732,-0.00000335,0.00 000576,0.00000098,0.00000565,-0.00000135,0.00000123,-0.00000106,-0.000 00105,-0.00000268,0.00000280,-0.00000075,0.00000080,0.00000071,0.00000 136,-0.00000053,-0.00000104,-0.00000018,-0.00000013,0.00002927,-0.0000 1674,-0.00001767,0.00005397,-0.00001490,0.00000547,0.00000778,-0.00001 385,0.00000777,-0.00000308,0.00000609,-0.00000317,0.00000462,-0.000007 38,0.00000206,-0.00000162,0.00000130,-0.00000100,-0.00001427,0.0000163 6,0.00000895,0.00000981,-0.00001060,0.00000075,0.00001341,-0.00001337, -0.00000562,-0.00000786,0.00000906,0.00000072,-0.00000244,-0.00000340, -0.00000103,-0.00000058,0.00000223,0.00000278,0.00000064,0.00000156,-0 .00000087,-0.00002918,0.00000810,-0.00000088,-0.00013726,0.00006183,-0 .00008463,0.00003385,0.00007287,0.00001648,-0.00002837,0.00002392,0.00 001507,-0.00003325,0.00001910,-0.00000280,-0.00001951,0.00000494,0.000 00235,0.00000314,-0.00001444,-0.00000716,0.00000137,0.00000455,0.00000 793,0.00000080,-0.00000157,0.00000064,0.00000732,0.00000053,0.00001203 ,0.00006212,-0.00002574,0.00000865,0.00019756,-0.00013387,0.00002357,- 0.00003287,-0.00009628,-0.00002371,0.00000771,0.00004662,0.00001155,0. 00002877,-0.00004161,-0.00001940,-0.00000377,0.00001066,0.00000099,-0. 00004560,-0.00000551,0.00002044,0.00002827,-0.00000467,-0.00000695,0.0 0003536,0.00000566,-0.00001080,-0.00001067,-0.00000588,-0.00000855,-0. 00000275,-0.00000083,0.00000154,0.00000439,-0.00000105,0.00000076,-0.0 0000263,-0.00000002,-0.00000326,-0.00016633,0.00033533,-0.00041860,-0. 00081268,0.00005083,0.00005552,-0.00001610,-0.00011264,-0.00014610,-0. 00010229,0.00004693,0.00003151,-0.00009318,0.00003549,0.00010715,-0.00 000087,-0.00000234,0.00004537,0.00001250,0.00000069,0.00001468,0.00003 677,-0.00001477,0.00000850,0.00003685,0.00001042,0.00001394,-0.0000123 4,-0.00009612,0.00000859,0.00067376,-0.00033915,0.00050142,0.00099407, 0.00023224,0.00069647,0.00009773,0.00002187,0.00017425,-0.00003686,-0. 00004068,-0.00012238,0.00014467,-0.00002924,0.00001690,-0.00011042,0.0 0002193,-0.00001106,-0.00000300,0.00050709,0.00031438,-0.00002477,-0.0 0040591,-0.00028905,0.00001635,-0.00028641,-0.00005228,-0.00001704,0.0 0030695,0.00013267,0.00005763,-0.00007476,0.00007613,-0.00000109,-0.00 006570,-0.00001692,0.00006490,0.00002551,-0.00007677,0.00059936,0.0004 9043,-0.00007036,-0.00557149,-0.00378271,-0.00274419,0.01382665,-0.010 12772,-0.03099090,0.00075625,-0.00110531,-0.00200763,-0.00021477,0.000 05577,-0.00113408,0.00000802,-0.00006447,-0.00000256,-0.00028225,0.000 90111,0.00057994,0.00034456,-0.00106953,0.00057861,0.00004187,0.000243 17,0.00019249,0.00090091,-0.00014030,-0.00105070,0.00049455,-0.0004695 3,0.00055077,-0.00100281,0.00108376,0.00241104,0.00198440,-0.00061668, -0.00122289,0.00774975,-0.03210196,-0.05921145,-0.02123781,0.04457466, -0.00002557,-0.00000305,0.00000181,-0.00005030,0.00000416,0.00002171,- 0.00000354,-0.00000385,-0.00000146,-0.00000403,-0.00000445,0.00000237, 0.00000716,0.00000319,-0.00000011,-0.00000126,-0.00000074,-0.00000179, 0.00000179,0.00000021,0.00000012,0.00000103,0.00000007,0.00000021,0.00 000090,0.00000027,-0.00000243,0.00003518,-0.00000837,-0.00002130,0.000 05209,0.00000566,0.00000165,0.00001213,0.00000273,0.00000101,-0.000006 88,-0.00000013,0.00000014,0.00000522,0.00000515,-0.00000068,-0.0000006 1,-0.00000187,0.00000016,-0.00000661,0.00000989,0.00001850,0.00000218, -0.00000205,-0.00001008,0.00000878,-0.00000654,-0.00000916,-0.00000298 ,-0.00000102,0.00000723,-0.00000110,-0.00000101,0.00000084,-0.00000241 ,0.00000042,0.00000549,0.00000171,0.00000018,-0.00000350,-0.00002572,- 0.00001724,0.00003518,-0.00012265,-0.00001512,-0.00006094,-0.00003183, -0.00002628,-0.00000801,-0.00002850,0.00000769,0.00003110,-0.00002353, 0.00000260,-0.00001352,-0.00000821,0.00000021,-0.00000196,0.00001049,- 0.00000037,0.00000191,-0.00000196,-0.00000016,0.00000541,0.00000829,0. 00000247,-0.00000029,0.00000477,0.00000038,-0.00000440,0.00007053,0.00 005332,-0.00000350,0.00015681,-0.00000762,0.00002243,0.00007203,0.0000 2016,0.00000585,-0.00006100,0.00000894,-0.00000877,0.00003827,-0.00000 691,-0.00002909,-0.00001295,-0.00000358,0.00000489,-0.00003584,-0.0000 3189,0.00000323,0.00001700,0.00001695,0.00000377,0.00002904,0.00002357 ,-0.00000792,-0.00000851,-0.00001635,-0.00000615,0.00000002,0.00000208 ,-0.00000041,0.00000237,0.00000069,0.00000070,-0.00000102,-0.00000017, -0.00000044,-0.00007527,-0.00005609,0.00002958,-0.00021360,-0.00015684 ,0.00010244,-0.00001466,-0.00003161,-0.00000341,-0.00001696,-0.0000242 8,0.00006009,-0.00010927,0.00000293,-0.00003871,-0.00000883,-0.0000389 4,-0.00007239,0.00000213,0.00001418,0.00000076,0.00000742,0.00001176,- 0.00000454,0.00000471,-0.00000065,-0.00000375,0.00000390,0.00003701,-0 .00001725,0.00010363,0.00012587,-0.00011084,0.00009186,0.00018010,-0.0 0005790,0.00004242,0.00005405,0.00001072,-0.00001442,-0.00003473,-0.00 002721,0.00004837,0.00003301,-0.00005521,-0.00002852,-0.00001855,0.000 03566,-0.00020041,-0.00005463,-0.00010637,0.00020071,-0.00000728,-0.00 003021,0.00010871,-0.00000296,0.00002837,-0.00006548,0.00008389,0.0001 5897,-0.00002963,0.00002369,-0.00003281,0.00001404,-0.00000130,-0.0000 1787,-0.00000777,-0.00001391,0.00000171,0.00005443,-0.00019854,-0.0000 2655,-0.00209388,-0.00097916,-0.00221778,0.01066775,-0.00553354,-0.019 83808,0.00071482,0.00125657,0.00276531,0.00036649,0.00035168,-0.000627 36,-0.00000228,0.00002601,0.00000289,0.00087152,0.00092931,0.00044441, -0.00030852,-0.00004830,0.00026398,0.00003409,0.00029604,0.00017540,0. 00057843,-0.00014948,-0.00041485,-0.00022556,0.00018648,0.00031884,-0. 00095449,-0.00059667,0.00119484,-0.00019291,0.00011082,-0.00103180,0.1 8111751,-0.08750392,-0.36444737,-0.18988215,0.09216124,0.38410934,0.00 015174,0.00000914,-0.00001798,0.00027503,-0.00000512,-0.00008141,0.000 01468,-0.00000501,0.00003922,0.00001528,0.00003188,0.00001515,-0.00003 209,-0.00001711,-0.00001468,0.00000827,0.00000280,0.00000683,-0.000015 01,-0.00000318,-0.00000825,-0.00000370,0.00000084,-0.00000073,-0.00000 653,0.00000187,0.00001346,-0.00021055,0.00003103,0.00006908,-0.0003199 7,-0.00002677,-0.00007078,-0.00006306,0.00001806,-0.00004079,0.0000363 1,-0.00001256,0.00001544,-0.00002874,-0.00003941,-0.00003060,0.0000112 6,0.00001684,0.00001373,0.00012842,-0.00003204,0.00006154,-0.00011047, 0.00001729,-0.00006791,-0.00009456,0.00004673,-0.00000064,0.00007822,- 0.00002970,0.00000659,-0.00000148,0.00000576,-0.00000256,0.00000859,0. 00000119,-0.00000804,0.00000234,0.00000344,-0.00000211,0.00010148,0.00 003830,-0.00008632,0.00065147,-0.00000551,0.00045351,0.00009947,0.0000 3941,0.00003421,0.00018469,-0.00006778,-0.00002672,0.00015739,-0.00001 530,0.00010362,0.00005153,-0.00000270,0.00001419,-0.00005494,0.0000219 1,-0.00001893,-0.00000472,0.00001066,-0.00003767,-0.00002064,0.0000018 6,-0.00000069,-0.00002933,0.00000027,-0.00001936,-0.00032101,-0.000202 90,-0.00008596,-0.00073545,0.00014186,-0.00027644,-0.00026499,0.000025 02,-0.00009357,0.00019250,-0.00010520,0.00007625,-0.00019536,0.0000454 8,0.00005842,0.00006861,0.00001262,-0.00000932,0.00010642,0.00024882,0 .00014706,-0.00004038,-0.00017207,-0.00014886,-0.00010516,-0.00012925, -0.00004049,0.00004309,0.00012552,0.00008471,-0.00000580,-0.00001322,0 .00000010,-0.00001689,-0.00001120,-0.00000405,0.00000833,-0.00000599,- 0.00000928,0.00005734,-0.00383360,0.00230591,-0.00686494,0.00355582,0. 00425871,0.00076377,-0.00030419,0.00065900,0.00006155,0.00044268,0.000 58299,0.00045959,0.00064262,-0.00098973,-0.00020467,0.00029770,-0.0005 6279,-0.00015171,-0.00021806,-0.00025116,0.00004195,-0.00008537,-0.000 05406,-0.00040347,-0.00013746,-0.00013784,0.00028044,0.00089338,-0.000 41234,-0.00394160,-0.00195561,-0.00963593,0.00900177,0.00065053,0.0006 8067,0.00066207,-0.00018115,-0.00108132,-0.00062198,0.00007890,-0.0000 5392,-0.00025203,-0.00023052,-0.00033417,0.00051051,0.00016133,0.00011 052,0.00035739,-0.00084814,0.00124358,-0.00032442,0.00052624,-0.000629 63,-0.00040386,0.00092533,-0.00078436,0.00018468,-0.00060811,-0.000033 15,-0.00004663,0.00011368,-0.00006988,-0.00000426,0.00007537,-0.000010 77,0.00002096,-0.00011352,-0.00002227,0.00212620,-0.00014147,0.0001118 2,0.00205315,-0.00414374,-0.00271106,-0.01922361,0.00511432,0.01948659 ,-0.17613301,0.02817201,0.08451805,-0.00996881,0.00562375,0.00650336,0 .00022287,-0.00003655,-0.00009212,0.00287916,-0.00037830,-0.00093963,- 0.03349490,0.00988272,0.02767724,0.00084812,0.00072176,-0.00073048,-0. 00017126,0.00023237,0.00064012,0.00030566,0.00081012,0.00148389,-0.002 76656,-0.00077007,0.00247526,0.00074245,0.00053550,0.00000017,0.001729 15,-0.00172334,0.00028569,-0.00024415,0.00181145,-0.00068059,0.5430126 7,0.00001004,0.00000369,0.00000436,0.00004651,-0.00003085,-0.00002753, 0.00000527,-0.00002023,0.00000801,0.00000445,-0.00001804,-0.00000428,- 0.00000552,0.00000584,0.00000005,0.00000098,0.00000144,0.00000486,-0.0 0000319,0.00000239,-0.00000026,-0.00000065,-0.00000280,0.00000131,0.00 000469,-0.00000005,-0.00000279,-0.00002198,0.00003080,0.00002478,-0.00 005568,0.00004573,0.00000274,-0.00000421,0.00002610,-0.00000891,-0.000 00082,-0.00000979,0.00000349,-0.00000515,0.00002279,0.00000056,0.00000 172,-0.00000558,-0.00000002,0.00000346,-0.00002702,-0.00003154,0.00000 234,0.00001824,0.00001296,-0.00000913,0.00001744,0.00001215,-0.0000007 6,-0.00001297,-0.00000381,0.00000631,0.00000614,0.00000275,-0.00000109 ,-0.00000546,-0.00000407,-0.00000191,-0.00000398,0.00000245,0.00004730 ,-0.00003831,0.00003857,0.00015864,-0.00017018,0.00010082,-0.00013182, -0.00021479,-0.00006568,0.00001516,-0.00003610,-0.00002413,0.00004616, -0.00004966,-0.00002494,0.00004534,-0.00001673,-0.00001139,0.00001018, 0.00003534,0.00002713,-0.00000333,-0.00001841,-0.00001001,0.00000526,0 .00000479,-0.00000117,-0.00001457,-0.00000267,-0.00003103,-0.00006496, 0.00013949,-0.00000464,-0.00029230,0.00036252,0.00002498,0.00020512,0. 00022947,0.00009400,-0.00013610,-0.00006280,-0.00005702,-0.00001466,0. 00008545,0.00002982,-0.00000857,-0.00002558,0.00000097,0.00008886,-0.0 0003931,-0.00007701,-0.00006261,0.00004542,0.00004228,-0.00006257,0.00 001509,0.00003272,0.00001741,-0.00000776,0.00000834,0.00000846,0.00000 513,-0.00000375,-0.00000799,0.00000479,-0.00000137,0.00000532,0.000001 30,0.00000965,0.00003075,-0.00085126,0.00073061,0.00155010,-0.00233533 ,0.00151635,-0.00000142,0.00091362,0.00028428,0.00029691,-0.00022661,- 0.00009630,0.00007566,-0.00015926,-0.00034933,-0.00002622,-0.00005689, -0.00021791,0.00002097,0.00007368,0.00001862,-0.00011132,0.00007032,-0 .00003232,-0.00006863,-0.00002101,-0.00002814,0.00007330,0.00088893,-0 .00085119,-0.00157714,0.00356240,-0.00125706,-0.00148004,0.00175766,0. 00144088,-0.00022041,-0.00000382,-0.00060942,0.00012874,0.00002234,0.0 0027368,-0.00039924,0.00017793,-0.00007952,0.00027122,-0.00016294,0.00 006109,-0.00036679,-0.00139405,-0.00239701,0.00087593,0.00067847,0.001 54117,0.00018116,0.00035145,0.00083988,-0.00016552,0.00011824,-0.00010 537,-0.00004813,0.00005503,-0.00003765,0.00002633,-0.00000731,0.000039 93,-0.00015676,0.00009602,0.00013834,-0.00528181,-0.00767632,-0.004630 50,0.00122018,-0.00885648,-0.00002312,-0.01952328,0.00706410,0.0171139 0,0.02776116,-0.06908692,-0.02146322,0.03020297,-0.00460158,-0.0220279 8,0.00016345,0.00016982,0.00004591,-0.00101393,0.00280439,-0.00201134, 0.00778516,0.00001886,-0.00534428,0.00049255,0.00426422,0.00182878,-0. 00028906,0.00041134,0.00055537,-0.00060172,0.00444399,-0.00078511,-0.0 0233068,0.00104215,0.00249674,0.00103057,0.00009662,-0.00035665,-0.000 15050,0.00352973,0.00206714,0.00375371,0.00162607,-0.00008623,-0.10750 164,0.08448616,0.00001524,0.00000664,0.00000419,0.00005873,-0.00002013 ,-0.00004252,0.00000605,0.00000276,-0.00000719,0.00000703,-0.00000542, -0.00001493,-0.00000965,-0.00000051,0.00000618,0.00000097,0.00000181,0 .00000454,-0.00000060,0.00000132,0.00000307,-0.00000204,-0.00000144,0. 00000030,0.00000162,-0.00000169,0.00000022,-0.00002515,0.00002450,0.00 004380,-0.00005167,0.00001529,0.00002728,-0.00001061,-0.00000258,0.000 00878,0.00000396,0.00000056,-0.00000451,-0.00000491,0.00000870,0.00001 474,-0.00000279,-0.00000290,-0.00000632,-0.00003766,-0.00002396,-0.000 09184,0.00004496,0.00000303,0.00006441,0.00001378,0.00000442,0.0000306 8,-0.00002751,0.00001333,-0.00002518,0.00000580,0.00000230,-0.00000136 ,0.00000296,-0.00000355,-0.00001500,-0.00000739,-0.00000247,0.00001266 ,0.00007842,0.00003287,-0.00007834,0.00030361,-0.00005518,0.00015005,- 0.00003794,-0.00009966,-0.00004771,0.00001598,-0.00000027,-0.00010098, 0.00003215,-0.00002888,-0.00001969,0.00003399,-0.00000595,-0.00000636, -0.00000890,0.00002143,0.00002547,0.00000862,-0.00001374,-0.00000947,- 0.00001864,-0.00000367,0.00000258,-0.00002172,-0.00001015,0.00000100,- 0.00017396,-0.00003497,0.00004129,-0.00052057,0.00021981,0.00006106,0. 00002934,0.00009452,0.00008133,0.00000542,-0.00004211,-0.00003731,-0.0 0004339,0.00004358,0.00008308,0.00000558,-0.00000675,-0.00000858,0.000 11644,0.00000114,-0.00010104,-0.00006703,0.00002586,0.00006174,-0.0000 8105,-0.00002709,0.00005965,0.00001707,0.00000730,-0.00000893,0.000004 08,-0.00000092,-0.00000013,-0.00000413,0.00000222,-0.00000099,0.000002 14,0.00000328,0.00000833,-0.00019963,-0.00146373,0.00112411,0.00053041 ,0.00134214,-0.00090668,0.00006896,0.00007798,-0.00001527,0.00035237,0 .00014485,-0.00026555,0.00032292,0.00013825,-0.00053704,0.00007122,0.0 0005790,0.00001452,-0.00002563,-0.00006683,-0.00004268,-0.00006436,0.0 0000267,0.00002397,-0.00015746,-0.00007827,-0.00003172,-0.00002941,-0. 00033269,-0.00024285,-0.00545515,-0.00020409,-0.00288316,-0.00044999,0 .00151829,0.00395021,-0.00031066,-0.00009388,0.00001018,0.00027863,0.0 0004385,0.00013703,-0.00034506,-0.00013093,0.00036719,0.00017037,0.000 05272,-0.00032957,0.00012115,-0.00105112,-0.00177123,0.00019913,0.0004 2351,0.00136856,-0.00002544,0.00026456,0.00067752,-0.00005020,-0.00003 702,-0.00026596,0.00000080,-0.00000435,0.00004242,-0.00000873,0.000024 93,0.00002649,-0.00004217,0.00013708,0.00008026,-0.00318519,-0.0051743 8,-0.00225126,-0.00108615,0.00706563,0.00187003,0.03006195,-0.00493227 ,-0.03007321,0.04035245,-0.01103590,-0.15010728,0.02735438,-0.01035783 ,-0.01983124,0.00040799,-0.00038443,-0.00023075,-0.00004570,-0.0028826 8,0.00275763,-0.00739128,0.00247631,0.01327954,-0.00110789,0.00047062, 0.00114918,0.00006496,-0.00028362,-0.00030965,-0.00036487,-0.00010055, 0.00116395,0.00362343,0.00109787,-0.00277733,-0.00059240,-0.00040094,- 0.00047736,0.00038415,0.00112799,0.00224918,0.00075570,0.00132246,-0.0 0071233,0.07859817,-0.01014411,0.36452733,-0.00013609,-0.00001064,0.00 001367,-0.00026145,0.00001018,0.00008939,-0.00001434,0.00000037,-0.000 02946,-0.00001593,-0.00002642,-0.00000490,0.00003211,0.00001536,0.0000 0894,-0.00000729,-0.00000314,-0.00000747,0.00001279,0.00000237,0.00000 521,0.00000420,-0.00000017,0.00000076,0.00000585,-0.00000074,-0.000012 19,0.00019019,-0.00003524,-0.00007926,0.00029650,0.00002407,0.00004843 ,0.00005852,-0.00001095,0.00002933,-0.00003314,0.00000941,-0.00001044, 0.00002591,0.00003153,0.00001797,-0.00000760,-0.00001327,-0.00000807,- 0.00008684,0.00003715,-0.00000493,0.00006886,-0.00001426,0.00002302,0. 00007080,-0.00004004,-0.00001487,-0.00005170,0.00001592,0.00000846,-0. 00000107,-0.00000537,0.00000316,-0.00000963,0.00000024,0.00001517,0.00 000217,-0.00000185,-0.00000516,-0.00011914,-0.00005591,0.00012093,-0.0 0071311,0.00000856,-0.00045394,-0.00009814,-0.00002576,-0.00002615,-0. 00017744,0.00006240,0.00006695,-0.00014579,0.00001528,-0.00008516,-0.0 0005300,0.00000026,-0.00001216,0.00005464,-0.00002355,0.00001019,-0.00 000352,-0.00000717,0.00003883,0.00002866,0.00000163,-0.00000064,0.0000 3384,0.00000146,0.00001470,0.00035934,0.00022360,0.00005786,0.00084005 ,-0.00016326,0.00025726,0.00026643,-0.00004160,0.00006214,-0.00021355, 0.00011417,-0.00006148,0.00019532,-0.00005228,-0.00008919,-0.00006338, -0.00001128,0.00001286,-0.00013433,-0.00022437,-0.00008970,0.00005614, 0.00014261,0.00010416,0.00012051,0.00012845,0.00001012,-0.00004197,-0. 00011125,-0.00006589,0.00000448,0.00001283,-0.00000034,0.00001494,0.00 000943,0.00000371,-0.00000701,0.00000413,0.00000547,-0.00074139,0.0039 1561,-0.00225053,0.00780326,-0.00466634,-0.00083920,-0.00059968,0.0011 0585,-0.00055164,-0.00013139,-0.00047622,-0.00040194,-0.00056135,-0.00 059084,0.00089592,0.00028071,-0.00039377,0.00076207,0.00022574,0.00030 190,0.00031271,-0.00002758,0.00008701,0.00002605,0.00038263,0.00014237 ,0.00011679,0.00001821,0.00027017,-0.00013209,-0.00353083,0.00056634,0 .00272383,-0.00428622,-0.00059593,0.00027226,-0.00052450,0.00008639,0. 00063363,0.00037997,-0.00003253,0.00005287,0.00024843,0.00030779,0.000 10161,-0.00049663,-0.00028714,0.00000974,-0.00044515,0.00100286,-0.001 26140,-0.00000381,-0.00078719,0.00012456,0.00048657,-0.00098364,0.0007 8248,-0.00014453,0.00086853,0.00059200,0.00009430,-0.00022906,0.000040 78,0.00002788,-0.00016924,-0.00004698,0.00004667,0.00001956,-0.0000914 2,-0.00056889,-0.00055194,-0.00069943,-0.00039403,0.00179707,0.0013525 5,0.00146842,-0.00117220,-0.00286467,-0.03557279,0.00764643,-0.0134866 3,0.00370582,0.00070605,0.00011227,-0.00004340,-0.00008443,0.00001229, 0.00032398,-0.00087594,0.00113629,-0.00173441,0.00068996,0.00410348,-0 .00021560,0.00023604,0.00003266,0.00005043,-0.00011542,-0.00020191,0.0 0035004,-0.00080991,-0.00034272,0.00111147,0.00014375,-0.00106789,-0.0 0043644,-0.00013947,0.00018150,0.00067308,0.00046525,-0.00018729,-0.00 084986,-0.00087950,-0.00001710,-0.31059552,0.06311249,-0.16378978,0.34 371613,-0.00001865,-0.00000392,-0.00000255,-0.00006019,0.00002473,0.00 002950,-0.00000542,0.00001643,-0.00000912,-0.00000478,0.00001071,0.000 00274,0.00000668,-0.00000291,0.00000090,-0.00000163,-0.00000149,-0.000 00454,0.00000364,-0.00000156,0.00000064,0.00000083,0.00000200,-0.00000 101,-0.00000364,-0.00000012,0.00000122,0.00003309,-0.00002795,-0.00002 577,0.00007295,-0.00003977,0.00000181,0.00000783,-0.00002191,0.0000096 7,-0.00000146,0.00000870,-0.00000366,0.00000637,-0.00001386,0.00000149 ,-0.00000196,0.00000263,-0.00000086,-0.00000928,0.00002317,0.00002225, 0.00000393,-0.00001523,-0.00000695,0.00001251,-0.00001621,-0.00000984, -0.00000332,0.00001158,0.00000256,-0.00000524,-0.00000528,-0.00000166, 0.00000054,0.00000479,0.00000371,0.00000133,0.00000272,-0.00000195,-0. 00005986,0.00002678,-0.00002045,-0.00024521,0.00017612,-0.00016939,0.0 0014806,0.00024375,0.00008104,-0.00002804,0.00003133,0.00002071,-0.000 05516,0.00004967,0.00002009,-0.00005082,0.00001539,0.00000884,-0.00000 846,-0.00004412,-0.00003132,0.00000332,0.00001921,0.00001270,-0.000002 67,-0.00000673,-0.00000037,0.00002278,0.00000715,0.00003561,0.00011110 ,-0.00010605,0.00001286,0.00045886,-0.00038852,-0.00000526,-0.00023257 ,-0.00024655,-0.00010119,0.00017350,0.00006306,0.00006654,0.00002602,- 0.00008167,-0.00003183,0.00000425,0.00002114,-0.00000104,-0.00008928,- 0.00000301,0.00004818,0.00005789,-0.00001379,-0.00001748,0.00006580,0. 00000632,-0.00002517,-0.00001922,-0.00001355,-0.00001774,-0.00000531,- 0.00000188,0.00000234,0.00000825,-0.00000156,0.00000179,-0.00000499,-0 .00000094,-0.00000603,0.00000416,0.00279498,-0.00107673,-0.00128245,-0 .00219198,-0.00444626,-0.00014425,-0.00064040,-0.00028721,-0.00026850, 0.00001325,-0.00011746,-0.00012620,-0.00017752,0.00083798,0.00010215,- 0.00017130,0.00046477,0.00002868,0.00001167,0.00003871,0.00007400,-0.0 0003879,0.00004060,0.00022939,0.00008873,0.00007950,-0.00003180,-0.001 03574,0.00025306,0.00118968,-0.00509797,0.00193958,-0.00121736,-0.0000 3715,0.00031618,0.00007045,0.00009785,0.00072802,0.00010180,-0.0001307 5,-0.00020441,0.00042834,-0.00005301,0.00014641,-0.00043249,0.00007405 ,-0.00005817,0.00051191,0.00211735,0.00391000,-0.00119866,-0.00085086, -0.00219308,-0.00020977,-0.00040083,-0.00142212,0.00018794,-0.00062060 ,-0.00030959,0.00000744,0.00003599,0.00002227,-0.00006797,0.00014046,0 .00000462,0.00014516,-0.00011095,-0.00008151,0.00066792,0.00095548,-0. 00019712,-0.00039060,0.00115350,0.00084048,-0.00286992,0.00149437,-0.0 0239392,0.00767072,-0.00369855,0.00505047,0.00285546,0.00015151,0.0012 1637,-0.00016224,-0.00004039,0.00008533,0.00035707,-0.00048682,0.00126 237,0.00081385,0.00051902,-0.00103015,-0.00000234,-0.00045905,-0.00010 200,0.00006305,-0.00004686,-0.00013276,0.00024883,-0.00149242,0.000047 77,0.00028939,-0.00036086,-0.00034168,-0.00025297,0.00003903,0.0001479 4,0.00052303,-0.00093302,0.00046412,-0.00065570,0.00050777,-0.00039142 ,0.06244705,-0.02390801,0.03107802,-0.06976413,0.03302481,-0.00007518, -0.00000998,0.00000318,-0.00017045,0.00001978,0.00007333,-0.00001152,- 0.00000155,-0.00000935,-0.00001292,-0.00000879,0.00000781,0.00002217,0 .00000756,0.,-0.00000449,-0.00000283,-0.00000710,0.00000677,0.00000012 ,0.00000035,0.00000345,0.00000098,0.,0.00000172,0.00000095,-0.00000589 ,0.00010892,-0.00003534,-0.00006988,0.00018038,-0.00000253,-0.00000019 ,0.00003618,-0.00000387,0.00000847,-0.00001883,0.00000425,-0.00000190, 0.00001613,0.00000890,-0.00000116,-0.00000167,-0.00000431,0.00000019,- 0.00001097,0.00003436,0.00006459,-0.00000317,-0.00000836,-0.00003667,0 .00002155,-0.00002130,-0.00002874,-0.00000158,-0.00000264,0.00002137,- 0.00000501,-0.00000423,0.00000248,-0.00000609,0.00000251,0.00001924,0. 00000717,0.00000105,-0.00001199,-0.00013293,-0.00006298,0.00013832,-0. 00065416,0.00005565,-0.00039925,-0.00001261,0.00007884,0.00003808,-0.0 0008566,0.00001752,0.00013328,-0.00009487,0.00003848,-0.00002481,-0.00 005653,0.00000609,0.00000053,0.00003829,-0.00003220,-0.00002168,-0.000 00829,0.00001123,0.00002645,0.00003152,0.00000352,-0.00000310,0.000036 23,0.00001031,0.00000503,0.00034936,0.00015625,-0.00000236,0.00097532, -0.00027841,0.00006738,0.00010588,-0.00010071,-0.00004990,-0.00011959, 0.00009467,0.00000217,0.00012404,-0.00005824,-0.00011674,-0.00003455,0 .00000044,0.00001201,-0.00015701,-0.00011979,0.00002517,0.00007955,0.0 0005799,0.00001180,0.00012370,0.00008824,-0.00003898,-0.00003349,-0.00 006738,-0.00003195,0.,0.00000799,0.,0.00001100,0.00000423,0.00000285,- 0.00000535,-0.00000030,-0.00000258,-0.00075747,0.00327104,-0.00330630, 0.00260524,-0.00717515,-0.00138666,-0.00055848,0.00050484,-0.00036890, -0.00041803,-0.00049756,-0.00000256,-0.00060744,-0.00044996,0.00099222 ,0.00003839,-0.00032604,0.00021406,0.00016731,0.00027446,0.00022707,0. 00004652,0.00006517,-0.00002490,0.00038090,0.00014337,0.00013059,-0.00 016372,0.00044732,-0.00012279,0.00167299,0.00183682,0.00106887,-0.0034 0556,0.00138143,-0.00031403,-0.00010082,0.00022973,0.00057918,0.000192 04,-0.00015951,-0.00012746,0.00050290,0.00036729,-0.00031041,-0.000462 32,-0.00019882,0.00047157,-0.00071981,0.00193960,0.00125464,-0.0000779 6,-0.00088055,-0.00157798,0.00027612,-0.00088697,-0.00036066,0.0000873 3,0.00038977,0.00050948,0.00003114,-0.00007516,-0.00004282,0.00003139, -0.00013552,-0.00005241,0.00004393,-0.00017833,-0.00011881,-0.00036469 ,-0.00002400,-0.00036916,0.00029277,0.00009558,0.00016433,0.00323785,- 0.00142364,0.00187884,0.02869664,-0.00575800,0.01442518,0.00381532,-0. 00086914,0.00197191,-0.00016872,0.00005234,0.00005452,-0.00038220,0.00 112260,-0.00106818,0.00442210,-0.00133734,-0.00271032,-0.00009176,0.00 014999,-0.00014669,0.00002563,-0.00003157,-0.00020979,-0.00031256,0.00 012431,-0.00056736,0.00005786,-0.00000820,-0.00024016,-0.00006503,-0.0 0003842,0.00007733,-0.00082235,0.00007216,-0.00104541,-0.00039688,-0.0 0037626,0.00024797,-0.21123805,0.04240290,-0.18093807,0.17383047,-0.03 408924,0.17141390,-0.00014889,-0.00001600,0.00000865,-0.00030426,0.000 05615,0.00011891,-0.00002448,0.00003042,-0.00003571,-0.00002280,0.0000 0030,-0.00000390,0.00003769,0.00000800,0.00001064,-0.00000904,-0.00000 432,-0.00001492,0.00001687,-0.00000147,0.00000680,0.00000471,0.0000030 1,-0.00000168,-0.00000301,0.00000024,-0.00000524,0.00021521,-0.0000738 7,-0.00010864,0.00034043,-0.00003913,0.00003345,0.00006478,-0.00004713 ,0.00004112,-0.00003261,0.00002049,-0.00001548,0.00003479,-0.00000158, 0.00001903,-0.00001138,-0.00000586,-0.00000918,-0.00009923,0.00006766, 0.00002447,0.00006957,-0.00003177,0.00001309,0.00008650,-0.00006021,-0 .00002729,-0.00004995,0.00003072,0.00001149,-0.00000712,-0.00001156,0. 00000107,-0.00000667,0.00000457,0.00001784,0.00000384,0.00000063,-0.00 000733,-0.00015399,0.00000880,0.00004902,-0.00066258,0.00019885,-0.000 42746,0.00002714,0.00015695,0.00004189,-0.00013200,0.00008443,0.000107 41,-0.00019345,0.00007857,-0.00003865,-0.00010316,0.00002671,0.0000134 3,0.00004006,-0.00004518,-0.00001674,0.00000414,0.00001199,0.00003829, 0.00002122,-0.00000059,0.00000345,0.00002675,0.00000341,0.00004364,0.0 0033607,-0.00003627,0.00002209,0.00089774,-0.00068050,0.00006214,0.000 04489,-0.00021226,-0.00002877,-0.00004353,0.00013474,-0.00001487,0.000 17728,-0.00013137,-0.00011634,-0.00005166,0.00001937,0.00001174,-0.000 30730,-0.00005408,0.00014367,0.00019312,-0.00001099,-0.00004243,0.0002 2780,0.00007019,-0.00008170,-0.00007700,-0.00005310,-0.00004400,-0.000 02022,-0.00000282,0.00001039,0.00003152,-0.00001034,0.00000159,-0.0000 2256,0.00000094,-0.00002826,-0.00008713,0.00006349,-0.00048040,-0.0030 6211,0.00277697,0.00097403,-0.00111722,0.00020055,0.00243713,-0.001129 76,0.00010724,0.00023259,-0.00029944,0.00064233,0.00021426,0.00008232, 0.00030598,0.00009976,-0.00035156,-0.00033671,-0.00017159,0.00000224,- 0.00007263,0.00002357,-0.00004640,0.00002597,-0.00004641,0.00031242,0. 00013888,-0.00013851,0.00074320,-0.00217147,-0.00070373,-0.00091910,-0 .00329113,-0.00496270,0.00324347,-0.00142118,-0.00128125,-0.00714767,0 .00256606,-0.00195035,0.00096630,-0.00028514,-0.00064425,-0.00016070,0 .00016433,0.00010024,-0.00001545,0.00117374,0.00060401,-0.00006102,-0. 00063268,-0.00058491,0.00005890,-0.00062322,-0.00005180,-0.00001962,0. 00028390,0.00011595,0.00002652,-0.00006107,0.00001815,0.00000539,-0.00 003155,-0.00000162,0.00002174,-0.00003166,-0.00005033,-0.08348535,0.01 785661,0.00225637,0.00139261,-0.00248836,-0.00059306,0.00070023,-0.000 31657,-0.00016732,-0.00559493,-0.00255476,0.00063508,0.01567555,0.0171 5523,0.03070143,-0.00023840,-0.00923730,-0.02095968,-0.00027925,0.0002 4511,0.00013799,-0.00015187,-0.00037397,-0.00037867,-0.00176877,-0.000 12948,0.00119985,0.00111647,-0.00063029,-0.00036065,-0.01409870,-0.018 25515,-0.00266511,-0.00031957,0.00054684,0.00068807,0.00006230,-0.0001 7688,-0.00029025,-0.00037753,0.00015277,0.00044004,-0.00001485,-0.0000 7392,0.00000262,-0.00214169,0.00252478,0.00239353,0.00110187,0.0003365 7,0.00074896,0.62334063,-0.00005403,-0.00000898,-0.00000162,-0.0001259 1,0.00005102,0.00006228,-0.00001400,0.00003191,-0.00001483,-0.00001173 ,0.00002226,0.00000335,0.00001660,-0.00000375,0.00000295,-0.00000326,- 0.00000244,-0.00000983,0.00000779,-0.00000332,0.00000245,0.00000215,0. 00000375,-0.00000207,-0.00000641,0.00000090,0.00000316,0.00008309,-0.0 0005193,-0.00005832,0.00013719,-0.00005089,0.00000009,0.00002328,-0.00 004137,0.00001952,-0.00000920,0.00001494,-0.00000805,0.00001567,-0.000 02848,0.00000225,-0.00000512,0.00000519,-0.00000128,-0.00003478,0.0000 4749,0.00004312,0.00001670,-0.00002373,-0.00001282,0.00003618,-0.00003 495,-0.00002231,-0.00001242,0.00001827,0.00001015,-0.00000678,-0.00000 827,-0.00000109,-0.00000138,0.00000496,0.00000907,0.00000301,0.0000024 6,-0.00000549,-0.00006554,0.00004221,-0.00002769,-0.00019600,0.0001792 7,-0.00012914,0.00007975,0.00016438,0.00004572,-0.00003147,0.00005295, 0.00005434,-0.00009285,0.00005612,0.00001368,-0.00005417,0.00001840,0. 00001610,0.00000599,-0.00002767,-0.00001896,0.00000312,0.00001223,0.00 001531,0.00000241,-0.00000050,0.00000432,0.00000952,0.00000191,0.00003 078,0.00008959,-0.00015949,-0.00001166,0.00028905,-0.00048052,-0.00005 828,-0.00010140,-0.00019253,-0.00005292,0.00007046,0.00007502,0.000013 69,0.00005692,-0.00010012,-0.00005704,-0.00000921,0.00002765,0.0000042 7,-0.00020386,0.00010264,0.00020924,0.00014161,-0.00012106,-0.00012814 ,0.00013913,-0.00002109,-0.00009094,-0.00004386,0.00004271,0.00001737, -0.00002339,-0.00001218,0.00001147,0.00001829,-0.00001807,-0.00000170, -0.00001524,-0.00000025,-0.00003269,0.00028045,-0.00012971,-0.00002954 ,0.00093919,0.00219855,0.00006995,-0.00112154,0.00103234,0.00269168,-0 .00091657,-0.00002192,-0.00004587,0.00007175,0.00056200,0.00018118,0.0 0013862,0.00024021,0.00013619,-0.00049167,-0.00048378,-0.00009806,-0.0 0014674,-0.00003868,0.00002094,-0.00009252,0.00002149,-0.00005117,-0.0 0021237,-0.00004993,0.00020237,-0.00079054,-0.00095092,-0.00048108,-0. 00454207,-0.00591960,-0.00644812,0.00267770,-0.00263201,-0.00157413,-0 .00559222,0.00468891,-0.00151451,0.00063532,-0.00031376,-0.00055765,0. 00005825,0.00016642,0.00005528,0.00017194,0.00055229,0.00047931,-0.000 17042,-0.00030582,-0.00039377,-0.00015866,-0.00023189,-0.00014025,0.00 005757,0.00008039,0.00001155,0.00002254,-0.00003516,0.00001993,-0.0000 0055,-0.00000528,0.00000537,0.00002577,-0.00001806,-0.00003396,0.00784 051,-0.08612791,-0.01164565,-0.00239544,-0.00453003,-0.00465160,0.0009 5176,-0.00042033,-0.00038804,0.00022289,-0.00026872,-0.00046964,0.0139 4803,-0.00065109,-0.00680316,0.00168718,0.01153872,0.01847640,-0.00020 782,0.00028717,0.00004229,-0.00052654,-0.00040353,-0.00046097,-0.00102 837,-0.00016276,0.00106569,0.00133199,-0.00058937,0.00070899,-0.018949 11,-0.02443491,-0.01738133,0.00082824,0.00187359,0.00118535,0.00014494 ,-0.00022697,-0.00036461,-0.00030051,0.00061817,0.00094402,0.00006986, -0.00008148,-0.00005617,-0.00204911,0.00061852,0.00096846,0.00077207,0 .00031768,0.00045842,0.40489724,0.67537192,0.00011611,0.00000584,-0.00 001441,0.00021623,-0.00000415,-0.00005500,0.00000997,-0.00000890,0.000 03900,0.00001078,0.00002285,0.00001824,-0.00002320,-0.00001150,-0.0000 1394,0.00000713,0.00000087,0.00000582,-0.00001336,-0.00000205,-0.00000 770,-0.00000232,0.00000055,-0.00000042,-0.00000455,0.00000154,0.000009 37,-0.00016361,0.00002347,0.00004564,-0.00025777,-0.00001061,-0.000061 61,-0.00004783,0.00002125,-0.00004084,0.00002797,-0.00001130,0.0000144 8,-0.00002269,-0.00002900,-0.00003290,0.00001065,0.00001294,0.00001470 ,0.00010113,-0.00001964,0.00006643,-0.00008901,0.00001322,-0.00006376, -0.00007197,0.00003421,-0.00000819,0.00006096,-0.00002664,0.00000951,- 0.00000078,0.00000475,-0.00000067,0.00000513,0.00000154,-0.00000589,0. 00000104,0.00000223,-0.00000310,0.00009113,0.00001308,-0.00004889,0.00 055838,-0.00004540,0.00043561,0.00007730,0.00003150,0.00001546,0.00012 498,-0.00004968,-0.00003539,0.00013131,-0.00002893,0.00007535,0.000062 93,-0.00001277,0.00000038,-0.00004878,0.00002043,-0.00000924,-0.000004 54,0.00000326,-0.00003181,-0.00001544,0.00000162,-0.00000191,-0.000016 40,0.00001036,-0.00002728,-0.00027297,-0.00012615,-0.00009510,-0.00069 890,0.00026366,-0.00025554,-0.00020398,0.00001672,-0.00006465,0.000156 78,-0.00007759,0.00006195,-0.00014170,0.00003832,0.00004679,0.00005172 ,0.00000819,-0.00000405,0.00008841,0.00019958,0.00014552,-0.00004312,- 0.00014612,-0.00015680,-0.00008364,-0.00009698,-0.00004676,0.00003297, 0.00011425,0.00010316,-0.00000099,-0.00000961,-0.00000543,-0.00001904, -0.00000996,-0.00000484,0.00001123,-0.00000884,-0.00000678,0.00051861, -0.00067314,0.00138163,0.00508964,-0.00022255,-0.00149488,-0.00024235, 0.00057584,0.00159936,0.00017214,-0.00015102,-0.00029031,0.00040371,-0 .00008336,0.00000080,0.00006606,0.00000531,0.00002709,-0.00005395,0.00 002152,-0.00016919,-0.00023283,0.00002827,-0.00000823,-0.00014585,0.00 000635,-0.00005649,-0.00026885,-0.00000253,-0.00001780,-0.00269919,0.0 0195072,-0.00048243,-0.00823955,-0.00035013,-0.00164790,0.00005567,0.0 0004563,-0.00186544,-0.00080250,-0.00067516,0.00174543,-0.00038008,0.0 0000220,-0.00015798,0.00037343,-0.00001312,0.00000705,0.00037361,-0.00 070256,0.00037360,-0.00026786,0.00034572,-0.00011294,-0.00033102,0.000 62943,-0.00041001,0.00011171,-0.00029326,-0.00009795,0.00000141,0.0000 3698,0.00000179,-0.00000912,0.00003449,0.00000898,0.00001614,-0.000003 48,-0.00000097,-0.01652096,-0.03536045,-0.13651747,0.00554668,-0.00479 717,0.00575275,-0.00113923,-0.00133236,0.00015489,-0.00079716,-0.00214 185,-0.00112716,0.01340728,-0.00574550,-0.01542979,-0.00216569,-0.0068 0484,-0.01853944,-0.00010274,0.00017498,0.00003088,-0.00018170,0.00015 872,0.00000041,-0.00019445,0.00031377,-0.00005264,-0.00205924,0.000227 72,-0.00015434,0.00362105,0.00770642,-0.00300221,0.00113362,0.00334164 ,-0.00253861,-0.00030393,-0.00035912,0.00005447,0.00066797,0.00130453, -0.00048409,-0.00007747,-0.00056298,-0.00009842,-0.00128900,0.00237059 ,0.00162615,0.00060606,-0.00049595,0.00012181,-0.03890548,0.08486475,0 .51962163,0.00009616,0.00000935,-0.00000706,0.00018915,-0.00002913,-0. 00007020,0.00001474,-0.00001496,0.00002250,0.00001379,0.00000461,0.000 00469,-0.00002329,-0.00000662,-0.00000756,0.00000581,0.00000251,0.0000 0842,-0.00001045,0.00000033,-0.00000469,-0.00000277,-0.00000130,0.0000 0081,0.00000073,0.00000007,0.00000450,-0.00013724,0.00004081,0.0000638 5,-0.00021179,0.00001539,-0.00002543,-0.00004192,0.00002502,-0.0000257 6,0.00002181,-0.00001152,0.00000967,-0.00002191,-0.00000527,-0.0000142 2,0.00000755,0.00000546,0.00000686,0.00006876,-0.00003775,-0.00000206, -0.00005098,0.00001792,-0.00001715,-0.00005712,0.00003637,0.00001315,0 .00003597,-0.00001960,-0.00000440,0.00000329,0.00000648,-0.00000091,0. 00000431,-0.00000190,-0.00000994,-0.00000155,0.00000027,0.00000324,0.0 0008889,0.00000161,-0.00003738,0.00040089,-0.00009169,0.00025456,0.000 00528,-0.00006371,-0.00001335,0.00008680,-0.00004882,-0.00005993,0.000 11640,-0.00004124,0.00003398,0.00005544,-0.00001380,-0.00000479,-0.000 02665,0.00002347,0.00000501,-0.00000295,-0.00000469,-0.00002289,-0.000 01353,0.00000004,-0.00000191,-0.00001563,-0.00000167,-0.00002167,-0.00 020523,-0.00001060,-0.00001794,-0.00052764,0.00034062,-0.00005915,-0.0 0006350,0.00009699,0.00000227,0.00005243,-0.00007510,0.00001631,-0.000 11301,0.00006870,0.00006638,0.00003556,-0.00000715,-0.00000734,0.00016 881,0.00005373,-0.00005685,-0.00010359,-0.00001383,0.00000512,-0.00012 863,-0.00004991,0.00003647,0.00004500,0.00004100,0.00003239,0.00001010 ,0.00000015,-0.00000524,-0.00001834,0.00000463,-0.00000123,0.00001286, -0.00000090,0.00001370,0.00009935,-0.00011802,0.00033991,0.00121889,-0 .00108335,-0.00062301,0.00042819,-0.00022094,-0.00088672,0.00053197,-0 .00002115,-0.00011821,0.00020028,-0.00028983,-0.00011025,-0.00002466,- 0.00012801,-0.00005541,0.00019205,0.00017588,0.00002264,-0.00000811,0. 00002719,-0.00001076,0.00000705,-0.00001287,0.00001460,-0.00000752,0.0 0001216,-0.00000551,-0.00048023,0.00099269,0.00012690,-0.00062885,0.00 159661,0.00147664,-0.00120024,0.00077798,0.00049044,0.00214851,-0.0017 1446,0.00056397,-0.00047882,0.00012727,0.00026679,0.00012039,-0.000074 03,-0.00004025,0.00007110,-0.00060645,-0.00019534,-0.00002689,0.000337 15,0.00023734,-0.00008650,0.00036029,-0.00003255,0.00003412,-0.0001867 5,-0.00007058,-0.00001106,0.00003257,-0.00000909,-0.00000459,0.0000202 9,0.00000113,-0.00000446,0.00001014,0.00002137,0.00632068,-0.01524897, 0.01163447,-0.00224674,0.00264341,-0.00129471,0.00028743,-0.00067240,0 .00049650,-0.00023897,-0.00046804,-0.00017606,-0.00034351,-0.00088280, -0.00232360,-0.00052384,0.00231745,0.00356436,0.00025088,-0.00012994,- 0.00024016,-0.00001335,0.00001406,0.00010737,0.00043520,0.00010872,-0. 00044260,0.00031124,0.00002771,0.00077066,0.00633852,-0.00230995,-0.00 958054,0.00066895,0.00016753,-0.00026602,-0.00014446,0.00014944,0.0001 4815,0.00033935,0.00033104,-0.00017173,-0.00003432,-0.00010611,-0.0000 1116,0.00027691,0.00048889,0.00003035,-0.00017539,-0.00024764,-0.00015 653,-0.13945741,-0.04203022,0.11813694,0.32355279,0.00001900,0.0000031 1,0.00000104,0.00004839,-0.00002218,-0.00002273,0.00000502,-0.00001736 ,0.00000886,0.00000399,-0.00001222,-0.00000027,-0.00000598,0.00000310, -0.00000172,0.00000116,0.00000076,0.00000409,-0.00000354,0.00000160,-0 .00000128,-0.00000062,-0.00000190,0.00000091,0.00000289,-0.00000030,-0 .00000201,-0.00003090,0.00002202,0.00002061,-0.00005526,0.00002502,-0. 00000285,-0.00000745,0.00002215,-0.00001100,0.00000257,-0.00000780,0.0 0000452,-0.00000569,0.00001544,-0.00000249,0.00000245,-0.00000313,0.00 000104,0.00001598,-0.00001961,-0.00001234,-0.00000905,0.00001122,0.000 00117,-0.00001523,0.00001519,0.00000701,0.00000633,-0.00000987,-0.0000 0231,0.00000292,0.00000375,0.00000101,0.00000008,-0.00000218,-0.000002 82,-0.00000096,-0.00000129,0.00000140,0.00002484,-0.00002555,0.0000237 9,0.00008181,-0.00009229,0.00007406,-0.00003919,-0.00007697,-0.0000213 7,0.00001148,-0.00002562,-0.00001662,0.00003981,-0.00002553,-0.0000070 6,0.00002501,-0.00000855,-0.00000844,-0.00000330,0.00001295,0.00000834 ,-0.00000179,-0.00000526,-0.00000737,0.00000108,0.00000082,-0.00000235 ,-0.00000365,0.00000172,-0.00001763,-0.00003162,0.00008239,-0.00000658 ,-0.00012476,0.00022349,0.00000106,0.00005075,0.00009358,0.00001965,-0 .00003461,-0.00003693,-0.00000197,-0.00001981,0.00004612,0.00001846,0. 00000169,-0.00001401,-0.00000032,0.00008002,-0.00004721,-0.00008155,-0 .00005721,0.00005417,0.00004879,-0.00005398,0.00001458,0.00003387,0.00 001666,-0.00002164,-0.00000413,0.00001053,0.00000583,-0.00000624,-0.00 000809,0.00000760,0.00000063,0.00000659,-0.00000130,0.00001393,-0.0000 6101,-0.00005866,0.00024940,0.00050861,-0.00096556,-0.00031679,0.00035 648,-0.00041429,-0.00067758,0.00036591,-0.00001432,-0.00004286,-0.0000 2722,-0.00023651,-0.00006959,-0.00005400,-0.00010734,-0.00005992,0.000 20807,0.00022350,-0.00002490,0.00002065,0.00002620,-0.00000694,0.00001 338,-0.00000708,0.00000721,0.00000872,0.00000789,-0.00004741,-0.000056 78,0.00075940,0.00013917,0.00075894,0.00208605,0.00098647,-0.00069965, 0.00096439,0.00030887,0.00157874,-0.00171815,0.00093214,-0.00025636,0. 00013816,0.00016487,0.00001833,-0.00007482,-0.00001352,-0.00007134,-0. 00032199,-0.00016155,0.00007277,0.00016232,0.00013988,0.00006348,0.000 17911,0.00000378,-0.00002810,-0.00005118,0.00000214,-0.00001325,0.0000 2283,-0.00001142,0.00000085,0.00000497,-0.00000231,-0.00001334,0.00000 621,0.00001473,-0.00770820,0.00594814,-0.00867180,-0.00012755,0.004461 69,0.00069405,-0.00059914,-0.00027684,0.00058243,-0.00096433,-0.000739 27,0.00038120,-0.00035466,0.00024280,-0.00135515,0.00040719,-0.0009679 4,-0.00344540,0.00023970,-0.00020298,-0.00021843,0.00016215,0.00011058 ,0.00023033,0.00050632,0.00007830,-0.00032533,-0.00102889,-0.00023549, -0.00027389,0.00612461,-0.00184769,-0.01539769,-0.00043819,-0.00109691 ,-0.00052562,-0.00011129,0.00031892,0.00024186,0.00034914,-0.00012041, -0.00080029,-0.00004295,-0.00008251,0.00005306,0.00078373,0.00055568,- 0.00016641,-0.00028955,-0.00027544,-0.00015751,-0.05783829,-0.09361750 ,0.03694978,0.27451088,0.35277971,-0.00010562,-0.00000687,0.00001118,- 0.00020127,0.00001496,0.00005876,-0.00001149,0.00001399,-0.00003364,-0 .00001147,-0.00001352,-0.00001355,0.00002253,0.00000860,0.00001169,-0. 00000648,-0.00000135,-0.00000690,0.00001236,0.00000092,0.00000671,0.00 000234,0.00000037,-0.00000013,0.00000216,-0.00000101,-0.00000676,0.000 15004,-0.00003049,-0.00005051,0.00023592,-0.00000190,0.00004814,0.0000 4392,-0.00002569,0.00003638,-0.00002463,0.00001214,-0.00001326,0.00002 183,0.00001707,0.00002618,-0.00000956,-0.00000929,-0.00001180,-0.00008 875,0.00002664,-0.00004215,0.00007466,-0.00001558,0.00004725,0.0000659 3,-0.00003525,0.00000101,-0.00005143,0.00002488,-0.00000501,-0.0000007 7,-0.00000554,0.00000052,-0.00000453,-0.00000021,0.00000686,-0.0000001 6,-0.00000139,0.00000109,-0.00008669,-0.00000349,0.00003642,-0.0004813 8,0.00007149,-0.00036545,-0.00004711,0.00000743,-0.00000417,-0.0001063 5,0.00005046,0.00004128,-0.00012502,0.00003430,-0.00005767,-0.00005983 ,0.00001329,0.00000264,0.00004011,-0.00002133,0.00000380,0.00000427,-0 .00000042,0.00002824,0.00001339,-0.00000118,0.00000241,0.00001443,-0.0 0000656,0.00002669,0.00023589,0.00006781,0.00006828,0.00061277,-0.0003 0600,0.00017840,0.00014467,-0.00005129,0.00004109,-0.00011211,0.000077 31,-0.00004700,0.00012633,-0.00005147,-0.00005078,-0.00004387,-0.00000 079,0.00000456,-0.00012008,-0.00013183,-0.00005963,0.00006849,0.000085 01,0.00008814,0.00010040,0.00007264,0.00001261,-0.00003748,-0.00007890 ,-0.00007316,-0.00000454,0.00000477,0.00000652,0.00001921,0.00000324,0 .00000303,-0.00001247,0.00000640,-0.00000294,-0.00031069,0.00044205,-0 .00090630,-0.00298378,0.00067927,0.00108529,-0.00010088,-0.00010866,-0 .00031366,-0.00036292,0.00008706,0.00018277,-0.00029670,0.00019362,0.0 0004270,-0.00000936,0.00004886,-0.00000119,-0.00010134,-0.00012629,0.0 0008770,0.00012154,-0.00002472,0.00001180,0.00008225,0.00000286,0.0000 2561,0.00001817,-0.00006342,0.00003048,0.00147153,-0.00129124,0.000395 17,0.00302052,-0.00087579,0.00075432,0.00063666,-0.00047259,0.00076816 ,-0.00111234,0.00115302,-0.00138608,0.00043308,-0.00006914,-0.00003870 ,-0.00025102,0.00004525,0.00000546,-0.00027426,0.00062764,-0.00026310, 0.00019887,-0.00031621,0.00003713,0.00022620,-0.00051714,0.00030397,-0 .00008097,0.00025050,0.00007603,0.00000114,-0.00003341,0.00000178,0.00 000792,-0.00002767,-0.00000507,-0.00001075,0.00000142,-0.00000307,0.03 121833,0.00653163,-0.03573271,-0.00189413,0.00400325,-0.00495839,0.001 11166,0.00048785,-0.00000233,0.00226885,0.00248063,0.00070302,-0.00906 688,-0.00294200,-0.00508754,-0.00019998,-0.00107601,-0.00137735,0.0001 3293,-0.00020461,-0.00009559,0.00010291,0.00011781,0.00018192,0.000454 47,-0.00023880,-0.00007365,0.00159080,-0.00078721,0.00017386,0.0012201 5,-0.00767103,-0.00406159,-0.00132112,-0.00151152,0.00176005,0.0002938 8,0.00012310,-0.00021283,-0.00059680,-0.00102199,0.00047388,0.00005786 ,0.00043754,0.00006016,0.00109582,-0.00235737,-0.00138032,-0.00047245, 0.00033803,-0.00017914,0.07898932,-0.00234080,-0.25173688,-0.06067133, 0.08639507,0.38906143,0.00013601,0.00001474,-0.00000821,0.00027696,-0. 00004596,-0.00010929,0.00002204,-0.00002189,0.00002934,0.00002080,0.00 000534,0.00000184,-0.00003456,-0.00000942,-0.00000872,0.00000829,0.000 00417,0.00001300,-0.00001460,0.00000070,-0.00000554,-0.00000451,-0.000 00212,0.00000121,0.00000203,-0.00000024,0.00000586,-0.00019547,0.00006 410,0.00009993,-0.00030916,0.00002958,-0.00002798,-0.00005959,0.000035 62,-0.00003341,0.00003012,-0.00001642,0.00001246,-0.00003128,-0.000005 17,-0.00001501,0.00000927,0.00000712,0.00000738,0.00008448,-0.00005866 ,-0.00002733,-0.00005857,0.00002577,-0.00000676,-0.00007501,0.00005156 ,0.00002626,0.00004272,-0.00002358,-0.00001228,0.00000604,0.00000960,- 0.00000188,0.00000666,-0.00000398,-0.00001693,-0.00000366,-0.00000007, 0.00000755,0.00014513,0.00000278,-0.00005957,0.00062155,-0.00016182,0. 00038651,-0.00002288,-0.00013864,-0.00003974,0.00012366,-0.00007194,-0 .00010042,0.00017301,-0.00006803,0.00003498,0.00009593,-0.00002384,-0. 00001035,-0.00003639,0.00004122,0.00001569,-0.00000285,-0.00001051,-0. 00003448,-0.00002194,0.00000067,-0.00000176,-0.00002619,-0.00000611,-0 .00003785,-0.00031839,0.00001258,-0.00001044,-0.00082276,0.00062543,-0 .00003584,-0.00004571,0.00018360,0.00002751,0.00003931,-0.00011936,0.0 0001110,-0.00016470,0.00011289,0.00010935,0.00004852,-0.00001413,-0.00 001175,0.00028096,0.00007211,-0.00012329,-0.00017433,-0.00001014,0.000 03096,-0.00020820,-0.00007919,0.00007516,0.00007145,0.00006575,0.00004 067,0.00001477,-0.00000005,-0.00000606,-0.00002761,0.00000658,-0.00000 157,0.00001951,0.00000138,0.00002257,0.00000572,-0.00007242,0.00039107 ,0.00180469,-0.00213612,-0.00085121,0.00116004,-0.00037462,-0.00307472 ,0.00110825,-0.00006739,-0.00009986,0.00025949,-0.00062653,-0.00023333 ,-0.00010760,-0.00028039,-0.00012229,0.00033455,0.00039616,0.00013356, 0.00005359,0.00006189,-0.00003516,0.00006438,-0.00003711,0.00005528,-0 .00007063,0.00001112,0.00007953,-0.00041234,0.00168401,0.00055630,0.00 024325,0.00778291,0.00757842,-0.00395079,0.00254432,0.00156688,0.00512 092,-0.00370723,0.00152198,-0.00095958,0.00025099,0.00071037,0.0001097 3,-0.00014427,-0.00010141,0.00000647,-0.00099554,-0.00050689,0.0000501 3,0.00055151,0.00050943,-0.00004123,0.00052221,0.00005552,0.00001888,- 0.00025210,-0.00010053,-0.00002436,0.00005391,-0.00001685,-0.00000495, 0.00002829,-0.00000034,-0.00001691,0.00002526,0.00004328,0.00196828,-0 .02084226,-0.00556679,-0.00332834,0.00492133,-0.00101561,-0.00041530,- 0.00005810,0.00046402,0.00078053,0.00044796,0.00023279,-0.00879870,-0. 00144449,-0.00467540,0.00028361,0.00080243,0.00242112,0.00034463,-0.00 029432,-0.00021268,0.00017958,0.00026603,0.00040300,0.00095047,-0.0000 3510,-0.00043340,-0.00006198,0.00016392,0.00044967,0.00226916,-0.00764 177,-0.00596492,0.00026890,-0.00163580,0.00003951,-0.00013631,0.000416 42,0.00029609,0.00046976,-0.00007572,-0.00047686,-0.00005382,-0.000004 61,0.00002109,0.00142123,-0.00035547,-0.00078756,-0.00068919,-0.000380 25,-0.00050478,-0.35958271,-0.32926012,-0.06391327,-0.04770958,-0.0544 0995,0.02032154,0.40395422,0.00000060,0.00000299,0.00000471,0.00001541 ,-0.00003396,-0.00001786,0.00000538,-0.00002447,0.00000408,0.00000349, -0.00002547,-0.00000314,-0.00000273,0.00000789,0.,-0.00000005,0.000000 70,0.00000479,-0.00000222,0.00000318,-0.00000055,-0.00000031,-0.000003 01,0.00000168,0.00000578,-0.00000075,-0.00000571,-0.00000616,0.0000267 7,0.00001771,-0.00001385,0.00003974,0.00000953,0.00000030,0.00002884,- 0.00000752,-0.00000265,-0.00000890,0.00000361,-0.00000353,0.00003173,0 .00000255,0.00000190,-0.00000830,-0.00000111,0.00000464,-0.00002450,-0 .00002829,0.00000339,0.00001431,0.00001207,-0.00000841,0.00001544,0.00 001082,-0.00000260,-0.00001062,-0.00000415,0.00000434,0.00000468,0.000 00211,-0.00000146,-0.00000331,-0.00000184,-0.00000130,-0.00000247,0.00 000193,0.00000377,-0.00004647,0.00005627,-0.00006403,-0.00011377,-0.00 002767,-0.00006778,-0.00010422,-0.00002709,-0.00001849,-0.00002547,-0. 00001188,0.00002425,-0.00002856,-0.00002563,0.00001206,-0.00000834,-0. 00001212,0.00000849,0.00001028,0.00001154,-0.00000243,-0.00000763,-0.0 0000129,0.00000746,0.,-0.00000422,0.00000171,0.00000212,-0.00001518,0. 00004492,0.00015555,0.00001145,0.00004838,0.00021367,0.00005803,0.0001 1573,0.00011632,0.00003885,-0.00008198,-0.00002672,-0.00001651,0.00000 963,0.00005520,0.00001096,-0.00001003,-0.00002242,0.00000073,0.0000882 4,-0.00013993,-0.00015973,-0.00007077,0.00013196,0.00011689,-0.0000539 2,0.00005861,0.00005890,0.00001447,-0.00007621,-0.00003370,0.00001936, 0.00001337,-0.00001048,-0.00000766,0.00001697,0.00000235,0.00000792,-0 .00000138,0.00002513,-0.00024477,0.00013809,-0.00011270,-0.00189283,-0 .00115452,0.00032127,0.00036638,-0.00115498,-0.00078885,0.00040636,0.0 0012847,0.00000907,-0.00018557,-0.00026659,-0.00004830,-0.00007266,-0. 00010174,-0.00007290,0.00037680,0.00040047,-0.00009767,0.00010837,0.00 000983,0.00000192,0.00005083,0.00000123,0.00001702,0.00016451,0.000019 26,-0.00017643,0.00092459,0.00025691,0.00020934,0.00514539,-0.00119821 ,-0.00136025,-0.00067940,0.00158892,0.00055703,0.00162844,-0.00296190, 0.00058403,-0.00015298,0.00020371,0.00016899,-0.00008213,-0.00010210,- 0.00000496,-0.00016731,-0.00016322,-0.00026634,0.00014605,0.00008848,0 .00017699,0.00016224,0.00003375,0.00010659,-0.00006185,0.00001375,0.00 002834,-0.00001321,0.00001471,-0.00001422,0.00000265,-0.00000509,-0.00 000492,-0.00001899,0.00000635,0.00001637,-0.02316468,-0.00834639,-0.01 044844,-0.00250805,0.00556465,-0.00087022,-0.00010996,0.00011890,0.000 60545,-0.00038004,0.00031510,0.00053148,-0.00394684,0.00011330,0.00201 561,-0.00022807,-0.00185790,-0.00383962,0.00026070,-0.00023783,-0.0002 2425,0.00011361,0.00011839,0.00024345,0.00088543,-0.00021202,-0.000936 93,0.00009249,-0.00023161,0.00036346,-0.00157989,-0.00946015,-0.004915 47,-0.00018779,-0.00180863,0.00013501,-0.00004628,0.00045573,0.0002447 4,0.00020176,-0.00038465,-0.00057204,-0.00001441,0.00008667,0.00008232 ,0.00110963,-0.00020029,-0.00067685,-0.00050122,-0.00013668,-0.0001720 1,-0.33031031,-0.45402005,-0.08713151,-0.04691338,-0.02763497,0.025676 09,0.40305977,0.49422733,-0.00001293,0.00000222,0.00000472,-0.00001618 ,-0.00001488,-0.00001018,0.00000285,-0.00000426,-0.00001033,0.00000178 ,-0.00001089,-0.00000899,-0.00000005,0.00000285,0.00000417,-0.00000084 ,0.00000105,0.00000163,0.00000186,0.00000137,0.00000206,-0.00000041,-0 .00000109,0.00000074,0.00000326,-0.00000093,-0.00000314,0.00001690,0.0 0001083,0.00001168,0.00002724,0.00001622,0.00002314,0.00000409,0.00000 263,0.00000952,-0.00000414,-0.00000023,-0.00000299,0.00000082,0.000014 43,0.00001236,-0.00000232,-0.00000447,-0.00000531,-0.00002226,-0.00001 094,-0.00004444,0.00002552,0.00000222,0.00003074,0.00001060,0.00000076 ,0.00001366,-0.00001660,0.00000557,-0.00000916,0.00000241,0.00000090,- 0.00000041,-0.00000038,-0.00000217,-0.00000274,-0.00000174,-0.00000107 ,0.00000423,0.00000122,-0.00000576,0.00000477,-0.00008590,-0.00003794, -0.00010270,-0.00004573,-0.00006301,-0.00001957,-0.00002302,0.00000008 ,-0.00001558,-0.00000792,-0.00000779,-0.00002737,-0.00000127,-0.000000 48,-0.00000345,0.00001293,0.00000266,0.00000952,0.00000145,-0.00000480 ,0.00000476,0.00000042,-0.00000068,0.00000027,-0.00000011,-0.00000822, 0.00000169,0.00003598,0.00007463,0.00004919,0.00009671,0.00005397,0.00 012785,0.00008834,0.00005489,0.00004129,-0.00006628,-0.00000159,-0.000 02640,0.00001687,0.00001979,0.00001302,-0.00001014,-0.00000969,-0.0000 0200,0.00005830,-0.00008766,-0.00013487,-0.00004289,0.00008243,0.00010 602,-0.00003274,0.00002485,0.00005747,0.00000988,-0.00004267,-0.000048 38,0.00000598,0.00000552,0.00000074,0.00000011,0.00000859,0.00000301,0 .00000155,0.00000540,0.00001357,-0.00026534,0.00028934,-0.00056331,-0. 00273484,0.00012206,0.00048039,0.00061257,-0.00002834,-0.00233119,0.00 025840,-0.00007958,0.00021108,-0.00007347,-0.00014654,-0.00010523,-0.0 0007645,-0.00011220,-0.00005686,0.00005710,-0.00011404,0.00012119,0.00 016229,0.00000399,-0.00000664,0.00009540,-0.00002824,0.00005437,0.0000 7780,0.00003932,0.00017120,0.00121081,-0.00048726,0.00043159,0.0039098 9,-0.00227888,-0.00043466,-0.00155884,0.00089514,0.00208583,0.00281243 ,-0.00145003,-0.00106081,-0.00015084,0.00008030,0.00034971,-0.00015942 ,-0.00003275,-0.00003583,-0.00017975,0.00002192,-0.00029923,0.00013980 ,0.00000772,0.00019976,0.00015441,-0.00013630,0.00020231,-0.00004802,0 .00005854,0.00001973,-0.00000863,0.00000010,-0.00000664,0.00000260,-0. 00000768,-0.00000534,-0.00001227,0.00000839,0.00001301,-0.01465028,-0. 02036665,0.00780821,-0.00284362,0.00385592,-0.00247624,0.00018698,0.00 028777,0.00000317,-0.00003582,0.00058991,0.00132271,-0.00217461,0.0006 4738,0.00003284,0.00027008,0.00031389,0.00071206,0.00015440,-0.0001629 8,-0.00009873,0.00004638,0.00004449,0.00012061,0.00022812,-0.00058855, 0.00040629,0.00064620,-0.00019396,0.00020813,-0.00424067,-0.01060392,- 0.00215562,-0.00033003,-0.00177581,0.00096494,0.00007573,0.00032551,0. 00005559,-0.00012011,-0.00064164,-0.00005255,-0.00000024,0.00021095,0. 00006357,0.00078264,-0.00061278,-0.00063299,-0.00042030,0.00009663,-0. 00013807,-0.06125395,-0.08187810,-0.12048945,0.03306539,0.03873994,0.0 2416288,0.04026114,0.07639143,0.09869316,-0.00004375,-0.00000393,0.000 00403,-0.00008173,0.00000719,0.00002948,-0.00000607,0.00000098,-0.0000 0770,-0.00000595,-0.00000687,-0.00000194,0.00001026,0.00000472,0.00000 307,-0.00000253,-0.00000118,-0.00000291,0.00000406,0.00000042,0.000001 88,0.00000128,0.00000001,-0.00000008,0.00000079,-0.00000009,-0.0000032 3,0.00006086,-0.00001350,-0.00002699,0.00009020,0.00000215,0.00001129, 0.00001953,-0.00000429,0.00000861,-0.00001065,0.00000301,-0.00000316,0 .00000940,0.00000833,0.00000564,-0.00000290,-0.00000392,-0.00000282,-0 .00002991,0.00001327,-0.00000111,0.00002270,-0.00000523,0.00000795,0.0 0002446,-0.00001373,-0.00000525,-0.00001613,0.00000616,0.00000208,-0.0 0000066,-0.00000199,0.00000097,-0.00000237,0.00000021,0.00000442,0.000 00050,-0.00000063,-0.00000146,-0.00003739,-0.00001267,0.00003192,-0.00 018003,0.00001026,-0.00010190,-0.00001974,0.00000193,-0.00000213,-0.00 004230,0.00001586,0.00002653,-0.00004551,0.00001099,-0.00002093,-0.000 01829,0.00000321,-0.00000133,0.00001279,-0.00000689,0.00000088,0.00000 064,0.00000023,0.00000907,0.00000800,0.00000051,-0.00000002,0.00000710 ,0.00000193,0.00000358,0.00009724,0.00004129,0.00000458,0.00023106,-0. 00008108,0.00003106,0.00005665,-0.00001344,0.00000641,-0.00004450,0.00 002555,-0.00000930,0.00005315,-0.00001836,-0.00002917,-0.00001841,-0.0 0000170,0.00000413,-0.00005896,-0.00004590,0.00000215,0.00003211,0.000 02642,0.00001194,0.00004764,0.00003226,-0.00000809,-0.00001723,-0.0000 2815,-0.00001537,-0.00000091,0.00000228,-0.00000001,0.00000597,0.00000 052,0.00000082,-0.00000362,-0.00000024,-0.00000177,-0.00009198,0.00005 074,-0.00008597,-0.00065426,0.00010012,0.00016845,-0.00008810,-0.00010 484,0.00014930,-0.00010819,0.00001595,0.00005489,-0.00012577,0.0000431 8,0.00002928,-0.00001559,0.00001914,0.00000286,0.00000310,0.00001551,- 0.00002220,0.00001686,-0.00000319,0.00000341,0.00000402,0.00000530,-0. 00000377,0.00004387,0.00000458,-0.00004268,0.00029253,-0.00021784,-0.0 0000658,0.00063280,0.00005309,-0.00015409,0.00029343,0.00003701,-0.000 08701,-0.00029117,-0.00001818,-0.00008266,0.00013786,-0.00000052,-0.00 006769,-0.00006104,0.00000300,0.00001722,-0.00007255,0.00019693,0.0000 4154,0.00004901,-0.00012008,-0.00007273,0.00007762,-0.00012324,0.00001 799,-0.00003244,0.00008727,0.00004291,0.00000086,-0.00000875,0.0000007 6,0.00000316,-0.00001001,-0.00000150,-0.00000344,-0.00000239,-0.000005 96,-0.00050195,0.00099791,0.00220560,0.00087971,0.00254329,0.00273534, -0.00056789,0.00045766,-0.00001302,0.00023796,0.00014591,0.00009824,-0 .00096727,-0.00067311,0.00000851,0.00002135,-0.00027735,-0.00094180,-0 .00007430,0.00000159,0.00005419,0.00003970,0.00000708,0.00002132,-0.00 002306,0.00001431,-0.00001297,-0.00109754,0.00057471,-0.00033721,-0.00 281354,-0.00057803,-0.00331037,-0.00118566,-0.00069006,-0.00006411,0.0 0010482,-0.00004320,0.00000038,-0.00010055,-0.00028976,-0.00033443,0.0 0001314,0.00002765,0.00002603,0.00022516,-0.00022666,-0.00028493,-0.00 007382,0.00003885,0.00000898,-0.02733917,-0.02691621,-0.00868590,-0.14 974717,-0.16181294,-0.06521726,0.00351302,-0.00177265,0.00609375,0.179 33959,0.00000785,-0.00000020,-0.00000232,0.00000799,0.00000889,0.00000 105,-0.00000044,0.00000808,-0.00000033,0.00000010,0.00000916,0.0000016 9,-0.00000080,-0.00000344,-0.00000067,0.00000048,-0.00000016,-0.000000 91,-0.00000001,-0.00000098,-0.00000025,-0.00000015,0.00000103,-0.00000 047,-0.00000173,0.00000023,0.00000220,-0.00000872,-0.00000636,-0.00000 099,-0.00000906,-0.00001318,-0.00000458,-0.00000372,-0.00000904,0.0000 0107,0.00000291,0.00000278,-0.00000078,-0.00000082,-0.00001150,-0.0000 0207,0.00000010,0.00000332,0.00000103,0.00000424,0.00000572,0.00000949 ,-0.00000531,-0.00000393,-0.00000535,-0.00000197,-0.00000272,-0.000002 50,0.00000369,0.00000234,0.00000079,-0.00000132,-0.00000119,-0.0000008 5,0.00000084,0.00000114,-0.00000009,0.00000033,0.00000098,-0.00000037, 0.00000170,0.00001494,-0.00002050,0.00003105,0.00004063,0.00001437,0.0 0002856,0.00004091,0.00001136,0.00001002,0.00000638,-0.00000076,-0.000 00087,0.00000805,0.00001191,-0.00000347,0.00000224,0.00000379,-0.00000 424,-0.00000363,-0.00000462,0.00000052,0.00000261,-0.00000025,-0.00000 332,-0.00000058,0.00000090,-0.00000044,-0.00000001,0.00000599,-0.00002 107,-0.00005468,-0.00000374,-0.00002894,-0.00006192,-0.00002193,-0.000 04955,-0.00004483,-0.00001480,0.00003505,0.00001008,0.00000671,-0.0000 1025,-0.00001687,0.00000081,0.00000651,0.00000812,-0.00000111,-0.00001 736,0.00004261,0.00004458,0.00001539,-0.00003847,-0.00003444,0.0000089 9,-0.00001959,-0.00001602,-0.00000180,0.00002273,0.00001190,-0.0000040 9,-0.00000357,0.00000211,0.00000093,-0.00000383,-0.00000071,-0.0000011 0,-0.00000020,-0.00000579,0.00004517,0.00001318,-0.00007294,-0.0000840 2,0.00025244,0.00008496,-0.00006551,0.00006969,0.00025465,-0.00009141, 0.00003331,-0.00000869,0.00003954,0.00006981,0.00004115,0.00002348,0.0 0005265,0.00003865,-0.00002860,-0.00003556,-0.00001060,-0.00001365,-0. 00001319,0.00000180,-0.00001014,0.00000495,-0.00000338,-0.00000473,-0. 00000011,-0.00000514,-0.00002971,-0.00027086,-0.00007354,-0.00006448,- 0.00043339,-0.00007046,0.00019404,-0.00021413,-0.00023619,-0.00050065, 0.00031129,0.00005449,0.00005854,-0.00005516,-0.00004453,0.00001013,0. 00002943,-0.00000089,0.00007682,0.00011541,0.00009699,-0.00006411,-0.0 0005556,-0.00006449,-0.00006254,-0.00005315,-0.00002302,0.00002596,0.0 0000420,-0.00001542,0.00000908,-0.00001129,0.00000793,-0.00000184,-0.0 0000085,0.00000225,0.00000943,-0.00000178,-0.00000738,0.00413803,0.006 02200,-0.00243857,0.00382797,-0.00449056,-0.00325620,0.00030625,0.0000 5106,-0.00029132,0.00102145,0.00067195,-0.00039638,-0.00158340,-0.0015 1608,0.00010485,-0.00015706,-0.00051677,0.00061475,-0.00018795,0.00010 062,0.00015726,-0.00001163,0.00000535,-0.00008860,-0.00037685,-0.00002 865,0.00016128,0.00040122,0.00014012,-0.00021738,-0.00267139,-0.004303 60,0.00524892,-0.00031693,0.00102581,0.00086312,-0.00021266,-0.0002732 3,-0.00027269,-0.00027429,0.00004954,0.00065359,-0.00001033,0.00003600 ,-0.00004705,-0.00034463,-0.00063993,0.00002411,0.00015920,0.00014964, 0.00003358,-0.02030761,-0.02308425,0.00667628,-0.17200842,-0.23819689, -0.10585729,0.00065919,0.00753205,-0.00137703,0.18849234,0.25751242,0. 00002795,0.00000062,-0.00000451,0.00004784,0.00000449,-0.00000835,0.00 000145,0.00000042,0.00000971,0.00000183,0.00000889,0.00000622,-0.00000 483,-0.00000372,-0.00000395,0.00000174,-0.00000004,0.00000062,-0.00000 311,-0.00000093,-0.00000217,-0.00000038,0.00000059,-0.00000033,-0.0000 0204,0.00000054,0.00000291,-0.00003834,0.00000063,0.00000619,-0.000057 98,-0.00000972,-0.00001797,-0.00001140,0.00000199,-0.00001011,0.000007 22,-0.00000160,0.00000358,-0.00000489,-0.00001139,-0.00000964,0.000002 65,0.00000432,0.00000428,0.00002670,-0.00000003,0.00002598,-0.00002499 ,0.00000086,-0.00002119,-0.00001750,0.00000605,-0.00000547,0.00001688, -0.00000576,0.00000427,-0.00000122,0.00000034,-0.00000038,0.00000135,0 .00000125,-0.00000050,0.00000071,0.00000108,-0.00000169,0.00001644,0.0 0000931,-0.00001814,0.00012786,0.00001154,0.00010453,0.00003780,0.0000 3670,0.00001334,0.00003101,-0.00000736,-0.00000382,0.00002687,-0.00000 057,0.00002478,0.00000920,-0.00000062,0.00000241,-0.00001403,0.0000010 1,-0.00000613,-0.00000102,0.00000314,-0.00000700,-0.00000433,0.0000001 2,-0.00000026,-0.00000205,0.00000296,-0.00000266,-0.00006405,-0.000056 76,-0.00002751,-0.00015619,0.00000556,-0.00007530,-0.00007987,-0.00002 628,-0.00002905,0.00006012,-0.00001155,0.00002258,-0.00003399,-0.00000 275,0.00000609,0.00001441,0.00000601,-0.00000068,0.00000328,0.00006370 ,0.00005976,0.00000272,-0.00005076,-0.00005418,-0.00000887,-0.00002848 ,-0.00002170,0.00000524,0.00003359,0.00002790,-0.00000249,-0.00000371, -0.00000055,-0.00000354,-0.00000413,-0.00000109,0.00000185,-0.00000259 ,-0.00000447,0.00014301,-0.00013787,0.00022322,0.00068994,0.00022148,- 0.00015345,-0.00013847,0.00018427,0.00048018,-0.00004652,-0.00002007,- 0.00003973,0.00011381,0.00003971,0.00003515,0.00003024,0.00004359,0.00 004608,-0.00004730,-0.00004044,-0.00003256,-0.00005031,-0.00000722,-0. 00000138,-0.00004213,0.00000306,-0.00001555,-0.00001360,0.00002492,-0. 00001358,-0.00048612,0.00005430,-0.00025340,-0.00130415,-0.00060750,-0 .00051937,0.00020078,-0.00023276,-0.00045170,-0.00043533,0.00036302,0. 00007719,-0.00002739,-0.00003482,-0.00007774,0.00008130,0.00001820,0.0 0000876,0.00017141,-0.00005892,0.00026235,-0.00013860,0.00001896,-0.00 012967,-0.00012045,0.00011204,-0.00015518,0.00004631,-0.00006888,-0.00 002589,0.00000964,-0.00000135,0.00000754,-0.00000417,0.00000687,0.0000 0348,0.00001305,-0.00000403,-0.00000988,0.00682408,0.00806733,-0.00875 483,0.00353487,-0.01000454,0.00424764,-0.00089560,0.00077236,-0.000974 12,0.00076893,-0.00004219,-0.00081908,0.00069461,-0.00064454,0.0012839 2,0.00001821,-0.00059444,-0.00034030,-0.00047881,0.00034075,0.00047243 ,-0.00006445,-0.00003602,-0.00022486,-0.00054590,0.00000468,0.00020992 ,-0.00122609,0.00080496,-0.00061566,-0.00591138,0.00442894,0.00361011, 0.00097415,0.00211292,-0.00109512,-0.00003279,-0.00038214,-0.00013062, -0.00002357,0.00045693,0.00034296,0.00003325,-0.00010065,-0.00006180,- 0.00076488,0.00004334,0.00040001,0.00034323,0.00006954,0.00012572,0.01 384238,0.02537224,0.02446977,-0.09412863,-0.13449485,-0.11252547,0.010 36938,0.00419789,-0.00801878,0.06808806,0.09977398,0.09914695\\0.00000 466,-0.00000286,0.00000126,0.00000355,-0.00000067,-0.00000356,-0.00000 082,-0.00000089,0.00000251,-0.00000120,0.00000056,0.00000420,-0.000000 62,0.00000046,0.00000088,-0.00000221,0.00000283,-0.00000105,0.00000014 ,0.00000074,0.00000042,-0.00000013,0.00000055,0.00000016,-0.00000082,0 .00000095,-0.00000042,-0.00000667,0.00000303,0.00000365,0.00000192,0.0 0000017,0.00000334,0.00000777,0.00000227,0.00000068,-0.00000599,0.0000 0045,0.00000044,-0.00000070,0.00000118,-0.00000252,0.00000020,0.000000 70,0.00000104,0.00000947,0.00000789,0.00000061,-0.00000806,-0.00001407 ,0.00000292,-0.00000097,0.00000080,0.00000126,0.00000230,0.00000683,-0 .00000017,-0.00000006,-0.00000156,0.00000131,-0.00000010,-0.00000305,0 .00000027,0.00000097,-0.00000063,0.00000048,0.00000616,-0.00000098,-0. 00000489,-0.00000170,0.00001297,-0.00000250,0.00000690,-0.00000318,0.0 0000018,-0.00000177,0.00000587,0.00000315,-0.00000750,-0.00000024,0.00 000097,-0.00000043,0.00000129,0.00000247,-0.00000005,-0.00000019,-0.00 000042,0.00000080,-0.00000046,-0.00000060,0.00000100,-0.00000038,-0.00 000056,0.00000082,-0.00000144,0.00000096,-0.00000399,-0.00000385,0.000 00312,0.00000343,-0.00000386,0.00000182,-0.00000066,-0.00000426,0.0000 0180,-0.00000185,0.00000094,0.00000160,0.00000188,-0.00000278,-0.00000 102,0.00000095,-0.00000036,0.00000118,0.00000283,0.00000070,-0.0000081 1,-0.00000323,0.00000313,0.00000126,0.00000088,-0.00000050,0.00000274, -0.00000015,-0.00000007,-0.00000162,-0.00000090,0.00000137,-0.00000189 ,-0.00000018,0.00000143,-0.00000141,-0.00000070,0.00000166,-0.00000106 ,-0.00000395,-0.00000890,-0.00000026,0.00000670,-0.00000882,-0.0000079 7,0.00000271,0.00000542,0.00000151,-0.00000474,0.00000121,0.00000645,- 0.00000118,-0.00000164,0.00000071,-0.00000200,0.00000291,-0.00000135,0 .00000005,-0.00000014,-0.00000231,-0.00000052,0.00000051,-0.00000064,0 .00000161,0.00000108,-0.00000079,-0.00000075,-0.00000024,-0.00000137,- 0.00000490,0.00001007,0.00000235,-0.00000910,-0.00000565,-0.00000398,0 .00000024,-0.00000237,-0.00000381,-0.00000245,0.00000197,-0.00000042,- 0.00000177,0.00000320,-0.00000812,0.00000036,-0.00000112,-0.00000014,- 0.00000181,0.00000263,0.00001985,0.00000184,-0.00000744,-0.00001436,0. 00000047,0.00000185,-0.00000220,-0.00000443,0.00000885,0.00000337,0.00 000200,-0.00000269,0.00000215,0.00000190,-0.00000171,0.00000138,0.0000 0004,-0.00000207,0.00000101,-0.00000207,-0.00000600,-0.00000833,-0.000 00288,-0.00001170,-0.00000769,0.00000859,0.00000536,0.00000934,-0.0000 0939,-0.00000464,0.00000550,0.00000675,0.00000078,0.00000470,0.0000001 1,0.00000173,-0.00000016,0.,0.00000166,-0.00000196,-0.00000022,0.00000 057,-0.00000132,-0.00000023,-0.00000139,-0.00000390,0.00000067,0.00000 223,0.00000010,0.00000603,0.00000662,0.00000520,-0.00000638,0.00000436 ,0.00000130,0.00000664,-0.00000216,0.00000188,0.00000210,-0.00000494,- 0.00001227,-0.00000465,-0.00000116,0.00000538,0.00000779,-0.00000246,0 .00000151,0.00000096,-0.00000050,-0.00000183,-0.00000345,0.00000347,0. 00000338,0.00000231,0.00000037,-0.00000348,0.00000416,-0.00000016,-0.0 0000183,-0.00000237,-0.00000143,-0.00000145\\\@ WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 15 hours 15 minutes 52.5 seconds. File lengths (MBytes): RWF= 7082 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 29 18:37:16 2014.