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_Geom9-213031/Gau-37573.inp -scrdir=/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9-213031/ Entering Link 1 = /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe PID= 37574. 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_Geom9-213031.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 17:36:22 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 t0492.dat, no previous checkpoint file, 21/03/2014 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 -7.33673 0.16845 0.92683 6 -5.54719 -0.06674 -0.61607 6 -6.34056 0.72263 -1.67086 6 -7.84781 0.43576 -1.49883 6 -8.23701 0.25331 -0.0703 1 -6.00428 0.41196 -2.70044 1 -8.42065 1.31418 -1.92129 1 -9.31487 0.20705 0.15105 1 -5.59893 -1.17699 -0.79089 8 -5.97205 0.22952 0.73241 8 -4.23566 0.44427 -0.59073 8 -6.09873 2.10907 -1.60636 1 -6.15417 2.36953 -0.67692 8 -8.12066 -0.72269 -2.27456 1 -9.0515 -0.93973 -2.1404 6 -7.75582 0.07271 2.34764 8 -7.0217 -0.54055 3.3183 8 -8.83042 0.50895 2.76777 6 -5.75568 -1.10767 2.99545 1 -5.01338 -0.29482 2.78984 1 -5.48328 -1.67425 3.92224 1 -5.84046 -1.79403 2.11866 6 -2.24446 -0.96349 -0.76412 6 -0.92514 1.03003 -0.77774 6 -1.85654 1.71776 0.24336 6 -2.57042 0.65753 1.09827 6 -3.29372 -0.33063 0.16076 1 -1.49302 -1.52499 -0.12626 1 -2.61246 2.33388 -0.32332 1 -1.8224 0.10175 1.7321 1 -3.81315 -1.12861 0.75744 1 -0.51622 1.75424 -1.54064 8 -1.54591 0.01424 -1.53529 8 0.11124 0.40902 -0.02678 8 -1.13947 2.64076 1.0253 1 -0.52125 2.13831 1.57341 8 -3.47087 1.23226 2.01425 1 -4.17798 1.6514 1.50095 6 -2.8599 -1.94775 -1.72914 8 -2.06075 -2.25654 -2.78458 8 -3.95026 -2.51396 -1.61399 6 -2.58315 -3.19571 -3.73008 1 -2.76692 -4.17586 -3.22832 1 -3.53129 -2.8044 -4.17037 1 -1.77293 -3.26972 -4.49661 6 2.46945 0.59571 -0.58096 6 3.46756 -0.93086 0.92151 6 2.7744 -2.00686 0.05391 6 1.31638 -1.62938 -0.28063 6 1.15852 -0.178 -0.79616 1 3.23617 0.21603 -1.3221 1 2.77571 -2.9714 0.63678 1 0.93714 -2.34472 -1.06623 1 0.90366 -0.18071 -1.89099 1 3.3905 -1.14372 2.02261 8 2.93144 0.36901 0.75335 8 4.80143 -0.79549 0.45814 8 3.4426 -2.17777 -1.17938 1 4.30483 -2.57469 -0.97902 8 0.50253 -1.87272 0.84867 1 0.64433 -1.14905 1.47481 6 2.34125 2.08399 -0.77573 8 3.24951 2.79921 -0.05126 8 1.57827 2.68024 -1.53599 6 3.16655 4.22536 -0.1502 1 3.39028 4.54284 -1.19677 1 2.14673 4.56905 0.14701 1 3.94654 4.58134 0.56728 6 7.05916 -1.35995 0.95027 6 7.22705 0.49671 -0.56851 6 6.537 1.51308 0.36685 6 6.12966 0.85409 1.69421 6 5.80312 -0.6343 1.46461 1 7.7028 -1.66682 1.82652 1 5.62347 1.92519 -0.14879 1 6.98052 0.932 2.43202 1 5.47158 -1.09966 2.43279 1 6.51032 0.05322 -1.31317 8 7.90178 -0.53581 0.16087 8 8.28342 1.0656 -1.28352 1 8.95795 1.34494 -0.64385 8 7.44716 2.55372 0.68008 1 7.50166 3.11927 -0.10154 8 5.05678 1.51505 2.31632 1 4.35259 1.64297 1.66011 6 6.69135 -2.60503 0.16336 8 7.33012 -2.87243 -1.00378 8 5.8401 -3.43759 0.48297 1 7.99108 -2.1838 -1.19219 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 17:36:22 2014, MaxMem= 1048576000 cpu: 2.0 (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) 1.3461 estimate D2E/DX2 ! ! R2 R(1,10) 1.3798 estimate D2E/DX2 ! ! R3 R(1,16) 1.4844 estimate D2E/DX2 ! ! R4 R(2,3) 1.5379 estimate D2E/DX2 ! ! R5 R(2,9) 1.1251 estimate D2E/DX2 ! ! R6 R(2,10) 1.4445 estimate D2E/DX2 ! ! R7 R(2,11) 1.4078 estimate D2E/DX2 ! ! R8 R(3,4) 1.5439 estimate D2E/DX2 ! ! R9 R(3,6) 1.1268 estimate D2E/DX2 ! ! R10 R(3,12) 1.4089 estimate D2E/DX2 ! ! R11 R(4,5) 1.4918 estimate D2E/DX2 ! ! R12 R(4,7) 1.1306 estimate D2E/DX2 ! ! R13 R(4,14) 1.4206 estimate D2E/DX2 ! ! R14 R(5,8) 1.1013 estimate D2E/DX2 ! ! R15 R(11,27) 1.4326 estimate D2E/DX2 ! ! R16 R(12,13) 0.9668 estimate D2E/DX2 ! ! R17 R(14,15) 0.9652 estimate D2E/DX2 ! ! R18 R(16,17) 1.3628 estimate D2E/DX2 ! ! R19 R(16,18) 1.2335 estimate D2E/DX2 ! ! R20 R(17,19) 1.4243 estimate D2E/DX2 ! ! R21 R(19,20) 1.1198 estimate D2E/DX2 ! ! R22 R(19,21) 1.1199 estimate D2E/DX2 ! ! R23 R(19,22) 1.1167 estimate D2E/DX2 ! ! R24 R(23,27) 1.5352 estimate D2E/DX2 ! ! R25 R(23,28) 1.1344 estimate D2E/DX2 ! ! R26 R(23,33) 1.4278 estimate D2E/DX2 ! ! R27 R(23,39) 1.5096 estimate D2E/DX2 ! ! R28 R(24,25) 1.5437 estimate D2E/DX2 ! ! R29 R(24,32) 1.1286 estimate D2E/DX2 ! ! R30 R(24,33) 1.4111 estimate D2E/DX2 ! ! R31 R(24,34) 1.4226 estimate D2E/DX2 ! ! R32 R(25,26) 1.5377 estimate D2E/DX2 ! ! R33 R(25,29) 1.1279 estimate D2E/DX2 ! ! R34 R(25,35) 1.4063 estimate D2E/DX2 ! ! R35 R(26,27) 1.5423 estimate D2E/DX2 ! ! R36 R(26,30) 1.127 estimate D2E/DX2 ! ! R37 R(26,37) 1.4072 estimate D2E/DX2 ! ! R38 R(27,31) 1.1237 estimate D2E/DX2 ! ! R39 R(34,50) 1.426 estimate D2E/DX2 ! ! R40 R(35,36) 0.967 estimate D2E/DX2 ! ! R41 R(37,38) 0.9691 estimate D2E/DX2 ! ! R42 R(39,40) 1.3594 estimate D2E/DX2 ! ! R43 R(39,41) 1.234 estimate D2E/DX2 ! ! R44 R(40,42) 1.4314 estimate D2E/DX2 ! ! R45 R(42,43) 1.1163 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) 1.5374 estimate D2E/DX2 ! ! R49 R(46,51) 1.132 estimate D2E/DX2 ! ! R50 R(46,56) 1.4301 estimate D2E/DX2 ! ! R51 R(46,62) 1.5064 estimate D2E/DX2 ! ! R52 R(47,48) 1.5463 estimate D2E/DX2 ! ! R53 R(47,55) 1.1241 estimate D2E/DX2 ! ! R54 R(47,56) 1.4161 estimate D2E/DX2 ! ! R55 R(47,57) 1.4185 estimate D2E/DX2 ! ! R56 R(48,49) 1.5428 estimate D2E/DX2 ! ! R57 R(48,52) 1.127 estimate D2E/DX2 ! ! R58 R(48,58) 1.4131 estimate D2E/DX2 ! ! R59 R(49,50) 1.5483 estimate D2E/DX2 ! ! R60 R(49,53) 1.1281 estimate D2E/DX2 ! ! R61 R(49,60) 1.4131 estimate D2E/DX2 ! ! R62 R(50,54) 1.1241 estimate D2E/DX2 ! ! R63 R(57,73) 1.4291 estimate D2E/DX2 ! ! R64 R(58,59) 0.9701 estimate D2E/DX2 ! ! R65 R(60,61) 0.9674 estimate D2E/DX2 ! ! R66 R(62,63) 1.3643 estimate D2E/DX2 ! ! R67 R(62,64) 1.2311 estimate D2E/DX2 ! ! R68 R(63,65) 1.432 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) 1.118 estimate D2E/DX2 ! ! R72 R(69,73) 1.5391 estimate D2E/DX2 ! ! R73 R(69,74) 1.1297 estimate D2E/DX2 ! ! R74 R(69,79) 1.4186 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) 1.433 estimate D2E/DX2 ! ! R79 R(70,80) 1.3967 estimate D2E/DX2 ! ! R80 R(71,72) 1.5369 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) 1.541 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) 1.2329 estimate D2E/DX2 ! ! R92 R(87,89) 0.9729 estimate D2E/DX2 ! ! A1 A(5,1,10) 123.6634 estimate D2E/DX2 ! ! A2 A(5,1,16) 121.6187 estimate D2E/DX2 ! ! A3 A(10,1,16) 114.6415 estimate D2E/DX2 ! ! A4 A(3,2,9) 112.0983 estimate D2E/DX2 ! ! A5 A(3,2,10) 112.5361 estimate D2E/DX2 ! ! A6 A(3,2,11) 107.8567 estimate D2E/DX2 ! ! A7 A(9,2,10) 109.5062 estimate D2E/DX2 ! ! A8 A(9,2,11) 113.8172 estimate D2E/DX2 ! ! A9 A(10,2,11) 100.5307 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.3802 estimate D2E/DX2 ! ! A11 A(2,3,6) 109.3427 estimate D2E/DX2 ! ! A12 A(2,3,12) 112.6533 estimate D2E/DX2 ! ! A13 A(4,3,6) 109.9955 estimate D2E/DX2 ! ! A14 A(4,3,12) 110.2016 estimate D2E/DX2 ! ! A15 A(6,3,12) 105.1849 estimate D2E/DX2 ! ! A16 A(3,4,5) 112.5889 estimate D2E/DX2 ! ! A17 A(3,4,7) 107.9771 estimate D2E/DX2 ! ! A18 A(3,4,14) 106.1509 estimate D2E/DX2 ! ! A19 A(5,4,7) 108.7025 estimate D2E/DX2 ! ! A20 A(5,4,14) 111.904 estimate D2E/DX2 ! ! A21 A(7,4,14) 109.4033 estimate D2E/DX2 ! ! A22 A(1,5,4) 122.8586 estimate D2E/DX2 ! ! A23 A(1,5,8) 120.201 estimate D2E/DX2 ! ! A24 A(4,5,8) 116.9313 estimate D2E/DX2 ! ! A25 A(1,10,2) 114.415 estimate D2E/DX2 ! ! A26 A(2,11,27) 115.1907 estimate D2E/DX2 ! ! A27 A(3,12,13) 107.4148 estimate D2E/DX2 ! ! A28 A(4,14,15) 107.019 estimate D2E/DX2 ! ! A29 A(1,16,17) 123.9645 estimate D2E/DX2 ! ! A30 A(1,16,18) 123.3081 estimate D2E/DX2 ! ! A31 A(17,16,18) 112.6956 estimate D2E/DX2 ! ! A32 A(16,17,19) 119.7723 estimate D2E/DX2 ! ! A33 A(17,19,20) 109.9862 estimate D2E/DX2 ! ! A34 A(17,19,21) 103.3012 estimate D2E/DX2 ! ! A35 A(17,19,22) 110.8069 estimate D2E/DX2 ! ! A36 A(20,19,21) 110.9743 estimate D2E/DX2 ! ! A37 A(20,19,22) 110.6279 estimate D2E/DX2 ! ! A38 A(21,19,22) 110.9339 estimate D2E/DX2 ! ! A39 A(27,23,28) 108.5446 estimate D2E/DX2 ! ! A40 A(27,23,33) 112.1779 estimate D2E/DX2 ! ! A41 A(27,23,39) 112.0404 estimate D2E/DX2 ! ! A42 A(28,23,33) 108.5764 estimate D2E/DX2 ! ! A43 A(28,23,39) 107.8658 estimate D2E/DX2 ! ! A44 A(33,23,39) 107.4977 estimate D2E/DX2 ! ! A45 A(25,24,32) 112.3247 estimate D2E/DX2 ! ! A46 A(25,24,33) 114.2289 estimate D2E/DX2 ! ! A47 A(25,24,34) 106.5507 estimate D2E/DX2 ! ! A48 A(32,24,33) 104.9765 estimate D2E/DX2 ! ! A49 A(32,24,34) 111.9014 estimate D2E/DX2 ! ! A50 A(33,24,34) 106.8376 estimate D2E/DX2 ! ! A51 A(24,25,26) 109.918 estimate D2E/DX2 ! ! A52 A(24,25,29) 108.3849 estimate D2E/DX2 ! ! A53 A(24,25,35) 110.6429 estimate D2E/DX2 ! ! A54 A(26,25,29) 110.1707 estimate D2E/DX2 ! ! A55 A(26,25,35) 112.3419 estimate D2E/DX2 ! ! A56 A(29,25,35) 105.2231 estimate D2E/DX2 ! ! A57 A(25,26,27) 108.756 estimate D2E/DX2 ! ! A58 A(25,26,30) 110.1542 estimate D2E/DX2 ! ! A59 A(25,26,37) 112.1703 estimate D2E/DX2 ! ! A60 A(27,26,30) 109.7049 estimate D2E/DX2 ! ! A61 A(27,26,37) 110.9333 estimate D2E/DX2 ! ! A62 A(30,26,37) 105.0727 estimate D2E/DX2 ! ! A63 A(11,27,23) 110.8746 estimate D2E/DX2 ! ! A64 A(11,27,26) 106.2993 estimate D2E/DX2 ! ! A65 A(11,27,31) 111.0221 estimate D2E/DX2 ! ! A66 A(23,27,26) 108.0475 estimate D2E/DX2 ! ! A67 A(23,27,31) 110.0661 estimate D2E/DX2 ! ! A68 A(26,27,31) 110.4277 estimate D2E/DX2 ! ! A69 A(23,33,24) 114.7223 estimate D2E/DX2 ! ! A70 A(24,34,50) 115.4644 estimate D2E/DX2 ! ! A71 A(25,35,36) 107.4657 estimate D2E/DX2 ! ! A72 A(26,37,38) 107.3837 estimate D2E/DX2 ! ! A73 A(23,39,40) 113.8769 estimate D2E/DX2 ! ! A74 A(23,39,41) 126.8526 estimate D2E/DX2 ! ! A75 A(40,39,41) 119.1871 estimate D2E/DX2 ! ! A76 A(39,40,42) 116.5736 estimate D2E/DX2 ! ! A77 A(40,42,43) 109.8316 estimate D2E/DX2 ! ! A78 A(40,42,44) 109.9093 estimate D2E/DX2 ! ! A79 A(40,42,45) 103.4075 estimate D2E/DX2 ! ! A80 A(43,42,44) 110.1973 estimate D2E/DX2 ! ! A81 A(43,42,45) 111.6792 estimate D2E/DX2 ! ! A82 A(44,42,45) 111.6174 estimate D2E/DX2 ! ! A83 A(50,46,51) 108.4888 estimate D2E/DX2 ! ! A84 A(50,46,56) 109.044 estimate D2E/DX2 ! ! A85 A(50,46,62) 113.9878 estimate D2E/DX2 ! ! A86 A(51,46,56) 109.8102 estimate D2E/DX2 ! ! A87 A(51,46,62) 107.7198 estimate D2E/DX2 ! ! A88 A(56,46,62) 107.7423 estimate D2E/DX2 ! ! A89 A(48,47,55) 112.7741 estimate D2E/DX2 ! ! A90 A(48,47,56) 113.7282 estimate D2E/DX2 ! ! A91 A(48,47,57) 107.7368 estimate D2E/DX2 ! ! A92 A(55,47,56) 105.3182 estimate D2E/DX2 ! ! A93 A(55,47,57) 113.7342 estimate D2E/DX2 ! ! A94 A(56,47,57) 103.2738 estimate D2E/DX2 ! ! A95 A(47,48,49) 112.0277 estimate D2E/DX2 ! ! A96 A(47,48,52) 107.7495 estimate D2E/DX2 ! ! A97 A(47,48,58) 111.2166 estimate D2E/DX2 ! ! A98 A(49,48,52) 108.8235 estimate D2E/DX2 ! ! A99 A(49,48,58) 106.692 estimate D2E/DX2 ! ! A100 A(52,48,58) 110.3244 estimate D2E/DX2 ! ! A101 A(48,49,50) 113.4477 estimate D2E/DX2 ! ! A102 A(48,49,53) 108.2733 estimate D2E/DX2 ! ! A103 A(48,49,60) 109.1992 estimate D2E/DX2 ! ! A104 A(50,49,53) 109.163 estimate D2E/DX2 ! ! A105 A(50,49,60) 111.6414 estimate D2E/DX2 ! ! A106 A(53,49,60) 104.6975 estimate D2E/DX2 ! ! A107 A(34,50,46) 110.0937 estimate D2E/DX2 ! ! A108 A(34,50,49) 106.3276 estimate D2E/DX2 ! ! A109 A(34,50,54) 111.0987 estimate D2E/DX2 ! ! A110 A(46,50,49) 109.7688 estimate D2E/DX2 ! ! A111 A(46,50,54) 109.3224 estimate D2E/DX2 ! ! A112 A(49,50,54) 110.1914 estimate D2E/DX2 ! ! A113 A(46,56,47) 112.2475 estimate D2E/DX2 ! ! A114 A(47,57,73) 116.0908 estimate D2E/DX2 ! ! A115 A(48,58,59) 106.8288 estimate D2E/DX2 ! ! A116 A(49,60,61) 107.6991 estimate D2E/DX2 ! ! A117 A(46,62,63) 113.1167 estimate D2E/DX2 ! ! A118 A(46,62,64) 127.6668 estimate D2E/DX2 ! ! A119 A(63,62,64) 119.1178 estimate D2E/DX2 ! ! A120 A(62,63,65) 116.5413 estimate D2E/DX2 ! ! A121 A(63,65,66) 109.6578 estimate D2E/DX2 ! ! A122 A(63,65,67) 109.9447 estimate D2E/DX2 ! ! A123 A(63,65,68) 103.4355 estimate D2E/DX2 ! ! A124 A(66,65,67) 110.1878 estimate D2E/DX2 ! ! A125 A(66,65,68) 111.7947 estimate D2E/DX2 ! ! A126 A(67,65,68) 111.6187 estimate D2E/DX2 ! ! A127 A(73,69,74) 109.5008 estimate D2E/DX2 ! ! A128 A(73,69,79) 113.3787 estimate D2E/DX2 ! ! A129 A(73,69,86) 111.2343 estimate D2E/DX2 ! ! A130 A(74,69,79) 104.5376 estimate D2E/DX2 ! ! A131 A(74,69,86) 108.5 estimate D2E/DX2 ! ! A132 A(79,69,86) 109.3863 estimate D2E/DX2 ! ! A133 A(71,70,78) 112.0773 estimate D2E/DX2 ! ! A134 A(71,70,79) 112.1101 estimate D2E/DX2 ! ! A135 A(71,70,80) 112.335 estimate D2E/DX2 ! ! A136 A(78,70,79) 110.6686 estimate D2E/DX2 ! ! A137 A(78,70,80) 107.677 estimate D2E/DX2 ! ! A138 A(79,70,80) 101.4156 estimate D2E/DX2 ! ! A139 A(70,71,72) 111.0631 estimate D2E/DX2 ! ! A140 A(70,71,75) 109.0127 estimate D2E/DX2 ! ! A141 A(70,71,82) 109.2771 estimate D2E/DX2 ! ! A142 A(72,71,75) 109.6996 estimate D2E/DX2 ! ! A143 A(72,71,82) 107.1042 estimate D2E/DX2 ! ! A144 A(75,71,82) 110.6766 estimate D2E/DX2 ! ! A145 A(71,72,73) 109.9763 estimate D2E/DX2 ! ! A146 A(71,72,76) 109.5788 estimate D2E/DX2 ! ! A147 A(71,72,84) 112.5193 estimate D2E/DX2 ! ! A148 A(73,72,76) 108.8898 estimate D2E/DX2 ! ! A149 A(73,72,84) 111.0055 estimate D2E/DX2 ! ! A150 A(76,72,84) 104.692 estimate D2E/DX2 ! ! A151 A(57,73,69) 106.4684 estimate D2E/DX2 ! ! A152 A(57,73,72) 111.2471 estimate D2E/DX2 ! ! A153 A(57,73,77) 110.6781 estimate D2E/DX2 ! ! A154 A(69,73,72) 109.4053 estimate D2E/DX2 ! ! A155 A(69,73,77) 109.4706 estimate D2E/DX2 ! ! A156 A(72,73,77) 109.5113 estimate D2E/DX2 ! ! A157 A(69,79,70) 114.9718 estimate D2E/DX2 ! ! A158 A(70,80,81) 107.7847 estimate D2E/DX2 ! ! A159 A(71,82,83) 106.6866 estimate D2E/DX2 ! ! A160 A(72,84,85) 108.4482 estimate D2E/DX2 ! ! A161 A(69,86,87) 119.5607 estimate D2E/DX2 ! ! A162 A(69,86,88) 125.9267 estimate D2E/DX2 ! ! A163 A(87,86,88) 114.5125 estimate D2E/DX2 ! ! A164 A(86,87,89) 110.2944 estimate D2E/DX2 ! ! D1 D(10,1,5,4) -0.5594 estimate D2E/DX2 ! ! D2 D(10,1,5,8) -179.4312 estimate D2E/DX2 ! ! D3 D(16,1,5,4) 176.0883 estimate D2E/DX2 ! ! D4 D(16,1,5,8) -2.7834 estimate D2E/DX2 ! ! D5 D(5,1,10,2) -20.2618 estimate D2E/DX2 ! ! D6 D(16,1,10,2) 162.8786 estimate D2E/DX2 ! ! D7 D(5,1,16,17) 151.9603 estimate D2E/DX2 ! ! D8 D(5,1,16,18) -25.8365 estimate D2E/DX2 ! ! D9 D(10,1,16,17) -31.109 estimate D2E/DX2 ! ! D10 D(10,1,16,18) 151.0942 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 67.4092 estimate D2E/DX2 ! ! D12 D(9,2,3,6) -53.0983 estimate D2E/DX2 ! ! D13 D(9,2,3,12) -169.6699 estimate D2E/DX2 ! ! D14 D(10,2,3,4) -56.5537 estimate D2E/DX2 ! ! D15 D(10,2,3,6) -177.0613 estimate D2E/DX2 ! ! D16 D(10,2,3,12) 66.3671 estimate D2E/DX2 ! ! D17 D(11,2,3,4) -166.5261 estimate D2E/DX2 ! ! D18 D(11,2,3,6) 72.9663 estimate D2E/DX2 ! ! D19 D(11,2,3,12) -43.6053 estimate D2E/DX2 ! ! D20 D(3,2,10,1) 49.2242 estimate D2E/DX2 ! ! D21 D(9,2,10,1) -76.1624 estimate D2E/DX2 ! ! D22 D(11,2,10,1) 163.7318 estimate D2E/DX2 ! ! D23 D(3,2,11,27) -169.2066 estimate D2E/DX2 ! ! D24 D(9,2,11,27) -44.1607 estimate D2E/DX2 ! ! D25 D(10,2,11,27) 72.7949 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 35.1173 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 155.1251 estimate D2E/DX2 ! ! D28 D(2,3,4,14) -87.6435 estimate D2E/DX2 ! ! D29 D(6,3,4,5) 155.2258 estimate D2E/DX2 ! ! D30 D(6,3,4,7) -84.7665 estimate D2E/DX2 ! ! D31 D(6,3,4,14) 32.4649 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -89.2494 estimate D2E/DX2 ! ! D33 D(12,3,4,7) 30.7583 estimate D2E/DX2 ! ! D34 D(12,3,4,14) 147.9897 estimate D2E/DX2 ! ! D35 D(2,3,12,13) -46.4444 estimate D2E/DX2 ! ! D36 D(4,3,12,13) 76.0159 estimate D2E/DX2 ! ! D37 D(6,3,12,13) -165.4677 estimate D2E/DX2 ! ! D38 D(3,4,5,1) -8.4865 estimate D2E/DX2 ! ! D39 D(3,4,5,8) 170.4198 estimate D2E/DX2 ! ! D40 D(7,4,5,1) -128.0743 estimate D2E/DX2 ! ! D41 D(7,4,5,8) 50.832 estimate D2E/DX2 ! ! D42 D(14,4,5,1) 110.9857 estimate D2E/DX2 ! ! D43 D(14,4,5,8) -70.1081 estimate D2E/DX2 ! ! D44 D(3,4,14,15) 177.1976 estimate D2E/DX2 ! ! D45 D(5,4,14,15) 54.0049 estimate D2E/DX2 ! ! D46 D(7,4,14,15) -66.5281 estimate D2E/DX2 ! ! D47 D(2,11,27,23) 112.576 estimate D2E/DX2 ! ! D48 D(2,11,27,26) -130.2326 estimate D2E/DX2 ! ! D49 D(2,11,27,31) -10.104 estimate D2E/DX2 ! ! D50 D(1,16,17,19) 1.5902 estimate D2E/DX2 ! ! D51 D(18,16,17,19) 179.5945 estimate D2E/DX2 ! ! D52 D(16,17,19,20) 70.6665 estimate D2E/DX2 ! ! D53 D(16,17,19,21) -170.8197 estimate D2E/DX2 ! ! D54 D(16,17,19,22) -51.965 estimate D2E/DX2 ! ! D55 D(28,23,27,11) 177.3446 estimate D2E/DX2 ! ! D56 D(28,23,27,26) 61.2296 estimate D2E/DX2 ! ! D57 D(28,23,27,31) -59.4228 estimate D2E/DX2 ! ! D58 D(33,23,27,11) 57.3703 estimate D2E/DX2 ! ! D59 D(33,23,27,26) -58.7446 estimate D2E/DX2 ! ! D60 D(33,23,27,31) -179.3971 estimate D2E/DX2 ! ! D61 D(39,23,27,11) -63.6486 estimate D2E/DX2 ! ! D62 D(39,23,27,26) -179.7635 estimate D2E/DX2 ! ! D63 D(39,23,27,31) 59.584 estimate D2E/DX2 ! ! D64 D(27,23,33,24) 55.4211 estimate D2E/DX2 ! ! D65 D(28,23,33,24) -64.5346 estimate D2E/DX2 ! ! D66 D(39,23,33,24) 179.0226 estimate D2E/DX2 ! ! D67 D(27,23,39,40) 163.1682 estimate D2E/DX2 ! ! D68 D(27,23,39,41) -20.2086 estimate D2E/DX2 ! ! D69 D(28,23,39,40) -77.4257 estimate D2E/DX2 ! ! D70 D(28,23,39,41) 99.1975 estimate D2E/DX2 ! ! D71 D(33,23,39,40) 39.4827 estimate D2E/DX2 ! ! D72 D(33,23,39,41) -143.8941 estimate D2E/DX2 ! ! D73 D(32,24,25,26) 170.2132 estimate D2E/DX2 ! ! D74 D(32,24,25,29) 49.7547 estimate D2E/DX2 ! ! D75 D(32,24,25,35) -65.1365 estimate D2E/DX2 ! ! D76 D(33,24,25,26) 50.7975 estimate D2E/DX2 ! ! D77 D(33,24,25,29) -69.661 estimate D2E/DX2 ! ! D78 D(33,24,25,35) 175.4478 estimate D2E/DX2 ! ! D79 D(34,24,25,26) -66.9196 estimate D2E/DX2 ! ! D80 D(34,24,25,29) 172.6219 estimate D2E/DX2 ! ! D81 D(34,24,25,35) 57.7307 estimate D2E/DX2 ! ! D82 D(25,24,33,23) -51.2033 estimate D2E/DX2 ! ! D83 D(32,24,33,23) -174.6788 estimate D2E/DX2 ! ! D84 D(34,24,33,23) 66.3494 estimate D2E/DX2 ! ! D85 D(25,24,34,50) -174.1436 estimate D2E/DX2 ! ! D86 D(32,24,34,50) -51.0115 estimate D2E/DX2 ! ! D87 D(33,24,34,50) 63.3609 estimate D2E/DX2 ! ! D88 D(24,25,26,27) -54.7268 estimate D2E/DX2 ! ! D89 D(24,25,26,30) 65.5342 estimate D2E/DX2 ! ! D90 D(24,25,26,37) -177.807 estimate D2E/DX2 ! ! D91 D(29,25,26,27) 64.6461 estimate D2E/DX2 ! ! D92 D(29,25,26,30) -175.0929 estimate D2E/DX2 ! ! D93 D(29,25,26,37) -58.4341 estimate D2E/DX2 ! ! D94 D(35,25,26,27) -178.391 estimate D2E/DX2 ! ! D95 D(35,25,26,30) -58.13 estimate D2E/DX2 ! ! D96 D(35,25,26,37) 58.5288 estimate D2E/DX2 ! ! D97 D(24,25,35,36) -67.048 estimate D2E/DX2 ! ! D98 D(26,25,35,36) 56.2109 estimate D2E/DX2 ! ! D99 D(29,25,35,36) 176.092 estimate D2E/DX2 ! ! D100 D(25,26,27,11) -60.3526 estimate D2E/DX2 ! ! D101 D(25,26,27,23) 58.7078 estimate D2E/DX2 ! ! D102 D(25,26,27,31) 179.1342 estimate D2E/DX2 ! ! D103 D(30,26,27,11) 179.1087 estimate D2E/DX2 ! ! D104 D(30,26,27,23) -61.8309 estimate D2E/DX2 ! ! D105 D(30,26,27,31) 58.5955 estimate D2E/DX2 ! ! D106 D(37,26,27,11) 63.4672 estimate D2E/DX2 ! ! D107 D(37,26,27,23) -177.4724 estimate D2E/DX2 ! ! D108 D(37,26,27,31) -57.0461 estimate D2E/DX2 ! ! D109 D(25,26,37,38) 65.4869 estimate D2E/DX2 ! ! D110 D(27,26,37,38) -56.358 estimate D2E/DX2 ! ! D111 D(30,26,37,38) -174.84 estimate D2E/DX2 ! ! D112 D(24,34,50,46) 112.7368 estimate D2E/DX2 ! ! D113 D(24,34,50,49) -128.4179 estimate D2E/DX2 ! ! D114 D(24,34,50,54) -8.5147 estimate D2E/DX2 ! ! D115 D(23,39,40,42) 179.4292 estimate D2E/DX2 ! ! D116 D(41,39,40,42) 2.5239 estimate D2E/DX2 ! ! D117 D(39,40,42,43) -61.7614 estimate D2E/DX2 ! ! D118 D(39,40,42,44) 59.636 estimate D2E/DX2 ! ! D119 D(39,40,42,45) 178.9198 estimate D2E/DX2 ! ! D120 D(51,46,50,34) -171.0767 estimate D2E/DX2 ! ! D121 D(51,46,50,49) 72.2068 estimate D2E/DX2 ! ! D122 D(51,46,50,54) -48.7696 estimate D2E/DX2 ! ! D123 D(56,46,50,34) 69.3548 estimate D2E/DX2 ! ! D124 D(56,46,50,49) -47.3617 estimate D2E/DX2 ! ! D125 D(56,46,50,54) -168.3381 estimate D2E/DX2 ! ! D126 D(62,46,50,34) -51.0732 estimate D2E/DX2 ! ! D127 D(62,46,50,49) -167.7897 estimate D2E/DX2 ! ! D128 D(62,46,50,54) 71.2339 estimate D2E/DX2 ! ! D129 D(50,46,56,47) 73.6663 estimate D2E/DX2 ! ! D130 D(51,46,56,47) -45.0796 estimate D2E/DX2 ! ! D131 D(62,46,56,47) -162.1392 estimate D2E/DX2 ! ! D132 D(50,46,62,63) 152.6338 estimate D2E/DX2 ! ! D133 D(50,46,62,64) -31.0494 estimate D2E/DX2 ! ! D134 D(51,46,62,63) -86.931 estimate D2E/DX2 ! ! D135 D(51,46,62,64) 89.3858 estimate D2E/DX2 ! ! D136 D(56,46,62,63) 31.4794 estimate D2E/DX2 ! ! D137 D(56,46,62,64) -152.2038 estimate D2E/DX2 ! ! D138 D(55,47,48,49) 93.2706 estimate D2E/DX2 ! ! D139 D(55,47,48,52) -26.3967 estimate D2E/DX2 ! ! D140 D(55,47,48,58) -147.4258 estimate D2E/DX2 ! ! D141 D(56,47,48,49) -26.565 estimate D2E/DX2 ! ! D142 D(56,47,48,52) -146.2323 estimate D2E/DX2 ! ! D143 D(56,47,48,58) 92.7386 estimate D2E/DX2 ! ! D144 D(57,47,48,49) -140.3881 estimate D2E/DX2 ! ! D145 D(57,47,48,52) 99.9446 estimate D2E/DX2 ! ! D146 D(57,47,48,58) -21.0846 estimate D2E/DX2 ! ! D147 D(48,47,56,46) -33.032 estimate D2E/DX2 ! ! D148 D(55,47,56,46) -157.0061 estimate D2E/DX2 ! ! D149 D(57,47,56,46) 83.4301 estimate D2E/DX2 ! ! D150 D(48,47,57,73) -139.8527 estimate D2E/DX2 ! ! D151 D(55,47,57,73) -14.0782 estimate D2E/DX2 ! ! D152 D(56,47,57,73) 99.5146 estimate D2E/DX2 ! ! D153 D(47,48,49,50) 48.0041 estimate D2E/DX2 ! ! D154 D(47,48,49,53) 169.3379 estimate D2E/DX2 ! ! D155 D(47,48,49,60) -77.2146 estimate D2E/DX2 ! ! D156 D(52,48,49,50) 167.0403 estimate D2E/DX2 ! ! D157 D(52,48,49,53) -71.6259 estimate D2E/DX2 ! ! D158 D(52,48,49,60) 41.8216 estimate D2E/DX2 ! ! D159 D(58,48,49,50) -73.9261 estimate D2E/DX2 ! ! D160 D(58,48,49,53) 47.4077 estimate D2E/DX2 ! ! D161 D(58,48,49,60) 160.8552 estimate D2E/DX2 ! ! D162 D(47,48,58,59) 67.9925 estimate D2E/DX2 ! ! D163 D(49,48,58,59) -169.5664 estimate D2E/DX2 ! ! D164 D(52,48,58,59) -51.5141 estimate D2E/DX2 ! ! D165 D(48,49,50,34) -130.0016 estimate D2E/DX2 ! ! D166 D(48,49,50,46) -10.9433 estimate D2E/DX2 ! ! D167 D(48,49,50,54) 109.5077 estimate D2E/DX2 ! ! D168 D(53,49,50,34) 109.1647 estimate D2E/DX2 ! ! D169 D(53,49,50,46) -131.7769 estimate D2E/DX2 ! ! D170 D(53,49,50,54) -11.3259 estimate D2E/DX2 ! ! D171 D(60,49,50,34) -6.1031 estimate D2E/DX2 ! ! D172 D(60,49,50,46) 112.9553 estimate D2E/DX2 ! ! D173 D(60,49,50,54) -126.5937 estimate D2E/DX2 ! ! D174 D(48,49,60,61) 77.4286 estimate D2E/DX2 ! ! D175 D(50,49,60,61) -48.8321 estimate D2E/DX2 ! ! D176 D(53,49,60,61) -166.8124 estimate D2E/DX2 ! ! D177 D(47,57,73,69) 145.1612 estimate D2E/DX2 ! ! D178 D(47,57,73,72) -95.7167 estimate D2E/DX2 ! ! D179 D(47,57,73,77) 26.2738 estimate D2E/DX2 ! ! D180 D(46,62,63,65) -178.1529 estimate D2E/DX2 ! ! D181 D(64,62,63,65) 5.184 estimate D2E/DX2 ! ! D182 D(62,63,65,66) -64.2779 estimate D2E/DX2 ! ! D183 D(62,63,65,67) 57.0184 estimate D2E/DX2 ! ! D184 D(62,63,65,68) 176.3361 estimate D2E/DX2 ! ! D185 D(74,69,73,57) -155.1585 estimate D2E/DX2 ! ! D186 D(74,69,73,72) 84.5243 estimate D2E/DX2 ! ! D187 D(74,69,73,77) -35.4841 estimate D2E/DX2 ! ! D188 D(79,69,73,57) 88.5334 estimate D2E/DX2 ! ! D189 D(79,69,73,72) -31.7839 estimate D2E/DX2 ! ! D190 D(79,69,73,77) -151.7923 estimate D2E/DX2 ! ! D191 D(86,69,73,57) -35.2421 estimate D2E/DX2 ! ! D192 D(86,69,73,72) -155.5593 estimate D2E/DX2 ! ! D193 D(86,69,73,77) 84.4323 estimate D2E/DX2 ! ! D194 D(73,69,79,70) -29.8889 estimate D2E/DX2 ! ! D195 D(74,69,79,70) -149.0856 estimate D2E/DX2 ! ! D196 D(86,69,79,70) 94.8901 estimate D2E/DX2 ! ! D197 D(73,69,86,87) 136.2576 estimate D2E/DX2 ! ! D198 D(73,69,86,88) -43.8583 estimate D2E/DX2 ! ! D199 D(74,69,86,87) -103.2342 estimate D2E/DX2 ! ! D200 D(74,69,86,88) 76.65 estimate D2E/DX2 ! ! D201 D(79,69,86,87) 10.2404 estimate D2E/DX2 ! ! D202 D(79,69,86,88) -169.8754 estimate D2E/DX2 ! ! D203 D(78,70,71,72) 96.5587 estimate D2E/DX2 ! ! D204 D(78,70,71,75) -24.4236 estimate D2E/DX2 ! ! D205 D(78,70,71,82) -145.4988 estimate D2E/DX2 ! ! D206 D(79,70,71,72) -28.6041 estimate D2E/DX2 ! ! D207 D(79,70,71,75) -149.5863 estimate D2E/DX2 ! ! D208 D(79,70,71,82) 89.3384 estimate D2E/DX2 ! ! D209 D(80,70,71,72) -142.0493 estimate D2E/DX2 ! ! D210 D(80,70,71,75) 96.9685 estimate D2E/DX2 ! ! D211 D(80,70,71,82) -24.1068 estimate D2E/DX2 ! ! D212 D(71,70,79,69) 63.1714 estimate D2E/DX2 ! ! D213 D(78,70,79,69) -62.7629 estimate D2E/DX2 ! ! D214 D(80,70,79,69) -176.7958 estimate D2E/DX2 ! ! D215 D(71,70,80,81) 63.4156 estimate D2E/DX2 ! ! D216 D(78,70,80,81) -172.7072 estimate D2E/DX2 ! ! D217 D(79,70,80,81) -56.4577 estimate D2E/DX2 ! ! D218 D(70,71,72,73) -30.7008 estimate D2E/DX2 ! ! D219 D(70,71,72,76) 88.9624 estimate D2E/DX2 ! ! D220 D(70,71,72,84) -155.0058 estimate D2E/DX2 ! ! D221 D(75,71,72,73) 89.8764 estimate D2E/DX2 ! ! D222 D(75,71,72,76) -150.4604 estimate D2E/DX2 ! ! D223 D(75,71,72,84) -34.4287 estimate D2E/DX2 ! ! D224 D(82,71,72,73) -149.9531 estimate D2E/DX2 ! ! D225 D(82,71,72,76) -30.2899 estimate D2E/DX2 ! ! D226 D(82,71,72,84) 85.7418 estimate D2E/DX2 ! ! D227 D(70,71,82,83) 75.6071 estimate D2E/DX2 ! ! D228 D(72,71,82,83) -163.9961 estimate D2E/DX2 ! ! D229 D(75,71,82,83) -44.4514 estimate D2E/DX2 ! ! D230 D(71,72,73,57) -55.3593 estimate D2E/DX2 ! ! D231 D(71,72,73,69) 61.9922 estimate D2E/DX2 ! ! D232 D(71,72,73,77) -178.0244 estimate D2E/DX2 ! ! D233 D(76,72,73,57) -175.441 estimate D2E/DX2 ! ! D234 D(76,72,73,69) -58.0895 estimate D2E/DX2 ! ! D235 D(76,72,73,77) 61.8939 estimate D2E/DX2 ! ! D236 D(84,72,73,57) 69.8172 estimate D2E/DX2 ! ! D237 D(84,72,73,69) -172.8313 estimate D2E/DX2 ! ! D238 D(84,72,73,77) -52.8478 estimate D2E/DX2 ! ! D239 D(71,72,84,85) 49.4969 estimate D2E/DX2 ! ! D240 D(73,72,84,85) -74.2383 estimate D2E/DX2 ! ! D241 D(76,72,84,85) 168.4265 estimate D2E/DX2 ! ! D242 D(69,86,87,89) 0.396 estimate D2E/DX2 ! ! D243 D(88,86,87,89) -179.5009 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 17:36:22 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 -7.336733 0.168445 0.926825 2 6 0 -5.547192 -0.066738 -0.616066 3 6 0 -6.340564 0.722627 -1.670863 4 6 0 -7.847813 0.435761 -1.498830 5 6 0 -8.237007 0.253314 -0.070297 6 1 0 -6.004277 0.411956 -2.700437 7 1 0 -8.420648 1.314183 -1.921292 8 1 0 -9.314872 0.207045 0.151045 9 1 0 -5.598927 -1.176986 -0.790892 10 8 0 -5.972054 0.229523 0.732413 11 8 0 -4.235662 0.444267 -0.590733 12 8 0 -6.098728 2.109066 -1.606359 13 1 0 -6.154169 2.369535 -0.676916 14 8 0 -8.120663 -0.722691 -2.274565 15 1 0 -9.051500 -0.939725 -2.140398 16 6 0 -7.755815 0.072710 2.347640 17 8 0 -7.021701 -0.540545 3.318296 18 8 0 -8.830415 0.508947 2.767774 19 6 0 -5.755681 -1.107675 2.995452 20 1 0 -5.013381 -0.294824 2.789840 21 1 0 -5.483280 -1.674251 3.922240 22 1 0 -5.840457 -1.794029 2.118659 23 6 0 -2.244459 -0.963492 -0.764116 24 6 0 -0.925136 1.030030 -0.777735 25 6 0 -1.856538 1.717760 0.243357 26 6 0 -2.570424 0.657528 1.098269 27 6 0 -3.293721 -0.330634 0.160764 28 1 0 -1.493016 -1.524994 -0.126261 29 1 0 -2.612461 2.333882 -0.323322 30 1 0 -1.822396 0.101746 1.732097 31 1 0 -3.813154 -1.128612 0.757442 32 1 0 -0.516224 1.754238 -1.540639 33 8 0 -1.545909 0.014243 -1.535294 34 8 0 0.111237 0.409023 -0.026781 35 8 0 -1.139467 2.640760 1.025297 36 1 0 -0.521253 2.138310 1.573409 37 8 0 -3.470870 1.232260 2.014253 38 1 0 -4.177983 1.651400 1.500950 39 6 0 -2.859898 -1.947745 -1.729135 40 8 0 -2.060749 -2.256544 -2.784576 41 8 0 -3.950263 -2.513958 -1.613986 42 6 0 -2.583147 -3.195713 -3.730082 43 1 0 -2.766924 -4.175860 -3.228323 44 1 0 -3.531290 -2.804398 -4.170371 45 1 0 -1.772931 -3.269722 -4.496608 46 6 0 2.469448 0.595712 -0.580956 47 6 0 3.467562 -0.930860 0.921513 48 6 0 2.774398 -2.006861 0.053913 49 6 0 1.316381 -1.629384 -0.280632 50 6 0 1.158524 -0.178001 -0.796164 51 1 0 3.236174 0.216033 -1.322103 52 1 0 2.775707 -2.971399 0.636775 53 1 0 0.937143 -2.344723 -1.066232 54 1 0 0.903660 -0.180706 -1.890993 55 1 0 3.390503 -1.143719 2.022609 56 8 0 2.931435 0.369013 0.753345 57 8 0 4.801428 -0.795488 0.458138 58 8 0 3.442599 -2.177768 -1.179383 59 1 0 4.304826 -2.574690 -0.979021 60 8 0 0.502533 -1.872719 0.848670 61 1 0 0.644330 -1.149050 1.474807 62 6 0 2.341248 2.083988 -0.775733 63 8 0 3.249514 2.799213 -0.051260 64 8 0 1.578268 2.680241 -1.535989 65 6 0 3.166545 4.225364 -0.150195 66 1 0 3.390279 4.542845 -1.196770 67 1 0 2.146730 4.569047 0.147012 68 1 0 3.946535 4.581340 0.567283 69 6 0 7.059162 -1.359948 0.950271 70 6 0 7.227048 0.496711 -0.568513 71 6 0 6.536995 1.513080 0.366852 72 6 0 6.129657 0.854085 1.694206 73 6 0 5.803123 -0.634303 1.464613 74 1 0 7.702798 -1.666815 1.826521 75 1 0 5.623467 1.925187 -0.148785 76 1 0 6.980516 0.931999 2.432016 77 1 0 5.471575 -1.099657 2.432786 78 1 0 6.510321 0.053224 -1.313174 79 8 0 7.901780 -0.535805 0.160873 80 8 0 8.283424 1.065597 -1.283519 81 1 0 8.957948 1.344940 -0.643850 82 8 0 7.447161 2.553720 0.680079 83 1 0 7.501663 3.119270 -0.101540 84 8 0 5.056784 1.515050 2.316320 85 1 0 4.352591 1.642969 1.660110 86 6 0 6.691354 -2.605029 0.163355 87 8 0 7.330119 -2.872426 -1.003785 88 8 0 5.840103 -3.437588 0.482971 89 1 0 7.991082 -2.183805 -1.192187 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1291845 0.0233128 0.0223778 Leave Link 202 at Sat Mar 29 17:36:22 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7818.7746802700 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 17:36:22 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= 9.92D-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= 712 712 712 712 712 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 17:36:25 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 17:36:25 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= -2856.79884144958 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Sat Mar 29 17:36:29 2014, MaxMem= 1048576000 cpu: 29.4 (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= -2855.87309910009 DIIS: error= 1.71D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2855.87309910009 IErMin= 1 ErrMin= 1.71D-02 ErrMax= 1.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D+00 BMatP= 1.37D+00 IDIUse=3 WtCom= 8.29D-01 WtEn= 1.71D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.176 Goal= None Shift= 0.000 GapD= 0.176 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.06D-03 MaxDP=2.17D-01 OVMax= 2.84D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.53D-03 CP: 9.95D-01 E= -2856.09559399488 Delta-E= -0.222494894791 Rises=F Damp=T DIIS: error= 1.07D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.09559399488 IErMin= 2 ErrMin= 1.07D-02 ErrMax= 1.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-01 BMatP= 1.37D+00 IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01 Coeff-Com: 0.238D+00 0.762D+00 Coeff-En: 0.390D+00 0.610D+00 Coeff: 0.254D+00 0.746D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=9.73D-04 MaxDP=7.54D-02 DE=-2.22D-01 OVMax= 1.89D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 8.22D-04 CP: 9.89D-01 6.64D-01 E= -2856.76330201030 Delta-E= -0.667708015411 Rises=F Damp=F DIIS: error= 1.38D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.76330201030 IErMin= 2 ErrMin= 1.07D-02 ErrMax= 1.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-01 BMatP= 2.43D-01 IDIUse=3 WtCom= 8.62D-01 WtEn= 1.38D-01 Coeff-Com: 0.819D-01 0.455D+00 0.463D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.706D-01 0.392D+00 0.537D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.65D-04 MaxDP=7.38D-02 DE=-6.68D-01 OVMax= 8.80D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.59D-04 CP: 9.93D-01 7.88D-01 3.62D-01 E= -2856.86555436208 Delta-E= -0.102252351784 Rises=F Damp=F DIIS: error= 7.64D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.86555436208 IErMin= 4 ErrMin= 7.64D-03 ErrMax= 7.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-02 BMatP= 1.76D-01 IDIUse=3 WtCom= 9.24D-01 WtEn= 7.64D-02 Coeff-Com: 0.153D-01 0.117D+00 0.366D+00 0.502D+00 Coeff-En: 0.000D+00 0.000D+00 0.277D+00 0.723D+00 Coeff: 0.142D-01 0.108D+00 0.359D+00 0.519D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.74D-04 MaxDP=3.43D-02 DE=-1.02D-01 OVMax= 5.41D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.23D-04 CP: 9.92D-01 7.41D-01 5.41D-01 4.90D-01 E= -2856.90795833966 Delta-E= -0.042403977581 Rises=F Damp=F DIIS: error= 1.48D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.90795833966 IErMin= 5 ErrMin= 1.48D-03 ErrMax= 1.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-03 BMatP= 5.89D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.48D-02 Coeff-Com: 0.299D-02 0.175D-01 0.151D+00 0.299D+00 0.530D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.295D-02 0.172D-01 0.148D+00 0.294D+00 0.537D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=7.66D-05 MaxDP=7.90D-03 DE=-4.24D-02 OVMax= 1.23D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 3.54D-05 CP: 9.92D-01 7.44D-01 5.49D-01 5.71D-01 5.08D-01 E= -2856.91047279991 Delta-E= -0.002514460253 Rises=F Damp=F DIIS: error= 4.77D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.91047279991 IErMin= 6 ErrMin= 4.77D-04 ErrMax= 4.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-04 BMatP= 3.25D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.77D-03 Coeff-Com: 0.498D-03-0.733D-03 0.496D-01 0.115D+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: 0.495D-03-0.730D-03 0.494D-01 0.114D+00 0.296D+00 0.541D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=2.41D-03 DE=-2.51D-03 OVMax= 3.92D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.32D-05 CP: 9.92D-01 7.44D-01 5.49D-01 5.74D-01 5.69D-01 CP: 5.78D-01 E= -2856.91063020124 Delta-E= -0.000157401324 Rises=F Damp=F DIIS: error= 2.29D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.91063020124 IErMin= 7 ErrMin= 2.29D-04 ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-05 BMatP= 2.48D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 Coeff-Com: 0.773D-04-0.233D-02 0.182D-01 0.456D-01 0.147D+00 0.365D+00 Coeff-Com: 0.426D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.138D+00 Coeff-En: 0.862D+00 Coeff: 0.771D-04-0.232D-02 0.182D-01 0.455D-01 0.147D+00 0.364D+00 Coeff: 0.427D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=8.37D-06 MaxDP=1.01D-03 DE=-1.57D-04 OVMax= 1.52D-03 Cycle 8 Pass 0 IDiag 1: RMSU= 4.25D-06 CP: 9.92D-01 7.44D-01 5.48D-01 5.75D-01 5.74D-01 CP: 6.24D-01 4.71D-01 E= -2856.91067028538 Delta-E= -0.000040084142 Rises=F Damp=F DIIS: error= 6.43D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.91067028538 IErMin= 8 ErrMin= 6.43D-05 ErrMax= 6.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-06 BMatP= 5.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.565D-04-0.127D-02 0.504D-02 0.126D-01 0.523D-01 0.146D+00 Coeff-Com: 0.245D+00 0.541D+00 Coeff: 0.565D-04-0.127D-02 0.504D-02 0.126D-01 0.523D-01 0.146D+00 Coeff: 0.245D+00 0.541D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=3.05D-04 DE=-4.01D-05 OVMax= 3.27D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -2856.91071975833 Delta-E= -0.000049472950 Rises=F Damp=F DIIS: error= 6.47D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.91071975833 IErMin= 1 ErrMin= 6.47D-05 ErrMax= 6.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-06 BMatP= 8.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=3.05D-04 DE=-4.95D-05 OVMax= 2.59D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.52D-05 CP: 1.00D+00 E= -2856.91072640537 Delta-E= -0.000006647042 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.91072640537 IErMin= 2 ErrMin= 2.02D-05 ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 8.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D+00 0.843D+00 Coeff: 0.157D+00 0.843D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=2.27D-04 DE=-6.65D-06 OVMax= 4.03D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.60D-06 CP: 1.00D+00 1.00D+00 E= -2856.91072505056 Delta-E= 0.000001354816 Rises=F Damp=F DIIS: error= 3.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.91072640537 IErMin= 2 ErrMin= 2.02D-05 ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-06 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-02 0.618D+00 0.385D+00 Coeff: -0.313D-02 0.618D+00 0.385D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=1.63D-04 DE= 1.35D-06 OVMax= 2.89D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 4.14D-07 CP: 1.00D+00 1.01D+00 3.83D-01 E= -2856.91072723510 Delta-E= -0.000002184543 Rises=F Damp=F DIIS: error= 3.70D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.91072723510 IErMin= 4 ErrMin= 3.70D-06 ErrMax= 3.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-08 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.538D-02 0.375D+00 0.244D+00 0.386D+00 Coeff: -0.538D-02 0.375D+00 0.244D+00 0.386D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.39D-07 MaxDP=2.73D-05 DE=-2.18D-06 OVMax= 3.37D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 1.01D+00 3.97D-01 5.11D-01 E= -2856.91072727341 Delta-E= -0.000000038312 Rises=F Damp=F DIIS: error= 6.00D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.91072727341 IErMin= 5 ErrMin= 6.00D-07 ErrMax= 6.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 5.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-02 0.147D+00 0.965D-01 0.193D+00 0.566D+00 Coeff: -0.240D-02 0.147D+00 0.965D-01 0.193D+00 0.566D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.77D-08 MaxDP=4.15D-06 DE=-3.83D-08 OVMax= 5.87D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 4.18D-08 CP: 1.00D+00 1.01D+00 3.96D-01 5.15D-01 8.15D-01 E= -2856.91072727412 Delta-E= -0.000000000706 Rises=F Damp=F DIIS: error= 2.87D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.91072727412 IErMin= 6 ErrMin= 2.87D-07 ErrMax= 2.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.577D-03 0.296D-01 0.195D-01 0.521D-01 0.303D+00 0.596D+00 Coeff: -0.577D-03 0.296D-01 0.195D-01 0.521D-01 0.303D+00 0.596D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=2.24D-06 DE=-7.06D-10 OVMax= 5.74D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.00D+00 1.01D+00 3.96D-01 5.24D-01 8.59D-01 CP: 7.33D-01 E= -2856.91072727423 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.91072727423 IErMin= 7 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-11 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-04-0.972D-03-0.660D-03 0.726D-02 0.121D+00 0.390D+00 Coeff-Com: 0.484D+00 Coeff: -0.483D-04-0.972D-03-0.660D-03 0.726D-02 0.121D+00 0.390D+00 Coeff: 0.484D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=7.60D-09 MaxDP=1.11D-06 DE=-1.13D-10 OVMax= 2.38D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 4.14D-09 CP: 1.00D+00 1.01D+00 3.96D-01 5.25D-01 8.66D-01 CP: 7.71D-01 5.72D-01 E= -2856.91072727417 Delta-E= 0.000000000060 Rises=F Damp=F DIIS: error= 5.08D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.91072727423 IErMin= 8 ErrMin= 5.08D-08 ErrMax= 5.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-12 BMatP= 3.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-04-0.339D-02-0.226D-02-0.704D-03 0.424D-01 0.173D+00 Coeff-Com: 0.282D+00 0.509D+00 Coeff: 0.249D-04-0.339D-02-0.226D-02-0.704D-03 0.424D-01 0.173D+00 Coeff: 0.282D+00 0.509D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.18D-09 MaxDP=2.66D-07 DE= 6.00D-11 OVMax= 3.88D-07 SCF Done: E(RB3LYP) = -2856.91072727 A.U. after 16 cycles NFock= 16 Conv=0.22D-08 -V/T= 2.0089 KE= 2.831787512020D+03 PE=-2.232968736002D+04 EE= 8.822214440459D+03 Leave Link 502 at Sat Mar 29 17:40:21 2014, MaxMem= 1048576000 cpu: 1847.9 (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 -- -19.22002 -19.21188 -19.20521 -19.20076 -19.19707 Alpha occ. eigenvalues -- -19.19382 -19.19255 -19.18609 -19.18211 -19.18024 Alpha occ. eigenvalues -- -19.17591 -19.17409 -19.17266 -19.17154 -19.16474 Alpha occ. eigenvalues -- -19.16070 -19.15895 -19.15762 -19.15580 -19.15221 Alpha occ. eigenvalues -- -19.15217 -19.15209 -19.14985 -19.12666 -10.34635 Alpha occ. eigenvalues -- -10.34267 -10.33199 -10.31985 -10.31957 -10.31410 Alpha occ. eigenvalues -- -10.30898 -10.29620 -10.29148 -10.28275 -10.27922 Alpha occ. eigenvalues -- -10.27753 -10.27032 -10.26648 -10.26456 -10.26382 Alpha occ. eigenvalues -- -10.26337 -10.26261 -10.26255 -10.26123 -10.25683 Alpha occ. eigenvalues -- -10.25498 -10.25388 -10.25269 -10.24839 -10.23451 Alpha occ. eigenvalues -- -10.21172 -1.12977 -1.12433 -1.11796 -1.11255 Alpha occ. eigenvalues -- -1.11086 -1.10338 -1.09669 -1.08997 -1.05808 Alpha occ. eigenvalues -- -1.05374 -1.05072 -1.04927 -1.04260 -1.03973 Alpha occ. eigenvalues -- -1.03765 -1.03210 -1.03051 -1.02954 -1.02489 Alpha occ. eigenvalues -- -1.02340 -1.02137 -1.01893 -1.01610 -0.99924 Alpha occ. eigenvalues -- -0.82651 -0.81629 -0.81027 -0.80741 -0.78765 Alpha occ. eigenvalues -- -0.78557 -0.77829 -0.76760 -0.74243 -0.72793 Alpha occ. eigenvalues -- -0.71140 -0.69969 -0.69257 -0.68426 -0.68224 Alpha occ. eigenvalues -- -0.67477 -0.66656 -0.65746 -0.64309 -0.62967 Alpha occ. eigenvalues -- -0.61375 -0.60719 -0.60487 -0.59788 -0.58410 Alpha occ. eigenvalues -- -0.57705 -0.57180 -0.57006 -0.56844 -0.56404 Alpha occ. eigenvalues -- -0.55830 -0.55598 -0.54745 -0.54267 -0.53935 Alpha occ. eigenvalues -- -0.53460 -0.53073 -0.52647 -0.52309 -0.51818 Alpha occ. eigenvalues -- -0.51566 -0.51142 -0.50698 -0.50432 -0.50219 Alpha occ. eigenvalues -- -0.49952 -0.49510 -0.49394 -0.48717 -0.48646 Alpha occ. eigenvalues -- -0.48063 -0.47707 -0.47461 -0.47238 -0.46609 Alpha occ. eigenvalues -- -0.46502 -0.46213 -0.45737 -0.45577 -0.45398 Alpha occ. eigenvalues -- -0.45213 -0.44867 -0.44132 -0.43864 -0.43744 Alpha occ. eigenvalues -- -0.43427 -0.43239 -0.42338 -0.42097 -0.41799 Alpha occ. eigenvalues -- -0.41640 -0.40940 -0.40744 -0.40543 -0.40227 Alpha occ. eigenvalues -- -0.40128 -0.39849 -0.39369 -0.38887 -0.38519 Alpha occ. eigenvalues -- -0.38488 -0.38016 -0.37920 -0.37780 -0.37227 Alpha occ. eigenvalues -- -0.37074 -0.36473 -0.36269 -0.36073 -0.35764 Alpha occ. eigenvalues -- -0.35248 -0.35008 -0.34767 -0.34539 -0.33954 Alpha occ. eigenvalues -- -0.33577 -0.33409 -0.33135 -0.32699 -0.32508 Alpha occ. eigenvalues -- -0.32413 -0.31793 -0.31358 -0.30907 -0.30838 Alpha occ. eigenvalues -- -0.30746 -0.30006 -0.29706 -0.29593 -0.29142 Alpha occ. eigenvalues -- -0.28828 -0.28364 -0.28217 -0.27964 -0.27705 Alpha occ. eigenvalues -- -0.27617 -0.27134 -0.26924 -0.26393 -0.25734 Alpha occ. eigenvalues -- -0.25243 Alpha virt. eigenvalues -- -0.05355 -0.02927 -0.02679 -0.01488 0.02706 Alpha virt. eigenvalues -- 0.03862 0.04218 0.04457 0.05882 0.06459 Alpha virt. eigenvalues -- 0.06676 0.06683 0.07139 0.07553 0.07852 Alpha virt. eigenvalues -- 0.08353 0.09005 0.09362 0.09698 0.09995 Alpha virt. eigenvalues -- 0.10276 0.10457 0.10791 0.10857 0.11071 Alpha virt. eigenvalues -- 0.11247 0.11648 0.12021 0.12268 0.12412 Alpha virt. eigenvalues -- 0.12724 0.12866 0.13201 0.13546 0.13695 Alpha virt. eigenvalues -- 0.13876 0.14436 0.14508 0.14628 0.14795 Alpha virt. eigenvalues -- 0.14994 0.15288 0.15413 0.15575 0.16052 Alpha virt. eigenvalues -- 0.16161 0.16576 0.17193 0.17284 0.17455 Alpha virt. eigenvalues -- 0.17882 0.18407 0.18647 0.18863 0.19176 Alpha virt. eigenvalues -- 0.19620 0.19878 0.20065 0.20304 0.20559 Alpha virt. eigenvalues -- 0.20914 0.21051 0.21402 0.21926 0.22215 Alpha virt. eigenvalues -- 0.22574 0.23045 0.23564 0.23906 0.24650 Alpha virt. eigenvalues -- 0.25179 0.25264 0.25832 0.26350 0.26608 Alpha virt. eigenvalues -- 0.27258 0.27912 0.28545 0.29401 0.29886 Alpha virt. eigenvalues -- 0.30322 0.30659 0.30964 0.32033 0.32144 Alpha virt. eigenvalues -- 0.32537 0.33433 0.34403 0.34638 0.35124 Alpha virt. eigenvalues -- 0.35999 0.36891 0.37900 0.38457 0.39563 Alpha virt. eigenvalues -- 0.42142 0.42933 0.47628 0.48295 0.48907 Alpha virt. eigenvalues -- 0.49326 0.50028 0.50180 0.50406 0.51008 Alpha virt. eigenvalues -- 0.51252 0.51369 0.51677 0.52783 0.53121 Alpha virt. eigenvalues -- 0.53279 0.53712 0.54079 0.54254 0.54485 Alpha virt. eigenvalues -- 0.54604 0.55044 0.55675 0.55948 0.56164 Alpha virt. eigenvalues -- 0.56592 0.56913 0.57241 0.57407 0.57560 Alpha virt. eigenvalues -- 0.57675 0.58095 0.58620 0.58713 0.59116 Alpha virt. eigenvalues -- 0.59272 0.59563 0.59632 0.59931 0.60535 Alpha virt. eigenvalues -- 0.60927 0.61019 0.61901 0.62253 0.62756 Alpha virt. eigenvalues -- 0.63166 0.63450 0.64169 0.64595 0.65059 Alpha virt. eigenvalues -- 0.65293 0.65841 0.65947 0.66412 0.66767 Alpha virt. eigenvalues -- 0.67419 0.68016 0.68360 0.68507 0.68734 Alpha virt. eigenvalues -- 0.69802 0.70103 0.70712 0.70876 0.71347 Alpha virt. eigenvalues -- 0.71551 0.72465 0.72763 0.73091 0.73283 Alpha virt. eigenvalues -- 0.73880 0.74331 0.75014 0.75421 0.76190 Alpha virt. eigenvalues -- 0.76438 0.77137 0.77378 0.77681 0.77897 Alpha virt. eigenvalues -- 0.78323 0.78644 0.78872 0.79159 0.79812 Alpha virt. eigenvalues -- 0.80081 0.80403 0.80637 0.81065 0.81449 Alpha virt. eigenvalues -- 0.81524 0.81660 0.81743 0.82016 0.82410 Alpha virt. eigenvalues -- 0.82841 0.83203 0.83371 0.83988 0.84160 Alpha virt. eigenvalues -- 0.84620 0.84807 0.85181 0.85389 0.85537 Alpha virt. eigenvalues -- 0.85632 0.86154 0.86438 0.87125 0.87431 Alpha virt. eigenvalues -- 0.88193 0.88755 0.88889 0.88988 0.89225 Alpha virt. eigenvalues -- 0.89417 0.89743 0.90045 0.90160 0.90833 Alpha virt. eigenvalues -- 0.91419 0.91994 0.92577 0.93021 0.93551 Alpha virt. eigenvalues -- 0.94199 0.94521 0.94864 0.95404 0.95659 Alpha virt. eigenvalues -- 0.95990 0.96710 0.96965 0.97333 0.97517 Alpha virt. eigenvalues -- 0.97993 0.98220 0.99135 0.99790 1.00071 Alpha virt. eigenvalues -- 1.00123 1.00568 1.01681 1.01747 1.02531 Alpha virt. eigenvalues -- 1.03000 1.03319 1.04092 1.04455 1.04614 Alpha virt. eigenvalues -- 1.05553 1.05735 1.06160 1.06368 1.06468 Alpha virt. eigenvalues -- 1.07682 1.07771 1.08379 1.08692 1.09181 Alpha virt. eigenvalues -- 1.09602 1.09969 1.10271 1.10490 1.10980 Alpha virt. eigenvalues -- 1.11449 1.12559 1.12796 1.13493 1.13972 Alpha virt. eigenvalues -- 1.14366 1.14948 1.15340 1.15920 1.16219 Alpha virt. eigenvalues -- 1.17161 1.17567 1.17746 1.18547 1.18810 Alpha virt. eigenvalues -- 1.19593 1.20124 1.21007 1.21388 1.22066 Alpha virt. eigenvalues -- 1.22559 1.22962 1.24147 1.24485 1.25235 Alpha virt. eigenvalues -- 1.25548 1.26178 1.26823 1.27246 1.27991 Alpha virt. eigenvalues -- 1.29130 1.30100 1.30905 1.31232 1.31992 Alpha virt. eigenvalues -- 1.32772 1.33079 1.34773 1.35249 1.36004 Alpha virt. eigenvalues -- 1.36761 1.37419 1.38038 1.38419 1.38854 Alpha virt. eigenvalues -- 1.40033 1.40650 1.41019 1.41707 1.41985 Alpha virt. eigenvalues -- 1.42369 1.43465 1.44121 1.44249 1.45252 Alpha virt. eigenvalues -- 1.46883 1.47375 1.47426 1.48121 1.48253 Alpha virt. eigenvalues -- 1.48881 1.49925 1.50284 1.51075 1.51529 Alpha virt. eigenvalues -- 1.51759 1.51976 1.52392 1.52797 1.53848 Alpha virt. eigenvalues -- 1.54062 1.54489 1.55849 1.56285 1.56888 Alpha virt. eigenvalues -- 1.57182 1.58335 1.59725 1.60034 1.60458 Alpha virt. eigenvalues -- 1.60678 1.61426 1.62149 1.62463 1.62677 Alpha virt. eigenvalues -- 1.63926 1.64201 1.64520 1.65301 1.65917 Alpha virt. eigenvalues -- 1.66856 1.67365 1.67543 1.68047 1.68198 Alpha virt. eigenvalues -- 1.68839 1.69114 1.69763 1.70045 1.70518 Alpha virt. eigenvalues -- 1.70752 1.71217 1.71562 1.72116 1.72333 Alpha virt. eigenvalues -- 1.72927 1.73208 1.73983 1.74321 1.75126 Alpha virt. eigenvalues -- 1.75498 1.75887 1.76297 1.76629 1.77367 Alpha virt. eigenvalues -- 1.77692 1.77919 1.78035 1.78394 1.78628 Alpha virt. eigenvalues -- 1.78815 1.79271 1.79599 1.80174 1.80623 Alpha virt. eigenvalues -- 1.81214 1.81667 1.81893 1.82624 1.83305 Alpha virt. eigenvalues -- 1.83574 1.83627 1.84290 1.84656 1.84914 Alpha virt. eigenvalues -- 1.85513 1.86164 1.86492 1.87352 1.87802 Alpha virt. eigenvalues -- 1.88040 1.88589 1.89174 1.89725 1.89958 Alpha virt. eigenvalues -- 1.90296 1.90785 1.90837 1.91773 1.92278 Alpha virt. eigenvalues -- 1.92907 1.93232 1.93426 1.93780 1.94530 Alpha virt. eigenvalues -- 1.94851 1.95293 1.95849 1.96306 1.96536 Alpha virt. eigenvalues -- 1.97217 1.97790 1.98063 1.98440 1.99055 Alpha virt. eigenvalues -- 2.00130 2.00398 2.00978 2.01752 2.01977 Alpha virt. eigenvalues -- 2.02069 2.02433 2.03298 2.03706 2.04184 Alpha virt. eigenvalues -- 2.04531 2.05193 2.05448 2.05696 2.06381 Alpha virt. eigenvalues -- 2.06952 2.07208 2.07599 2.08036 2.08772 Alpha virt. eigenvalues -- 2.09027 2.09192 2.09707 2.09861 2.10669 Alpha virt. eigenvalues -- 2.11040 2.11606 2.12006 2.12186 2.12618 Alpha virt. eigenvalues -- 2.12976 2.13339 2.13765 2.14591 2.15419 Alpha virt. eigenvalues -- 2.15566 2.16288 2.17366 2.17613 2.18136 Alpha virt. eigenvalues -- 2.18646 2.19639 2.20780 2.21589 2.21785 Alpha virt. eigenvalues -- 2.22267 2.22613 2.22788 2.24251 2.24736 Alpha virt. eigenvalues -- 2.25470 2.25641 2.25899 2.26973 2.27561 Alpha virt. eigenvalues -- 2.27847 2.28178 2.28973 2.29684 2.30053 Alpha virt. eigenvalues -- 2.30422 2.31058 2.32310 2.33094 2.33372 Alpha virt. eigenvalues -- 2.34265 2.34895 2.35064 2.36149 2.36733 Alpha virt. eigenvalues -- 2.38468 2.38827 2.39318 2.39650 2.41099 Alpha virt. eigenvalues -- 2.41733 2.43017 2.43090 2.43673 2.44380 Alpha virt. eigenvalues -- 2.44951 2.45379 2.46734 2.47243 2.47493 Alpha virt. eigenvalues -- 2.48816 2.49547 2.49933 2.50688 2.51494 Alpha virt. eigenvalues -- 2.51746 2.52667 2.52690 2.53620 2.54254 Alpha virt. eigenvalues -- 2.54582 2.55470 2.56079 2.56379 2.57119 Alpha virt. eigenvalues -- 2.58193 2.58754 2.58967 2.59286 2.60791 Alpha virt. eigenvalues -- 2.61797 2.62208 2.62436 2.63432 2.63802 Alpha virt. eigenvalues -- 2.64085 2.64690 2.65648 2.66560 2.67451 Alpha virt. eigenvalues -- 2.68239 2.69908 2.70532 2.70716 2.72318 Alpha virt. eigenvalues -- 2.72725 2.73419 2.73855 2.74441 2.75105 Alpha virt. eigenvalues -- 2.76476 2.77151 2.78702 2.80235 2.80285 Alpha virt. eigenvalues -- 2.81323 2.81662 2.82225 2.84649 2.84964 Alpha virt. eigenvalues -- 2.85557 2.87690 2.88284 2.88936 2.89296 Alpha virt. eigenvalues -- 2.89528 2.90128 2.91830 2.93187 2.93271 Alpha virt. eigenvalues -- 2.93590 2.93911 2.95980 2.96185 2.97364 Alpha virt. eigenvalues -- 2.97609 2.98616 2.98967 2.99220 3.00218 Alpha virt. eigenvalues -- 3.01807 3.01993 3.05325 3.05534 3.06299 Alpha virt. eigenvalues -- 3.08484 3.09239 3.09866 3.12900 3.14291 Alpha virt. eigenvalues -- 3.15310 3.17927 3.19943 3.24488 3.72164 Alpha virt. eigenvalues -- 3.74281 3.81162 3.82802 3.85171 3.87797 Alpha virt. eigenvalues -- 3.89074 3.93345 3.94168 3.95224 3.95239 Alpha virt. eigenvalues -- 3.98937 4.00658 4.04027 4.05585 4.08969 Alpha virt. eigenvalues -- 4.10518 4.13590 4.16439 4.20668 4.21811 Alpha virt. eigenvalues -- 4.22646 4.23387 4.23538 4.25999 4.27756 Alpha virt. eigenvalues -- 4.30318 4.31437 4.32635 4.35246 4.36199 Alpha virt. eigenvalues -- 4.38337 4.38887 4.39549 4.41318 4.43921 Alpha virt. eigenvalues -- 4.47895 4.50276 4.51408 4.53504 4.55438 Alpha virt. eigenvalues -- 4.59166 4.65677 4.68209 4.70257 4.71626 Alpha virt. eigenvalues -- 4.73539 4.74822 4.78716 4.80388 4.87261 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.299666 2 C 0.308744 3 C 0.082656 4 C 0.077454 5 C -0.198070 6 H 0.177817 7 H 0.148569 8 H 0.176483 9 H 0.202984 10 O -0.548456 11 O -0.510087 12 O -0.612759 13 H 0.395512 14 O -0.616893 15 H 0.394715 16 C 0.541373 17 O -0.423664 18 O -0.457531 19 C -0.242935 20 H 0.201256 21 H 0.157813 22 H 0.144016 23 C 0.026865 24 C 0.308170 25 C 0.089420 26 C 0.093311 27 C 0.081125 28 H 0.209916 29 H 0.169670 30 H 0.136670 31 H 0.165071 32 H 0.191024 33 O -0.489546 34 O -0.540787 35 O -0.615436 36 H 0.393531 37 O -0.612453 38 H 0.401826 39 C 0.634293 40 O -0.443308 41 O -0.500241 42 C -0.209513 43 H 0.169600 44 H 0.172865 45 H 0.166409 46 C 0.006142 47 C 0.339164 48 C 0.057196 49 C 0.094870 50 C 0.121429 51 H 0.205129 52 H 0.161007 53 H 0.173903 54 H 0.183353 55 H 0.159587 56 O -0.511202 57 O -0.515829 58 O -0.646150 59 H 0.436311 60 O -0.615262 61 H 0.404988 62 C 0.639059 63 O -0.454481 64 O -0.479440 65 C -0.221291 66 H 0.171960 67 H 0.189152 68 H 0.174206 69 C 0.013891 70 C 0.318685 71 C 0.070486 72 C 0.144840 73 C 0.064188 74 H 0.193035 75 H 0.145273 76 H 0.157968 77 H 0.163771 78 H 0.154501 79 O -0.522740 80 O -0.621135 81 H 0.404351 82 O -0.628607 83 H 0.401492 84 O -0.657556 85 H 0.436968 86 C 0.610080 87 O -0.562670 88 O -0.488272 89 H 0.430501 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.299666 2 C 0.511728 3 C 0.260473 4 C 0.226023 5 C -0.021587 10 O -0.548456 11 O -0.510087 12 O -0.217247 14 O -0.222178 16 C 0.541373 17 O -0.423664 18 O -0.457531 19 C 0.260150 23 C 0.236781 24 C 0.499195 25 C 0.259090 26 C 0.229980 27 C 0.246197 33 O -0.489546 34 O -0.540787 35 O -0.221905 37 O -0.210627 39 C 0.634293 40 O -0.443308 41 O -0.500241 42 C 0.299362 46 C 0.211271 47 C 0.498751 48 C 0.218203 49 C 0.268774 50 C 0.304781 56 O -0.511202 57 O -0.515829 58 O -0.209839 60 O -0.210274 62 C 0.639059 63 O -0.454481 64 O -0.479440 65 C 0.314027 69 C 0.206926 70 C 0.473186 71 C 0.215759 72 C 0.302809 73 C 0.227960 79 O -0.522740 80 O -0.216784 82 O -0.227115 84 O -0.220588 86 C 0.610080 87 O -0.132169 88 O -0.488272 Electronic spatial extent (au): = 46056.3142 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.6948 Y= -0.1588 Z= -2.5296 Tot= 7.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -287.9691 YY= -297.7025 ZZ= -306.9912 XY= 25.5041 XZ= 31.8554 YZ= -5.2221 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.5851 YY= -0.1482 ZZ= -9.4369 XY= 25.5041 XZ= 31.8554 YZ= -5.2221 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 482.6209 YYY= 114.4455 ZZZ= -52.9608 XYY= 7.7090 XXY= 15.8015 XXZ= -282.9540 XZZ= 121.1490 YZZ= -70.7958 YYZ= -17.4636 XYZ= -49.4528 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -45546.1602 YYYY= -5426.8310 ZZZZ= -4252.0196 XXXY= 903.3848 XXXZ= 3050.7465 YYYX= 696.2555 YYYZ= -335.4723 ZZZX= 275.0166 ZZZY= -339.1787 XXYY= -8921.2374 XXZZ= -9808.2451 YYZZ= -1594.2938 XXYZ= -579.8237 YYXZ= -166.8962 ZZXY= 56.3771 N-N= 7.818774680270D+03 E-N=-2.232968735636D+04 KE= 2.831787512020D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Mar 29 17:40:21 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 17:40:22 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 17:40:22 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 17:41:18 2014, MaxMem= 1048576000 cpu: 448.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.63392581D+00-6.24699531D-02-9.95234241D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002402419 0.001069519 -0.002039863 2 6 0.018704705 0.001851976 -0.000997910 3 6 0.000128000 -0.002738153 -0.013161580 4 6 -0.002796199 0.010863396 -0.015225419 5 6 -0.008360151 0.000369783 0.008228725 6 1 -0.007926408 0.001460852 0.019606951 7 1 0.011483728 -0.010738506 0.006443426 8 1 0.011556157 0.000462502 0.003469857 9 1 0.001008651 0.018983491 0.003127778 10 8 -0.026975268 0.002009884 -0.008101927 11 8 -0.002599911 -0.015823406 -0.011902349 12 8 0.003564994 0.003534098 0.001681696 13 1 -0.000109931 0.003102705 0.003701926 14 8 0.000556407 -0.005887523 -0.003134439 15 1 -0.004861119 -0.004054197 -0.000573851 16 6 -0.039619455 0.004541407 0.051585741 17 8 0.002939764 0.006081784 -0.023342808 18 8 0.017489503 -0.003180861 -0.028900871 19 6 0.019109013 -0.007811822 0.009221458 20 1 -0.008501179 -0.017485476 0.005456678 21 1 -0.000533198 0.006061495 -0.016418384 22 1 0.004103583 0.005752926 0.013265037 23 6 0.011345057 -0.007465075 0.008573930 24 6 0.004943440 -0.000288892 -0.016334874 25 6 -0.004347941 0.007418424 -0.009424871 26 6 0.001057617 -0.008170171 0.006224673 27 6 0.004026648 -0.011671397 0.008231153 28 1 -0.014697241 0.007577499 -0.009074568 29 1 0.012134028 -0.014147145 0.009129857 30 1 -0.010957922 0.008311598 -0.012578577 31 1 0.009054200 0.012953194 -0.009927752 32 1 -0.006719710 -0.013546343 0.017394490 33 8 -0.012666710 0.006674900 -0.005627548 34 8 0.008114097 0.018746228 0.000116188 35 8 0.000305341 0.007204249 0.000913659 36 1 0.003248597 -0.002063375 0.000895720 37 8 0.001693028 0.003281636 0.007301008 38 1 -0.002407507 -0.000570699 -0.002156284 39 6 -0.020562215 -0.034734189 -0.027258379 40 8 0.003577573 0.015148740 0.017425623 41 8 0.020065104 0.018688842 0.010055545 42 6 -0.000035995 -0.005388741 -0.006889411 43 1 0.001152544 0.011803276 -0.009124751 44 1 0.012196221 -0.007510777 0.004552886 45 1 -0.014919630 -0.001684515 0.009680791 46 6 0.009722236 -0.008116118 -0.007537425 47 6 0.008576591 0.015262890 0.001273091 48 6 -0.000046219 -0.018855475 0.001462212 49 6 -0.003541906 -0.025073314 -0.009453148 50 6 -0.003029905 0.008460161 -0.018857458 51 1 -0.012272066 0.006555248 0.011768894 52 1 -0.002420651 0.015156423 -0.008787965 53 1 0.010170814 0.012521346 0.014023439 54 1 0.002464471 0.000850362 0.018971088 55 1 0.005614059 0.002419237 -0.018558733 56 8 -0.020964346 -0.000432525 0.004104571 57 8 0.002936841 -0.013222223 0.018364995 58 8 -0.003080231 -0.000565015 -0.003779329 59 1 0.002104577 -0.001231744 0.000622318 60 8 -0.000469420 -0.007862969 0.006818686 61 1 -0.002477651 0.003634702 0.000800234 62 6 -0.009419983 0.046809759 -0.016364904 63 8 -0.003242054 -0.020896612 0.002355570 64 8 0.013488933 -0.027123569 0.013557536 65 6 0.002447148 0.011808693 0.001081700 66 1 -0.003703714 -0.001374237 0.014548502 67 1 0.014371784 -0.002934124 -0.004789635 68 1 -0.013008610 -0.001842476 -0.012152278 69 6 0.016709280 -0.006072780 0.016124068 70 6 0.014240058 -0.004335756 -0.020042602 71 6 -0.005821367 0.003684491 -0.002746311 72 6 0.002159724 0.000160835 0.013139306 73 6 0.003390866 -0.007745392 0.012408838 74 1 -0.013135804 0.002285933 -0.013648217 75 1 0.013876109 -0.008121376 0.008253525 76 1 -0.010908750 -0.002712956 -0.016697499 77 1 0.004527408 0.006965252 -0.015907743 78 1 0.011214413 0.007230953 0.010967811 79 8 -0.006944857 -0.003387602 0.006614905 80 8 -0.010985889 0.004823987 -0.016764407 81 1 -0.003427229 0.001168789 0.005280987 82 8 -0.000792939 0.003201908 0.004773277 83 1 0.002037352 0.002360880 -0.002738475 84 8 0.000105015 0.003960423 0.005298787 85 1 -0.004093309 -0.001762897 -0.001927187 86 6 -0.023711394 -0.053466459 -0.015129649 87 8 0.003638520 0.014136144 0.008396907 88 8 0.014232936 0.028781229 0.008524826 89 1 0.003106428 0.005902830 0.002258510 ------------------------------------------------------------------- Cartesian Forces: Max 0.053466459 RMS 0.012048793 Leave Link 716 at Sat Mar 29 17:41:18 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046175324 RMS 0.007521585 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 = .75216D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00310 0.00325 0.00457 0.00486 0.00521 Eigenvalues --- 0.00521 0.00526 0.00586 0.00639 0.00681 Eigenvalues --- 0.00888 0.00972 0.00997 0.01011 0.01012 Eigenvalues --- 0.01250 0.01260 0.01269 0.01276 0.01288 Eigenvalues --- 0.01307 0.01329 0.01348 0.01370 0.01393 Eigenvalues --- 0.01419 0.01425 0.01447 0.01460 0.01518 Eigenvalues --- 0.01519 0.01572 0.01575 0.01589 0.01597 Eigenvalues --- 0.01609 0.01621 0.01735 0.01829 0.02164 Eigenvalues --- 0.02184 0.02229 0.02259 0.02303 0.02813 Eigenvalues --- 0.02995 0.03040 0.03233 0.03453 0.03532 Eigenvalues --- 0.04146 0.04279 0.04402 0.04454 0.04479 Eigenvalues --- 0.04542 0.04663 0.04691 0.04719 0.04765 Eigenvalues --- 0.04807 0.04843 0.04852 0.04926 0.04953 Eigenvalues --- 0.04992 0.05125 0.05316 0.05337 0.05448 Eigenvalues --- 0.05548 0.05629 0.05857 0.05940 0.06223 Eigenvalues --- 0.06369 0.06385 0.06396 0.06553 0.06633 Eigenvalues --- 0.06739 0.06745 0.06774 0.06942 0.06995 Eigenvalues --- 0.07055 0.07073 0.07149 0.07156 0.07470 Eigenvalues --- 0.07770 0.08176 0.08352 0.08631 0.09593 Eigenvalues --- 0.09643 0.09669 0.09998 0.10230 0.10236 Eigenvalues --- 0.10324 0.10335 0.10910 0.10912 0.10943 Eigenvalues --- 0.11064 0.11066 0.11110 0.12235 0.12479 Eigenvalues --- 0.12932 0.14846 0.15211 0.15270 0.15830 Eigenvalues --- 0.15999 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 --- 0.16205 0.16739 0.16872 0.17114 0.17181 Eigenvalues --- 0.17719 0.17772 0.18733 0.18969 0.19091 Eigenvalues --- 0.19328 0.19594 0.19658 0.19717 0.19993 Eigenvalues --- 0.20098 0.20373 0.20967 0.23450 0.24973 Eigenvalues --- 0.24976 0.24977 0.24994 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.26046 Eigenvalues --- 0.26171 0.26558 0.26672 0.27090 0.27531 Eigenvalues --- 0.27593 0.27598 0.27831 0.27885 0.28010 Eigenvalues --- 0.28366 0.28484 0.28620 0.30150 0.30382 Eigenvalues --- 0.30514 0.30547 0.30599 0.30679 0.30709 Eigenvalues --- 0.30753 0.30776 0.30859 0.30862 0.30867 Eigenvalues --- 0.30886 0.31050 0.31094 0.31141 0.31149 Eigenvalues --- 0.31151 0.31196 0.31394 0.31575 0.31581 Eigenvalues --- 0.31712 0.31770 0.31787 0.31900 0.31926 Eigenvalues --- 0.31937 0.31940 0.31950 0.32410 0.33536 Eigenvalues --- 0.34068 0.37747 0.38265 0.38397 0.39838 Eigenvalues --- 0.40612 0.40706 0.40788 0.40830 0.41117 Eigenvalues --- 0.41203 0.41576 0.41817 0.42079 0.42254 Eigenvalues --- 0.42364 0.42682 0.42832 0.43515 0.43524 Eigenvalues --- 0.44185 0.44353 0.44452 0.44600 0.44748 Eigenvalues --- 0.46170 0.47145 0.52085 0.52389 0.52785 Eigenvalues --- 0.53070 0.53171 0.53241 0.53353 0.53537 Eigenvalues --- 0.53560 0.53789 0.53913 0.53997 0.54028 Eigenvalues --- 0.54139 0.54375 0.89440 0.89634 0.89906 Eigenvalues --- 0.90623 RFO step: Lambda=-8.43951869D-02 EMin= 3.10389809D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.656 Iteration 1 RMS(Cart)= 0.13653305 RMS(Int)= 0.00395957 Iteration 2 RMS(Cart)= 0.01145068 RMS(Int)= 0.00008693 Iteration 3 RMS(Cart)= 0.00008925 RMS(Int)= 0.00008181 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008181 ITry= 1 IFail=0 DXMaxC= 1.24D+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 2.54373 -0.00803 0.00000 -0.00836 -0.00842 2.53532 R2 2.60746 -0.00044 0.00000 -0.00007 -0.00009 2.60738 R3 2.80515 0.01220 0.00000 0.01882 0.01882 2.82397 R4 2.90621 -0.00361 0.00000 -0.00673 -0.00667 2.89954 R5 2.12617 -0.01927 0.00000 -0.03200 -0.03200 2.09417 R6 2.72977 0.01233 0.00000 0.01823 0.01825 2.74802 R7 2.66034 0.00076 0.00000 0.00094 0.00094 2.66128 R8 2.91758 -0.00142 0.00000 -0.00296 -0.00295 2.91463 R9 2.12930 -0.02068 0.00000 -0.03449 -0.03449 2.09481 R10 2.66234 0.00737 0.00000 0.00919 0.00919 2.67153 R11 2.81909 0.00594 0.00000 0.00846 0.00842 2.82751 R12 2.13651 -0.01657 0.00000 -0.02789 -0.02789 2.10862 R13 2.68462 0.01096 0.00000 0.01414 0.01414 2.69877 R14 2.08121 -0.01063 0.00000 -0.01661 -0.01661 2.06460 R15 2.70731 0.00420 0.00000 0.00561 0.00561 2.71292 R16 1.82707 0.00440 0.00000 0.00462 0.00462 1.83169 R17 1.82392 0.00552 0.00000 0.00576 0.00576 1.82968 R18 2.57529 0.00413 0.00000 0.00445 0.00445 2.57974 R19 2.33102 -0.02620 0.00000 -0.01752 -0.01752 2.31350 R20 2.69156 0.01536 0.00000 0.02004 0.02004 2.71161 R21 2.11617 -0.01933 0.00000 -0.03168 -0.03168 2.08449 R22 2.11628 -0.01678 0.00000 -0.02751 -0.02751 2.08877 R23 2.11027 -0.01426 0.00000 -0.02319 -0.02319 2.08709 R24 2.90112 -0.00039 0.00000 -0.00018 -0.00018 2.90094 R25 2.14366 -0.01859 0.00000 -0.03159 -0.03159 2.11207 R26 2.69818 0.00169 0.00000 0.00178 0.00177 2.69995 R27 2.85266 0.00279 0.00000 0.00460 0.00460 2.85726 R28 2.91723 -0.00189 0.00000 -0.00389 -0.00388 2.91335 R29 2.13272 -0.02289 0.00000 -0.03834 -0.03834 2.09438 R30 2.66651 0.00571 0.00000 0.00684 0.00685 2.67336 R31 2.68823 0.00752 0.00000 0.00976 0.00976 2.69799 R32 2.90588 0.00129 0.00000 0.00289 0.00291 2.90879 R33 2.13142 -0.02045 0.00000 -0.03420 -0.03420 2.09722 R34 2.65743 0.00619 0.00000 0.00766 0.00766 2.66509 R35 2.91443 0.00097 0.00000 0.00207 0.00206 2.91650 R36 2.12976 -0.01845 0.00000 -0.03078 -0.03078 2.09898 R37 2.65918 0.00491 0.00000 0.00609 0.00609 2.66527 R38 2.12340 -0.01866 0.00000 -0.03087 -0.03087 2.09253 R39 2.69467 0.00318 0.00000 0.00417 0.00417 2.69884 R40 1.82735 0.00366 0.00000 0.00384 0.00384 1.83119 R41 1.83135 0.00265 0.00000 0.00280 0.00280 1.83415 R42 2.56888 -0.01379 0.00000 -0.01471 -0.01471 2.55418 R43 2.33192 -0.02537 0.00000 -0.01700 -0.01700 2.31492 R44 2.70496 0.00359 0.00000 0.00478 0.00478 2.70974 R45 2.10958 -0.01466 0.00000 -0.02381 -0.02381 2.08578 R46 2.10936 -0.01479 0.00000 -0.02401 -0.02401 2.08535 R47 2.11235 -0.01734 0.00000 -0.02827 -0.02827 2.08408 R48 2.90518 -0.00172 0.00000 -0.00223 -0.00228 2.90291 R49 2.13909 -0.01822 0.00000 -0.03078 -0.03078 2.10831 R50 2.70250 0.00123 0.00000 0.00106 0.00100 2.70349 R51 2.84674 0.00454 0.00000 0.00741 0.00741 2.85416 R52 2.92205 0.00797 0.00000 0.01342 0.01354 2.93558 R53 2.12429 -0.01902 0.00000 -0.03151 -0.03151 2.09278 R54 2.67607 0.01307 0.00000 0.01546 0.01554 2.69161 R55 2.68064 0.00523 0.00000 0.00671 0.00671 2.68735 R56 2.91546 -0.00133 0.00000 -0.00184 -0.00187 2.91360 R57 2.12967 -0.01752 0.00000 -0.02923 -0.02923 2.10043 R58 2.67028 0.00251 0.00000 0.00317 0.00317 2.67346 R59 2.92585 0.01579 0.00000 0.03042 0.03036 2.95620 R60 2.13187 -0.02112 0.00000 -0.03535 -0.03535 2.09653 R61 2.67039 0.00851 0.00000 0.01075 0.01075 2.68114 R62 2.12425 -0.01904 0.00000 -0.03154 -0.03154 2.09271 R63 2.70063 0.00377 0.00000 0.00499 0.00499 2.70562 R64 1.83326 0.00250 0.00000 0.00266 0.00266 1.83591 R65 1.82811 0.00287 0.00000 0.00302 0.00302 1.83113 R66 2.57818 -0.00951 0.00000 -0.01031 -0.01031 2.56787 R67 2.32647 -0.02987 0.00000 -0.01978 -0.01978 2.30670 R68 2.70606 0.00572 0.00000 0.00763 0.00763 2.71369 R69 2.10954 -0.01478 0.00000 -0.02400 -0.02400 2.08554 R70 2.10979 -0.01531 0.00000 -0.02487 -0.02487 2.08493 R71 2.11267 -0.01746 0.00000 -0.02848 -0.02848 2.08420 R72 2.90842 0.00269 0.00000 0.00494 0.00490 2.91332 R73 2.13485 -0.01869 0.00000 -0.03140 -0.03140 2.10345 R74 2.68073 0.00803 0.00000 0.01126 0.01126 2.69198 R75 2.86887 0.00238 0.00000 0.00400 0.00400 2.87287 R76 2.91783 0.00655 0.00000 0.01239 0.01243 2.93026 R77 2.12533 -0.01726 0.00000 -0.02863 -0.02863 2.09670 R78 2.70789 0.00960 0.00000 0.01303 0.01307 2.72096 R79 2.63940 -0.00258 0.00000 -0.00310 -0.00310 2.63629 R80 2.90432 0.00347 0.00000 0.00554 0.00554 2.90987 R81 2.12982 -0.01799 0.00000 -0.03003 -0.03003 2.09979 R82 2.67878 0.00533 0.00000 0.00682 0.00682 2.68560 R83 2.91204 -0.00044 0.00000 -0.00249 -0.00252 2.90952 R84 2.13330 -0.01932 0.00000 -0.03239 -0.03239 2.10090 R85 2.65569 0.00557 0.00000 0.00687 0.00687 2.66256 R86 2.12444 -0.01792 0.00000 -0.02969 -0.02969 2.09475 R87 1.83429 0.00144 0.00000 0.00153 0.00153 1.83582 R88 1.82605 0.00371 0.00000 0.00389 0.00389 1.82994 R89 1.83495 0.00404 0.00000 0.00430 0.00430 1.83924 R90 2.56456 -0.00994 0.00000 -0.01052 -0.01052 2.55404 R91 2.32976 -0.02705 0.00000 -0.01804 -0.01804 2.31172 R92 1.83855 0.00585 0.00000 0.00627 0.00627 1.84481 A1 2.15833 -0.00662 0.00000 -0.01310 -0.01315 2.14518 A2 2.12265 -0.01694 0.00000 -0.03330 -0.03329 2.08935 A3 2.00087 0.02344 0.00000 0.04587 0.04586 2.04673 A4 1.95648 0.00209 0.00000 -0.00631 -0.00671 1.94978 A5 1.96412 -0.00896 0.00000 -0.01807 -0.01819 1.94593 A6 1.88245 -0.00684 0.00000 -0.01101 -0.01111 1.87134 A7 1.91124 -0.00215 0.00000 -0.00670 -0.00685 1.90440 A8 1.98648 -0.00515 0.00000 -0.02076 -0.02108 1.96540 A9 1.75459 0.02232 0.00000 0.06883 0.06892 1.82351 A10 1.90904 0.00384 0.00000 0.00979 0.00984 1.91888 A11 1.90839 -0.00235 0.00000 -0.00891 -0.00891 1.89948 A12 1.96617 -0.00344 0.00000 -0.00842 -0.00856 1.95762 A13 1.91978 -0.00456 0.00000 -0.01748 -0.01751 1.90227 A14 1.92338 0.00313 0.00000 0.01270 0.01272 1.93610 A15 1.83582 0.00307 0.00000 0.01134 0.01139 1.84722 A16 1.96505 -0.00036 0.00000 -0.00272 -0.00271 1.96234 A17 1.88456 -0.00232 0.00000 -0.01129 -0.01128 1.87327 A18 1.85268 0.00153 0.00000 0.00718 0.00716 1.85984 A19 1.89722 -0.00008 0.00000 0.00102 0.00098 1.89819 A20 1.95309 -0.00019 0.00000 -0.00102 -0.00103 1.95206 A21 1.90945 0.00143 0.00000 0.00677 0.00679 1.91624 A22 2.14429 0.00312 0.00000 0.00480 0.00474 2.14903 A23 2.09790 -0.00750 0.00000 -0.01826 -0.01823 2.07967 A24 2.04084 0.00436 0.00000 0.01349 0.01352 2.05435 A25 1.99692 0.00980 0.00000 0.02115 0.02124 2.01816 A26 2.01046 0.01905 0.00000 0.03736 0.03736 2.04782 A27 1.87474 0.00361 0.00000 0.00970 0.00970 1.88444 A28 1.86783 0.00560 0.00000 0.01503 0.01503 1.88286 A29 2.16359 0.01009 0.00000 0.01966 0.01960 2.18319 A30 2.15213 -0.03009 0.00000 -0.05916 -0.05921 2.09293 A31 1.96691 0.01991 0.00000 0.03891 0.03885 2.00575 A32 2.09042 0.04618 0.00000 0.09056 0.09056 2.18098 A33 1.91962 0.00725 0.00000 0.02044 0.02028 1.93990 A34 1.80295 0.00430 0.00000 0.01028 0.01019 1.81314 A35 1.93394 0.00373 0.00000 0.01040 0.01027 1.94421 A36 1.93687 -0.00569 0.00000 -0.01585 -0.01597 1.92090 A37 1.93082 -0.00227 0.00000 -0.00380 -0.00400 1.92682 A38 1.93616 -0.00677 0.00000 -0.02021 -0.02027 1.91589 A39 1.89446 -0.00111 0.00000 -0.00493 -0.00490 1.88956 A40 1.95787 -0.00133 0.00000 -0.00306 -0.00310 1.95478 A41 1.95547 0.00273 0.00000 0.00750 0.00749 1.96297 A42 1.89502 0.00149 0.00000 0.00545 0.00545 1.90046 A43 1.88261 -0.00215 0.00000 -0.00787 -0.00786 1.87475 A44 1.87619 0.00034 0.00000 0.00276 0.00277 1.87896 A45 1.96044 -0.00036 0.00000 -0.00878 -0.00896 1.95148 A46 1.99367 -0.00357 0.00000 -0.00786 -0.00787 1.98580 A47 1.85966 -0.00550 0.00000 -0.00992 -0.01006 1.84960 A48 1.83219 0.00020 0.00000 0.00154 0.00151 1.83370 A49 1.95305 -0.00306 0.00000 -0.01486 -0.01511 1.93794 A50 1.86467 0.01300 0.00000 0.04206 0.04210 1.90677 A51 1.91843 0.00307 0.00000 0.00675 0.00674 1.92517 A52 1.89167 0.00018 0.00000 -0.00248 -0.00247 1.88920 A53 1.93108 -0.00371 0.00000 -0.00515 -0.00522 1.92586 A54 1.92284 -0.00439 0.00000 -0.01404 -0.01402 1.90882 A55 1.96074 0.00323 0.00000 0.01010 0.01010 1.97084 A56 1.83649 0.00133 0.00000 0.00396 0.00399 1.84048 A57 1.89815 -0.00123 0.00000 -0.00041 -0.00043 1.89772 A58 1.92255 -0.00138 0.00000 -0.00802 -0.00803 1.91453 A59 1.95774 0.00089 0.00000 0.00288 0.00286 1.96060 A60 1.91471 0.00029 0.00000 -0.00248 -0.00250 1.91221 A61 1.93615 0.00151 0.00000 0.00664 0.00663 1.94278 A62 1.83386 -0.00005 0.00000 0.00117 0.00118 1.83505 A63 1.93513 -0.00109 0.00000 -0.00204 -0.00204 1.93308 A64 1.85527 -0.00021 0.00000 0.00117 0.00117 1.85644 A65 1.93770 0.00018 0.00000 -0.00089 -0.00089 1.93681 A66 1.88578 0.00208 0.00000 0.00400 0.00400 1.88979 A67 1.92102 -0.00062 0.00000 -0.00196 -0.00197 1.91905 A68 1.92733 -0.00027 0.00000 -0.00003 -0.00002 1.92730 A69 2.00228 0.00112 0.00000 0.00154 0.00153 2.00381 A70 2.01523 0.00470 0.00000 0.00923 0.00923 2.02446 A71 1.87563 -0.00057 0.00000 -0.00153 -0.00153 1.87410 A72 1.87420 -0.00170 0.00000 -0.00457 -0.00457 1.86963 A73 1.98753 -0.01021 0.00000 -0.02004 -0.02005 1.96748 A74 2.21400 -0.01180 0.00000 -0.02319 -0.02319 2.19081 A75 2.08021 0.02197 0.00000 0.04308 0.04308 2.12328 A76 2.03459 -0.00518 0.00000 -0.01016 -0.01016 2.02443 A77 1.91692 0.00305 0.00000 0.00805 0.00800 1.92492 A78 1.91828 0.00235 0.00000 0.00612 0.00607 1.92435 A79 1.80480 0.00587 0.00000 0.01603 0.01596 1.82076 A80 1.92331 -0.00367 0.00000 -0.01038 -0.01042 1.91289 A81 1.94917 -0.00344 0.00000 -0.00888 -0.00896 1.94021 A82 1.94809 -0.00336 0.00000 -0.00876 -0.00883 1.93926 A83 1.89349 0.00297 0.00000 0.00640 0.00643 1.89992 A84 1.90318 0.00092 0.00000 -0.00115 -0.00121 1.90197 A85 1.98946 -0.00466 0.00000 -0.00612 -0.00614 1.98332 A86 1.91655 -0.00295 0.00000 -0.00736 -0.00737 1.90918 A87 1.88007 -0.00079 0.00000 -0.00468 -0.00468 1.87539 A88 1.88046 0.00438 0.00000 0.01253 0.01262 1.89308 A89 1.96828 -0.00032 0.00000 -0.01030 -0.01061 1.95767 A90 1.98493 -0.00593 0.00000 -0.01258 -0.01285 1.97209 A91 1.88036 -0.00044 0.00000 0.00518 0.00480 1.88516 A92 1.83815 -0.00008 0.00000 -0.00255 -0.00249 1.83566 A93 1.98504 -0.00849 0.00000 -0.03415 -0.03423 1.95080 A94 1.80247 0.01618 0.00000 0.05859 0.05859 1.86106 A95 1.95525 0.00114 0.00000 0.00044 0.00049 1.95574 A96 1.88058 0.00008 0.00000 -0.00051 -0.00060 1.87998 A97 1.94110 0.00154 0.00000 0.00950 0.00947 1.95057 A98 1.89933 -0.00416 0.00000 -0.01458 -0.01460 1.88473 A99 1.86213 0.00096 0.00000 0.00356 0.00348 1.86561 A100 1.92552 0.00031 0.00000 0.00107 0.00109 1.92661 A101 1.98004 0.00179 0.00000 0.00041 0.00034 1.98037 A102 1.88973 -0.00330 0.00000 -0.01427 -0.01423 1.87550 A103 1.90589 -0.00147 0.00000 -0.00030 -0.00034 1.90555 A104 1.90525 0.00054 0.00000 0.00253 0.00248 1.90774 A105 1.94851 0.00161 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-0.98788 D231 1.08197 -0.00041 0.00000 -0.00592 -0.00594 1.07603 D232 -3.10711 -0.00166 0.00000 -0.00845 -0.00846 -3.11557 D233 -3.06202 -0.00132 0.00000 -0.00378 -0.00376 -3.06579 D234 -1.01385 0.00323 0.00000 0.01198 0.01197 -1.00188 D235 1.08025 0.00198 0.00000 0.00945 0.00945 1.08971 D236 1.21854 -0.00220 0.00000 -0.00991 -0.00991 1.20863 D237 -3.01647 0.00235 0.00000 0.00585 0.00582 -3.01065 D238 -0.92237 0.00110 0.00000 0.00332 0.00331 -0.91906 D239 0.86388 0.00360 0.00000 0.01697 0.01695 0.88083 D240 -1.29570 0.00060 0.00000 0.00783 0.00783 -1.28787 D241 2.93960 0.00049 0.00000 0.00574 0.00576 2.94536 D242 0.00691 0.00040 0.00000 0.00280 0.00287 0.00978 D243 -3.13288 -0.00012 0.00000 -0.00107 -0.00114 -3.13402 Item Value Threshold Converged? Maximum Force 0.046175 0.000450 NO RMS Force 0.007522 0.000300 NO Maximum Displacement 1.238560 0.001800 NO RMS Displacement 0.144456 0.001200 NO Predicted change in Energy=-4.291462D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 17:41:19 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 -7.476937 0.232841 0.885783 2 6 0 -5.587125 -0.023978 -0.569210 3 6 0 -6.318264 0.784057 -1.649399 4 6 0 -7.835441 0.518584 -1.568371 5 6 0 -8.309822 0.342080 -0.160329 6 1 0 -5.949113 0.466356 -2.645200 7 1 0 -8.351718 1.402319 -2.012837 8 1 0 -9.388239 0.318464 0.013162 9 1 0 -5.660174 -1.114367 -0.753038 10 8 0 -6.103648 0.270850 0.757797 11 8 0 -4.254976 0.431729 -0.537795 12 8 0 -6.042108 2.167581 -1.558931 13 1 0 -6.135741 2.431164 -0.630882 14 8 0 -8.088987 -0.640149 -2.363731 15 1 0 -9.031101 -0.850973 -2.290031 16 6 0 -8.033530 0.150033 2.270169 17 8 0 -7.445403 -0.503293 3.314621 18 8 0 -9.125953 0.643201 2.519539 19 6 0 -6.194174 -1.202510 3.247384 20 1 0 -5.349423 -0.498903 3.157485 21 1 0 -6.138698 -1.740294 4.211471 22 1 0 -6.181898 -1.927228 2.414067 23 6 0 -2.291153 -1.010581 -0.744738 24 6 0 -0.927291 0.958274 -0.793469 25 6 0 -1.824897 1.665912 0.241096 26 6 0 -2.548997 0.628758 1.118206 27 6 0 -3.306870 -0.353765 0.200501 28 1 0 -1.551097 -1.575131 -0.126063 29 1 0 -2.575377 2.272419 -0.307162 30 1 0 -1.806965 0.070925 1.728074 31 1 0 -3.818484 -1.129114 0.803198 32 1 0 -0.537264 1.665487 -1.552452 33 8 0 -1.593442 -0.045870 -1.534587 34 8 0 0.137783 0.365934 -0.049749 35 8 0 -1.071161 2.590779 0.993071 36 1 0 -0.443425 2.084054 1.529900 37 8 0 -3.416913 1.230060 2.053294 38 1 0 -4.129084 1.655665 1.549588 39 6 0 -2.936584 -1.997647 -1.690915 40 8 0 -2.145145 -2.307758 -2.741776 41 8 0 -4.026366 -2.532548 -1.526934 42 6 0 -2.682653 -3.253886 -3.675635 43 1 0 -2.867834 -4.220983 -3.176952 44 1 0 -3.624671 -2.872957 -4.106041 45 1 0 -1.901933 -3.347646 -4.448909 46 6 0 2.480259 0.593776 -0.609758 47 6 0 3.569050 -0.917900 0.856353 48 6 0 2.889330 -2.008536 -0.016389 49 6 0 1.412431 -1.677533 -0.310293 50 6 0 1.191204 -0.215000 -0.819474 51 1 0 3.244709 0.251359 -1.346701 52 1 0 2.920647 -2.963805 0.550987 53 1 0 1.058351 -2.391970 -1.081688 54 1 0 0.923909 -0.222582 -1.894122 55 1 0 3.509561 -1.150765 1.937409 56 8 0 2.963154 0.363600 0.717091 57 8 0 4.915457 -0.781161 0.419532 58 8 0 3.534103 -2.156706 -1.266901 59 1 0 4.411184 -2.534067 -1.087500 60 8 0 0.632027 -1.968548 0.838301 61 1 0 0.747415 -1.241305 1.468181 62 6 0 2.300043 2.080971 -0.801971 63 8 0 3.185586 2.807737 -0.071132 64 8 0 1.511670 2.618361 -1.563331 65 6 0 3.059559 4.235097 -0.165574 66 1 0 3.269960 4.568015 -1.196533 67 1 0 2.041359 4.546029 0.123996 68 1 0 3.811368 4.622328 0.542413 69 6 0 7.187847 -1.354257 0.924217 70 6 0 7.384097 0.539043 -0.580025 71 6 0 6.669158 1.528602 0.376047 72 6 0 6.235531 0.844878 1.685849 73 6 0 5.918983 -0.640166 1.430955 74 1 0 7.804206 -1.669371 1.795874 75 1 0 5.770610 1.933392 -0.137212 76 1 0 7.070765 0.914629 2.416263 77 1 0 5.582493 -1.114914 2.374433 78 1 0 6.688816 0.108347 -1.329778 79 8 0 8.040447 -0.509315 0.157111 80 8 0 8.413450 1.154538 -1.292634 81 1 0 9.066297 1.441711 -0.633026 82 8 0 7.561749 2.576639 0.729022 83 1 0 7.630557 3.162533 -0.038909 84 8 0 5.148420 1.488425 2.309727 85 1 0 4.444705 1.615740 1.649529 86 6 0 6.845883 -2.594668 0.114514 87 8 0 7.542502 -2.781642 -1.028477 88 8 0 5.995702 -3.418772 0.421976 89 1 0 8.183671 -2.053409 -1.136224 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1290619 0.0225314 0.0216460 Leave Link 202 at Sat Mar 29 17:41:19 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 7748.2539125482 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 17:41:19 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 711 711 711 711 711 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 17:41:21 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 17:41:21 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9-213031/Gau-37574.chk" B after Tr= 0.005163 0.006956 -0.017123 Rot= 1.000000 0.000499 0.000596 0.000201 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= -2856.84952476802 Leave Link 401 at Sat Mar 29 17:41:27 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= -2856.88375231026 DIIS: error= 5.86D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.88375231026 IErMin= 1 ErrMin= 5.86D-03 ErrMax= 5.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-02 BMatP= 3.69D-02 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.86D-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=3.81D-04 MaxDP=2.97D-02 OVMax= 4.44D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.81D-04 CP: 9.99D-01 E= -2856.94491706591 Delta-E= -0.061164755651 Rises=F Damp=F DIIS: error= 8.58D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94491706591 IErMin= 2 ErrMin= 8.58D-04 ErrMax= 8.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-03 BMatP= 3.69D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.58D-03 Coeff-Com: -0.105D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.104D-01 0.101D+01 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=9.34D-05 MaxDP=9.37D-03 DE=-6.12D-02 OVMax= 1.20D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 9.17D-05 CP: 9.99D-01 1.04D+00 E= -2856.94396145061 Delta-E= 0.000955615298 Rises=F Damp=F DIIS: error= 1.65D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.94491706591 IErMin= 2 ErrMin= 8.58D-04 ErrMax= 1.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-03 BMatP= 1.31D-03 IDIUse=3 WtCom= 1.98D-01 WtEn= 8.02D-01 Coeff-Com: -0.401D-01 0.637D+00 0.403D+00 Coeff-En: 0.000D+00 0.638D+00 0.362D+00 Coeff: -0.794D-02 0.638D+00 0.370D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.93D-05 MaxDP=6.55D-03 DE= 9.56D-04 OVMax= 8.52D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.56D-05 CP: 9.99D-01 1.06D+00 4.23D-01 E= -2856.94615566223 Delta-E= -0.002194211615 Rises=F Damp=F DIIS: error= 4.13D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94615566223 IErMin= 4 ErrMin= 4.13D-04 ErrMax= 4.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-04 BMatP= 1.31D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.13D-03 Coeff-Com: -0.215D-01 0.273D+00 0.210D+00 0.538D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.214D-01 0.272D+00 0.209D+00 0.540D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=2.04D-03 DE=-2.19D-03 OVMax= 2.56D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.11D-05 CP: 9.99D-01 1.07D+00 4.49D-01 6.31D-01 E= -2856.94622152053 Delta-E= -0.000065858305 Rises=F Damp=F DIIS: error= 2.20D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94622152053 IErMin= 5 ErrMin= 2.20D-04 ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-05 BMatP= 1.00D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 Coeff-Com: -0.733D-02 0.761D-01 0.730D-01 0.352D+00 0.507D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.203D+00 0.797D+00 Coeff: -0.731D-02 0.760D-01 0.729D-01 0.351D+00 0.507D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.82D-06 MaxDP=9.04D-04 DE=-6.59D-05 OVMax= 7.64D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.94629295328 Delta-E= -0.000071432751 Rises=F Damp=F DIIS: error= 6.09D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94629295328 IErMin= 1 ErrMin= 6.09D-05 ErrMax= 6.09D-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= 0.200 Goal= None Shift= 0.000 RMSDP=5.82D-06 MaxDP=9.04D-04 DE=-7.14D-05 OVMax= 3.90D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 E= -2856.94629710552 Delta-E= -0.000004152234 Rises=F Damp=F DIIS: error= 8.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94629710552 IErMin= 1 ErrMin= 6.09D-05 ErrMax= 8.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-06 BMatP= 8.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.389D+00 0.611D+00 Coeff: 0.389D+00 0.611D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=6.47D-04 DE=-4.15D-06 OVMax= 4.82D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.90D-06 CP: 1.00D+00 9.83D-01 E= -2856.94629801411 Delta-E= -0.000000908591 Rises=F Damp=F DIIS: error= 8.66D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.94629801411 IErMin= 1 ErrMin= 6.09D-05 ErrMax= 8.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-06 BMatP= 4.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-01 0.461D+00 0.516D+00 Coeff: 0.229D-01 0.461D+00 0.516D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=3.92D-04 DE=-9.09D-07 OVMax= 3.67D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.90D-07 CP: 1.00D+00 9.99D-01 5.34D-01 E= -2856.94630046013 Delta-E= -0.000002446021 Rises=F Damp=F DIIS: error= 2.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94630046013 IErMin= 4 ErrMin= 2.42D-05 ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 3.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-02 0.274D+00 0.340D+00 0.390D+00 Coeff: -0.389D-02 0.274D+00 0.340D+00 0.390D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.57D-07 MaxDP=7.16D-05 DE=-2.45D-06 OVMax= 1.11D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.91D-07 CP: 1.00D+00 1.00D+00 5.54D-01 4.18D-01 E= -2856.94630065750 Delta-E= -0.000000197371 Rises=F Damp=F DIIS: error= 2.33D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94630065750 IErMin= 5 ErrMin= 2.33D-06 ErrMax= 2.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-09 BMatP= 2.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-02 0.140D+00 0.176D+00 0.227D+00 0.461D+00 Coeff: -0.322D-02 0.140D+00 0.176D+00 0.227D+00 0.461D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=9.03D-08 MaxDP=1.15D-05 DE=-1.97D-07 OVMax= 1.12D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.03D-08 CP: 1.00D+00 1.00D+00 5.52D-01 4.37D-01 6.62D-01 E= -2856.94630066273 Delta-E= -0.000000005233 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.94630066273 IErMin= 6 ErrMin= 2.94D-07 ErrMax= 2.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 6.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.998D-03 0.363D-01 0.456D-01 0.633D-01 0.182D+00 0.674D+00 Coeff: -0.998D-03 0.363D-01 0.456D-01 0.633D-01 0.182D+00 0.674D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=2.14D-06 DE=-5.23D-09 OVMax= 3.16D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.79D-08 CP: 1.00D+00 1.00D+00 5.52D-01 4.40D-01 6.89D-01 CP: 9.45D-01 E= -2856.94630066260 Delta-E= 0.000000000127 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.94630066273 IErMin= 7 ErrMin= 1.36D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-11 BMatP= 1.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-03 0.194D-02 0.239D-02 0.563D-02 0.418D-01 0.381D+00 Coeff-Com: 0.568D+00 Coeff: -0.137D-03 0.194D-02 0.239D-02 0.563D-02 0.418D-01 0.381D+00 Coeff: 0.568D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.19D-06 DE= 1.27D-10 OVMax= 2.97D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.73D-09 CP: 1.00D+00 1.00D+00 5.52D-01 4.40D-01 6.97D-01 CP: 9.97D-01 6.93D-01 E= -2856.94630066273 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 7.74D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.94630066273 IErMin= 8 ErrMin= 7.74D-08 ErrMax= 7.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 4.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.668D-04-0.451D-02-0.571D-02-0.648D-02-0.208D-02 0.136D+00 Coeff-Com: 0.373D+00 0.509D+00 Coeff: 0.668D-04-0.451D-02-0.571D-02-0.648D-02-0.208D-02 0.136D+00 Coeff: 0.373D+00 0.509D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=4.13D-09 MaxDP=4.83D-07 DE=-1.31D-10 OVMax= 8.92D-07 SCF Done: E(RB3LYP) = -2856.94630066 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0088 KE= 2.831950712187D+03 PE=-2.218917595457D+04 EE= 8.752025029175D+03 Leave Link 502 at Sat Mar 29 17:44:45 2014, MaxMem= 1048576000 cpu: 1582.1 (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 17:44:46 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 17:44:46 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 17:45:40 2014, MaxMem= 1048576000 cpu: 431.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.59703556D+00-2.08557186D-01-7.63391779D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008828974 -0.000021786 -0.002590034 2 6 0.013998896 0.002794987 -0.000991887 3 6 -0.000446454 -0.000302384 -0.005719248 4 6 -0.001735588 0.004722266 -0.008560987 5 6 -0.007116800 0.000208203 0.001120649 6 1 -0.004174368 0.000965251 0.009462866 7 1 0.006053090 -0.005990546 0.003371669 8 1 0.005733600 0.000406831 0.002457018 9 1 -0.000217093 0.009219849 0.002794805 10 8 -0.009070098 -0.001169827 0.000986247 11 8 -0.008638098 -0.010294895 -0.002639299 12 8 0.000902944 0.001814729 0.001452702 13 1 -0.000482341 0.000789860 0.001581437 14 8 0.001231532 -0.003136176 -0.001886421 15 1 -0.001800738 -0.001458395 0.000227509 16 6 -0.024462102 0.000680816 0.027833925 17 8 0.003923977 0.006054712 -0.014559613 18 8 0.013867769 -0.003905397 -0.011045204 19 6 0.004827436 -0.002419184 0.000988270 20 1 -0.004467099 -0.004806691 -0.000366625 21 1 0.001070252 0.003177817 -0.008466112 22 1 0.000850437 0.003829467 0.004998483 23 6 0.007478955 -0.001613080 0.005074979 24 6 0.001511032 -0.004051879 -0.008487976 25 6 -0.000214151 0.003987766 -0.004398797 26 6 -0.002304523 -0.003039869 0.003209105 27 6 0.003008013 -0.005794810 0.004317150 28 1 -0.007514580 0.003741092 -0.004148580 29 1 0.006024189 -0.007502937 0.003993910 30 1 -0.005450952 0.003448469 -0.006775716 31 1 0.003770831 0.006320062 -0.004425746 32 1 -0.003116227 -0.007150374 0.009008962 33 8 -0.005737027 0.005602194 -0.000678542 34 8 0.003289356 0.008124589 -0.000714133 35 8 -0.000455599 0.004474863 0.001731566 36 1 0.001810638 -0.001331769 -0.000502142 37 8 -0.000000377 0.000618320 0.004217637 38 1 -0.001589757 -0.001121923 -0.001158501 39 6 -0.011012264 -0.020510591 -0.015824041 40 8 -0.000024249 0.008376239 0.010822493 41 8 0.011967923 0.009723028 0.004099458 42 6 -0.000080949 -0.003325385 -0.004142521 43 1 0.000566749 0.005588124 -0.004234068 44 1 0.005778016 -0.003459104 0.002169709 45 1 -0.007233744 -0.000831225 0.004716407 46 6 0.006679232 -0.005797056 -0.004255218 47 6 0.006326054 0.011369637 -0.002538388 48 6 0.001358346 -0.009090891 0.000061010 49 6 -0.003519345 -0.012639344 -0.002754071 50 6 -0.001710729 0.004532415 -0.008621393 51 1 -0.006965369 0.003168072 0.005644771 52 1 -0.001495056 0.007840816 -0.004330794 53 1 0.005095480 0.007005794 0.006663687 54 1 0.001566348 0.000137647 0.009305213 55 1 0.002587073 0.001571242 -0.009089482 56 8 -0.007835850 -0.005863899 0.003894998 57 8 -0.002394792 -0.007055123 0.010941937 58 8 -0.000953837 0.000157811 -0.002188623 59 1 0.000716715 -0.000178443 0.000429036 60 8 -0.000190353 -0.002883221 0.003284010 61 1 -0.002142111 0.002854197 -0.000481802 62 6 -0.004092802 0.027633771 -0.007423813 63 8 -0.002890430 -0.012337254 0.000403881 64 8 0.009302383 -0.013699884 0.006712470 65 6 0.000982945 0.006607690 0.000431762 66 1 -0.001690536 -0.000857639 0.006812199 67 1 0.006693034 -0.001375253 -0.002208437 68 1 -0.006276370 -0.000959859 -0.005991349 69 6 0.007577269 -0.000176643 0.009078621 70 6 0.007230932 -0.001055571 -0.010801177 71 6 -0.001703357 0.001685000 -0.000185775 72 6 -0.001693562 -0.000610741 0.007041550 73 6 0.002853275 -0.003441786 0.005148259 74 1 -0.007057121 0.001659014 -0.007031051 75 1 0.006660567 -0.003782135 0.003479049 76 1 -0.004896322 -0.001794890 -0.009190425 77 1 0.002174679 0.003498573 -0.007803664 78 1 0.004685944 0.003314000 0.006814698 79 8 -0.001187675 0.000503024 0.001993024 80 8 -0.007114000 -0.001630184 -0.006446371 81 1 -0.001024228 0.002387391 0.003203315 82 8 -0.000589806 0.001517590 0.002715029 83 1 0.000809480 0.001059171 -0.001340615 84 8 0.000459471 0.003627832 0.001567969 85 1 -0.002906287 -0.002058622 -0.000739951 86 6 -0.012673686 -0.031455729 -0.012338265 87 8 -0.001052074 0.004438217 0.005834700 88 8 0.010112889 0.016810958 0.003065784 89 1 0.001034151 0.003932997 0.002912929 ------------------------------------------------------------------- Cartesian Forces: Max 0.031455729 RMS 0.006549457 Leave Link 716 at Sat Mar 29 17:45:40 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024017013 RMS 0.003801161 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 = .38012D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.56D-02 DEPred=-4.29D-02 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 5.0454D-01 1.1051D+00 Trust test= 8.29D-01 RLast= 3.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00313 0.00324 0.00456 0.00487 0.00521 Eigenvalues --- 0.00521 0.00526 0.00582 0.00639 0.00680 Eigenvalues --- 0.00916 0.00984 0.01019 0.01022 0.01033 Eigenvalues --- 0.01258 0.01259 0.01269 0.01276 0.01291 Eigenvalues --- 0.01304 0.01343 0.01367 0.01372 0.01396 Eigenvalues --- 0.01419 0.01444 0.01450 0.01460 0.01518 Eigenvalues --- 0.01519 0.01558 0.01575 0.01587 0.01597 Eigenvalues --- 0.01609 0.01621 0.01735 0.01818 0.02164 Eigenvalues --- 0.02202 0.02229 0.02259 0.02292 0.02804 Eigenvalues --- 0.02986 0.03062 0.03229 0.03429 0.03587 Eigenvalues --- 0.04193 0.04298 0.04426 0.04428 0.04436 Eigenvalues --- 0.04530 0.04656 0.04657 0.04736 0.04785 Eigenvalues --- 0.04810 0.04878 0.04899 0.04965 0.04997 Eigenvalues --- 0.05008 0.05180 0.05283 0.05363 0.05467 Eigenvalues --- 0.05529 0.05672 0.05902 0.06078 0.06162 Eigenvalues --- 0.06374 0.06400 0.06464 0.06515 0.06611 Eigenvalues --- 0.06668 0.06731 0.06761 0.06956 0.06988 Eigenvalues --- 0.07045 0.07108 0.07172 0.07248 0.07489 Eigenvalues --- 0.07737 0.08179 0.08356 0.08612 0.09404 Eigenvalues --- 0.09425 0.09493 0.09857 0.10067 0.10248 Eigenvalues --- 0.10266 0.10278 0.10798 0.10805 0.10848 Eigenvalues --- 0.11027 0.11095 0.11106 0.12231 0.12538 Eigenvalues --- 0.12901 0.14869 0.15190 0.15293 0.15573 Eigenvalues --- 0.15902 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 0.16080 Eigenvalues --- 0.16264 0.16783 0.16958 0.17218 0.17324 Eigenvalues --- 0.17671 0.17773 0.18563 0.18986 0.19181 Eigenvalues --- 0.19401 0.19604 0.19774 0.19850 0.19918 Eigenvalues --- 0.20176 0.20401 0.20670 0.21424 0.23492 Eigenvalues --- 0.24971 0.24973 0.24978 0.24991 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.26094 0.26218 Eigenvalues --- 0.26521 0.26696 0.27087 0.27404 0.27587 Eigenvalues --- 0.27598 0.27828 0.27885 0.28013 0.28149 Eigenvalues --- 0.28391 0.28504 0.28624 0.30183 0.30405 Eigenvalues --- 0.30498 0.30528 0.30615 0.30688 0.30727 Eigenvalues --- 0.30764 0.30811 0.30860 0.30865 0.30880 Eigenvalues --- 0.30998 0.31072 0.31111 0.31144 0.31150 Eigenvalues --- 0.31186 0.31369 0.31493 0.31564 0.31690 Eigenvalues --- 0.31719 0.31779 0.31864 0.31910 0.31931 Eigenvalues --- 0.31939 0.31947 0.32397 0.33513 0.33933 Eigenvalues --- 0.37229 0.38206 0.38361 0.39802 0.39965 Eigenvalues --- 0.40619 0.40683 0.40779 0.40832 0.41127 Eigenvalues --- 0.41491 0.41598 0.42016 0.42204 0.42324 Eigenvalues --- 0.42391 0.42821 0.43448 0.43500 0.43535 Eigenvalues --- 0.44160 0.44439 0.44582 0.44736 0.46079 Eigenvalues --- 0.46788 0.48793 0.52001 0.52739 0.52930 Eigenvalues --- 0.53165 0.53233 0.53347 0.53462 0.53554 Eigenvalues --- 0.53676 0.53909 0.53987 0.54019 0.54132 Eigenvalues --- 0.54352 0.58235 0.87329 0.89525 0.89788 Eigenvalues --- 0.90459 RFO step: Lambda=-3.93432160D-02 EMin= 3.13405986D-03 Quartic linear search produced a step of 0.61113. Iteration 1 RMS(Cart)= 0.25392047 RMS(Int)= 0.01042767 Iteration 2 RMS(Cart)= 0.03664638 RMS(Int)= 0.00036671 Iteration 3 RMS(Cart)= 0.00081548 RMS(Int)= 0.00027309 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00027309 ITry= 1 IFail=0 DXMaxC= 1.70D+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 2.53532 -0.00146 -0.00514 -0.00037 -0.00564 2.52968 R2 2.60738 -0.00633 -0.00005 -0.01824 -0.01829 2.58909 R3 2.82397 0.00091 0.01150 -0.00227 0.00923 2.83320 R4 2.89954 -0.00114 -0.00407 -0.00580 -0.00961 2.88993 R5 2.09417 -0.00952 -0.01955 -0.03127 -0.05083 2.04334 R6 2.74802 -0.00036 0.01115 -0.00760 0.00359 2.75161 R7 2.66128 -0.01069 0.00057 -0.03404 -0.03346 2.62782 R8 2.91463 -0.00016 -0.00180 0.00068 -0.00118 2.91345 R9 2.09481 -0.01017 -0.02108 -0.03350 -0.05458 2.04023 R10 2.67153 0.00283 0.00562 0.00616 0.01178 2.68331 R11 2.82751 0.00369 0.00514 0.01404 0.01904 2.84655 R12 2.10862 -0.00889 -0.01705 -0.03039 -0.04744 2.06117 R13 2.69877 0.00475 0.00864 0.01129 0.01993 2.71870 R14 2.06460 -0.00528 -0.01015 -0.01622 -0.02638 2.03822 R15 2.71292 0.00127 0.00343 0.00260 0.00603 2.71895 R16 1.83169 0.00178 0.00282 0.00330 0.00612 1.83781 R17 1.82968 0.00209 0.00352 0.00373 0.00725 1.83693 R18 2.57974 -0.01343 0.00272 -0.03768 -0.03496 2.54478 R19 2.31350 -0.01620 -0.01071 -0.02135 -0.03206 2.28143 R20 2.71161 0.00224 0.01225 0.00131 0.01356 2.72517 R21 2.08449 -0.00646 -0.01936 -0.01764 -0.03700 2.04749 R22 2.08877 -0.00888 -0.01681 -0.02934 -0.04615 2.04262 R23 2.08709 -0.00627 -0.01417 -0.01929 -0.03346 2.05362 R24 2.90094 -0.00032 -0.00011 -0.00226 -0.00238 2.89856 R25 2.11207 -0.00916 -0.01931 -0.03085 -0.05016 2.06190 R26 2.69995 0.00067 0.00108 0.00067 0.00173 2.70168 R27 2.85726 0.00441 0.00281 0.01756 0.02037 2.87763 R28 2.91335 -0.00071 -0.00237 -0.00139 -0.00376 2.90959 R29 2.09438 -0.01183 -0.02343 -0.03979 -0.06322 2.03116 R30 2.67336 0.00072 0.00419 -0.00076 0.00340 2.67676 R31 2.69799 0.00083 0.00596 -0.00025 0.00571 2.70370 R32 2.90879 0.00072 0.00178 0.00383 0.00563 2.91441 R33 2.09722 -0.01015 -0.02090 -0.03364 -0.05454 2.04268 R34 2.66509 0.00344 0.00468 0.00848 0.01316 2.67825 R35 2.91650 -0.00307 0.00126 -0.01380 -0.01252 2.90398 R36 2.09898 -0.00909 -0.01881 -0.02999 -0.04880 2.05018 R37 2.66527 0.00279 0.00372 0.00694 0.01066 2.67593 R38 2.09253 -0.00858 -0.01887 -0.02737 -0.04623 2.04630 R39 2.69884 0.00031 0.00255 -0.00026 0.00229 2.70113 R40 1.83119 0.00160 0.00235 0.00305 0.00540 1.83659 R41 1.83415 0.00127 0.00171 0.00253 0.00425 1.83840 R42 2.55418 -0.00928 -0.00899 -0.02041 -0.02939 2.52478 R43 2.31492 -0.01435 -0.01039 -0.01853 -0.02892 2.28600 R44 2.70974 0.00267 0.00292 0.00763 0.01055 2.72029 R45 2.08578 -0.00691 -0.01455 -0.02181 -0.03636 2.04942 R46 2.08535 -0.00697 -0.01467 -0.02196 -0.03664 2.04871 R47 2.08408 -0.00835 -0.01728 -0.02665 -0.04393 2.04015 R48 2.90291 0.00048 -0.00139 0.00402 0.00248 2.90538 R49 2.10831 -0.00947 -0.01881 -0.03223 -0.05104 2.05727 R50 2.70349 0.00063 0.00061 0.00113 0.00147 2.70496 R51 2.85416 0.00485 0.00453 0.01839 0.02292 2.87708 R52 2.93558 0.00174 0.00827 0.00174 0.01043 2.94601 R53 2.09278 -0.00934 -0.01926 -0.03054 -0.04980 2.04298 R54 2.69161 0.00069 0.00950 -0.00515 0.00466 2.69628 R55 2.68735 -0.00392 0.00410 -0.01488 -0.01078 2.67657 R56 2.91360 -0.00082 -0.00114 -0.00143 -0.00268 2.91092 R57 2.10043 -0.00899 -0.01786 -0.03005 -0.04792 2.05252 R58 2.67346 0.00146 0.00194 0.00371 0.00565 2.67910 R59 2.95620 0.00479 0.01855 0.01688 0.03523 2.99143 R60 2.09653 -0.01077 -0.02160 -0.03602 -0.05763 2.03890 R61 2.68114 0.00355 0.00657 0.00813 0.01470 2.69584 R62 2.09271 -0.00941 -0.01927 -0.03081 -0.05009 2.04263 R63 2.70562 -0.00110 0.00305 -0.00526 -0.00221 2.70341 R64 1.83591 0.00079 0.00162 0.00132 0.00294 1.83885 R65 1.83113 0.00157 0.00185 0.00323 0.00508 1.83621 R66 2.56787 -0.00712 -0.00630 -0.01628 -0.02258 2.54529 R67 2.30670 -0.01623 -0.01209 -0.02048 -0.03257 2.27413 R68 2.71369 0.00348 0.00466 0.00954 0.01420 2.72788 R69 2.08554 -0.00695 -0.01467 -0.02191 -0.03658 2.04896 R70 2.08493 -0.00714 -0.01520 -0.02245 -0.03765 2.04728 R71 2.08420 -0.00846 -0.01740 -0.02704 -0.04444 2.03976 R72 2.91332 0.00023 0.00299 0.00074 0.00366 2.91698 R73 2.10345 -0.00989 -0.01919 -0.03359 -0.05278 2.05067 R74 2.69198 0.00479 0.00688 0.01332 0.02024 2.71223 R75 2.87287 0.00599 0.00244 0.02519 0.02764 2.90050 R76 2.93026 0.00278 0.00760 0.00944 0.01718 2.94743 R77 2.09670 -0.00883 -0.01750 -0.02928 -0.04678 2.04992 R78 2.72096 0.00351 0.00798 0.00726 0.01528 2.73623 R79 2.63629 -0.00402 -0.00190 -0.01127 -0.01317 2.62313 R80 2.90987 0.00020 0.00339 -0.00106 0.00234 2.91221 R81 2.09979 -0.00837 -0.01835 -0.02709 -0.04544 2.05435 R82 2.68560 0.00238 0.00417 0.00567 0.00984 2.69544 R83 2.90952 -0.00172 -0.00154 -0.00910 -0.01080 2.89872 R84 2.10090 -0.00983 -0.01980 -0.03292 -0.05272 2.04818 R85 2.66256 0.00297 0.00420 0.00721 0.01140 2.67396 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-0.05549 1.60677 D211 -0.45124 -0.00325 -0.01864 -0.03785 -0.05625 -0.50749 D212 1.09418 -0.00074 -0.00511 0.00215 -0.00270 1.09148 D213 -1.08626 0.00114 0.00560 0.02748 0.03298 -1.05327 D214 -3.08200 -0.00043 0.00224 0.02113 0.02349 -3.05851 D215 1.10271 -0.00130 -0.00251 -0.02659 -0.02882 1.07389 D216 -3.03441 -0.00271 -0.01229 -0.04574 -0.05776 -3.09217 D217 -0.99389 -0.00100 -0.00521 -0.04331 -0.04906 -1.04295 D218 -0.53234 0.00045 0.00213 0.01088 0.01312 -0.51923 D219 1.54835 -0.00013 -0.00265 -0.00587 -0.00830 1.54004 D220 -2.70680 0.00062 -0.00088 0.00480 0.00392 -2.70288 D221 1.56599 -0.00047 -0.00162 -0.00362 -0.00523 1.56076 D222 -2.63651 -0.00105 -0.00640 -0.02038 -0.02665 -2.66316 D223 -0.60847 -0.00030 -0.00463 -0.00971 -0.01443 -0.62289 D224 -2.62535 -0.00110 -0.00500 -0.00892 -0.01388 -2.63924 D225 -0.54466 -0.00167 -0.00978 -0.02568 -0.03530 -0.57997 D226 1.48338 -0.00093 -0.00800 -0.01501 -0.02308 1.46030 D227 1.30827 -0.00123 -0.00692 -0.01327 -0.02028 1.28800 D228 -2.85690 0.00099 0.00328 0.00419 0.00758 -2.84932 D229 -0.78359 -0.00065 -0.00475 -0.00785 -0.01261 -0.79620 D230 -0.98788 -0.00293 -0.01325 -0.03179 -0.04484 -1.03272 D231 1.07603 -0.00050 -0.00363 -0.01313 -0.01679 1.05924 D232 -3.11557 -0.00039 -0.00517 -0.00408 -0.00932 -3.12489 D233 -3.06579 -0.00059 -0.00230 -0.00087 -0.00295 -3.06873 D234 -1.00188 0.00183 0.00731 0.01779 0.02511 -0.97678 D235 1.08971 0.00195 0.00578 0.02684 0.03257 1.12228 D236 1.20863 -0.00186 -0.00606 -0.02155 -0.02744 1.18118 D237 -3.01065 0.00056 0.00356 -0.00290 0.00061 -3.01004 D238 -0.91906 0.00068 0.00202 0.00616 0.00807 -0.91099 D239 0.88083 0.00242 0.01036 0.04504 0.05531 0.93614 D240 -1.28787 0.00157 0.00479 0.03944 0.04421 -1.24366 D241 2.94536 0.00087 0.00352 0.03071 0.03434 2.97969 D242 0.00978 0.00014 0.00175 0.00175 0.00365 0.01343 D243 -3.13402 0.00003 -0.00070 0.00133 0.00049 -3.13354 Item Value Threshold Converged? Maximum Force 0.024017 0.000450 NO RMS Force 0.003801 0.000300 NO Maximum Displacement 1.696073 0.001800 NO RMS Displacement 0.277842 0.001200 NO Predicted change in Energy=-2.656144D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 17:45:41 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 -7.478025 0.376469 1.021569 2 6 0 -5.646574 -0.032039 -0.479255 3 6 0 -6.474307 0.595949 -1.601397 4 6 0 -7.964290 0.243919 -1.419826 5 6 0 -8.371316 0.270344 0.030230 6 1 0 -6.153343 0.153254 -2.532325 7 1 0 -8.525315 1.009460 -1.957303 8 1 0 -9.415959 0.228045 0.295313 9 1 0 -5.721004 -1.110388 -0.507705 10 8 0 -6.125429 0.439251 0.812557 11 8 0 -4.318495 0.364703 -0.591124 12 8 0 -6.261558 1.996332 -1.700938 13 1 0 -6.329203 2.379710 -0.809727 14 8 0 -8.165042 -1.049478 -2.016991 15 1 0 -9.086560 -1.321459 -1.869563 16 6 0 -7.923086 0.479417 2.449547 17 8 0 -7.069846 0.080144 3.411838 18 8 0 -9.016902 0.921609 2.705602 19 6 0 -5.764351 -0.465212 3.132706 20 1 0 -5.085819 0.292067 2.758460 21 1 0 -5.402368 -0.842771 4.078634 22 1 0 -5.815840 -1.287909 2.424537 23 6 0 -2.354616 -1.066491 -0.849296 24 6 0 -0.990332 0.899355 -0.955808 25 6 0 -1.847201 1.620817 0.100562 26 6 0 -2.563464 0.599987 1.007964 27 6 0 -3.331071 -0.397336 0.126132 28 1 0 -1.612382 -1.605244 -0.258227 29 1 0 -2.601941 2.189938 -0.423748 30 1 0 -1.815387 0.057714 1.576597 31 1 0 -3.804521 -1.140308 0.755746 32 1 0 -0.642334 1.590040 -1.702227 33 8 0 -1.699549 -0.096850 -1.670654 34 8 0 0.122915 0.364214 -0.233788 35 8 0 -1.065866 2.567842 0.808592 36 1 0 -0.406566 2.065277 1.315841 37 8 0 -3.413330 1.192405 1.973338 38 1 0 -4.155635 1.586722 1.483528 39 6 0 -3.015505 -2.098576 -1.753105 40 8 0 -2.238915 -2.393920 -2.799399 41 8 0 -4.075378 -2.622824 -1.497749 42 6 0 -2.773646 -3.388301 -3.692412 43 1 0 -2.916825 -4.332672 -3.178781 44 1 0 -3.726204 -3.066654 -4.098018 45 1 0 -2.047864 -3.498265 -4.484047 46 6 0 2.478684 0.631356 -0.696568 47 6 0 3.573472 -0.982700 0.646340 48 6 0 2.924398 -2.004073 -0.336441 49 6 0 1.441494 -1.676300 -0.594062 50 6 0 1.201770 -0.166899 -1.006520 51 1 0 3.256856 0.358651 -1.407387 52 1 0 2.951043 -2.979128 0.141335 53 1 0 1.133595 -2.321314 -1.402310 54 1 0 0.956620 -0.115559 -2.058013 55 1 0 3.486520 -1.319445 1.669969 56 8 0 2.910243 0.280366 0.622327 57 8 0 4.947746 -0.844826 0.332502 58 8 0 3.574914 -2.041795 -1.595544 59 1 0 4.456925 -2.422589 -1.440838 60 8 0 0.644533 -2.062900 0.524201 61 1 0 0.702676 -1.354582 1.186823 62 6 0 2.312950 2.141109 -0.802091 63 8 0 3.143041 2.787849 0.038652 64 8 0 1.583146 2.675655 -1.595728 65 6 0 3.028221 4.226580 0.012979 66 1 0 3.308585 4.618659 -0.958258 67 1 0 2.008938 4.524012 0.228140 68 1 0 3.698506 4.590456 0.776786 69 6 0 7.217653 -1.435208 0.949283 70 6 0 7.482159 0.641957 -0.318221 71 6 0 6.630010 1.477918 0.685633 72 6 0 6.096007 0.633953 1.859292 73 6 0 5.881625 -0.818773 1.415905 74 1 0 7.735756 -1.826847 1.818636 75 1 0 5.778017 1.882267 0.144864 76 1 0 6.858515 0.655260 2.629266 77 1 0 5.490590 -1.393299 2.247380 78 1 0 6.877879 0.268796 -1.138174 79 8 0 8.106448 -0.469421 0.368559 80 8 0 8.476540 1.411774 -0.905934 81 1 0 9.031783 1.697207 -0.157262 82 8 0 7.415426 2.526769 1.249149 83 1 0 7.532098 3.205897 0.564404 84 8 0 4.920465 1.155852 2.449165 85 1 0 4.252083 1.291434 1.749185 86 6 0 7.008829 -2.601777 -0.026097 87 8 0 7.860107 -2.553948 -1.056988 88 8 0 6.167557 -3.450397 0.130054 89 1 0 8.421752 -1.762973 -0.904873 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1280328 0.0225969 0.0214167 Leave Link 202 at Sat Mar 29 17:45:41 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 7745.8745959900 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 17:45:41 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= 1.14D-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= 709 709 709 709 709 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 17:45:43 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 17:45:43 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9-213031/Gau-37574.chk" B after Tr= 0.003134 0.000212 -0.004684 Rot= 0.999999 -0.001019 -0.000636 0.000451 Ang= -0.15 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= -2856.87462655438 Leave Link 401 at Sat Mar 29 17:45:49 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= 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= -2856.66797391482 DIIS: error= 5.08D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.66797391482 IErMin= 1 ErrMin= 5.08D-03 ErrMax= 5.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-01 BMatP= 1.54D-01 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.08D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.393 Goal= None Shift= 0.000 GapD= 1.393 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.75D-04 MaxDP=4.51D-02 OVMax= 5.96D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 7.74D-04 CP: 9.96D-01 E= -2856.94495392346 Delta-E= -0.276980008641 Rises=F Damp=F DIIS: error= 1.55D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94495392346 IErMin= 2 ErrMin= 1.55D-03 ErrMax= 1.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-03 BMatP= 1.54D-01 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.55D-02 Coeff-Com: -0.184D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.181D-01 0.102D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.07D-04 MaxDP=2.39D-02 DE=-2.77D-01 OVMax= 3.52D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 2.02D-04 CP: 9.95D-01 1.06D+00 E= -2856.94030315951 Delta-E= 0.004650763954 Rises=F Damp=F DIIS: error= 2.83D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.94495392346 IErMin= 2 ErrMin= 1.55D-03 ErrMax= 2.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-02 BMatP= 5.52D-03 IDIUse=3 WtCom= 1.58D-01 WtEn= 8.42D-01 Coeff-Com: -0.448D-01 0.657D+00 0.388D+00 Coeff-En: 0.000D+00 0.646D+00 0.354D+00 Coeff: -0.709D-02 0.648D+00 0.359D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.27D-04 MaxDP=1.85D-02 DE= 4.65D-03 OVMax= 2.29D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 4.90D-05 CP: 9.96D-01 1.08D+00 4.28D-01 E= -2856.95074456592 Delta-E= -0.010441406414 Rises=F Damp=F DIIS: error= 7.51D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95074456592 IErMin= 4 ErrMin= 7.51D-04 ErrMax= 7.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-04 BMatP= 5.52D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.51D-03 Coeff-Com: -0.221D-01 0.253D+00 0.186D+00 0.582D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.220D-01 0.251D+00 0.185D+00 0.586D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.83D-05 MaxDP=5.21D-03 DE=-1.04D-02 OVMax= 5.17D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.25D-05 CP: 9.96D-01 1.08D+00 4.57D-01 6.84D-01 E= -2856.95093828571 Delta-E= -0.000193719787 Rises=F Damp=F DIIS: error= 4.04D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95093828571 IErMin= 5 ErrMin= 4.04D-04 ErrMax= 4.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-04 BMatP= 3.38D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.04D-03 Coeff-Com: -0.766D-02 0.706D-01 0.654D-01 0.387D+00 0.484D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.251D+00 0.749D+00 Coeff: -0.763D-02 0.703D-01 0.652D-01 0.387D+00 0.485D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=2.02D-03 DE=-1.94D-04 OVMax= 1.85D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 6.55D-06 CP: 9.96D-01 1.09D+00 4.58D-01 7.99D-01 6.28D-01 E= -2856.95102157289 Delta-E= -0.000083287185 Rises=F Damp=F DIIS: error= 5.33D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95102157289 IErMin= 6 ErrMin= 5.33D-05 ErrMax= 5.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-06 BMatP= 1.16D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-02 0.748D-02 0.129D-01 0.133D+00 0.239D+00 0.608D+00 Coeff: -0.145D-02 0.748D-02 0.129D-01 0.133D+00 0.239D+00 0.608D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.45D-06 MaxDP=4.12D-04 DE=-8.33D-05 OVMax= 8.22D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.95101015835 Delta-E= 0.000011414548 Rises=F Damp=F DIIS: error= 6.06D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95101015835 IErMin= 1 ErrMin= 6.06D-05 ErrMax= 6.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-06 BMatP= 7.85D-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=3.45D-06 MaxDP=4.12D-04 DE= 1.14D-05 OVMax= 1.40D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -2856.95101299412 Delta-E= -0.000002835772 Rises=F Damp=F DIIS: error= 4.87D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95101299412 IErMin= 2 ErrMin= 4.87D-05 ErrMax= 4.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-06 BMatP= 7.85D-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= 0.206 Goal= None Shift= 0.000 RMSDP=4.48D-06 MaxDP=7.63D-04 DE=-2.84D-06 OVMax= 1.69D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 4.44D-06 CP: 1.00D+00 9.77D-01 E= -2856.95101409850 Delta-E= -0.000001104383 Rises=F Damp=F DIIS: error= 4.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.95101409850 IErMin= 3 ErrMin= 4.35D-05 ErrMax= 4.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-06 BMatP= 4.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.718D-02 0.461D+00 0.532D+00 Coeff: 0.718D-02 0.461D+00 0.532D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=3.67D-04 DE=-1.10D-06 OVMax= 8.18D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.87D-07 CP: 1.00D+00 9.97D-01 5.37D-01 E= -2856.95101723138 Delta-E= -0.000003132880 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95101723138 IErMin= 4 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 3.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-02 0.274D+00 0.332D+00 0.399D+00 Coeff: -0.465D-02 0.274D+00 0.332D+00 0.399D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.56D-07 MaxDP=5.43D-05 DE=-3.13D-06 OVMax= 5.90D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 9.97D-01 5.46D-01 4.61D-01 E= -2856.95101731137 Delta-E= -0.000000079990 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95101731137 IErMin= 5 ErrMin= 1.90D-06 ErrMax= 1.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-09 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-02 0.150D+00 0.183D+00 0.246D+00 0.424D+00 Coeff: -0.321D-02 0.150D+00 0.183D+00 0.246D+00 0.424D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=8.22D-08 MaxDP=1.37D-05 DE=-8.00D-08 OVMax= 1.78D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 6.34D-08 CP: 1.00D+00 9.97D-01 5.47D-01 4.78D-01 6.79D-01 E= -2856.95101731471 Delta-E= -0.000000003334 Rises=F Damp=F DIIS: error= 5.15D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95101731471 IErMin= 6 ErrMin= 5.15D-07 ErrMax= 5.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-10 BMatP= 4.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.787D-03 0.278D-01 0.349D-01 0.539D-01 0.211D+00 0.674D+00 Coeff: -0.787D-03 0.278D-01 0.349D-01 0.539D-01 0.211D+00 0.674D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=3.16D-06 DE=-3.33D-09 OVMax= 5.18D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.73D-08 CP: 1.00D+00 9.97D-01 5.47D-01 4.83D-01 7.49D-01 CP: 8.61D-01 E= -2856.95101731469 Delta-E= 0.000000000020 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.95101731471 IErMin= 7 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-11 BMatP= 2.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-04-0.272D-02-0.270D-02-0.353D-04 0.619D-01 0.367D+00 Coeff-Com: 0.576D+00 Coeff: -0.475D-04-0.272D-02-0.270D-02-0.353D-04 0.619D-01 0.367D+00 Coeff: 0.576D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=8.70D-09 MaxDP=6.19D-07 DE= 2.00D-11 OVMax= 1.37D-06 SCF Done: E(RB3LYP) = -2856.95101731 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0085 KE= 2.832933456079D+03 PE=-2.218448766512D+04 EE= 8.748728595736D+03 Leave Link 502 at Sat Mar 29 17:49:01 2014, MaxMem= 1048576000 cpu: 1532.9 (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 17:49:02 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 17:49:02 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 17:49:56 2014, MaxMem= 1048576000 cpu: 432.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.58283331D+00-1.99799332D-01-7.59786877D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001108578 -0.001081805 -0.005167330 2 6 0.002558570 0.006585278 -0.002324041 3 6 -0.000453025 0.003286028 0.006745595 4 6 0.000015716 -0.005690400 0.005068628 5 6 0.003194757 -0.000044514 -0.005359891 6 1 0.003620556 -0.001014005 -0.008825818 7 1 -0.003399157 0.003022471 -0.004412381 8 1 -0.004339500 0.000722000 0.001032173 9 1 -0.004639949 -0.009403583 0.001604985 10 8 0.000937033 0.007159225 -0.011167553 11 8 -0.003691288 0.000209335 -0.000669126 12 8 -0.001616560 -0.002146552 0.001486363 13 1 -0.000429316 -0.001498313 -0.000920416 14 8 0.001334892 0.002080970 0.000182050 15 1 0.001854488 0.001611057 0.001053254 16 6 0.011982066 -0.000372371 -0.004266381 17 8 -0.006228412 0.002687370 0.002495250 18 8 -0.004967657 -0.001708125 0.008379446 19 6 -0.000552230 -0.001073222 0.006032177 20 1 -0.000173515 -0.002799237 0.005458778 21 1 -0.000441801 -0.002257561 0.008804202 22 1 -0.001460829 -0.004097293 -0.001553112 23 6 -0.002346946 0.005990878 -0.001572283 24 6 -0.002249613 -0.011759408 0.007710607 25 6 0.005287889 -0.000673890 0.005430559 26 6 -0.001835281 0.002342649 -0.003298473 27 6 0.003362808 0.004690797 -0.004655913 28 1 0.005109766 -0.003199793 0.003602303 29 1 -0.005467206 0.004977780 -0.004782645 30 1 0.004763649 -0.004481950 0.004307973 31 1 -0.003895774 -0.006198404 0.002900264 32 1 0.004146438 0.007004958 -0.008280865 33 8 0.002612475 0.003415200 0.003023527 34 8 -0.000225716 -0.000294170 -0.000375166 35 8 -0.002349840 -0.001609466 0.001699043 36 1 0.000251711 0.000219491 -0.001932195 37 8 0.005013095 0.005458808 -0.004536263 38 1 -0.000190684 0.000918254 -0.000846070 39 6 0.006166582 0.006757944 0.003091932 40 8 -0.002274736 -0.002685443 -0.002347588 41 8 -0.006415451 -0.004806403 -0.000892767 42 6 -0.000056027 0.001081048 0.001740275 43 1 -0.000208615 -0.004653916 0.003984484 44 1 -0.005163913 0.002886761 -0.001686416 45 1 0.005698035 0.000262889 -0.004640199 46 6 -0.003704183 0.000993928 0.003515725 47 6 0.003322734 0.001392394 -0.004643599 48 6 0.000876625 0.007377598 -0.000349203 49 6 -0.001170943 0.005400819 0.006667842 50 6 0.001474805 -0.001431379 0.007596137 51 1 0.003365085 -0.002396653 -0.005572144 52 1 0.001287664 -0.006548474 0.002664990 53 1 -0.004200498 -0.004382774 -0.007041360 54 1 -0.000563826 0.001298975 -0.007736027 55 1 -0.003230970 -0.002731896 0.007565474 56 8 0.003551686 -0.004959044 0.000613898 57 8 -0.004696228 -0.003518554 -0.005994771 58 8 0.000488915 0.000700656 0.000945560 59 1 -0.000258506 0.001179137 0.000083585 60 8 0.004639479 0.000880992 0.000104710 61 1 -0.001498529 0.001052248 -0.002091931 62 6 0.005331526 -0.007950610 0.006168621 63 8 -0.002354240 0.002998776 -0.000331411 64 8 -0.005351914 0.005889826 -0.006756060 65 6 -0.000530583 -0.002541296 -0.000849039 66 1 0.001881976 0.000862807 -0.005807232 67 1 -0.006134159 0.000814293 0.001439808 68 1 0.004865549 0.001055541 0.005479507 69 6 -0.008991139 0.008221238 -0.003011215 70 6 -0.004193606 0.003554466 0.003543938 71 6 0.004389738 -0.001982865 0.003103180 72 6 -0.006372484 -0.000153050 -0.003043446 73 6 0.003569858 0.006686813 -0.004886770 74 1 0.003765713 -0.001350342 0.006021502 75 1 -0.004258806 0.003473243 -0.004326928 76 1 0.005122447 -0.000268569 0.006419493 77 1 -0.002220739 -0.004884835 0.005399423 78 1 -0.006018289 -0.003461008 -0.003194288 79 8 0.005744813 0.002370981 0.000288929 80 8 0.002521281 -0.006856447 0.006231293 81 1 0.001198181 0.003871802 -0.000618284 82 8 0.001132568 -0.000802033 -0.001272367 83 1 -0.001126014 -0.000703049 0.000604829 84 8 0.003866310 0.002592700 -0.001277578 85 1 0.000141109 -0.001362208 0.000681532 86 6 0.005122545 0.009034480 -0.001698043 87 8 -0.002388237 -0.008062843 -0.003438259 88 8 -0.003734349 -0.006674616 -0.001774327 89 1 0.001391574 0.001497464 -0.000746666 ------------------------------------------------------------------- Cartesian Forces: Max 0.011982066 RMS 0.004153387 Leave Link 716 at Sat Mar 29 17:49:56 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068821404 RMS 0.006518549 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 = .65185D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.72D-03 DEPred=-2.66D-02 R= 1.78D-01 Trust test= 1.78D-01 RLast= 6.90D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.00322 0.00459 0.00503 0.00512 Eigenvalues --- 0.00515 0.00526 0.00572 0.00639 0.00679 Eigenvalues --- 0.00971 0.01006 0.01048 0.01067 0.01078 Eigenvalues --- 0.01259 0.01269 0.01276 0.01285 0.01302 Eigenvalues --- 0.01320 0.01350 0.01372 0.01394 0.01418 Eigenvalues --- 0.01446 0.01460 0.01472 0.01505 0.01519 Eigenvalues --- 0.01525 0.01528 0.01575 0.01595 0.01605 Eigenvalues --- 0.01616 0.01696 0.01742 0.01845 0.02164 Eigenvalues --- 0.02217 0.02230 0.02259 0.02304 0.02774 Eigenvalues --- 0.02984 0.03051 0.03190 0.03413 0.03674 Eigenvalues --- 0.04275 0.04314 0.04351 0.04378 0.04488 Eigenvalues --- 0.04497 0.04546 0.04655 0.04761 0.04813 Eigenvalues --- 0.04840 0.04863 0.04935 0.04969 0.05054 Eigenvalues --- 0.05133 0.05195 0.05268 0.05403 0.05477 Eigenvalues --- 0.05523 0.05694 0.05917 0.05979 0.06052 Eigenvalues --- 0.06355 0.06427 0.06476 0.06506 0.06562 Eigenvalues --- 0.06632 0.06697 0.06819 0.06873 0.06958 Eigenvalues --- 0.06984 0.07076 0.07155 0.07190 0.07368 Eigenvalues --- 0.07537 0.08139 0.08350 0.08728 0.09173 Eigenvalues --- 0.09303 0.09358 0.09642 0.10005 0.10151 Eigenvalues --- 0.10203 0.10438 0.10593 0.10618 0.10669 Eigenvalues --- 0.10901 0.11171 0.11191 0.12379 0.12775 Eigenvalues --- 0.12812 0.14768 0.15063 0.15218 0.15674 Eigenvalues --- 0.15934 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 0.16022 0.16249 Eigenvalues --- 0.16492 0.16894 0.16986 0.17281 0.17410 Eigenvalues --- 0.17631 0.17882 0.18790 0.19362 0.19530 Eigenvalues --- 0.19676 0.19826 0.19893 0.20083 0.20129 Eigenvalues --- 0.20442 0.20590 0.21227 0.22202 0.23598 Eigenvalues --- 0.24964 0.24979 0.24994 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25500 0.26147 0.26271 Eigenvalues --- 0.26520 0.26742 0.27113 0.27513 0.27601 Eigenvalues --- 0.27638 0.27802 0.27951 0.28029 0.28113 Eigenvalues --- 0.28382 0.28509 0.28634 0.30181 0.30405 Eigenvalues --- 0.30528 0.30612 0.30687 0.30727 0.30764 Eigenvalues --- 0.30807 0.30860 0.30864 0.30878 0.30957 Eigenvalues --- 0.31042 0.31074 0.31117 0.31144 0.31150 Eigenvalues --- 0.31192 0.31493 0.31518 0.31576 0.31697 Eigenvalues --- 0.31779 0.31849 0.31906 0.31931 0.31939 Eigenvalues --- 0.31947 0.32174 0.32392 0.33515 0.34008 Eigenvalues --- 0.37680 0.38261 0.38314 0.39828 0.40603 Eigenvalues --- 0.40671 0.40775 0.40844 0.41107 0.41313 Eigenvalues --- 0.41588 0.41860 0.42117 0.42278 0.42308 Eigenvalues --- 0.42815 0.43118 0.43455 0.43525 0.44067 Eigenvalues --- 0.44369 0.44559 0.44683 0.44912 0.46207 Eigenvalues --- 0.46821 0.51212 0.51994 0.52709 0.52918 Eigenvalues --- 0.53167 0.53247 0.53355 0.53447 0.53556 Eigenvalues --- 0.53881 0.53915 0.53999 0.54038 0.54140 Eigenvalues --- 0.54390 0.76337 0.88804 0.89524 0.89874 Eigenvalues --- 0.90556 RFO step: Lambda=-1.89551255D-02 EMin= 3.19949646D-03 Quartic linear search produced a step of -0.42291. Iteration 1 RMS(Cart)= 0.21111284 RMS(Int)= 0.00560636 Iteration 2 RMS(Cart)= 0.01811754 RMS(Int)= 0.00014246 Iteration 3 RMS(Cart)= 0.00018569 RMS(Int)= 0.00012634 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012634 ITry= 1 IFail=0 DXMaxC= 1.14D+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 2.52968 0.00517 0.00238 0.00615 0.00858 2.53826 R2 2.58909 0.01088 0.00773 -0.00278 0.00499 2.59408 R3 2.83320 0.02404 -0.00390 0.03240 0.02850 2.86170 R4 2.88993 -0.00103 0.00406 -0.00669 -0.00272 2.88721 R5 2.04334 0.00966 0.02150 -0.00977 0.01172 2.05506 R6 2.75161 0.00820 -0.00152 0.00228 0.00079 2.75240 R7 2.62782 0.00408 0.01415 -0.02483 -0.01068 2.61714 R8 2.91345 -0.00591 0.00050 -0.01304 -0.01255 2.90090 R9 2.04023 0.00910 0.02308 -0.01239 0.01069 2.05092 R10 2.68331 -0.00394 -0.00498 0.00026 -0.00472 2.67858 R11 2.84655 -0.00487 -0.00805 0.00433 -0.00372 2.84283 R12 2.06117 0.00604 0.02006 -0.01497 0.00510 2.06627 R13 2.71870 -0.00428 -0.00843 0.00382 -0.00461 2.71409 R14 2.03822 0.00443 0.01116 -0.00649 0.00466 2.04288 R15 2.71895 -0.00100 -0.00255 0.00068 -0.00187 2.71708 R16 1.83781 -0.00140 -0.00259 0.00126 -0.00133 1.83649 R17 1.83693 -0.00205 -0.00307 0.00097 -0.00210 1.83483 R18 2.54478 0.01182 0.01478 -0.02105 -0.00627 2.53851 R19 2.28143 0.00565 0.01356 -0.01405 -0.00049 2.28095 R20 2.72517 -0.00213 -0.00574 -0.00263 -0.00836 2.71681 R21 2.04749 -0.00395 0.01565 -0.01969 -0.00404 2.04345 R22 2.04262 0.00835 0.01952 -0.01069 0.00883 2.05145 R23 2.05362 0.00419 0.01415 -0.00882 0.00533 2.05895 R24 2.89856 -0.00139 0.00101 -0.00279 -0.00176 2.89679 R25 2.06190 0.00701 0.02121 -0.01341 0.00781 2.06971 R26 2.70168 -0.00002 -0.00073 -0.00113 -0.00187 2.69981 R27 2.87763 0.00220 -0.00861 0.01869 0.01007 2.88770 R28 2.90959 0.00045 0.00159 -0.00186 -0.00029 2.90930 R29 2.03116 0.01159 0.02674 -0.01352 0.01321 2.04437 R30 2.67676 -0.00616 -0.00144 -0.00962 -0.01102 2.66574 R31 2.70370 -0.00410 -0.00242 -0.00575 -0.00817 2.69553 R32 2.91441 -0.00056 -0.00238 0.00440 0.00203 2.91644 R33 2.04268 0.00876 0.02306 -0.01305 0.01002 2.05270 R34 2.67825 -0.00220 -0.00556 0.00438 -0.00118 2.67707 R35 2.90398 0.00572 0.00529 -0.00042 0.00484 2.90881 R36 2.05018 0.00779 0.02064 -0.01168 0.00896 2.05914 R37 2.67593 -0.00389 -0.00451 0.00119 -0.00332 2.67261 R38 2.04630 0.00764 0.01955 -0.00971 0.00984 2.05614 R39 2.70113 -0.00230 -0.00097 -0.00328 -0.00425 2.69688 R40 1.83659 -0.00095 -0.00228 0.00152 -0.00077 1.83582 R41 1.83840 0.00094 -0.00180 0.00294 0.00114 1.83954 R42 2.52478 0.00184 0.01243 -0.01499 -0.00256 2.52222 R43 2.28600 0.00751 0.01223 -0.01059 0.00165 2.28765 R44 2.72029 0.00056 -0.00446 0.00705 0.00259 2.72288 R45 2.04942 0.00596 0.01538 -0.00821 0.00717 2.05659 R46 2.04871 0.00603 0.01549 -0.00823 0.00727 2.05598 R47 2.04015 0.00721 0.01858 -0.01016 0.00842 2.04857 R48 2.90538 -0.00381 -0.00105 -0.00287 -0.00384 2.90154 R49 2.05727 0.00664 0.02158 -0.01536 0.00623 2.06350 R50 2.70496 0.00219 -0.00062 0.00402 0.00347 2.70844 R51 2.87708 0.00142 -0.00969 0.01794 0.00825 2.88533 R52 2.94601 -0.00382 -0.00441 -0.00639 -0.01094 2.93507 R53 2.04298 0.00827 0.02106 -0.01144 0.00962 2.05260 R54 2.69628 -0.00446 -0.00197 -0.01037 -0.01244 2.68384 R55 2.67657 -0.00505 0.00456 -0.01933 -0.01478 2.66179 R56 2.91092 0.00078 0.00113 -0.00004 0.00110 2.91202 R57 2.05252 0.00708 0.02026 -0.01299 0.00728 2.05979 R58 2.67910 -0.00085 -0.00239 0.00204 -0.00035 2.67875 R59 2.99143 -0.00285 -0.01490 0.00718 -0.00765 2.98378 R60 2.03890 0.00910 0.02437 -0.01451 0.00986 2.04876 R61 2.69584 -0.00384 -0.00622 0.00192 -0.00429 2.69154 R62 2.04263 0.00772 0.02118 -0.01257 0.00861 2.05124 R63 2.70341 0.00145 0.00093 -0.00307 -0.00213 2.70128 R64 1.83885 -0.00068 -0.00124 0.00033 -0.00091 1.83794 R65 1.83621 -0.00075 -0.00215 0.00190 -0.00024 1.83597 R66 2.54529 0.00010 0.00955 -0.01336 -0.00381 2.54148 R67 2.27413 0.01032 0.01377 -0.01056 0.00322 2.27734 R68 2.72788 0.00018 -0.00600 0.00806 0.00206 2.72994 R69 2.04896 0.00600 0.01547 -0.00823 0.00724 2.05620 R70 2.04728 0.00628 0.01592 -0.00819 0.00773 2.05501 R71 2.03976 0.00726 0.01880 -0.01040 0.00840 2.04815 R72 2.91698 -0.00318 -0.00155 -0.00511 -0.00667 2.91031 R73 2.05067 0.00711 0.02232 -0.01583 0.00649 2.05716 R74 2.71223 -0.00147 -0.00856 0.00897 0.00036 2.71259 R75 2.90050 0.00802 -0.01169 0.03513 0.02344 2.92395 R76 2.94743 -0.00318 -0.00726 0.00134 -0.00595 2.94148 R77 2.04992 0.00696 0.01978 -0.01262 0.00716 2.05708 R78 2.73623 -0.00265 -0.00646 0.00223 -0.00424 2.73199 R79 2.62313 -0.00136 0.00557 -0.01109 -0.00552 2.61761 R80 2.91221 -0.00071 -0.00099 -0.00268 -0.00365 2.90856 R81 2.05435 0.00678 0.01922 -0.01080 0.00842 2.06277 R82 2.69544 -0.00137 -0.00416 0.00290 -0.00126 2.69417 R83 2.89872 0.00249 0.00457 -0.00282 0.00181 2.90053 R84 2.04818 0.00816 0.02230 -0.01348 0.00882 2.05700 R85 2.67396 -0.00313 -0.00482 0.00228 -0.00255 2.67142 R86 2.04784 0.00753 0.01984 -0.01119 0.00865 2.05649 R87 1.84215 0.00134 -0.00268 0.00585 0.00318 1.84532 R88 1.83576 -0.00105 -0.00246 0.00176 -0.00070 1.83506 R89 1.84681 -0.00077 -0.00320 0.00327 0.00007 1.84688 R90 2.52807 0.00237 0.01099 -0.01398 -0.00300 2.52507 R91 2.27732 0.00708 0.01455 -0.01492 -0.00037 2.27695 R92 1.85562 0.00189 -0.00457 0.00751 0.00294 1.85855 A1 2.15250 -0.00918 -0.00310 -0.00017 -0.00322 2.14928 A2 2.10911 -0.03166 -0.00836 -0.02657 -0.03487 2.07424 A3 2.02107 0.04069 0.01085 0.02686 0.03776 2.05883 A4 1.93153 0.00381 0.00772 -0.00552 0.00233 1.93386 A5 1.91779 0.00277 0.01190 -0.00689 0.00522 1.92301 A6 1.91850 -0.01929 -0.01994 0.00098 -0.01891 1.89959 A7 1.90022 -0.00565 0.00177 -0.02340 -0.02135 1.87886 A8 1.92640 0.00535 0.01650 -0.00618 0.01011 1.93651 A9 1.86827 0.01344 -0.01893 0.04219 0.02333 1.89160 A10 1.92081 0.00101 -0.00081 -0.00383 -0.00462 1.91619 A11 1.87907 0.00125 0.00863 -0.00745 0.00146 1.88052 A12 1.95555 -0.00119 0.00088 0.00111 0.00188 1.95743 A13 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-2.94653 D86 -0.87937 0.00090 -0.00555 0.02599 0.02031 -0.85906 D87 1.15994 -0.00066 -0.01607 0.03529 0.01936 1.17930 D88 -0.92373 0.00039 -0.01104 0.03018 0.01922 -0.90451 D89 1.13979 -0.00038 0.00050 0.00803 0.00853 1.14831 D90 -3.10090 -0.00228 -0.00303 0.01124 0.00836 -3.09254 D91 1.12768 0.00094 -0.00070 0.01212 0.01142 1.13910 D92 -3.09199 0.00017 0.01084 -0.01003 0.00072 -3.09127 D93 -1.04949 -0.00173 0.00732 -0.00682 0.00056 -1.04894 D94 -3.10593 0.00081 -0.00329 0.01521 0.01200 -3.09394 D95 -1.04242 0.00004 0.00825 -0.00694 0.00130 -1.04112 D96 1.00008 -0.00186 0.00473 -0.00373 0.00113 1.00122 D97 -1.15458 0.00177 -0.00645 0.03460 0.02819 -1.12639 D98 1.02929 0.00024 -0.01507 0.04686 0.03177 1.06107 D99 3.09942 0.00090 -0.00946 0.04063 0.03115 3.13057 D100 -1.09232 0.00012 0.01223 -0.04108 -0.02887 -1.12119 D101 0.99273 -0.00085 0.00938 -0.03704 -0.02771 0.96502 D102 3.10296 -0.00125 0.00586 -0.03298 -0.02715 3.07581 D103 3.12855 -0.00034 -0.00042 -0.02230 -0.02269 3.10586 D104 -1.06958 -0.00131 -0.00328 -0.01825 -0.02153 -1.09111 D105 1.04065 -0.00171 -0.00680 -0.01420 -0.02097 1.01968 D106 1.11006 -0.00416 -0.00196 -0.03191 -0.03378 1.07628 D107 -3.08808 -0.00513 -0.00481 -0.02786 -0.03262 -3.12070 D108 -0.97785 -0.00553 -0.00833 -0.02380 -0.03206 -1.00991 D109 1.19175 0.00067 -0.01598 0.03323 0.01722 1.20897 D110 -0.96298 -0.00024 -0.00673 0.01383 0.00723 -0.95575 D111 -3.01676 -0.00176 -0.01318 0.02271 0.00944 -3.00733 D112 2.07392 0.00011 -0.04185 0.13540 0.09351 2.16743 D113 -2.14497 0.00071 -0.03839 0.12401 0.08570 -2.05927 D114 -0.05210 0.00127 -0.03484 0.11597 0.08109 0.02899 D115 3.11702 -0.00002 0.00448 -0.01016 -0.00559 3.11143 D116 0.04143 -0.00039 0.00103 -0.00703 -0.00608 0.03535 D117 -1.07082 -0.00011 -0.00213 0.00316 0.00098 -1.06985 D118 1.03515 0.00009 0.00166 -0.00193 -0.00023 1.03492 D119 3.12232 0.00005 0.00008 0.00044 0.00053 3.12284 D120 -2.96162 0.00009 -0.00190 -0.01630 -0.01820 -2.97981 D121 1.24999 0.00013 0.00327 -0.00611 -0.00284 1.24715 D122 -0.85040 -0.00011 -0.00015 -0.00463 -0.00479 -0.85519 D123 1.25448 0.00028 -0.00779 -0.00810 -0.01595 1.23853 D124 -0.81710 0.00032 -0.00263 0.00209 -0.00060 -0.81770 D125 -2.91749 0.00009 -0.00605 0.00357 -0.00255 -2.92003 D126 -0.88439 -0.00065 0.00312 -0.02651 -0.02343 -0.90783 D127 -2.95597 -0.00061 0.00829 -0.01632 -0.00808 -2.96405 D128 1.22683 -0.00085 0.00487 -0.01484 -0.01003 1.21680 D129 1.35930 -0.00006 -0.02134 0.03781 0.01635 1.37565 D130 -0.71272 -0.00002 -0.02271 0.04520 0.02247 -0.69025 D131 -2.73899 -0.00331 -0.02876 0.04364 0.01477 -2.72422 D132 2.62241 -0.00104 0.01426 -0.06058 -0.04631 2.57610 D133 -0.58774 -0.00051 0.01731 -0.06461 -0.04738 -0.63512 D134 -1.55349 -0.00223 0.01244 -0.06365 -0.05118 -1.60467 D135 1.51954 -0.00170 0.01549 -0.06768 -0.05225 1.46730 D136 0.50150 0.00010 0.01548 -0.05563 -0.04005 0.46145 D137 -2.70865 0.00063 0.01853 -0.05966 -0.04112 -2.74977 D138 1.58852 0.00009 0.01128 -0.02039 -0.00920 1.57932 D139 -0.44806 -0.00091 -0.00308 -0.00820 -0.01135 -0.45942 D140 -2.58471 -0.00051 0.00434 -0.01990 -0.01563 -2.60035 D141 -0.44927 -0.00020 -0.00292 -0.00604 -0.00886 -0.45813 D142 -2.48586 -0.00120 -0.01727 0.00615 -0.01102 -2.49687 D143 1.66068 -0.00080 -0.00986 -0.00555 -0.01529 1.64539 D144 -2.60646 0.00222 0.04059 -0.03854 0.00201 -2.60445 D145 1.64014 0.00122 0.02624 -0.02636 -0.00015 1.63999 D146 -0.49651 0.00162 0.03366 -0.03805 -0.00442 -0.50094 D147 -0.64760 0.00028 0.02080 -0.03131 -0.01046 -0.65806 D148 -2.75077 0.00053 0.00483 -0.01368 -0.00886 -2.75963 D149 1.48971 -0.00283 -0.00835 -0.00958 -0.01804 1.47167 D150 -2.38591 0.00015 -0.01162 0.00105 -0.01108 -2.39698 D151 -0.27085 -0.00009 0.00808 -0.01463 -0.00690 -0.27775 D152 1.73074 0.00133 0.00618 -0.01050 -0.00347 1.72726 D153 0.88596 0.00048 -0.01526 0.03727 0.02202 0.90798 D154 2.97534 -0.00005 -0.00610 0.02119 0.01501 2.99035 D155 -1.32508 0.00105 -0.00965 0.04239 0.03280 -1.29228 D156 2.93044 0.00049 -0.00543 0.02557 0.02008 2.95052 D157 -1.26337 -0.00004 0.00373 0.00949 0.01307 -1.25030 D158 0.71940 0.00106 0.00018 0.03069 0.03086 0.75026 D159 -1.27751 0.00148 -0.00638 0.03755 0.03119 -1.24633 D160 0.81186 0.00095 0.00279 0.02147 0.02418 0.83604 D161 2.79463 0.00205 -0.00077 0.04267 0.04197 2.83660 D162 1.18662 -0.00073 0.00004 -0.00926 -0.00914 1.17748 D163 -2.94593 -0.00126 -0.00205 -0.01732 -0.01947 -2.96540 D164 -0.91704 0.00023 0.00501 -0.01380 -0.00877 -0.92581 D165 -2.31190 0.00151 0.01354 -0.01673 -0.00326 -2.31516 D166 -0.24218 0.00036 0.01531 -0.02803 -0.01279 -0.25497 D167 1.87582 0.00026 0.00991 -0.01512 -0.00529 1.87053 D168 1.91770 0.00081 -0.00304 0.00487 0.00178 1.91948 D169 -2.29577 -0.00034 -0.00128 -0.00644 -0.00775 -2.30352 D170 -0.17776 -0.00045 -0.00667 0.00648 -0.00025 -0.17802 D171 -0.11746 0.00050 0.00308 -0.00759 -0.00450 -0.12196 D172 1.95226 -0.00065 0.00484 -0.01890 -0.01403 1.93823 D173 -2.21292 -0.00076 -0.00055 -0.00598 -0.00653 -2.21945 D174 1.43316 0.00026 -0.02592 0.07395 0.04799 1.48116 D175 -0.78643 0.00195 -0.02215 0.08132 0.05920 -0.72723 D176 -2.86262 0.00220 -0.01864 0.07893 0.06029 -2.80233 D177 2.59724 -0.00096 -0.02494 0.07199 0.04699 2.64423 D178 -1.58365 -0.00057 -0.03233 0.08485 0.05268 -1.53097 D179 0.50517 0.00166 -0.01898 0.07362 0.05454 0.55971 D180 -3.12393 0.00019 0.00510 -0.01019 -0.00497 -3.12889 D181 0.08736 -0.00050 0.00017 -0.00381 -0.00376 0.08360 D182 -1.11319 -0.00018 -0.00253 0.00313 0.00054 -1.11265 D183 0.98913 0.00009 0.00182 -0.00248 -0.00064 0.98849 D184 3.07628 0.00009 0.00038 -0.00017 0.00025 3.07653 D185 -2.69450 0.00214 -0.00273 0.01124 0.00845 -2.68605 D186 1.49764 -0.00107 -0.00701 0.00886 0.00194 1.49958 D187 -0.60027 -0.00070 -0.00527 0.00478 -0.00052 -0.60078 D188 1.55009 0.00314 -0.00117 0.01782 0.01660 1.56669 D189 -0.54096 -0.00006 -0.00545 0.01544 0.01009 -0.53087 D190 -2.63886 0.00030 -0.00371 0.01136 0.00763 -2.63123 D191 -0.62682 0.00204 0.00461 0.00038 0.00496 -0.62186 D192 -2.71787 -0.00117 0.00034 -0.00199 -0.00155 -2.71942 D193 1.46741 -0.00080 0.00208 -0.00607 -0.00400 1.46341 D194 -0.54129 0.00093 0.00673 -0.02040 -0.01357 -0.55486 D195 -2.60684 0.00100 0.00131 -0.00356 -0.00222 -2.60905 D196 1.65838 -0.00033 0.00016 -0.00871 -0.00846 1.64992 D197 2.39095 0.00113 -0.00477 0.02422 0.01941 2.41036 D198 -0.74535 0.00046 -0.00600 0.01010 0.00407 -0.74128 D199 -1.81500 0.00037 0.00350 0.00616 0.00963 -1.80536 D200 1.33189 -0.00030 0.00226 -0.00797 -0.00571 1.32618 D201 0.18410 -0.00008 -0.00227 0.01514 0.01291 0.19701 D202 -2.95221 -0.00074 -0.00350 0.00102 -0.00243 -2.95464 D203 1.63233 -0.00059 0.01665 -0.04231 -0.02568 1.60666 D204 -0.44984 -0.00109 0.00814 -0.03351 -0.02542 -0.47526 D205 -2.56410 -0.00058 0.00846 -0.03190 -0.02353 -2.58763 D206 -0.49228 -0.00188 -0.00016 -0.01804 -0.01815 -0.51043 D207 -2.57446 -0.00238 -0.00867 -0.00924 -0.01789 -2.59235 D208 1.59447 -0.00187 -0.00835 -0.00763 -0.01600 1.57847 D209 -2.59424 0.00231 0.03198 -0.04047 -0.00852 -2.60276 D210 1.60677 0.00181 0.02347 -0.03168 -0.00826 1.59851 D211 -0.50749 0.00232 0.02379 -0.03006 -0.00637 -0.51386 D212 1.09148 0.00131 0.00114 0.02010 0.02120 1.11268 D213 -1.05327 0.00086 -0.01395 0.04235 0.02848 -1.02479 D214 -3.05851 0.00072 -0.00993 0.03111 0.02106 -3.03745 D215 1.07389 -0.00121 0.01219 -0.06146 -0.04946 1.02444 D216 -3.09217 -0.00084 0.02443 -0.06961 -0.04520 -3.13738 D217 -1.04295 -0.00226 0.02075 -0.07220 -0.05125 -1.09420 D218 -0.51923 0.00051 -0.00555 0.01414 0.00849 -0.51074 D219 1.54004 0.00000 0.00351 -0.00518 -0.00178 1.53826 D220 -2.70288 -0.00112 -0.00166 -0.00047 -0.00215 -2.70503 D221 1.56076 0.00056 0.00221 0.00093 0.00309 1.56384 D222 -2.66316 0.00005 0.01127 -0.01838 -0.00718 -2.67034 D223 -0.62289 -0.00106 0.00610 -0.01367 -0.00755 -0.63044 D224 -2.63924 0.00111 0.00587 0.00031 0.00613 -2.63311 D225 -0.57997 0.00060 0.01493 -0.01901 -0.00414 -0.58411 D226 1.46030 -0.00051 0.00976 -0.01430 -0.00451 1.45579 D227 1.28800 0.00083 0.00857 -0.00345 0.00517 1.29317 D228 -2.84932 -0.00044 -0.00320 0.00509 0.00185 -2.84748 D229 -0.79620 0.00102 0.00533 0.00347 0.00880 -0.78740 D230 -1.03272 0.00265 0.01896 -0.01843 0.00044 -1.03228 D231 1.05924 -0.00004 0.00710 -0.01109 -0.00401 1.05523 D232 -3.12489 0.00013 0.00394 -0.00475 -0.00078 -3.12567 D233 -3.06873 0.00204 0.00125 0.01128 0.01242 -3.05632 D234 -0.97678 -0.00065 -0.01062 0.01862 0.00797 -0.96881 D235 1.12228 -0.00049 -0.01377 0.02496 0.01120 1.13348 D236 1.18118 0.00171 0.01161 -0.00820 0.00333 1.18451 D237 -3.01004 -0.00098 -0.00026 -0.00086 -0.00113 -3.01117 D238 -0.91099 -0.00081 -0.00341 0.00548 0.00211 -0.90888 D239 0.93614 0.00036 -0.02339 0.06635 0.04298 0.97912 D240 -1.24366 0.00126 -0.01870 0.05913 0.04049 -1.20317 D241 2.97969 0.00068 -0.01452 0.05121 0.03661 3.01631 D242 0.01343 -0.00064 -0.00154 -0.00911 -0.01068 0.00275 D243 -3.13354 0.00007 -0.00021 0.00507 0.00489 -3.12865 Item Value Threshold Converged? Maximum Force 0.068821 0.000450 NO RMS Force 0.006519 0.000300 NO Maximum Displacement 1.135805 0.001800 NO RMS Displacement 0.218800 0.001200 NO Predicted change in Energy=-2.093849D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 17:49:57 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 -7.461452 0.243333 0.991901 2 6 0 -5.566009 0.023976 -0.453341 3 6 0 -6.400733 0.621447 -1.584966 4 6 0 -7.851116 0.130504 -1.476025 5 6 0 -8.306099 0.099023 -0.042461 6 1 0 -6.002859 0.247065 -2.522733 7 1 0 -8.457715 0.852012 -2.030137 8 1 0 -9.354654 -0.030422 0.186536 9 1 0 -5.580812 -1.062630 -0.494682 10 8 0 -6.109510 0.424276 0.837310 11 8 0 -4.271186 0.505703 -0.550327 12 8 0 -6.322617 2.036372 -1.617158 13 1 0 -6.468931 2.362021 -0.713282 14 8 0 -7.895635 -1.164459 -2.095591 15 1 0 -8.789279 -1.524862 -1.976201 16 6 0 -8.024619 0.265067 2.397466 17 8 0 -7.349632 -0.243369 3.441690 18 8 0 -9.146261 0.677285 2.567486 19 6 0 -6.104769 -0.960046 3.381738 20 1 0 -5.273393 -0.308976 3.148859 21 1 0 -5.981962 -1.371106 4.378949 22 1 0 -6.149525 -1.778518 2.663950 23 6 0 -2.279038 -0.890936 -0.762406 24 6 0 -0.939515 1.053781 -1.074782 25 6 0 -1.765456 1.864973 -0.059913 26 6 0 -2.458455 0.926365 0.950328 27 6 0 -3.235239 -0.163003 0.189240 28 1 0 -1.502596 -1.366863 -0.153972 29 1 0 -2.537592 2.387457 -0.617351 30 1 0 -1.689455 0.437610 1.547898 31 1 0 -3.673583 -0.870086 0.890504 32 1 0 -0.601614 1.683618 -1.886876 33 8 0 -1.672917 0.015183 -1.685816 34 8 0 0.181203 0.556123 -0.346094 35 8 0 -0.971791 2.869193 0.547143 36 1 0 -0.285084 2.407086 1.055722 37 8 0 -3.282353 1.618824 1.867876 38 1 0 -4.039503 1.953598 1.355783 39 6 0 -2.959097 -2.014809 -1.543136 40 8 0 -2.231858 -2.394458 -2.595950 41 8 0 -3.995510 -2.532833 -1.192450 42 6 0 -2.787647 -3.479710 -3.363723 43 1 0 -2.881919 -4.374447 -2.751387 44 1 0 -3.770048 -3.211636 -3.746760 45 1 0 -2.096585 -3.650724 -4.181260 46 6 0 2.548203 0.694266 -0.777327 47 6 0 3.514827 -0.978229 0.575391 48 6 0 2.837767 -1.949685 -0.429697 49 6 0 1.375580 -1.543196 -0.696857 50 6 0 1.234591 -0.026516 -1.112648 51 1 0 3.324908 0.371045 -1.473477 52 1 0 2.815887 -2.935861 0.034060 53 1 0 1.036856 -2.170371 -1.513751 54 1 0 1.005829 0.036045 -2.171892 55 1 0 3.388275 -1.324868 1.596977 56 8 0 2.918326 0.310465 0.553047 57 8 0 4.890189 -0.897028 0.282429 58 8 0 3.504232 -1.985979 -1.680262 59 1 0 4.370842 -2.396990 -1.519008 60 8 0 0.545668 -1.864388 0.415223 61 1 0 0.609551 -1.126196 1.043637 62 6 0 2.473967 2.214532 -0.897938 63 8 0 3.273136 2.829471 -0.008038 64 8 0 1.830024 2.778118 -1.746477 65 6 0 3.234350 4.272585 -0.061465 66 1 0 3.605226 4.630208 -1.019853 67 1 0 2.213734 4.622284 0.075034 68 1 0 3.868662 4.615751 0.747598 69 6 0 7.134994 -1.525804 0.902319 70 6 0 7.427219 0.593022 -0.255972 71 6 0 6.578832 1.400487 0.769276 72 6 0 6.020462 0.512644 1.895740 73 6 0 5.803896 -0.917257 1.381553 74 1 0 7.632919 -1.963465 1.765791 75 1 0 5.738569 1.841427 0.229780 76 1 0 6.782456 0.490043 2.672738 77 1 0 5.394222 -1.528550 2.183282 78 1 0 6.814196 0.244168 -1.085109 79 8 0 8.046624 -0.543529 0.387971 80 8 0 8.434382 1.366541 -0.809156 81 1 0 8.972859 1.664977 -0.051175 82 8 0 7.370436 2.413984 1.384741 83 1 0 7.499247 3.118648 0.729123 84 8 0 4.848538 1.027394 2.495776 85 1 0 4.176168 1.169557 1.800885 86 6 0 6.918821 -2.654031 -0.134245 87 8 0 7.784127 -2.604639 -1.151233 88 8 0 6.061048 -3.492334 -0.019021 89 1 0 8.359701 -1.829444 -0.963970 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1270105 0.0226714 0.0215977 Leave Link 202 at Sat Mar 29 17:49:57 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7747.3191031362 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 17:49:57 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= 1.12D-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= 712 712 712 712 712 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 17:49:59 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 17:49:59 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_Geom9-213031/Gau-37574.chk" B after Tr= 0.004977 0.020139 -0.020875 Rot= 0.999998 -0.002124 0.000224 0.000404 Ang= -0.25 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= -2856.87909183110 Leave Link 401 at Sat Mar 29 17:50:05 2014, MaxMem= 1048576000 cpu: 43.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= -2856.83410310525 DIIS: error= 6.57D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.83410310525 IErMin= 1 ErrMin= 6.57D-03 ErrMax= 6.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-02 BMatP= 6.80D-02 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.57D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.363 Goal= None Shift= 0.000 GapD= 1.363 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.26D-04 MaxDP=2.79D-02 OVMax= 4.45D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.26D-04 CP: 9.98D-01 E= -2856.95755909503 Delta-E= -0.123455989788 Rises=F Damp=F DIIS: error= 1.31D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95755909503 IErMin= 2 ErrMin= 1.31D-03 ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-03 BMatP= 6.80D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 Coeff-Com: -0.311D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.307D-01 0.103D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.30D-04 MaxDP=1.16D-02 DE=-1.23D-01 OVMax= 1.76D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.26D-04 CP: 9.98D-01 1.06D+00 E= -2856.95621835878 Delta-E= 0.001340736253 Rises=F Damp=F DIIS: error= 1.52D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95755909503 IErMin= 2 ErrMin= 1.31D-03 ErrMax= 1.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-03 BMatP= 2.07D-03 IDIUse=3 WtCom= 2.04D-01 WtEn= 7.96D-01 Coeff-Com: -0.469D-01 0.653D+00 0.394D+00 Coeff-En: 0.000D+00 0.624D+00 0.376D+00 Coeff: -0.957D-02 0.630D+00 0.380D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.97D-05 MaxDP=8.11D-03 DE= 1.34D-03 OVMax= 1.45D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.25D-05 CP: 9.98D-01 1.08D+00 4.31D-01 E= -2856.95977220734 Delta-E= -0.003553848561 Rises=F Damp=F DIIS: error= 4.36D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95977220734 IErMin= 4 ErrMin= 4.36D-04 ErrMax= 4.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 2.07D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.36D-03 Coeff-Com: -0.217D-01 0.250D+00 0.211D+00 0.560D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.216D-01 0.249D+00 0.210D+00 0.562D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=2.11D-03 DE=-3.55D-03 OVMax= 3.76D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.41D-05 CP: 9.98D-01 1.08D+00 4.76D-01 6.75D-01 E= -2856.95988048880 Delta-E= -0.000108281460 Rises=F Damp=F DIIS: error= 2.45D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95988048880 IErMin= 5 ErrMin= 2.45D-04 ErrMax= 2.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-05 BMatP= 1.68D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03 Coeff-Com: -0.632D-02 0.571D-01 0.743D-01 0.376D+00 0.499D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.198D+00 0.802D+00 Coeff: -0.631D-02 0.569D-01 0.741D-01 0.375D+00 0.500D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.35D-06 MaxDP=1.02D-03 DE=-1.08D-04 OVMax= 1.12D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 4.39D-06 CP: 9.98D-01 1.08D+00 4.80D-01 7.70D-01 6.48D-01 E= -2856.95991237733 Delta-E= -0.000031888525 Rises=F Damp=F DIIS: error= 6.13D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95991237733 IErMin= 6 ErrMin= 6.13D-05 ErrMax= 6.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 4.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.972D-03 0.285D-02 0.154D-01 0.132D+00 0.249D+00 0.602D+00 Coeff: -0.972D-03 0.285D-02 0.154D-01 0.132D+00 0.249D+00 0.602D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=1.83D-04 DE=-3.19D-05 OVMax= 2.47D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.95991158445 Delta-E= 0.000000792879 Rises=F Damp=F DIIS: error= 6.43D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95991158445 IErMin= 1 ErrMin= 6.43D-05 ErrMax= 6.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-06 BMatP= 6.82D-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=2.13D-06 MaxDP=1.83D-04 DE= 7.93D-07 OVMax= 3.45D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.18D-05 CP: 1.00D+00 E= -2856.95991707367 Delta-E= -0.000005489226 Rises=F Damp=F DIIS: error= 4.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95991707367 IErMin= 2 ErrMin= 4.12D-05 ErrMax= 4.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-07 BMatP= 6.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D+00 0.837D+00 Coeff: 0.163D+00 0.837D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.55D-06 MaxDP=4.32D-04 DE=-5.49D-06 OVMax= 5.69D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.55D-06 CP: 1.00D+00 1.00D+00 E= -2856.95991601596 Delta-E= 0.000001057715 Rises=F Damp=F DIIS: error= 7.16D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95991707367 IErMin= 2 ErrMin= 4.12D-05 ErrMax= 7.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 9.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-02 0.611D+00 0.391D+00 Coeff: -0.210D-02 0.611D+00 0.391D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=3.07D-04 DE= 1.06D-06 OVMax= 4.20D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.29D-07 CP: 1.00D+00 1.01D+00 4.04D-01 E= -2856.95991782147 Delta-E= -0.000001805514 Rises=F Damp=F DIIS: error= 9.06D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95991782147 IErMin= 4 ErrMin= 9.06D-06 ErrMax= 9.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-08 BMatP= 9.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-02 0.353D+00 0.239D+00 0.413D+00 Coeff: -0.518D-02 0.353D+00 0.239D+00 0.413D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=2.90D-05 DE=-1.81D-06 OVMax= 5.75D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 1.00D+00 1.01D+00 4.11D-01 5.09D-01 E= -2856.95991785403 Delta-E= -0.000000032562 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95991785403 IErMin= 5 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 3.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-02 0.167D+00 0.114D+00 0.230D+00 0.492D+00 Coeff: -0.273D-02 0.167D+00 0.114D+00 0.230D+00 0.492D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.03D-08 MaxDP=6.95D-06 DE=-3.26D-08 OVMax= 1.29D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.50D-08 CP: 1.00D+00 1.01D+00 4.11D-01 5.18D-01 8.10D-01 E= -2856.95991785422 Delta-E= -0.000000000189 Rises=F Damp=F DIIS: error= 4.07D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95991785422 IErMin= 6 ErrMin= 4.07D-07 ErrMax= 4.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-10 BMatP= 1.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-03 0.237D-01 0.165D-01 0.484D-01 0.288D+00 0.624D+00 Coeff: -0.520D-03 0.237D-01 0.165D-01 0.484D-01 0.288D+00 0.624D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=2.76D-06 DE=-1.89D-10 OVMax= 6.86D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.33D-08 CP: 1.00D+00 1.01D+00 4.11D-01 5.28D-01 8.81D-01 CP: 7.27D-01 E= -2856.95991785480 Delta-E= -0.000000000578 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95991785480 IErMin= 7 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-11 BMatP= 1.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-04-0.351D-02-0.215D-02 0.469D-02 0.120D+00 0.370D+00 Coeff-Com: 0.511D+00 Coeff: -0.216D-04-0.351D-02-0.215D-02 0.469D-02 0.120D+00 0.370D+00 Coeff: 0.511D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.27D-09 MaxDP=1.32D-06 DE=-5.78D-10 OVMax= 2.56D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 4.90D-09 CP: 1.00D+00 1.01D+00 4.11D-01 5.29D-01 8.86D-01 CP: 7.85D-01 6.59D-01 E= -2856.95991785515 Delta-E= -0.000000000351 Rises=F Damp=F DIIS: error= 4.43D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.95991785515 IErMin= 8 ErrMin= 4.43D-08 ErrMax= 4.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-12 BMatP= 2.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.606D-04-0.538D-02-0.358D-02-0.451D-02 0.251D-01 0.114D+00 Coeff-Com: 0.286D+00 0.589D+00 Coeff: 0.606D-04-0.538D-02-0.358D-02-0.451D-02 0.251D-01 0.114D+00 Coeff: 0.286D+00 0.589D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.29D-09 MaxDP=2.93D-07 DE=-3.51D-10 OVMax= 6.66D-07 SCF Done: E(RB3LYP) = -2856.95991786 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 2.0085 KE= 2.832781313597D+03 PE=-2.218743693459D+04 EE= 8.750376600001D+03 Leave Link 502 at Sat Mar 29 17:53:31 2014, MaxMem= 1048576000 cpu: 1639.0 (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 17:53:31 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 17:53:31 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 17:54:25 2014, MaxMem= 1048576000 cpu: 431.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.51105002D+00-5.33479157D-01-4.37475964D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002788091 0.000260091 -0.001477274 2 6 0.000124531 -0.001491832 -0.003088497 3 6 -0.000218066 0.001197929 0.003825030 4 6 0.001237906 -0.003231346 0.003968042 5 6 0.001590993 -0.000892768 -0.000828900 6 1 0.003007521 0.001177210 -0.005182141 7 1 -0.003434166 0.001140971 -0.003275705 8 1 -0.002747719 0.000635053 -0.000066697 9 1 -0.002992829 -0.004410747 0.000192743 10 8 0.001774451 0.003247706 0.005699004 11 8 -0.000687747 0.004194391 0.002034502 12 8 -0.000285925 -0.000985114 0.000976105 13 1 -0.000359275 -0.000529646 -0.000503701 14 8 -0.000482876 0.001794701 0.000329753 15 1 0.000807649 0.000190298 0.000578642 16 6 0.003716184 -0.007543119 -0.007769330 17 8 0.002876175 0.002802431 0.004079729 18 8 -0.006097895 0.004368861 0.004159630 19 6 -0.004732414 -0.000218131 -0.002419313 20 1 0.004644529 0.006010107 -0.002234016 21 1 0.000324352 -0.001582458 0.003598162 22 1 -0.000822760 -0.002017677 -0.003278734 23 6 -0.004163302 0.000787433 -0.000698175 24 6 -0.001279257 -0.005803375 0.005980947 25 6 0.001932192 -0.000605611 0.001634865 26 6 -0.002292358 0.002455067 -0.001504650 27 6 0.000420262 0.001735273 -0.003778532 28 1 0.002644765 -0.001965178 0.000755593 29 1 -0.003418346 0.003069551 -0.002994000 30 1 0.002557596 -0.002039709 0.003812606 31 1 -0.001186927 -0.002594402 0.002915106 32 1 0.003125293 0.004087006 -0.005449820 33 8 0.000955078 0.001492724 0.000086787 34 8 0.001836544 0.004203809 -0.000100640 35 8 -0.001738321 -0.002351461 0.000948372 36 1 0.000506281 0.000254127 -0.000992603 37 8 -0.000343068 -0.001457654 -0.001937451 38 1 -0.000168803 -0.001054186 0.000930180 39 6 0.006602825 0.008356828 0.003125764 40 8 -0.000621244 -0.002437885 -0.002880834 41 8 -0.005048305 -0.005638456 0.000075578 42 6 -0.000388741 0.000545426 0.000913270 43 1 0.000125889 -0.002291808 0.002447445 44 1 -0.002876438 0.001502078 -0.000880825 45 1 0.003298632 0.000318608 -0.002532946 46 6 -0.003107891 0.003681322 0.002149449 47 6 0.001963234 -0.001606362 -0.000407683 48 6 -0.000669435 0.004014789 0.001244014 49 6 0.000150458 0.002475524 0.000763912 50 6 0.000541587 -0.002891533 0.004677390 51 1 0.001730534 -0.001666873 -0.003399211 52 1 0.001069948 -0.004853049 0.000868459 53 1 -0.003782919 -0.002653900 -0.003852139 54 1 0.000216724 0.002260845 -0.004472350 55 1 -0.002493904 -0.001780216 0.004387792 56 8 0.000822203 0.000501344 -0.000418298 57 8 -0.001913737 -0.003146399 -0.005295620 58 8 -0.000722735 -0.000479586 0.000873467 59 1 0.000398789 0.000659976 0.000028109 60 8 0.007691843 -0.001969295 0.001798369 61 1 -0.001303507 0.000920204 -0.001356038 62 6 0.002351876 -0.008510793 0.004242964 63 8 -0.001589754 0.002826715 0.000774658 64 8 -0.004259598 0.003609369 -0.005385100 65 6 -0.000509179 -0.001134328 -0.000552078 66 1 0.001256209 0.000286314 -0.003072683 67 1 -0.003233221 0.000748894 0.000504747 68 1 0.002571124 0.000091742 0.003359533 69 6 -0.004818948 0.004683772 -0.003080082 70 6 -0.001500288 0.002518295 0.002126434 71 6 0.001430211 -0.001269348 0.000721961 72 6 -0.002927528 0.000576815 -0.001855500 73 6 0.001419120 0.004676493 -0.002089838 74 1 0.002993802 -0.001949722 0.003328884 75 1 -0.002026266 0.002272435 -0.002176131 76 1 0.002367545 -0.000602805 0.004803595 77 1 -0.001303518 -0.003510350 0.002927456 78 1 -0.003552571 -0.001280167 -0.002537717 79 8 0.002490048 -0.002331635 0.000470243 80 8 0.002701142 -0.002968693 0.002989070 81 1 -0.000830916 0.001422798 -0.000867065 82 8 0.001769585 -0.000597369 -0.001428195 83 1 -0.001223710 -0.000002543 0.000712961 84 8 0.003533620 0.000868524 0.000241830 85 1 0.000876177 -0.000246688 -0.000200511 86 6 0.003842348 0.008043645 0.003540780 87 8 0.000604111 -0.000728596 -0.000822939 88 8 -0.005078728 -0.006224475 -0.001246240 89 1 0.001545160 0.000579794 -0.002213728 ------------------------------------------------------------------- Cartesian Forces: Max 0.008510793 RMS 0.002836337 Leave Link 716 at Sat Mar 29 17:54:25 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 0.015510013 RMS 0.002391251 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 = .23913D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.90D-03 DEPred=-2.09D-02 R= 4.25D-01 Trust test= 4.25D-01 RLast= 5.33D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00321 0.00323 0.00465 0.00507 0.00509 Eigenvalues --- 0.00514 0.00526 0.00569 0.00639 0.00680 Eigenvalues --- 0.00969 0.01025 0.01058 0.01064 0.01079 Eigenvalues --- 0.01269 0.01276 0.01300 0.01307 0.01315 Eigenvalues --- 0.01341 0.01370 0.01392 0.01417 0.01431 Eigenvalues --- 0.01454 0.01459 0.01510 0.01519 0.01522 Eigenvalues --- 0.01526 0.01547 0.01575 0.01596 0.01607 Eigenvalues --- 0.01631 0.01727 0.01756 0.01866 0.02164 Eigenvalues --- 0.02229 0.02259 0.02285 0.02477 0.02769 Eigenvalues --- 0.03014 0.03052 0.03191 0.03444 0.03704 Eigenvalues --- 0.04284 0.04311 0.04327 0.04459 0.04499 Eigenvalues --- 0.04537 0.04540 0.04688 0.04784 0.04828 Eigenvalues --- 0.04853 0.04891 0.04950 0.04982 0.05086 Eigenvalues --- 0.05158 0.05192 0.05279 0.05428 0.05520 Eigenvalues --- 0.05546 0.05718 0.05942 0.05984 0.06104 Eigenvalues --- 0.06342 0.06416 0.06492 0.06514 0.06619 Eigenvalues --- 0.06667 0.06686 0.06790 0.06874 0.06947 Eigenvalues --- 0.06993 0.07088 0.07118 0.07184 0.07368 Eigenvalues --- 0.07453 0.08095 0.08306 0.08703 0.09191 Eigenvalues --- 0.09277 0.09300 0.09677 0.09987 0.10191 Eigenvalues --- 0.10243 0.10492 0.10613 0.10639 0.10773 Eigenvalues --- 0.10784 0.11165 0.11195 0.12194 0.12670 Eigenvalues --- 0.12712 0.14619 0.14986 0.15080 0.15442 Eigenvalues --- 0.15931 0.15973 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 0.16022 0.16100 Eigenvalues --- 0.16577 0.16850 0.16928 0.17159 0.17458 Eigenvalues --- 0.17552 0.17911 0.18831 0.19158 0.19456 Eigenvalues --- 0.19666 0.19821 0.19921 0.19999 0.20181 Eigenvalues --- 0.20442 0.20570 0.21201 0.21512 0.23546 Eigenvalues --- 0.24827 0.24970 0.24979 0.24983 0.24991 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25416 0.26128 0.26238 Eigenvalues --- 0.26519 0.26739 0.27124 0.27399 0.27612 Eigenvalues --- 0.27675 0.27769 0.27863 0.28012 0.28039 Eigenvalues --- 0.28385 0.28474 0.28632 0.30178 0.30402 Eigenvalues --- 0.30528 0.30613 0.30686 0.30705 0.30754 Eigenvalues --- 0.30777 0.30832 0.30863 0.30875 0.30887 Eigenvalues --- 0.31007 0.31073 0.31113 0.31144 0.31150 Eigenvalues --- 0.31191 0.31446 0.31500 0.31569 0.31696 Eigenvalues --- 0.31778 0.31831 0.31897 0.31930 0.31938 Eigenvalues --- 0.31946 0.31958 0.32390 0.33514 0.33863 Eigenvalues --- 0.37736 0.38252 0.38286 0.39807 0.40584 Eigenvalues --- 0.40670 0.40774 0.40825 0.41097 0.41336 Eigenvalues --- 0.41588 0.41856 0.42119 0.42262 0.42320 Eigenvalues --- 0.42816 0.43113 0.43472 0.43525 0.44129 Eigenvalues --- 0.44409 0.44475 0.44587 0.44750 0.46132 Eigenvalues --- 0.46802 0.51622 0.52013 0.52711 0.52910 Eigenvalues --- 0.53166 0.53249 0.53354 0.53472 0.53557 Eigenvalues --- 0.53836 0.53913 0.53999 0.54029 0.54136 Eigenvalues --- 0.54377 0.85715 0.86900 0.89523 0.89830 Eigenvalues --- 0.90452 RFO step: Lambda=-1.78739437D-02 EMin= 3.20902317D-03 Quartic linear search produced a step of -0.33054. Iteration 1 RMS(Cart)= 0.32411164 RMS(Int)= 0.00848883 Iteration 2 RMS(Cart)= 0.05430922 RMS(Int)= 0.00028724 Iteration 3 RMS(Cart)= 0.00095320 RMS(Int)= 0.00022484 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00022484 ITry= 1 IFail=0 DXMaxC= 1.40D+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 2.53826 0.00047 -0.00284 0.00591 0.00305 2.54131 R2 2.59408 -0.00369 -0.00165 0.00730 0.00565 2.59973 R3 2.86170 -0.00351 -0.00942 0.01403 0.00461 2.86631 R4 2.88721 0.00039 0.00090 0.00226 0.00323 2.89044 R5 2.05506 0.00444 -0.00387 0.03358 0.02971 2.08477 R6 2.75240 -0.00054 -0.00026 0.00480 0.00454 2.75694 R7 2.61714 -0.00082 0.00353 0.01030 0.01383 2.63097 R8 2.90090 0.00313 0.00415 0.00125 0.00538 2.90628 R9 2.05092 0.00517 -0.00353 0.03568 0.03215 2.08306 R10 2.67858 -0.00156 0.00156 -0.00896 -0.00740 2.67118 R11 2.84283 0.00018 0.00123 -0.00949 -0.00829 2.83454 R12 2.06627 0.00431 -0.00169 0.02871 0.02702 2.09330 R13 2.71409 -0.00219 0.00152 -0.01271 -0.01119 2.70291 R14 2.04288 0.00258 -0.00154 0.01680 0.01526 2.05815 R15 2.71708 0.00217 0.00062 0.00121 0.00183 2.71890 R16 1.83649 -0.00059 0.00044 -0.00347 -0.00303 1.83345 R17 1.83483 -0.00074 0.00069 -0.00443 -0.00374 1.83109 R18 2.53851 -0.00091 0.00207 0.01553 0.01761 2.55612 R19 2.28095 0.00774 0.00016 0.01779 0.01795 2.29890 R20 2.71681 -0.00141 0.00276 -0.00827 -0.00550 2.71130 R21 2.04345 0.00767 0.00133 0.02256 0.02390 2.06735 R22 2.05145 0.00395 -0.00292 0.02959 0.02667 2.07812 R23 2.05895 0.00371 -0.00176 0.02131 0.01955 2.07850 R24 2.89679 0.00071 0.00058 0.00092 0.00145 2.89825 R25 2.06971 0.00315 -0.00258 0.02798 0.02540 2.09511 R26 2.69981 0.00046 0.00062 0.00074 0.00139 2.70120 R27 2.88770 -0.00088 -0.00333 -0.00477 -0.00810 2.87960 R28 2.90930 0.00115 0.00010 0.00433 0.00447 2.91377 R29 2.04437 0.00745 -0.00437 0.04585 0.04148 2.08585 R30 2.66574 -0.00034 0.00364 -0.00570 -0.00203 2.66371 R31 2.69553 0.00149 0.00270 -0.00271 -0.00001 2.69552 R32 2.91644 0.00007 -0.00067 -0.00262 -0.00332 2.91312 R33 2.05270 0.00544 -0.00331 0.03597 0.03265 2.08535 R34 2.67707 -0.00220 0.00039 -0.00882 -0.00843 2.66864 R35 2.90881 -0.00184 -0.00160 0.00365 0.00202 2.91083 R36 2.05914 0.00481 -0.00296 0.03196 0.02900 2.08814 R37 2.67261 -0.00158 0.00110 -0.00853 -0.00744 2.66518 R38 2.05614 0.00404 -0.00325 0.02930 0.02605 2.08219 R39 2.69688 0.00114 0.00141 -0.00073 0.00067 2.69755 R40 1.83582 -0.00028 0.00025 -0.00254 -0.00229 1.83353 R41 1.83954 -0.00072 -0.00038 -0.00151 -0.00189 1.83765 R42 2.52222 0.00273 0.00085 0.01296 0.01380 2.53602 R43 2.28765 0.00676 -0.00054 0.01699 0.01644 2.30409 R44 2.72288 -0.00009 -0.00086 -0.00247 -0.00332 2.71955 R45 2.05659 0.00325 -0.00237 0.02290 0.02053 2.07712 R46 2.05598 0.00328 -0.00240 0.02310 0.02070 2.07667 R47 2.04857 0.00396 -0.00278 0.02779 0.02501 2.07358 R48 2.90154 -0.00388 0.00127 -0.01326 -0.01203 2.88951 R49 2.06350 0.00389 -0.00206 0.02940 0.02734 2.09084 R50 2.70844 0.00179 -0.00115 0.00421 0.00306 2.71150 R51 2.88533 -0.00189 -0.00273 -0.00850 -0.01123 2.87410 R52 2.93507 -0.00031 0.00362 -0.00806 -0.00441 2.93066 R53 2.05260 0.00498 -0.00318 0.03299 0.02981 2.08241 R54 2.68384 0.00202 0.00411 -0.00188 0.00225 2.68609 R55 2.66179 0.00087 0.00488 -0.00031 0.00458 2.66637 R56 2.91202 0.00051 -0.00036 0.00174 0.00140 2.91342 R57 2.05979 0.00474 -0.00241 0.03078 0.02837 2.08817 R58 2.67875 -0.00095 0.00012 -0.00376 -0.00364 2.67511 R59 2.98378 0.00272 0.00253 -0.00541 -0.00291 2.98087 R60 2.04876 0.00562 -0.00326 0.03754 0.03428 2.08304 R61 2.69154 -0.00314 0.00142 -0.01230 -0.01088 2.68066 R62 2.05124 0.00445 -0.00285 0.03128 0.02843 2.07967 R63 2.70128 0.00394 0.00071 0.00836 0.00907 2.71035 R64 1.83794 0.00008 0.00030 -0.00122 -0.00092 1.83702 R65 1.83597 -0.00026 0.00008 -0.00227 -0.00219 1.83378 R66 2.54148 0.00106 0.00126 0.00764 0.00890 2.55038 R67 2.27734 0.00776 -0.00106 0.01996 0.01889 2.29624 R68 2.72994 -0.00001 -0.00068 -0.00368 -0.00436 2.72559 R69 2.05620 0.00323 -0.00239 0.02295 0.02055 2.07676 R70 2.05501 0.00334 -0.00256 0.02378 0.02122 2.07623 R71 2.04815 0.00404 -0.00277 0.02816 0.02538 2.07354 R72 2.91031 -0.00120 0.00220 -0.00740 -0.00519 2.90512 R73 2.05716 0.00479 -0.00215 0.03230 0.03015 2.08732 R74 2.71259 -0.00290 -0.00012 -0.01116 -0.01123 2.70136 R75 2.92395 -0.00084 -0.00775 -0.00013 -0.00788 2.91606 R76 2.94148 -0.00166 0.00197 -0.01276 -0.01076 2.93072 R77 2.05708 0.00435 -0.00237 0.02938 0.02701 2.08409 R78 2.73199 -0.00033 0.00140 -0.00657 -0.00516 2.72683 R79 2.61761 -0.00035 0.00182 0.00183 0.00365 2.62126 R80 2.90856 0.00140 0.00121 0.00094 0.00212 2.91068 R81 2.06277 0.00356 -0.00278 0.02720 0.02442 2.08719 R82 2.69417 -0.00043 0.00042 -0.00455 -0.00413 2.69004 R83 2.90053 0.00300 -0.00060 0.01307 0.01240 2.91293 R84 2.05700 0.00510 -0.00292 0.03410 0.03119 2.08819 R85 2.67142 -0.00341 0.00084 -0.01100 -0.01016 2.66126 R86 2.05649 0.00462 -0.00286 0.03063 0.02777 2.08426 R87 1.84532 -0.00070 -0.00105 -0.00167 -0.00272 1.84260 R88 1.83506 -0.00064 0.00023 -0.00319 -0.00296 1.83210 R89 1.84688 -0.00049 -0.00002 -0.00328 -0.00331 1.84357 R90 2.52507 0.00371 0.00099 0.01353 0.01452 2.53959 R91 2.27695 0.00782 0.00012 0.01906 0.01919 2.29613 R92 1.85855 0.00094 -0.00097 -0.00042 -0.00139 1.85716 A1 2.14928 0.00336 0.00106 -0.00440 -0.00337 2.14590 A2 2.07424 0.00803 0.01153 -0.02259 -0.01104 2.06320 A3 2.05883 -0.01133 -0.01248 0.02688 0.01442 2.07325 A4 1.93386 -0.00213 -0.00077 0.00186 0.00101 1.93488 A5 1.92301 0.00044 -0.00173 0.01024 0.00837 1.93139 A6 1.89959 0.00540 0.00625 -0.02419 -0.01805 1.88154 A7 1.87886 0.00203 0.00706 0.00184 0.00889 1.88776 A8 1.93651 0.00122 -0.00334 0.02883 0.02560 1.96211 A9 1.89160 -0.00718 -0.00771 -0.01845 -0.02627 1.86534 A10 1.91619 -0.00148 0.00153 -0.00296 -0.00151 1.91467 A11 1.88052 0.00018 -0.00048 0.00685 0.00628 1.88680 A12 1.95743 0.00106 -0.00062 0.00270 0.00219 1.95962 A13 1.87273 0.00162 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-0.88570 D87 1.17930 -0.00077 -0.00640 -0.03659 -0.04299 1.13630 D88 -0.90451 -0.00173 -0.00635 -0.02581 -0.03212 -0.93663 D89 1.14831 -0.00019 -0.00282 -0.01400 -0.01682 1.13150 D90 -3.09254 0.00055 -0.00276 -0.01566 -0.01843 -3.11097 D91 1.13910 -0.00134 -0.00377 -0.01773 -0.02149 1.11760 D92 -3.09127 0.00020 -0.00024 -0.00592 -0.00618 -3.09745 D93 -1.04894 0.00094 -0.00018 -0.00757 -0.00780 -1.05674 D94 -3.09394 -0.00147 -0.00397 -0.01840 -0.02235 -3.11629 D95 -1.04112 0.00007 -0.00043 -0.00658 -0.00704 -1.04816 D96 1.00122 0.00080 -0.00037 -0.00824 -0.00866 0.99256 D97 -1.12639 0.00066 -0.00932 0.00515 -0.00411 -1.13050 D98 1.06107 0.00084 -0.01050 -0.00565 -0.01621 1.04485 D99 3.13057 0.00044 -0.01030 -0.00064 -0.01094 3.11963 D100 -1.12119 -0.00020 0.00954 0.03189 0.04135 -1.07985 D101 0.96502 0.00091 0.00916 0.03128 0.04037 1.00538 D102 3.07581 0.00105 0.00897 0.02884 0.03776 3.11357 D103 3.10586 -0.00120 0.00750 0.01789 0.02537 3.13123 D104 -1.09111 -0.00009 0.00712 0.01727 0.02438 -1.06673 D105 1.01968 0.00004 0.00693 0.01483 0.02178 1.04146 D106 1.07628 0.00006 0.01117 0.01570 0.02681 1.10309 D107 -3.12070 0.00117 0.01078 0.01509 0.02583 -3.09486 D108 -1.00991 0.00131 0.01060 0.01265 0.02323 -0.98668 D109 1.20897 -0.00022 -0.00569 -0.00035 -0.00612 1.20286 D110 -0.95575 0.00114 -0.00239 0.01129 0.00895 -0.94680 D111 -3.00733 0.00112 -0.00312 0.00469 0.00158 -3.00575 D112 2.16743 -0.00470 -0.03091 -0.16706 -0.19772 1.96970 D113 -2.05927 -0.00490 -0.02833 -0.14866 -0.17710 -2.23637 D114 0.02899 -0.00114 -0.02680 -0.11882 -0.14576 -0.11677 D115 3.11143 -0.00012 0.00185 -0.00288 -0.00093 3.11050 D116 0.03535 -0.00002 0.00201 0.00435 0.00626 0.04161 D117 -1.06985 -0.00022 -0.00032 -0.00295 -0.00323 -1.07308 D118 1.03492 0.00016 0.00008 0.00164 0.00169 1.03660 D119 3.12284 0.00003 -0.00017 -0.00003 -0.00021 3.12263 D120 -2.97981 0.00321 0.00601 0.04997 0.05567 -2.92414 D121 1.24715 -0.00065 0.00094 0.02146 0.02233 1.26948 D122 -0.85519 -0.00093 0.00158 0.01175 0.01345 -0.84174 D123 1.23853 0.00322 0.00527 0.04164 0.04671 1.28523 D124 -0.81770 -0.00064 0.00020 0.01312 0.01337 -0.80432 D125 -2.92003 -0.00092 0.00084 0.00342 0.00449 -2.91554 D126 -0.90783 0.00242 0.00775 0.04571 0.05332 -0.85451 D127 -2.96405 -0.00143 0.00267 0.01719 0.01998 -2.94407 D128 1.21680 -0.00172 0.00331 0.00748 0.01110 1.22790 D129 1.37565 0.00076 -0.00541 -0.02503 -0.03045 1.34520 D130 -0.69025 -0.00039 -0.00743 -0.02840 -0.03589 -0.72614 D131 -2.72422 -0.00450 -0.00488 -0.05661 -0.06150 -2.78572 D132 2.57610 -0.00077 0.01531 0.00458 0.01986 2.59596 D133 -0.63512 0.00031 0.01566 0.03740 0.05322 -0.58190 D134 -1.60467 -0.00232 0.01692 -0.01012 0.00657 -1.59810 D135 1.46730 -0.00124 0.01727 0.02270 0.03994 1.50723 D136 0.46145 -0.00056 0.01324 0.00920 0.02241 0.48387 D137 -2.74977 0.00052 0.01359 0.04202 0.05578 -2.69399 D138 1.57932 0.00016 0.00304 0.01035 0.01338 1.59271 D139 -0.45942 -0.00088 0.00375 -0.00589 -0.00215 -0.46157 D140 -2.60035 -0.00025 0.00517 0.00650 0.01164 -2.58871 D141 -0.45813 0.00030 0.00293 0.00671 0.00965 -0.44848 D142 -2.49687 -0.00074 0.00364 -0.00953 -0.00589 -2.50276 D143 1.64539 -0.00011 0.00505 0.00286 0.00790 1.65329 D144 -2.60445 0.00073 -0.00066 0.02999 0.02935 -2.57510 D145 1.63999 -0.00031 0.00005 0.01374 0.01382 1.65381 D146 -0.50094 0.00031 0.00146 0.02614 0.02760 -0.47333 D147 -0.65806 0.00093 0.00346 0.01142 0.01496 -0.64309 D148 -2.75963 0.00102 0.00293 0.01178 0.01472 -2.74491 D149 1.47167 -0.00276 0.00596 -0.01804 -0.01206 1.45961 D150 -2.39698 0.00005 0.00366 0.01902 0.02282 -2.37416 D151 -0.27775 -0.00059 0.00228 0.01871 0.02090 -0.25685 D152 1.72726 0.00206 0.00115 0.03153 0.03262 1.75989 D153 0.90798 0.00005 -0.00728 -0.01428 -0.02161 0.88637 D154 2.99035 0.00007 -0.00496 -0.00792 -0.01289 2.97746 D155 -1.29228 -0.00076 -0.01084 -0.00887 -0.01985 -1.31214 D156 2.95052 0.00073 -0.00664 -0.00697 -0.01358 2.93694 D157 -1.25030 0.00075 -0.00432 -0.00062 -0.00486 -1.25516 D158 0.75026 -0.00008 -0.01020 -0.00157 -0.01182 0.73844 D159 -1.24633 0.00051 -0.01031 -0.00951 -0.01983 -1.26615 D160 0.83604 0.00053 -0.00799 -0.00316 -0.01111 0.82493 D161 2.83660 -0.00030 -0.01387 -0.00411 -0.01807 2.81852 D162 1.17748 -0.00070 0.00302 -0.00875 -0.00571 1.17177 D163 -2.96540 -0.00046 0.00644 -0.00622 0.00021 -2.96519 D164 -0.92581 -0.00018 0.00290 0.00245 0.00535 -0.92047 D165 -2.31516 0.00215 0.00108 0.00236 0.00346 -2.31170 D166 -0.25497 0.00038 0.00423 0.00330 0.00762 -0.24735 D167 1.87053 -0.00015 0.00175 -0.01247 -0.01079 1.85974 D168 1.91948 0.00069 -0.00059 -0.01496 -0.01551 1.90396 D169 -2.30352 -0.00108 0.00256 -0.01401 -0.01136 -2.31487 D170 -0.17802 -0.00161 0.00008 -0.02979 -0.02977 -0.20778 D171 -0.12196 -0.00134 0.00149 -0.02556 -0.02411 -0.14607 D172 1.93823 -0.00311 0.00464 -0.02461 -0.01996 1.91827 D173 -2.21945 -0.00365 0.00216 -0.04038 -0.03837 -2.25782 D174 1.48116 0.00094 -0.01586 -0.00895 -0.02494 1.45622 D175 -0.72723 0.00185 -0.01957 0.00446 -0.01501 -0.74223 D176 -2.80233 0.00077 -0.01993 -0.00204 -0.02194 -2.82427 D177 2.64423 -0.00163 -0.01553 -0.08314 -0.09842 2.54581 D178 -1.53097 -0.00318 -0.01741 -0.08785 -0.10549 -1.63646 D179 0.55971 0.00028 -0.01803 -0.05351 -0.07156 0.48815 D180 -3.12889 0.00034 0.00164 0.01488 0.01624 -3.11265 D181 0.08360 -0.00076 0.00124 -0.02002 -0.01850 0.06510 D182 -1.11265 -0.00025 -0.00018 -0.00328 -0.00341 -1.11606 D183 0.98849 0.00015 0.00021 0.00186 0.00205 0.99054 D184 3.07653 0.00007 -0.00008 0.00066 0.00055 3.07708 D185 -2.68605 0.00256 -0.00279 0.02494 0.02217 -2.66388 D186 1.49958 -0.00081 -0.00064 -0.00615 -0.00679 1.49278 D187 -0.60078 -0.00032 0.00017 -0.00091 -0.00068 -0.60147 D188 1.56669 0.00207 -0.00549 0.02512 0.01960 1.58629 D189 -0.53087 -0.00131 -0.00333 -0.00597 -0.00936 -0.54023 D190 -2.63123 -0.00081 -0.00252 -0.00073 -0.00325 -2.63448 D191 -0.62186 0.00310 -0.00164 0.03200 0.03036 -0.59150 D192 -2.71942 -0.00028 0.00051 0.00091 0.00139 -2.71802 D193 1.46341 0.00022 0.00132 0.00615 0.00751 1.47092 D194 -0.55486 0.00121 0.00449 0.01003 0.01448 -0.54038 D195 -2.60905 -0.00003 0.00073 0.00077 0.00155 -2.60750 D196 1.64992 0.00072 0.00280 0.00392 0.00663 1.65654 D197 2.41036 0.00019 -0.00642 -0.01547 -0.02196 2.38841 D198 -0.74128 0.00030 -0.00135 -0.00148 -0.00271 -0.74399 D199 -1.80536 0.00062 -0.00318 -0.00739 -0.01065 -1.81602 D200 1.32618 0.00072 0.00189 0.00661 0.00860 1.33477 D201 0.19701 -0.00116 -0.00427 -0.02022 -0.02461 0.17240 D202 -2.95464 -0.00106 0.00080 -0.00622 -0.00536 -2.96000 D203 1.60666 -0.00025 0.00849 0.01190 0.02040 1.62706 D204 -0.47526 -0.00065 0.00840 0.00209 0.01051 -0.46475 D205 -2.58763 -0.00012 0.00778 0.00732 0.01514 -2.57249 D206 -0.51043 -0.00120 0.00600 -0.00406 0.00196 -0.50847 D207 -2.59235 -0.00160 0.00591 -0.01387 -0.00794 -2.60028 D208 1.57847 -0.00107 0.00529 -0.00864 -0.00331 1.57516 D209 -2.60276 0.00119 0.00282 0.03285 0.03568 -2.56708 D210 1.59851 0.00079 0.00273 0.02303 0.02578 1.62429 D211 -0.51386 0.00132 0.00211 0.02827 0.03041 -0.48345 D212 1.11268 0.00070 -0.00701 0.00164 -0.00533 1.10735 D213 -1.02479 0.00051 -0.00941 -0.00861 -0.01808 -1.04287 D214 -3.03745 0.00023 -0.00696 -0.01052 -0.01740 -3.05486 D215 1.02444 -0.00137 0.01635 -0.00320 0.01324 1.03768 D216 -3.13738 -0.00083 0.01494 0.00723 0.02220 -3.11517 D217 -1.09420 -0.00058 0.01694 0.00520 0.02202 -1.07219 D218 -0.51074 0.00001 -0.00281 -0.00617 -0.00890 -0.51964 D219 1.53826 -0.00031 0.00059 -0.00446 -0.00379 1.53447 D220 -2.70503 -0.00152 0.00071 -0.01939 -0.01866 -2.72368 D221 1.56384 0.00058 -0.00102 0.00132 0.00034 1.56418 D222 -2.67034 0.00026 0.00237 0.00303 0.00544 -2.66490 D223 -0.63044 -0.00095 0.00250 -0.01190 -0.00942 -0.63986 D224 -2.63311 0.00086 -0.00203 0.00471 0.00273 -2.63038 D225 -0.58411 0.00054 0.00137 0.00642 0.00783 -0.57627 D226 1.45579 -0.00067 0.00149 -0.00851 -0.00703 1.44876 D227 1.29317 0.00084 -0.00171 0.01767 0.01596 1.30913 D228 -2.84748 0.00038 -0.00061 0.00669 0.00609 -2.84139 D229 -0.78740 0.00097 -0.00291 0.01822 0.01531 -0.77209 D230 -1.03228 0.00210 -0.00015 0.01938 0.01941 -1.01287 D231 1.05523 0.00036 0.00133 0.00638 0.00766 1.06289 D232 -3.12567 -0.00026 0.00026 -0.00852 -0.00844 -3.13411 D233 -3.05632 0.00105 -0.00410 0.00475 0.00087 -3.05544 D234 -0.96881 -0.00069 -0.00263 -0.00825 -0.01088 -0.97968 D235 1.13348 -0.00131 -0.00370 -0.02315 -0.02698 1.10650 D236 1.18451 0.00135 -0.00110 0.01743 0.01653 1.20104 D237 -3.01117 -0.00038 0.00037 0.00442 0.00479 -3.00638 D238 -0.90888 -0.00100 -0.00070 -0.01047 -0.01132 -0.92020 D239 0.97912 -0.00021 -0.01421 -0.02265 -0.03694 0.94218 D240 -1.20317 -0.00005 -0.01338 -0.02598 -0.03938 -1.24255 D241 3.01631 0.00009 -0.01210 -0.01944 -0.03144 2.98487 D242 0.00275 -0.00037 0.00353 -0.00067 0.00259 0.00534 D243 -3.12865 -0.00051 -0.00162 -0.01525 -0.01659 3.13794 Item Value Threshold Converged? Maximum Force 0.015510 0.000450 NO RMS Force 0.002391 0.000300 NO Maximum Displacement 1.401601 0.001800 NO RMS Displacement 0.359596 0.001200 NO Predicted change in Energy=-7.329012D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 17:54:26 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 -7.516961 0.518292 0.835962 2 6 0 -5.634434 -0.011460 -0.544843 3 6 0 -6.314860 0.703616 -1.713270 4 6 0 -7.834523 0.477083 -1.645697 5 6 0 -8.334437 0.506442 -0.231785 6 1 0 -5.945283 0.256465 -2.650584 7 1 0 -8.306792 1.301995 -2.214499 8 1 0 -9.407577 0.549056 -0.050819 9 1 0 -5.816209 -1.098652 -0.590088 10 8 0 -6.145868 0.482445 0.729091 11 8 0 -4.278612 0.302361 -0.585057 12 8 0 -5.994585 2.079618 -1.759159 13 1 0 -6.111826 2.436816 -0.864734 14 8 0 -8.086240 -0.776989 -2.285810 15 1 0 -9.031260 -0.970568 -2.194314 16 6 0 -8.139441 0.632869 2.214377 17 8 0 -7.559708 0.232878 3.369173 18 8 0 -9.226278 1.168237 2.324385 19 6 0 -6.309650 -0.451737 3.534075 20 1 0 -5.460601 0.209344 3.336829 21 1 0 -6.312663 -0.755620 4.590944 22 1 0 -6.258547 -1.346288 2.896157 23 6 0 -2.332425 -1.176703 -0.781787 24 6 0 -0.920783 0.756169 -0.751459 25 6 0 -1.822240 1.462012 0.281314 26 6 0 -2.604739 0.422903 1.108562 27 6 0 -3.357357 -0.521134 0.151990 28 1 0 -1.623259 -1.762491 -0.162824 29 1 0 -2.545063 2.083136 -0.275006 30 1 0 -1.890764 -0.174019 1.704328 31 1 0 -3.900431 -1.289674 0.725130 32 1 0 -0.517989 1.480471 -1.480490 33 8 0 -1.605505 -0.199135 -1.529567 34 8 0 0.160216 0.182831 -0.018409 35 8 0 -1.070627 2.356210 1.074881 36 1 0 -0.444457 1.817797 1.584226 37 8 0 -3.475577 1.020792 2.043045 38 1 0 -4.183451 1.446873 1.530197 39 6 0 -2.962640 -2.163137 -1.757393 40 8 0 -2.151894 -2.449919 -2.787648 41 8 0 -4.044423 -2.700407 -1.590925 42 6 0 -2.660108 -3.407258 -3.734382 43 1 0 -2.836339 -4.373920 -3.241768 44 1 0 -3.600162 -3.045240 -4.173571 45 1 0 -1.877991 -3.493283 -4.499198 46 6 0 2.462286 0.532289 -0.561685 47 6 0 3.691685 -1.002306 0.754483 48 6 0 3.058748 -2.067257 -0.178453 49 6 0 1.550424 -1.821376 -0.381884 50 6 0 1.229059 -0.337248 -0.808853 51 1 0 3.231066 0.294472 -1.321023 52 1 0 3.174104 -3.048063 0.317291 53 1 0 1.220457 -2.506437 -1.179927 54 1 0 0.951425 -0.298624 -1.873070 55 1 0 3.664561 -1.336528 1.804191 56 8 0 2.972558 0.223728 0.743398 57 8 0 5.022331 -0.793201 0.334334 58 8 0 3.657664 -2.080099 -1.461058 59 1 0 4.569402 -2.394413 -1.338832 60 8 0 0.851303 -2.217146 0.787244 61 1 0 0.895186 -1.474255 1.410021 62 6 0 2.150814 2.015739 -0.686273 63 8 0 2.915295 2.780839 0.120958 64 8 0 1.329827 2.469743 -1.458522 65 6 0 2.640305 4.195952 0.074933 66 1 0 2.863531 4.593046 -0.925180 67 1 0 1.584105 4.381243 0.314180 68 1 0 3.300136 4.636521 0.832903 69 6 0 7.316963 -1.336529 0.741361 70 6 0 7.468318 0.717923 -0.530686 71 6 0 6.745335 1.575382 0.540419 72 6 0 6.325763 0.738986 1.763867 73 6 0 6.043660 -0.715453 1.338289 74 1 0 7.929406 -1.740311 1.567150 75 1 0 5.840745 2.008719 0.077990 76 1 0 7.177544 0.736565 2.467811 77 1 0 5.736533 -1.306217 2.217579 78 1 0 6.758261 0.342657 -1.286517 79 8 0 8.160800 -0.390973 0.080058 80 8 0 8.437209 1.444981 -1.206495 81 1 0 9.069738 1.748977 -0.529560 82 8 0 7.610519 2.605410 1.006121 83 1 0 7.652283 3.279320 0.310392 84 8 0 5.248621 1.301686 2.475474 85 1 0 4.515405 1.456004 1.850712 86 6 0 6.989604 -2.500465 -0.217436 87 8 0 7.698265 -2.513952 -1.359218 88 8 0 6.150468 -3.347166 0.017778 89 1 0 8.308572 -1.743935 -1.338448 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1276961 0.0223079 0.0211124 Leave Link 202 at Sat Mar 29 17:54:26 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7709.6033554785 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 17:54:26 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.10D-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= 706 706 706 706 706 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 17:54:28 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 17:54:29 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_Geom9-213031/Gau-37574.chk" B after Tr= 0.003687 -0.018855 -0.004820 Rot= 0.999995 0.002977 0.000472 0.000075 Ang= 0.35 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= -2856.86202332985 Leave Link 401 at Sat Mar 29 17:54:34 2014, MaxMem= 1048576000 cpu: 43.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.62070138629 DIIS: error= 6.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.62070138629 IErMin= 1 ErrMin= 6.07D-03 ErrMax= 6.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-01 BMatP= 1.83D-01 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.430 Goal= None Shift= 0.000 GapD= 1.430 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.35D-04 MaxDP=5.20D-02 OVMax= 5.19D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 8.34D-04 CP: 9.97D-01 E= -2856.94890980597 Delta-E= -0.328208419674 Rises=F Damp=F DIIS: error= 1.51D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94890980597 IErMin= 2 ErrMin= 1.51D-03 ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-03 BMatP= 1.83D-01 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02 Coeff-Com: -0.318D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.313D-01 0.103D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.02D-04 MaxDP=1.89D-02 DE=-3.28D-01 OVMax= 2.21D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.97D-04 CP: 9.96D-01 1.06D+00 E= -2856.94479723398 Delta-E= 0.004112571991 Rises=F Damp=F DIIS: error= 2.88D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.94890980597 IErMin= 2 ErrMin= 1.51D-03 ErrMax= 2.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-02 BMatP= 5.78D-03 IDIUse=3 WtCom= 1.57D-01 WtEn= 8.43D-01 Coeff-Com: -0.479D-01 0.658D+00 0.390D+00 Coeff-En: 0.000D+00 0.634D+00 0.366D+00 Coeff: -0.752D-02 0.638D+00 0.370D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.22D-04 MaxDP=1.54D-02 DE= 4.11D-03 OVMax= 1.85D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 4.79D-05 CP: 9.96D-01 1.08D+00 4.36D-01 E= -2856.95493336503 Delta-E= -0.010136131052 Rises=F Damp=F DIIS: error= 6.53D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95493336503 IErMin= 4 ErrMin= 6.53D-04 ErrMax= 6.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-04 BMatP= 5.78D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.53D-03 Coeff-Com: -0.215D-01 0.247D+00 0.193D+00 0.582D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.213D-01 0.245D+00 0.192D+00 0.584D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.76D-05 MaxDP=3.26D-03 DE=-1.01D-02 OVMax= 5.89D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.21D-05 CP: 9.96D-01 1.08D+00 4.66D-01 6.94D-01 E= -2856.95512066120 Delta-E= -0.000187296175 Rises=F Damp=F DIIS: error= 3.60D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95512066120 IErMin= 5 ErrMin= 3.60D-04 ErrMax= 3.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-04 BMatP= 3.42D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03 Coeff-Com: -0.628D-02 0.563D-01 0.647D-01 0.401D+00 0.484D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.267D+00 0.733D+00 Coeff: -0.626D-02 0.561D-01 0.644D-01 0.401D+00 0.485D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=1.29D-03 DE=-1.87D-04 OVMax= 2.38D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 6.59D-06 CP: 9.96D-01 1.08D+00 4.70D-01 7.98D-01 6.25D-01 E= -2856.95520955205 Delta-E= -0.000088890847 Rises=F Damp=F DIIS: error= 4.94D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95520955205 IErMin= 6 ErrMin= 4.94D-05 ErrMax= 4.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-06 BMatP= 1.21D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-02 0.359D-02 0.128D-01 0.142D+00 0.240D+00 0.603D+00 Coeff: -0.107D-02 0.359D-02 0.128D-01 0.142D+00 0.240D+00 0.603D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.21D-06 MaxDP=2.08D-04 DE=-8.89D-05 OVMax= 2.77D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.95529718699 Delta-E= -0.000087634939 Rises=F Damp=F DIIS: error= 6.63D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95529718699 IErMin= 1 ErrMin= 6.63D-05 ErrMax= 6.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-06 BMatP= 7.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.21D-06 MaxDP=2.08D-04 DE=-8.76D-05 OVMax= 2.69D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.41D-05 CP: 1.00D+00 E= -2856.95530327221 Delta-E= -0.000006085225 Rises=F Damp=F DIIS: error= 3.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95530327221 IErMin= 2 ErrMin= 3.39D-05 ErrMax= 3.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-06 BMatP= 7.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D+00 0.797D+00 Coeff: 0.203D+00 0.797D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.96D-06 MaxDP=2.34D-04 DE=-6.09D-06 OVMax= 3.03D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.96D-06 CP: 1.00D+00 1.00D+00 E= -2856.95530262063 Delta-E= 0.000000651578 Rises=F Damp=F DIIS: error= 5.64D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95530327221 IErMin= 2 ErrMin= 3.39D-05 ErrMax= 5.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-06 BMatP= 1.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-02 0.561D+00 0.438D+00 Coeff: 0.155D-02 0.561D+00 0.438D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=1.74D-04 DE= 6.52D-07 OVMax= 2.29D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.22D-07 CP: 1.00D+00 1.01D+00 4.73D-01 E= -2856.95530435753 Delta-E= -0.000001736891 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95530435753 IErMin= 4 ErrMin= 1.42D-05 ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-08 BMatP= 1.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-02 0.337D+00 0.281D+00 0.387D+00 Coeff: -0.508D-02 0.337D+00 0.281D+00 0.387D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.20D-07 MaxDP=3.48D-05 DE=-1.74D-06 OVMax= 5.32D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.01D+00 4.72D-01 4.56D-01 E= -2856.95530442070 Delta-E= -0.000000063170 Rises=F Damp=F DIIS: error= 2.33D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95530442070 IErMin= 5 ErrMin= 2.33D-06 ErrMax= 2.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-09 BMatP= 8.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-02 0.165D+00 0.139D+00 0.223D+00 0.476D+00 Coeff: -0.297D-02 0.165D+00 0.139D+00 0.223D+00 0.476D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.06D-08 MaxDP=5.69D-06 DE=-6.32D-08 OVMax= 9.77D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.16D-08 CP: 1.00D+00 1.01D+00 4.70D-01 4.66D-01 7.91D-01 E= -2856.95530442257 Delta-E= -0.000000001879 Rises=F Damp=F DIIS: error= 4.27D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95530442257 IErMin= 6 ErrMin= 4.27D-07 ErrMax= 4.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-10 BMatP= 2.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-03 0.212D-01 0.183D-01 0.408D-01 0.235D+00 0.685D+00 Coeff: -0.544D-03 0.212D-01 0.183D-01 0.408D-01 0.235D+00 0.685D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=1.70D-06 DE=-1.88D-09 OVMax= 4.27D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 1.01D+00 4.71D-01 4.76D-01 8.42D-01 CP: 8.26D-01 E= -2856.95530442278 Delta-E= -0.000000000207 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95530442278 IErMin= 7 ErrMin= 1.24D-07 ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-11 BMatP= 1.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.522D-04-0.244D-02-0.172D-02 0.344D-02 0.936D-01 0.395D+00 Coeff-Com: 0.512D+00 Coeff: -0.522D-04-0.244D-02-0.172D-02 0.344D-02 0.936D-01 0.395D+00 Coeff: 0.512D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=8.81D-09 MaxDP=1.29D-06 DE=-2.07D-10 OVMax= 2.91D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 6.27D-09 CP: 1.00D+00 1.01D+00 4.71D-01 4.76D-01 8.55D-01 CP: 8.65D-01 6.42D-01 E= -2856.95530442295 Delta-E= -0.000000000169 Rises=F Damp=F DIIS: error= 7.62D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.95530442295 IErMin= 8 ErrMin= 7.62D-08 ErrMax= 7.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-12 BMatP= 3.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.577D-04-0.511D-02-0.414D-02-0.493D-02 0.186D-01 0.129D+00 Coeff-Com: 0.323D+00 0.544D+00 Coeff: 0.577D-04-0.511D-02-0.414D-02-0.493D-02 0.186D-01 0.129D+00 Coeff: 0.323D+00 0.544D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.13D-09 MaxDP=4.47D-07 DE=-1.69D-10 OVMax= 1.01D-06 SCF Done: E(RB3LYP) = -2856.95530442 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0088 KE= 2.832150182510D+03 PE=-2.211200450815D+04 EE= 8.713295665734D+03 Leave Link 502 at Sat Mar 29 17:57:58 2014, MaxMem= 1048576000 cpu: 1625.2 (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 17:57:59 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 17:57:59 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 17:58:52 2014, MaxMem= 1048576000 cpu: 423.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.58647898D+00-1.36935968D-01-4.69639185D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000817787 -0.004108907 0.001059427 2 6 0.007667162 -0.003478091 -0.003399335 3 6 -0.000550943 -0.002461685 -0.005320667 4 6 -0.000419593 0.002902227 -0.003852169 5 6 -0.002993444 0.000392693 0.002184172 6 1 -0.001505647 0.002908782 0.005234147 7 1 0.002120980 -0.003307724 0.001783083 8 1 0.003273302 0.000265994 0.000441765 9 1 0.000230748 0.004711889 0.000761136 10 8 -0.002199571 0.000254770 0.004251772 11 8 -0.003422798 -0.005704172 -0.000619595 12 8 0.000306114 0.000452714 0.001675066 13 1 -0.000144190 0.001274637 0.000695021 14 8 0.000116941 -0.001216105 -0.000121412 15 1 -0.001151095 -0.001316541 0.000271121 16 6 -0.003974279 0.012263369 0.010789584 17 8 0.001654399 0.000256381 -0.006395934 18 8 0.001750438 -0.005516230 -0.006532580 19 6 0.000352053 -0.003525159 -0.001491430 20 1 -0.000414659 -0.002468011 -0.001103821 21 1 0.001190106 0.000659137 -0.005406130 22 1 0.001195845 0.003031684 0.001682683 23 6 0.002830577 -0.000767423 -0.000893841 24 6 0.001029831 0.007008566 -0.008346064 25 6 -0.001741655 0.000968857 -0.003148436 26 6 0.002151534 -0.002927540 0.003656574 27 6 -0.000048585 -0.001512872 0.005276739 28 1 -0.003048887 0.002146333 -0.000848507 29 1 0.004179253 -0.003941059 0.002570132 30 1 -0.003095751 0.002517956 -0.002787505 31 1 0.002408716 0.003110260 -0.002765754 32 1 -0.005102022 -0.006728532 0.006285799 33 8 -0.002694738 -0.001442340 0.001698585 34 8 -0.003405841 -0.004430944 0.002164863 35 8 -0.000605481 0.001429496 0.001611398 36 1 0.001450656 -0.000190490 -0.000470117 37 8 -0.000564192 0.001809633 0.001240888 38 1 -0.001259922 -0.000662923 0.000320119 39 6 -0.005835629 -0.008846076 -0.004920928 40 8 0.000621092 0.003642574 0.002934084 41 8 0.004904074 0.006295360 0.002515300 42 6 -0.000236134 -0.001556883 -0.001835674 43 1 0.000367812 0.003361040 -0.002341977 44 1 0.003461555 -0.001893557 0.001376606 45 1 -0.003958676 -0.000111455 0.003107027 46 6 0.007176989 -0.001768305 -0.003328295 47 6 -0.000308403 0.001160301 0.003583862 48 6 -0.000263903 -0.005803613 -0.001441717 49 6 -0.001948188 -0.004070936 -0.003570580 50 6 -0.000200712 0.001240327 -0.006733143 51 1 -0.003338021 0.001255794 0.002882215 52 1 -0.001158578 0.004045270 -0.003073201 53 1 0.001416129 0.004042341 0.004582807 54 1 0.001618122 -0.001659656 0.004974647 55 1 0.000985093 0.002221371 -0.004755743 56 8 0.001263743 0.001814234 0.000814037 57 8 0.000802766 0.003556471 0.004635812 58 8 -0.000590852 0.000779807 -0.001126023 59 1 -0.000265994 -0.000628040 0.000328182 60 8 -0.001417767 0.001619350 0.001795667 61 1 -0.002570228 0.001121516 -0.000210286 62 6 -0.002146165 0.008517602 0.001856008 63 8 -0.001357285 -0.005469479 -0.001095920 64 8 0.010218475 -0.001429466 0.000995893 65 6 -0.000416663 0.003324568 0.000398574 66 1 -0.000864999 -0.000816136 0.003909769 67 1 0.003943839 -0.000809026 -0.000880635 68 1 -0.003227286 -0.001115123 -0.003804414 69 6 0.006695487 -0.004279784 0.002540103 70 6 0.002153246 -0.000073166 -0.005840728 71 6 -0.001433033 0.001238086 0.000600424 72 6 0.000767358 -0.001221505 0.001243075 73 6 -0.001784097 -0.003526432 0.002787595 74 1 -0.003171400 0.000736738 -0.004048789 75 1 0.002910577 -0.001544200 0.001275197 76 1 -0.003627123 -0.001024332 -0.004510796 77 1 0.001123611 0.003180161 -0.003671099 78 1 0.002814950 0.001762861 0.003376897 79 8 -0.001718128 -0.000317520 0.001535748 80 8 -0.001171446 -0.000649857 -0.003323240 81 1 -0.002110479 0.000698623 0.001089740 82 8 0.000138024 -0.000487054 0.000829137 83 1 -0.000240975 0.001059533 -0.000068536 84 8 -0.001872861 0.001434279 -0.000919942 85 1 -0.001378570 -0.002319151 0.000442902 86 6 -0.004597902 -0.007358719 -0.002924669 87 8 0.000534483 0.003203733 0.003616467 88 8 0.005422778 0.005144545 0.000597475 89 1 -0.000876282 -0.000335645 0.001650308 ------------------------------------------------------------------- Cartesian Forces: Max 0.012263369 RMS 0.003203884 Leave Link 716 at Sat Mar 29 17:58:52 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 0.026606889 RMS 0.003356672 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 = .33567D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 4.61D-03 DEPred=-7.33D-03 R=-6.29D-01 Trust test=-6.29D-01 RLast= 6.65D-01 DXMaxT set to 2.52D-01 ITU= -1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60931. Iteration 1 RMS(Cart)= 0.21192547 RMS(Int)= 0.00356056 Iteration 2 RMS(Cart)= 0.01745661 RMS(Int)= 0.00005794 Iteration 3 RMS(Cart)= 0.00004797 RMS(Int)= 0.00005603 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005603 ITry= 1 IFail=0 DXMaxC= 8.72D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54131 -0.00260 -0.00186 0.00000 -0.00185 2.53946 R2 2.59973 -0.00389 -0.00344 0.00000 -0.00344 2.59629 R3 2.86631 -0.00805 -0.00281 0.00000 -0.00281 2.86350 R4 2.89044 0.00065 -0.00197 0.00000 -0.00198 2.88845 R5 2.08477 -0.00471 -0.01810 0.00000 -0.01810 2.06667 R6 2.75694 -0.00197 -0.00277 0.00000 -0.00277 2.75417 R7 2.63097 -0.00607 -0.00843 0.00000 -0.00843 2.62254 R8 2.90628 0.00170 -0.00328 0.00000 -0.00327 2.90301 R9 2.08306 -0.00614 -0.01959 0.00000 -0.01959 2.06348 R10 2.67118 0.00164 0.00451 0.00000 0.00451 2.67569 R11 2.83454 0.00194 0.00505 0.00000 0.00506 2.83960 R12 2.09330 -0.00428 -0.01647 0.00000 -0.01647 2.07683 R13 2.70291 0.00233 0.00682 0.00000 0.00682 2.70972 R14 2.05815 -0.00314 -0.00930 0.00000 -0.00930 2.04885 R15 2.71890 -0.00184 -0.00111 0.00000 -0.00111 2.71779 R16 1.83345 0.00113 0.00185 0.00000 0.00185 1.83530 R17 1.83109 0.00141 0.00228 0.00000 0.00228 1.83337 R18 2.55612 -0.00854 -0.01073 0.00000 -0.01073 2.54539 R19 2.29890 -0.00458 -0.01094 0.00000 -0.01094 2.28796 R20 2.71130 0.00240 0.00335 0.00000 0.00335 2.71466 R21 2.06735 -0.00161 -0.01456 0.00000 -0.01456 2.05279 R22 2.07812 -0.00538 -0.01625 0.00000 -0.01625 2.06187 R23 2.07850 -0.00339 -0.01191 0.00000 -0.01191 2.06659 R24 2.89825 -0.00287 -0.00089 0.00000 -0.00088 2.89737 R25 2.09511 -0.00356 -0.01547 0.00000 -0.01547 2.07963 R26 2.70120 -0.00137 -0.00085 0.00000 -0.00085 2.70035 R27 2.87960 -0.00083 0.00493 0.00000 0.00493 2.88454 R28 2.91377 -0.00033 -0.00272 0.00000 -0.00273 2.91104 R29 2.08585 -0.01043 -0.02527 0.00000 -0.02527 2.06058 R30 2.66371 0.00075 0.00123 0.00000 0.00122 2.66494 R31 2.69552 0.00068 0.00001 0.00000 0.00001 2.69553 R32 2.91312 0.00062 0.00203 0.00000 0.00203 2.91515 R33 2.08535 -0.00625 -0.01990 0.00000 -0.01990 2.06546 R34 2.66864 0.00188 0.00514 0.00000 0.00514 2.67378 R35 2.91083 -0.00025 -0.00123 0.00000 -0.00122 2.90961 R36 2.08814 -0.00486 -0.01767 0.00000 -0.01767 2.07047 R37 2.66518 0.00265 0.00453 0.00000 0.00453 2.66971 R38 2.08219 -0.00480 -0.01587 0.00000 -0.01587 2.06632 R39 2.69755 0.00377 -0.00041 0.00000 -0.00041 2.69714 R40 1.83353 0.00080 0.00140 0.00000 0.00140 1.83493 R41 1.83765 0.00046 0.00115 0.00000 0.00115 1.83880 R42 2.53602 -0.00307 -0.00841 0.00000 -0.00841 2.52761 R43 2.30409 -0.00678 -0.01002 0.00000 -0.01002 2.29407 R44 2.71955 0.00006 0.00202 0.00000 0.00202 2.72158 R45 2.07712 -0.00407 -0.01251 0.00000 -0.01251 2.06461 R46 2.07667 -0.00413 -0.01261 0.00000 -0.01261 2.06406 R47 2.07358 -0.00498 -0.01524 0.00000 -0.01524 2.05834 R48 2.88951 0.01063 0.00733 0.00000 0.00734 2.89685 R49 2.09084 -0.00457 -0.01666 0.00000 -0.01666 2.07418 R50 2.71150 -0.00169 -0.00186 0.00000 -0.00186 2.70964 R51 2.87410 0.00077 0.00684 0.00000 0.00684 2.88094 R52 2.93066 0.00213 0.00269 0.00000 0.00268 2.93334 R53 2.08241 -0.00523 -0.01816 0.00000 -0.01816 2.06425 R54 2.68609 -0.00201 -0.00137 0.00000 -0.00138 2.68471 R55 2.66637 -0.00102 -0.00279 0.00000 -0.00279 2.66358 R56 2.91342 -0.00105 -0.00085 0.00000 -0.00085 2.91256 R57 2.08817 -0.00509 -0.01729 0.00000 -0.01729 2.07088 R58 2.67511 0.00036 0.00222 0.00000 0.00222 2.67733 R59 2.98087 -0.00319 0.00178 0.00000 0.00178 2.98265 R60 2.08304 -0.00625 -0.02089 0.00000 -0.02089 2.06215 R61 2.68066 0.00251 0.00663 0.00000 0.00663 2.68729 R62 2.07967 -0.00528 -0.01732 0.00000 -0.01732 2.06235 R63 2.71035 -0.00389 -0.00552 0.00000 -0.00552 2.70482 R64 1.83702 -0.00001 0.00056 0.00000 0.00056 1.83758 R65 1.83378 0.00061 0.00133 0.00000 0.00133 1.83511 R66 2.55038 -0.00474 -0.00542 0.00000 -0.00542 2.54496 R67 2.29624 -0.00807 -0.01151 0.00000 -0.01151 2.28473 R68 2.72559 0.00069 0.00265 0.00000 0.00265 2.72824 R69 2.07676 -0.00403 -0.01252 0.00000 -0.01252 2.06423 R70 2.07623 -0.00412 -0.01293 0.00000 -0.01293 2.06330 R71 2.07354 -0.00502 -0.01547 0.00000 -0.01547 2.05807 R72 2.90512 0.00316 0.00316 0.00000 0.00317 2.90829 R73 2.08732 -0.00506 -0.01837 0.00000 -0.01837 2.06894 R74 2.70136 0.00190 0.00685 0.00000 0.00684 2.70819 R75 2.91606 -0.00241 0.00480 0.00000 0.00480 2.92087 R76 2.93072 0.00184 0.00655 0.00000 0.00655 2.93727 R77 2.08409 -0.00473 -0.01646 0.00000 -0.01646 2.06763 R78 2.72683 0.00275 0.00314 0.00000 0.00314 2.72997 R79 2.62126 -0.00118 -0.00223 0.00000 -0.00223 2.61904 R80 2.91068 -0.00062 -0.00129 0.00000 -0.00129 2.90939 R81 2.08719 -0.00352 -0.01488 0.00000 -0.01488 2.07231 R82 2.69004 0.00060 0.00252 0.00000 0.00252 2.69256 R83 2.91293 -0.00505 -0.00756 0.00000 -0.00754 2.90539 R84 2.08819 -0.00567 -0.01900 0.00000 -0.01900 2.06919 R85 2.66126 0.00189 0.00619 0.00000 0.00619 2.66745 R86 2.08426 -0.00494 -0.01692 0.00000 -0.01692 2.06734 R87 1.84260 -0.00040 0.00166 0.00000 0.00166 1.84426 R88 1.83210 0.00077 0.00180 0.00000 0.00180 1.83390 R89 1.84357 0.00039 0.00202 0.00000 0.00202 1.84558 R90 2.53959 -0.00468 -0.00885 0.00000 -0.00885 2.53074 R91 2.29613 -0.00721 -0.01169 0.00000 -0.01169 2.28444 R92 1.85716 -0.00077 0.00085 0.00000 0.00085 1.85801 A1 2.14590 0.00360 0.00206 0.00000 0.00207 2.14797 A2 2.06320 0.00946 0.00673 0.00000 0.00672 2.06992 A3 2.07325 -0.01302 -0.00879 0.00000 -0.00879 2.06446 A4 1.93488 -0.00053 -0.00062 0.00000 -0.00061 1.93427 A5 1.93139 -0.00141 -0.00510 0.00000 -0.00506 1.92633 A6 1.88154 0.00563 0.01100 0.00000 0.01102 1.89256 A7 1.88776 0.00039 -0.00542 0.00000 -0.00542 1.88234 A8 1.96211 -0.00191 -0.01560 0.00000 -0.01563 1.94648 A9 1.86534 -0.00230 0.01600 0.00000 0.01602 1.88136 A10 1.91467 0.00041 0.00092 0.00000 0.00095 1.91563 A11 1.88680 -0.00066 -0.00382 0.00000 -0.00381 1.88299 A12 1.95962 -0.00040 -0.00134 0.00000 -0.00136 1.95826 A13 1.88483 0.00012 -0.00737 0.00000 -0.00737 1.87746 A14 1.94840 0.00002 0.00277 0.00000 0.00277 1.95117 A15 1.86639 0.00051 0.00843 0.00000 0.00843 1.87482 A16 1.94750 -0.00085 -0.00509 0.00000 -0.00506 1.94244 A17 1.86400 -0.00010 -0.00754 0.00000 -0.00755 1.85645 A18 1.85811 0.00082 0.00232 0.00000 0.00233 1.86044 A19 1.90430 -0.00007 0.00102 0.00000 0.00106 1.90536 A20 1.96099 0.00000 0.00163 0.00000 0.00161 1.96259 A21 1.92634 0.00022 0.00720 0.00000 0.00720 1.93354 A22 2.14838 -0.00256 -0.00334 0.00000 -0.00330 2.14508 A23 2.05634 0.00026 -0.00482 0.00000 -0.00482 2.05151 A24 2.07805 0.00229 0.00835 0.00000 0.00835 2.08640 A25 2.01090 0.00049 0.00339 0.00000 0.00338 2.01428 A26 2.07116 -0.00610 -0.00271 0.00000 -0.00271 2.06844 A27 1.87662 0.00163 0.00255 0.00000 0.00255 1.87917 A28 1.88025 0.00155 0.00360 0.00000 0.00360 1.88385 A29 2.18661 -0.02661 -0.03543 0.00000 -0.03486 2.15175 A30 2.07381 0.00689 -0.00059 0.00000 -0.00002 2.07379 A31 2.02176 0.01987 0.03494 0.00000 0.03551 2.05728 A32 2.23020 -0.02024 -0.01625 0.00000 -0.01625 2.21395 A33 1.94671 0.00126 0.00488 0.00000 0.00489 1.95160 A34 1.81309 0.00238 0.00533 0.00000 0.00534 1.81842 A35 1.94110 0.00043 0.00293 0.00000 0.00293 1.94404 A36 1.92025 -0.00033 -0.00230 0.00000 -0.00229 1.91797 A37 1.92926 -0.00258 -0.00574 0.00000 -0.00574 1.92352 A38 1.91004 -0.00090 -0.00478 0.00000 -0.00478 1.90527 A39 1.88957 -0.00036 -0.00622 0.00000 -0.00622 1.88334 A40 1.94554 0.00106 -0.00086 0.00000 -0.00081 1.94472 A41 1.97156 -0.00338 -0.00086 0.00000 -0.00088 1.97068 A42 1.90511 -0.00023 0.00373 0.00000 0.00373 1.90883 A43 1.85453 0.00151 -0.00014 0.00000 -0.00012 1.85441 A44 1.89453 0.00146 0.00447 0.00000 0.00444 1.89897 A45 1.93409 -0.00049 0.00019 0.00000 0.00017 1.93426 A46 1.97794 0.00077 -0.00095 0.00000 -0.00089 1.97705 A47 1.85756 -0.00168 -0.00904 0.00000 -0.00903 1.84853 A48 1.83112 0.00043 0.00536 0.00000 0.00534 1.83646 A49 1.90354 0.00356 0.00941 0.00000 0.00941 1.91295 A50 1.95996 -0.00238 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D179 0.48815 0.00093 0.04360 0.00000 0.04361 0.53176 D180 -3.11265 -0.00056 -0.00990 0.00000 -0.00983 -3.12248 D181 0.06510 0.00177 0.01127 0.00000 0.01121 0.07631 D182 -1.11606 0.00018 0.00208 0.00000 0.00207 -1.11399 D183 0.99054 -0.00006 -0.00125 0.00000 -0.00125 0.98930 D184 3.07708 -0.00003 -0.00033 0.00000 -0.00032 3.07675 D185 -2.66388 -0.00393 -0.01351 0.00000 -0.01351 -2.67740 D186 1.49278 0.00184 0.00414 0.00000 0.00414 1.49692 D187 -0.60147 0.00097 0.00042 0.00000 0.00040 -0.60106 D188 1.58629 -0.00437 -0.01194 0.00000 -0.01194 1.57435 D189 -0.54023 0.00141 0.00570 0.00000 0.00571 -0.53452 D190 -2.63448 0.00053 0.00198 0.00000 0.00198 -2.63250 D191 -0.59150 -0.00378 -0.01850 0.00000 -0.01850 -0.61000 D192 -2.71802 0.00199 -0.00085 0.00000 -0.00085 -2.71887 D193 1.47092 0.00112 -0.00457 0.00000 -0.00458 1.46634 D194 -0.54038 -0.00218 -0.00882 0.00000 -0.00882 -0.54920 D195 -2.60750 -0.00128 -0.00095 0.00000 -0.00096 -2.60847 D196 1.65654 0.00071 -0.00404 0.00000 -0.00402 1.65252 D197 2.38841 -0.00031 0.01338 0.00000 0.01340 2.40180 D198 -0.74399 -0.00108 0.00165 0.00000 0.00163 -0.74237 D199 -1.81602 0.00046 0.00649 0.00000 0.00651 -1.80951 D200 1.33477 -0.00031 -0.00524 0.00000 -0.00526 1.32951 D201 0.17240 0.00067 0.01499 0.00000 0.01502 0.18742 D202 -2.96000 -0.00010 0.00327 0.00000 0.00325 -2.95675 D203 1.62706 -0.00025 -0.01243 0.00000 -0.01244 1.61462 D204 -0.46475 -0.00008 -0.00640 0.00000 -0.00641 -0.47116 D205 -2.57249 -0.00045 -0.00922 0.00000 -0.00923 -2.58173 D206 -0.50847 0.00095 -0.00119 0.00000 -0.00120 -0.50967 D207 -2.60028 0.00112 0.00484 0.00000 0.00483 -2.59545 D208 1.57516 0.00074 0.00202 0.00000 0.00201 1.57717 D209 -2.56708 -0.00134 -0.02174 0.00000 -0.02175 -2.58883 D210 1.62429 -0.00117 -0.01571 0.00000 -0.01571 1.60858 D211 -0.48345 -0.00154 -0.01853 0.00000 -0.01854 -0.50199 D212 1.10735 0.00015 0.00325 0.00000 0.00324 1.11059 D213 -1.04287 0.00080 0.01102 0.00000 0.01103 -1.03185 D214 -3.05486 0.00051 0.01060 0.00000 0.01059 -3.04427 D215 1.03768 -0.00120 -0.00807 0.00000 -0.00808 1.02959 D216 -3.11517 -0.00136 -0.01353 0.00000 -0.01354 -3.12872 D217 -1.07219 -0.00072 -0.01341 0.00000 -0.01339 -1.08557 D218 -0.51964 -0.00092 0.00542 0.00000 0.00541 -0.51423 D219 1.53447 -0.00031 0.00231 0.00000 0.00230 1.53676 D220 -2.72368 0.00135 0.01137 0.00000 0.01136 -2.71232 D221 1.56418 -0.00108 -0.00020 0.00000 -0.00021 1.56397 D222 -2.66490 -0.00048 -0.00332 0.00000 -0.00332 -2.66823 D223 -0.63986 0.00118 0.00574 0.00000 0.00574 -0.63412 D224 -2.63038 -0.00146 -0.00166 0.00000 -0.00167 -2.63205 D225 -0.57627 -0.00086 -0.00477 0.00000 -0.00479 -0.58106 D226 1.44876 0.00080 0.00428 0.00000 0.00428 1.45305 D227 1.30913 0.00043 -0.00972 0.00000 -0.00972 1.29941 D228 -2.84139 0.00060 -0.00371 0.00000 -0.00371 -2.84510 D229 -0.77209 0.00012 -0.00933 0.00000 -0.00932 -0.78142 D230 -1.01287 -0.00395 -0.01183 0.00000 -0.01187 -1.02474 D231 1.06289 0.00060 -0.00467 0.00000 -0.00466 1.05824 D232 -3.13411 0.00076 0.00514 0.00000 0.00519 -3.12892 D233 -3.05544 -0.00323 -0.00053 0.00000 -0.00058 -3.05603 D234 -0.97968 0.00131 0.00663 0.00000 0.00663 -0.97306 D235 1.10650 0.00148 0.01644 0.00000 0.01647 1.12297 D236 1.20104 -0.00334 -0.01007 0.00000 -0.01012 1.19092 D237 -3.00638 0.00120 -0.00292 0.00000 -0.00291 -3.00929 D238 -0.92020 0.00137 0.00690 0.00000 0.00693 -0.91327 D239 0.94218 0.00183 0.02251 0.00000 0.02253 0.96471 D240 -1.24255 0.00127 0.02399 0.00000 0.02399 -1.21855 D241 2.98487 0.00162 0.01915 0.00000 0.01913 3.00401 D242 0.00534 -0.00010 -0.00158 0.00000 -0.00151 0.00382 D243 3.13794 0.00064 0.01011 0.00000 0.01005 -3.13519 Item Value Threshold Converged? Maximum Force 0.026607 0.000450 NO RMS Force 0.003357 0.000300 NO Maximum Displacement 0.871796 0.001800 NO RMS Displacement 0.218306 0.001200 NO Predicted change in Energy=-3.298443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 17:58:52 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 -7.499605 0.350587 0.925252 2 6 0 -5.599334 0.007476 -0.489444 3 6 0 -6.373526 0.651444 -1.639337 4 6 0 -7.856800 0.261977 -1.549074 5 6 0 -8.333726 0.256199 -0.124125 6 1 0 -5.982729 0.246447 -2.575071 7 1 0 -8.412144 1.024922 -2.112397 8 1 0 -9.395940 0.193325 0.083828 9 1 0 -5.678645 -1.082537 -0.529645 10 8 0 -6.135587 0.447446 0.792352 11 8 0 -4.277797 0.424883 -0.562058 12 8 0 -6.200413 2.056137 -1.680375 13 1 0 -6.338567 2.396556 -0.781344 14 8 0 -7.981601 -1.022819 -2.173458 15 1 0 -8.899182 -1.319178 -2.066399 16 6 0 -8.091231 0.409656 2.319031 17 8 0 -7.456538 -0.056326 3.411888 18 8 0 -9.201839 0.869893 2.462619 19 6 0 -6.206638 -0.763574 3.446261 20 1 0 -5.366635 -0.109627 3.230003 21 1 0 -6.136007 -1.132153 4.470783 22 1 0 -6.210460 -1.613707 2.758362 23 6 0 -2.302611 -1.003789 -0.765374 24 6 0 -0.931610 0.941387 -0.945835 25 6 0 -1.786276 1.711802 0.078375 26 6 0 -2.515479 0.731456 1.020124 27 6 0 -3.285640 -0.304519 0.180907 28 1 0 -1.551606 -1.522262 -0.150341 29 1 0 -2.539694 2.272614 -0.480628 30 1 0 -1.767405 0.200599 1.619297 31 1 0 -3.765744 -1.037673 0.834832 32 1 0 -0.568291 1.608874 -1.727792 33 8 0 -1.647873 -0.067051 -1.623146 34 8 0 0.173975 0.414121 -0.214862 35 8 0 -1.006576 2.675981 0.759825 36 1 0 -0.343058 2.184199 1.270449 37 8 0 -3.356880 1.387703 1.945997 38 1 0 -4.095134 1.758269 1.431710 39 6 0 -2.966086 -2.077104 -1.624322 40 8 0 -2.206577 -2.420348 -2.670450 41 8 0 -4.022284 -2.605810 -1.343898 42 6 0 -2.746423 -3.458546 -3.510021 43 1 0 -2.873420 -4.383105 -2.941942 44 1 0 -3.713512 -3.154834 -3.916862 45 1 0 -2.019785 -3.595494 -4.309808 46 6 0 2.518274 0.634450 -0.692694 47 6 0 3.589988 -0.988479 0.646586 48 6 0 2.926509 -1.996614 -0.329607 49 6 0 1.443905 -1.651368 -0.570805 50 6 0 1.232619 -0.144972 -0.991895 51 1 0 3.292831 0.344302 -1.414233 52 1 0 2.957734 -2.982683 0.147476 53 1 0 1.106400 -2.300839 -1.380183 54 1 0 0.983638 -0.091198 -2.053100 55 1 0 3.503072 -1.331731 1.679960 56 8 0 2.945676 0.277577 0.628659 57 8 0 4.950459 -0.857069 0.302263 58 8 0 3.565361 -2.023207 -1.593897 59 1 0 4.450964 -2.397533 -1.448423 60 8 0 0.664591 -2.003406 0.565406 61 1 0 0.721696 -1.263478 1.191727 62 6 0 2.351387 2.144716 -0.816914 63 8 0 3.142257 2.818580 0.039898 64 8 0 1.634974 2.669637 -1.637249 65 6 0 3.011049 4.255361 -0.012858 66 1 0 3.324866 4.631298 -0.989284 67 1 0 1.972466 4.542013 0.164101 68 1 0 3.658229 4.635463 0.776307 69 6 0 7.218104 -1.454150 0.834998 70 6 0 7.455988 0.642191 -0.366591 71 6 0 6.658724 1.467612 0.681747 72 6 0 6.154842 0.597518 1.847663 73 6 0 5.909502 -0.841344 1.364663 74 1 0 7.762496 -1.880447 1.683867 75 1 0 5.791636 1.906780 0.173943 76 1 0 6.954155 0.581115 2.595848 77 1 0 5.539809 -1.446376 2.197773 78 1 0 6.802451 0.284675 -1.167979 79 8 0 8.104907 -0.485009 0.262146 80 8 0 8.449038 1.398590 -0.968694 81 1 0 9.027126 1.697914 -0.241591 82 8 0 7.483116 2.486756 1.240224 83 1 0 7.577664 3.180792 0.568535 84 8 0 5.019943 1.130047 2.496433 85 1 0 4.321489 1.278453 1.830126 86 6 0 6.954680 -2.594616 -0.174455 87 8 0 7.759037 -2.567482 -1.244858 88 8 0 6.102435 -3.436466 -0.012136 89 1 0 8.352773 -1.793564 -1.121392 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1276896 0.0224671 0.0213437 Leave Link 202 at Sat Mar 29 17:58:52 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 7728.4186810500 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 17:58:52 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= 1.11D-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= 710 710 710 710 710 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 17:58:55 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 17:58:55 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_Geom9-213031/Gau-37574.chk" B after Tr= 0.001286 -0.007035 -0.002557 Rot= 0.999999 0.001099 0.000209 0.000017 Ang= 0.13 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.002400 0.011826 0.002331 Rot= 0.999998 -0.001731 -0.000265 -0.000062 Ang= -0.20 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.91D-01 Max alpha theta= 6.494 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 17:58:59 2014, MaxMem= 1048576000 cpu: 28.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96243904066 DIIS: error= 3.52D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96243904066 IErMin= 1 ErrMin= 3.52D-04 ErrMax= 3.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-04 BMatP= 2.81D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.52D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 19.152 Goal= None Shift= 0.000 RMSDP=4.73D-05 MaxDP=5.19D-03 OVMax= 3.46D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.72D-05 CP: 1.00D+00 E= -2856.96257599576 Delta-E= -0.000136955101 Rises=F Damp=F DIIS: error= 2.59D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96257599576 IErMin= 2 ErrMin= 2.59D-04 ErrMax= 2.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-04 BMatP= 2.81D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 Coeff-Com: 0.472D+00 0.528D+00 Coeff-En: 0.240D+00 0.760D+00 Coeff: 0.471D+00 0.529D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=2.66D-03 DE=-1.37D-04 OVMax= 2.94D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.91D-05 CP: 1.00D+00 8.11D-01 E= -2856.96270276235 Delta-E= -0.000126766588 Rises=F Damp=F DIIS: error= 1.86D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96270276235 IErMin= 3 ErrMin= 1.86D-04 ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-05 BMatP= 2.38D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 Coeff-Com: 0.181D-01 0.347D+00 0.635D+00 Coeff-En: 0.000D+00 0.261D+00 0.739D+00 Coeff: 0.181D-01 0.346D+00 0.635D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.10D-06 MaxDP=1.45D-03 DE=-1.27D-04 OVMax= 2.02D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 4.96D-06 CP: 1.00D+00 8.93D-01 6.55D-01 E= -2856.96274743862 Delta-E= -0.000044676275 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96274743862 IErMin= 4 ErrMin= 1.27D-04 ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 6.94D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: -0.134D-01 0.205D+00 0.425D+00 0.384D+00 Coeff-En: 0.000D+00 0.000D+00 0.530D-01 0.947D+00 Coeff: -0.133D-01 0.205D+00 0.424D+00 0.385D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=3.87D-04 DE=-4.47D-05 OVMax= 7.76D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96277492346 Delta-E= -0.000027484841 Rises=F Damp=F DIIS: error= 6.56D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96277492346 IErMin= 1 ErrMin= 6.56D-05 ErrMax= 6.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-06 BMatP= 6.78D-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=3.23D-06 MaxDP=3.87D-04 DE=-2.75D-05 OVMax= 3.41D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.19D-05 CP: 1.00D+00 E= -2856.96278046917 Delta-E= -0.000005545706 Rises=F Damp=F DIIS: error= 3.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96278046917 IErMin= 2 ErrMin= 3.76D-05 ErrMax= 3.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-07 BMatP= 6.78D-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= 0.204 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=2.96D-04 DE=-5.55D-06 OVMax= 5.89D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.34D-06 CP: 1.00D+00 1.01D+00 E= -2856.96277922970 Delta-E= 0.000001239470 Rises=F Damp=F DIIS: error= 6.86D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96278046917 IErMin= 2 ErrMin= 3.76D-05 ErrMax= 6.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-06 BMatP= 8.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-02 0.637D+00 0.367D+00 Coeff: -0.424D-02 0.637D+00 0.367D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=2.12D-04 DE= 1.24D-06 OVMax= 4.02D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.34D-07 CP: 1.00D+00 1.01D+00 3.83D-01 E= -2856.96278109031 Delta-E= -0.000001860613 Rises=F Damp=F DIIS: error= 2.90D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96278109031 IErMin= 4 ErrMin= 2.90D-06 ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-08 BMatP= 8.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-02 0.365D+00 0.219D+00 0.421D+00 Coeff: -0.512D-02 0.365D+00 0.219D+00 0.421D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=2.16D-05 DE=-1.86D-06 OVMax= 2.44D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 1.00D+00 1.01D+00 3.87D-01 5.56D-01 E= -2856.96278110924 Delta-E= -0.000000018928 Rises=F Damp=F DIIS: error= 5.87D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96278110924 IErMin= 5 ErrMin= 5.87D-07 ErrMax= 5.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-10 BMatP= 2.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-02 0.131D+00 0.795D-01 0.212D+00 0.580D+00 Coeff: -0.218D-02 0.131D+00 0.795D-01 0.212D+00 0.580D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.50D-08 MaxDP=3.64D-06 DE=-1.89D-08 OVMax= 4.03D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.99D-08 CP: 1.00D+00 1.01D+00 3.87D-01 5.81D-01 8.51D-01 E= -2856.96278110984 Delta-E= -0.000000000598 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96278110984 IErMin= 6 ErrMin= 1.73D-07 ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-11 BMatP= 8.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-03 0.184D-01 0.114D-01 0.482D-01 0.266D+00 0.656D+00 Coeff: -0.409D-03 0.184D-01 0.114D-01 0.482D-01 0.266D+00 0.656D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=1.02D-06 DE=-5.98D-10 OVMax= 9.89D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 8.94D-09 CP: 1.00D+00 1.01D+00 3.87D-01 5.90D-01 8.85D-01 CP: 8.20D-01 E= -2856.96278110992 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96278110992 IErMin= 7 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 7.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.407D-04-0.117D-02-0.515D-03 0.833D-02 0.996D-01 0.376D+00 Coeff-Com: 0.517D+00 Coeff: -0.407D-04-0.117D-02-0.515D-03 0.833D-02 0.996D-01 0.376D+00 Coeff: 0.517D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.04D-09 MaxDP=5.93D-07 DE=-8.37D-11 OVMax= 7.41D-07 SCF Done: E(RB3LYP) = -2856.96278111 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0086 KE= 2.832505565805D+03 PE=-2.214960052095D+04 EE= 8.731713492986D+03 Leave Link 502 at Sat Mar 29 18:01:48 2014, MaxMem= 1048576000 cpu: 1353.9 (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 18:01:49 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 18:01:49 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 18:02:43 2014, MaxMem= 1048576000 cpu: 428.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.53449293D+00-3.82208666D-01-4.41716767D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001416480 -0.001782337 -0.000427239 2 6 0.003177034 -0.002207833 -0.003153975 3 6 -0.000289709 -0.000335111 0.000104667 4 6 0.000259536 -0.000858920 0.000827748 5 6 -0.000254980 -0.000524846 0.000417602 6 1 0.001232487 0.001693952 -0.000946016 7 1 -0.000994800 -0.000426916 -0.001278329 8 1 -0.000353858 0.000731497 0.000060665 9 1 -0.001880442 -0.000830741 0.000265289 10 8 0.000397691 0.001909015 0.005113474 11 8 -0.001533387 0.000171010 0.001168644 12 8 -0.000075591 -0.000399123 0.001273872 13 1 -0.000341794 0.000169139 -0.000041707 14 8 -0.000149114 0.000660469 0.000167366 15 1 0.000122925 -0.000464086 0.000489983 16 6 0.000569118 -0.000283507 0.000056526 17 8 0.002154823 0.002206447 -0.000327397 18 8 -0.002570224 0.000734297 -0.000240042 19 6 -0.002504833 -0.001520810 -0.002334867 20 1 0.002788978 0.002974866 -0.001931721 21 1 0.000394613 -0.000460705 0.000017464 22 1 0.000073434 -0.000240998 -0.001213919 23 6 -0.000870486 0.000070993 -0.000858051 24 6 0.000176610 -0.000912958 0.000214328 25 6 0.000469649 0.000133430 -0.000354578 26 6 -0.000202816 0.000392349 0.000443468 27 6 0.000386516 0.000754250 0.000149524 28 1 0.000581303 -0.000435387 0.000440141 29 1 -0.000222068 0.000469721 -0.000679406 30 1 0.000051895 -0.000518261 0.001148701 31 1 0.000031523 -0.000450195 0.000347109 32 1 0.000514638 0.000507052 -0.000673636 33 8 -0.000441554 0.000415904 0.000746189 34 8 -0.000547644 0.000827060 0.000766602 35 8 -0.001353627 -0.000934713 0.001107623 36 1 0.000887418 0.000046022 -0.000876999 37 8 -0.000668171 -0.000183853 -0.000557425 38 1 -0.000646639 -0.000969645 0.000762344 39 6 0.001454917 0.001112617 0.000668892 40 8 -0.000087489 0.000178319 -0.000667940 41 8 -0.001181327 -0.000508958 0.000449329 42 6 -0.000396550 -0.000444102 -0.000187034 43 1 0.000078453 -0.000172320 0.000379781 44 1 -0.000264620 0.000280585 -0.000023761 45 1 0.000554018 0.000296507 -0.000071062 46 6 0.000905775 0.001362750 0.000062066 47 6 0.001021191 -0.000374103 0.001261517 48 6 -0.000737944 0.000166892 0.000230343 49 6 -0.000761055 -0.000142570 -0.000977047 50 6 0.000462706 -0.001324169 0.000122829 51 1 -0.000305891 -0.000369694 -0.000958713 52 1 0.000472549 -0.001207084 -0.000668167 53 1 -0.001661352 -0.000092791 -0.000374692 54 1 0.000598267 0.000719172 -0.000628827 55 1 -0.000896143 -0.000196795 0.000811476 56 8 0.001302060 0.001152351 0.000384679 57 8 -0.000969510 -0.000659168 -0.001181584 58 8 -0.000548003 -0.000006207 0.000127552 59 1 0.000231103 0.000187082 0.000147515 60 8 0.003517833 -0.000116682 0.001384327 61 1 -0.001986271 0.001011551 -0.000970652 62 6 0.000853255 -0.001759149 0.002858511 63 8 -0.001579022 -0.000409021 0.000100079 64 8 -0.000037147 0.000438614 -0.002234360 65 6 -0.000303031 0.000678675 -0.000135174 66 1 0.000191822 -0.000082274 -0.000343532 67 1 -0.000404046 -0.000128094 0.000082411 68 1 0.000377838 -0.000197499 0.000362536 69 6 -0.000417599 0.001051421 -0.000614713 70 6 0.000077545 0.001555343 -0.000952262 71 6 0.000246109 -0.000260055 0.000641929 72 6 -0.001493580 -0.000163468 -0.000576235 73 6 -0.000047523 0.001431030 -0.000347615 74 1 0.000758138 -0.000772942 0.000200307 75 1 -0.000166739 0.000771030 -0.000726812 76 1 0.000148512 -0.000666436 0.000919355 77 1 -0.000117483 -0.000769447 0.000402902 78 1 -0.001160341 -0.000083357 0.000003417 79 8 0.000813918 -0.001501951 0.000792191 80 8 0.001361739 -0.002068333 0.000473529 81 1 -0.001408732 0.001124147 -0.000127125 82 8 0.001052047 -0.000654841 -0.000610852 83 1 -0.000824023 0.000435877 0.000461761 84 8 0.001198875 0.001078117 -0.000623694 85 1 -0.000136211 -0.001318392 -0.000125838 86 6 0.000675018 0.002067892 0.000498151 87 8 0.000377634 0.000789777 0.001053610 88 8 -0.001008516 -0.001676993 -0.000260943 89 1 0.000383890 0.000110617 -0.000686382 ------------------------------------------------------------------- Cartesian Forces: Max 0.005113474 RMS 0.001017684 Leave Link 716 at Sat Mar 29 18:02:43 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 0.019723950 RMS 0.001846036 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 = .18460D-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 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00321 0.00324 0.00462 0.00505 0.00510 Eigenvalues --- 0.00514 0.00526 0.00581 0.00640 0.00681 Eigenvalues --- 0.00959 0.01015 0.01052 0.01060 0.01070 Eigenvalues --- 0.01269 0.01276 0.01291 0.01298 0.01315 Eigenvalues --- 0.01321 0.01368 0.01393 0.01417 0.01438 Eigenvalues --- 0.01458 0.01471 0.01508 0.01518 0.01521 Eigenvalues --- 0.01528 0.01574 0.01590 0.01600 0.01608 Eigenvalues --- 0.01660 0.01726 0.01824 0.02026 0.02163 Eigenvalues --- 0.02229 0.02259 0.02288 0.02666 0.02911 Eigenvalues --- 0.03016 0.03196 0.03215 0.03489 0.03694 Eigenvalues --- 0.04291 0.04328 0.04344 0.04446 0.04500 Eigenvalues --- 0.04554 0.04557 0.04693 0.04809 0.04840 Eigenvalues --- 0.04866 0.04911 0.04942 0.04979 0.05070 Eigenvalues --- 0.05157 0.05217 0.05277 0.05417 0.05527 Eigenvalues --- 0.05556 0.05734 0.05932 0.05993 0.06114 Eigenvalues --- 0.06337 0.06422 0.06508 0.06542 0.06639 Eigenvalues --- 0.06664 0.06775 0.06803 0.06899 0.06950 Eigenvalues --- 0.07017 0.07107 0.07138 0.07208 0.07482 Eigenvalues --- 0.07815 0.08113 0.08429 0.08673 0.09221 Eigenvalues --- 0.09281 0.09359 0.09707 0.10015 0.10214 Eigenvalues --- 0.10260 0.10474 0.10659 0.10681 0.10805 Eigenvalues --- 0.10828 0.11125 0.11259 0.12248 0.12722 Eigenvalues --- 0.13006 0.14788 0.15015 0.15084 0.15618 Eigenvalues --- 0.15943 0.15977 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 0.16011 0.16026 0.16267 Eigenvalues --- 0.16541 0.16876 0.17147 0.17265 0.17503 Eigenvalues --- 0.17862 0.18014 0.18856 0.19369 0.19498 Eigenvalues --- 0.19753 0.19842 0.19932 0.20160 0.20305 Eigenvalues --- 0.20509 0.20940 0.21433 0.23088 0.23562 Eigenvalues --- 0.24861 0.24971 0.24986 0.24991 0.24998 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25384 0.26060 0.26168 0.26304 Eigenvalues --- 0.26601 0.26729 0.27277 0.27544 0.27600 Eigenvalues --- 0.27666 0.27785 0.27967 0.28024 0.28292 Eigenvalues --- 0.28384 0.28595 0.30033 0.30376 0.30514 Eigenvalues --- 0.30566 0.30618 0.30689 0.30746 0.30768 Eigenvalues --- 0.30827 0.30863 0.30870 0.30885 0.31002 Eigenvalues --- 0.31054 0.31109 0.31144 0.31149 0.31191 Eigenvalues --- 0.31338 0.31497 0.31567 0.31685 0.31704 Eigenvalues --- 0.31779 0.31863 0.31910 0.31931 0.31939 Eigenvalues --- 0.31947 0.32389 0.33268 0.33537 0.34469 Eigenvalues --- 0.37732 0.38259 0.38477 0.39831 0.40642 Eigenvalues --- 0.40679 0.40774 0.40821 0.41193 0.41492 Eigenvalues --- 0.41605 0.41987 0.42245 0.42263 0.42435 Eigenvalues --- 0.42816 0.43099 0.43522 0.43564 0.44123 Eigenvalues --- 0.44346 0.44527 0.44585 0.44759 0.46133 Eigenvalues --- 0.46847 0.51563 0.52082 0.52710 0.52944 Eigenvalues --- 0.53166 0.53252 0.53356 0.53533 0.53558 Eigenvalues --- 0.53873 0.53913 0.54000 0.54037 0.54137 Eigenvalues --- 0.54386 0.85910 0.89521 0.89719 0.90434 Eigenvalues --- 0.96326 RFO step: Lambda=-4.80657982D-03 EMin= 3.21215837D-03 Quartic linear search produced a step of -0.01211. Iteration 1 RMS(Cart)= 0.09602006 RMS(Int)= 0.00154807 Iteration 2 RMS(Cart)= 0.00364290 RMS(Int)= 0.00005089 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00005085 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005085 ITry= 1 IFail=0 DXMaxC= 4.91D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53946 -0.00075 -0.00001 -0.00001 0.00011 2.53957 R2 2.59629 -0.00425 -0.00003 -0.00202 -0.00192 2.59437 R3 2.86350 -0.00570 -0.00002 -0.00595 -0.00597 2.85753 R4 2.88845 0.00041 -0.00002 -0.00139 -0.00151 2.88694 R5 2.06667 0.00095 -0.00014 0.00703 0.00689 2.07356 R6 2.75417 -0.00156 -0.00002 0.00120 0.00117 2.75534 R7 2.62254 -0.00340 -0.00007 -0.00028 -0.00035 2.62220 R8 2.90301 0.00272 -0.00003 0.00519 0.00504 2.90805 R9 2.06348 0.00062 -0.00015 0.00602 0.00587 2.06935 R10 2.67569 -0.00032 0.00004 -0.00151 -0.00148 2.67422 R11 2.83960 0.00104 0.00004 0.00105 0.00111 2.84071 R12 2.07683 0.00086 -0.00013 0.00612 0.00599 2.08282 R13 2.70972 -0.00046 0.00005 -0.00227 -0.00222 2.70750 R14 2.04885 0.00032 -0.00007 0.00286 0.00278 2.05163 R15 2.71779 0.00027 -0.00001 0.00059 0.00058 2.71837 R16 1.83530 0.00007 0.00001 -0.00020 -0.00018 1.83512 R17 1.83337 0.00008 0.00002 -0.00025 -0.00023 1.83314 R18 2.54539 -0.00433 -0.00008 0.00129 0.00121 2.54660 R19 2.28796 0.00261 -0.00008 0.00513 0.00504 2.29300 R20 2.71466 0.00017 0.00003 0.00182 0.00184 2.71650 R21 2.05279 0.00433 -0.00011 0.01033 0.01021 2.06300 R22 2.06187 0.00020 -0.00013 0.00468 0.00455 2.06642 R23 2.06659 0.00095 -0.00009 0.00437 0.00428 2.07087 R24 2.89737 -0.00098 -0.00001 -0.00307 -0.00308 2.89429 R25 2.07963 0.00085 -0.00012 0.00600 0.00588 2.08551 R26 2.70035 -0.00030 -0.00001 -0.00102 -0.00103 2.69932 R27 2.88454 -0.00090 0.00004 -0.00434 -0.00431 2.88023 R28 2.91104 0.00039 -0.00002 0.00099 0.00098 2.91201 R29 2.06058 0.00096 -0.00020 0.00833 0.00813 2.06871 R30 2.66494 -0.00011 0.00001 -0.00158 -0.00157 2.66337 R31 2.69553 -0.00041 0.00000 -0.00056 -0.00056 2.69497 R32 2.91515 0.00027 0.00002 0.00099 0.00101 2.91616 R33 2.06546 0.00074 -0.00015 0.00634 0.00619 2.07165 R34 2.67378 -0.00075 0.00004 -0.00255 -0.00251 2.67126 R35 2.90961 -0.00172 -0.00001 0.00052 0.00050 2.91012 R36 2.07047 0.00092 -0.00014 0.00635 0.00621 2.07668 R37 2.66971 0.00038 0.00004 -0.00056 -0.00053 2.66918 R38 2.06632 0.00050 -0.00012 0.00461 0.00448 2.07080 R39 2.69714 0.00085 0.00000 0.00192 0.00191 2.69906 R40 1.83493 0.00012 0.00001 -0.00007 -0.00006 1.83486 R41 1.83880 -0.00028 0.00001 -0.00045 -0.00044 1.83836 R42 2.52761 0.00034 -0.00007 0.00278 0.00272 2.53033 R43 2.29407 0.00135 -0.00008 0.00364 0.00357 2.29764 R44 2.72158 -0.00002 0.00002 -0.00067 -0.00065 2.72093 R45 2.06461 0.00033 -0.00010 0.00350 0.00341 2.06802 R46 2.06406 0.00032 -0.00010 0.00350 0.00340 2.06746 R47 2.05834 0.00038 -0.00012 0.00430 0.00418 2.06253 R48 2.89685 -0.00028 0.00006 -0.00166 -0.00160 2.89525 R49 2.07418 0.00051 -0.00013 0.00525 0.00512 2.07930 R50 2.70964 0.00015 -0.00001 0.00138 0.00139 2.71102 R51 2.88094 -0.00140 0.00005 -0.00571 -0.00566 2.87528 R52 2.93334 0.00090 0.00002 0.00240 0.00243 2.93576 R53 2.06425 0.00090 -0.00014 0.00641 0.00627 2.07052 R54 2.68471 0.00031 -0.00001 0.00295 0.00296 2.68767 R55 2.66358 -0.00028 -0.00002 0.00153 0.00151 2.66509 R56 2.91256 0.00030 -0.00001 -0.00049 -0.00051 2.91205 R57 2.07088 0.00081 -0.00013 0.00602 0.00588 2.07676 R58 2.67733 -0.00039 0.00002 -0.00126 -0.00124 2.67609 R59 2.98265 -0.00020 0.00001 -0.00128 -0.00129 2.98136 R60 2.06215 0.00085 -0.00016 0.00702 0.00686 2.06902 R61 2.68729 -0.00073 0.00005 -0.00255 -0.00250 2.68479 R62 2.06235 0.00051 -0.00013 0.00518 0.00505 2.06739 R63 2.70482 0.00001 -0.00004 0.00183 0.00178 2.70660 R64 1.83758 0.00016 0.00000 0.00019 0.00020 1.83778 R65 1.83511 0.00003 0.00001 -0.00031 -0.00030 1.83481 R66 2.54496 -0.00103 -0.00004 -0.00014 -0.00018 2.54478 R67 2.28473 0.00173 -0.00009 0.00434 0.00425 2.28898 R68 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0.00003 0.01303 0.01304 1.12362 D213 -1.03185 0.00054 0.00009 0.01664 0.01672 -1.01512 D214 -3.04427 0.00030 0.00008 0.01182 0.01190 -3.03236 D215 1.02959 -0.00120 -0.00006 -0.04502 -0.04509 0.98450 D216 -3.12872 -0.00103 -0.00010 -0.04158 -0.04168 3.11279 D217 -1.08557 -0.00079 -0.00010 -0.04010 -0.04021 -1.12578 D218 -0.51423 -0.00035 0.00004 0.00184 0.00189 -0.51234 D219 1.53676 -0.00021 0.00002 0.00252 0.00255 1.53931 D220 -2.71232 -0.00005 0.00009 0.00117 0.00126 -2.71105 D221 1.56397 -0.00015 0.00000 0.00520 0.00520 1.56917 D222 -2.66823 -0.00002 -0.00003 0.00588 0.00586 -2.66236 D223 -0.63412 0.00014 0.00004 0.00453 0.00458 -0.62954 D224 -2.63205 -0.00012 -0.00001 0.00567 0.00566 -2.62639 D225 -0.58106 0.00001 -0.00004 0.00635 0.00632 -0.57474 D226 1.45305 0.00017 0.00003 0.00500 0.00503 1.45808 D227 1.29941 0.00072 -0.00008 0.02900 0.02892 1.32833 D228 -2.84510 0.00042 -0.00003 0.02523 0.02520 -2.81990 D229 -0.78142 0.00068 -0.00007 0.02986 0.02979 -0.75163 D230 -1.02474 -0.00053 -0.00009 -0.01201 -0.01211 -1.03684 D231 1.05824 0.00034 -0.00004 -0.00511 -0.00515 1.05309 D232 -3.12892 0.00023 0.00004 -0.00894 -0.00890 -3.13783 D233 -3.05603 -0.00084 0.00000 -0.01736 -0.01736 -3.07339 D234 -0.97306 0.00003 0.00005 -0.01046 -0.01040 -0.98346 D235 1.12297 -0.00008 0.00013 -0.01429 -0.01416 1.10881 D236 1.19092 -0.00077 -0.00008 -0.01277 -0.01285 1.17807 D237 -3.00929 0.00010 -0.00002 -0.00587 -0.00589 -3.01518 D238 -0.91327 -0.00001 0.00005 -0.00970 -0.00965 -0.92291 D239 0.96471 0.00065 0.00017 0.02998 0.03015 0.99486 D240 -1.21855 0.00068 0.00019 0.02759 0.02777 -1.19078 D241 3.00401 0.00085 0.00015 0.03254 0.03269 3.03669 D242 0.00382 -0.00022 -0.00001 -0.01140 -0.01138 -0.00755 D243 -3.13519 -0.00004 0.00008 0.00150 0.00154 -3.13365 Item Value Threshold Converged? Maximum Force 0.019724 0.000450 NO RMS Force 0.001846 0.000300 NO Maximum Displacement 0.490670 0.001800 NO RMS Displacement 0.096199 0.001200 NO Predicted change in Energy=-2.848434D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 18:02:43 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 -7.443733 0.399214 0.949019 2 6 0 -5.583136 0.006855 -0.496671 3 6 0 -6.401940 0.589899 -1.647106 4 6 0 -7.863993 0.133115 -1.499168 5 6 0 -8.305706 0.208882 -0.064289 6 1 0 -6.007179 0.191632 -2.587682 7 1 0 -8.475831 0.820673 -2.105568 8 1 0 -9.361345 0.132373 0.177504 9 1 0 -5.668768 -1.086894 -0.476511 10 8 0 -6.087976 0.521430 0.770725 11 8 0 -4.266618 0.429894 -0.611870 12 8 0 -6.298907 1.999828 -1.711063 13 1 0 -6.442108 2.348221 -0.815989 14 8 0 -7.933630 -1.199094 -2.021797 15 1 0 -8.826007 -1.540864 -1.854882 16 6 0 -7.975998 0.536127 2.357746 17 8 0 -7.272045 0.128429 3.432115 18 8 0 -9.099337 0.960953 2.530907 19 6 0 -6.020140 -0.577519 3.403707 20 1 0 -5.195953 0.074314 3.107700 21 1 0 -5.876355 -0.917350 4.433068 22 1 0 -6.069851 -1.448732 2.740817 23 6 0 -2.283906 -0.980055 -0.800222 24 6 0 -0.910484 0.957307 -1.000009 25 6 0 -1.766345 1.744956 0.010785 26 6 0 -2.501104 0.780644 0.965554 27 6 0 -3.263466 -0.273695 0.141740 28 1 0 -1.527108 -1.495831 -0.184448 29 1 0 -2.516296 2.304911 -0.560028 30 1 0 -1.757650 0.263696 1.588199 31 1 0 -3.734891 -1.003739 0.809286 32 1 0 -0.533222 1.615098 -1.789552 33 8 0 -1.633570 -0.050906 -1.668625 34 8 0 0.182367 0.422043 -0.256388 35 8 0 -0.984679 2.710889 0.684693 36 1 0 -0.306807 2.223340 1.180237 37 8 0 -3.355215 1.451204 1.868833 38 1 0 -4.103813 1.789464 1.347725 39 6 0 -2.956484 -2.055210 -1.645635 40 8 0 -2.217778 -2.393005 -2.710111 41 8 0 -4.010736 -2.584401 -1.350984 42 6 0 -2.768456 -3.431154 -3.542083 43 1 0 -2.877188 -4.359345 -2.972669 44 1 0 -3.746437 -3.129828 -3.929009 45 1 0 -2.052233 -3.557126 -4.355963 46 6 0 2.527336 0.605866 -0.701025 47 6 0 3.570070 -1.045060 0.628278 48 6 0 2.899859 -2.032627 -0.366210 49 6 0 1.421341 -1.666775 -0.600282 50 6 0 1.238765 -0.157814 -1.023052 51 1 0 3.308864 0.321704 -1.421557 52 1 0 2.927711 -3.033088 0.087716 53 1 0 1.055938 -2.316407 -1.402287 54 1 0 1.007109 -0.090581 -2.090146 55 1 0 3.468593 -1.399889 1.659923 56 8 0 2.940238 0.230108 0.620500 57 8 0 4.932440 -0.917438 0.286773 58 8 0 3.535841 -2.036533 -1.631485 59 1 0 4.421996 -2.412901 -1.494166 60 8 0 0.657452 -1.992704 0.552420 61 1 0 0.690961 -1.224599 1.145392 62 6 0 2.351023 2.113504 -0.805904 63 8 0 3.047404 2.782193 0.132896 64 8 0 1.692278 2.647228 -1.670993 65 6 0 2.889133 4.216923 0.105883 66 1 0 3.280592 4.625037 -0.830796 67 1 0 1.830921 4.477287 0.198962 68 1 0 3.458916 4.583984 0.961291 69 6 0 7.216194 -1.466738 0.835012 70 6 0 7.428976 0.657628 -0.310813 71 6 0 6.597139 1.442588 0.739631 72 6 0 6.089368 0.533233 1.875150 73 6 0 5.883338 -0.900025 1.357706 74 1 0 7.757717 -1.913836 1.679319 75 1 0 5.731852 1.883148 0.224160 76 1 0 6.873557 0.513367 2.643739 77 1 0 5.518528 -1.534593 2.174742 78 1 0 6.793026 0.297216 -1.128873 79 8 0 8.093865 -0.464780 0.311008 80 8 0 8.417011 1.444858 -0.880655 81 1 0 8.951674 1.774269 -0.134630 82 8 0 7.394118 2.460427 1.337968 83 1 0 7.468328 3.183300 0.695133 84 8 0 4.932816 1.028005 2.511223 85 1 0 4.239612 1.150372 1.834637 86 6 0 7.006053 -2.569966 -0.222731 87 8 0 7.840291 -2.483466 -1.268714 88 8 0 6.177243 -3.447042 -0.116986 89 1 0 8.412499 -1.698716 -1.114798 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1278847 0.0227283 0.0215021 Leave Link 202 at Sat Mar 29 18:02:43 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7749.3413858954 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 18:02:43 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.09D-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 18:02:46 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 18:02:46 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9-213031/Gau-37574.chk" B after Tr= 0.009596 0.004313 -0.003773 Rot= 1.000000 0.000522 -0.000201 0.000561 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= -2856.87334841456 Leave Link 401 at Sat Mar 29 18:02:52 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= 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= -2856.92769908915 DIIS: error= 2.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.92769908915 IErMin= 1 ErrMin= 2.05D-03 ErrMax= 2.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-02 BMatP= 2.04D-02 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.05D-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=2.86D-04 MaxDP=2.12D-02 OVMax= 2.21D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.86D-04 CP: 1.00D+00 E= -2856.96552669915 Delta-E= -0.037827610000 Rises=F Damp=F DIIS: error= 3.70D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96552669915 IErMin= 2 ErrMin= 3.70D-04 ErrMax= 3.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-04 BMatP= 2.04D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.70D-03 Coeff-Com: -0.463D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.461D-01 0.105D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.44D-05 MaxDP=6.06D-03 DE=-3.78D-02 OVMax= 9.43D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.11D-05 CP: 1.00D+00 1.07D+00 E= -2856.96521225185 Delta-E= 0.000314447299 Rises=F Damp=F DIIS: error= 8.38D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96552669915 IErMin= 2 ErrMin= 3.70D-04 ErrMax= 8.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-03 BMatP= 5.18D-04 IDIUse=3 WtCom= 2.57D-01 WtEn= 7.43D-01 Coeff-Com: -0.497D-01 0.671D+00 0.378D+00 Coeff-En: 0.000D+00 0.615D+00 0.385D+00 Coeff: -0.128D-01 0.629D+00 0.383D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.22D-05 MaxDP=5.13D-03 DE= 3.14D-04 OVMax= 7.87D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.82D-05 CP: 1.00D+00 1.09D+00 3.82D-01 E= -2856.96613741430 Delta-E= -0.000925162458 Rises=F Damp=F DIIS: error= 2.42D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96613741430 IErMin= 4 ErrMin= 2.42D-04 ErrMax= 2.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-05 BMatP= 5.18D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.42D-03 Coeff-Com: -0.186D-01 0.205D+00 0.220D+00 0.594D+00 Coeff-En: 0.000D+00 0.000D+00 0.849D-02 0.992D+00 Coeff: -0.186D-01 0.204D+00 0.219D+00 0.595D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=1.27D-03 DE=-9.25D-04 OVMax= 2.19D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 7.30D-06 CP: 1.00D+00 1.09D+00 4.68D-01 7.06D-01 E= -2856.96618313277 Delta-E= -0.000045718463 Rises=F Damp=F DIIS: error= 8.53D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96618313277 IErMin= 5 ErrMin= 8.53D-05 ErrMax= 8.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 6.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.593D-02 0.510D-01 0.951D-01 0.384D+00 0.476D+00 Coeff: -0.593D-02 0.510D-01 0.951D-01 0.384D+00 0.476D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.79D-06 MaxDP=3.65D-04 DE=-4.57D-05 OVMax= 6.19D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96619353533 Delta-E= -0.000010402566 Rises=F Damp=F DIIS: error= 5.58D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96619353533 IErMin= 1 ErrMin= 5.58D-05 ErrMax= 5.58D-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= 0.205 Goal= None Shift= 0.000 RMSDP=3.79D-06 MaxDP=3.65D-04 DE=-1.04D-05 OVMax= 4.35D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.23D-05 CP: 1.00D+00 E= -2856.96619890688 Delta-E= -0.000005371550 Rises=F Damp=F DIIS: error= 5.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96619890688 IErMin= 2 ErrMin= 5.21D-05 ErrMax= 5.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 7.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D+00 0.780D+00 Coeff: 0.220D+00 0.780D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.96D-06 MaxDP=5.38D-04 DE=-5.37D-06 OVMax= 7.87D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.95D-06 CP: 1.00D+00 1.00D+00 E= -2856.96619758909 Delta-E= 0.000001317798 Rises=F Damp=F DIIS: error= 8.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96619890688 IErMin= 2 ErrMin= 5.21D-05 ErrMax= 8.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-06 BMatP= 1.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.878D-03 0.596D+00 0.405D+00 Coeff: -0.878D-03 0.596D+00 0.405D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=3.63D-04 DE= 1.32D-06 OVMax= 5.30D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.44D-07 CP: 1.00D+00 1.01D+00 3.99D-01 E= -2856.96620001835 Delta-E= -0.000002429266 Rises=F Damp=F DIIS: error= 8.67D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96620001835 IErMin= 4 ErrMin= 8.67D-06 ErrMax= 8.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-08 BMatP= 1.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-02 0.357D+00 0.254D+00 0.394D+00 Coeff: -0.537D-02 0.357D+00 0.254D+00 0.394D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=3.49D-05 DE=-2.43D-06 OVMax= 4.96D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 1.00D+00 1.01D+00 4.16D-01 5.23D-01 E= -2856.96620006140 Delta-E= -0.000000043045 Rises=F Damp=F DIIS: error= 6.28D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96620006140 IErMin= 5 ErrMin= 6.28D-07 ErrMax= 6.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 5.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-02 0.141D+00 0.102D+00 0.197D+00 0.563D+00 Coeff: -0.258D-02 0.141D+00 0.102D+00 0.197D+00 0.563D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.78D-08 MaxDP=4.86D-06 DE=-4.30D-08 OVMax= 1.06D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.89D-08 CP: 1.00D+00 1.01D+00 4.16D-01 5.44D-01 7.82D-01 E= -2856.96620006221 Delta-E= -0.000000000813 Rises=F Damp=F DIIS: error= 2.46D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96620006221 IErMin= 6 ErrMin= 2.46D-07 ErrMax= 2.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-10 BMatP= 1.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.659D-03 0.272D-01 0.198D-01 0.499D-01 0.295D+00 0.609D+00 Coeff: -0.659D-03 0.272D-01 0.198D-01 0.499D-01 0.295D+00 0.609D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=2.61D-06 DE=-8.13D-10 OVMax= 5.53D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.61D-08 CP: 1.00D+00 1.01D+00 4.15D-01 5.48D-01 8.50D-01 CP: 8.04D-01 E= -2856.96620006236 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96620006236 IErMin= 7 ErrMin= 1.35D-07 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-11 BMatP= 1.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-04-0.345D-02-0.240D-02 0.213D-02 0.995D-01 0.367D+00 Coeff-Com: 0.538D+00 Coeff: -0.286D-04-0.345D-02-0.240D-02 0.213D-02 0.995D-01 0.367D+00 Coeff: 0.538D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=8.84D-09 MaxDP=1.37D-06 DE=-1.55D-10 OVMax= 3.24D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.83D-09 CP: 1.00D+00 1.01D+00 4.15D-01 5.51D-01 8.59D-01 CP: 8.47D-01 6.29D-01 E= -2856.96620006239 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 3.85D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96620006239 IErMin= 8 ErrMin= 3.85D-08 ErrMax= 3.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-12 BMatP= 3.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.745D-04-0.602D-02-0.432D-02-0.597D-02 0.181D-01 0.133D+00 Coeff-Com: 0.329D+00 0.536D+00 Coeff: 0.745D-04-0.602D-02-0.432D-02-0.597D-02 0.181D-01 0.133D+00 Coeff: 0.329D+00 0.536D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.94D-09 MaxDP=3.90D-07 DE=-2.73D-11 OVMax= 7.43D-07 SCF Done: E(RB3LYP) = -2856.96620006 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0087 KE= 2.832417764465D+03 PE=-2.219110165761D+04 EE= 8.752376307184D+03 Leave Link 502 at Sat Mar 29 18:06:09 2014, MaxMem= 1048576000 cpu: 1572.6 (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 18:06:10 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 18:06:10 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 18:07:04 2014, MaxMem= 1048576000 cpu: 433.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.38802409D+00-4.08930665D-01-4.16379369D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000640806 -0.000226438 0.000761512 2 6 0.002910054 -0.001765594 -0.001896476 3 6 -0.000149745 -0.000401935 -0.000732195 4 6 -0.000045238 0.000251414 -0.001090352 5 6 -0.000813549 0.000313693 0.000691683 6 1 -0.000479610 0.001495658 0.000997170 7 1 0.000486345 -0.001199343 0.000242740 8 1 0.000662642 0.000755882 0.000124433 9 1 -0.000202570 0.001562997 0.000251335 10 8 -0.000578053 0.001477757 0.002825432 11 8 -0.001554524 -0.001295698 -0.000039495 12 8 0.000121380 -0.000145923 0.000103893 13 1 -0.000294843 -0.000094852 0.000087576 14 8 0.000272522 0.000187849 -0.000528527 15 1 0.000070975 -0.000310364 0.000515096 16 6 -0.004744466 -0.004849511 0.000887740 17 8 0.001112622 0.003634722 -0.000566543 18 8 0.002944556 0.001037560 -0.000482932 19 6 0.000680688 -0.000604120 -0.001447244 20 1 -0.000135430 0.000123455 -0.000379976 21 1 -0.000233285 0.000145878 -0.001371174 22 1 -0.000019729 0.000741627 -0.000082000 23 6 0.000825733 -0.000996820 0.000583779 24 6 -0.000553381 0.000003212 -0.001263283 25 6 -0.000234890 0.000472852 -0.001007127 26 6 -0.000107112 -0.000621873 0.000616750 27 6 -0.000111556 -0.000385678 0.001228951 28 1 -0.001016390 0.000425277 -0.000396726 29 1 0.001069452 -0.000814263 0.000538994 30 1 -0.001001365 0.000434018 -0.000732996 31 1 0.000626342 0.000554603 -0.000591455 32 1 -0.000341790 -0.001086054 0.001399082 33 8 -0.000153029 0.000645260 0.000040878 34 8 -0.000755179 0.000790569 0.000606194 35 8 -0.000344643 0.000462977 0.001225287 36 1 0.000632440 -0.000224982 -0.000590685 37 8 0.000126130 0.000483729 0.000195748 38 1 -0.000749253 -0.000845942 0.000227109 39 6 -0.001724253 -0.000874386 -0.001623998 40 8 -0.000132340 0.000674308 0.001189522 41 8 0.002079085 0.000507785 0.000299807 42 6 -0.000171236 -0.000625337 -0.000665772 43 1 0.000033922 0.000705726 -0.000563193 44 1 0.000811089 -0.000342044 0.000305116 45 1 -0.000850098 -0.000039366 0.000761582 46 6 0.002853136 0.000550690 -0.001129742 47 6 0.000750701 -0.000933664 0.001560677 48 6 -0.000347957 -0.000967206 -0.000426548 49 6 -0.000839001 -0.000703349 -0.001662305 50 6 0.000646349 -0.001363126 -0.001314421 51 1 -0.001657418 0.000398630 0.000460104 52 1 0.000014751 0.000961771 -0.000666062 53 1 -0.000309920 0.001387378 0.001001103 54 1 0.000811211 0.000007329 0.001260140 55 1 0.000227738 0.000426918 -0.001403719 56 8 -0.000011313 0.000483115 -0.000553602 57 8 -0.001112214 -0.001794027 0.000012306 58 8 0.000231541 -0.000404882 -0.000050033 59 1 0.000704321 0.000325131 -0.000081954 60 8 0.001873888 -0.000450869 0.002065127 61 1 -0.001653564 0.000943190 -0.000788676 62 6 -0.000366313 0.002742596 0.001971393 63 8 -0.001606414 -0.001599472 -0.000731899 64 8 0.001835513 -0.001706474 -0.000567955 65 6 -0.000133481 0.001328562 0.000212536 66 1 -0.000336446 -0.000245986 0.000815921 67 1 0.000744183 -0.000397937 -0.000085755 68 1 -0.000563026 -0.000237422 -0.000999092 69 6 0.000443214 -0.000225269 -0.000712309 70 6 0.000595205 0.001128979 -0.001677494 71 6 -0.000818120 -0.000134003 -0.000008666 72 6 -0.000165421 -0.000306297 0.001062143 73 6 0.000016004 0.000381459 0.001434480 74 1 -0.000874273 0.000181933 -0.001179458 75 1 0.000889133 -0.000235254 0.000553288 76 1 -0.000758343 -0.000384550 -0.001131947 77 1 0.000605746 0.000483997 -0.000874043 78 1 0.000307300 0.000478153 0.000926887 79 8 0.000449657 0.000546318 0.001529153 80 8 -0.000396030 -0.001886012 -0.000545719 81 1 -0.000872243 0.000820520 0.000592279 82 8 0.001473973 -0.000128934 -0.000505661 83 1 -0.000888915 0.000742250 0.000524511 84 8 0.001117950 0.001179281 0.000321434 85 1 -0.000960132 -0.000113254 -0.000030694 86 6 -0.000361330 -0.002922176 -0.000709890 87 8 -0.000621514 0.000009362 0.000320958 88 8 0.001064208 0.001865028 -0.000257233 89 1 -0.000611561 -0.000370712 0.000815175 ------------------------------------------------------------------- Cartesian Forces: Max 0.004849511 RMS 0.001045046 Leave Link 716 at Sat Mar 29 18:07:04 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 0.010107966 RMS 0.001098541 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 = .10985D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 7 DE= -3.42D-03 DEPred=-2.85D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.34D-01 DXNew= 4.2426D-01 1.3017D+00 Trust test= 1.20D+00 RLast= 4.34D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00297 0.00324 0.00424 0.00468 0.00511 Eigenvalues --- 0.00515 0.00532 0.00578 0.00611 0.00644 Eigenvalues --- 0.00958 0.00999 0.01055 0.01065 0.01087 Eigenvalues --- 0.01204 0.01269 0.01276 0.01300 0.01320 Eigenvalues --- 0.01327 0.01383 0.01393 0.01404 0.01425 Eigenvalues --- 0.01464 0.01487 0.01495 0.01519 0.01527 Eigenvalues --- 0.01562 0.01575 0.01584 0.01600 0.01613 Eigenvalues --- 0.01694 0.01711 0.01846 0.02044 0.02165 Eigenvalues --- 0.02229 0.02263 0.02289 0.02663 0.02927 Eigenvalues --- 0.03030 0.03202 0.03226 0.03496 0.03678 Eigenvalues --- 0.04327 0.04352 0.04377 0.04490 0.04512 Eigenvalues --- 0.04580 0.04592 0.04722 0.04823 0.04837 Eigenvalues --- 0.04870 0.04903 0.04959 0.04982 0.05040 Eigenvalues --- 0.05175 0.05217 0.05269 0.05454 0.05546 Eigenvalues --- 0.05600 0.05772 0.05919 0.05960 0.06126 Eigenvalues --- 0.06339 0.06421 0.06511 0.06550 0.06660 Eigenvalues --- 0.06720 0.06809 0.06855 0.06919 0.06982 Eigenvalues --- 0.07054 0.07124 0.07147 0.07225 0.07493 Eigenvalues --- 0.07831 0.08198 0.08424 0.08562 0.09222 Eigenvalues --- 0.09296 0.09340 0.09708 0.10042 0.10231 Eigenvalues --- 0.10276 0.10480 0.10697 0.10713 0.10715 Eigenvalues --- 0.10793 0.11158 0.11312 0.12036 0.12657 Eigenvalues --- 0.12952 0.14623 0.14881 0.15016 0.15798 Eigenvalues --- 0.15910 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 0.16007 0.16024 0.16185 0.16354 Eigenvalues --- 0.16500 0.16966 0.17102 0.17227 0.17524 Eigenvalues --- 0.17817 0.18487 0.18871 0.19366 0.19461 Eigenvalues --- 0.19618 0.19748 0.19928 0.20158 0.20244 Eigenvalues --- 0.20556 0.21141 0.21450 0.23412 0.24029 Eigenvalues --- 0.24641 0.24981 0.24988 0.24992 0.24994 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25294 0.25488 0.26006 0.26133 0.26368 Eigenvalues --- 0.26613 0.26772 0.27424 0.27497 0.27623 Eigenvalues --- 0.27716 0.27725 0.28014 0.28053 0.28380 Eigenvalues --- 0.28523 0.28953 0.30170 0.30396 0.30523 Eigenvalues --- 0.30610 0.30682 0.30725 0.30761 0.30813 Eigenvalues --- 0.30831 0.30860 0.30871 0.30891 0.31009 Eigenvalues --- 0.31087 0.31107 0.31142 0.31151 0.31189 Eigenvalues --- 0.31404 0.31497 0.31568 0.31689 0.31778 Eigenvalues --- 0.31835 0.31901 0.31930 0.31939 0.31947 Eigenvalues --- 0.31996 0.32381 0.33498 0.33674 0.36309 Eigenvalues --- 0.38051 0.38234 0.39296 0.39821 0.40616 Eigenvalues --- 0.40682 0.40779 0.40895 0.41202 0.41288 Eigenvalues --- 0.41693 0.42074 0.42231 0.42301 0.42480 Eigenvalues --- 0.42892 0.43092 0.43526 0.43958 0.44023 Eigenvalues --- 0.44312 0.44543 0.44658 0.45195 0.46219 Eigenvalues --- 0.47017 0.51317 0.52163 0.52720 0.53085 Eigenvalues --- 0.53200 0.53264 0.53359 0.53555 0.53757 Eigenvalues --- 0.53911 0.53993 0.54033 0.54130 0.54253 Eigenvalues --- 0.54395 0.73582 0.89521 0.89819 0.90450 Eigenvalues --- 0.92094 RFO step: Lambda=-4.70062444D-03 EMin= 2.96737624D-03 Quartic linear search produced a step of 0.63643. Iteration 1 RMS(Cart)= 0.14909389 RMS(Int)= 0.00467408 Iteration 2 RMS(Cart)= 0.00957529 RMS(Int)= 0.00022345 Iteration 3 RMS(Cart)= 0.00004903 RMS(Int)= 0.00022214 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022214 ITry= 1 IFail=0 DXMaxC= 1.09D+00 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53957 -0.00070 0.00007 -0.00073 -0.00033 2.53924 R2 2.59437 -0.00180 -0.00122 -0.00183 -0.00273 2.59164 R3 2.85753 -0.00304 -0.00380 -0.00321 -0.00701 2.85052 R4 2.88694 0.00044 -0.00096 0.00008 -0.00114 2.88581 R5 2.07356 -0.00154 0.00439 -0.00271 0.00167 2.07523 R6 2.75534 0.00039 0.00074 0.00569 0.00641 2.76174 R7 2.62220 -0.00282 -0.00022 -0.00614 -0.00636 2.61584 R8 2.90805 0.00065 0.00321 0.00097 0.00386 2.91191 R9 2.06935 -0.00158 0.00374 -0.00338 0.00036 2.06970 R10 2.67422 -0.00026 -0.00094 -0.00169 -0.00263 2.67159 R11 2.84071 0.00134 0.00070 0.00443 0.00516 2.84588 R12 2.08282 -0.00115 0.00381 -0.00234 0.00147 2.08429 R13 2.70750 0.00010 -0.00141 -0.00068 -0.00210 2.70541 R14 2.05163 -0.00067 0.00177 -0.00114 0.00063 2.05226 R15 2.71837 0.00049 0.00037 0.00196 0.00233 2.72070 R16 1.83512 0.00010 -0.00012 0.00013 0.00002 1.83513 R17 1.83314 0.00013 -0.00015 0.00015 0.00000 1.83313 R18 2.54660 -0.00354 0.00077 -0.00440 -0.00363 2.54297 R19 2.29300 -0.00243 0.00321 -0.00230 0.00091 2.29391 R20 2.71650 0.00014 0.00117 0.00179 0.00296 2.71946 R21 2.06300 0.00007 0.00650 -0.00062 0.00587 2.06887 R22 2.06642 -0.00136 0.00290 -0.00261 0.00028 2.06670 R23 2.07087 -0.00054 0.00273 -0.00080 0.00193 2.07280 R24 2.89429 0.00004 -0.00196 -0.00153 -0.00350 2.89079 R25 2.08551 -0.00112 0.00374 -0.00230 0.00144 2.08696 R26 2.69932 0.00036 -0.00065 0.00047 -0.00017 2.69915 R27 2.88023 0.00014 -0.00274 0.00016 -0.00258 2.87765 R28 2.91201 -0.00015 0.00062 0.00015 0.00078 2.91279 R29 2.06871 -0.00178 0.00517 -0.00283 0.00235 2.07105 R30 2.66337 0.00012 -0.00100 -0.00113 -0.00212 2.66125 R31 2.69497 0.00016 -0.00036 0.00029 -0.00007 2.69490 R32 2.91616 -0.00006 0.00064 0.00068 0.00131 2.91746 R33 2.07165 -0.00143 0.00394 -0.00277 0.00117 2.07282 R34 2.67126 0.00063 -0.00160 0.00099 -0.00061 2.67065 R35 2.91012 -0.00101 0.00032 -0.00144 -0.00113 2.90899 R36 2.07668 -0.00129 0.00395 -0.00244 0.00151 2.07819 R37 2.66918 0.00048 -0.00033 0.00044 0.00010 2.66929 R38 2.07080 -0.00100 0.00285 -0.00174 0.00112 2.07192 R39 2.69906 0.00147 0.00122 0.00499 0.00621 2.70527 R40 1.83486 0.00026 -0.00004 0.00061 0.00057 1.83544 R41 1.83836 0.00016 -0.00028 0.00062 0.00034 1.83869 R42 2.53033 -0.00108 0.00173 -0.00210 -0.00037 2.52996 R43 2.29764 -0.00195 0.00227 -0.00174 0.00053 2.29817 R44 2.72093 0.00038 -0.00041 0.00137 0.00096 2.72188 R45 2.06802 -0.00090 0.00217 -0.00181 0.00036 2.06837 R46 2.06746 -0.00092 0.00216 -0.00190 0.00026 2.06773 R47 2.06253 -0.00112 0.00266 -0.00226 0.00041 2.06293 R48 2.89525 0.00077 -0.00102 0.00309 0.00205 2.89729 R49 2.07930 -0.00158 0.00326 -0.00439 -0.00113 2.07817 R50 2.71102 -0.00013 0.00088 0.00141 0.00236 2.71339 R51 2.87528 -0.00010 -0.00360 -0.00124 -0.00485 2.87043 R52 2.93576 -0.00020 0.00154 -0.00157 -0.00002 2.93575 R53 2.07052 -0.00148 0.00399 -0.00306 0.00092 2.07144 R54 2.68767 0.00087 0.00188 0.00513 0.00709 2.69476 R55 2.66509 -0.00158 0.00096 -0.00481 -0.00385 2.66124 R56 2.91205 0.00001 -0.00033 -0.00280 -0.00317 2.90888 R57 2.07676 -0.00115 0.00374 -0.00204 0.00171 2.07847 R58 2.67609 0.00055 -0.00079 0.00126 0.00047 2.67656 R59 2.98136 -0.00103 -0.00082 -0.00537 -0.00629 2.97507 R60 2.06902 -0.00145 0.00437 -0.00259 0.00178 2.07080 R61 2.68479 0.00080 -0.00159 0.00131 -0.00028 2.68452 R62 2.06739 -0.00140 0.00321 -0.00319 0.00002 2.06741 R63 2.70660 0.00006 0.00113 0.00190 0.00304 2.70964 R64 1.83778 0.00050 0.00013 0.00132 0.00145 1.83923 R65 1.83481 0.00021 -0.00019 0.00041 0.00022 1.83503 R66 2.54478 -0.00209 -0.00012 -0.00562 -0.00574 2.53904 R67 2.28898 -0.00134 0.00271 -0.00045 0.00226 2.29124 R68 2.72817 0.00048 -0.00004 0.00190 0.00185 2.73002 R69 2.06765 -0.00091 0.00217 -0.00187 0.00030 2.06795 R70 2.06687 -0.00082 0.00227 -0.00139 0.00088 2.06775 R71 2.06241 -0.00115 0.00276 -0.00235 0.00041 2.06282 R72 2.90974 -0.00026 0.00092 -0.00229 -0.00135 2.90839 R73 2.07526 -0.00142 0.00402 -0.00314 0.00088 2.07614 R74 2.70489 0.00061 -0.00210 0.00134 -0.00077 2.70412 R75 2.91538 0.00098 -0.00349 0.00552 0.00203 2.91741 R76 2.93458 0.00008 -0.00171 -0.00114 -0.00284 2.93174 R77 2.07315 -0.00102 0.00351 -0.00161 0.00191 2.07506 R78 2.73099 0.00081 0.00065 0.00383 0.00443 2.73542 R79 2.61893 -0.00153 -0.00007 -0.00465 -0.00471 2.61422 R80 2.91175 -0.00002 0.00150 -0.00020 0.00133 2.91308 R81 2.07743 -0.00105 0.00326 -0.00217 0.00110 2.07853 R82 2.69190 0.00077 -0.00042 0.00224 0.00182 2.69372 R83 2.90577 0.00066 0.00024 0.00471 0.00495 2.91072 R84 2.07533 -0.00133 0.00391 -0.00247 0.00144 2.07676 R85 2.66378 0.00037 -0.00234 -0.00035 -0.00269 2.66109 R86 2.07295 -0.00114 0.00357 -0.00193 0.00164 2.07459 R87 1.84278 0.00025 -0.00094 0.00052 -0.00042 1.84235 R88 1.83341 0.00014 -0.00031 0.00018 -0.00013 1.83328 R89 1.84505 0.00069 -0.00034 0.00160 0.00126 1.84631 R90 2.53358 -0.00167 0.00181 -0.00304 -0.00124 2.53234 R91 2.28912 -0.00210 0.00298 -0.00167 0.00131 2.29043 R92 1.85823 -0.00052 0.00014 -0.00054 -0.00040 1.85783 A1 2.15088 0.00135 0.00185 0.00046 0.00219 2.15307 A2 2.08232 0.00500 0.00789 0.01038 0.01832 2.10064 A3 2.04939 -0.00632 -0.00959 -0.01110 -0.02064 2.02875 A4 1.93096 -0.00064 -0.00211 -0.00212 -0.00448 1.92648 A5 1.91167 -0.00060 -0.00933 -0.01178 -0.02187 1.88980 A6 1.90672 0.00335 0.00901 0.01348 0.02259 1.92931 A7 1.88472 0.00086 0.00152 0.00100 0.00252 1.88724 A8 1.96000 -0.00076 0.00861 0.00327 0.01163 1.97164 A9 1.86823 -0.00232 -0.00835 -0.00464 -0.01238 1.85585 A10 1.90026 -0.00029 -0.00978 -0.00928 -0.02007 1.88019 A11 1.89104 -0.00007 0.00513 0.00570 0.01129 1.90233 A12 1.95547 0.00043 -0.00178 0.00164 -0.00005 1.95541 A13 1.89348 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0.00070 0.00804 0.00874 -0.85962 D87 1.16519 0.00018 0.00171 0.00839 0.01012 1.17531 D88 -0.90917 0.00026 0.00503 0.01328 0.01831 -0.89085 D89 1.15547 0.00024 0.00874 0.01387 0.02260 1.17808 D90 -3.08755 0.00049 0.00776 0.01298 0.02074 -3.06681 D91 1.14152 0.00000 0.00689 0.01236 0.01924 1.16076 D92 -3.07703 -0.00002 0.01059 0.01295 0.02353 -3.05349 D93 -1.03687 0.00023 0.00962 0.01206 0.02167 -1.01520 D94 -3.09116 0.00005 0.00733 0.01370 0.02103 -3.07013 D95 -1.02651 0.00004 0.01104 0.01429 0.02532 -1.00120 D96 1.01364 0.00029 0.01006 0.01340 0.02346 1.03710 D97 -1.09387 0.00041 0.02173 0.03754 0.05929 -1.03458 D98 1.08582 0.00059 0.01978 0.03807 0.05783 1.14365 D99 -3.12367 0.00047 0.02114 0.03723 0.05836 -3.06532 D100 -1.11848 0.00012 -0.00857 -0.00093 -0.00952 -1.12800 D101 0.96677 -0.00003 -0.00893 -0.00464 -0.01359 0.95317 D102 3.07626 0.00010 -0.00911 -0.00412 -0.01325 3.06300 D103 3.09583 0.00019 -0.01269 -0.00158 -0.01428 3.08155 D104 -1.10211 0.00004 -0.01306 -0.00529 -0.01835 -1.12046 D105 1.00738 0.00017 -0.01324 -0.00478 -0.01802 0.98937 D106 1.07186 0.00058 -0.00948 0.00013 -0.00937 1.06249 D107 -3.12608 0.00042 -0.00985 -0.00359 -0.01344 -3.13952 D108 -1.01659 0.00055 -0.01003 -0.00307 -0.01310 -1.02969 D109 1.23178 0.00058 0.01602 0.03992 0.05592 1.28770 D110 -0.92593 0.00058 0.01677 0.03707 0.05388 -0.87205 D111 -2.97902 0.00084 0.01762 0.03892 0.05653 -2.92249 D112 2.10077 0.00007 0.00678 0.00248 0.00936 2.11014 D113 -2.11964 0.00039 0.00559 0.00338 0.00885 -2.11079 D114 -0.00690 0.00012 0.01338 0.00881 0.02221 0.01531 D115 3.11360 -0.00025 0.00162 -0.02237 -0.02076 3.09284 D116 0.02710 0.00026 -0.00683 0.02062 0.01382 0.04092 D117 -1.07213 0.00004 -0.00064 0.00037 -0.00027 -1.07239 D118 1.03644 -0.00004 0.00055 -0.00005 0.00049 1.03694 D119 3.12299 0.00000 0.00015 0.00028 0.00043 3.12342 D120 -2.94111 -0.00027 0.01074 0.01690 0.02756 -2.91355 D121 1.27458 0.00005 0.01190 0.02277 0.03465 1.30923 D122 -0.84044 -0.00006 0.00606 0.01308 0.01917 -0.82127 D123 1.26960 -0.00012 0.00813 0.01521 0.02339 1.29299 D124 -0.79789 0.00020 0.00929 0.02108 0.03047 -0.76742 D125 -2.91292 0.00009 0.00345 0.01138 0.01499 -2.89793 D126 -0.86849 -0.00045 0.01176 0.01491 0.02657 -0.84191 D127 -2.93598 -0.00013 0.01291 0.02077 0.03366 -2.90232 D128 1.23218 -0.00024 0.00707 0.01108 0.01818 1.25036 D129 1.35993 -0.00047 -0.00243 -0.00792 -0.01037 1.34957 D130 -0.71245 -0.00062 -0.00521 -0.01244 -0.01764 -0.73009 D131 -2.76832 -0.00153 -0.01278 -0.02723 -0.04007 -2.80839 D132 2.49738 -0.00113 -0.05504 -0.11364 -0.16870 2.32868 D133 -0.68653 -0.00111 -0.04593 -0.10598 -0.15197 -0.83850 D134 -1.68991 -0.00121 -0.05592 -0.11634 -0.17233 -1.86225 D135 1.40936 -0.00119 -0.04681 -0.10868 -0.15560 1.25376 D136 0.39024 -0.00057 -0.05090 -0.10600 -0.15674 0.23349 D137 -2.79367 -0.00055 -0.04179 -0.09834 -0.14001 -2.93369 D138 1.57363 -0.00003 -0.00695 0.00312 -0.00384 1.56979 D139 -0.47970 0.00010 -0.01237 0.00218 -0.01021 -0.48991 D140 -2.61347 0.00042 -0.01125 0.00685 -0.00443 -2.61790 D141 -0.46246 -0.00012 -0.00515 -0.00527 -0.01041 -0.47287 D142 -2.51578 0.00001 -0.01057 -0.00622 -0.01679 -2.53257 D143 1.63362 0.00033 -0.00945 -0.00155 -0.01100 1.62262 D144 -2.59139 -0.00035 0.00102 0.00164 0.00266 -2.58873 D145 1.63847 -0.00022 -0.00440 0.00070 -0.00372 1.63476 D146 -0.49531 0.00010 -0.00328 0.00537 0.00207 -0.49324 D147 -0.65198 -0.00007 0.00016 -0.00434 -0.00412 -0.65610 D148 -2.75189 -0.00020 0.00127 -0.00846 -0.00716 -2.75905 D149 1.46107 -0.00115 -0.00374 -0.02346 -0.02720 1.43388 D150 -2.40975 0.00056 -0.01378 0.03713 0.02335 -2.38641 D151 -0.28495 -0.00001 -0.00979 0.03102 0.02118 -0.26378 D152 1.72498 0.00073 -0.00958 0.04617 0.03664 1.76161 D153 0.92004 0.00026 0.01304 0.02134 0.03431 0.95435 D154 3.01431 0.00011 0.01845 0.02493 0.04330 3.05761 D155 -1.26606 0.00055 0.02161 0.03628 0.05776 -1.20830 D156 2.97348 0.00007 0.01799 0.01924 0.03720 3.01068 D157 -1.21544 -0.00008 0.02341 0.02283 0.04619 -1.16925 D158 0.78738 0.00036 0.02656 0.03418 0.06065 0.84803 D159 -1.22832 0.00028 0.01639 0.02298 0.03938 -1.18894 D160 0.86595 0.00013 0.02180 0.02657 0.04837 0.91432 D161 2.86877 0.00057 0.02496 0.03792 0.06283 2.93160 D162 1.17072 -0.00046 -0.00288 -0.02644 -0.02923 1.14148 D163 -2.97728 -0.00039 -0.00762 -0.02867 -0.03635 -3.01363 D164 -0.93165 -0.00011 -0.00505 -0.02146 -0.02653 -0.95818 D165 -2.32704 -0.00030 -0.00842 -0.02044 -0.02885 -2.35589 D166 -0.27499 -0.00035 -0.01462 -0.02784 -0.04254 -0.31753 D167 1.84513 -0.00027 -0.01350 -0.02330 -0.03682 1.80831 D168 1.88775 -0.00025 -0.01633 -0.02835 -0.04465 1.84310 D169 -2.34338 -0.00030 -0.02253 -0.03576 -0.05833 -2.40172 D170 -0.22327 -0.00021 -0.02141 -0.03121 -0.05261 -0.27588 D171 -0.16249 -0.00029 -0.01980 -0.03567 -0.05545 -0.21794 D172 1.88956 -0.00033 -0.02601 -0.04308 -0.06914 1.82043 D173 -2.27351 -0.00025 -0.02488 -0.03853 -0.06341 -2.33692 D174 1.52854 0.00105 0.03633 0.07959 0.11585 1.64439 D175 -0.66016 0.00119 0.04643 0.09550 0.14202 -0.51814 D176 -2.74395 0.00136 0.04262 0.09179 0.13439 -2.60956 D177 2.64289 -0.00051 0.02366 -0.02347 0.00029 2.64318 D178 -1.53458 -0.00026 0.02389 -0.02692 -0.00313 -1.53771 D179 0.56895 0.00046 0.02367 -0.00617 0.01750 0.58645 D180 -3.11294 0.00041 0.00607 0.02550 0.03164 -3.08130 D181 0.07136 0.00047 -0.00315 0.01826 0.01504 0.08641 D182 -1.11505 0.00010 -0.00067 0.00348 0.00281 -1.11225 D183 0.98984 -0.00001 0.00034 0.00266 0.00300 0.99284 D184 3.07695 0.00002 0.00012 0.00295 0.00308 3.08002 D185 -2.65921 0.00087 0.01157 0.01443 0.02598 -2.63323 D186 1.51127 -0.00018 0.00913 0.00135 0.01048 1.52175 D187 -0.58442 -0.00001 0.01059 0.00100 0.01161 -0.57281 D188 1.58933 0.00115 0.00953 0.01609 0.02562 1.61495 D189 -0.52338 0.00010 0.00709 0.00300 0.01012 -0.51326 D190 -2.61907 0.00026 0.00855 0.00266 0.01125 -2.60782 D191 -0.58667 0.00032 0.01485 0.00637 0.02121 -0.56546 D192 -2.69937 -0.00073 0.01241 -0.00672 0.00570 -2.69367 D193 1.48812 -0.00056 0.01386 -0.00706 0.00684 1.49496 D194 -0.56299 -0.00014 -0.00878 -0.01227 -0.02102 -0.58401 D195 -2.62907 0.00004 -0.01311 -0.00824 -0.02131 -2.65037 D196 1.63875 -0.00020 -0.00877 -0.00865 -0.01739 1.62135 D197 2.40439 0.00013 0.00165 0.01574 0.01736 2.42175 D198 -0.75283 0.00043 -0.00666 0.03910 0.03241 -0.72041 D199 -1.79849 -0.00023 0.00701 0.00867 0.01567 -1.78282 D200 1.32748 0.00007 -0.00130 0.03202 0.03072 1.35820 D201 0.19070 0.00015 0.00209 0.01319 0.01530 0.20600 D202 -2.96652 0.00045 -0.00622 0.03655 0.03035 -2.93617 D203 1.60438 -0.00027 -0.00652 -0.01368 -0.02019 1.58419 D204 -0.48679 -0.00005 -0.00995 -0.01397 -0.02392 -0.51071 D205 -2.59489 -0.00001 -0.00838 -0.01457 -0.02295 -2.61783 D206 -0.51705 -0.00020 -0.00469 -0.01050 -0.01514 -0.53219 D207 -2.60822 0.00003 -0.00813 -0.01078 -0.01886 -2.62708 D208 1.56687 0.00006 -0.00655 -0.01139 -0.01790 1.54898 D209 -2.59151 -0.00032 -0.00171 -0.00764 -0.00933 -2.60085 D210 1.60050 -0.00010 -0.00514 -0.00793 -0.01305 1.58744 D211 -0.50760 -0.00006 -0.00357 -0.00853 -0.01209 -0.51968 D212 1.12362 0.00028 0.00830 0.01939 0.02764 1.15127 D213 -1.01512 0.00029 0.01064 0.02200 0.03265 -0.98247 D214 -3.03236 0.00026 0.00758 0.01760 0.02518 -3.00718 D215 0.98450 -0.00081 -0.02870 -0.05535 -0.08409 0.90042 D216 3.11279 -0.00073 -0.02653 -0.05122 -0.07773 3.03506 D217 -1.12578 -0.00062 -0.02559 -0.04935 -0.07492 -1.20069 D218 -0.51234 0.00047 0.00120 0.00055 0.00179 -0.51055 D219 1.53931 -0.00005 0.00162 -0.01290 -0.01125 1.52806 D220 -2.71105 -0.00047 0.00080 -0.02175 -0.02091 -2.73196 D221 1.56917 0.00059 0.00331 0.00465 0.00798 1.57716 D222 -2.66236 0.00007 0.00373 -0.00879 -0.00506 -2.66742 D223 -0.62954 -0.00035 0.00291 -0.01765 -0.01471 -0.64426 D224 -2.62639 0.00042 0.00360 0.00328 0.00691 -2.61948 D225 -0.57474 -0.00010 0.00402 -0.01016 -0.00614 -0.58088 D226 1.45808 -0.00052 0.00320 -0.01902 -0.01579 1.44229 D227 1.32833 0.00071 0.01841 0.05816 0.07658 1.40491 D228 -2.81990 0.00091 0.01604 0.05324 0.06926 -2.75065 D229 -0.75163 0.00056 0.01896 0.05276 0.07172 -0.67991 D230 -1.03684 0.00096 -0.00770 0.01926 0.01159 -1.02525 D231 1.05309 -0.00007 -0.00328 0.00577 0.00247 1.05556 D232 -3.13783 -0.00004 -0.00567 0.00039 -0.00536 3.14000 D233 -3.07339 0.00095 -0.01105 0.02936 0.01837 -3.05502 D234 -0.98346 -0.00008 -0.00662 0.01587 0.00924 -0.97422 D235 1.10881 -0.00005 -0.00901 0.01049 0.00141 1.11023 D236 1.17807 0.00080 -0.00818 0.03224 0.02418 1.20226 D237 -3.01518 -0.00022 -0.00375 0.01875 0.01506 -3.00013 D238 -0.92291 -0.00020 -0.00614 0.01337 0.00723 -0.91568 D239 0.99486 0.00042 0.01919 0.02458 0.04377 1.03863 D240 -1.19078 0.00006 0.01768 0.01029 0.02794 -1.16284 D241 3.03669 0.00023 0.02080 0.01631 0.03714 3.07383 D242 -0.00755 0.00032 -0.00724 0.01802 0.01078 0.00322 D243 -3.13365 0.00003 0.00098 -0.00514 -0.00415 -3.13780 Item Value Threshold Converged? Maximum Force 0.010108 0.000450 NO RMS Force 0.001099 0.000300 NO Maximum Displacement 1.087714 0.001800 NO RMS Displacement 0.149323 0.001200 NO Predicted change in Energy=-3.794885D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 18:07:04 2014, MaxMem= 1048576000 cpu: 2.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.398383 0.493104 0.923568 2 6 0 -5.570788 0.003100 -0.528478 3 6 0 -6.424568 0.509560 -1.688911 4 6 0 -7.859955 -0.009116 -1.476638 5 6 0 -8.280458 0.193682 -0.044854 6 1 0 -6.025882 0.107992 -2.626644 7 1 0 -8.522431 0.572193 -2.139756 8 1 0 -9.329614 0.127884 0.227825 9 1 0 -5.676230 -1.084841 -0.422477 10 8 0 -6.051830 0.628638 0.701621 11 8 0 -4.255303 0.405906 -0.681358 12 8 0 -6.391538 1.918841 -1.796196 13 1 0 -6.549985 2.285579 -0.911065 14 8 0 -7.857530 -1.389237 -1.857233 15 1 0 -8.712878 -1.772406 -1.607104 16 6 0 -7.871748 0.754058 2.331826 17 8 0 -7.071592 0.480705 3.378675 18 8 0 -8.953557 1.268554 2.528047 19 6 0 -5.857052 -0.287083 3.299060 20 1 0 -5.039992 0.292375 2.857213 21 1 0 -5.622658 -0.536613 4.337744 22 1 0 -6.013814 -1.213288 2.732744 23 6 0 -2.267686 -0.989475 -0.818080 24 6 0 -0.893977 0.943619 -1.025552 25 6 0 -1.756368 1.746001 -0.031406 26 6 0 -2.514614 0.797301 0.921757 27 6 0 -3.257484 -0.273842 0.102940 28 1 0 -1.513097 -1.495718 -0.190428 29 1 0 -2.491847 2.310640 -0.617423 30 1 0 -1.787921 0.293914 1.575914 31 1 0 -3.731703 -0.997185 0.776743 32 1 0 -0.502623 1.593046 -1.816880 33 8 0 -1.615752 -0.065967 -1.691143 34 8 0 0.191661 0.414861 -0.266929 35 8 0 -0.973623 2.703646 0.652328 36 1 0 -0.277152 2.211154 1.116814 37 8 0 -3.393775 1.482057 1.789749 38 1 0 -4.157010 1.766963 1.257753 39 6 0 -2.933471 -2.075361 -1.652625 40 8 0 -2.198764 -2.413511 -2.719509 41 8 0 -3.963169 -2.635645 -1.328904 42 6 0 -2.731721 -3.480733 -3.526744 43 1 0 -2.809112 -4.400579 -2.938609 44 1 0 -3.721335 -3.210519 -3.907413 45 1 0 -2.019364 -3.600633 -4.345210 46 6 0 2.536485 0.608992 -0.660501 47 6 0 3.574523 -1.071035 0.639735 48 6 0 2.912973 -2.036515 -0.381858 49 6 0 1.433128 -1.671511 -0.597077 50 6 0 1.262502 -0.164628 -1.019838 51 1 0 3.333736 0.361789 -1.376511 52 1 0 2.956388 -3.051686 0.039182 53 1 0 1.038565 -2.322590 -1.385260 54 1 0 1.056886 -0.082597 -2.091232 55 1 0 3.474451 -1.454238 1.661844 56 8 0 2.937471 0.204639 0.657607 57 8 0 4.929126 -0.932632 0.280410 58 8 0 3.550146 -1.994186 -1.646108 59 1 0 4.451059 -2.339235 -1.517401 60 8 0 0.702719 -1.970303 0.584146 61 1 0 0.662492 -1.154995 1.110076 62 6 0 2.295224 2.106720 -0.737097 63 8 0 2.769110 2.777586 0.326218 64 8 0 1.751753 2.630168 -1.686162 65 6 0 2.489669 4.194967 0.326961 66 1 0 2.986654 4.680041 -0.518749 67 1 0 1.409946 4.358141 0.257270 68 1 0 2.883322 4.561232 1.276946 69 6 0 7.214792 -1.515373 0.714685 70 6 0 7.412355 0.670517 -0.300480 71 6 0 6.643788 1.403231 0.830586 72 6 0 6.166943 0.426807 1.923995 73 6 0 5.911583 -0.968727 1.324197 74 1 0 7.776956 -2.033010 1.504018 75 1 0 5.767666 1.898688 0.387040 76 1 0 6.988605 0.333311 2.647789 77 1 0 5.574382 -1.654965 2.111972 78 1 0 6.730926 0.356972 -1.102422 79 8 0 8.090830 -0.490179 0.235964 80 8 0 8.384496 1.472178 -0.871473 81 1 0 8.910056 1.811263 -0.123610 82 8 0 7.492044 2.362358 1.457056 83 1 0 7.504011 3.152105 0.893753 84 8 0 5.066408 0.909673 2.657925 85 1 0 4.326718 1.067588 2.039462 86 6 0 6.951050 -2.539153 -0.410355 87 8 0 7.763366 -2.403289 -1.467446 88 8 0 6.091872 -3.392200 -0.354019 89 1 0 8.366445 -1.652239 -1.270594 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1279633 0.0230432 0.0215988 Leave Link 202 at Sat Mar 29 18:07:04 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 7767.6858757711 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 18:07:04 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.06D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 709 709 710 710 710 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 18:07:07 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 18:07:07 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_Geom9-213031/Gau-37574.chk" B after Tr= 0.013334 0.011131 -0.013634 Rot= 0.999998 0.001029 -0.000555 0.001505 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= -2856.87027397087 Leave Link 401 at Sat Mar 29 18:07:13 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= -2856.85979482341 DIIS: error= 4.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.85979482341 IErMin= 1 ErrMin= 4.20D-03 ErrMax= 4.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-02 BMatP= 5.52D-02 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.389 Goal= None Shift= 0.000 GapD= 1.389 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.02D-04 MaxDP=3.93D-02 OVMax= 4.77D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.01D-04 CP: 9.99D-01 E= -2856.96609649215 Delta-E= -0.106301668742 Rises=F Damp=F DIIS: error= 7.27D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96609649215 IErMin= 2 ErrMin= 7.27D-04 ErrMax= 7.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 5.52D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.27D-03 Coeff-Com: -0.415D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.412D-01 0.104D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=1.30D-02 DE=-1.06D-01 OVMax= 1.12D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 9.80D-05 CP: 9.99D-01 1.07D+00 E= -2856.96576343612 Delta-E= 0.000333056028 Rises=F Damp=F DIIS: error= 1.51D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96609649215 IErMin= 2 ErrMin= 7.27D-04 ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-03 BMatP= 1.60D-03 IDIUse=3 WtCom= 2.05D-01 WtEn= 7.95D-01 Coeff-Com: -0.497D-01 0.640D+00 0.410D+00 Coeff-En: 0.000D+00 0.549D+00 0.451D+00 Coeff: -0.102D-01 0.567D+00 0.443D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=6.73D-05 MaxDP=1.18D-02 DE= 3.33D-04 OVMax= 1.17D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.21D-05 CP: 9.99D-01 1.09D+00 4.03D-01 E= -2856.96791652693 Delta-E= -0.002153090802 Rises=F Damp=F DIIS: error= 5.53D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96791652693 IErMin= 4 ErrMin= 5.53D-04 ErrMax= 5.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-04 BMatP= 1.60D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.53D-03 Coeff-Com: -0.188D-01 0.192D+00 0.267D+00 0.560D+00 Coeff-En: 0.000D+00 0.000D+00 0.707D-01 0.929D+00 Coeff: -0.187D-01 0.191D+00 0.266D+00 0.562D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.00D-05 MaxDP=2.80D-03 DE=-2.15D-03 OVMax= 4.50D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.23D-05 CP: 9.99D-01 1.09D+00 5.28D-01 6.96D-01 E= -2856.96811560733 Delta-E= -0.000199080407 Rises=F Damp=F DIIS: error= 1.86D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96811560733 IErMin= 5 ErrMin= 1.86D-04 ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-05 BMatP= 2.97D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 Coeff-Com: -0.613D-02 0.482D-01 0.130D+00 0.387D+00 0.441D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.618D-01 0.938D+00 Coeff: -0.612D-02 0.481D-01 0.130D+00 0.387D+00 0.442D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=6.80D-06 MaxDP=1.15D-03 DE=-1.99D-04 OVMax= 1.23D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 3.88D-06 CP: 9.99D-01 1.09D+00 5.29D-01 7.78D-01 6.00D-01 E= -2856.96814562475 Delta-E= -0.000030017416 Rises=F Damp=F DIIS: error= 2.89D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96814562475 IErMin= 6 ErrMin= 2.89D-05 ErrMax= 2.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 4.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-03-0.452D-02 0.257D-01 0.111D+00 0.213D+00 0.655D+00 Coeff: -0.398D-03-0.452D-02 0.257D-01 0.111D+00 0.213D+00 0.655D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=2.62D-04 DE=-3.00D-05 OVMax= 2.79D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.96811207740 Delta-E= 0.000033547349 Rises=F Damp=F DIIS: error= 6.21D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96811207740 IErMin= 1 ErrMin= 6.21D-05 ErrMax= 6.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-06 BMatP= 7.34D-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=1.95D-06 MaxDP=2.62D-04 DE= 3.35D-05 OVMax= 3.31D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.29D-05 CP: 1.00D+00 E= -2856.96811817932 Delta-E= -0.000006101920 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96811817932 IErMin= 2 ErrMin= 2.21D-05 ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-07 BMatP= 7.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D+00 0.849D+00 Coeff: 0.151D+00 0.849D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=2.58D-04 DE=-6.10D-06 OVMax= 4.29D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.50D-06 CP: 1.00D+00 1.00D+00 E= -2856.96811724424 Delta-E= 0.000000935075 Rises=F Damp=F DIIS: error= 3.92D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96811817932 IErMin= 2 ErrMin= 2.21D-05 ErrMax= 3.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-06 BMatP= 9.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-02 0.604D+00 0.398D+00 Coeff: -0.191D-02 0.604D+00 0.398D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=1.82D-04 DE= 9.35D-07 OVMax= 2.91D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.49D-07 CP: 1.00D+00 1.01D+00 3.99D-01 E= -2856.96811889077 Delta-E= -0.000001646524 Rises=F Damp=F DIIS: error= 5.92D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96811889077 IErMin= 4 ErrMin= 5.92D-06 ErrMax= 5.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-08 BMatP= 9.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-02 0.356D+00 0.252D+00 0.397D+00 Coeff: -0.546D-02 0.356D+00 0.252D+00 0.397D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=2.49D-05 DE=-1.65D-06 OVMax= 3.77D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.30D-07 CP: 1.00D+00 1.01D+00 4.09D-01 5.17D-01 E= -2856.96811893354 Delta-E= -0.000000042775 Rises=F Damp=F DIIS: error= 7.96D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96811893354 IErMin= 5 ErrMin= 7.96D-07 ErrMax= 7.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 5.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-02 0.167D+00 0.120D+00 0.216D+00 0.500D+00 Coeff: -0.288D-02 0.167D+00 0.120D+00 0.216D+00 0.500D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=5.19D-08 MaxDP=4.33D-06 DE=-4.28D-08 OVMax= 8.33D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.66D-08 CP: 1.00D+00 1.01D+00 4.10D-01 5.18D-01 8.28D-01 E= -2856.96811893475 Delta-E= -0.000000001202 Rises=F Damp=F DIIS: error= 3.09D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96811893475 IErMin= 6 ErrMin= 3.09D-07 ErrMax= 3.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 1.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.348D-03 0.117D-01 0.952D-02 0.294D-01 0.274D+00 0.676D+00 Coeff: -0.348D-03 0.117D-01 0.952D-02 0.294D-01 0.274D+00 0.676D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=2.10D-06 DE=-1.20D-09 OVMax= 5.29D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.37D-08 CP: 1.00D+00 1.01D+00 4.11D-01 5.30D-01 8.90D-01 CP: 7.91D-01 E= -2856.96811893461 Delta-E= 0.000000000140 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96811893475 IErMin= 7 ErrMin= 1.10D-07 ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-11 BMatP= 1.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-04-0.655D-02-0.409D-02 0.165D-03 0.123D+00 0.406D+00 Coeff-Com: 0.482D+00 Coeff: 0.233D-04-0.655D-02-0.409D-02 0.165D-03 0.123D+00 0.406D+00 Coeff: 0.482D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=7.75D-09 MaxDP=1.11D-06 DE= 1.40D-10 OVMax= 2.37D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 5.20D-09 CP: 1.00D+00 1.01D+00 4.11D-01 5.31D-01 9.01D-01 CP: 8.33D-01 6.22D-01 E= -2856.96811893452 Delta-E= 0.000000000091 Rises=F Damp=F DIIS: error= 3.30D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -2856.96811893475 IErMin= 8 ErrMin= 3.30D-08 ErrMax= 3.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-12 BMatP= 3.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.671D-04-0.575D-02-0.396D-02-0.452D-02 0.293D-01 0.135D+00 Coeff-Com: 0.288D+00 0.561D+00 Coeff: 0.671D-04-0.575D-02-0.396D-02-0.452D-02 0.293D-01 0.135D+00 Coeff: 0.288D+00 0.561D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.61D-09 MaxDP=3.50D-07 DE= 9.09D-11 OVMax= 8.20D-07 SCF Done: E(RB3LYP) = -2856.96811893 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0087 KE= 2.832439029596D+03 PE=-2.222753261221D+04 EE= 8.770439587904D+03 Leave Link 502 at Sat Mar 29 18:10:41 2014, MaxMem= 1048576000 cpu: 1660.5 (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 18:10:42 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 18:10:42 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 18:11:36 2014, MaxMem= 1048576000 cpu: 436.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.23963655D+00-5.67921577D-01-2.70813989D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003106400 -0.003365549 0.000750125 2 6 0.001886523 0.000422431 -0.000349883 3 6 -0.000091586 0.000059684 -0.001069685 4 6 -0.000960082 0.001367186 -0.002025919 5 6 0.000185735 0.000515283 0.000164578 6 1 -0.001367583 0.000153113 0.001518925 7 1 0.001331115 -0.000803008 0.000985942 8 1 0.000684139 0.000299761 -0.000022222 9 1 0.001057029 0.001952560 0.000335024 10 8 -0.001630146 -0.000511589 -0.000115379 11 8 -0.000536452 -0.002536738 -0.001379632 12 8 0.000351012 0.000042482 -0.000654057 13 1 -0.000110563 0.000217007 -0.000107158 14 8 0.000095963 -0.000318174 -0.000559893 15 1 0.000085974 -0.000226650 0.000340203 16 6 0.001270977 0.009174130 0.001570417 17 8 -0.001474636 0.000692426 -0.000214042 18 8 0.001838741 -0.005509167 -0.000849460 19 6 0.002231903 -0.001765315 0.000146163 20 1 -0.002697960 -0.001747613 0.003090635 21 1 -0.000579152 -0.000155241 -0.001279172 22 1 0.000207699 0.000778001 0.000513977 23 6 0.000975893 0.000474629 0.000195063 24 6 -0.000350928 0.001054377 -0.001930071 25 6 -0.000929461 0.000058995 -0.001169994 26 6 -0.000000403 -0.000964860 0.000376826 27 6 0.000057622 -0.000477444 0.001433346 28 1 -0.001447658 0.000344939 -0.000763525 29 1 0.001272657 -0.000963965 0.001113769 30 1 -0.000884320 0.000576151 -0.001523678 31 1 0.000437698 0.000740972 -0.001233838 32 1 -0.001058349 -0.001380359 0.001594897 33 8 0.000737188 0.000418625 0.000264518 34 8 -0.001993889 0.000233124 -0.000083163 35 8 0.000547738 0.001220113 0.001207555 36 1 0.000448942 -0.000215270 -0.000269852 37 8 0.001470532 0.001663880 0.000141529 38 1 -0.000633672 -0.000141819 -0.000370515 39 6 -0.000200873 -0.005442924 0.000149133 40 8 -0.000562785 0.001841134 0.000611444 41 8 0.001376778 0.002593599 -0.000312058 42 6 0.000165960 -0.000236145 -0.000472870 43 1 -0.000065097 0.000791681 -0.000762115 44 1 0.000949233 -0.000549057 0.000248044 45 1 -0.001178539 -0.000253756 0.000747710 46 6 0.003603251 -0.001169189 0.000270368 47 6 -0.001857780 0.000331134 -0.001259392 48 6 0.000169368 -0.002517739 -0.001792540 49 6 0.000101663 0.000458650 -0.001568354 50 6 0.001183375 -0.001561628 -0.001318751 51 1 -0.002300588 0.000692650 0.000349110 52 1 -0.000442391 0.001588899 -0.000307246 53 1 0.000345420 0.001595138 0.001008656 54 1 0.000349510 -0.000587370 0.001585758 55 1 0.001045751 0.001350655 -0.001599217 56 8 0.002348974 0.000118095 0.001319101 57 8 0.001166408 0.002922976 0.004482593 58 8 -0.001278416 0.000188990 -0.000375936 59 1 -0.000367405 -0.000908864 0.000400050 60 8 0.000178370 -0.001277115 0.002576339 61 1 -0.001033156 0.000330435 -0.000873523 62 6 0.000765885 0.004090037 0.001304687 63 8 -0.001089353 -0.001930878 -0.000082160 64 8 0.001484592 -0.001924568 -0.000189047 65 6 -0.000421650 0.001165876 -0.000124600 66 1 -0.000483204 -0.000182224 0.001020048 67 1 0.001063738 -0.000235648 0.000250476 68 1 -0.000453252 0.000088368 -0.001331947 69 6 0.002776664 -0.001316990 0.000491706 70 6 0.001127250 0.000724199 -0.002543908 71 6 -0.001487327 -0.000345695 0.000225156 72 6 0.000821851 -0.001117366 -0.000093427 73 6 -0.001468897 -0.002072469 0.000129771 74 1 -0.000694621 0.000646250 -0.001145707 75 1 0.000764450 -0.000849182 0.000407601 76 1 -0.000999640 0.000056435 -0.001545286 77 1 0.000036539 0.001683583 -0.000712505 78 1 0.001244998 0.000584821 0.001252882 79 8 -0.000589859 -0.000856068 0.001147808 80 8 -0.001606168 -0.000891785 -0.000828191 81 1 0.000076114 0.000609945 0.000936221 82 8 0.001602742 0.000127495 -0.000911751 83 1 -0.001043037 0.000780285 0.000990991 84 8 -0.002785478 0.000346959 -0.001050185 85 1 0.000139152 -0.000467376 -0.000324113 86 6 -0.001380649 -0.001394014 -0.001943114 87 8 0.000041256 -0.000262249 0.001106277 88 8 0.002161864 0.001040176 0.000242715 89 1 -0.000622830 0.000224725 0.000440943 ------------------------------------------------------------------- Cartesian Forces: Max 0.009174130 RMS 0.001412450 Leave Link 716 at Sat Mar 29 18:11:36 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 0.009797445 RMS 0.001483391 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 = .14834D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.92D-03 DEPred=-3.79D-03 R= 5.06D-01 TightC=F SS= 1.41D+00 RLast= 7.27D-01 DXNew= 7.1352D-01 2.1822D+00 Trust test= 5.06D-01 RLast= 7.27D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00279 0.00325 0.00427 0.00473 0.00507 Eigenvalues --- 0.00517 0.00535 0.00584 0.00615 0.00645 Eigenvalues --- 0.00955 0.00995 0.01068 0.01084 0.01099 Eigenvalues --- 0.01138 0.01269 0.01276 0.01312 0.01323 Eigenvalues --- 0.01340 0.01385 0.01400 0.01405 0.01424 Eigenvalues --- 0.01467 0.01490 0.01515 0.01520 0.01525 Eigenvalues --- 0.01573 0.01584 0.01600 0.01606 0.01676 Eigenvalues --- 0.01708 0.01837 0.01913 0.02121 0.02179 Eigenvalues --- 0.02230 0.02280 0.02319 0.02768 0.02951 Eigenvalues --- 0.03092 0.03211 0.03257 0.03620 0.03692 Eigenvalues --- 0.04342 0.04351 0.04390 0.04488 0.04567 Eigenvalues --- 0.04590 0.04605 0.04797 0.04836 0.04880 Eigenvalues --- 0.04898 0.04958 0.04984 0.05001 0.05046 Eigenvalues --- 0.05197 0.05246 0.05270 0.05482 0.05534 Eigenvalues --- 0.05685 0.05771 0.05902 0.05941 0.06179 Eigenvalues --- 0.06332 0.06404 0.06521 0.06599 0.06692 Eigenvalues --- 0.06739 0.06879 0.06934 0.06993 0.07045 Eigenvalues --- 0.07119 0.07138 0.07177 0.07311 0.07486 Eigenvalues --- 0.07854 0.08196 0.08387 0.08443 0.09212 Eigenvalues --- 0.09291 0.09395 0.09702 0.10068 0.10244 Eigenvalues --- 0.10301 0.10516 0.10623 0.10720 0.10738 Eigenvalues --- 0.10795 0.11187 0.11454 0.11797 0.12534 Eigenvalues --- 0.13112 0.14619 0.14769 0.14925 0.15827 Eigenvalues --- 0.15887 0.15971 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 --- 0.16004 0.16014 0.16040 0.16143 0.16369 Eigenvalues --- 0.16479 0.16813 0.17021 0.17187 0.17586 Eigenvalues --- 0.17766 0.18807 0.19015 0.19235 0.19415 Eigenvalues --- 0.19561 0.19784 0.19992 0.20168 0.20354 Eigenvalues --- 0.20554 0.21347 0.21847 0.23412 0.24044 Eigenvalues --- 0.24501 0.24955 0.24990 0.24992 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25114 Eigenvalues --- 0.25276 0.25636 0.26113 0.26235 0.26510 Eigenvalues --- 0.26711 0.26762 0.27452 0.27590 0.27641 Eigenvalues --- 0.27674 0.27854 0.28021 0.28362 0.28391 Eigenvalues --- 0.28649 0.30147 0.30388 0.30504 0.30588 Eigenvalues --- 0.30613 0.30682 0.30737 0.30766 0.30827 Eigenvalues --- 0.30860 0.30870 0.30884 0.31006 0.31053 Eigenvalues --- 0.31106 0.31140 0.31148 0.31183 0.31399 Eigenvalues --- 0.31480 0.31560 0.31689 0.31777 0.31823 Eigenvalues --- 0.31882 0.31923 0.31938 0.31942 0.31949 Eigenvalues --- 0.32064 0.32449 0.33509 0.33705 0.36734 Eigenvalues --- 0.37890 0.38200 0.39486 0.39803 0.40607 Eigenvalues --- 0.40684 0.40779 0.40877 0.41234 0.41527 Eigenvalues --- 0.41838 0.42031 0.42263 0.42346 0.42748 Eigenvalues --- 0.42892 0.43184 0.43601 0.43919 0.44226 Eigenvalues --- 0.44401 0.44542 0.44668 0.45805 0.46305 Eigenvalues --- 0.46975 0.51784 0.52123 0.52720 0.53099 Eigenvalues --- 0.53191 0.53268 0.53359 0.53554 0.53785 Eigenvalues --- 0.53914 0.53996 0.54035 0.54135 0.54309 Eigenvalues --- 0.54397 0.80814 0.89515 0.89929 0.90295 Eigenvalues --- 0.90904 RFO step: Lambda=-3.52808535D-03 EMin= 2.79368202D-03 Quartic linear search produced a step of -0.25022. Iteration 1 RMS(Cart)= 0.13953174 RMS(Int)= 0.00251560 Iteration 2 RMS(Cart)= 0.00659627 RMS(Int)= 0.00004893 Iteration 3 RMS(Cart)= 0.00001343 RMS(Int)= 0.00004827 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004827 ITry= 1 IFail=0 DXMaxC= 5.67D-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 2.53924 -0.00011 0.00008 -0.00016 -0.00013 2.53911 R2 2.59164 0.00293 0.00068 -0.00038 0.00025 2.59189 R3 2.85052 0.00279 0.00175 -0.00060 0.00115 2.85167 R4 2.88581 0.00102 0.00028 0.00227 0.00260 2.88841 R5 2.07523 -0.00200 -0.00042 -0.00563 -0.00605 2.06918 R6 2.76174 0.00358 -0.00160 0.00745 0.00586 2.76760 R7 2.61584 0.00063 0.00159 -0.00670 -0.00510 2.61073 R8 2.91191 -0.00143 -0.00097 -0.00115 -0.00206 2.90985 R9 2.06970 -0.00186 -0.00009 -0.00539 -0.00548 2.06423 R10 2.67159 0.00032 0.00066 -0.00072 -0.00006 2.67153 R11 2.84588 0.00001 -0.00129 0.00367 0.00236 2.84824 R12 2.08429 -0.00182 -0.00037 -0.00496 -0.00533 2.07896 R13 2.70541 0.00058 0.00052 0.00039 0.00092 2.70633 R14 2.05226 -0.00068 -0.00016 -0.00187 -0.00203 2.05023 R15 2.72070 -0.00013 -0.00058 0.00216 0.00158 2.72227 R16 1.83513 0.00000 0.00000 0.00013 0.00013 1.83527 R17 1.83313 0.00010 0.00000 0.00024 0.00024 1.83337 R18 2.54297 0.00084 0.00091 -0.00620 -0.00530 2.53768 R19 2.29391 -0.00411 -0.00023 -0.00453 -0.00476 2.28915 R20 2.71946 0.00070 -0.00074 0.00109 0.00035 2.71981 R21 2.06887 -0.00419 -0.00147 -0.00470 -0.00617 2.06270 R22 2.06670 -0.00130 -0.00007 -0.00431 -0.00438 2.06232 R23 2.07280 -0.00095 -0.00048 -0.00162 -0.00210 2.07070 R24 2.89079 0.00065 0.00087 0.00064 0.00153 2.89232 R25 2.08696 -0.00158 -0.00036 -0.00519 -0.00555 2.08141 R26 2.69915 0.00046 0.00004 0.00094 0.00098 2.70013 R27 2.87765 0.00057 0.00065 0.00228 0.00292 2.88057 R28 2.91279 -0.00048 -0.00019 0.00008 -0.00012 2.91267 R29 2.07105 -0.00235 -0.00059 -0.00528 -0.00586 2.06519 R30 2.66125 -0.00071 0.00053 -0.00142 -0.00089 2.66036 R31 2.69490 0.00004 0.00002 0.00081 0.00083 2.69573 R32 2.91746 -0.00026 -0.00033 0.00061 0.00029 2.91775 R33 2.07282 -0.00194 -0.00029 -0.00503 -0.00533 2.06749 R34 2.67065 0.00169 0.00015 0.00275 0.00290 2.67355 R35 2.90899 0.00099 0.00028 -0.00236 -0.00208 2.90691 R36 2.07819 -0.00175 -0.00038 -0.00456 -0.00493 2.07325 R37 2.66929 0.00008 -0.00003 0.00037 0.00034 2.66963 R38 2.07192 -0.00144 -0.00028 -0.00364 -0.00392 2.06799 R39 2.70527 0.00170 -0.00155 0.00593 0.00438 2.70964 R40 1.83544 0.00030 -0.00014 0.00085 0.00070 1.83614 R41 1.83869 0.00066 -0.00008 0.00103 0.00094 1.83964 R42 2.52996 -0.00108 0.00009 -0.00331 -0.00322 2.52675 R43 2.29817 -0.00244 -0.00013 -0.00299 -0.00312 2.29505 R44 2.72188 0.00037 -0.00024 0.00195 0.00171 2.72360 R45 2.06837 -0.00107 -0.00009 -0.00301 -0.00310 2.06527 R46 2.06773 -0.00108 -0.00007 -0.00309 -0.00315 2.06457 R47 2.06293 -0.00130 -0.00010 -0.00373 -0.00383 2.05910 R48 2.89729 0.00214 -0.00051 0.00457 0.00403 2.90133 R49 2.07817 -0.00205 0.00028 -0.00704 -0.00676 2.07141 R50 2.71339 -0.00153 -0.00059 -0.00091 -0.00147 2.71192 R51 2.87043 0.00088 0.00121 0.00146 0.00268 2.87311 R52 2.93575 0.00158 0.00000 0.00265 0.00265 2.93840 R53 2.07144 -0.00206 -0.00023 -0.00548 -0.00571 2.06573 R54 2.69476 -0.00188 -0.00178 0.00116 -0.00060 2.69416 R55 2.66124 -0.00085 0.00096 -0.00524 -0.00428 2.65696 R56 2.90888 -0.00068 0.00079 -0.00364 -0.00283 2.90605 R57 2.07847 -0.00160 -0.00043 -0.00406 -0.00448 2.07398 R58 2.67656 -0.00078 -0.00012 -0.00037 -0.00048 2.67607 R59 2.97507 -0.00084 0.00157 -0.00267 -0.00112 2.97394 R60 2.07080 -0.00180 -0.00045 -0.00476 -0.00521 2.06559 R61 2.68452 0.00205 0.00007 0.00303 0.00310 2.68761 R62 2.06741 -0.00166 0.00000 -0.00507 -0.00507 2.06234 R63 2.70964 -0.00396 -0.00076 -0.00356 -0.00432 2.70533 R64 1.83923 0.00003 -0.00036 0.00096 0.00060 1.83983 R65 1.83503 -0.00015 -0.00005 0.00026 0.00021 1.83523 R66 2.53904 -0.00125 0.00144 -0.00583 -0.00439 2.53465 R67 2.29124 -0.00135 -0.00057 -0.00145 -0.00202 2.28922 R68 2.73002 0.00088 -0.00046 0.00317 0.00271 2.73273 R69 2.06795 -0.00109 -0.00008 -0.00310 -0.00318 2.06477 R70 2.06775 -0.00110 -0.00022 -0.00282 -0.00304 2.06471 R71 2.06282 -0.00129 -0.00010 -0.00376 -0.00387 2.05895 R72 2.90839 0.00231 0.00034 0.00321 0.00352 2.91191 R73 2.07614 -0.00148 -0.00022 -0.00477 -0.00499 2.07115 R74 2.70412 0.00061 0.00019 0.00085 0.00103 2.70515 R75 2.91741 0.00034 -0.00051 0.00568 0.00518 2.92259 R76 2.93174 0.00046 0.00071 -0.00028 0.00044 2.93219 R77 2.07506 -0.00185 -0.00048 -0.00444 -0.00492 2.07014 R78 2.73542 0.00157 -0.00111 0.00372 0.00263 2.73805 R79 2.61422 -0.00128 0.00118 -0.00563 -0.00445 2.60977 R80 2.91308 -0.00108 -0.00033 -0.00034 -0.00067 2.91240 R81 2.07853 -0.00115 -0.00027 -0.00365 -0.00392 2.07460 R82 2.69372 0.00098 -0.00046 0.00301 0.00256 2.69628 R83 2.91072 -0.00329 -0.00124 -0.00209 -0.00333 2.90739 R84 2.07676 -0.00177 -0.00036 -0.00468 -0.00504 2.07173 R85 2.66109 0.00131 0.00067 0.00087 0.00154 2.66263 R86 2.07459 -0.00158 -0.00041 -0.00389 -0.00430 2.07028 R87 1.84235 0.00097 0.00011 0.00166 0.00177 1.84412 R88 1.83328 0.00005 0.00003 0.00023 0.00026 1.83354 R89 1.84631 0.00002 -0.00031 0.00125 0.00094 1.84725 R90 2.53234 -0.00157 0.00031 -0.00413 -0.00382 2.52852 R91 2.29043 -0.00225 -0.00033 -0.00306 -0.00339 2.28704 R92 1.85783 -0.00012 0.00010 0.00031 0.00041 1.85825 A1 2.15307 -0.00203 -0.00055 0.00112 0.00055 2.15362 A2 2.10064 -0.00480 -0.00458 0.00655 0.00192 2.10255 A3 2.02875 0.00678 0.00517 -0.00833 -0.00321 2.02554 A4 1.92648 0.00149 0.00112 -0.00083 0.00034 1.92682 A5 1.88980 -0.00026 0.00547 -0.00730 -0.00170 1.88810 A6 1.92931 -0.00412 -0.00565 0.00721 0.00153 1.93084 A7 1.88724 -0.00165 -0.00063 -0.00454 -0.00517 1.88207 A8 1.97164 -0.00005 -0.00291 0.00012 -0.00274 1.96889 A9 1.85585 0.00474 0.00310 0.00483 0.00781 1.86366 A10 1.88019 0.00055 0.00502 -0.00548 -0.00029 1.87990 A11 1.90233 0.00013 -0.00283 0.00375 0.00085 1.90318 A12 1.95541 -0.00010 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-2.94797 0.00066 -0.00302 0.01942 0.01639 -2.93158 D86 -0.85962 0.00013 -0.00219 0.00910 0.00694 -0.85268 D87 1.17531 0.00043 -0.00253 0.00823 0.00568 1.18100 D88 -0.89085 0.00029 -0.00458 0.01212 0.00755 -0.88331 D89 1.17808 -0.00016 -0.00566 0.01057 0.00492 1.18299 D90 -3.06681 -0.00063 -0.00519 0.01021 0.00502 -3.06179 D91 1.16076 0.00043 -0.00482 0.01208 0.00727 1.16803 D92 -3.05349 -0.00002 -0.00589 0.01053 0.00464 -3.04886 D93 -1.01520 -0.00049 -0.00542 0.01017 0.00474 -1.01045 D94 -3.07013 0.00047 -0.00526 0.01261 0.00736 -3.06277 D95 -1.00120 0.00002 -0.00634 0.01106 0.00473 -0.99647 D96 1.03710 -0.00045 -0.00587 0.01070 0.00484 1.04194 D97 -1.03458 0.00035 -0.01484 0.03918 0.02436 -1.01022 D98 1.14365 0.00033 -0.01447 0.04068 0.02620 1.16985 D99 -3.06532 0.00014 -0.01460 0.03818 0.02358 -3.04174 D100 -1.12800 0.00012 0.00238 0.00287 0.00525 -1.12275 D101 0.95317 -0.00015 0.00340 0.00031 0.00371 0.95688 D102 3.06300 -0.00024 0.00332 0.00106 0.00437 3.06738 D103 3.08155 0.00036 0.00357 0.00420 0.00777 3.08932 D104 -1.12046 0.00009 0.00459 0.00164 0.00623 -1.11423 D105 0.98937 0.00000 0.00451 0.00239 0.00690 0.99627 D106 1.06249 -0.00050 0.00235 0.00377 0.00612 1.06861 D107 -3.13952 -0.00077 0.00336 0.00121 0.00458 -3.13494 D108 -1.02969 -0.00087 0.00328 0.00196 0.00525 -1.02444 D109 1.28770 0.00057 -0.01399 0.04020 0.02620 1.31390 D110 -0.87205 0.00016 -0.01348 0.03659 0.02311 -0.84894 D111 -2.92249 -0.00013 -0.01414 0.03818 0.02404 -2.89845 D112 2.11014 0.00002 -0.00234 -0.04026 -0.04251 2.06762 D113 -2.11079 0.00037 -0.00221 -0.03502 -0.03730 -2.14809 D114 0.01531 -0.00033 -0.00556 -0.02927 -0.03484 -0.01954 D115 3.09284 0.00055 0.00519 0.00982 0.01508 3.10792 D116 0.04092 -0.00057 -0.00346 -0.01325 -0.01677 0.02415 D117 -1.07239 0.00010 0.00007 0.00064 0.00071 -1.07168 D118 1.03694 -0.00010 -0.00012 -0.00059 -0.00071 1.03622 D119 3.12342 -0.00001 -0.00011 0.00012 0.00001 3.12344 D120 -2.91355 0.00002 -0.00690 0.03993 0.03300 -2.88054 D121 1.30923 0.00010 -0.00867 0.03668 0.02798 1.33722 D122 -0.82127 0.00014 -0.00480 0.02994 0.02513 -0.79614 D123 1.29299 -0.00025 -0.00585 0.03759 0.03173 1.32472 D124 -0.76742 -0.00017 -0.00763 0.03434 0.02671 -0.74071 D125 -2.89793 -0.00013 -0.00375 0.02760 0.02385 -2.87407 D126 -0.84191 -0.00025 -0.00665 0.03303 0.02638 -0.81553 D127 -2.90232 -0.00017 -0.00842 0.02979 0.02136 -2.88096 D128 1.25036 -0.00013 -0.00455 0.02304 0.01851 1.26887 D129 1.34957 0.00040 0.00259 -0.00643 -0.00392 1.34565 D130 -0.73009 0.00033 0.00441 -0.00824 -0.00385 -0.73394 D131 -2.80839 0.00037 0.01003 -0.02103 -0.01104 -2.81944 D132 2.32868 -0.00124 0.04221 -0.13710 -0.09489 2.23379 D133 -0.83850 -0.00100 0.03803 -0.10680 -0.06885 -0.90735 D134 -1.86225 -0.00105 0.04312 -0.14462 -0.10145 -1.96370 D135 1.25376 -0.00081 0.03894 -0.11432 -0.07541 1.17834 D136 0.23349 -0.00045 0.03922 -0.13281 -0.09352 0.13997 D137 -2.93369 -0.00021 0.03503 -0.10251 -0.06749 -3.00118 D138 1.56979 -0.00020 0.00096 0.00242 0.00339 1.57318 D139 -0.48991 0.00007 0.00256 0.00718 0.00972 -0.48019 D140 -2.61790 -0.00063 0.00111 0.00420 0.00528 -2.61262 D141 -0.47287 -0.00005 0.00261 0.00614 0.00878 -0.46409 D142 -2.53257 0.00022 0.00420 0.01090 0.01510 -2.51746 D143 1.62262 -0.00048 0.00275 0.00792 0.01067 1.63329 D144 -2.58873 0.00073 -0.00066 0.00602 0.00537 -2.58336 D145 1.63476 0.00100 0.00093 0.01078 0.01169 1.64645 D146 -0.49324 0.00030 -0.00052 0.00780 0.00726 -0.48598 D147 -0.65610 -0.00121 0.00103 -0.01880 -0.01776 -0.67386 D148 -2.75905 -0.00109 0.00179 -0.01879 -0.01697 -2.77602 D149 1.43388 0.00376 0.00681 -0.00989 -0.00312 1.43075 D150 -2.38641 -0.00161 -0.00584 -0.03427 -0.04016 -2.42656 D151 -0.26378 0.00032 -0.00530 -0.02885 -0.03417 -0.29795 D152 1.76161 -0.00411 -0.00917 -0.04087 -0.04997 1.71165 D153 0.95435 0.00035 -0.00859 0.02511 0.01646 0.97081 D154 3.05761 -0.00001 -0.01083 0.02518 0.01430 3.07191 D155 -1.20830 0.00004 -0.01445 0.03444 0.01995 -1.18834 D156 3.01068 0.00005 -0.00931 0.01925 0.00992 3.02060 D157 -1.16925 -0.00031 -0.01156 0.01932 0.00775 -1.16149 D158 0.84803 -0.00026 -0.01518 0.02858 0.01341 0.86144 D159 -1.18894 -0.00053 -0.00985 0.02065 0.01076 -1.17817 D160 0.91432 -0.00088 -0.01210 0.02072 0.00860 0.92292 D161 2.93160 -0.00083 -0.01572 0.02998 0.01426 2.94585 D162 1.14148 0.00123 0.00731 -0.00068 0.00665 1.14813 D163 -3.01363 0.00024 0.00910 -0.00699 0.00209 -3.01153 D164 -0.95818 0.00009 0.00664 -0.00412 0.00251 -0.95567 D165 -2.35589 -0.00095 0.00722 -0.04397 -0.03676 -2.39265 D166 -0.31753 -0.00114 0.01064 -0.04631 -0.03568 -0.35321 D167 1.80831 -0.00061 0.00921 -0.04511 -0.03593 1.77238 D168 1.84310 -0.00030 0.01117 -0.04781 -0.03663 1.80647 D169 -2.40172 -0.00049 0.01460 -0.05015 -0.03556 -2.43727 D170 -0.27588 0.00004 0.01316 -0.04894 -0.03580 -0.31168 D171 -0.21794 -0.00032 0.01387 -0.05767 -0.04381 -0.26175 D172 1.82043 -0.00051 0.01730 -0.06001 -0.04273 1.77770 D173 -2.33692 0.00002 0.01587 -0.05881 -0.04298 -2.37989 D174 1.64439 0.00082 -0.02899 0.08754 0.05851 1.70290 D175 -0.51814 0.00087 -0.03554 0.10132 0.06584 -0.45230 D176 -2.60956 0.00071 -0.03363 0.09615 0.06251 -2.54705 D177 2.64318 0.00285 -0.00007 0.04990 0.04985 2.69303 D178 -1.53771 0.00333 0.00078 0.05168 0.05242 -1.48529 D179 0.58645 -0.00017 -0.00438 0.04244 0.03807 0.62452 D180 -3.08130 0.00045 -0.00792 0.03447 0.02666 -3.05464 D181 0.08641 0.00027 -0.00376 0.00397 0.00009 0.08650 D182 -1.11225 0.00012 -0.00070 0.00699 0.00629 -1.10596 D183 0.99284 0.00017 -0.00075 0.00688 0.00612 0.99897 D184 3.08002 0.00014 -0.00077 0.00698 0.00621 3.08623 D185 -2.63323 -0.00300 -0.00650 0.00770 0.00119 -2.63204 D186 1.52175 0.00117 -0.00262 0.01429 0.01166 1.53341 D187 -0.57281 0.00035 -0.00291 0.01202 0.00912 -0.56369 D188 1.61495 -0.00273 -0.00641 0.01512 0.00870 1.62365 D189 -0.51326 0.00143 -0.00253 0.02171 0.01917 -0.49409 D190 -2.60782 0.00062 -0.00281 0.01944 0.01663 -2.59119 D191 -0.56546 -0.00268 -0.00531 0.00478 -0.00054 -0.56600 D192 -2.69367 0.00149 -0.00143 0.01136 0.00993 -2.68374 D193 1.49496 0.00067 -0.00171 0.00910 0.00739 1.50235 D194 -0.58401 -0.00148 0.00526 -0.02532 -0.02006 -0.60406 D195 -2.65037 -0.00067 0.00533 -0.01821 -0.01288 -2.66326 D196 1.62135 0.00030 0.00435 -0.01311 -0.00877 1.61258 D197 2.42175 -0.00025 -0.00434 0.00529 0.00094 2.42270 D198 -0.72041 -0.00088 -0.00811 -0.00966 -0.01777 -0.73818 D199 -1.78282 0.00028 -0.00392 0.00321 -0.00072 -1.78354 D200 1.35820 -0.00035 -0.00769 -0.01175 -0.01943 1.33877 D201 0.20600 0.00021 -0.00383 -0.00095 -0.00478 0.20122 D202 -2.93617 -0.00042 -0.00760 -0.01591 -0.02350 -2.95966 D203 1.58419 0.00010 0.00505 -0.00440 0.00065 1.58484 D204 -0.51071 0.00026 0.00598 -0.00205 0.00393 -0.50678 D205 -2.61783 0.00008 0.00574 -0.00120 0.00454 -2.61329 D206 -0.53219 0.00069 0.00379 0.00160 0.00539 -0.52680 D207 -2.62708 0.00086 0.00472 0.00395 0.00866 -2.61842 D208 1.54898 0.00068 0.00448 0.00480 0.00927 1.55825 D209 -2.60085 -0.00029 0.00234 0.00002 0.00235 -2.59850 D210 1.58744 -0.00013 0.00327 0.00236 0.00562 1.59307 D211 -0.51968 -0.00031 0.00302 0.00322 0.00624 -0.51344 D212 1.15127 0.00019 -0.00692 0.01329 0.00638 1.15764 D213 -0.98247 0.00026 -0.00817 0.01781 0.00963 -0.97284 D214 -3.00718 0.00005 -0.00630 0.01290 0.00659 -3.00059 D215 0.90042 -0.00024 0.02104 -0.05402 -0.03298 0.86744 D216 3.03506 -0.00030 0.01945 -0.05166 -0.03221 3.00284 D217 -1.20069 -0.00034 0.01875 -0.05063 -0.03188 -1.23258 D218 -0.51055 -0.00087 -0.00045 -0.00318 -0.00363 -0.51418 D219 1.52806 -0.00021 0.00282 -0.00332 -0.00051 1.52754 D220 -2.73196 0.00092 0.00523 0.00017 0.00539 -2.72657 D221 1.57716 -0.00080 -0.00200 -0.00169 -0.00368 1.57347 D222 -2.66742 -0.00014 0.00127 -0.00183 -0.00057 -2.66799 D223 -0.64426 0.00100 0.00368 0.00166 0.00533 -0.63893 D224 -2.61948 -0.00096 -0.00173 -0.00515 -0.00688 -2.62636 D225 -0.58088 -0.00030 0.00154 -0.00530 -0.00377 -0.58465 D226 1.44229 0.00083 0.00395 -0.00181 0.00213 1.44442 D227 1.40491 0.00109 -0.01916 0.07124 0.05208 1.45699 D228 -2.75065 0.00098 -0.01733 0.07349 0.05617 -2.69448 D229 -0.67991 0.00073 -0.01795 0.06905 0.05111 -0.62881 D230 -1.02525 -0.00258 -0.00290 -0.01111 -0.01401 -1.03925 D231 1.05556 0.00026 -0.00062 -0.00717 -0.00781 1.04775 D232 3.14000 0.00087 0.00134 -0.00184 -0.00052 3.13948 D233 -3.05502 -0.00243 -0.00460 -0.01222 -0.01680 -3.07182 D234 -0.97422 0.00041 -0.00231 -0.00828 -0.01060 -0.98482 D235 1.11023 0.00101 -0.00035 -0.00295 -0.00332 1.10691 D236 1.20226 -0.00314 -0.00605 -0.01914 -0.02519 1.17707 D237 -3.00013 -0.00030 -0.00377 -0.01519 -0.01899 -3.01912 D238 -0.91568 0.00031 -0.00181 -0.00987 -0.01170 -0.92739 D239 1.03863 0.00014 -0.01095 0.01769 0.00676 1.04539 D240 -1.16284 0.00039 -0.00699 0.02081 0.01381 -1.14903 D241 3.07383 0.00007 -0.00929 0.01822 0.00892 3.08275 D242 0.00322 -0.00064 -0.00270 -0.01477 -0.01748 -0.01425 D243 -3.13780 -0.00001 0.00104 0.00000 0.00105 -3.13675 Item Value Threshold Converged? Maximum Force 0.009797 0.000450 NO RMS Force 0.001483 0.000300 NO Maximum Displacement 0.566774 0.001800 NO RMS Displacement 0.141213 0.001200 NO Predicted change in Energy=-2.460146D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 18:11:37 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 -7.390841 0.659830 0.878576 2 6 0 -5.554630 0.073623 -0.531799 3 6 0 -6.361504 0.614896 -1.711726 4 6 0 -7.821154 0.159762 -1.529143 5 6 0 -8.264538 0.402115 -0.109146 6 1 0 -5.964957 0.193184 -2.638073 7 1 0 -8.441150 0.756148 -2.214879 8 1 0 -9.320542 0.402836 0.139735 9 1 0 -5.716480 -1.003619 -0.420904 10 8 0 -6.034256 0.727181 0.687929 11 8 0 -4.219563 0.403945 -0.662721 12 8 0 -6.263756 2.020451 -1.827677 13 1 0 -6.430762 2.400180 -0.949551 14 8 0 -7.864507 -1.225116 -1.891383 15 1 0 -8.734181 -1.575069 -1.641488 16 6 0 -7.880719 0.971701 2.271399 17 8 0 -7.150823 0.601585 3.336103 18 8 0 -8.943334 1.529165 2.437217 19 6 0 -6.032637 -0.301760 3.264636 20 1 0 -5.133339 0.201655 2.905074 21 1 0 -5.888559 -0.640266 4.292090 22 1 0 -6.265966 -1.164539 2.630703 23 6 0 -2.282891 -1.067572 -0.770821 24 6 0 -0.846256 0.825574 -0.949801 25 6 0 -1.690590 1.644727 0.046066 26 6 0 -2.499237 0.713940 0.975411 27 6 0 -3.265507 -0.322383 0.135683 28 1 0 -1.557861 -1.598418 -0.133885 29 1 0 -2.395199 2.243630 -0.538596 30 1 0 -1.802509 0.178694 1.632487 31 1 0 -3.779213 -1.030155 0.793510 32 1 0 -0.438253 1.470014 -1.732459 33 8 0 -1.588131 -0.159956 -1.628227 34 8 0 0.231965 0.279705 -0.191895 35 8 0 -0.879405 2.560848 0.756212 36 1 0 -0.196043 2.033701 1.202556 37 8 0 -3.366250 1.422776 1.836564 38 1 0 -4.121383 1.721491 1.299690 39 6 0 -2.963479 -2.136257 -1.618351 40 8 0 -2.242689 -2.460394 -2.696881 41 8 0 -4.008754 -2.670631 -1.307194 42 6 0 -2.802574 -3.498054 -3.525758 43 1 0 -2.893959 -4.428766 -2.960211 44 1 0 -3.788475 -3.201117 -3.891054 45 1 0 -2.102433 -3.614381 -4.352534 46 6 0 2.570932 0.498951 -0.613023 47 6 0 3.672260 -1.163997 0.647827 48 6 0 2.989244 -2.149179 -0.342489 49 6 0 1.499595 -1.800087 -0.497258 50 6 0 1.304572 -0.303653 -0.943709 51 1 0 3.352098 0.273745 -1.348275 52 1 0 3.059343 -3.156602 0.087280 53 1 0 1.073811 -2.466533 -1.251804 54 1 0 1.087444 -0.240883 -2.011389 55 1 0 3.619608 -1.540280 1.672811 56 8 0 3.012962 0.099299 0.692488 57 8 0 5.008994 -0.990117 0.248134 58 8 0 3.573280 -2.116300 -1.632143 59 1 0 4.481104 -2.454310 -1.534719 60 8 0 0.831329 -2.076151 0.727457 61 1 0 0.764002 -1.235469 1.208995 62 6 0 2.280524 1.989393 -0.689272 63 8 0 2.648793 2.670013 0.406248 64 8 0 1.762135 2.486386 -1.664855 65 6 0 2.279502 4.068155 0.401254 66 1 0 2.787384 4.592526 -0.411721 67 1 0 1.198221 4.160810 0.274686 68 1 0 2.596152 4.451321 1.370808 69 6 0 7.345715 -1.400059 0.659109 70 6 0 7.374957 0.783675 -0.379774 71 6 0 6.544865 1.465794 0.739720 72 6 0 6.148698 0.471782 1.848872 73 6 0 6.006905 -0.948141 1.273748 74 1 0 7.945758 -1.866489 1.448804 75 1 0 5.630585 1.875338 0.290718 76 1 0 6.971209 0.458298 2.573572 77 1 0 5.727471 -1.642416 2.073824 78 1 0 6.725655 0.403059 -1.175760 79 8 0 8.141757 -0.312112 0.177554 80 8 0 8.277204 1.654336 -0.958692 81 1 0 8.748251 2.067620 -0.210610 82 8 0 7.305823 2.507158 1.349880 83 1 0 7.211615 3.300907 0.799873 84 8 0 5.004562 0.878428 2.563630 85 1 0 4.258982 0.954371 1.936024 86 6 0 7.164893 -2.452968 -0.459173 87 8 0 7.965219 -2.255699 -1.513167 88 8 0 6.391795 -3.381379 -0.387928 89 1 0 8.488042 -1.446140 -1.317640 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1292555 0.0229725 0.0214923 Leave Link 202 at Sat Mar 29 18:11:37 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 7767.7994944633 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 18:11:37 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.06D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 714 714 714 714 714 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 18:11:39 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 18:11:40 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_Geom9-213031/Gau-37574.chk" B after Tr= 0.028449 0.008684 -0.000055 Rot= 0.999997 0.002401 -0.000209 0.000484 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= -2856.87342377731 Leave Link 401 at Sat Mar 29 18:11:45 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= 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= -2856.90377355800 DIIS: error= 3.26D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.90377355800 IErMin= 1 ErrMin= 3.26D-03 ErrMax= 3.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-02 BMatP= 3.49D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.26D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.394 Goal= None Shift= 0.000 GapD= 1.394 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.65D-04 MaxDP=2.89D-02 OVMax= 3.93D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.65D-04 CP: 9.99D-01 E= -2856.96910526630 Delta-E= -0.065331708307 Rises=F Damp=F DIIS: error= 6.82D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96910526630 IErMin= 2 ErrMin= 6.82D-04 ErrMax= 6.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-04 BMatP= 3.49D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.82D-03 Coeff-Com: -0.468D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.465D-01 0.105D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=8.33D-05 MaxDP=8.62D-03 DE=-6.53D-02 OVMax= 9.06D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 7.90D-05 CP: 9.99D-01 1.07D+00 E= -2856.96862480525 Delta-E= 0.000480461056 Rises=F Damp=F DIIS: error= 1.34D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96910526630 IErMin= 2 ErrMin= 6.82D-04 ErrMax= 1.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-03 BMatP= 8.58D-04 IDIUse=3 WtCom= 2.15D-01 WtEn= 7.85D-01 Coeff-Com: -0.499D-01 0.673D+00 0.377D+00 Coeff-En: 0.000D+00 0.608D+00 0.392D+00 Coeff: -0.107D-01 0.622D+00 0.388D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=5.51D-05 MaxDP=7.89D-03 DE= 4.80D-04 OVMax= 9.72D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.37D-05 CP: 9.99D-01 1.09D+00 3.75D-01 E= -2856.97011120462 Delta-E= -0.001486399377 Rises=F Damp=F DIIS: error= 3.66D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97011120462 IErMin= 4 ErrMin= 3.66D-04 ErrMax= 3.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 8.58D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.66D-03 Coeff-Com: -0.190D-01 0.205D+00 0.231D+00 0.583D+00 Coeff-En: 0.000D+00 0.000D+00 0.292D-01 0.971D+00 Coeff: -0.190D-01 0.204D+00 0.230D+00 0.585D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=1.92D-03 DE=-1.49D-03 OVMax= 2.49D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 9.00D-06 CP: 9.99D-01 1.09D+00 4.69D-01 7.06D-01 E= -2856.97019993547 Delta-E= -0.000088730849 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97019993547 IErMin= 5 ErrMin= 1.10D-04 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-05 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: -0.625D-02 0.525D-01 0.103D+00 0.375D+00 0.475D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.521D-01 0.948D+00 Coeff: -0.624D-02 0.524D-01 0.103D+00 0.375D+00 0.476D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.61D-06 MaxDP=5.29D-04 DE=-8.87D-05 OVMax= 5.16D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97013572421 Delta-E= 0.000064211259 Rises=F Damp=F DIIS: error= 7.06D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97013572421 IErMin= 1 ErrMin= 7.06D-05 ErrMax= 7.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-06 BMatP= 7.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.61D-06 MaxDP=5.29D-04 DE= 6.42D-05 OVMax= 3.96D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 E= -2856.97014087440 Delta-E= -0.000005150188 Rises=F Damp=F DIIS: error= 7.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97014087440 IErMin= 2 ErrMin= 7.03D-05 ErrMax= 7.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 7.23D-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= 0.207 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=5.40D-04 DE=-5.15D-06 OVMax= 6.54D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.27D-06 CP: 1.00D+00 9.96D-01 E= -2856.97013975474 Delta-E= 0.000001119657 Rises=F Damp=F DIIS: error= 9.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97014087440 IErMin= 2 ErrMin= 7.03D-05 ErrMax= 9.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-06 BMatP= 2.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-02 0.566D+00 0.432D+00 Coeff: 0.259D-02 0.566D+00 0.432D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=3.45D-04 DE= 1.12D-06 OVMax= 4.69D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.15D-07 CP: 1.00D+00 1.01D+00 4.30D-01 E= -2856.97014240030 Delta-E= -0.000002645556 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97014240030 IErMin= 4 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-08 BMatP= 2.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-02 0.341D+00 0.275D+00 0.389D+00 Coeff: -0.513D-02 0.341D+00 0.275D+00 0.389D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.15D-07 MaxDP=4.03D-05 DE=-2.65D-06 OVMax= 7.86D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 1.01D+00 4.47D-01 4.79D-01 E= -2856.97014246350 Delta-E= -0.000000063199 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97014246350 IErMin= 5 ErrMin= 1.44D-06 ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-09 BMatP= 8.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-02 0.130D+00 0.106D+00 0.193D+00 0.574D+00 Coeff: -0.266D-02 0.130D+00 0.106D+00 0.193D+00 0.574D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=5.90D-08 MaxDP=5.48D-06 DE=-6.32D-08 OVMax= 9.19D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.98D-08 CP: 1.00D+00 1.01D+00 4.47D-01 4.98D-01 8.08D-01 E= -2856.97014246439 Delta-E= -0.000000000895 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97014246439 IErMin= 6 ErrMin= 2.09D-07 ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 1.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.704D-03 0.260D-01 0.215D-01 0.504D-01 0.261D+00 0.642D+00 Coeff: -0.704D-03 0.260D-01 0.215D-01 0.504D-01 0.261D+00 0.642D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=1.28D-06 DE=-8.95D-10 OVMax= 3.19D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 1.01D+00 4.47D-01 5.07D-01 8.47D-01 CP: 8.61D-01 E= -2856.97014246484 Delta-E= -0.000000000447 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97014246484 IErMin= 7 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-11 BMatP= 1.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.439D-04-0.288D-02-0.223D-02 0.262D-02 0.752D-01 0.386D+00 Coeff-Com: 0.541D+00 Coeff: -0.439D-04-0.288D-02-0.223D-02 0.262D-02 0.752D-01 0.386D+00 Coeff: 0.541D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=8.85D-09 MaxDP=1.04D-06 DE=-4.47D-10 OVMax= 1.51D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.09D-09 CP: 1.00D+00 1.01D+00 4.47D-01 5.09D-01 8.61D-01 CP: 8.88D-01 6.38D-01 E= -2856.97014246463 Delta-E= 0.000000000215 Rises=F Damp=F DIIS: error= 6.49D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.97014246484 IErMin= 8 ErrMin= 6.49D-08 ErrMax= 6.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-12 BMatP= 3.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.705D-04-0.552D-02-0.445D-02-0.557D-02 0.107D-01 0.151D+00 Coeff-Com: 0.337D+00 0.517D+00 Coeff: 0.705D-04-0.552D-02-0.445D-02-0.557D-02 0.107D-01 0.151D+00 Coeff: 0.337D+00 0.517D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.24D-09 MaxDP=4.16D-07 DE= 2.15D-10 OVMax= 5.96D-07 SCF Done: E(RB3LYP) = -2856.97014246 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0086 KE= 2.832543863434D+03 PE=-2.222756028967D+04 EE= 8.770246789310D+03 Leave Link 502 at Sat Mar 29 18:15:05 2014, MaxMem= 1048576000 cpu: 1594.2 (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 18:15:06 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 18:15:06 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 18:16:01 2014, MaxMem= 1048576000 cpu: 438.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.66097800D+00-5.78836251D-01-3.20109987D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001859553 0.001371397 -0.000326187 2 6 0.000519794 0.001244983 -0.000290309 3 6 -0.000263578 0.000312546 -0.000320377 4 6 -0.000090918 0.000557912 -0.000082010 5 6 0.000446856 0.000085203 -0.000127404 6 1 -0.000360749 -0.000704165 0.000058116 7 1 0.000206659 0.000029711 0.000207780 8 1 -0.000068705 -0.000015423 -0.000067368 9 1 0.000551239 -0.000339994 0.000330713 10 8 0.000060540 -0.000879525 -0.000659199 11 8 0.000622349 -0.001971695 -0.001403906 12 8 0.000475678 -0.000240303 0.000131285 13 1 -0.000110203 0.000393890 -0.000170294 14 8 -0.000150672 -0.000166542 -0.000368832 15 1 0.000141787 -0.000180844 0.000227897 16 6 -0.002085206 -0.002335251 -0.000733232 17 8 0.001425104 0.002094888 0.001406997 18 8 0.000766049 0.000373758 -0.000338352 19 6 0.000511181 -0.001497104 0.000514082 20 1 -0.000848240 -0.000050275 0.001242992 21 1 -0.000128263 -0.000424238 0.000076980 22 1 0.000394724 0.000282359 0.000266404 23 6 0.001036584 0.000648159 -0.000828627 24 6 -0.000005256 0.002333057 -0.001678620 25 6 -0.000846135 -0.000809206 -0.000378254 26 6 -0.000242495 -0.000043082 0.000762007 27 6 0.000328619 0.000871773 0.000722655 28 1 0.000373666 0.000200120 0.000912551 29 1 0.000271595 0.000164175 0.000266700 30 1 0.000256677 -0.000152425 -0.000187855 31 1 -0.000298226 -0.000127191 -0.000571068 32 1 -0.001004940 -0.000401193 -0.000197284 33 8 0.001000639 -0.000869774 0.001482370 34 8 -0.002789397 -0.003397516 0.000445611 35 8 -0.000103973 0.000364564 0.000877018 36 1 0.000414071 0.000145183 -0.000292691 37 8 0.000875215 0.000687628 -0.000048241 38 1 -0.000394822 -0.000112421 0.000159853 39 6 -0.001153612 -0.000263213 -0.001788172 40 8 0.000181628 0.000104487 0.000247412 41 8 0.000049966 0.000586021 0.001072536 42 6 0.000107946 0.000152582 0.000179198 43 1 -0.000044149 -0.000049315 -0.000053148 44 1 -0.000031573 -0.000021461 -0.000013457 45 1 -0.000010914 -0.000049456 -0.000040795 46 6 0.002101045 -0.000625727 0.000308527 47 6 0.000136459 -0.000394637 -0.000203204 48 6 0.000127163 -0.000021437 -0.001433273 49 6 -0.000424945 0.002303567 0.000304132 50 6 0.000854399 -0.000559902 0.000211120 51 1 -0.000591501 0.000037922 -0.000677918 52 1 -0.000283221 0.000229119 0.000454686 53 1 -0.000460927 0.000422548 -0.000443613 54 1 0.000134515 -0.000892962 -0.000143668 55 1 0.000165832 -0.000068655 -0.000250772 56 8 -0.000739327 0.001660385 -0.001051686 57 8 0.000466413 -0.001506834 -0.000021883 58 8 0.000198341 -0.000048342 0.000641313 59 1 0.000161806 0.000345291 -0.000100969 60 8 -0.000076098 0.000105115 0.000992640 61 1 -0.001171552 -0.000312437 -0.000538578 62 6 -0.000113578 0.000846938 0.002854349 63 8 -0.000703440 -0.001659153 -0.000668148 64 8 0.001495187 0.000235904 -0.001976962 65 6 -0.000562588 0.001564782 -0.000326504 66 1 0.000309315 -0.000063082 0.000147068 67 1 0.000251264 -0.000440643 0.000541031 68 1 0.000232499 0.000033309 -0.000036615 69 6 0.000579255 -0.000144099 -0.000290685 70 6 0.000979884 0.001139117 -0.000358620 71 6 -0.000699054 -0.000667109 0.000301578 72 6 -0.000212139 0.000244346 0.000381071 73 6 -0.000257993 0.000139419 -0.000143562 74 1 -0.000028297 -0.000247246 -0.000010776 75 1 0.000298235 -0.000098186 -0.000096560 76 1 0.000034224 0.000211699 -0.000159321 77 1 0.000022786 0.000197727 0.000126201 78 1 0.000061858 0.000079133 0.000024404 79 8 -0.000736303 -0.000989090 0.000217639 80 8 -0.000416250 -0.000589067 -0.000464903 81 1 -0.000144570 0.000647141 0.000363333 82 8 0.001771208 0.000101499 -0.001397669 83 1 -0.001020846 0.000166326 0.001134613 84 8 0.000277172 -0.000320287 0.000800537 85 1 0.000069087 0.000463183 0.000028824 86 6 -0.000784819 -0.000571022 0.000380802 87 8 0.000449831 0.000742706 -0.000318928 88 8 -0.000329279 0.000381964 0.000457870 89 1 0.000451955 0.000017995 -0.000182389 ------------------------------------------------------------------- Cartesian Forces: Max 0.003397516 RMS 0.000773656 Leave Link 716 at Sat Mar 29 18:16:01 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006927040 RMS 0.000901923 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 = .90192D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -2.02D-03 DEPred=-2.46D-03 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 4.08D-01 DXNew= 1.2000D+00 1.2244D+00 Trust test= 8.23D-01 RLast= 4.08D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00311 0.00325 0.00420 0.00474 0.00500 Eigenvalues --- 0.00513 0.00534 0.00581 0.00601 0.00646 Eigenvalues --- 0.00958 0.01008 0.01048 0.01072 0.01084 Eigenvalues --- 0.01113 0.01269 0.01276 0.01310 0.01322 Eigenvalues --- 0.01342 0.01391 0.01399 0.01408 0.01424 Eigenvalues --- 0.01466 0.01486 0.01518 0.01523 0.01527 Eigenvalues --- 0.01573 0.01585 0.01599 0.01607 0.01680 Eigenvalues --- 0.01710 0.01852 0.02006 0.02154 0.02189 Eigenvalues --- 0.02230 0.02294 0.02329 0.02900 0.02948 Eigenvalues --- 0.03097 0.03213 0.03264 0.03663 0.03813 Eigenvalues --- 0.04339 0.04349 0.04385 0.04483 0.04580 Eigenvalues --- 0.04598 0.04609 0.04812 0.04839 0.04860 Eigenvalues --- 0.04894 0.04979 0.04991 0.05007 0.05053 Eigenvalues --- 0.05195 0.05247 0.05283 0.05469 0.05549 Eigenvalues --- 0.05692 0.05741 0.05907 0.05943 0.06125 Eigenvalues --- 0.06339 0.06420 0.06531 0.06579 0.06697 Eigenvalues --- 0.06752 0.06817 0.06919 0.06968 0.07058 Eigenvalues --- 0.07123 0.07139 0.07170 0.07439 0.07496 Eigenvalues --- 0.07897 0.08213 0.08320 0.08595 0.09202 Eigenvalues --- 0.09310 0.09372 0.09692 0.10084 0.10239 Eigenvalues --- 0.10304 0.10565 0.10679 0.10697 0.10726 Eigenvalues --- 0.10798 0.11169 0.11502 0.11795 0.12503 Eigenvalues --- 0.13164 0.14483 0.14774 0.14937 0.15809 Eigenvalues --- 0.15903 0.15966 0.15970 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 --- 0.16005 0.16012 0.16022 0.16222 0.16412 Eigenvalues --- 0.16502 0.16793 0.17010 0.17172 0.17667 Eigenvalues --- 0.18164 0.18849 0.19226 0.19265 0.19449 Eigenvalues --- 0.19567 0.19842 0.20129 0.20245 0.20476 Eigenvalues --- 0.21022 0.21424 0.21987 0.23404 0.23899 Eigenvalues --- 0.24506 0.24818 0.24982 0.24985 0.24998 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25148 Eigenvalues --- 0.25307 0.25794 0.26103 0.26204 0.26567 Eigenvalues --- 0.26765 0.27038 0.27456 0.27597 0.27649 Eigenvalues --- 0.27685 0.27903 0.28030 0.28368 0.28480 Eigenvalues --- 0.28840 0.30166 0.30388 0.30517 0.30610 Eigenvalues --- 0.30681 0.30723 0.30745 0.30784 0.30824 Eigenvalues --- 0.30854 0.30868 0.30888 0.31009 0.31085 Eigenvalues --- 0.31105 0.31141 0.31150 0.31186 0.31333 Eigenvalues --- 0.31493 0.31566 0.31676 0.31772 0.31790 Eigenvalues --- 0.31894 0.31917 0.31939 0.31945 0.31947 Eigenvalues --- 0.32358 0.33456 0.33586 0.35507 0.35870 Eigenvalues --- 0.37727 0.38186 0.38653 0.39843 0.40606 Eigenvalues --- 0.40693 0.40778 0.40875 0.41199 0.41506 Eigenvalues --- 0.41955 0.42164 0.42285 0.42365 0.42781 Eigenvalues --- 0.42839 0.43438 0.43624 0.43742 0.44017 Eigenvalues --- 0.44308 0.44543 0.44614 0.44918 0.46127 Eigenvalues --- 0.46747 0.51561 0.52054 0.52719 0.53048 Eigenvalues --- 0.53196 0.53251 0.53359 0.53554 0.53775 Eigenvalues --- 0.53900 0.53990 0.54000 0.54038 0.54162 Eigenvalues --- 0.54387 0.72811 0.89518 0.89740 0.90259 Eigenvalues --- 0.91083 RFO step: Lambda=-2.54032283D-03 EMin= 3.11403306D-03 Quartic linear search produced a step of -0.06757. Iteration 1 RMS(Cart)= 0.11077450 RMS(Int)= 0.00184960 Iteration 2 RMS(Cart)= 0.00449140 RMS(Int)= 0.00003441 Iteration 3 RMS(Cart)= 0.00000652 RMS(Int)= 0.00003428 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003428 ITry= 1 IFail=0 DXMaxC= 5.34D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53911 0.00003 0.00001 -0.00022 -0.00019 2.53891 R2 2.59189 0.00212 -0.00002 0.00365 0.00364 2.59553 R3 2.85167 0.00191 -0.00008 0.00367 0.00359 2.85526 R4 2.88841 0.00015 -0.00018 0.00333 0.00314 2.89154 R5 2.06918 0.00029 0.00041 0.00044 0.00085 2.07003 R6 2.76760 0.00136 -0.00040 0.00592 0.00551 2.77311 R7 2.61073 0.00057 0.00034 0.00008 0.00042 2.61116 R8 2.90985 -0.00052 0.00014 -0.00103 -0.00090 2.90894 R9 2.06423 0.00009 0.00037 0.00083 0.00120 2.06543 R10 2.67153 0.00018 0.00000 0.00010 0.00011 2.67164 R11 2.84824 -0.00026 -0.00016 -0.00113 -0.00127 2.84696 R12 2.07896 -0.00023 0.00036 -0.00059 -0.00023 2.07873 R13 2.70633 0.00037 -0.00006 0.00045 0.00039 2.70671 R14 2.05023 0.00005 0.00014 0.00069 0.00082 2.05106 R15 2.72227 -0.00090 -0.00011 -0.00077 -0.00087 2.72140 R16 1.83527 0.00002 -0.00001 -0.00018 -0.00019 1.83508 R17 1.83337 0.00000 -0.00002 -0.00018 -0.00020 1.83317 R18 2.53768 0.00340 0.00036 0.00407 0.00443 2.54210 R19 2.28915 -0.00055 0.00032 -0.00094 -0.00062 2.28853 R20 2.71981 0.00090 -0.00002 0.00128 0.00125 2.72107 R21 2.06270 -0.00113 0.00042 -0.00243 -0.00201 2.06069 R22 2.06232 0.00019 0.00030 0.00087 0.00117 2.06349 R23 2.07070 -0.00046 0.00014 -0.00009 0.00006 2.07075 R24 2.89232 -0.00055 -0.00010 -0.00049 -0.00060 2.89172 R25 2.08141 0.00068 0.00038 0.00138 0.00175 2.08316 R26 2.70013 -0.00077 -0.00007 -0.00062 -0.00070 2.69943 R27 2.88057 0.00030 -0.00020 0.00138 0.00118 2.88176 R28 2.91267 0.00032 0.00001 0.00198 0.00201 2.91468 R29 2.06519 -0.00047 0.00040 0.00007 0.00046 2.06565 R30 2.66036 -0.00128 0.00006 -0.00299 -0.00291 2.65745 R31 2.69573 -0.00028 -0.00006 0.00038 0.00032 2.69605 R32 2.91775 -0.00001 -0.00002 -0.00057 -0.00058 2.91717 R33 2.06749 -0.00023 0.00036 0.00002 0.00038 2.06787 R34 2.67355 0.00080 -0.00020 0.00225 0.00206 2.67561 R35 2.90691 0.00060 0.00014 0.00028 0.00041 2.90732 R36 2.07325 0.00013 0.00033 0.00085 0.00119 2.07444 R37 2.66963 0.00006 -0.00002 -0.00040 -0.00042 2.66921 R38 2.06799 -0.00012 0.00027 0.00011 0.00038 2.06837 R39 2.70964 0.00086 -0.00030 0.00406 0.00376 2.71341 R40 1.83614 0.00008 -0.00005 0.00028 0.00023 1.83637 R41 1.83964 0.00018 -0.00006 0.00045 0.00039 1.84003 R42 2.52675 -0.00018 0.00022 -0.00032 -0.00010 2.52665 R43 2.29505 -0.00003 0.00021 0.00018 0.00039 2.29544 R44 2.72360 -0.00007 -0.00012 0.00026 0.00015 2.72374 R45 2.06527 0.00002 0.00021 0.00053 0.00074 2.06601 R46 2.06457 0.00003 0.00021 0.00056 0.00078 2.06535 R47 2.05910 0.00003 0.00026 0.00066 0.00092 2.06002 R48 2.90133 0.00292 -0.00027 0.00886 0.00858 2.90991 R49 2.07141 0.00003 0.00046 -0.00049 -0.00003 2.07138 R50 2.71192 -0.00025 0.00010 -0.00181 -0.00171 2.71021 R51 2.87311 0.00031 -0.00018 0.00110 0.00092 2.87402 R52 2.93840 -0.00069 -0.00018 0.00115 0.00098 2.93938 R53 2.06573 -0.00022 0.00039 -0.00043 -0.00005 2.06569 R54 2.69416 0.00111 0.00004 0.00181 0.00186 2.69601 R55 2.65696 0.00049 0.00029 0.00042 0.00071 2.65767 R56 2.90605 -0.00003 0.00019 -0.00146 -0.00127 2.90478 R57 2.07398 -0.00005 0.00030 0.00053 0.00083 2.07482 R58 2.67607 -0.00034 0.00003 -0.00192 -0.00189 2.67419 R59 2.97394 -0.00293 0.00008 -0.00826 -0.00819 2.96575 R60 2.06559 0.00023 0.00035 0.00155 0.00191 2.06749 R61 2.68761 0.00102 -0.00021 0.00255 0.00235 2.68996 R62 2.06234 0.00006 0.00034 0.00057 0.00091 2.06325 R63 2.70533 0.00086 0.00029 -0.00045 -0.00016 2.70517 R64 1.83983 0.00002 -0.00004 0.00007 0.00003 1.83986 R65 1.83523 -0.00046 -0.00001 -0.00092 -0.00094 1.83430 R66 2.53465 -0.00069 0.00030 -0.00177 -0.00147 2.53318 R67 2.28922 0.00105 0.00014 0.00188 0.00201 2.29123 R68 2.73273 0.00100 -0.00018 0.00314 0.00295 2.73569 R69 2.06477 0.00000 0.00021 0.00045 0.00067 2.06543 R70 2.06471 -0.00035 0.00021 -0.00048 -0.00028 2.06444 R71 2.05895 0.00005 0.00026 0.00077 0.00103 2.05998 R72 2.91191 -0.00001 -0.00024 0.00259 0.00235 2.91426 R73 2.07115 0.00008 0.00034 0.00108 0.00142 2.07257 R74 2.70515 -0.00027 -0.00007 -0.00118 -0.00125 2.70391 R75 2.92259 -0.00061 -0.00035 -0.00186 -0.00221 2.92038 R76 2.93219 -0.00003 -0.00003 -0.00074 -0.00077 2.93142 R77 2.07014 -0.00008 0.00033 -0.00023 0.00010 2.07024 R78 2.73805 0.00056 -0.00018 0.00297 0.00279 2.74084 R79 2.60977 -0.00029 0.00030 -0.00201 -0.00171 2.60806 R80 2.91240 0.00021 0.00005 -0.00052 -0.00047 2.91193 R81 2.07460 -0.00025 0.00027 -0.00020 0.00006 2.07467 R82 2.69628 0.00048 -0.00017 0.00179 0.00162 2.69790 R83 2.90739 0.00085 0.00023 -0.00025 -0.00002 2.90737 R84 2.07173 -0.00008 0.00034 0.00041 0.00075 2.07247 R85 2.66263 0.00018 -0.00010 0.00009 -0.00001 2.66262 R86 2.07028 -0.00004 0.00029 0.00051 0.00080 2.07109 R87 1.84412 0.00048 -0.00012 0.00138 0.00126 1.84538 R88 1.83354 -0.00041 -0.00002 -0.00084 -0.00086 1.83268 R89 1.84725 -0.00004 -0.00006 -0.00021 -0.00027 1.84698 R90 2.52852 0.00105 0.00026 0.00169 0.00195 2.53047 R91 2.28704 -0.00006 0.00023 0.00038 0.00061 2.28765 R92 1.85825 0.00022 -0.00003 0.00072 0.00069 1.85894 A1 2.15362 -0.00126 -0.00004 -0.00130 -0.00138 2.15224 A2 2.10255 -0.00250 -0.00013 -0.00487 -0.00503 2.09753 A3 2.02554 0.00374 0.00022 0.00529 0.00548 2.03101 A4 1.92682 0.00060 -0.00002 0.00125 0.00124 1.92805 A5 1.88810 0.00001 0.00011 0.00585 0.00590 1.89400 A6 1.93084 -0.00180 -0.00010 -0.00718 -0.00728 1.92355 A7 1.88207 -0.00072 0.00035 -0.00509 -0.00472 1.87735 A8 1.96889 0.00002 0.00019 -0.00200 -0.00184 1.96706 A9 1.86366 0.00196 -0.00053 0.00783 0.00735 1.87101 A10 1.87990 0.00020 0.00002 0.00435 0.00433 1.88422 A11 1.90318 -0.00001 -0.00006 -0.00254 -0.00257 1.90061 A12 1.95940 -0.00021 -0.00027 0.00293 0.00264 1.96204 A13 1.90770 -0.00036 0.00022 -0.00615 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0.01150 0.01102 1.00729 D106 1.06861 0.00065 -0.00041 0.01453 0.01412 1.08273 D107 -3.13494 -0.00037 -0.00031 0.00729 0.00697 -3.12797 D108 -1.02444 -0.00033 -0.00035 0.00966 0.00930 -1.01514 D109 1.31390 0.00046 -0.00177 0.02324 0.02148 1.33538 D110 -0.84894 -0.00001 -0.00156 0.01961 0.01804 -0.83090 D111 -2.89845 0.00012 -0.00162 0.01945 0.01782 -2.88063 D112 2.06762 0.00238 0.00287 0.04790 0.05082 2.11845 D113 -2.14809 0.00263 0.00252 0.05178 0.05427 -2.09382 D114 -0.01954 0.00053 0.00235 0.03566 0.03799 0.01846 D115 3.10792 -0.00011 -0.00102 0.01034 0.00936 3.11727 D116 0.02415 0.00015 0.00113 -0.01017 -0.00907 0.01508 D117 -1.07168 0.00002 -0.00005 0.00028 0.00024 -1.07145 D118 1.03622 0.00000 0.00005 0.00003 0.00008 1.03631 D119 3.12344 -0.00001 0.00000 0.00011 0.00011 3.12354 D120 -2.88054 -0.00159 -0.00223 -0.00313 -0.00536 -2.88590 D121 1.33722 0.00037 -0.00189 0.00000 -0.00190 1.33532 D122 -0.79614 0.00069 -0.00170 0.00910 0.00742 -0.78873 D123 1.32472 -0.00178 -0.00214 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-0.46409 -0.00021 -0.00059 -0.00399 -0.00460 -0.46869 D142 -2.51746 0.00002 -0.00102 0.00035 -0.00067 -2.51814 D143 1.63329 0.00017 -0.00072 -0.00169 -0.00242 1.63088 D144 -2.58336 -0.00063 -0.00036 -0.00740 -0.00778 -2.59114 D145 1.64645 -0.00040 -0.00079 -0.00306 -0.00385 1.64260 D146 -0.48598 -0.00025 -0.00049 -0.00510 -0.00559 -0.49157 D147 -0.67386 0.00036 0.00120 0.00465 0.00584 -0.66802 D148 -2.77602 0.00036 0.00115 0.00594 0.00707 -2.76894 D149 1.43075 -0.00057 0.00021 0.01111 0.01131 1.44207 D150 -2.42656 0.00114 0.00271 0.02097 0.02369 -2.40287 D151 -0.29795 0.00048 0.00231 0.01979 0.02210 -0.27585 D152 1.71165 0.00173 0.00338 0.01598 0.01935 1.73100 D153 0.97081 0.00006 -0.00111 0.00349 0.00237 0.97319 D154 3.07191 -0.00028 -0.00097 -0.00344 -0.00440 3.06751 D155 -1.18834 -0.00020 -0.00135 -0.00426 -0.00560 -1.19395 D156 3.02060 0.00002 -0.00067 -0.00116 -0.00184 3.01876 D157 -1.16149 -0.00032 -0.00052 -0.00809 -0.00861 -1.17011 D158 0.86144 -0.00025 -0.00091 -0.00891 -0.00981 0.85163 D159 -1.17817 0.00039 -0.00073 0.00054 -0.00020 -1.17837 D160 0.92292 0.00006 -0.00058 -0.00639 -0.00697 0.91595 D161 2.94585 0.00013 -0.00096 -0.00721 -0.00817 2.93768 D162 1.14813 -0.00068 -0.00045 -0.00296 -0.00341 1.14472 D163 -3.01153 0.00015 -0.00014 -0.00148 -0.00162 -3.01315 D164 -0.95567 -0.00010 -0.00017 -0.00243 -0.00260 -0.95827 D165 -2.39265 -0.00149 0.00248 -0.01692 -0.01440 -2.40706 D166 -0.35321 0.00035 0.00241 -0.00285 -0.00044 -0.35365 D167 1.77238 0.00015 0.00243 -0.00628 -0.00387 1.76852 D168 1.80647 -0.00122 0.00248 -0.01438 -0.01189 1.79458 D169 -2.43727 0.00062 0.00240 -0.00032 0.00208 -2.43520 D170 -0.31168 0.00042 0.00242 -0.00374 -0.00135 -0.31303 D171 -0.26175 -0.00057 0.00296 -0.01226 -0.00927 -0.27101 D172 1.77770 0.00127 0.00289 0.00180 0.00469 1.78239 D173 -2.37989 0.00107 0.00290 -0.00162 0.00127 -2.37862 D174 1.70290 0.00090 -0.00395 0.06064 0.05669 1.75959 D175 -0.45230 0.00026 -0.00445 0.05659 0.05214 -0.40016 D176 -2.54705 0.00096 -0.00422 0.06161 0.05739 -2.48966 D177 2.69303 -0.00005 -0.00337 0.03332 0.02995 2.72298 D178 -1.48529 -0.00031 -0.00354 0.03290 0.02936 -1.45592 D179 0.62452 0.00054 -0.00257 0.02904 0.02647 0.65099 D180 -3.05464 -0.00058 -0.00180 -0.02329 -0.02522 -3.07985 D181 0.08650 0.00053 -0.00001 0.02547 0.02559 0.11209 D182 -1.10596 0.00004 -0.00042 0.01697 0.01655 -1.08941 D183 0.99897 0.00053 -0.00041 0.02203 0.02162 1.02058 D184 3.08623 0.00029 -0.00042 0.01981 0.01939 3.10562 D185 -2.63204 0.00111 -0.00008 0.01339 0.01331 -2.61872 D186 1.53341 -0.00042 -0.00079 0.01078 0.00999 1.54340 D187 -0.56369 0.00016 -0.00062 0.01451 0.01390 -0.54979 D188 1.62365 0.00100 -0.00059 0.01032 0.00973 1.63338 D189 -0.49409 -0.00054 -0.00130 0.00771 0.00641 -0.48768 D190 -2.59119 0.00005 -0.00112 0.01144 0.01032 -2.58087 D191 -0.56600 0.00107 0.00004 0.01708 0.01712 -0.54888 D192 -2.68374 -0.00047 -0.00067 0.01446 0.01379 -2.66995 D193 1.50235 0.00012 -0.00050 0.01820 0.01770 1.52005 D194 -0.60406 0.00041 0.00136 -0.00805 -0.00670 -0.61076 D195 -2.66326 0.00014 0.00087 -0.01230 -0.01143 -2.67469 D196 1.61258 -0.00025 0.00059 -0.01118 -0.01059 1.60200 D197 2.42270 0.00003 -0.00006 -0.00226 -0.00232 2.42038 D198 -0.73818 0.00020 0.00120 -0.00812 -0.00692 -0.74510 D199 -1.78354 -0.00004 0.00005 0.00255 0.00260 -1.78093 D200 1.33877 0.00012 0.00131 -0.00331 -0.00200 1.33677 D201 0.20122 0.00013 0.00032 0.00120 0.00152 0.20274 D202 -2.95966 0.00029 0.00159 -0.00466 -0.00308 -2.96274 D203 1.58484 -0.00024 -0.00004 0.00321 0.00317 1.58801 D204 -0.50678 -0.00008 -0.00027 0.00306 0.00280 -0.50398 D205 -2.61329 -0.00001 -0.00031 0.00341 0.00311 -2.61019 D206 -0.52680 0.00008 -0.00036 0.00718 0.00681 -0.51999 D207 -2.61842 0.00023 -0.00059 0.00703 0.00644 -2.61198 D208 1.55825 0.00030 -0.00063 0.00738 0.00675 1.56500 D209 -2.59850 -0.00040 -0.00016 0.00367 0.00351 -2.59498 D210 1.59307 -0.00024 -0.00038 0.00352 0.00314 1.59621 D211 -0.51344 -0.00017 -0.00042 0.00387 0.00345 -0.50999 D212 1.15764 -0.00028 -0.00043 0.00012 -0.00032 1.15733 D213 -0.97284 -0.00010 -0.00065 0.00265 0.00199 -0.97085 D214 -3.00059 -0.00025 -0.00045 0.00082 0.00037 -3.00023 D215 0.86744 -0.00049 0.00223 -0.02747 -0.02525 0.84219 D216 3.00284 -0.00041 0.00218 -0.02710 -0.02493 2.97791 D217 -1.23258 -0.00013 0.00215 -0.02698 -0.02482 -1.25739 D218 -0.51418 0.00026 0.00025 -0.00674 -0.00650 -0.52068 D219 1.52754 0.00004 0.00003 -0.00556 -0.00552 1.52202 D220 -2.72657 -0.00032 -0.00036 -0.00615 -0.00652 -2.73309 D221 1.57347 0.00034 0.00025 -0.00386 -0.00361 1.56986 D222 -2.66799 0.00012 0.00004 -0.00267 -0.00264 -2.67063 D223 -0.63893 -0.00024 -0.00036 -0.00327 -0.00363 -0.64256 D224 -2.62636 0.00041 0.00046 -0.00423 -0.00377 -2.63014 D225 -0.58465 0.00019 0.00025 -0.00305 -0.00280 -0.58744 D226 1.44442 -0.00017 -0.00014 -0.00364 -0.00379 1.44063 D227 1.45699 0.00063 -0.00352 0.06952 0.06600 1.52299 D228 -2.69448 0.00112 -0.00379 0.07006 0.06626 -2.62822 D229 -0.62881 0.00081 -0.00345 0.06837 0.06491 -0.56389 D230 -1.03925 0.00104 0.00095 -0.00150 -0.00056 -1.03981 D231 1.04775 -0.00002 0.00053 -0.00065 -0.00013 1.04762 D232 3.13948 -0.00004 0.00004 0.00051 0.00055 3.14003 D233 -3.07182 0.00100 0.00114 -0.00288 -0.00175 -3.07357 D234 -0.98482 -0.00007 0.00072 -0.00203 -0.00132 -0.98614 D235 1.10691 -0.00009 0.00022 -0.00087 -0.00064 1.10627 D236 1.17707 0.00118 0.00170 -0.00342 -0.00173 1.17534 D237 -3.01912 0.00011 0.00128 -0.00258 -0.00130 -3.02042 D238 -0.92739 0.00009 0.00079 -0.00141 -0.00062 -0.92800 D239 1.04539 -0.00018 -0.00046 -0.01072 -0.01118 1.03421 D240 -1.14903 -0.00038 -0.00093 -0.01065 -0.01158 -1.16061 D241 3.08275 -0.00023 -0.00060 -0.01115 -0.01176 3.07099 D242 -0.01425 0.00028 0.00118 -0.00561 -0.00443 -0.01868 D243 -3.13675 0.00013 -0.00007 0.00022 0.00014 -3.13661 Item Value Threshold Converged? Maximum Force 0.006927 0.000450 NO RMS Force 0.000902 0.000300 NO Maximum Displacement 0.533653 0.001800 NO RMS Displacement 0.112179 0.001200 NO Predicted change in Energy=-1.446546D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 18:16:01 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 -7.389387 0.641234 0.883885 2 6 0 -5.541504 -0.001982 -0.498789 3 6 0 -6.365097 0.444230 -1.708713 4 6 0 -7.818329 -0.013113 -1.488386 5 6 0 -8.260147 0.315757 -0.086129 6 1 0 -5.971237 -0.043154 -2.604221 7 1 0 -8.448410 0.528765 -2.209084 8 1 0 -9.316842 0.328331 0.161397 9 1 0 -5.674770 -1.074303 -0.319084 10 8 0 -6.031822 0.710052 0.686984 11 8 0 -4.215976 0.349798 -0.667616 12 8 0 -6.280694 1.837347 -1.934202 13 1 0 -6.452172 2.286502 -1.090488 14 8 0 -7.846282 -1.419426 -1.758711 15 1 0 -8.704919 -1.766040 -1.469498 16 6 0 -7.891202 1.051830 2.248631 17 8 0 -7.177859 0.778510 3.355909 18 8 0 -8.967332 1.596189 2.359224 19 6 0 -6.053178 -0.120004 3.389918 20 1 0 -5.138976 0.384643 3.075760 21 1 0 -5.973939 -0.421934 4.436300 22 1 0 -6.236675 -1.006483 2.772464 23 6 0 -2.234505 -1.046011 -0.778768 24 6 0 -0.873741 0.892958 -1.016667 25 6 0 -1.726634 1.698242 -0.015152 26 6 0 -2.481179 0.752950 0.944063 27 6 0 -3.226427 -0.322179 0.134341 28 1 0 -1.478356 -1.540394 -0.147089 29 1 0 -2.462846 2.268395 -0.589909 30 1 0 -1.748320 0.250514 1.588671 31 1 0 -3.706622 -1.037911 0.808991 32 1 0 -0.496268 1.535229 -1.816579 33 8 0 -1.591361 -0.128238 -1.664549 34 8 0 0.219672 0.372941 -0.262031 35 8 0 -0.931322 2.649127 0.668944 36 1 0 -0.209870 2.153155 1.090659 37 8 0 -3.348780 1.442605 1.819707 38 1 0 -4.136613 1.694810 1.306089 39 6 0 -2.900106 -2.150246 -1.593106 40 8 0 -2.208764 -2.455234 -2.696156 41 8 0 -3.920085 -2.709847 -1.243869 42 6 0 -2.763285 -3.514985 -3.500459 43 1 0 -2.802902 -4.445888 -2.928510 44 1 0 -3.771614 -3.252751 -3.830636 45 1 0 -2.089971 -3.611929 -4.352281 46 6 0 2.586456 0.561247 -0.656263 47 6 0 3.632158 -1.149642 0.583678 48 6 0 2.932321 -2.098720 -0.430674 49 6 0 1.453610 -1.710156 -0.589529 50 6 0 1.299390 -0.206208 -1.010712 51 1 0 3.364294 0.324100 -1.391265 52 1 0 2.971951 -3.114408 -0.015593 53 1 0 1.017111 -2.348320 -1.363612 54 1 0 1.095646 -0.128908 -2.080568 55 1 0 3.556956 -1.542713 1.600899 56 8 0 3.008992 0.132248 0.645390 57 8 0 4.979494 -1.006591 0.206683 58 8 0 3.526730 -2.059397 -1.714299 59 1 0 4.425431 -2.420380 -1.614574 60 8 0 0.766255 -1.999744 0.622878 61 1 0 0.668341 -1.160548 1.100748 62 6 0 2.346121 2.061812 -0.716154 63 8 0 2.656105 2.707330 0.417054 64 8 0 1.959070 2.596770 -1.733054 65 6 0 2.361064 4.124602 0.413024 66 1 0 2.948050 4.632904 -0.356185 67 1 0 1.295561 4.273587 0.223396 68 1 0 2.636425 4.475499 1.407689 69 6 0 7.307420 -1.470719 0.612416 70 6 0 7.386626 0.776108 -0.283447 71 6 0 6.548396 1.395692 0.865392 72 6 0 6.126063 0.340225 1.905624 73 6 0 5.967555 -1.038736 1.242024 74 1 0 7.891464 -2.004133 1.372176 75 1 0 5.643895 1.843700 0.433564 76 1 0 6.940703 0.268140 2.636329 77 1 0 5.668954 -1.773825 1.998090 78 1 0 6.744996 0.456040 -1.111724 79 8 0 8.126912 -0.367045 0.215358 80 8 0 8.307792 1.669702 -0.791079 81 1 0 8.757070 2.045620 -0.009765 82 8 0 7.315682 2.388092 1.547044 83 1 0 7.190922 3.230091 1.082270 84 8 0 4.981276 0.721348 2.633276 85 1 0 4.248642 0.858166 2.000982 86 6 0 7.123706 -2.432736 -0.583002 87 8 0 7.943231 -2.168788 -1.608579 88 8 0 6.337223 -3.352997 -0.589942 89 1 0 8.476512 -1.383062 -1.351821 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1280928 0.0230491 0.0214877 Leave Link 202 at Sat Mar 29 18:16:01 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7762.3137879534 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 18:16:01 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.05D-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= 715 715 715 715 715 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 18:16:04 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 18:16:04 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9-213031/Gau-37574.chk" B after Tr= 0.000912 0.002482 -0.016520 Rot= 1.000000 -0.000801 0.000191 -0.000001 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= -2856.87460261379 Leave Link 401 at Sat Mar 29 18:16:10 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= -2856.91248625051 DIIS: error= 3.75D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.91248625051 IErMin= 1 ErrMin= 3.75D-03 ErrMax= 3.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-02 BMatP= 3.19D-02 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.75D-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=3.49D-04 MaxDP=2.54D-02 OVMax= 3.42D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.48D-04 CP: 9.99D-01 E= -2856.97012037792 Delta-E= -0.057634127408 Rises=F Damp=F DIIS: error= 7.75D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97012037792 IErMin= 2 ErrMin= 7.75D-04 ErrMax= 7.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-04 BMatP= 3.19D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.75D-03 Coeff-Com: -0.407D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.404D-01 0.104D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=8.33D-05 MaxDP=1.13D-02 DE=-5.76D-02 OVMax= 1.08D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 8.00D-05 CP: 9.99D-01 1.07D+00 E= -2856.96938913694 Delta-E= 0.000731240978 Rises=F Damp=F DIIS: error= 1.81D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97012037792 IErMin= 2 ErrMin= 7.75D-04 ErrMax= 1.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-03 BMatP= 9.11D-04 IDIUse=3 WtCom= 1.90D-01 WtEn= 8.10D-01 Coeff-Com: -0.502D-01 0.676D+00 0.374D+00 Coeff-En: 0.000D+00 0.644D+00 0.356D+00 Coeff: -0.956D-02 0.650D+00 0.359D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=5.28D-05 MaxDP=9.95D-03 DE= 7.31D-04 OVMax= 8.36D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.12D-05 CP: 9.99D-01 1.08D+00 3.99D-01 E= -2856.97112134862 Delta-E= -0.001732211678 Rises=F Damp=F DIIS: error= 3.67D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97112134862 IErMin= 4 ErrMin= 3.67D-04 ErrMax= 3.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-05 BMatP= 9.11D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.67D-03 Coeff-Com: -0.208D-01 0.232D+00 0.195D+00 0.594D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.208D-01 0.231D+00 0.195D+00 0.595D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=1.73D-03 DE=-1.73D-03 OVMax= 2.11D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 9.45D-06 CP: 9.99D-01 1.09D+00 4.44D-01 7.01D-01 E= -2856.97116783270 Delta-E= -0.000046484078 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97116783270 IErMin= 5 ErrMin= 1.08D-04 ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 7.52D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: -0.582D-02 0.483D-01 0.705D-01 0.390D+00 0.497D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.191D+00 0.809D+00 Coeff: -0.581D-02 0.483D-01 0.704D-01 0.390D+00 0.497D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.83D-06 MaxDP=6.12D-04 DE=-4.65D-05 OVMax= 6.79D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97104448629 Delta-E= 0.000123346408 Rises=F Damp=F DIIS: error= 6.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97104448629 IErMin= 1 ErrMin= 6.45D-05 ErrMax= 6.45D-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= 0.206 Goal= None Shift= 0.000 RMSDP=4.83D-06 MaxDP=6.12D-04 DE= 1.23D-04 OVMax= 3.03D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 E= -2856.97105004686 Delta-E= -0.000005560569 Rises=F Damp=F DIIS: error= 2.87D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97105004686 IErMin= 2 ErrMin= 2.87D-05 ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-06 BMatP= 7.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D+00 0.762D+00 Coeff: 0.238D+00 0.762D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=3.63D-04 DE=-5.56D-06 OVMax= 4.32D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.90D-06 CP: 1.00D+00 1.00D+00 E= -2856.97104932135 Delta-E= 0.000000725508 Rises=F Damp=F DIIS: error= 4.55D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97105004686 IErMin= 2 ErrMin= 2.87D-05 ErrMax= 4.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-06 BMatP= 1.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.413D-02 0.556D+00 0.440D+00 Coeff: 0.413D-02 0.556D+00 0.440D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=2.51D-04 DE= 7.26D-07 OVMax= 2.88D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.52D-07 CP: 1.00D+00 1.01D+00 4.57D-01 E= -2856.97105129907 Delta-E= -0.000001977720 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97105129907 IErMin= 4 ErrMin= 1.19D-05 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-08 BMatP= 1.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-02 0.333D+00 0.281D+00 0.391D+00 Coeff: -0.480D-02 0.333D+00 0.281D+00 0.391D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.23D-07 MaxDP=4.73D-05 DE=-1.98D-06 OVMax= 4.36D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 1.01D+00 4.66D-01 4.78D-01 E= -2856.97105136870 Delta-E= -0.000000069635 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97105136870 IErMin= 5 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-09 BMatP= 8.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-02 0.152D+00 0.130D+00 0.216D+00 0.505D+00 Coeff: -0.286D-02 0.152D+00 0.130D+00 0.216D+00 0.505D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=6.62D-08 MaxDP=8.35D-06 DE=-6.96D-08 OVMax= 6.80D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.55D-08 CP: 1.00D+00 1.01D+00 4.64D-01 4.85D-01 7.53D-01 E= -2856.97105137000 Delta-E= -0.000000001295 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97105137000 IErMin= 6 ErrMin= 1.95D-07 ErrMax= 1.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 2.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.778D-03 0.310D-01 0.266D-01 0.539D-01 0.237D+00 0.653D+00 Coeff: -0.778D-03 0.310D-01 0.266D-01 0.539D-01 0.237D+00 0.653D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=2.26D-06 DE=-1.30D-09 OVMax= 4.49D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.59D-08 CP: 1.00D+00 1.01D+00 4.64D-01 4.93D-01 8.04D-01 CP: 8.31D-01 E= -2856.97105137015 Delta-E= -0.000000000149 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97105137015 IErMin= 7 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-11 BMatP= 1.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.971D-04-0.239D-03-0.230D-03 0.528D-02 0.717D-01 0.364D+00 Coeff-Com: 0.559D+00 Coeff: -0.971D-04-0.239D-03-0.230D-03 0.528D-02 0.717D-01 0.364D+00 Coeff: 0.559D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=9.51D-09 MaxDP=1.42D-06 DE=-1.49D-10 OVMax= 3.58D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.75D-09 CP: 1.00D+00 1.01D+00 4.65D-01 4.95D-01 8.17D-01 CP: 8.73D-01 6.29D-01 E= -2856.97105137010 Delta-E= 0.000000000047 Rises=F Damp=F DIIS: error= 5.96D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.97105137015 IErMin= 8 ErrMin= 5.96D-08 ErrMax= 5.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-12 BMatP= 3.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.638D-04-0.528D-02-0.457D-02-0.556D-02 0.624D-02 0.125D+00 Coeff-Com: 0.369D+00 0.516D+00 Coeff: 0.638D-04-0.528D-02-0.457D-02-0.556D-02 0.624D-02 0.125D+00 Coeff: 0.369D+00 0.516D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.76D-09 MaxDP=4.85D-07 DE= 4.73D-11 OVMax= 1.12D-06 SCF Done: E(RB3LYP) = -2856.97105137 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0086 KE= 2.832474525887D+03 PE=-2.221651018132D+04 EE= 8.764750816114D+03 Leave Link 502 at Sat Mar 29 18:19:29 2014, MaxMem= 1048576000 cpu: 1585.9 (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 18:19:29 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 18:19:29 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 18:20:24 2014, MaxMem= 1048576000 cpu: 437.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.62244348D+00-5.80262685D-01-5.39551852D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000652062 0.002335614 -0.000472445 2 6 0.000331534 0.000620665 -0.000841953 3 6 -0.000306251 -0.000169090 -0.000376823 4 6 0.000019359 0.000388905 0.000413556 5 6 -0.000429774 0.000104304 -0.000113100 6 1 -0.000089755 -0.000462118 0.000614538 7 1 0.000182927 0.000138494 0.000208902 8 1 0.000307388 -0.000137715 -0.000001436 9 1 0.000329151 0.000012508 -0.000081594 10 8 0.000827480 -0.001039801 0.000458749 11 8 -0.000728911 -0.000674961 0.000139316 12 8 0.000280844 -0.000271729 0.000428004 13 1 -0.000137510 0.000121245 0.000087598 14 8 0.000094535 -0.000360632 -0.000357388 15 1 -0.000005330 -0.000105485 0.000226045 16 6 -0.002896665 -0.004284423 0.001147374 17 8 0.001657359 0.001742363 -0.000642697 18 8 0.000352858 0.001611472 -0.000748471 19 6 -0.000883617 -0.000732642 -0.000049035 20 1 0.000469425 -0.000603808 -0.000454115 21 1 -0.000022912 -0.000189004 -0.000245758 22 1 0.000683555 0.000784734 0.000289842 23 6 0.000904687 -0.000717270 0.000226537 24 6 -0.000608021 -0.001131083 0.000455297 25 6 0.000112444 0.000414584 0.000165509 26 6 -0.000360637 -0.000815962 0.000607519 27 6 -0.000079965 0.000607987 0.000613295 28 1 -0.000360547 0.000299473 0.000071180 29 1 0.000369203 -0.000171351 0.000130816 30 1 -0.000219597 0.000062456 -0.000306765 31 1 -0.000042459 0.000040669 -0.000253288 32 1 0.000250454 0.000074569 0.000082354 33 8 -0.000044926 0.000009396 -0.000622875 34 8 0.002043399 0.001458465 -0.000104570 35 8 0.000448778 0.000354933 -0.000248585 36 1 0.000111515 -0.000181426 -0.000105180 37 8 0.000151596 0.000675234 -0.000409925 38 1 -0.000279162 0.000034893 -0.000052677 39 6 -0.002354704 0.001887116 -0.002014213 40 8 0.000390799 -0.000524721 0.000674899 41 8 0.000941065 -0.000321165 0.000677522 42 6 0.000039593 -0.000043965 0.000018027 43 1 -0.000018326 0.000166482 -0.000207097 44 1 0.000213194 -0.000059672 0.000087772 45 1 -0.000208447 -0.000022373 0.000232290 46 6 -0.001835140 -0.000215665 0.001779464 47 6 -0.000116003 -0.000413756 0.001190599 48 6 0.000248098 -0.000326755 -0.000367413 49 6 -0.000164512 -0.000324131 -0.001054440 50 6 -0.000126623 -0.000668379 0.000609882 51 1 -0.001040186 0.000370476 -0.000571191 52 1 -0.000086884 0.000248377 0.000218029 53 1 0.000184186 0.000413381 -0.000116107 54 1 0.000321556 0.000178715 0.000154281 55 1 -0.000115484 -0.000193168 -0.000295614 56 8 -0.000332313 0.000182538 -0.001096915 57 8 0.000517297 -0.000877316 -0.000793120 58 8 0.000068310 0.000000552 0.000789435 59 1 0.000823219 0.000223095 -0.000369845 60 8 0.001017945 0.000043017 0.001029494 61 1 -0.000824576 0.000342846 -0.000269443 62 6 0.005213661 0.001108422 -0.002371591 63 8 -0.002450021 -0.000665134 0.000928955 64 8 -0.002265224 -0.000675003 0.001295151 65 6 0.000183753 0.000014905 -0.000236903 66 1 -0.000351616 -0.000236918 0.000080053 67 1 0.000118678 0.000099856 0.000260634 68 1 -0.000176367 -0.000031293 -0.000285354 69 6 0.000122296 0.000027029 -0.000652282 70 6 0.000554043 0.000938012 -0.000226811 71 6 -0.000803915 -0.000210979 0.000472722 72 6 0.000404927 0.000150241 0.000031046 73 6 -0.000406900 -0.000131883 0.000319359 74 1 -0.000437834 0.000093268 -0.000329313 75 1 0.000568867 -0.000206760 -0.000281610 76 1 -0.000138979 0.000189578 -0.000340648 77 1 0.000332967 0.000053160 -0.000123073 78 1 0.000027873 0.000019915 0.000163048 79 8 -0.000169700 0.000478021 0.000854362 80 8 -0.000078312 -0.000991146 -0.000203304 81 1 -0.000630956 0.000461885 0.000238037 82 8 0.001512978 0.000294191 -0.001006213 83 1 -0.000723971 0.000042437 0.000955227 84 8 -0.000602618 -0.000315178 0.000468981 85 1 -0.000006288 0.000702238 0.000078796 86 6 0.000408793 -0.000739282 -0.000217221 87 8 -0.000615563 -0.000389680 -0.000576268 88 8 -0.000102957 0.000537718 -0.000088481 89 1 -0.000114193 -0.000527613 0.000608654 ------------------------------------------------------------------- Cartesian Forces: Max 0.005213661 RMS 0.000793324 Leave Link 716 at Sat Mar 29 18:20:24 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 0.002942824 RMS 0.000590978 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 = .59098D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -9.09D-04 DEPred=-1.45D-03 R= 6.28D-01 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 2.0182D+00 1.0835D+00 Trust test= 6.28D-01 RLast= 3.61D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00273 0.00326 0.00388 0.00473 0.00503 Eigenvalues --- 0.00516 0.00534 0.00551 0.00608 0.00644 Eigenvalues --- 0.00940 0.00961 0.01016 0.01070 0.01103 Eigenvalues --- 0.01234 0.01266 0.01276 0.01310 0.01327 Eigenvalues --- 0.01342 0.01395 0.01402 0.01423 0.01445 Eigenvalues --- 0.01459 0.01502 0.01510 0.01519 0.01539 Eigenvalues --- 0.01574 0.01586 0.01603 0.01617 0.01705 Eigenvalues --- 0.01802 0.01875 0.02136 0.02155 0.02208 Eigenvalues --- 0.02230 0.02289 0.02392 0.02946 0.02955 Eigenvalues --- 0.03133 0.03212 0.03265 0.03721 0.03875 Eigenvalues --- 0.04342 0.04357 0.04372 0.04491 0.04590 Eigenvalues --- 0.04612 0.04622 0.04812 0.04843 0.04857 Eigenvalues --- 0.04898 0.04966 0.04977 0.05030 0.05033 Eigenvalues --- 0.05193 0.05248 0.05274 0.05483 0.05597 Eigenvalues --- 0.05681 0.05746 0.05910 0.05953 0.06140 Eigenvalues --- 0.06335 0.06440 0.06529 0.06562 0.06700 Eigenvalues --- 0.06775 0.06883 0.06893 0.06973 0.07050 Eigenvalues --- 0.07111 0.07165 0.07196 0.07431 0.07495 Eigenvalues --- 0.08040 0.08232 0.08344 0.08897 0.09241 Eigenvalues --- 0.09305 0.09445 0.09683 0.10110 0.10239 Eigenvalues --- 0.10307 0.10551 0.10696 0.10746 0.10795 Eigenvalues --- 0.10922 0.11172 0.11482 0.11854 0.12585 Eigenvalues --- 0.13148 0.14593 0.14828 0.15039 0.15803 Eigenvalues --- 0.15892 0.15937 0.15972 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16008 0.16020 0.16044 0.16231 0.16416 Eigenvalues --- 0.16668 0.16840 0.17029 0.17183 0.17676 Eigenvalues --- 0.18576 0.18815 0.19259 0.19388 0.19590 Eigenvalues --- 0.19663 0.19893 0.20127 0.20287 0.20466 Eigenvalues --- 0.21221 0.21755 0.22208 0.23370 0.23884 Eigenvalues --- 0.24505 0.24886 0.24972 0.24989 0.24994 Eigenvalues --- 0.24999 0.25000 0.25000 0.25124 0.25253 Eigenvalues --- 0.25413 0.25794 0.26105 0.26282 0.26668 Eigenvalues --- 0.26759 0.27237 0.27441 0.27582 0.27678 Eigenvalues --- 0.27713 0.27896 0.28030 0.28373 0.28661 Eigenvalues --- 0.29936 0.30267 0.30406 0.30520 0.30612 Eigenvalues --- 0.30682 0.30736 0.30767 0.30820 0.30835 Eigenvalues --- 0.30866 0.30885 0.30996 0.31032 0.31103 Eigenvalues --- 0.31132 0.31143 0.31159 0.31260 0.31395 Eigenvalues --- 0.31504 0.31594 0.31682 0.31774 0.31793 Eigenvalues --- 0.31916 0.31938 0.31943 0.31946 0.32024 Eigenvalues --- 0.32324 0.33373 0.33539 0.33711 0.35914 Eigenvalues --- 0.37845 0.38187 0.38677 0.39836 0.40576 Eigenvalues --- 0.40632 0.40778 0.40870 0.41210 0.41661 Eigenvalues --- 0.41897 0.42117 0.42276 0.42377 0.42680 Eigenvalues --- 0.42840 0.43251 0.43574 0.43718 0.44041 Eigenvalues --- 0.44300 0.44545 0.44607 0.44903 0.46135 Eigenvalues --- 0.46726 0.51662 0.51986 0.52719 0.53023 Eigenvalues --- 0.53192 0.53247 0.53376 0.53555 0.53782 Eigenvalues --- 0.53897 0.53993 0.54007 0.54037 0.54159 Eigenvalues --- 0.54386 0.74246 0.89536 0.89749 0.90261 Eigenvalues --- 0.91391 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.97909110D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 9.09D-04 SmlDif= 1.00D-05 RMS Error= 0.2422159498D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.79786 0.20214 Iteration 1 RMS(Cart)= 0.16416483 RMS(Int)= 0.00579752 Iteration 2 RMS(Cart)= 0.02078146 RMS(Int)= 0.00036185 Iteration 3 RMS(Cart)= 0.00045340 RMS(Int)= 0.00032895 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00032895 ITry= 1 IFail=0 DXMaxC= 1.29D+00 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53891 -0.00010 0.00004 -0.00115 -0.00109 2.53782 R2 2.59553 -0.00025 -0.00074 0.00233 0.00160 2.59713 R3 2.85526 -0.00087 -0.00073 0.00098 0.00025 2.85552 R4 2.89154 -0.00072 -0.00063 0.00287 0.00221 2.89376 R5 2.07003 -0.00006 -0.00017 0.00121 0.00104 2.07107 R6 2.77311 -0.00113 -0.00111 0.00667 0.00555 2.77866 R7 2.61116 -0.00128 -0.00009 -0.00473 -0.00481 2.60635 R8 2.90894 -0.00020 0.00018 0.00064 0.00083 2.90977 R9 2.06543 -0.00033 -0.00024 0.00035 0.00011 2.06554 R10 2.67164 -0.00023 -0.00002 -0.00065 -0.00067 2.67097 R11 2.84696 -0.00014 0.00026 -0.00127 -0.00100 2.84596 R12 2.07873 -0.00018 0.00005 -0.00086 -0.00081 2.07792 R13 2.70671 0.00049 -0.00008 0.00122 0.00114 2.70785 R14 2.05106 -0.00030 -0.00017 0.00025 0.00008 2.05113 R15 2.72140 -0.00085 0.00018 -0.00234 -0.00217 2.71923 R16 1.83508 0.00016 0.00004 0.00012 0.00016 1.83524 R17 1.83317 0.00011 0.00004 0.00005 0.00009 1.83326 R18 2.54210 -0.00009 -0.00089 0.00328 0.00239 2.54449 R19 2.28853 0.00034 0.00013 -0.00045 -0.00033 2.28820 R20 2.72107 0.00064 -0.00025 0.00383 0.00358 2.72465 R21 2.06069 0.00025 0.00041 -0.00021 0.00020 2.06089 R22 2.06349 -0.00018 -0.00024 0.00061 0.00038 2.06386 R23 2.07075 -0.00091 -0.00001 -0.00195 -0.00197 2.06879 R24 2.89172 -0.00027 0.00012 -0.00203 -0.00193 2.88979 R25 2.08316 -0.00034 -0.00035 0.00135 0.00100 2.08415 R26 2.69943 0.00002 0.00014 -0.00148 -0.00132 2.69811 R27 2.88176 -0.00006 -0.00024 0.00109 0.00085 2.88260 R28 2.91468 -0.00046 -0.00041 0.00041 0.00003 2.91471 R29 2.06565 0.00007 -0.00009 0.00086 0.00077 2.06642 R30 2.65745 0.00030 0.00059 -0.00500 -0.00438 2.65307 R31 2.69605 0.00001 -0.00007 0.00002 -0.00005 2.69600 R32 2.91717 0.00002 0.00012 0.00038 0.00048 2.91765 R33 2.06787 -0.00041 -0.00008 -0.00078 -0.00086 2.06701 R34 2.67561 0.00026 -0.00042 0.00301 0.00260 2.67821 R35 2.90732 -0.00002 -0.00008 0.00113 0.00102 2.90834 R36 2.07444 -0.00036 -0.00024 0.00070 0.00046 2.07490 R37 2.66921 0.00014 0.00009 -0.00005 0.00004 2.66925 R38 2.06837 -0.00016 -0.00008 -0.00019 -0.00027 2.06810 R39 2.71341 -0.00153 -0.00076 0.00331 0.00255 2.71596 R40 1.83637 0.00013 -0.00005 0.00074 0.00069 1.83706 R41 1.84003 0.00026 -0.00008 0.00106 0.00098 1.84100 R42 2.52665 -0.00035 0.00002 -0.00128 -0.00126 2.52539 R43 2.29544 -0.00045 -0.00008 -0.00004 -0.00012 2.29532 R44 2.72374 -0.00011 -0.00003 0.00043 0.00040 2.72414 R45 2.06601 -0.00025 -0.00015 0.00003 -0.00012 2.06589 R46 2.06535 -0.00024 -0.00016 0.00007 -0.00009 2.06527 R47 2.06002 -0.00031 -0.00019 0.00002 -0.00016 2.05985 R48 2.90991 -0.00256 -0.00173 0.00580 0.00400 2.91391 R49 2.07138 -0.00043 0.00001 -0.00195 -0.00194 2.06944 R50 2.71021 -0.00061 0.00035 -0.00154 -0.00115 2.70906 R51 2.87402 -0.00040 -0.00019 -0.00069 -0.00087 2.87315 R52 2.93938 -0.00064 -0.00020 -0.00141 -0.00157 2.93781 R53 2.06569 -0.00020 0.00001 -0.00061 -0.00060 2.06509 R54 2.69601 0.00070 -0.00037 0.00436 0.00404 2.70005 R55 2.65767 -0.00021 -0.00014 -0.00071 -0.00086 2.65682 R56 2.90478 0.00022 0.00026 -0.00259 -0.00232 2.90245 R57 2.07482 -0.00015 -0.00017 0.00068 0.00051 2.07532 R58 2.67419 0.00000 0.00038 -0.00270 -0.00232 2.67187 R59 2.96575 -0.00032 0.00166 -0.01223 -0.01066 2.95509 R60 2.06749 -0.00023 -0.00039 0.00181 0.00142 2.06891 R61 2.68996 0.00048 -0.00047 0.00384 0.00336 2.69332 R62 2.06325 -0.00020 -0.00018 0.00019 0.00001 2.06326 R63 2.70517 -0.00055 0.00003 -0.00153 -0.00150 2.70367 R64 1.83986 0.00064 -0.00001 0.00127 0.00126 1.84112 R65 1.83430 0.00025 0.00019 -0.00074 -0.00055 1.83375 R66 2.53318 -0.00039 0.00030 -0.00440 -0.00410 2.52908 R67 2.29123 -0.00066 -0.00041 0.00225 0.00185 2.29307 R68 2.73569 -0.00010 -0.00060 0.00456 0.00396 2.73964 R69 2.06543 -0.00035 -0.00013 -0.00035 -0.00048 2.06495 R70 2.06444 -0.00015 0.00006 -0.00097 -0.00091 2.06352 R71 2.05998 -0.00032 -0.00021 0.00018 -0.00003 2.05995 R72 2.91426 -0.00049 -0.00047 0.00253 0.00204 2.91630 R73 2.07257 -0.00051 -0.00029 0.00036 0.00007 2.07264 R74 2.70391 0.00046 0.00025 -0.00135 -0.00111 2.70280 R75 2.92038 0.00096 0.00045 0.00007 0.00052 2.92089 R76 2.93142 -0.00011 0.00016 -0.00203 -0.00186 2.92956 R77 2.07024 -0.00014 -0.00002 -0.00035 -0.00037 2.06987 R78 2.74084 0.00030 -0.00056 0.00535 0.00479 2.74563 R79 2.60806 -0.00082 0.00035 -0.00511 -0.00477 2.60329 R80 2.91193 -0.00005 0.00010 0.00020 0.00030 2.91223 R81 2.07467 -0.00044 -0.00001 -0.00104 -0.00105 2.07361 R82 2.69790 0.00063 -0.00033 0.00371 0.00338 2.70128 R83 2.90737 0.00073 0.00000 0.00172 0.00173 2.90909 R84 2.07247 -0.00034 -0.00015 -0.00007 -0.00022 2.07225 R85 2.66262 0.00088 0.00000 0.00072 0.00072 2.66334 R86 2.07109 -0.00021 -0.00016 0.00050 0.00034 2.07142 R87 1.84538 0.00008 -0.00025 0.00173 0.00147 1.84685 R88 1.83268 -0.00032 0.00017 -0.00154 -0.00137 1.83131 R89 1.84698 0.00005 0.00005 -0.00001 0.00005 1.84702 R90 2.53047 -0.00065 -0.00039 0.00084 0.00045 2.53091 R91 2.28765 -0.00034 -0.00012 0.00045 0.00033 2.28798 R92 1.85894 -0.00032 -0.00014 0.00091 0.00077 1.85970 A1 2.15224 0.00042 0.00028 0.00186 0.00208 2.15432 A2 2.09753 0.00111 0.00102 0.00311 0.00417 2.10170 A3 2.03101 -0.00150 -0.00111 -0.00522 -0.00629 2.02472 A4 1.92805 -0.00002 -0.00025 0.00209 0.00186 1.92991 A5 1.89400 0.00025 -0.00119 0.00725 0.00595 1.89995 A6 1.92355 0.00097 0.00147 0.00036 0.00188 1.92543 A7 1.87735 -0.00007 0.00095 -0.00690 -0.00593 1.87142 A8 1.96706 -0.00012 0.00037 -0.00008 0.00026 1.96732 A9 1.87101 -0.00105 -0.00148 -0.00271 -0.00417 1.86684 A10 1.88422 0.00028 -0.00087 0.00546 0.00452 1.88874 A11 1.90061 -0.00023 0.00052 -0.00588 -0.00533 1.89528 A12 1.96204 -0.00034 -0.00053 0.00085 0.00029 1.96233 A13 1.90179 0.00010 0.00120 -0.00548 -0.00426 1.89752 A14 1.95191 -0.00015 -0.00061 0.00442 0.00382 1.95573 A15 1.86211 0.00036 0.00041 -0.00005 0.00036 1.86247 A16 1.92328 -0.00009 -0.00047 0.00238 0.00187 1.92515 A17 1.87614 0.00003 -0.00011 0.00233 0.00222 1.87835 A18 1.85784 -0.00009 0.00030 -0.00275 -0.00243 1.85541 A19 1.91166 -0.00008 0.00000 -0.00094 -0.00092 1.91074 A20 1.96522 0.00013 0.00013 -0.00032 -0.00019 1.96502 A21 1.92712 0.00010 0.00014 -0.00056 -0.00042 1.92670 A22 2.13509 -0.00044 -0.00064 0.00017 -0.00054 2.13455 A23 2.05277 0.00018 0.00014 -0.00027 -0.00011 2.05266 A24 2.09476 0.00026 0.00052 0.00029 0.00083 2.09559 A25 2.00620 -0.00006 -0.00089 0.00806 0.00704 2.01324 A26 2.06273 -0.00208 -0.00124 -0.00207 -0.00330 2.05943 A27 1.88247 0.00009 -0.00084 0.00624 0.00540 1.88787 A28 1.88791 0.00005 -0.00022 0.00249 0.00227 1.89018 A29 2.10848 -0.00294 -0.00322 -0.00158 -0.00527 2.10321 A30 2.09412 0.00080 0.00151 -0.00154 -0.00050 2.09362 A31 2.07987 0.00222 0.00179 0.00504 0.00637 2.08624 A32 2.16567 -0.00156 -0.00110 -0.00734 -0.00844 2.15724 A33 1.93824 0.00087 0.00168 -0.00704 -0.00535 1.93289 A34 1.82539 0.00018 -0.00028 0.00494 0.00465 1.83004 A35 1.93982 0.00022 -0.00070 0.00419 0.00349 1.94330 A36 1.92111 -0.00004 0.00026 -0.00040 -0.00013 1.92098 A37 1.93097 -0.00097 -0.00096 0.00021 -0.00074 1.93022 A38 1.90543 -0.00021 0.00003 -0.00166 -0.00164 1.90379 A39 1.89109 -0.00014 -0.00002 -0.00065 -0.00066 1.89043 A40 1.93687 0.00025 0.00008 0.00271 0.00272 1.93959 A41 1.95869 -0.00087 0.00126 -0.01621 -0.01492 1.94377 A42 1.91201 -0.00006 -0.00033 0.00387 0.00352 1.91554 A43 1.85526 0.00056 -0.00066 0.00772 0.00702 1.86229 A44 1.90774 0.00027 -0.00039 0.00309 0.00271 1.91045 A45 1.93837 -0.00030 -0.00119 0.00169 0.00050 1.93887 A46 1.97808 0.00016 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0.00172 0.02333 -0.09288 -0.06981 3.09677 D138 1.56800 0.00010 0.00105 0.01022 0.01131 1.57930 D139 -0.48145 0.00019 0.00025 0.01408 0.01431 -0.46714 D140 -2.61562 0.00034 0.00061 0.01194 0.01253 -2.60309 D141 -0.46869 0.00010 0.00093 0.01075 0.01171 -0.45698 D142 -2.51814 0.00019 0.00014 0.01460 0.01471 -2.50342 D143 1.63088 0.00034 0.00049 0.01247 0.01293 1.64381 D144 -2.59114 -0.00030 0.00157 0.00700 0.00863 -2.58251 D145 1.64260 -0.00021 0.00078 0.01085 0.01164 1.65423 D146 -0.49157 -0.00006 0.00113 0.00872 0.00986 -0.48171 D147 -0.66802 0.00040 -0.00118 -0.01068 -0.01172 -0.67974 D148 -2.76894 0.00025 -0.00143 -0.00728 -0.00861 -2.77756 D149 1.44207 -0.00125 -0.00229 -0.01043 -0.01264 1.42942 D150 -2.40287 0.00036 -0.00479 0.02972 0.02486 -2.37801 D151 -0.27585 -0.00033 -0.00447 0.02311 0.01864 -0.25721 D152 1.73100 0.00084 -0.00391 0.02598 0.02214 1.75314 D153 0.97319 -0.00010 -0.00048 0.01698 0.01635 0.98954 D154 3.06751 -0.00007 0.00089 0.00809 0.00885 3.07635 D155 -1.19395 0.00026 0.00113 0.01492 0.01596 -1.17798 D156 3.01876 -0.00024 0.00037 0.01095 0.01126 3.03002 D157 -1.17011 -0.00021 0.00174 0.00206 0.00376 -1.16634 D158 0.85163 0.00012 0.00198 0.00889 0.01088 0.86251 D159 -1.17837 0.00029 0.00004 0.01788 0.01787 -1.16050 D160 0.91595 0.00032 0.00141 0.00899 0.01037 0.92632 D161 2.93768 0.00065 0.00165 0.01583 0.01749 2.95517 D162 1.14472 -0.00029 0.00069 -0.01789 -0.01716 1.12757 D163 -3.01315 -0.00046 0.00033 -0.02005 -0.01976 -3.03291 D164 -0.95827 0.00001 0.00053 -0.01561 -0.01509 -0.97336 D165 -2.40706 0.00127 0.00291 -0.05063 -0.04773 -2.45479 D166 -0.35365 -0.00019 0.00009 -0.04573 -0.04569 -0.39935 D167 1.76852 0.00005 0.00078 -0.04555 -0.04483 1.72369 D168 1.79458 0.00112 0.00240 -0.04795 -0.04553 1.74905 D169 -2.43520 -0.00035 -0.00042 -0.04304 -0.04350 -2.47869 D170 -0.31303 -0.00010 0.00027 -0.04287 -0.04263 -0.35566 D171 -0.27101 0.00085 0.00187 -0.05178 -0.04992 -0.32094 D172 1.78239 -0.00061 -0.00095 -0.04688 -0.04789 1.73450 D173 -2.37862 -0.00037 -0.00026 -0.04671 -0.04702 -2.42565 D174 1.75959 0.00030 -0.01146 0.13395 0.12237 1.88196 D175 -0.40016 0.00070 -0.01054 0.13688 0.12648 -0.27368 D176 -2.48966 0.00058 -0.01160 0.14006 0.12843 -2.36123 D177 2.72298 -0.00103 -0.00605 0.03051 0.02449 2.74747 D178 -1.45592 -0.00072 -0.00594 0.03441 0.02844 -1.42748 D179 0.65099 -0.00011 -0.00535 0.03359 0.02823 0.67923 D180 -3.07985 0.00181 0.00510 0.09425 0.09998 -2.97987 D181 0.11209 -0.00117 -0.00517 -0.06366 -0.06946 0.04262 D182 -1.08941 0.00033 -0.00334 0.03984 0.03649 -1.05292 D183 1.02058 0.00029 -0.00437 0.04625 0.04188 1.06247 D184 3.10562 0.00015 -0.00392 0.04237 0.03845 -3.13911 D185 -2.61872 0.00071 -0.00269 0.03818 0.03547 -2.58325 D186 1.54340 -0.00015 -0.00202 0.02836 0.02633 1.56973 D187 -0.54979 -0.00006 -0.00281 0.03296 0.03015 -0.51965 D188 1.63338 0.00098 -0.00197 0.03347 0.03150 1.66488 D189 -0.48768 0.00013 -0.00130 0.02365 0.02236 -0.46533 D190 -2.58087 0.00022 -0.00209 0.02825 0.02617 -2.55470 D191 -0.54888 0.00016 -0.00346 0.03739 0.03393 -0.51496 D192 -2.66995 -0.00070 -0.00279 0.02757 0.02478 -2.64517 D193 1.52005 -0.00061 -0.00358 0.03217 0.02860 1.54865 D194 -0.61076 0.00004 0.00135 -0.02270 -0.02137 -0.63213 D195 -2.67469 0.00016 0.00231 -0.02672 -0.02442 -2.69910 D196 1.60200 -0.00056 0.00214 -0.02571 -0.02358 1.57841 D197 2.42038 0.00028 0.00047 0.02761 0.02805 2.44843 D198 -0.74510 0.00052 0.00140 0.02795 0.02932 -0.71578 D199 -1.78093 -0.00025 -0.00053 0.02836 0.02783 -1.75310 D200 1.33677 -0.00001 0.00040 0.02870 0.02910 1.36587 D201 0.20274 0.00038 -0.00031 0.02963 0.02935 0.23209 D202 -2.96274 0.00062 0.00062 0.02997 0.03062 -2.93212 D203 1.58801 -0.00013 -0.00064 -0.00889 -0.00953 1.57848 D204 -0.50398 -0.00005 -0.00057 -0.01005 -0.01062 -0.51460 D205 -2.61019 -0.00003 -0.00063 -0.00892 -0.00955 -2.61974 D206 -0.51999 0.00002 -0.00138 0.00029 -0.00108 -0.52106 D207 -2.61198 0.00011 -0.00130 -0.00087 -0.00216 -2.61414 D208 1.56500 0.00013 -0.00136 0.00026 -0.00109 1.56391 D209 -2.59498 -0.00021 -0.00071 -0.00604 -0.00675 -2.60173 D210 1.59621 -0.00012 -0.00064 -0.00720 -0.00783 1.58838 D211 -0.50999 -0.00010 -0.00070 -0.00606 -0.00676 -0.51676 D212 1.15733 0.00000 0.00006 0.01043 0.01047 1.16780 D213 -0.97085 -0.00002 -0.00040 0.01655 0.01612 -0.95473 D214 -3.00023 -0.00002 -0.00007 0.01183 0.01174 -2.98848 D215 0.84219 -0.00044 0.00510 -0.07831 -0.07320 0.76899 D216 2.97791 -0.00042 0.00504 -0.07658 -0.07155 2.90637 D217 -1.25739 -0.00053 0.00502 -0.07637 -0.07136 -1.32875 D218 -0.52068 0.00041 0.00131 0.00208 0.00341 -0.51727 D219 1.52202 0.00010 0.00112 0.00026 0.00138 1.52340 D220 -2.73309 -0.00009 0.00132 -0.00309 -0.00176 -2.73485 D221 1.56986 0.00025 0.00073 0.00546 0.00619 1.57605 D222 -2.67063 -0.00007 0.00053 0.00363 0.00416 -2.66647 D223 -0.64256 -0.00025 0.00073 0.00028 0.00102 -0.64153 D224 -2.63014 0.00048 0.00076 0.00709 0.00786 -2.62228 D225 -0.58744 0.00016 0.00057 0.00526 0.00583 -0.58161 D226 1.44063 -0.00002 0.00077 0.00191 0.00269 1.44332 D227 1.52299 0.00055 -0.01334 0.14155 0.12821 1.65120 D228 -2.62822 0.00066 -0.01339 0.14181 0.12841 -2.49981 D229 -0.56389 0.00077 -0.01312 0.14197 0.12885 -0.43504 D230 -1.03981 0.00057 0.00011 -0.01469 -0.01459 -1.05440 D231 1.04762 -0.00023 0.00003 -0.01372 -0.01371 1.03391 D232 3.14003 -0.00026 -0.00011 -0.01507 -0.01521 3.12482 D233 -3.07357 0.00067 0.00035 -0.01426 -0.01390 -3.08747 D234 -0.98614 -0.00012 0.00027 -0.01329 -0.01302 -0.99916 D235 1.10627 -0.00016 0.00013 -0.01464 -0.01452 1.09175 D236 1.17534 0.00061 0.00035 -0.01353 -0.01318 1.16216 D237 -3.02042 -0.00019 0.00026 -0.01257 -0.01229 -3.03271 D238 -0.92800 -0.00022 0.00012 -0.01392 -0.01380 -0.94180 D239 1.03421 -0.00030 0.00226 -0.01517 -0.01292 1.02130 D240 -1.16061 -0.00048 0.00234 -0.02147 -0.01912 -1.17973 D241 3.07099 -0.00040 0.00238 -0.01894 -0.01656 3.05443 D242 -0.01868 0.00054 0.00090 0.00955 0.01044 -0.00824 D243 -3.13661 0.00031 -0.00003 0.00925 0.00922 -3.12738 Item Value Threshold Converged? Maximum Force 0.002943 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 1.288267 0.001800 NO RMS Displacement 0.172829 0.001200 NO Predicted change in Energy=-1.482794D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 18:20:24 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 -7.331108 0.719234 0.865587 2 6 0 -5.503717 -0.027741 -0.507002 3 6 0 -6.364304 0.307777 -1.728367 4 6 0 -7.810790 -0.129553 -1.432808 5 6 0 -8.223202 0.324264 -0.057286 6 1 0 -5.993108 -0.262798 -2.583578 7 1 0 -8.460983 0.340997 -2.184421 8 1 0 -9.274627 0.366979 0.208807 9 1 0 -5.611530 -1.084824 -0.238506 10 8 0 -5.976267 0.762990 0.639092 11 8 0 -4.191784 0.333658 -0.731654 12 8 0 -6.285070 1.673060 -2.085393 13 1 0 -6.449147 2.204283 -1.289123 14 8 0 -7.836584 -1.555407 -1.572713 15 1 0 -8.672225 -1.882558 -1.204187 16 6 0 -7.796324 1.242864 2.204517 17 8 0 -7.052652 1.048932 3.310124 18 8 0 -8.837015 1.856568 2.285272 19 6 0 -6.004477 0.063347 3.403949 20 1 0 -5.050148 0.482603 3.083259 21 1 0 -5.961280 -0.199462 4.463127 22 1 0 -6.246434 -0.832198 2.822620 23 6 0 -2.193170 -1.017482 -0.783219 24 6 0 -0.844996 0.906611 -1.134772 25 6 0 -1.690522 1.768666 -0.175115 26 6 0 -2.444262 0.882378 0.839852 27 6 0 -3.177122 -0.252910 0.103207 28 1 0 -1.430553 -1.480702 -0.134991 29 1 0 -2.424759 2.314815 -0.774320 30 1 0 -1.708315 0.428630 1.516666 31 1 0 -3.638008 -0.937344 0.822117 32 1 0 -0.464921 1.503487 -1.968457 33 8 0 -1.563173 -0.146596 -1.723016 34 8 0 0.238797 0.414642 -0.348178 35 8 0 -0.881976 2.747780 0.454308 36 1 0 -0.139060 2.271493 0.862065 37 8 0 -3.316409 1.626542 1.664925 38 1 0 -4.121453 1.813163 1.149001 39 6 0 -2.884478 -2.154817 -1.528492 40 8 0 -2.213595 -2.531529 -2.621154 41 8 0 -3.882679 -2.702581 -1.105557 42 6 0 -2.778048 -3.646967 -3.338976 43 1 0 -2.800756 -4.536430 -2.703777 44 1 0 -3.794322 -3.412330 -3.665387 45 1 0 -2.121467 -3.799312 -4.195628 46 6 0 2.620638 0.600414 -0.643800 47 6 0 3.649085 -1.175231 0.525539 48 6 0 2.940306 -2.083761 -0.518038 49 6 0 1.469028 -1.668160 -0.665150 50 6 0 1.346125 -0.160437 -1.061425 51 1 0 3.403261 0.420110 -1.388271 52 1 0 2.964493 -3.110645 -0.129453 53 1 0 1.017496 -2.280375 -1.452516 54 1 0 1.186798 -0.065424 -2.137378 55 1 0 3.573644 -1.606669 1.526727 56 8 0 3.034463 0.109710 0.638033 57 8 0 4.995200 -1.032300 0.145835 58 8 0 3.540569 -2.013545 -1.796255 59 1 0 4.440718 -2.374563 -1.703451 60 8 0 0.781475 -1.965845 0.547275 61 1 0 0.599976 -1.119591 0.986071 62 6 0 2.343966 2.095331 -0.626235 63 8 0 2.347582 2.637712 0.597260 64 8 0 2.028623 2.674941 -1.644594 65 6 0 1.882048 4.009163 0.662064 66 1 0 2.514606 4.654191 0.047364 67 1 0 0.847988 4.055344 0.314238 68 1 0 1.954703 4.283313 1.714602 69 6 0 7.325134 -1.519690 0.485249 70 6 0 7.425656 0.797814 -0.205894 71 6 0 6.594443 1.319873 0.994037 72 6 0 6.162826 0.181797 1.939255 73 6 0 5.993410 -1.138108 1.165316 74 1 0 7.905949 -2.137980 1.180470 75 1 0 5.693764 1.813088 0.607250 76 1 0 6.977265 0.040736 2.659877 77 1 0 5.703600 -1.930698 1.864855 78 1 0 6.779853 0.548631 -1.054772 79 8 0 8.156074 -0.391908 0.196649 80 8 0 8.346317 1.726747 -0.638623 81 1 0 8.751126 2.081983 0.176899 82 8 0 7.377936 2.241659 1.755481 83 1 0 7.174967 3.137268 1.445929 84 8 0 5.023088 0.514560 2.698603 85 1 0 4.297350 0.725410 2.078795 86 6 0 7.120858 -2.349978 -0.802382 87 8 0 7.962677 -2.012405 -1.787834 88 8 0 6.301173 -3.234721 -0.908452 89 1 0 8.527692 -1.282678 -1.446172 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1283100 0.0232585 0.0215311 Leave Link 202 at Sat Mar 29 18:20:24 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 7776.0046111014 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 18:20:24 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= 1.05D-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= 705 705 705 706 713 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 18:20:27 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 18:20:27 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_Geom9-213031/Gau-37574.chk" B after Tr= 0.023272 0.019694 -0.025278 Rot= 0.999999 0.000177 -0.000291 0.001160 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= -2856.87066664936 Leave Link 401 at Sat Mar 29 18:20:33 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= -2856.83502995813 DIIS: error= 5.91D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.83502995813 IErMin= 1 ErrMin= 5.91D-03 ErrMax= 5.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-02 BMatP= 7.02D-02 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.91D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.379 Goal= None Shift= 0.000 GapD= 1.379 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.50D-04 MaxDP=5.06D-02 OVMax= 5.06D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.50D-04 CP: 9.99D-01 E= -2856.96717343335 Delta-E= -0.132143475221 Rises=F Damp=F DIIS: error= 8.32D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96717343335 IErMin= 2 ErrMin= 8.32D-04 ErrMax= 8.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-03 BMatP= 7.02D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.32D-03 Coeff-Com: -0.417D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.414D-01 0.104D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=1.28D-02 DE=-1.32D-01 OVMax= 1.21D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.01D-04 CP: 9.98D-01 1.07D+00 E= -2856.96705806655 Delta-E= 0.000115366805 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96717343335 IErMin= 2 ErrMin= 8.32D-04 ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-03 BMatP= 1.86D-03 IDIUse=3 WtCom= 2.23D-01 WtEn= 7.77D-01 Coeff-Com: -0.477D-01 0.626D+00 0.421D+00 Coeff-En: 0.000D+00 0.516D+00 0.484D+00 Coeff: -0.106D-01 0.541D+00 0.470D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=6.97D-05 MaxDP=1.19D-02 DE= 1.15D-04 OVMax= 1.02D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.45D-05 CP: 9.98D-01 1.09D+00 4.11D-01 E= -2856.96926406297 Delta-E= -0.002205996423 Rises=F Damp=F DIIS: error= 4.80D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96926406297 IErMin= 4 ErrMin= 4.80D-04 ErrMax= 4.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-04 BMatP= 1.86D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.80D-03 Coeff-Com: -0.163D-01 0.167D+00 0.280D+00 0.569D+00 Coeff-En: 0.000D+00 0.000D+00 0.936D-01 0.906D+00 Coeff: -0.162D-01 0.166D+00 0.280D+00 0.571D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.08D-05 MaxDP=3.11D-03 DE=-2.21D-03 OVMax= 3.49D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.19D-05 CP: 9.98D-01 1.09D+00 5.45D-01 7.06D-01 E= -2856.96952056090 Delta-E= -0.000256497931 Rises=F Damp=F DIIS: error= 1.71D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96952056090 IErMin= 5 ErrMin= 1.71D-04 ErrMax= 1.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-05 BMatP= 3.77D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 Coeff-Com: -0.596D-02 0.484D-01 0.145D+00 0.379D+00 0.434D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.595D-02 0.483D-01 0.144D+00 0.378D+00 0.435D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.64D-06 MaxDP=1.01D-03 DE=-2.56D-04 OVMax= 1.06D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 3.89D-06 CP: 9.98D-01 1.09D+00 5.52D-01 7.73D-01 5.96D-01 E= -2856.96954583269 Delta-E= -0.000025271784 Rises=F Damp=F DIIS: error= 5.15D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96954583269 IErMin= 6 ErrMin= 5.15D-05 ErrMax= 5.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 3.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-03-0.467D-02 0.280D-01 0.104D+00 0.235D+00 0.638D+00 Coeff: -0.322D-03-0.467D-02 0.280D-01 0.104D+00 0.235D+00 0.638D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=2.50D-04 DE=-2.53D-05 OVMax= 3.09D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.96948330524 Delta-E= 0.000062527442 Rises=F Damp=F DIIS: error= 6.18D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96948330524 IErMin= 1 ErrMin= 6.18D-05 ErrMax= 6.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-06 BMatP= 7.31D-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=2.11D-06 MaxDP=2.50D-04 DE= 6.25D-05 OVMax= 2.91D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -2856.96948954251 Delta-E= -0.000006237269 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96948954251 IErMin= 2 ErrMin= 2.50D-05 ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-07 BMatP= 7.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D+00 0.862D+00 Coeff: 0.138D+00 0.862D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=3.21D-04 DE=-6.24D-06 OVMax= 3.44D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.34D-06 CP: 1.00D+00 1.01D+00 E= -2856.96948876813 Delta-E= 0.000000774386 Rises=F Damp=F DIIS: error= 4.64D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96948954251 IErMin= 2 ErrMin= 2.50D-05 ErrMax= 4.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 8.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.601D+00 0.400D+00 Coeff: -0.120D-02 0.601D+00 0.400D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=2.37D-04 DE= 7.74D-07 OVMax= 2.60D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.73D-07 CP: 1.00D+00 1.01D+00 4.25D-01 E= -2856.96949016265 Delta-E= -0.000001394521 Rises=F Damp=F DIIS: error= 9.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96949016265 IErMin= 4 ErrMin= 9.02D-06 ErrMax= 9.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-08 BMatP= 8.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-02 0.356D+00 0.258D+00 0.392D+00 Coeff: -0.561D-02 0.356D+00 0.258D+00 0.392D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.68D-07 MaxDP=3.32D-05 DE=-1.39D-06 OVMax= 4.45D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 1.00D+00 1.01D+00 4.30D-01 5.00D-01 E= -2856.96949021140 Delta-E= -0.000000048751 Rises=F Damp=F DIIS: error= 5.90D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96949021140 IErMin= 5 ErrMin= 5.90D-07 ErrMax= 5.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 6.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-02 0.163D+00 0.120D+00 0.206D+00 0.513D+00 Coeff: -0.288D-02 0.163D+00 0.120D+00 0.206D+00 0.513D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.04D-08 MaxDP=4.93D-06 DE=-4.88D-08 OVMax= 5.76D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.57D-08 CP: 1.00D+00 1.01D+00 4.30D-01 5.03D-01 8.32D-01 E= -2856.96949021213 Delta-E= -0.000000000733 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96949021213 IErMin= 6 ErrMin= 2.27D-07 ErrMax= 2.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 1.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-03 0.850D-02 0.730D-02 0.224D-01 0.262D+00 0.700D+00 Coeff: -0.294D-03 0.850D-02 0.730D-02 0.224D-01 0.262D+00 0.700D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=1.36D-06 DE=-7.33D-10 OVMax= 1.93D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 1.01D+00 4.31D-01 5.10D-01 8.92D-01 CP: 8.15D-01 E= -2856.96949021242 Delta-E= -0.000000000284 Rises=F Damp=F DIIS: error= 7.86D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96949021242 IErMin= 7 ErrMin= 7.86D-08 ErrMax= 7.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-04-0.622D-02-0.409D-02-0.212D-02 0.934D-01 0.341D+00 Coeff-Com: 0.578D+00 Coeff: 0.390D-04-0.622D-02-0.409D-02-0.212D-02 0.934D-01 0.341D+00 Coeff: 0.578D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.50D-09 MaxDP=4.31D-07 DE=-2.84D-10 OVMax= 6.85D-07 SCF Done: E(RB3LYP) = -2856.96949021 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0086 KE= 2.832496539283D+03 PE=-2.224391681077D+04 EE= 8.778446170172D+03 Leave Link 502 at Sat Mar 29 18:23:45 2014, MaxMem= 1048576000 cpu: 1535.1 (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 18:23:46 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 18:23:46 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 18:24:42 2014, MaxMem= 1048576000 cpu: 443.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.38328511D+00-7.87537307D-01 2.71390134D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001822059 0.000463803 -0.000386941 2 6 -0.001941651 0.000320293 0.000856517 3 6 0.000331094 -0.000267744 0.000326859 4 6 -0.000123781 0.000380856 0.000614892 5 6 -0.000378605 -0.000185091 -0.000003558 6 1 0.000060297 -0.000080221 0.000457649 7 1 0.000289141 0.000205744 -0.000174893 8 1 0.000207577 -0.000200033 -0.000087610 9 1 0.000170908 0.000411739 -0.000683584 10 8 -0.000699667 -0.000690611 0.000558167 11 8 0.000022234 0.001784667 -0.000266944 12 8 -0.000092429 -0.000092490 0.000163232 13 1 -0.000181367 -0.000317809 0.000186336 14 8 0.000184945 -0.000441334 -0.000162336 15 1 -0.000019102 0.000218037 0.000149340 16 6 0.000233535 0.001481302 0.000106356 17 8 0.000773253 -0.000740652 -0.001124885 18 8 -0.000196242 -0.000704849 0.000276457 19 6 -0.001245202 0.000025611 0.000037135 20 1 0.000337846 0.000285822 -0.000992444 21 1 -0.000064246 0.000033961 -0.000230400 22 1 0.000385319 0.000436141 -0.000126244 23 6 -0.000451470 0.000268728 0.000644302 24 6 -0.000404107 -0.002407421 0.001897166 25 6 -0.000724535 0.000267848 -0.000358267 26 6 -0.000777866 -0.000216385 -0.000208548 27 6 -0.001109673 -0.000164862 0.000067861 28 1 -0.000703841 -0.000492895 -0.001633245 29 1 -0.000073204 -0.000304907 -0.000069996 30 1 -0.000436624 0.000189549 -0.000202302 31 1 0.000618372 0.000196416 0.000399217 32 1 0.000904338 0.000047527 0.000662895 33 8 -0.001053477 0.000008918 -0.001586469 34 8 0.002466208 0.002362963 -0.001009233 35 8 -0.002760255 -0.002379049 0.000331362 36 1 -0.000887758 -0.001523362 0.000564306 37 8 0.000033057 -0.000313470 0.000002802 38 1 0.000147122 -0.000446779 0.000205224 39 6 0.002520394 -0.001437573 0.002505710 40 8 -0.001009401 0.000419925 -0.000187731 41 8 -0.000354336 -0.000204129 -0.001646502 42 6 -0.000008223 0.000006702 -0.000182841 43 1 0.000026263 0.000206587 -0.000097688 44 1 0.000203061 -0.000109195 -0.000003553 45 1 -0.000238347 -0.000001601 0.000173786 46 6 0.003758397 0.000039042 0.001148837 47 6 -0.001078082 -0.000368999 0.001692563 48 6 0.000635265 -0.000076086 -0.000286531 49 6 -0.000163123 -0.001601557 -0.001963789 50 6 -0.001576197 0.000690969 0.001482702 51 1 -0.000155103 -0.000846694 0.000054325 52 1 -0.000023252 -0.000042504 -0.000006221 53 1 0.000330529 0.000398878 -0.000090954 54 1 0.000472861 0.000665427 0.000153861 55 1 -0.000094458 0.000378654 -0.000046481 56 8 0.001623295 -0.000125613 -0.001264777 57 8 0.000552283 0.002211909 0.000263431 58 8 -0.001586088 0.000305954 0.000584415 59 1 0.001114919 -0.000067209 -0.000230735 60 8 0.001791581 0.000095393 0.000768538 61 1 -0.000024017 0.000773690 -0.000021995 62 6 -0.011829340 -0.003005506 -0.002166489 63 8 0.001981616 0.000365126 0.000969543 64 8 0.004856199 0.001345461 0.000880866 65 6 0.002215190 0.002886869 -0.000562049 66 1 0.000067307 -0.000267565 0.000235990 67 1 0.002199158 0.001898912 -0.000311206 68 1 0.000397984 0.000008802 -0.000094165 69 6 -0.000389325 0.000470208 -0.000664875 70 6 0.000230688 0.000140636 -0.000566192 71 6 -0.000857146 -0.000570754 0.001332246 72 6 0.001136954 -0.000048783 -0.000962633 73 6 -0.001340634 -0.000939818 0.000164309 74 1 -0.000122406 0.000481892 -0.000244806 75 1 0.000763649 0.000080666 -0.000692850 76 1 -0.000147143 0.000289419 -0.000269699 77 1 0.000331210 0.000096052 0.000054627 78 1 -0.000172363 -0.000350842 0.000110189 79 8 0.000668785 0.000828967 0.001140755 80 8 0.000027150 -0.001128516 0.000359041 81 1 -0.000453076 0.000224478 0.000196303 82 8 0.001213426 0.000662412 -0.001148062 83 1 -0.000523546 0.000056754 0.000857391 84 8 -0.001257501 -0.000059759 -0.000247841 85 1 -0.000388033 -0.000131797 0.000498107 86 6 0.001322477 0.000374234 -0.000009334 87 8 -0.000819051 -0.001491859 -0.000389883 88 8 0.000653139 -0.000655448 -0.000930104 89 1 -0.001145794 -0.000292172 0.000462273 ------------------------------------------------------------------- Cartesian Forces: Max 0.011829340 RMS 0.001198478 Leave Link 716 at Sat Mar 29 18:24:42 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 0.016119468 RMS 0.002128266 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 = .21283D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 DE= 1.56D-03 DEPred=-1.48D-03 R=-1.05D+00 Trust test=-1.05D+00 RLast= 7.07D-01 DXMaxT set to 6.00D-01 ITU= -1 1 1 1 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58423. Iteration 1 RMS(Cart)= 0.09979877 RMS(Int)= 0.00203438 Iteration 2 RMS(Cart)= 0.00519869 RMS(Int)= 0.00008134 Iteration 3 RMS(Cart)= 0.00001135 RMS(Int)= 0.00008123 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008123 ITry= 1 IFail=0 DXMaxC= 7.61D-01 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53782 -0.00008 0.00064 0.00000 0.00064 2.53845 R2 2.59713 -0.00248 -0.00093 0.00000 -0.00093 2.59619 R3 2.85552 -0.00160 -0.00015 0.00000 -0.00015 2.85537 R4 2.89376 -0.00124 -0.00129 0.00000 -0.00129 2.89247 R5 2.07107 -0.00058 -0.00061 0.00000 -0.00061 2.07046 R6 2.77866 -0.00164 -0.00324 0.00000 -0.00324 2.77542 R7 2.60635 -0.00001 0.00281 0.00000 0.00281 2.60916 R8 2.90977 -0.00015 -0.00048 0.00000 -0.00048 2.90929 R9 2.06554 -0.00030 -0.00006 0.00000 -0.00006 2.06548 R10 2.67097 -0.00051 0.00039 0.00000 0.00039 2.67136 R11 2.84596 -0.00021 0.00058 0.00000 0.00058 2.84654 R12 2.07792 0.00003 0.00048 0.00000 0.00048 2.07839 R13 2.70785 0.00023 -0.00067 0.00000 -0.00067 2.70719 R14 2.05113 -0.00023 -0.00005 0.00000 -0.00005 2.05109 R15 2.71923 0.00125 0.00127 0.00000 0.00127 2.72050 R16 1.83524 0.00001 -0.00009 0.00000 -0.00009 1.83515 R17 1.83326 0.00000 -0.00005 0.00000 -0.00005 1.83321 R18 2.54449 -0.00188 -0.00139 0.00000 -0.00139 2.54310 R19 2.28820 -0.00017 0.00019 0.00000 0.00019 2.28839 R20 2.72465 -0.00103 -0.00209 0.00000 -0.00209 2.72256 R21 2.06089 0.00070 -0.00012 0.00000 -0.00012 2.06078 R22 2.06386 -0.00023 -0.00022 0.00000 -0.00022 2.06364 R23 2.06879 -0.00037 0.00115 0.00000 0.00115 2.06994 R24 2.88979 0.00041 0.00113 0.00000 0.00114 2.89092 R25 2.08415 -0.00124 -0.00058 0.00000 -0.00058 2.08357 R26 2.69811 0.00020 0.00077 0.00000 0.00077 2.69888 R27 2.88260 0.00005 -0.00049 0.00000 -0.00049 2.88211 R28 2.91471 0.00181 -0.00002 0.00000 -0.00003 2.91468 R29 2.06642 -0.00017 -0.00045 0.00000 -0.00045 2.06597 R30 2.65307 0.00257 0.00256 0.00000 0.00255 2.65562 R31 2.69600 0.00246 0.00003 0.00000 0.00003 2.69603 R32 2.91765 0.00016 -0.00028 0.00000 -0.00027 2.91737 R33 2.06701 -0.00007 0.00050 0.00000 0.00050 2.06751 R34 2.67821 -0.00438 -0.00152 0.00000 -0.00152 2.67669 R35 2.90834 -0.00160 -0.00060 0.00000 -0.00059 2.90775 R36 2.07490 -0.00049 -0.00027 0.00000 -0.00027 2.07463 R37 2.66925 -0.00039 -0.00002 0.00000 -0.00002 2.66922 R38 2.06810 -0.00012 0.00016 0.00000 0.00016 2.06826 R39 2.71596 0.00165 -0.00149 0.00000 -0.00149 2.71447 R40 1.83706 0.00030 -0.00041 0.00000 -0.00041 1.83666 R41 1.84100 -0.00032 -0.00057 0.00000 -0.00057 1.84043 R42 2.52539 -0.00042 0.00074 0.00000 0.00074 2.52612 R43 2.29532 -0.00019 0.00007 0.00000 0.00007 2.29539 R44 2.72414 -0.00002 -0.00023 0.00000 -0.00023 2.72391 R45 2.06589 -0.00022 0.00007 0.00000 0.00007 2.06596 R46 2.06527 -0.00021 0.00005 0.00000 0.00005 2.06532 R47 2.05985 -0.00028 0.00010 0.00000 0.00010 2.05995 R48 2.91391 0.00689 -0.00234 0.00000 -0.00232 2.91159 R49 2.06944 -0.00001 0.00114 0.00000 0.00114 2.07058 R50 2.70906 0.00061 0.00067 0.00000 0.00066 2.70972 R51 2.87315 0.00320 0.00051 0.00000 0.00051 2.87366 R52 2.93781 -0.00261 0.00092 0.00000 0.00091 2.93871 R53 2.06509 -0.00019 0.00035 0.00000 0.00035 2.06544 R54 2.70005 -0.00148 -0.00236 0.00000 -0.00237 2.69768 R55 2.65682 -0.00044 0.00050 0.00000 0.00050 2.65732 R56 2.90245 -0.00194 0.00136 0.00000 0.00135 2.90381 R57 2.07532 0.00003 -0.00030 0.00000 -0.00030 2.07503 R58 2.67187 -0.00050 0.00136 0.00000 0.00136 2.67322 R59 2.95509 0.00096 0.00623 0.00000 0.00625 2.96134 R60 2.06891 -0.00029 -0.00083 0.00000 -0.00083 2.06808 R61 2.69332 -0.00040 -0.00197 0.00000 -0.00197 2.69136 R62 2.06326 -0.00016 -0.00001 0.00000 -0.00001 2.06325 R63 2.70367 -0.00147 0.00088 0.00000 0.00088 2.70454 R64 1.84112 0.00103 -0.00074 0.00000 -0.00074 1.84038 R65 1.83375 0.00067 0.00032 0.00000 0.00032 1.83407 R66 2.52908 0.00222 0.00240 0.00000 0.00240 2.53148 R67 2.29307 -0.00136 -0.00108 0.00000 -0.00108 2.29200 R68 2.73964 0.00269 -0.00231 0.00000 -0.00231 2.73733 R69 2.06495 -0.00025 0.00028 0.00000 0.00028 2.06523 R70 2.06352 -0.00190 0.00053 0.00000 0.00053 2.06406 R71 2.05995 -0.00006 0.00002 0.00000 0.00002 2.05997 R72 2.91630 0.00051 -0.00119 0.00000 -0.00119 2.91511 R73 2.07264 -0.00050 -0.00004 0.00000 -0.00004 2.07260 R74 2.70280 0.00030 0.00065 0.00000 0.00065 2.70345 R75 2.92089 0.00184 -0.00030 0.00000 -0.00030 2.92059 R76 2.92956 0.00007 0.00109 0.00000 0.00108 2.93064 R77 2.06987 0.00010 0.00022 0.00000 0.00022 2.07009 R78 2.74563 -0.00046 -0.00280 0.00000 -0.00280 2.74283 R79 2.60329 -0.00106 0.00279 0.00000 0.00279 2.60608 R80 2.91223 -0.00030 -0.00018 0.00000 -0.00018 2.91205 R81 2.07361 -0.00034 0.00061 0.00000 0.00061 2.07423 R82 2.70128 0.00069 -0.00198 0.00000 -0.00198 2.69931 R83 2.90909 -0.00060 -0.00101 0.00000 -0.00101 2.90809 R84 2.07225 -0.00033 0.00013 0.00000 0.00013 2.07238 R85 2.66334 0.00142 -0.00042 0.00000 -0.00042 2.66292 R86 2.07142 -0.00013 -0.00020 0.00000 -0.00020 2.07123 R87 1.84685 0.00006 -0.00086 0.00000 -0.00086 1.84599 R88 1.83131 -0.00011 0.00080 0.00000 0.00080 1.83212 R89 1.84702 -0.00006 -0.00003 0.00000 -0.00003 1.84700 R90 2.53091 -0.00173 -0.00026 0.00000 -0.00026 2.53065 R91 2.28798 0.00012 -0.00019 0.00000 -0.00019 2.28779 R92 1.85970 -0.00071 -0.00045 0.00000 -0.00045 1.85926 A1 2.15432 0.00091 -0.00121 0.00000 -0.00120 2.15312 A2 2.10170 0.00223 -0.00244 0.00000 -0.00245 2.09925 A3 2.02472 -0.00309 0.00367 0.00000 0.00367 2.02839 A4 1.92991 -0.00082 -0.00109 0.00000 -0.00109 1.92882 A5 1.89995 0.00002 -0.00348 0.00000 -0.00345 1.89650 A6 1.92543 0.00187 -0.00110 0.00000 -0.00111 1.92432 A7 1.87142 0.00092 0.00346 0.00000 0.00346 1.87488 A8 1.96732 -0.00027 -0.00015 0.00000 -0.00014 1.96718 A9 1.86684 -0.00177 0.00243 0.00000 0.00243 1.86927 A10 1.88874 -0.00001 -0.00264 0.00000 -0.00262 1.88612 A11 1.89528 -0.00032 0.00311 0.00000 0.00310 1.89839 A12 1.96233 0.00019 -0.00017 0.00000 -0.00017 1.96217 A13 1.89752 0.00028 0.00249 0.00000 0.00249 1.90001 A14 1.95573 -0.00041 -0.00223 0.00000 -0.00224 1.95349 A15 1.86247 0.00027 -0.00021 0.00000 -0.00021 1.86227 A16 1.92515 -0.00032 -0.00109 0.00000 -0.00108 1.92406 A17 1.87835 -0.00008 -0.00130 0.00000 -0.00130 1.87706 A18 1.85541 0.00010 0.00142 0.00000 0.00141 1.85682 A19 1.91074 0.00006 0.00054 0.00000 0.00053 1.91127 A20 1.96502 0.00017 0.00011 0.00000 0.00012 1.96514 A21 1.92670 0.00006 0.00025 0.00000 0.00025 1.92695 A22 2.13455 -0.00091 0.00031 0.00000 0.00033 2.13488 A23 2.05266 0.00055 0.00006 0.00000 0.00006 2.05272 A24 2.09559 0.00036 -0.00049 0.00000 -0.00049 2.09510 A25 2.01324 0.00012 -0.00411 0.00000 -0.00408 2.00916 A26 2.05943 -0.00176 0.00193 0.00000 0.00193 2.06136 A27 1.88787 -0.00072 -0.00315 0.00000 -0.00315 1.88472 A28 1.89018 -0.00044 -0.00133 0.00000 -0.00133 1.88885 A29 2.10321 -0.00521 0.00308 0.00000 0.00319 2.10640 A30 2.09362 0.00281 0.00029 0.00000 0.00040 2.09402 A31 2.08624 0.00240 -0.00372 0.00000 -0.00361 2.08263 A32 2.15724 -0.00357 0.00493 0.00000 0.00493 2.16217 A33 1.93289 -0.00060 0.00313 0.00000 0.00313 1.93602 A34 1.83004 0.00032 -0.00272 0.00000 -0.00272 1.82732 A35 1.94330 0.00008 -0.00204 0.00000 -0.00204 1.94127 A36 1.92098 0.00054 0.00008 0.00000 0.00007 1.92106 A37 1.93022 -0.00048 0.00044 0.00000 0.00043 1.93066 A38 1.90379 0.00021 0.00096 0.00000 0.00096 1.90475 A39 1.89043 0.00090 0.00039 0.00000 0.00038 1.89081 A40 1.93959 -0.00102 -0.00159 0.00000 -0.00157 1.93802 A41 1.94377 0.00154 0.00872 0.00000 0.00871 1.95248 A42 1.91554 -0.00002 -0.00206 0.00000 -0.00206 1.91348 A43 1.86229 -0.00125 -0.00410 0.00000 -0.00409 1.85819 A44 1.91045 -0.00015 -0.00158 0.00000 -0.00158 1.90887 A45 1.93887 0.00324 -0.00029 0.00000 -0.00029 1.93858 A46 1.98182 -0.00403 -0.00219 0.00000 -0.00218 1.97964 A47 1.84017 0.00231 0.00274 0.00000 0.00274 1.84291 A48 1.84194 -0.00049 -0.00126 0.00000 -0.00126 1.84068 A49 1.92254 -0.00379 -0.00494 0.00000 -0.00494 1.91759 A50 1.94006 0.00268 0.00576 0.00000 0.00576 1.94582 A51 1.93457 0.00163 -0.00109 0.00000 -0.00108 1.93349 A52 1.88200 -0.00006 -0.00196 0.00000 -0.00196 1.88004 A53 1.92805 0.00044 0.00253 0.00000 0.00253 1.93058 A54 1.89551 -0.00094 -0.00152 0.00000 -0.00152 1.89400 A55 1.96399 -0.00223 0.00155 0.00000 0.00154 1.96553 A56 1.85595 0.00119 0.00028 0.00000 0.00029 1.85623 A57 1.91906 -0.00033 -0.00224 0.00000 -0.00221 1.91685 A58 1.89149 -0.00008 0.00222 0.00000 0.00222 1.89371 A59 1.96383 0.00093 0.00219 0.00000 0.00218 1.96601 A60 1.88533 0.00118 0.00198 0.00000 0.00197 1.88730 A61 1.95433 -0.00135 -0.00268 0.00000 -0.00269 1.95164 A62 1.84576 -0.00029 -0.00122 0.00000 -0.00121 1.84455 A63 1.89780 0.00093 0.00781 0.00000 0.00784 1.90564 A64 1.88891 -0.00201 -0.00793 0.00000 -0.00795 1.88096 A65 1.91676 0.00055 0.00486 0.00000 0.00489 1.92165 A66 1.91758 0.00079 -0.00574 0.00000 -0.00573 1.91185 A67 1.91672 -0.00005 0.00236 0.00000 0.00238 1.91910 A68 1.92565 -0.00022 -0.00148 0.00000 -0.00149 1.92416 A69 1.99051 0.00252 0.00200 0.00000 0.00201 1.99252 A70 2.03718 -0.00261 -0.00140 0.00000 -0.00140 2.03578 A71 1.85854 -0.00267 0.00009 0.00000 0.00009 1.85863 A72 1.87739 -0.00021 -0.00329 0.00000 -0.00329 1.87410 A73 1.96290 -0.00042 -0.00133 0.00000 -0.00125 1.96165 A74 2.13953 0.00189 0.00557 0.00000 0.00564 2.14517 A75 2.17747 -0.00137 -0.00273 0.00000 -0.00266 2.17482 A76 2.01384 0.00007 0.00030 0.00000 0.00030 2.01414 A77 1.92662 -0.00011 -0.00019 0.00000 -0.00019 1.92643 A78 1.92485 0.00012 0.00025 0.00000 0.00025 1.92510 A79 1.83758 0.00012 0.00011 0.00000 0.00011 1.83768 A80 1.90593 -0.00001 0.00001 0.00000 0.00001 1.90594 A81 1.93417 -0.00001 0.00001 0.00000 0.00001 1.93418 A82 1.93415 -0.00010 -0.00018 0.00000 -0.00018 1.93396 A83 1.90216 -0.00477 0.00347 0.00000 0.00348 1.90565 A84 1.88796 -0.00079 -0.00355 0.00000 -0.00348 1.88448 A85 1.91545 0.01377 0.00791 0.00000 0.00788 1.92334 A86 1.92326 0.00224 -0.00647 0.00000 -0.00648 1.91677 A87 1.87527 -0.00571 -0.00036 0.00000 -0.00033 1.87494 A88 1.95925 -0.00470 -0.00084 0.00000 -0.00087 1.95838 A89 1.93136 0.00151 0.00231 0.00000 0.00229 1.93365 A90 1.96307 0.00091 -0.00150 0.00000 -0.00147 1.96160 A91 1.89087 -0.00203 0.00225 0.00000 0.00225 1.89313 A92 1.82680 -0.00019 -0.00026 0.00000 -0.00026 1.82654 A93 1.93229 0.00020 -0.00108 0.00000 -0.00108 1.93121 A94 1.91952 -0.00029 -0.00189 0.00000 -0.00190 1.91762 A95 1.92079 0.00049 0.00192 0.00000 0.00193 1.92272 A96 1.87432 0.00064 0.00170 0.00000 0.00168 1.87601 A97 1.96522 -0.00085 0.00083 0.00000 0.00084 1.96607 A98 1.88389 -0.00052 -0.00022 0.00000 -0.00022 1.88366 A99 1.88247 0.00002 -0.00205 0.00000 -0.00205 1.88042 A100 1.93581 0.00023 -0.00219 0.00000 -0.00218 1.93363 A101 1.93955 0.00365 0.00254 0.00000 0.00261 1.94216 A102 1.88877 -0.00180 -0.00195 0.00000 -0.00195 1.88682 A103 1.90087 -0.00099 0.00059 0.00000 0.00055 1.90142 A104 1.90127 -0.00003 0.00333 0.00000 0.00330 1.90457 A105 1.95955 -0.00240 -0.00186 0.00000 -0.00187 1.95768 A106 1.87133 0.00150 -0.00289 0.00000 -0.00288 1.86846 A107 1.88071 0.01334 0.00153 0.00000 0.00151 1.88222 A108 1.89714 -0.00964 -0.00007 0.00000 -0.00009 1.89705 A109 1.91963 -0.00080 0.00015 0.00000 0.00017 1.91980 A110 1.92000 -0.00196 -0.00525 0.00000 -0.00514 1.91485 A111 1.92258 -0.00302 0.00104 0.00000 0.00100 1.92358 A112 1.92314 0.00218 0.00253 0.00000 0.00250 1.92564 A113 1.94078 0.00345 -0.00213 0.00000 -0.00210 1.93869 A114 2.05788 -0.00191 -0.00196 0.00000 -0.00196 2.05592 A115 1.86265 0.00074 -0.00196 0.00000 -0.00196 1.86069 A116 1.86790 -0.00070 -0.00037 0.00000 -0.00037 1.86753 A117 1.99165 0.00424 -0.00208 0.00000 -0.00107 1.99058 A118 2.10278 0.00034 0.00786 0.00000 0.00887 2.11166 A119 2.18260 -0.00331 -0.00284 0.00000 -0.00182 2.18078 A120 2.00796 0.00132 -0.00091 0.00000 -0.00091 2.00705 A121 1.92557 -0.00121 0.00026 0.00000 0.00026 1.92584 A122 1.90694 0.00315 0.00181 0.00000 0.00181 1.90875 A123 1.83348 -0.00034 0.00088 0.00000 0.00088 1.83435 A124 1.92200 -0.00127 -0.00361 0.00000 -0.00361 1.91839 A125 1.93492 -0.00041 0.00042 0.00000 0.00042 1.93534 A126 1.93911 0.00018 0.00051 0.00000 0.00051 1.93962 A127 1.89340 -0.00008 -0.00058 0.00000 -0.00059 1.89281 A128 1.97719 -0.00068 -0.00029 0.00000 -0.00028 1.97691 A129 1.96696 0.00073 0.00064 0.00000 0.00063 1.96759 A130 1.83874 -0.00014 -0.00143 0.00000 -0.00143 1.83731 A131 1.87048 -0.00074 0.00072 0.00000 0.00073 1.87120 A132 1.90949 0.00082 0.00083 0.00000 0.00083 1.91031 A133 1.93944 0.00017 -0.00013 0.00000 -0.00012 1.93931 A134 1.90800 0.00063 0.00313 0.00000 0.00313 1.91114 A135 1.95453 -0.00055 0.00005 0.00000 0.00004 1.95457 A136 1.90164 -0.00039 0.00238 0.00000 0.00238 1.90402 A137 1.87968 0.00038 -0.00123 0.00000 -0.00123 1.87845 A138 1.87886 -0.00027 -0.00433 0.00000 -0.00433 1.87453 A139 1.95651 -0.00038 -0.00110 0.00000 -0.00110 1.95541 A140 1.89508 -0.00021 -0.00108 0.00000 -0.00108 1.89400 A141 1.91302 -0.00019 0.00326 0.00000 0.00325 1.91627 A142 1.89467 0.00043 0.00061 0.00000 0.00061 1.89528 A143 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3.12482 -0.00033 0.00889 0.00000 0.00889 3.13371 D233 -3.08747 -0.00029 0.00812 0.00000 0.00812 -3.07935 D234 -0.99916 0.00030 0.00760 0.00000 0.00760 -0.99155 D235 1.09175 -0.00001 0.00848 0.00000 0.00848 1.10024 D236 1.16216 -0.00024 0.00770 0.00000 0.00770 1.16986 D237 -3.03271 0.00035 0.00718 0.00000 0.00718 -3.02553 D238 -0.94180 0.00005 0.00806 0.00000 0.00806 -0.93374 D239 1.02130 0.00007 0.00755 0.00000 0.00755 1.02885 D240 -1.17973 0.00025 0.01117 0.00000 0.01117 -1.16856 D241 3.05443 0.00009 0.00967 0.00000 0.00967 3.06411 D242 -0.00824 -0.00048 -0.00610 0.00000 -0.00610 -0.01434 D243 -3.12738 -0.00025 -0.00539 0.00000 -0.00539 -3.13277 Item Value Threshold Converged? Maximum Force 0.016119 0.000450 NO RMS Force 0.002128 0.000300 NO Maximum Displacement 0.760649 0.001800 NO RMS Displacement 0.100850 0.001200 NO Predicted change in Energy=-1.557913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 18:24:42 2014, MaxMem= 1048576000 cpu: 1.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.365463 0.673400 0.876379 2 6 0 -5.526288 -0.013409 -0.503163 3 6 0 -6.365607 0.386162 -1.719187 4 6 0 -7.816134 -0.063765 -1.466818 5 6 0 -8.245387 0.317983 -0.074329 6 1 0 -5.981435 -0.136645 -2.598812 7 1 0 -8.454730 0.448359 -2.201371 8 1 0 -9.299889 0.342904 0.181552 9 1 0 -5.648998 -1.080225 -0.285737 10 8 0 -6.009010 0.732145 0.666529 11 8 0 -4.206315 0.343045 -0.695422 12 8 0 -6.283220 1.769082 -2.000387 13 1 0 -6.451340 2.253341 -1.175586 14 8 0 -7.843420 -1.479765 -1.682428 15 1 0 -8.692817 -1.819469 -1.359617 16 6 0 -7.851770 1.131844 2.231533 17 8 0 -7.125606 0.892342 3.338946 18 8 0 -8.913573 1.705515 2.331107 19 6 0 -6.031777 -0.043617 3.395329 20 1 0 -5.100581 0.425912 3.076518 21 1 0 -5.966116 -0.330022 4.447088 22 1 0 -6.240573 -0.934369 2.793013 23 6 0 -2.217506 -1.034528 -0.780562 24 6 0 -0.862081 0.898958 -1.067086 25 6 0 -1.711811 1.728627 -0.082933 26 6 0 -2.465871 0.808007 0.900527 27 6 0 -3.206070 -0.293225 0.121398 28 1 0 -1.458559 -1.515617 -0.141633 29 1 0 -2.447314 2.288567 -0.668182 30 1 0 -1.731618 0.325953 1.559135 31 1 0 -3.678152 -0.995928 0.815104 32 1 0 -0.483659 1.522134 -1.881750 33 8 0 -1.579969 -0.136341 -1.689694 34 8 0 0.227480 0.390829 -0.298923 35 8 0 -0.910932 2.692045 0.577922 36 1 0 -0.180288 2.204739 0.994232 37 8 0 -3.335262 1.521244 1.755270 38 1 0 -4.130464 1.745792 1.239767 39 6 0 -2.893866 -2.153511 -1.565729 40 8 0 -2.211162 -2.489001 -2.664960 41 8 0 -3.904991 -2.708766 -1.185293 42 6 0 -2.770043 -3.573116 -3.433119 43 1 0 -2.802650 -4.486978 -2.833942 44 1 0 -3.781745 -3.322650 -3.762050 45 1 0 -2.103765 -3.693501 -4.287433 46 6 0 2.601007 0.577520 -0.652577 47 6 0 3.638836 -1.160396 0.559442 48 6 0 2.934746 -2.093114 -0.466537 49 6 0 1.459253 -1.692688 -0.620838 50 6 0 1.318643 -0.187273 -1.032751 51 1 0 3.380704 0.363108 -1.391942 52 1 0 2.967523 -3.113297 -0.061713 53 1 0 1.016150 -2.320498 -1.400060 54 1 0 1.133278 -0.103215 -2.105438 55 1 0 3.563438 -1.568776 1.570458 56 8 0 3.019841 0.123358 0.641429 57 8 0 4.985718 -1.018327 0.181158 58 8 0 3.531505 -2.042076 -1.748095 59 1 0 4.430653 -2.403433 -1.651083 60 8 0 0.771747 -1.984465 0.591828 61 1 0 0.639461 -1.140846 1.053096 62 6 0 2.346326 2.076449 -0.680945 63 8 0 2.530387 2.683946 0.498715 64 8 0 1.988758 2.629959 -1.699194 65 6 0 2.165166 4.085353 0.529068 66 1 0 2.775438 4.652406 -0.178316 67 1 0 1.107916 4.189642 0.275377 68 1 0 2.357222 4.406766 1.552837 69 6 0 7.314417 -1.493644 0.559391 70 6 0 7.403106 0.784250 -0.253697 71 6 0 6.568215 1.364939 0.917126 72 6 0 6.141828 0.274954 1.919516 73 6 0 5.978181 -1.080992 1.210418 74 1 0 7.897126 -2.062906 1.293764 75 1 0 5.665372 1.832295 0.503297 76 1 0 6.956492 0.174293 2.646735 77 1 0 5.683084 -1.839866 1.944137 78 1 0 6.759487 0.493121 -1.090953 79 8 0 8.138987 -0.379176 0.206307 80 8 0 8.324290 1.692640 -0.731300 81 1 0 8.755495 2.060816 0.064161 82 8 0 7.342723 2.329036 1.631979 83 1 0 7.184808 3.196686 1.229236 84 8 0 4.999380 0.637226 2.660656 85 1 0 4.269493 0.804769 2.032578 86 6 0 7.121565 -2.402870 -0.675404 87 8 0 7.950365 -2.108515 -1.685259 88 8 0 6.320828 -3.309601 -0.723560 89 1 0 8.497311 -1.344736 -1.392852 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1281304 0.0231387 0.0215020 Leave Link 202 at Sat Mar 29 18:24:42 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 7767.3417199275 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 18:24:42 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= 1.05D-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= 711 711 711 711 711 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 18:24:45 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 18:24:45 2014, MaxMem= 1048576000 cpu: 1.1 (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_Geom9-213031/Gau-37574.chk" B after Tr= 0.009556 0.007875 -0.010931 Rot= 1.000000 0.000147 -0.000149 0.000506 Ang= 0.06 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.013696 -0.011847 0.014341 Rot= 1.000000 -0.000017 0.000138 -0.000652 Ang= -0.08 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.16D-01 Max alpha theta= 7.701 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 18:24:48 2014, MaxMem= 1048576000 cpu: 28.4 (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= -2856.97166129140 DIIS: error= 5.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97166129140 IErMin= 1 ErrMin= 5.47D-04 ErrMax= 5.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 1.52D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.47D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 18.134 Goal= None Shift= 0.000 RMSDP=3.58D-05 MaxDP=5.98D-03 OVMax= 6.09D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.57D-05 CP: 1.00D+00 E= -2856.97159130310 Delta-E= 0.000069988300 Rises=F Damp=F DIIS: error= 5.82D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97166129140 IErMin= 1 ErrMin= 5.47D-04 ErrMax= 5.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-04 BMatP= 1.52D-04 IDIUse=3 WtCom= 2.93D-01 WtEn= 7.07D-01 Coeff-Com: 0.586D+00 0.414D+00 Coeff-En: 0.611D+00 0.389D+00 Coeff: 0.604D+00 0.396D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=3.88D-03 DE= 7.00D-05 OVMax= 3.60D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.32D-05 CP: 1.00D+00 7.21D-01 E= -2856.97179373925 Delta-E= -0.000202436151 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97179373925 IErMin= 3 ErrMin= 1.16D-04 ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-06 BMatP= 1.52D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: 0.833D-01 0.158D+00 0.758D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.832D-01 0.158D+00 0.759D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=5.05D-06 MaxDP=9.73D-04 DE=-2.02D-04 OVMax= 1.02D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.97167886582 Delta-E= 0.000114873425 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97167886582 IErMin= 1 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 1.52D-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= 0.206 Goal= None Shift= 0.000 RMSDP=5.05D-06 MaxDP=9.73D-04 DE= 1.15D-04 OVMax= 1.54D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.40D-05 CP: 1.00D+00 E= -2856.97166112212 Delta-E= 0.000017743705 Rises=F Damp=F DIIS: error= 3.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97167886582 IErMin= 1 ErrMin= 1.54D-04 ErrMax= 3.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-05 BMatP= 1.52D-05 IDIUse=3 WtCom= 3.61D-01 WtEn= 6.39D-01 Coeff-Com: 0.637D+00 0.363D+00 Coeff-En: 0.702D+00 0.298D+00 Coeff: 0.678D+00 0.322D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=6.11D-06 MaxDP=1.36D-03 DE= 1.77D-05 OVMax= 1.21D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.79D-06 CP: 1.00D+00 9.20D-01 E= -2856.97169129338 Delta-E= -0.000030171263 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97169129338 IErMin= 3 ErrMin= 1.98D-05 ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-07 BMatP= 1.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.584D-01 0.760D-01 0.866D+00 Coeff: 0.584D-01 0.760D-01 0.866D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=2.07D-04 DE=-3.02D-05 OVMax= 2.18D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.02D-06 CP: 1.00D+00 9.33D-01 9.32D-01 E= -2856.97169126220 Delta-E= 0.000000031183 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2856.97169129338 IErMin= 3 ErrMin= 1.98D-05 ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-07 BMatP= 3.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-02 0.250D-01 0.550D+00 0.429D+00 Coeff: -0.382D-02 0.250D-01 0.550D+00 0.429D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=5.75D-07 MaxDP=1.24D-04 DE= 3.12D-08 OVMax= 9.87D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.83D-07 CP: 1.00D+00 9.33D-01 9.52D-01 4.78D-01 E= -2856.97169156981 Delta-E= -0.000000307607 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97169156981 IErMin= 5 ErrMin= 1.68D-06 ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-09 BMatP= 3.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-02 0.124D-01 0.288D+00 0.238D+00 0.464D+00 Coeff: -0.327D-02 0.124D-01 0.288D+00 0.238D+00 0.464D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=8.66D-08 MaxDP=1.25D-05 DE=-3.08D-07 OVMax= 9.48D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.45D-08 CP: 1.00D+00 9.33D-01 9.53D-01 4.70D-01 6.35D-01 E= -2856.97169157451 Delta-E= -0.000000004704 Rises=F Damp=F DIIS: error= 2.83D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97169157451 IErMin= 6 ErrMin= 2.83D-07 ErrMax= 2.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 5.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.340D-02 0.817D-01 0.684D-01 0.177D+00 0.671D+00 Coeff: -0.104D-02 0.340D-02 0.817D-01 0.684D-01 0.177D+00 0.671D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=2.13D-06 DE=-4.70D-09 OVMax= 2.42D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.79D-08 CP: 1.00D+00 9.33D-01 9.53D-01 4.71D-01 6.60D-01 CP: 9.25D-01 E= -2856.97169157436 Delta-E= 0.000000000151 Rises=F Damp=F DIIS: error= 3.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.97169157451 IErMin= 6 ErrMin= 2.83D-07 ErrMax= 3.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-11 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-03 0.245D-03 0.795D-02 0.725D-02 0.441D-01 0.476D+00 Coeff-Com: 0.465D+00 Coeff: -0.171D-03 0.245D-03 0.795D-02 0.725D-02 0.441D-01 0.476D+00 Coeff: 0.465D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=9.97D-09 MaxDP=1.24D-06 DE= 1.51D-10 OVMax= 1.53D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.30D-09 CP: 1.00D+00 9.33D-01 9.53D-01 4.72D-01 6.64D-01 CP: 9.66D-01 5.49D-01 E= -2856.97169157464 Delta-E= -0.000000000278 Rises=F Damp=F DIIS: error= 5.22D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.97169157464 IErMin= 8 ErrMin= 5.22D-08 ErrMax= 5.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-12 BMatP= 8.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-04-0.257D-03-0.487D-02-0.375D-02 0.448D-02 0.193D+00 Coeff-Com: 0.265D+00 0.547D+00 Coeff: 0.212D-04-0.257D-03-0.487D-02-0.375D-02 0.448D-02 0.193D+00 Coeff: 0.265D+00 0.547D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.79D-09 MaxDP=2.51D-07 DE=-2.78D-10 OVMax= 3.29D-07 SCF Done: E(RB3LYP) = -2856.97169157 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0086 KE= 2.832474430288D+03 PE=-2.222657052586D+04 EE= 8.769782684065D+03 Leave Link 502 at Sat Mar 29 18:27:52 2014, MaxMem= 1048576000 cpu: 1461.9 (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 18:27:52 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 18:27:52 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 18:28:48 2014, MaxMem= 1048576000 cpu: 439.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.52860810D+00-6.61544764D-01 8.49868113D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001149707 0.001555683 -0.000454495 2 6 -0.000607951 0.000460365 -0.000141624 3 6 -0.000039872 -0.000259244 -0.000104581 4 6 -0.000073655 0.000376669 0.000535758 5 6 -0.000378960 0.000011820 -0.000087045 6 1 -0.000022095 -0.000297194 0.000560760 7 1 0.000227409 0.000174439 0.000048546 8 1 0.000263179 -0.000161565 -0.000036502 9 1 0.000257781 0.000199432 -0.000334371 10 8 0.000196661 -0.000876023 0.000469071 11 8 -0.000387607 0.000354260 0.000024168 12 8 0.000119566 -0.000187079 0.000317210 13 1 -0.000154757 -0.000050614 0.000124280 14 8 0.000143726 -0.000393661 -0.000264955 15 1 -0.000017496 0.000018704 0.000190881 16 6 -0.001634569 -0.001844126 0.000856955 17 8 0.001304041 0.000735883 -0.000917704 18 8 0.000159849 0.000607184 -0.000368549 19 6 -0.001026341 -0.000460612 -0.000015624 20 1 0.000416407 -0.000199344 -0.000680859 21 1 -0.000061071 -0.000089824 -0.000235773 22 1 0.000565697 0.000632260 0.000125027 23 6 0.000317640 -0.000350454 0.000424699 24 6 -0.000586488 -0.001673986 0.001026977 25 6 -0.000042929 0.000404802 -0.000092815 26 6 -0.000514256 -0.000536762 0.000272213 27 6 -0.000506958 0.000290221 0.000374279 28 1 -0.000463625 0.000004985 -0.000619858 29 1 0.000188165 -0.000225505 0.000045487 30 1 -0.000311747 0.000107979 -0.000268299 31 1 0.000232256 0.000084080 0.000007721 32 1 0.000554320 0.000082162 0.000352855 33 8 -0.000432434 0.000026170 -0.001034014 34 8 0.002267974 0.001879023 -0.000427086 35 8 -0.000164134 -0.000105924 0.000083455 36 1 -0.000042843 -0.000405844 0.000124980 37 8 0.000098787 0.000242549 -0.000247752 38 1 -0.000122311 -0.000170142 0.000051835 39 6 -0.000367061 0.000444025 -0.000145895 40 8 -0.000190022 -0.000103991 0.000342663 41 8 0.000433742 -0.000218806 -0.000310667 42 6 0.000020156 -0.000022669 -0.000069166 43 1 -0.000000706 0.000178161 -0.000163072 44 1 0.000208788 -0.000078481 0.000049382 45 1 -0.000220961 -0.000011249 0.000208481 46 6 0.000533250 -0.000093329 0.001313799 47 6 -0.000514277 -0.000407846 0.001383933 48 6 0.000418174 -0.000220035 -0.000339835 49 6 -0.000122085 -0.000862093 -0.001460376 50 6 -0.000718618 -0.000116986 0.000921991 51 1 -0.000689696 -0.000191789 -0.000308112 52 1 -0.000063669 0.000130831 0.000121285 53 1 0.000246544 0.000405009 -0.000100689 54 1 0.000378764 0.000379945 0.000154492 55 1 -0.000115347 0.000054715 -0.000196568 56 8 0.000493485 0.000051074 -0.001201311 57 8 0.000548007 0.000434089 -0.000420486 58 8 -0.000566429 0.000123342 0.000699912 59 1 0.000909084 0.000073775 -0.000297707 60 8 0.001299254 0.000091357 0.000921824 61 1 -0.000510555 0.000479249 -0.000154927 62 6 -0.002002186 -0.000054585 -0.001424868 63 8 -0.000629697 -0.000422390 0.000502525 64 8 0.000789938 -0.000127567 0.001014450 65 6 0.000640015 0.000585701 -0.000391125 66 1 -0.000267498 -0.000208075 0.000120734 67 1 0.000306244 0.000315892 0.000064187 68 1 0.000020759 -0.000034086 -0.000255525 69 6 -0.000085371 0.000194274 -0.000672621 70 6 0.000393790 0.000594081 -0.000382705 71 6 -0.000771066 -0.000334834 0.000813522 72 6 0.000665053 0.000042463 -0.000345402 73 6 -0.000792182 -0.000469030 0.000263552 74 1 -0.000311929 0.000254780 -0.000308909 75 1 0.000628256 -0.000101065 -0.000447665 76 1 -0.000131043 0.000239650 -0.000309267 77 1 0.000336646 0.000070756 -0.000052910 78 1 -0.000045894 -0.000115837 0.000172262 79 8 0.000167697 0.000637649 0.000992397 80 8 -0.000032362 -0.001061411 0.000045752 81 1 -0.000587579 0.000374643 0.000225291 82 8 0.001352322 0.000444522 -0.001038161 83 1 -0.000601262 0.000044266 0.000882888 84 8 -0.000864362 -0.000245939 0.000144876 85 1 -0.000187869 0.000368926 0.000254833 86 6 0.000811941 -0.000259587 -0.000175539 87 8 -0.000704721 -0.000848471 -0.000452878 88 8 0.000155651 0.000067557 -0.000414312 89 1 -0.000534180 -0.000431348 0.000540414 ------------------------------------------------------------------- Cartesian Forces: Max 0.002267974 RMS 0.000560078 Leave Link 716 at Sat Mar 29 18:28:48 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 0.003935545 RMS 0.000530799 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 = .53080D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 11 10 12 ITU= 0 -1 1 1 1 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00326 0.00362 0.00478 0.00502 Eigenvalues --- 0.00512 0.00533 0.00551 0.00604 0.00644 Eigenvalues --- 0.00933 0.00962 0.01023 0.01073 0.01108 Eigenvalues --- 0.01264 0.01276 0.01288 0.01314 0.01325 Eigenvalues --- 0.01349 0.01401 0.01410 0.01420 0.01455 Eigenvalues --- 0.01483 0.01502 0.01519 0.01531 0.01574 Eigenvalues --- 0.01583 0.01600 0.01614 0.01665 0.01716 Eigenvalues --- 0.01842 0.01967 0.02066 0.02158 0.02230 Eigenvalues --- 0.02291 0.02307 0.02877 0.02935 0.02963 Eigenvalues --- 0.03199 0.03211 0.03622 0.03784 0.04262 Eigenvalues --- 0.04355 0.04357 0.04438 0.04540 0.04588 Eigenvalues --- 0.04629 0.04631 0.04819 0.04845 0.04880 Eigenvalues --- 0.04892 0.04964 0.04986 0.05027 0.05154 Eigenvalues --- 0.05210 0.05265 0.05457 0.05503 0.05589 Eigenvalues --- 0.05728 0.05764 0.05913 0.05964 0.06192 Eigenvalues --- 0.06328 0.06417 0.06532 0.06648 0.06705 Eigenvalues --- 0.06779 0.06881 0.06972 0.07000 0.07064 Eigenvalues --- 0.07164 0.07178 0.07361 0.07434 0.07500 Eigenvalues --- 0.08006 0.08226 0.08497 0.09035 0.09296 Eigenvalues --- 0.09384 0.09474 0.09675 0.10120 0.10239 Eigenvalues --- 0.10309 0.10696 0.10748 0.10788 0.10818 Eigenvalues --- 0.11072 0.11257 0.11500 0.11883 0.12552 Eigenvalues --- 0.13186 0.14629 0.14812 0.15203 0.15798 Eigenvalues --- 0.15912 0.15925 0.15973 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16004 Eigenvalues --- 0.16011 0.16021 0.16037 0.16251 0.16578 Eigenvalues --- 0.16810 0.16896 0.17059 0.17500 0.17770 Eigenvalues --- 0.18752 0.18871 0.19280 0.19424 0.19602 Eigenvalues --- 0.19695 0.19883 0.20127 0.20371 0.21152 Eigenvalues --- 0.21321 0.21723 0.22998 0.23449 0.24066 Eigenvalues --- 0.24529 0.24936 0.24971 0.24985 0.24992 Eigenvalues --- 0.24999 0.25000 0.25082 0.25118 0.25247 Eigenvalues --- 0.25341 0.25775 0.26107 0.26500 0.26664 Eigenvalues --- 0.26778 0.27441 0.27507 0.27591 0.27697 Eigenvalues --- 0.27736 0.27902 0.28040 0.28373 0.28771 Eigenvalues --- 0.30167 0.30372 0.30501 0.30560 0.30618 Eigenvalues --- 0.30681 0.30747 0.30777 0.30824 0.30840 Eigenvalues --- 0.30867 0.30888 0.30978 0.31024 0.31105 Eigenvalues --- 0.31134 0.31144 0.31164 0.31288 0.31409 Eigenvalues --- 0.31508 0.31596 0.31720 0.31781 0.31832 Eigenvalues --- 0.31914 0.31938 0.31946 0.31951 0.32131 Eigenvalues --- 0.32380 0.33501 0.33646 0.34393 0.35947 Eigenvalues --- 0.37918 0.38197 0.38665 0.39863 0.40623 Eigenvalues --- 0.40693 0.40782 0.40869 0.41225 0.41770 Eigenvalues --- 0.41980 0.42160 0.42290 0.42353 0.42713 Eigenvalues --- 0.42852 0.43297 0.43590 0.43734 0.44074 Eigenvalues --- 0.44315 0.44553 0.44635 0.44907 0.46144 Eigenvalues --- 0.46773 0.51610 0.52007 0.52721 0.53021 Eigenvalues --- 0.53193 0.53247 0.53368 0.53559 0.53793 Eigenvalues --- 0.53900 0.53992 0.54006 0.54037 0.54161 Eigenvalues --- 0.54387 0.76047 0.89532 0.89752 0.90259 Eigenvalues --- 0.91730 RFO step: Lambda=-1.46324057D-03 EMin= 2.28486094D-03 Quartic linear search produced a step of -0.02819. Iteration 1 RMS(Cart)= 0.08010942 RMS(Int)= 0.00116787 Iteration 2 RMS(Cart)= 0.00211707 RMS(Int)= 0.00002385 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00002380 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002380 ITry= 1 IFail=0 DXMaxC= 4.67D-01 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53845 -0.00011 0.00001 -0.00114 -0.00111 2.53734 R2 2.59619 -0.00122 -0.00002 -0.00138 -0.00140 2.59479 R3 2.85537 -0.00120 0.00000 -0.00194 -0.00195 2.85342 R4 2.89247 -0.00094 -0.00003 -0.00144 -0.00147 2.89100 R5 2.07046 -0.00029 -0.00001 -0.00050 -0.00051 2.06995 R6 2.77542 -0.00136 -0.00007 0.00096 0.00088 2.77630 R7 2.60916 -0.00078 0.00006 -0.00402 -0.00397 2.60519 R8 2.90929 -0.00015 -0.00001 0.00037 0.00035 2.90964 R9 2.06548 -0.00032 0.00000 -0.00139 -0.00139 2.06409 R10 2.67136 -0.00033 0.00001 -0.00090 -0.00089 2.67047 R11 2.84654 -0.00018 0.00001 -0.00092 -0.00090 2.84564 R12 2.07839 -0.00009 0.00001 -0.00103 -0.00102 2.07738 R13 2.70719 0.00039 -0.00001 0.00141 0.00140 2.70859 R14 2.05109 -0.00027 0.00000 -0.00089 -0.00089 2.05020 R15 2.72050 0.00002 0.00003 -0.00102 -0.00100 2.71950 R16 1.83515 0.00011 0.00000 0.00034 0.00034 1.83549 R17 1.83321 0.00008 0.00000 0.00028 0.00028 1.83349 R18 2.54310 -0.00087 -0.00003 -0.00018 -0.00021 2.54289 R19 2.28839 0.00012 0.00000 -0.00025 -0.00025 2.28815 R20 2.72256 -0.00003 -0.00004 0.00237 0.00233 2.72488 R21 2.06078 0.00047 0.00000 0.00063 0.00063 2.06141 R22 2.06364 -0.00020 0.00000 -0.00079 -0.00080 2.06284 R23 2.06994 -0.00069 0.00002 -0.00306 -0.00303 2.06690 R24 2.89092 0.00025 0.00002 -0.00069 -0.00067 2.89025 R25 2.08357 -0.00068 -0.00001 -0.00167 -0.00168 2.08189 R26 2.69888 0.00019 0.00002 -0.00076 -0.00073 2.69815 R27 2.88211 -0.00004 -0.00001 0.00016 0.00015 2.88226 R28 2.91468 0.00018 0.00000 0.00029 0.00029 2.91498 R29 2.06597 -0.00002 -0.00001 -0.00035 -0.00036 2.06561 R30 2.65562 0.00103 0.00005 -0.00006 0.00000 2.65562 R31 2.69603 0.00045 0.00000 0.00072 0.00072 2.69675 R32 2.91737 -0.00002 -0.00001 0.00085 0.00083 2.91821 R33 2.06751 -0.00027 0.00001 -0.00170 -0.00169 2.06582 R34 2.67669 -0.00037 -0.00003 0.00044 0.00041 2.67710 R35 2.90775 -0.00052 -0.00001 -0.00103 -0.00106 2.90669 R36 2.07463 -0.00042 -0.00001 -0.00131 -0.00132 2.07331 R37 2.66922 -0.00007 0.00000 0.00006 0.00006 2.66928 R38 2.06826 -0.00015 0.00000 -0.00102 -0.00102 2.06724 R39 2.71447 -0.00071 -0.00003 0.00014 0.00011 2.71458 R40 1.83666 0.00022 -0.00001 0.00077 0.00076 1.83741 R41 1.84043 0.00003 -0.00001 0.00063 0.00062 1.84105 R42 2.52612 -0.00040 0.00001 -0.00153 -0.00151 2.52461 R43 2.29539 -0.00036 0.00000 -0.00067 -0.00067 2.29472 R44 2.72391 -0.00006 0.00000 0.00019 0.00018 2.72409 R45 2.06596 -0.00023 0.00000 -0.00109 -0.00108 2.06488 R46 2.06532 -0.00023 0.00000 -0.00107 -0.00107 2.06425 R47 2.05995 -0.00030 0.00000 -0.00136 -0.00136 2.05859 R48 2.91159 -0.00093 -0.00005 -0.00089 -0.00093 2.91065 R49 2.07058 -0.00024 0.00002 -0.00215 -0.00213 2.06845 R50 2.70972 -0.00064 0.00001 -0.00246 -0.00245 2.70727 R51 2.87366 0.00026 0.00001 0.00022 0.00023 2.87389 R52 2.93871 -0.00072 0.00002 -0.00106 -0.00105 2.93767 R53 2.06544 -0.00020 0.00001 -0.00124 -0.00124 2.06420 R54 2.69768 -0.00014 -0.00005 0.00209 0.00204 2.69972 R55 2.65732 -0.00036 0.00001 -0.00130 -0.00129 2.65603 R56 2.90381 -0.00022 0.00003 -0.00166 -0.00163 2.90218 R57 2.07503 -0.00008 -0.00001 -0.00043 -0.00044 2.07459 R58 2.67322 -0.00021 0.00003 -0.00149 -0.00146 2.67176 R59 2.96134 0.00009 0.00012 -0.00488 -0.00476 2.95658 R60 2.06808 -0.00026 -0.00002 -0.00058 -0.00060 2.06748 R61 2.69136 0.00016 -0.00004 0.00205 0.00201 2.69336 R62 2.06325 -0.00019 0.00000 -0.00106 -0.00106 2.06219 R63 2.70454 -0.00100 0.00002 -0.00294 -0.00293 2.70162 R64 1.84038 0.00078 -0.00001 0.00187 0.00186 1.84224 R65 1.83407 0.00041 0.00001 0.00043 0.00044 1.83450 R66 2.53148 0.00014 0.00005 -0.00225 -0.00220 2.52927 R67 2.29200 -0.00114 -0.00002 -0.00038 -0.00040 2.29159 R68 2.73733 0.00046 -0.00005 0.00310 0.00306 2.74039 R69 2.06523 -0.00033 0.00001 -0.00151 -0.00150 2.06373 R70 2.06406 -0.00028 0.00001 -0.00166 -0.00165 2.06241 R71 2.05997 -0.00025 0.00000 -0.00117 -0.00116 2.05881 R72 2.91511 -0.00013 -0.00002 0.00075 0.00073 2.91584 R73 2.07260 -0.00051 0.00000 -0.00181 -0.00181 2.07079 R74 2.70345 0.00038 0.00001 -0.00004 -0.00002 2.70343 R75 2.92059 0.00130 -0.00001 0.00382 0.00382 2.92441 R76 2.93064 -0.00006 0.00002 -0.00065 -0.00063 2.93001 R77 2.07009 -0.00007 0.00000 -0.00080 -0.00079 2.06930 R78 2.74283 -0.00001 -0.00006 0.00244 0.00238 2.74521 R79 2.60608 -0.00095 0.00006 -0.00422 -0.00417 2.60191 R80 2.91205 -0.00015 0.00000 0.00056 0.00056 2.91261 R81 2.07423 -0.00039 0.00001 -0.00187 -0.00185 2.07238 R82 2.69931 0.00066 -0.00004 0.00297 0.00293 2.70224 R83 2.90809 0.00016 -0.00002 0.00084 0.00082 2.90890 R84 2.07238 -0.00033 0.00000 -0.00150 -0.00150 2.07089 R85 2.66292 0.00109 -0.00001 0.00227 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-0.00017 -0.00004 0.00374 0.00369 -1.16484 D158 0.85615 0.00020 -0.00013 0.01350 0.01336 0.86951 D159 -1.17093 -0.00012 -0.00021 0.00801 0.00780 -1.16313 D160 0.92027 0.00015 -0.00012 0.00947 0.00935 0.92961 D161 2.94495 0.00052 -0.00020 0.01923 0.01902 2.96397 D162 1.13758 -0.00012 0.00020 -0.01634 -0.01614 1.12144 D163 -3.02136 -0.00035 0.00023 -0.01845 -0.01823 -3.03959 D164 -0.96454 -0.00011 0.00018 -0.01471 -0.01453 -0.97907 D165 -2.42690 0.00010 0.00056 -0.00750 -0.00693 -2.43383 D166 -0.37264 0.00047 0.00054 -0.00359 -0.00306 -0.37570 D167 1.74989 -0.00007 0.00053 -0.00928 -0.00875 1.74114 D168 1.77565 -0.00009 0.00053 -0.01158 -0.01105 1.76460 D169 -2.45327 0.00029 0.00051 -0.00768 -0.00718 -2.46045 D170 -0.33074 -0.00026 0.00050 -0.01337 -0.01287 -0.34361 D171 -0.29177 -0.00052 0.00059 -0.01997 -0.01938 -0.31115 D172 1.76249 -0.00015 0.00056 -0.01607 -0.01551 1.74699 D173 -2.39816 -0.00069 0.00055 -0.02176 -0.02120 -2.41936 D174 1.81050 0.00036 -0.00144 0.07441 0.07300 1.88349 D175 -0.34761 0.00038 -0.00148 0.08420 0.08270 -0.26491 D176 -2.43626 0.00027 -0.00151 0.08117 0.07966 -2.35660 D177 2.73315 -0.00099 -0.00029 -0.01478 -0.01506 2.71809 D178 -1.44409 -0.00061 -0.00033 -0.01363 -0.01397 -1.45806 D179 0.66273 -0.00049 -0.00033 -0.01159 -0.01192 0.65081 D180 -3.03845 -0.00196 -0.00117 -0.05384 -0.05504 -3.09349 D181 0.08338 -0.00082 0.00081 -0.04124 -0.04040 0.04297 D182 -1.07424 0.00009 -0.00043 0.02115 0.02072 -1.05352 D183 1.03800 0.00004 -0.00049 0.02311 0.02262 1.06062 D184 3.12161 0.00021 -0.00045 0.02305 0.02260 -3.13898 D185 -2.60397 -0.00012 -0.00042 0.00603 0.00562 -2.59836 D186 1.55435 -0.00001 -0.00031 0.00623 0.00593 1.56027 D187 -0.53726 -0.00012 -0.00035 0.00531 0.00496 -0.53230 D188 1.64648 0.00030 -0.00037 0.00953 0.00916 1.65564 D189 -0.47839 0.00040 -0.00026 0.00973 0.00947 -0.46892 D190 -2.56999 0.00029 -0.00031 0.00881 0.00851 -2.56149 D191 -0.53478 -0.00064 -0.00040 -0.00052 -0.00092 -0.53570 D192 -2.65964 -0.00054 -0.00029 -0.00033 -0.00061 -2.66025 D193 1.53194 -0.00065 -0.00034 -0.00125 -0.00158 1.53036 D194 -0.61964 -0.00032 0.00025 -0.01162 -0.01137 -0.63101 D195 -2.68484 -0.00002 0.00029 -0.00732 -0.00702 -2.69186 D196 1.59220 -0.00028 0.00028 -0.00601 -0.00573 1.58647 D197 2.43205 0.00016 -0.00033 0.01903 0.01870 2.45074 D198 -0.73291 0.00022 -0.00034 0.01773 0.01739 -0.71552 D199 -1.76936 -0.00022 -0.00033 0.01346 0.01314 -1.75623 D200 1.34887 -0.00016 -0.00034 0.01216 0.01182 1.36069 D201 0.21494 0.00012 -0.00034 0.01440 0.01405 0.22899 D202 -2.95002 0.00018 -0.00036 0.01310 0.01274 -2.93728 D203 1.58404 -0.00008 0.00011 -0.01458 -0.01447 1.56957 D204 -0.50840 -0.00009 0.00012 -0.01481 -0.01468 -0.52308 D205 -2.61416 0.00005 0.00011 -0.01326 -0.01315 -2.62731 D206 -0.52044 -0.00001 0.00001 -0.00873 -0.00871 -0.52915 D207 -2.61288 -0.00002 0.00003 -0.00896 -0.00892 -2.62181 D208 1.56455 0.00013 0.00001 -0.00741 -0.00739 1.55715 D209 -2.59779 -0.00005 0.00008 -0.01117 -0.01109 -2.60888 D210 1.59295 -0.00005 0.00009 -0.01140 -0.01131 1.58164 D211 -0.51280 0.00009 0.00008 -0.00986 -0.00978 -0.52258 D212 1.16168 0.00026 -0.00012 0.01143 0.01131 1.17299 D213 -0.96414 0.00010 -0.00019 0.01443 0.01423 -0.94991 D214 -2.99534 0.00005 -0.00014 0.01080 0.01066 -2.98468 D215 0.81176 -0.00036 0.00086 -0.05660 -0.05575 0.75601 D216 2.94817 -0.00032 0.00084 -0.05392 -0.05308 2.89509 D217 -1.28706 -0.00055 0.00084 -0.05410 -0.05325 -1.34031 D218 -0.51926 0.00018 -0.00004 0.00841 0.00837 -0.51089 D219 1.52259 0.00006 -0.00002 0.00669 0.00668 1.52927 D220 -2.73383 0.00009 0.00002 0.00648 0.00651 -2.72732 D221 1.57243 -0.00002 -0.00007 0.00707 0.00700 1.57943 D222 -2.66890 -0.00014 -0.00005 0.00536 0.00530 -2.66359 D223 -0.64213 -0.00011 -0.00001 0.00514 0.00513 -0.63700 D224 -2.62687 0.00028 -0.00009 0.01104 0.01095 -2.61592 D225 -0.58502 0.00017 -0.00007 0.00933 0.00926 -0.57576 D226 1.44175 0.00020 -0.00003 0.00912 0.00909 1.45084 D227 1.57630 0.00051 -0.00150 0.08880 0.08731 1.66360 D228 -2.57483 0.00044 -0.00151 0.08879 0.08727 -2.48756 D229 -0.51032 0.00082 -0.00151 0.09247 0.09096 -0.41936 D230 -1.04587 0.00008 0.00017 -0.00600 -0.00584 -1.05171 D231 1.04192 -0.00016 0.00016 -0.00802 -0.00787 1.03405 D232 3.13371 -0.00028 0.00018 -0.00875 -0.00857 3.12514 D233 -3.07935 0.00028 0.00016 -0.00397 -0.00380 -3.08315 D234 -0.99155 0.00004 0.00015 -0.00599 -0.00584 -0.99739 D235 1.10024 -0.00008 0.00017 -0.00671 -0.00654 1.09370 D236 1.16986 0.00026 0.00015 -0.00502 -0.00487 1.16499 D237 -3.02553 0.00001 0.00014 -0.00704 -0.00690 -3.03243 D238 -0.93374 -0.00010 0.00016 -0.00777 -0.00761 -0.94135 D239 1.02885 -0.00015 0.00015 -0.00823 -0.00809 1.02076 D240 -1.16856 -0.00016 0.00022 -0.01068 -0.01045 -1.17901 D241 3.06411 -0.00020 0.00019 -0.01024 -0.01004 3.05406 D242 -0.01434 0.00013 -0.00012 0.00661 0.00648 -0.00785 D243 -3.13277 0.00006 -0.00011 0.00788 0.00777 -3.12500 Item Value Threshold Converged? Maximum Force 0.003936 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.467188 0.001800 NO RMS Displacement 0.079894 0.001200 NO Predicted change in Energy=-8.380005D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 18:28:48 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 -7.368299 0.666550 0.870911 2 6 0 -5.538910 -0.017366 -0.529258 3 6 0 -6.383288 0.406442 -1.732525 4 6 0 -7.837502 -0.030899 -1.478125 5 6 0 -8.257858 0.342172 -0.081092 6 1 0 -6.009248 -0.111887 -2.618232 7 1 0 -8.473623 0.494326 -2.204727 8 1 0 -9.310200 0.376502 0.180527 9 1 0 -5.660679 -1.088002 -0.332419 10 8 0 -6.011968 0.703661 0.660178 11 8 0 -4.220911 0.343696 -0.711126 12 8 0 -6.285942 1.791626 -1.994800 13 1 0 -6.453935 2.268065 -1.165221 14 8 0 -7.878190 -1.445331 -1.706460 15 1 0 -8.720759 -1.784401 -1.365176 16 6 0 -7.831895 1.095229 2.242520 17 8 0 -7.090324 0.797778 3.325265 18 8 0 -8.857504 1.726579 2.367595 19 6 0 -6.074834 -0.225872 3.336692 20 1 0 -5.110294 0.178686 3.026937 21 1 0 -6.026031 -0.561125 4.374400 22 1 0 -6.354140 -1.071141 2.701231 23 6 0 -2.228915 -1.022583 -0.785099 24 6 0 -0.856158 0.911649 -0.996781 25 6 0 -1.720058 1.722821 -0.009308 26 6 0 -2.511952 0.788404 0.931157 27 6 0 -3.231749 -0.297929 0.114030 28 1 0 -1.490285 -1.530342 -0.144529 29 1 0 -2.431303 2.310964 -0.595205 30 1 0 -1.801570 0.291603 1.603676 31 1 0 -3.715344 -1.015602 0.783194 32 1 0 -0.466287 1.551545 -1.792610 33 8 0 -1.564147 -0.107421 -1.656404 34 8 0 0.230587 0.400842 -0.225705 35 8 0 -0.920214 2.650784 0.702067 36 1 0 -0.199938 2.137197 1.105592 37 8 0 -3.402749 1.496105 1.768333 38 1 0 -4.190300 1.717273 1.239184 39 6 0 -2.907288 -2.108651 -1.613696 40 8 0 -2.207063 -2.428610 -2.705538 41 8 0 -3.923264 -2.668620 -1.254827 42 6 0 -2.759867 -3.494590 -3.503095 43 1 0 -2.809694 -4.418541 -2.921892 44 1 0 -3.763294 -3.230955 -3.844958 45 1 0 -2.080068 -3.604657 -4.347169 46 6 0 2.600893 0.584450 -0.613247 47 6 0 3.654895 -1.126939 0.623795 48 6 0 2.938917 -2.080382 -0.373671 49 6 0 1.461516 -1.684800 -0.512871 50 6 0 1.315705 -0.191729 -0.957070 51 1 0 3.361083 0.352016 -1.365697 52 1 0 2.979623 -3.091374 0.052313 53 1 0 1.001885 -2.329766 -1.267680 54 1 0 1.122063 -0.130318 -2.029258 55 1 0 3.590044 -1.511166 1.644257 56 8 0 3.045002 0.163644 0.682172 57 8 0 4.995703 -1.006601 0.219801 58 8 0 3.519404 -2.050000 -1.662483 59 1 0 4.427663 -2.392635 -1.572821 60 8 0 0.804717 -1.937427 0.726556 61 1 0 0.622350 -1.074258 1.131636 62 6 0 2.338793 2.080812 -0.684180 63 8 0 2.460945 2.717823 0.486590 64 8 0 2.041593 2.607247 -1.735407 65 6 0 2.152880 4.134314 0.446737 66 1 0 2.823274 4.648011 -0.245597 67 1 0 1.116398 4.272172 0.133995 68 1 0 2.305064 4.486148 1.466543 69 6 0 7.318726 -1.508432 0.576118 70 6 0 7.437586 0.733125 -0.326161 71 6 0 6.636931 1.377486 0.834782 72 6 0 6.200421 0.336707 1.884451 73 6 0 6.002473 -1.044382 1.234120 74 1 0 7.899992 -2.062088 1.322045 75 1 0 5.740473 1.850834 0.416507 76 1 0 7.021956 0.249345 2.604430 77 1 0 5.709447 -1.768270 2.002597 78 1 0 6.773010 0.413734 -1.135735 79 8 0 8.160191 -0.423680 0.173823 80 8 0 8.361163 1.603884 -0.859602 81 1 0 8.776133 2.034702 -0.086802 82 8 0 7.450954 2.348968 1.496892 83 1 0 7.251692 3.218965 1.119474 84 8 0 5.073619 0.752916 2.623492 85 1 0 4.341153 0.918517 1.997759 86 6 0 7.085952 -2.465936 -0.617136 87 8 0 7.914201 -2.245168 -1.644756 88 8 0 6.256812 -3.347917 -0.618706 89 1 0 8.489882 -1.491220 -1.384110 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1285200 0.0230248 0.0214622 Leave Link 202 at Sat Mar 29 18:28:48 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 7762.9860102002 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 18:28:48 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= 713 713 713 713 713 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 18:28:51 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 18:28:51 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_Geom9-213031/Gau-37574.chk" B after Tr= 0.004303 0.000315 0.009473 Rot= 0.999999 0.001096 -0.000243 0.000481 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= -2856.87562367278 Leave Link 401 at Sat Mar 29 18:28:56 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= -2856.94281833644 DIIS: error= 2.68D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94281833644 IErMin= 1 ErrMin= 2.68D-03 ErrMax= 2.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-02 BMatP= 1.64D-02 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.68D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.388 Goal= None Shift= 0.000 GapD= 1.388 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.55D-04 MaxDP=1.56D-02 OVMax= 2.46D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.54D-04 CP: 1.00D+00 E= -2856.97172128384 Delta-E= -0.028902947402 Rises=F Damp=F DIIS: error= 3.67D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97172128384 IErMin= 2 ErrMin= 3.67D-04 ErrMax= 3.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-04 BMatP= 1.64D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.67D-03 Coeff-Com: -0.550D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.548D-01 0.105D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=5.09D-05 MaxDP=3.89D-03 DE=-2.89D-02 OVMax= 8.59D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.79D-05 CP: 9.99D-01 1.07D+00 E= -2856.97167742784 Delta-E= 0.000043855996 Rises=F Damp=F DIIS: error= 4.53D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97172128384 IErMin= 2 ErrMin= 3.67D-04 ErrMax= 4.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-04 BMatP= 3.17D-04 IDIUse=3 WtCom= 3.20D-01 WtEn= 6.80D-01 Coeff-Com: -0.466D-01 0.644D+00 0.403D+00 Coeff-En: 0.000D+00 0.534D+00 0.466D+00 Coeff: -0.149D-01 0.569D+00 0.446D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.36D-05 MaxDP=3.60D-03 DE= 4.39D-05 OVMax= 8.01D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.57D-05 CP: 1.00D+00 1.08D+00 3.84D-01 E= -2856.97207838332 Delta-E= -0.000400955474 Rises=F Damp=F DIIS: error= 2.26D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97207838332 IErMin= 4 ErrMin= 2.26D-04 ErrMax= 2.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-05 BMatP= 3.17D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03 Coeff-Com: -0.169D-01 0.193D+00 0.287D+00 0.537D+00 Coeff-En: 0.000D+00 0.000D+00 0.135D+00 0.865D+00 Coeff: -0.169D-01 0.192D+00 0.287D+00 0.538D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.14D-03 DE=-4.01D-04 OVMax= 2.61D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.34D-06 CP: 1.00D+00 1.08D+00 5.10D-01 6.13D-01 E= -2856.97213717370 Delta-E= -0.000058790387 Rises=F Damp=F DIIS: error= 6.18D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97213717370 IErMin= 5 ErrMin= 6.18D-05 ErrMax= 6.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-06 BMatP= 7.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-02 0.543D-01 0.140D+00 0.342D+00 0.469D+00 Coeff: -0.566D-02 0.543D-01 0.140D+00 0.342D+00 0.469D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=3.13D-04 DE=-5.88D-05 OVMax= 3.05D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97196326069 Delta-E= 0.000173913013 Rises=F Damp=F DIIS: error= 6.32D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97196326069 IErMin= 1 ErrMin= 6.32D-05 ErrMax= 6.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-06 BMatP= 7.07D-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=2.90D-06 MaxDP=3.13D-04 DE= 1.74D-04 OVMax= 2.69D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.26D-05 CP: 1.00D+00 E= -2856.97196899132 Delta-E= -0.000005730630 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97196899132 IErMin= 2 ErrMin= 3.44D-05 ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 7.07D-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= 0.206 Goal= None Shift= 0.000 RMSDP=2.65D-06 MaxDP=3.74D-04 DE=-5.73D-06 OVMax= 3.98D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.64D-06 CP: 1.00D+00 1.00D+00 E= -2856.97196773252 Delta-E= 0.000001258801 Rises=F Damp=F DIIS: error= 6.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97196899132 IErMin= 2 ErrMin= 3.44D-05 ErrMax= 6.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-06 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-02 0.614D+00 0.389D+00 Coeff: -0.303D-02 0.614D+00 0.389D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=2.60D-04 DE= 1.26D-06 OVMax= 2.82D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.75D-07 CP: 1.00D+00 1.01D+00 3.96D-01 E= -2856.97196982262 Delta-E= -0.000002090101 Rises=F Damp=F DIIS: error= 5.12D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97196982262 IErMin= 4 ErrMin= 5.12D-06 ErrMax= 5.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-08 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-02 0.364D+00 0.241D+00 0.401D+00 Coeff: -0.525D-02 0.364D+00 0.241D+00 0.401D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.13D-07 MaxDP=2.21D-05 DE=-2.09D-06 OVMax= 3.18D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 1.00D+00 1.01D+00 4.05D-01 5.46D-01 E= -2856.97196985207 Delta-E= -0.000000029448 Rises=F Damp=F DIIS: error= 7.09D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97196985207 IErMin= 5 ErrMin= 7.09D-07 ErrMax= 7.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 4.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-02 0.131D+00 0.881D-01 0.197D+00 0.586D+00 Coeff: -0.234D-02 0.131D+00 0.881D-01 0.197D+00 0.586D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.84D-08 MaxDP=3.68D-06 DE=-2.94D-08 OVMax= 4.38D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.03D-08 CP: 1.00D+00 1.01D+00 4.04D-01 5.58D-01 7.90D-01 E= -2856.97196985298 Delta-E= -0.000000000917 Rises=F Damp=F DIIS: error= 2.80D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97196985298 IErMin= 6 ErrMin= 2.80D-07 ErrMax= 2.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.610D-03 0.280D-01 0.194D-01 0.560D-01 0.290D+00 0.607D+00 Coeff: -0.610D-03 0.280D-01 0.194D-01 0.560D-01 0.290D+00 0.607D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=1.49D-06 DE=-9.17D-10 OVMax= 1.71D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 1.01D+00 4.05D-01 5.63D-01 8.30D-01 CP: 7.99D-01 E= -2856.97196985271 Delta-E= 0.000000000271 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.97196985298 IErMin= 7 ErrMin= 1.94D-07 ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-11 BMatP= 1.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-04-0.131D-02-0.442D-03 0.682D-02 0.102D+00 0.395D+00 Coeff-Com: 0.498D+00 Coeff: -0.530D-04-0.131D-02-0.442D-03 0.682D-02 0.102D+00 0.395D+00 Coeff: 0.498D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=7.25D-09 MaxDP=9.66D-07 DE= 2.71D-10 OVMax= 1.08D-06 SCF Done: E(RB3LYP) = -2856.97196985 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0086 KE= 2.832511393208D+03 PE=-2.221790244715D+04 EE= 8.765433073889D+03 Leave Link 502 at Sat Mar 29 18:31:59 2014, MaxMem= 1048576000 cpu: 1453.0 (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 18:31:59 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 18:31:59 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 18:32:54 2014, MaxMem= 1048576000 cpu: 438.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.38518215D+00-6.44953533D-01-1.39872079D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000781418 -0.000601288 0.000029355 2 6 -0.001810257 0.000483831 0.001452308 3 6 0.000360654 0.000119807 0.000713848 4 6 -0.000007752 0.000269844 0.000469907 5 6 0.000132445 -0.000349304 -0.000124146 6 1 0.000037560 -0.000044977 -0.000235895 7 1 0.000131758 0.000088420 -0.000389436 8 1 -0.000186850 -0.000024240 -0.000135040 9 1 0.000104700 0.000120435 -0.000343843 10 8 -0.001401836 -0.000478356 0.000067584 11 8 0.001160984 0.000868109 -0.001207707 12 8 -0.000088331 0.000101021 -0.000209474 13 1 -0.000146655 -0.000291889 -0.000018718 14 8 -0.000068590 -0.000118726 -0.000104014 15 1 0.000054912 0.000160013 0.000068189 16 6 0.001022068 0.002026088 -0.000910889 17 8 0.000337416 -0.000531798 -0.000033927 18 8 -0.000027046 -0.001127714 0.000783324 19 6 -0.000439660 0.000165047 0.000104624 20 1 -0.000124539 0.001053578 -0.000270994 21 1 -0.000138466 0.000060888 0.000106738 22 1 -0.000231101 -0.000187275 -0.000478139 23 6 -0.000221418 0.000884351 -0.000051816 24 6 -0.000422565 0.000430892 -0.000135157 25 6 0.000669952 -0.000205041 0.000820174 26 6 -0.000674618 0.000466223 -0.000523497 27 6 -0.000802011 -0.000049167 0.000452235 28 1 0.000105650 -0.000127956 -0.000092658 29 1 -0.000354370 0.000049510 -0.000178737 30 1 0.000138474 -0.000153770 0.000096088 31 1 0.000339843 -0.000209149 0.000341761 32 1 0.000185795 0.000229585 -0.000152883 33 8 0.000428912 -0.000307395 0.000023121 34 8 0.000386866 -0.000281047 -0.000328415 35 8 -0.000159745 0.000171498 -0.000801852 36 1 0.000276749 0.000480208 -0.000228297 37 8 0.000532011 -0.000552626 0.000076638 38 1 0.000150868 -0.000583311 0.000389698 39 6 0.002076915 -0.001510114 0.001864069 40 8 -0.000722437 0.000299654 -0.000310934 41 8 -0.000589725 -0.000207404 -0.001184285 42 6 0.000016519 0.000118518 -0.000106056 43 1 0.000026044 -0.000070444 0.000148319 44 1 -0.000110815 0.000019670 -0.000087193 45 1 0.000087268 -0.000006117 -0.000152731 46 6 -0.001105204 -0.000506334 0.001071686 47 6 -0.001051753 -0.000073549 0.000338304 48 6 0.000145873 -0.000033334 0.000156728 49 6 -0.000206477 -0.000183575 0.000058590 50 6 -0.000032453 0.000385498 0.000548150 51 1 0.000330892 0.000107971 -0.000112875 52 1 0.000153287 -0.000133958 -0.000113007 53 1 0.000057918 -0.000062892 -0.000334413 54 1 -0.000210181 0.000144617 -0.000159694 55 1 -0.000061715 0.000173183 0.000080480 56 8 0.000811415 0.000490542 -0.001133359 57 8 0.000523346 0.001486527 0.000377414 58 8 -0.000353524 -0.000202968 -0.000280188 59 1 -0.000639111 -0.000185430 0.000457570 60 8 0.001038695 -0.000626452 0.000123563 61 1 -0.000612936 0.000308608 -0.000524998 62 6 0.000951722 -0.000720160 -0.000987871 63 8 0.000049415 0.000752551 0.000440452 64 8 -0.000794182 0.000730218 0.000475323 65 6 0.000078600 -0.001047681 0.000060546 66 1 0.000029002 -0.000103766 -0.000340467 67 1 -0.000268885 -0.000087920 0.000473569 68 1 -0.000136916 0.000000853 0.000116656 69 6 -0.000184025 0.000459206 -0.000171857 70 6 0.000191934 -0.000080456 -0.000338459 71 6 -0.000681208 -0.000695518 0.000904874 72 6 0.000202406 -0.000052613 -0.000626284 73 6 -0.000373561 -0.000466249 -0.000193449 74 1 0.000265561 -0.000052826 0.000113247 75 1 0.000260230 0.000261373 -0.000515039 76 1 0.000067329 0.000244431 0.000129309 77 1 -0.000054782 0.000021649 0.000157275 78 1 -0.000406530 -0.000176947 0.000039186 79 8 0.000355956 -0.000624919 -0.000093376 80 8 0.000098908 -0.000584882 0.000394450 81 1 0.000015590 0.000366164 0.000158108 82 8 0.001191564 0.000418604 -0.001338768 83 1 -0.000643208 0.000041398 0.000835830 84 8 0.000110083 -0.000001400 -0.000087433 85 1 -0.000366839 -0.000736083 0.000344834 86 6 0.000439719 0.000179136 0.000897483 87 8 0.000368089 0.000116646 0.000057683 88 8 0.000053628 -0.000191635 -0.000371899 89 1 -0.000424665 0.000294291 -0.000299123 ------------------------------------------------------------------- Cartesian Forces: Max 0.002076915 RMS 0.000531464 Leave Link 716 at Sat Mar 29 18:32:54 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 0.002059089 RMS 0.000528137 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 = .52814D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -2.78D-04 DEPred=-8.38D-04 R= 3.32D-01 Trust test= 3.32D-01 RLast= 3.89D-01 DXMaxT set to 6.00D-01 ITU= 0 0 -1 1 1 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00274 0.00326 0.00381 0.00480 0.00499 Eigenvalues --- 0.00515 0.00537 0.00559 0.00602 0.00649 Eigenvalues --- 0.00828 0.00960 0.01017 0.01086 0.01115 Eigenvalues --- 0.01231 0.01262 0.01276 0.01304 0.01318 Eigenvalues --- 0.01355 0.01385 0.01416 0.01431 0.01452 Eigenvalues --- 0.01483 0.01493 0.01519 0.01536 0.01573 Eigenvalues --- 0.01582 0.01600 0.01610 0.01703 0.01785 Eigenvalues --- 0.01850 0.01910 0.02158 0.02229 0.02243 Eigenvalues --- 0.02293 0.02537 0.02836 0.02956 0.03064 Eigenvalues --- 0.03206 0.03233 0.03627 0.03845 0.04291 Eigenvalues --- 0.04341 0.04363 0.04417 0.04474 0.04591 Eigenvalues --- 0.04629 0.04665 0.04832 0.04848 0.04857 Eigenvalues --- 0.04911 0.04947 0.05048 0.05067 0.05186 Eigenvalues --- 0.05233 0.05282 0.05486 0.05547 0.05630 Eigenvalues --- 0.05718 0.05873 0.05948 0.06050 0.06288 Eigenvalues --- 0.06334 0.06367 0.06565 0.06665 0.06720 Eigenvalues --- 0.06791 0.06901 0.06995 0.07047 0.07078 Eigenvalues --- 0.07150 0.07217 0.07434 0.07459 0.07552 Eigenvalues --- 0.07995 0.08210 0.08441 0.08893 0.09312 Eigenvalues --- 0.09377 0.09507 0.09672 0.10094 0.10238 Eigenvalues --- 0.10306 0.10693 0.10751 0.10755 0.10837 Eigenvalues --- 0.11284 0.11419 0.11822 0.12022 0.12555 Eigenvalues --- 0.13231 0.14654 0.14945 0.15239 0.15774 Eigenvalues --- 0.15907 0.15918 0.15971 0.15975 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16015 0.16038 0.16217 0.16263 0.16651 Eigenvalues --- 0.16829 0.16889 0.17047 0.17438 0.17796 Eigenvalues --- 0.18750 0.19156 0.19373 0.19494 0.19616 Eigenvalues --- 0.19711 0.19843 0.20165 0.20386 0.20705 Eigenvalues --- 0.21355 0.22160 0.23342 0.23604 0.24002 Eigenvalues --- 0.24764 0.24892 0.24952 0.24983 0.24994 Eigenvalues --- 0.24997 0.24999 0.25091 0.25179 0.25305 Eigenvalues --- 0.25719 0.26096 0.26112 0.26479 0.26723 Eigenvalues --- 0.27007 0.27466 0.27596 0.27638 0.27726 Eigenvalues --- 0.27906 0.28002 0.28246 0.28373 0.28705 Eigenvalues --- 0.30178 0.30388 0.30514 0.30609 0.30676 Eigenvalues --- 0.30722 0.30754 0.30793 0.30826 0.30867 Eigenvalues --- 0.30871 0.30923 0.31019 0.31070 0.31117 Eigenvalues --- 0.31140 0.31148 0.31175 0.31311 0.31496 Eigenvalues --- 0.31548 0.31631 0.31744 0.31783 0.31881 Eigenvalues --- 0.31916 0.31939 0.31946 0.31967 0.32313 Eigenvalues --- 0.33001 0.33522 0.33713 0.35736 0.37096 Eigenvalues --- 0.38166 0.38660 0.38941 0.39882 0.40614 Eigenvalues --- 0.40773 0.40867 0.40954 0.41277 0.41961 Eigenvalues --- 0.42101 0.42282 0.42357 0.42690 0.42718 Eigenvalues --- 0.43188 0.43336 0.43578 0.43861 0.44113 Eigenvalues --- 0.44408 0.44552 0.44923 0.45659 0.46177 Eigenvalues --- 0.46886 0.51572 0.52015 0.52722 0.53021 Eigenvalues --- 0.53193 0.53246 0.53394 0.53559 0.53799 Eigenvalues --- 0.53907 0.53994 0.54032 0.54051 0.54196 Eigenvalues --- 0.54388 0.73361 0.89540 0.89756 0.90258 Eigenvalues --- 0.91254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-3.42994827D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 2.78D-04 SmlDif= 1.00D-05 RMS Error= 0.1625049004D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.62505 0.37495 Iteration 1 RMS(Cart)= 0.09042235 RMS(Int)= 0.00104925 Iteration 2 RMS(Cart)= 0.00293995 RMS(Int)= 0.00003089 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00003088 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003088 ITry= 1 IFail=0 DXMaxC= 5.28D-01 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53734 0.00009 0.00042 -0.00043 -0.00001 2.53732 R2 2.59479 -0.00127 0.00052 -0.00219 -0.00166 2.59313 R3 2.85342 -0.00034 0.00073 -0.00138 -0.00065 2.85278 R4 2.89100 -0.00037 0.00055 -0.00302 -0.00246 2.88853 R5 2.06995 -0.00019 0.00019 -0.00023 -0.00004 2.06991 R6 2.77630 -0.00024 -0.00033 0.00095 0.00063 2.77693 R7 2.60519 0.00148 0.00149 -0.00035 0.00113 2.60633 R8 2.90964 -0.00007 -0.00013 -0.00099 -0.00113 2.90852 R9 2.06409 0.00023 0.00052 -0.00011 0.00041 2.06450 R10 2.67047 -0.00016 0.00033 -0.00169 -0.00135 2.66912 R11 2.84564 -0.00024 0.00034 -0.00108 -0.00075 2.84490 R12 2.07738 0.00022 0.00038 0.00039 0.00077 2.07814 R13 2.70859 -0.00003 -0.00052 0.00044 -0.00009 2.70850 R14 2.05020 0.00015 0.00033 -0.00012 0.00021 2.05041 R15 2.71950 0.00153 0.00037 0.00200 0.00237 2.72187 R16 1.83549 -0.00013 -0.00013 -0.00001 -0.00014 1.83535 R17 1.83349 -0.00008 -0.00010 -0.00003 -0.00013 1.83336 R18 2.54289 -0.00091 0.00008 -0.00076 -0.00069 2.54220 R19 2.28815 -0.00048 0.00009 -0.00026 -0.00017 2.28798 R20 2.72488 -0.00144 -0.00087 -0.00055 -0.00142 2.72346 R21 2.06141 0.00036 -0.00024 0.00083 0.00059 2.06200 R22 2.06284 0.00008 0.00030 0.00017 0.00047 2.06331 R23 2.06690 0.00048 0.00114 -0.00108 0.00006 2.06696 R24 2.89025 0.00129 0.00025 0.00227 0.00252 2.89277 R25 2.08189 0.00008 0.00063 -0.00090 -0.00027 2.08162 R26 2.69815 0.00015 0.00027 0.00110 0.00138 2.69953 R27 2.88226 0.00053 -0.00005 0.00063 0.00058 2.88283 R28 2.91498 -0.00055 -0.00011 -0.00046 -0.00056 2.91441 R29 2.06561 0.00031 0.00014 0.00121 0.00135 2.06696 R30 2.65562 -0.00030 0.00000 0.00091 0.00093 2.65655 R31 2.69675 0.00023 -0.00027 0.00091 0.00065 2.69740 R32 2.91821 0.00004 -0.00031 -0.00106 -0.00138 2.91683 R33 2.06582 0.00035 0.00063 0.00015 0.00079 2.06661 R34 2.67710 -0.00003 -0.00015 -0.00039 -0.00055 2.67655 R35 2.90669 -0.00023 0.00040 -0.00205 -0.00167 2.90503 R36 2.07331 0.00022 0.00049 -0.00020 0.00029 2.07360 R37 2.66928 -0.00072 -0.00002 -0.00131 -0.00133 2.66795 R38 2.06724 0.00020 0.00038 0.00037 0.00076 2.06800 R39 2.71458 -0.00075 -0.00004 -0.00057 -0.00062 2.71396 R40 1.83741 -0.00014 -0.00028 0.00043 0.00015 1.83756 R41 1.84105 -0.00047 -0.00023 -0.00006 -0.00029 1.84076 R42 2.52461 -0.00004 0.00057 -0.00096 -0.00039 2.52422 R43 2.29472 0.00024 0.00025 -0.00008 0.00017 2.29489 R44 2.72409 0.00006 -0.00007 0.00018 0.00011 2.72421 R45 2.06488 0.00014 0.00041 -0.00013 0.00028 2.06516 R46 2.06425 0.00013 0.00040 -0.00014 0.00026 2.06451 R47 2.05859 0.00017 0.00051 -0.00020 0.00031 2.05889 R48 2.91065 -0.00070 0.00035 -0.00155 -0.00121 2.90945 R49 2.06845 0.00028 0.00080 -0.00055 0.00025 2.06870 R50 2.70727 -0.00074 0.00092 -0.00268 -0.00178 2.70550 R51 2.87389 -0.00046 -0.00009 -0.00083 -0.00092 2.87297 R52 2.93767 0.00076 0.00039 -0.00080 -0.00040 2.93727 R53 2.06420 0.00002 0.00046 -0.00035 0.00011 2.06431 R54 2.69972 -0.00020 -0.00076 0.00084 0.00008 2.69980 R55 2.65603 0.00088 0.00048 -0.00060 -0.00012 2.65591 R56 2.90218 -0.00009 0.00061 -0.00185 -0.00123 2.90094 R57 2.07459 0.00009 0.00016 0.00051 0.00068 2.07527 R58 2.67176 -0.00058 0.00055 -0.00179 -0.00124 2.67051 R59 2.95658 0.00064 0.00178 -0.00305 -0.00126 2.95532 R60 2.06748 0.00024 0.00022 0.00063 0.00086 2.06834 R61 2.69336 -0.00049 -0.00075 0.00054 -0.00021 2.69315 R62 2.06219 0.00020 0.00040 0.00010 0.00050 2.06269 R63 2.70162 0.00036 0.00110 -0.00211 -0.00101 2.70061 R64 1.84224 -0.00049 -0.00070 0.00123 0.00054 1.84278 R65 1.83450 0.00017 -0.00016 0.00070 0.00054 1.83504 R66 2.52927 0.00039 0.00083 -0.00119 -0.00037 2.52891 R67 2.29159 0.00010 0.00015 -0.00002 0.00013 2.29172 R68 2.74039 -0.00115 -0.00115 0.00065 -0.00049 2.73989 R69 2.06373 0.00019 0.00056 -0.00039 0.00018 2.06391 R70 2.06241 0.00011 0.00062 -0.00052 0.00010 2.06251 R71 2.05881 0.00009 0.00044 -0.00018 0.00026 2.05906 R72 2.91584 0.00055 -0.00027 0.00055 0.00029 2.91612 R73 2.07079 0.00024 0.00068 -0.00055 0.00012 2.07092 R74 2.70343 -0.00062 0.00001 -0.00074 -0.00072 2.70270 R75 2.92441 -0.00053 -0.00143 0.00357 0.00214 2.92655 R76 2.93001 -0.00001 0.00024 -0.00037 -0.00013 2.92988 R77 2.06930 0.00027 0.00030 0.00076 0.00106 2.07036 R78 2.74521 -0.00023 -0.00089 0.00171 0.00082 2.74602 R79 2.60191 -0.00027 0.00156 -0.00410 -0.00253 2.59938 R80 2.91261 -0.00003 -0.00021 -0.00014 -0.00035 2.91226 R81 2.07238 0.00010 0.00069 -0.00059 0.00010 2.07248 R82 2.70224 0.00039 -0.00110 0.00299 0.00189 2.70413 R83 2.90890 -0.00065 -0.00031 -0.00073 -0.00105 2.90785 R84 2.07089 0.00012 0.00056 -0.00029 0.00027 2.07116 R85 2.66518 0.00012 -0.00085 0.00215 0.00130 2.66648 R86 2.07047 0.00011 0.00029 0.00027 0.00056 2.07102 R87 1.84674 0.00029 -0.00028 0.00080 0.00052 1.84726 R88 1.83123 -0.00015 0.00033 -0.00089 -0.00056 1.83067 R89 1.84717 -0.00007 -0.00007 0.00016 0.00009 1.84727 R90 2.52880 0.00022 0.00069 -0.00174 -0.00104 2.52776 R91 2.28756 0.00010 0.00009 0.00035 0.00043 2.28799 R92 1.85903 -0.00010 0.00008 -0.00093 -0.00085 1.85818 A1 2.15572 0.00018 -0.00098 0.00110 0.00013 2.15585 A2 2.10509 0.00080 -0.00219 0.00357 0.00139 2.10647 A3 2.02085 -0.00097 0.00283 -0.00409 -0.00125 2.01959 A4 1.92917 -0.00045 -0.00013 -0.00325 -0.00339 1.92579 A5 1.89980 -0.00033 -0.00124 -0.00030 -0.00153 1.89827 A6 1.92982 0.00006 -0.00206 0.00243 0.00036 1.93018 A7 1.87383 0.00062 0.00040 0.00436 0.00475 1.87857 A8 1.96706 -0.00014 0.00004 -0.00066 -0.00061 1.96645 A9 1.86096 0.00028 0.00312 -0.00246 0.00066 1.86161 A10 1.88877 -0.00006 -0.00100 -0.00045 -0.00144 1.88734 A11 1.89370 -0.00013 0.00176 -0.00204 -0.00028 1.89341 A12 1.96005 0.00038 0.00079 -0.00012 0.00067 1.96072 A13 1.89929 0.00000 0.00027 0.00147 0.00174 1.90103 A14 1.95427 -0.00018 -0.00029 -0.00138 -0.00167 1.95260 A15 1.86614 -0.00001 -0.00145 0.00256 0.00111 1.86725 A16 1.92470 -0.00002 -0.00024 -0.00101 -0.00125 1.92345 A17 1.87718 -0.00016 -0.00004 -0.00067 -0.00071 1.87646 A18 1.85541 0.00010 0.00053 -0.00095 -0.00041 1.85500 A19 1.91060 0.00012 0.00025 0.00117 0.00142 1.91202 A20 1.96530 -0.00001 -0.00006 0.00072 0.00066 1.96596 A21 1.92811 -0.00003 -0.00044 0.00059 0.00015 1.92827 A22 2.13258 -0.00033 0.00086 -0.00186 -0.00099 2.13159 A23 2.05330 0.00035 -0.00022 0.00124 0.00103 2.05433 A24 2.09708 -0.00002 -0.00074 0.00065 -0.00009 2.09699 A25 2.01423 0.00033 -0.00190 0.00291 0.00102 2.01525 A26 2.05411 0.00125 0.00272 -0.00131 0.00141 2.05552 A27 1.88639 -0.00049 -0.00063 -0.00221 -0.00283 1.88356 A28 1.88965 -0.00028 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-0.05677 -0.02650 3.03035 D138 1.56607 0.00003 0.00248 -0.00029 0.00221 1.56828 D139 -0.48055 -0.00011 0.00190 -0.00023 0.00167 -0.47888 D140 -2.61704 -0.00017 0.00249 0.00065 0.00314 -2.61390 D141 -0.47497 0.00005 0.00418 -0.00458 -0.00039 -0.47536 D142 -2.52159 -0.00009 0.00359 -0.00452 -0.00093 -2.52252 D143 1.62511 -0.00015 0.00418 -0.00364 0.00054 1.62565 D144 -2.59617 0.00034 0.00322 0.00178 0.00502 -2.59115 D145 1.64040 0.00020 0.00264 0.00184 0.00448 1.64488 D146 -0.49609 0.00014 0.00323 0.00272 0.00595 -0.49014 D147 -0.65849 0.00006 -0.00542 0.01277 0.00738 -0.65110 D148 -2.76238 0.00022 -0.00381 0.00806 0.00426 -2.75812 D149 1.44201 0.00080 -0.00196 0.00427 0.00233 1.44434 D150 -2.39867 0.00016 0.00231 0.00359 0.00589 -2.39278 D151 -0.27701 0.00057 0.00334 0.00408 0.00743 -0.26959 D152 1.73559 0.00019 0.00173 0.00522 0.00694 1.74253 D153 0.98504 -0.00008 -0.00188 0.00001 -0.00188 0.98317 D154 3.07779 0.00009 -0.00246 0.00211 -0.00036 3.07742 D155 -1.17105 -0.00002 -0.00609 0.01121 0.00512 -1.16593 D156 3.02560 -0.00004 -0.00080 -0.00172 -0.00253 3.02307 D157 -1.16484 0.00013 -0.00138 0.00037 -0.00101 -1.16586 D158 0.86951 0.00002 -0.00501 0.00947 0.00446 0.87398 D159 -1.16313 -0.00047 -0.00292 -0.00053 -0.00345 -1.16658 D160 0.92961 -0.00029 -0.00350 0.00157 -0.00194 0.92768 D161 2.96397 -0.00041 -0.00713 0.01067 0.00354 2.96751 D162 1.12144 0.00027 0.00605 -0.01059 -0.00454 1.11691 D163 -3.03959 0.00022 0.00683 -0.01026 -0.00343 -3.04301 D164 -0.97907 0.00004 0.00545 -0.00855 -0.00311 -0.98218 D165 -2.43383 0.00066 0.00260 -0.01039 -0.00780 -2.44163 D166 -0.37570 -0.00017 0.00115 -0.00730 -0.00615 -0.38185 D167 1.74114 0.00027 0.00328 -0.01089 -0.00761 1.73353 D168 1.76460 0.00058 0.00414 -0.01382 -0.00968 1.75492 D169 -2.46045 -0.00025 0.00269 -0.01072 -0.00803 -2.46848 D170 -0.34361 0.00019 0.00483 -0.01431 -0.00949 -0.35310 D171 -0.31115 0.00044 0.00727 -0.02265 -0.01539 -0.32654 D172 1.74699 -0.00040 0.00581 -0.01956 -0.01374 1.73325 D173 -2.41936 0.00004 0.00795 -0.02315 -0.01520 -2.43456 D174 1.88349 0.00049 -0.02737 0.08107 0.05370 1.93719 D175 -0.26491 0.00055 -0.03101 0.08923 0.05823 -0.20669 D176 -2.35660 0.00035 -0.02987 0.08575 0.05588 -2.30072 D177 2.71809 0.00085 0.00565 0.00826 0.01392 2.73201 D178 -1.45806 0.00067 0.00524 -0.00028 0.00495 -1.45311 D179 0.65081 0.00030 0.00447 0.00464 0.00911 0.65993 D180 -3.09349 0.00155 0.02064 -0.04722 -0.02653 -3.12002 D181 0.04297 0.00063 0.01515 -0.00481 0.01029 0.05326 D182 -1.05352 0.00046 -0.00777 0.03327 0.02550 -1.02802 D183 1.06062 0.00059 -0.00848 0.03490 0.02642 1.08704 D184 -3.13898 0.00017 -0.00847 0.03352 0.02505 -3.11393 D185 -2.59836 -0.00065 -0.00211 -0.02421 -0.02631 -2.62467 D186 1.56027 0.00010 -0.00222 -0.01479 -0.01701 1.54326 D187 -0.53230 0.00012 -0.00186 -0.01717 -0.01903 -0.55132 D188 1.65564 -0.00069 -0.00343 -0.01663 -0.02005 1.63559 D189 -0.46892 0.00006 -0.00355 -0.00721 -0.01075 -0.47967 D190 -2.56149 0.00008 -0.00319 -0.00959 -0.01277 -2.57425 D191 -0.53570 -0.00036 0.00035 -0.02808 -0.02773 -0.56342 D192 -2.66025 0.00039 0.00023 -0.01866 -0.01842 -2.67868 D193 1.53036 0.00041 0.00059 -0.02104 -0.02044 1.50992 D194 -0.63101 -0.00027 0.00426 -0.00447 -0.00019 -0.63120 D195 -2.69186 -0.00024 0.00263 0.00136 0.00399 -2.68787 D196 1.58647 0.00041 0.00215 0.00455 0.00671 1.59318 D197 2.45074 -0.00036 -0.00701 -0.02157 -0.02858 2.42216 D198 -0.71552 -0.00023 -0.00652 -0.01250 -0.01901 -0.73453 D199 -1.75623 -0.00005 -0.00493 -0.02341 -0.02834 -1.78456 D200 1.36069 0.00009 -0.00443 -0.01434 -0.01877 1.34193 D201 0.22899 -0.00063 -0.00527 -0.02581 -0.03109 0.19790 D202 -2.93728 -0.00049 -0.00478 -0.01675 -0.02152 -2.95880 D203 1.56957 -0.00006 0.00543 -0.01233 -0.00691 1.56267 D204 -0.52308 -0.00017 0.00551 -0.01413 -0.00863 -0.53171 D205 -2.62731 0.00017 0.00493 -0.01145 -0.00651 -2.63382 D206 -0.52915 -0.00009 0.00327 -0.00836 -0.00509 -0.53423 D207 -2.62181 -0.00019 0.00335 -0.01016 -0.00680 -2.62861 D208 1.55715 0.00015 0.00277 -0.00747 -0.00469 1.55246 D209 -2.60888 0.00015 0.00416 -0.00439 -0.00023 -2.60911 D210 1.58164 0.00005 0.00424 -0.00619 -0.00195 1.57969 D211 -0.52258 0.00039 0.00367 -0.00350 0.00017 -0.52242 D212 1.17299 0.00025 -0.00424 0.01473 0.01048 1.18348 D213 -0.94991 0.00024 -0.00534 0.01637 0.01104 -0.93886 D214 -2.98468 -0.00003 -0.00400 0.01068 0.00669 -2.97799 D215 0.75601 -0.00014 0.02090 -0.05636 -0.03546 0.72055 D216 2.89509 -0.00016 0.01990 -0.05104 -0.03113 2.86395 D217 -1.34031 -0.00014 0.01997 -0.05057 -0.03060 -1.37092 D218 -0.51089 -0.00043 -0.00314 -0.00322 -0.00635 -0.51724 D219 1.52927 -0.00001 -0.00250 -0.00400 -0.00650 1.52277 D220 -2.72732 0.00017 -0.00244 -0.00309 -0.00552 -2.73284 D221 1.57943 -0.00041 -0.00262 -0.00426 -0.00688 1.57255 D222 -2.66359 0.00001 -0.00199 -0.00504 -0.00703 -2.67063 D223 -0.63700 0.00019 -0.00192 -0.00413 -0.00606 -0.64305 D224 -2.61592 -0.00018 -0.00411 0.00186 -0.00224 -2.61815 D225 -0.57576 0.00024 -0.00347 0.00108 -0.00239 -0.57814 D226 1.45084 0.00042 -0.00341 0.00199 -0.00141 1.44943 D227 1.66360 0.00055 -0.03274 0.10036 0.06763 1.73124 D228 -2.48756 0.00043 -0.03272 0.09563 0.06290 -2.42466 D229 -0.41936 0.00083 -0.03411 0.10409 0.06999 -0.34937 D230 -1.05171 -0.00020 0.00219 0.02187 0.02405 -1.02766 D231 1.03405 0.00025 0.00295 0.01311 0.01606 1.05012 D232 3.12514 0.00010 0.00321 0.01463 0.01784 -3.14020 D233 -3.08315 -0.00013 0.00143 0.02512 0.02655 -3.05661 D234 -0.99739 0.00031 0.00219 0.01636 0.01856 -0.97883 D235 1.09370 0.00017 0.00245 0.01788 0.02034 1.11404 D236 1.16499 0.00022 0.00182 0.02429 0.02611 1.19111 D237 -3.03243 0.00066 0.00259 0.01553 0.01813 -3.01430 D238 -0.94135 0.00052 0.00285 0.01706 0.01991 -0.92144 D239 1.02076 0.00036 0.00303 0.01421 0.01722 1.03798 D240 -1.17901 0.00060 0.00392 0.01597 0.01990 -1.15911 D241 3.05406 0.00050 0.00377 0.01394 0.01771 3.07178 D242 -0.00785 -0.00045 -0.00243 -0.00418 -0.00663 -0.01449 D243 -3.12500 -0.00060 -0.00291 -0.01329 -0.01619 -3.14119 Item Value Threshold Converged? Maximum Force 0.002059 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.528341 0.001800 NO RMS Displacement 0.090827 0.001200 NO Predicted change in Energy=-6.615827D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 18:32:55 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.354273 0.782520 0.822325 2 6 0 -5.539071 -0.033699 -0.524991 3 6 0 -6.364427 0.350355 -1.752892 4 6 0 -7.830031 -0.035770 -1.484930 5 6 0 -8.247905 0.428343 -0.115122 6 1 0 -5.998331 -0.221229 -2.608923 7 1 0 -8.447906 0.461856 -2.246477 8 1 0 -9.300542 0.508517 0.135517 9 1 0 -5.693832 -1.089370 -0.277213 10 8 0 -5.997044 0.764276 0.620824 11 8 0 -4.209348 0.277704 -0.717563 12 8 0 -6.232196 1.717402 -2.082548 13 1 0 -6.401111 2.236246 -1.279089 14 8 0 -7.903708 -1.459640 -1.631365 15 1 0 -8.751780 -1.757818 -1.266542 16 6 0 -7.810279 1.302110 2.164358 17 8 0 -7.077122 1.052043 3.264227 18 8 0 -8.834143 1.941851 2.255700 19 6 0 -6.078479 0.015377 3.335460 20 1 0 -5.103244 0.398025 3.030283 21 1 0 -6.057125 -0.281538 4.385953 22 1 0 -6.355918 -0.848160 2.724146 23 6 0 -2.226078 -1.103267 -0.767480 24 6 0 -0.860602 0.839507 -0.976695 25 6 0 -1.735021 1.644171 0.006369 26 6 0 -2.515161 0.700435 0.946154 27 6 0 -3.238484 -0.376557 0.121472 28 1 0 -1.490425 -1.606810 -0.120435 29 1 0 -2.454663 2.219533 -0.582733 30 1 0 -1.796511 0.197439 1.605405 31 1 0 -3.732709 -1.092405 0.785459 32 1 0 -0.474551 1.483255 -1.772258 33 8 0 -1.556621 -0.188282 -1.636578 34 8 0 0.234725 0.346729 -0.205396 35 8 0 -0.948471 2.586359 0.713277 36 1 0 -0.212905 2.087216 1.107428 37 8 0 -3.396807 1.395912 1.801868 38 1 0 -4.200422 1.603226 1.291892 39 6 0 -2.889237 -2.196529 -1.599488 40 8 0 -2.199345 -2.484857 -2.706363 41 8 0 -3.910776 -2.757860 -1.258689 42 6 0 -2.754992 -3.532633 -3.525875 43 1 0 -2.794052 -4.471324 -2.967645 44 1 0 -3.763241 -3.265484 -3.850846 45 1 0 -2.083017 -3.617267 -4.379303 46 6 0 2.599821 0.576186 -0.580245 47 6 0 3.688098 -1.153148 0.609984 48 6 0 2.980487 -2.095893 -0.403167 49 6 0 1.498330 -1.716778 -0.529877 50 6 0 1.331040 -0.217436 -0.941867 51 1 0 3.356977 0.387136 -1.347944 52 1 0 3.036457 -3.114342 0.003822 53 1 0 1.043260 -2.352424 -1.295930 54 1 0 1.140704 -0.134426 -2.013461 55 1 0 3.634460 -1.557807 1.623237 56 8 0 3.065430 0.129684 0.697867 57 8 0 5.023215 -1.005739 0.196443 58 8 0 3.555244 -2.035325 -1.692759 59 1 0 4.469306 -2.365180 -1.611444 60 8 0 0.855968 -1.997214 0.711005 61 1 0 0.622225 -1.141380 1.105815 62 6 0 2.292835 2.065072 -0.598308 63 8 0 2.415279 2.666313 0.590979 64 8 0 1.998444 2.625835 -1.632515 65 6 0 2.098472 4.081160 0.595373 66 1 0 2.746786 4.615014 -0.102861 67 1 0 1.052546 4.220725 0.316479 68 1 0 2.277329 4.407690 1.619403 69 6 0 7.358528 -1.468553 0.509059 70 6 0 7.380469 0.791155 -0.345881 71 6 0 6.591823 1.387411 0.848413 72 6 0 6.218551 0.308602 1.883704 73 6 0 6.040604 -1.057754 1.198710 74 1 0 7.972140 -2.012879 1.235795 75 1 0 5.671350 1.842339 0.463010 76 1 0 7.065585 0.228076 2.574566 77 1 0 5.774470 -1.810677 1.949284 78 1 0 6.704830 0.460296 -1.142345 79 8 0 8.155534 -0.347911 0.116069 80 8 0 8.261047 1.700513 -0.884151 81 1 0 8.658170 2.151506 -0.113140 82 8 0 7.397231 2.370767 1.505670 83 1 0 7.121675 3.246962 1.197741 84 8 0 5.103745 0.667465 2.670766 85 1 0 4.338808 0.811894 2.079513 86 6 0 7.140500 -2.419070 -0.693993 87 8 0 7.916577 -2.136454 -1.746178 88 8 0 6.358094 -3.343053 -0.689990 89 1 0 8.450663 -1.350955 -1.491936 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1282146 0.0231265 0.0214239 Leave Link 202 at Sat Mar 29 18:32:55 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7765.4133927886 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 18:32:55 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.01D-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= 713 713 713 713 713 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 18:32:57 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 18:32:57 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_Geom9-213031/Gau-37574.chk" B after Tr= 0.007430 0.001406 -0.008518 Rot= 0.999999 0.001382 0.000106 0.000163 Ang= 0.16 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= -2856.87494968358 Leave Link 401 at Sat Mar 29 18:33:03 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= -2856.94406489847 DIIS: error= 2.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94406489847 IErMin= 1 ErrMin= 2.01D-03 ErrMax= 2.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-02 BMatP= 1.51D-02 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.01D-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=2.48D-04 MaxDP=1.67D-02 OVMax= 2.50D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.48D-04 CP: 1.00D+00 E= -2856.97191626867 Delta-E= -0.027851370200 Rises=F Damp=F DIIS: error= 3.69D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97191626867 IErMin= 2 ErrMin= 3.69D-04 ErrMax= 3.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-04 BMatP= 1.51D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.69D-03 Coeff-Com: -0.505D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.504D-01 0.105D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=5.36D-05 MaxDP=4.29D-03 DE=-2.79D-02 OVMax= 9.39D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.04D-05 CP: 1.00D+00 1.07D+00 E= -2856.97178462421 Delta-E= 0.000131644458 Rises=F Damp=F DIIS: error= 5.86D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97191626867 IErMin= 2 ErrMin= 3.69D-04 ErrMax= 5.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-04 BMatP= 3.34D-04 IDIUse=3 WtCom= 2.92D-01 WtEn= 7.08D-01 Coeff-Com: -0.487D-01 0.664D+00 0.385D+00 Coeff-En: 0.000D+00 0.581D+00 0.419D+00 Coeff: -0.142D-01 0.605D+00 0.409D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.49D-05 MaxDP=3.45D-03 DE= 1.32D-04 OVMax= 7.73D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.54D-05 CP: 1.00D+00 1.09D+00 3.83D-01 E= -2856.97232268354 Delta-E= -0.000538059330 Rises=F Damp=F DIIS: error= 1.80D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97232268354 IErMin= 4 ErrMin= 1.80D-04 ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-05 BMatP= 3.34D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 Coeff-Com: -0.186D-01 0.207D+00 0.246D+00 0.566D+00 Coeff-En: 0.000D+00 0.000D+00 0.545D-01 0.945D+00 Coeff: -0.185D-01 0.206D+00 0.246D+00 0.566D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=9.27D-06 MaxDP=1.03D-03 DE=-5.38D-04 OVMax= 2.32D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.82D-06 CP: 1.00D+00 1.09D+00 4.90D-01 6.96D-01 E= -2856.97236284955 Delta-E= -0.000040166011 Rises=F Damp=F DIIS: error= 5.93D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97236284955 IErMin= 5 ErrMin= 5.93D-05 ErrMax= 5.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-06 BMatP= 5.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-02 0.508D-01 0.111D+00 0.371D+00 0.473D+00 Coeff: -0.588D-02 0.508D-01 0.111D+00 0.371D+00 0.473D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.15D-06 MaxDP=2.71D-04 DE=-4.02D-05 OVMax= 4.18D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97219599504 Delta-E= 0.000166854510 Rises=F Damp=F DIIS: error= 6.05D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97219599504 IErMin= 1 ErrMin= 6.05D-05 ErrMax= 6.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-06 BMatP= 7.02D-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=3.15D-06 MaxDP=2.71D-04 DE= 1.67D-04 OVMax= 3.03D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 E= -2856.97220162910 Delta-E= -0.000005634054 Rises=F Damp=F DIIS: error= 2.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97220162910 IErMin= 2 ErrMin= 2.92D-05 ErrMax= 2.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 7.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D+00 0.829D+00 Coeff: 0.171D+00 0.829D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.71D-06 MaxDP=3.15D-04 DE=-5.63D-06 OVMax= 5.29D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.71D-06 CP: 1.00D+00 1.00D+00 E= -2856.97220023491 Delta-E= 0.000001394188 Rises=F Damp=F DIIS: error= 5.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97220162910 IErMin= 2 ErrMin= 2.92D-05 ErrMax= 5.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-06 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-02 0.624D+00 0.380D+00 Coeff: -0.362D-02 0.624D+00 0.380D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=2.22D-04 DE= 1.39D-06 OVMax= 3.62D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.70D-07 CP: 1.00D+00 1.01D+00 3.90D-01 E= -2856.97220244694 Delta-E= -0.000002212035 Rises=F Damp=F DIIS: error= 3.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97220244694 IErMin= 4 ErrMin= 3.50D-06 ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-08 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-02 0.369D+00 0.232D+00 0.404D+00 Coeff: -0.526D-02 0.369D+00 0.232D+00 0.404D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=1.96D-05 DE=-2.21D-06 OVMax= 2.80D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.01D+00 3.95D-01 5.39D-01 E= -2856.97220247263 Delta-E= -0.000000025686 Rises=F Damp=F DIIS: error= 6.18D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97220247263 IErMin= 5 ErrMin= 6.18D-07 ErrMax= 6.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-10 BMatP= 3.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-02 0.130D+00 0.824D-01 0.198D+00 0.592D+00 Coeff: -0.222D-02 0.130D+00 0.824D-01 0.198D+00 0.592D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.74D-08 MaxDP=2.74D-06 DE=-2.57D-08 OVMax= 7.04D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.08D-08 CP: 1.00D+00 1.01D+00 3.93D-01 5.63D-01 8.19D-01 E= -2856.97220247343 Delta-E= -0.000000000800 Rises=F Damp=F DIIS: error= 2.24D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97220247343 IErMin= 6 ErrMin= 2.24D-07 ErrMax= 2.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 9.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.608D-03 0.283D-01 0.181D-01 0.603D-01 0.317D+00 0.577D+00 Coeff: -0.608D-03 0.283D-01 0.181D-01 0.603D-01 0.317D+00 0.577D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=1.79D-06 DE=-8.00D-10 OVMax= 3.88D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 1.00D+00 1.01D+00 3.94D-01 5.71D-01 8.64D-01 CP: 7.57D-01 E= -2856.97220247324 Delta-E= 0.000000000191 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.97220247343 IErMin= 7 ErrMin= 1.24D-07 ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-04-0.320D-02-0.194D-02 0.679D-02 0.112D+00 0.376D+00 Coeff-Com: 0.510D+00 Coeff: -0.217D-04-0.320D-02-0.194D-02 0.679D-02 0.112D+00 0.376D+00 Coeff: 0.510D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=7.73D-09 MaxDP=7.80D-07 DE= 1.91D-10 OVMax= 1.78D-06 SCF Done: E(RB3LYP) = -2856.97220247 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0086 KE= 2.832530836068D+03 PE=-2.222252727103D+04 EE= 8.767610839700D+03 Leave Link 502 at Sat Mar 29 18:36:06 2014, MaxMem= 1048576000 cpu: 1458.2 (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 18:36:07 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 18:36:07 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 18:37:01 2014, MaxMem= 1048576000 cpu: 435.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.13888243D+00-5.87840627D-01 7.58549832D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023212 0.000089671 0.000667153 2 6 -0.000086214 0.000790413 0.000385604 3 6 -0.000086229 0.000142306 0.000140557 4 6 0.000066893 0.000001361 -0.000245805 5 6 -0.000078898 -0.000065152 -0.000118048 6 1 -0.000045278 -0.000036713 -0.000048700 7 1 0.000120805 -0.000046814 -0.000034370 8 1 0.000001360 0.000060865 0.000029519 9 1 -0.000022894 -0.000089738 0.000222088 10 8 -0.000086835 -0.000940944 -0.000672328 11 8 0.000569993 -0.001092677 -0.000101727 12 8 0.000094371 0.000204277 -0.000188166 13 1 0.000004775 0.000172403 -0.000174968 14 8 -0.000312068 -0.000031632 0.000133820 15 1 -0.000002698 -0.000059131 -0.000002335 16 6 -0.000909958 -0.000675099 0.000427880 17 8 0.000042057 0.000493968 -0.000379331 18 8 0.000366907 0.000155533 -0.000162775 19 6 0.000048784 0.000129116 0.000375050 20 1 -0.000277270 -0.000536141 0.000590669 21 1 0.000014159 0.000011246 -0.000043907 22 1 -0.000232987 -0.000278304 -0.000092889 23 6 0.000729464 -0.000333134 0.000180138 24 6 -0.000579239 0.001287952 -0.001001781 25 6 0.000247443 0.000363995 0.000397804 26 6 0.000329749 -0.000021722 0.000400485 27 6 0.000343506 0.000617625 -0.000138496 28 1 0.000196187 0.000217929 0.000341368 29 1 0.000018471 -0.000048700 0.000000809 30 1 0.000108860 -0.000222463 0.000117080 31 1 -0.000157913 -0.000175137 -0.000229568 32 1 -0.000410318 -0.000061136 0.000008227 33 8 0.000740940 -0.000350933 0.000810544 34 8 -0.000558609 -0.001206294 0.000012964 35 8 -0.000021704 -0.000392838 -0.000489559 36 1 0.000040515 0.000406368 0.000142157 37 8 0.000440449 0.000188880 -0.000352185 38 1 -0.000094713 0.000748456 -0.000300055 39 6 -0.002274074 0.001852558 -0.002124925 40 8 0.000709353 -0.000660886 0.000419868 41 8 0.000632079 -0.000511859 0.000934785 42 6 0.000097486 0.000071202 0.000150065 43 1 -0.000028432 -0.000051647 -0.000044501 44 1 -0.000034073 0.000039614 0.000012158 45 1 0.000048978 -0.000010821 -0.000031292 46 6 -0.002344787 -0.001660579 0.001242694 47 6 -0.001356464 0.000436707 -0.000856806 48 6 -0.000292377 -0.000331184 0.000414592 49 6 -0.000494577 -0.000025861 0.000295935 50 6 0.000383207 0.000108413 -0.000243166 51 1 0.000761908 0.000502706 0.000248592 52 1 -0.000035504 0.000009943 -0.000086619 53 1 -0.000005591 0.000053692 -0.000205601 54 1 -0.000201086 -0.000177029 -0.000078272 55 1 0.000098872 0.000075096 -0.000093421 56 8 0.000412391 -0.000020971 -0.000206272 57 8 0.000546787 -0.000537201 0.000425575 58 8 0.000261397 -0.000000104 -0.000413494 59 1 -0.001129171 0.000058565 0.000171105 60 8 0.000788503 -0.000476499 0.000259881 61 1 -0.000703954 0.000040208 -0.000435300 62 6 0.006059334 0.001293222 -0.002605252 63 8 -0.001204712 0.000380203 0.001100667 64 8 -0.002367306 -0.000257124 0.000736227 65 6 0.000171769 -0.000784381 0.000334219 66 1 -0.000181222 -0.000024229 -0.000239854 67 1 -0.000171043 0.000013053 0.000078200 68 1 -0.000090331 0.000045679 0.000075210 69 6 0.000904228 -0.000627516 0.000988276 70 6 0.000930263 0.000364976 -0.000201563 71 6 -0.001142204 -0.000362426 0.000625105 72 6 -0.000283426 -0.000186944 -0.000099688 73 6 0.000871528 -0.000215079 -0.000503270 74 1 -0.000089359 -0.000285523 0.000317326 75 1 0.000377442 0.000037761 -0.000178197 76 1 -0.000252092 0.000248998 0.000219686 77 1 -0.000223098 0.000078506 -0.000229943 78 1 -0.000074228 0.000183557 0.000366442 79 8 -0.000508485 -0.001327034 -0.001482448 80 8 -0.000126761 0.000091841 -0.000318631 81 1 0.000102200 0.000275983 0.000231517 82 8 0.001070318 0.000340073 -0.001225894 83 1 -0.000584222 -0.000132025 0.000772641 84 8 -0.000269485 0.000003555 0.000210769 85 1 0.000704034 0.000217724 -0.000505163 86 6 -0.001623531 0.000494454 -0.000218121 87 8 0.000805222 0.001269962 0.000525521 88 8 -0.000259165 0.000516653 0.001219768 89 1 0.001028385 0.000144355 -0.000356051 ------------------------------------------------------------------- Cartesian Forces: Max 0.006059334 RMS 0.000703043 Leave Link 716 at Sat Mar 29 18:37:01 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 0.002426847 RMS 0.000597612 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 = .59761D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -2.33D-04 DEPred=-6.62D-04 R= 3.52D-01 Trust test= 3.52D-01 RLast= 2.96D-01 DXMaxT set to 6.00D-01 ITU= 0 0 0 -1 1 1 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00247 0.00326 0.00361 0.00476 0.00511 Eigenvalues --- 0.00526 0.00540 0.00571 0.00615 0.00651 Eigenvalues --- 0.00676 0.00959 0.01019 0.01076 0.01110 Eigenvalues --- 0.01236 0.01276 0.01288 0.01294 0.01328 Eigenvalues --- 0.01368 0.01372 0.01416 0.01449 0.01479 Eigenvalues --- 0.01483 0.01506 0.01527 0.01536 0.01574 Eigenvalues --- 0.01598 0.01599 0.01624 0.01713 0.01792 Eigenvalues --- 0.01863 0.01973 0.02161 0.02229 0.02255 Eigenvalues --- 0.02312 0.02755 0.02904 0.03000 0.03149 Eigenvalues --- 0.03201 0.03598 0.03719 0.03933 0.04307 Eigenvalues --- 0.04361 0.04369 0.04444 0.04575 0.04615 Eigenvalues --- 0.04654 0.04659 0.04842 0.04858 0.04909 Eigenvalues --- 0.04939 0.04990 0.05063 0.05167 0.05179 Eigenvalues --- 0.05265 0.05394 0.05526 0.05623 0.05637 Eigenvalues --- 0.05748 0.05898 0.05981 0.06070 0.06355 Eigenvalues --- 0.06424 0.06448 0.06616 0.06653 0.06723 Eigenvalues --- 0.06797 0.06914 0.06966 0.07045 0.07086 Eigenvalues --- 0.07128 0.07320 0.07424 0.07480 0.07842 Eigenvalues --- 0.07989 0.08220 0.08641 0.08994 0.09335 Eigenvalues --- 0.09437 0.09519 0.09705 0.10125 0.10241 Eigenvalues --- 0.10314 0.10695 0.10736 0.10759 0.10811 Eigenvalues --- 0.11246 0.11534 0.11763 0.11952 0.12542 Eigenvalues --- 0.13162 0.14772 0.14938 0.15218 0.15745 Eigenvalues --- 0.15911 0.15929 0.15961 0.15971 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16039 0.16081 0.16214 0.16456 0.16723 Eigenvalues --- 0.16821 0.16885 0.17140 0.17608 0.17722 Eigenvalues --- 0.18668 0.19145 0.19368 0.19481 0.19658 Eigenvalues --- 0.19718 0.20151 0.20243 0.20373 0.21088 Eigenvalues --- 0.21446 0.22152 0.23431 0.23667 0.24129 Eigenvalues --- 0.24822 0.24920 0.24977 0.24986 0.24991 Eigenvalues --- 0.24999 0.25031 0.25140 0.25333 0.25521 Eigenvalues --- 0.25783 0.26099 0.26170 0.26677 0.26988 Eigenvalues --- 0.27118 0.27449 0.27587 0.27712 0.27799 Eigenvalues --- 0.28006 0.28054 0.28371 0.28540 0.28713 Eigenvalues --- 0.30183 0.30393 0.30515 0.30609 0.30676 Eigenvalues --- 0.30728 0.30758 0.30805 0.30827 0.30866 Eigenvalues --- 0.30875 0.31003 0.31066 0.31096 0.31140 Eigenvalues --- 0.31143 0.31176 0.31289 0.31395 0.31496 Eigenvalues --- 0.31561 0.31725 0.31782 0.31865 0.31894 Eigenvalues --- 0.31930 0.31939 0.31946 0.32038 0.32381 Eigenvalues --- 0.33304 0.33548 0.34135 0.36252 0.37271 Eigenvalues --- 0.38164 0.39009 0.39493 0.39973 0.40751 Eigenvalues --- 0.40780 0.40886 0.41107 0.41305 0.41966 Eigenvalues --- 0.42067 0.42288 0.42665 0.42690 0.42822 Eigenvalues --- 0.43262 0.43476 0.43617 0.43888 0.44102 Eigenvalues --- 0.44376 0.44664 0.44958 0.46072 0.46804 Eigenvalues --- 0.47477 0.51757 0.52129 0.52723 0.53021 Eigenvalues --- 0.53194 0.53245 0.53495 0.53622 0.53819 Eigenvalues --- 0.53912 0.53994 0.54036 0.54080 0.54259 Eigenvalues --- 0.54388 0.77931 0.89551 0.89754 0.90281 Eigenvalues --- 0.91555 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-3.37771858D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 2.78D-04 SmlDif= 1.00D-05 RMS Error= 0.1363249382D-02 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.56870 0.38759 0.04370 Iteration 1 RMS(Cart)= 0.06127288 RMS(Int)= 0.00054717 Iteration 2 RMS(Cart)= 0.00124009 RMS(Int)= 0.00001282 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001282 ITry= 1 IFail=0 DXMaxC= 2.88D-01 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53732 0.00017 0.00005 -0.00018 -0.00012 2.53720 R2 2.59313 0.00143 0.00078 -0.00101 -0.00024 2.59290 R3 2.85278 0.00068 0.00036 -0.00096 -0.00060 2.85218 R4 2.88853 0.00043 0.00113 -0.00155 -0.00043 2.88810 R5 2.06991 0.00014 0.00004 -0.00070 -0.00066 2.06925 R6 2.77693 0.00020 -0.00031 -0.00012 -0.00044 2.77649 R7 2.60633 0.00155 -0.00032 0.00136 0.00104 2.60737 R8 2.90852 -0.00009 0.00047 -0.00111 -0.00064 2.90787 R9 2.06450 0.00004 -0.00012 -0.00035 -0.00047 2.06403 R10 2.66912 0.00046 0.00062 -0.00055 0.00008 2.66919 R11 2.84490 -0.00021 0.00036 -0.00146 -0.00110 2.84380 R12 2.07814 -0.00007 -0.00029 -0.00021 -0.00050 2.07765 R13 2.70850 0.00010 -0.00002 0.00078 0.00076 2.70925 R14 2.05041 0.00001 -0.00005 -0.00027 -0.00032 2.05009 R15 2.72187 -0.00065 -0.00098 0.00120 0.00022 2.72209 R16 1.83535 -0.00005 0.00004 -0.00005 0.00000 1.83535 R17 1.83336 0.00002 0.00004 0.00002 0.00006 1.83342 R18 2.54220 0.00019 0.00030 -0.00120 -0.00089 2.54131 R19 2.28798 -0.00024 0.00008 -0.00070 -0.00062 2.28736 R20 2.72346 0.00023 0.00051 -0.00099 -0.00048 2.72298 R21 2.06200 -0.00060 -0.00028 -0.00005 -0.00033 2.06166 R22 2.06331 -0.00004 -0.00017 -0.00033 -0.00050 2.06282 R23 2.06696 0.00033 0.00011 -0.00055 -0.00045 2.06651 R24 2.89277 -0.00008 -0.00106 0.00278 0.00173 2.89450 R25 2.08162 0.00023 0.00019 -0.00095 -0.00076 2.08087 R26 2.69953 -0.00037 -0.00056 0.00044 -0.00013 2.69940 R27 2.88283 0.00022 -0.00026 0.00144 0.00118 2.88401 R28 2.91441 -0.00011 0.00023 -0.00070 -0.00047 2.91394 R29 2.06696 -0.00019 -0.00056 0.00009 -0.00048 2.06648 R30 2.65655 -0.00096 -0.00040 -0.00019 -0.00060 2.65595 R31 2.69740 0.00025 -0.00031 0.00149 0.00118 2.69857 R32 2.91683 0.00022 0.00056 -0.00043 0.00014 2.91696 R33 2.06661 -0.00004 -0.00027 -0.00029 -0.00056 2.06605 R34 2.67655 -0.00015 0.00022 -0.00075 -0.00053 2.67602 R35 2.90503 0.00100 0.00077 -0.00047 0.00030 2.90533 R36 2.07360 0.00024 -0.00007 -0.00022 -0.00029 2.07331 R37 2.66795 -0.00015 0.00057 -0.00121 -0.00064 2.66732 R38 2.06800 0.00005 -0.00028 -0.00001 -0.00030 2.06770 R39 2.71396 0.00022 0.00026 -0.00047 -0.00021 2.71376 R40 1.83756 -0.00012 -0.00010 0.00021 0.00011 1.83768 R41 1.84076 0.00039 0.00010 0.00011 0.00021 1.84097 R42 2.52422 0.00013 0.00023 -0.00083 -0.00060 2.52362 R43 2.29489 -0.00003 -0.00004 -0.00028 -0.00033 2.29456 R44 2.72421 -0.00012 -0.00006 0.00003 -0.00003 2.72418 R45 2.06516 0.00002 -0.00007 -0.00030 -0.00037 2.06479 R46 2.06451 0.00004 -0.00007 -0.00027 -0.00034 2.06417 R47 2.05889 0.00006 -0.00007 -0.00036 -0.00043 2.05847 R48 2.90945 0.00068 0.00056 0.00121 0.00177 2.91122 R49 2.06870 0.00027 -0.00002 -0.00022 -0.00024 2.06846 R50 2.70550 -0.00070 0.00087 -0.00321 -0.00233 2.70316 R51 2.87297 0.00022 0.00039 0.00070 0.00109 2.87406 R52 2.93727 0.00081 0.00022 0.00038 0.00059 2.93786 R53 2.06431 -0.00012 0.00001 -0.00089 -0.00088 2.06343 R54 2.69980 -0.00064 -0.00012 -0.00071 -0.00084 2.69896 R55 2.65591 0.00171 0.00011 0.00171 0.00181 2.65772 R56 2.90094 -0.00025 0.00060 -0.00175 -0.00115 2.89980 R57 2.07527 -0.00004 -0.00027 -0.00009 -0.00036 2.07491 R58 2.67051 -0.00013 0.00060 -0.00166 -0.00106 2.66946 R59 2.95532 0.00003 0.00075 -0.00090 -0.00014 2.95518 R60 2.06834 0.00012 -0.00034 0.00019 -0.00015 2.06819 R61 2.69315 -0.00011 0.00000 0.00032 0.00032 2.69347 R62 2.06269 0.00010 -0.00017 -0.00006 -0.00023 2.06246 R63 2.70061 0.00102 0.00056 -0.00056 0.00001 2.70061 R64 1.84278 -0.00106 -0.00031 -0.00005 -0.00037 1.84241 R65 1.83504 0.00003 -0.00025 0.00060 0.00034 1.83539 R66 2.52891 0.00090 0.00026 0.00043 0.00069 2.52959 R67 2.29172 -0.00017 -0.00004 -0.00047 -0.00051 2.29121 R68 2.73989 -0.00067 0.00008 -0.00009 -0.00001 2.73989 R69 2.06391 0.00003 -0.00001 -0.00046 -0.00047 2.06344 R70 2.06251 0.00015 0.00003 -0.00086 -0.00083 2.06168 R71 2.05906 0.00007 -0.00006 -0.00032 -0.00038 2.05869 R72 2.91612 -0.00042 -0.00016 0.00055 0.00039 2.91651 R73 2.07092 0.00030 0.00003 -0.00037 -0.00035 2.07057 R74 2.70270 -0.00044 0.00031 -0.00101 -0.00070 2.70200 R75 2.92655 -0.00239 -0.00109 -0.00078 -0.00187 2.92467 R76 2.92988 0.00025 0.00008 -0.00001 0.00007 2.92995 R77 2.07036 -0.00028 -0.00042 -0.00020 -0.00062 2.06974 R78 2.74602 0.00045 -0.00046 0.00115 0.00069 2.74672 R79 2.59938 0.00026 0.00127 -0.00270 -0.00143 2.59795 R80 2.91226 0.00025 0.00013 0.00021 0.00034 2.91260 R81 2.07248 -0.00024 0.00004 -0.00124 -0.00121 2.07127 R82 2.70413 0.00021 -0.00094 0.00255 0.00161 2.70574 R83 2.90785 0.00043 0.00042 0.00005 0.00047 2.90832 R84 2.07116 -0.00008 -0.00005 -0.00078 -0.00083 2.07033 R85 2.66648 -0.00045 -0.00066 0.00158 0.00091 2.66740 R86 2.07102 -0.00016 -0.00021 -0.00043 -0.00064 2.07039 R87 1.84726 0.00035 -0.00026 0.00107 0.00081 1.84807 R88 1.83067 -0.00020 0.00028 -0.00084 -0.00056 1.83010 R89 1.84727 -0.00021 -0.00005 -0.00011 -0.00016 1.84711 R90 2.52776 0.00123 0.00053 -0.00034 0.00019 2.52795 R91 2.28799 -0.00022 -0.00018 -0.00020 -0.00038 2.28761 R92 1.85818 0.00058 0.00038 -0.00016 0.00022 1.85840 A1 2.15585 -0.00058 -0.00017 0.00142 0.00124 2.15709 A2 2.10647 -0.00188 -0.00085 0.00130 0.00045 2.10693 A3 2.01959 0.00243 0.00087 -0.00245 -0.00157 2.01802 A4 1.92579 0.00068 0.00145 -0.00216 -0.00072 1.92507 A5 1.89827 0.00006 0.00051 0.00263 0.00312 1.90139 A6 1.93018 -0.00225 -0.00040 -0.00223 -0.00263 1.92755 A7 1.87857 -0.00097 -0.00200 0.00098 -0.00102 1.87756 A8 1.96645 0.00036 0.00027 -0.00192 -0.00165 1.96479 A9 1.86161 0.00219 0.00008 0.00318 0.00327 1.86489 A10 1.88734 0.00032 0.00050 0.00281 0.00331 1.89064 A11 1.89341 0.00000 0.00033 -0.00321 -0.00287 1.89054 A12 1.96072 -0.00007 -0.00020 0.00080 0.00060 1.96132 A13 1.90103 -0.00021 -0.00072 -0.00127 -0.00198 1.89904 A14 1.95260 0.00001 0.00069 -0.00080 -0.00011 1.95248 A15 1.86725 -0.00007 -0.00065 0.00143 0.00078 1.86803 A16 1.92345 0.00018 0.00051 -0.00008 0.00043 1.92388 A17 1.87646 -0.00024 0.00030 -0.00229 -0.00199 1.87447 A18 1.85500 0.00034 0.00024 0.00057 0.00082 1.85581 A19 1.91202 0.00024 -0.00058 0.00133 0.00075 1.91277 A20 1.96596 -0.00050 -0.00029 -0.00027 -0.00056 1.96539 A21 1.92827 -0.00002 -0.00012 0.00059 0.00047 1.92874 A22 2.13159 0.00043 0.00053 -0.00110 -0.00058 2.13101 A23 2.05433 -0.00027 -0.00047 0.00093 0.00047 2.05480 A24 2.09699 -0.00016 -0.00005 0.00023 0.00019 2.09718 A25 2.01525 0.00017 -0.00066 0.00401 0.00332 2.01857 A26 2.05552 0.00228 -0.00029 0.00237 0.00208 2.05760 A27 1.88356 0.00043 0.00115 -0.00072 0.00043 1.88399 A28 1.88793 0.00010 0.00071 -0.00103 -0.00032 1.88761 A29 2.09233 0.00231 0.00094 -0.00542 -0.00448 2.08786 A30 2.09945 -0.00126 -0.00134 0.00327 0.00193 2.10138 A31 2.09140 -0.00105 0.00030 0.00215 0.00245 2.09385 A32 2.15526 0.00159 0.00014 -0.00462 -0.00448 2.15078 A33 1.93183 0.00083 0.00181 -0.00345 -0.00164 1.93019 A34 1.83042 -0.00021 0.00000 0.00121 0.00121 1.83163 A35 1.94390 -0.00021 -0.00025 0.00066 0.00041 1.94431 A36 1.92513 -0.00038 -0.00128 0.00210 0.00082 1.92595 A37 1.92543 0.00005 0.00030 -0.00132 -0.00102 1.92441 A38 1.90497 -0.00011 -0.00067 0.00104 0.00036 1.90534 A39 1.89397 -0.00011 -0.00072 0.00033 -0.00039 1.89358 A40 1.93817 0.00051 0.00048 0.00176 0.00225 1.94042 A41 1.94919 -0.00067 -0.00165 0.00196 0.00030 1.94949 A42 1.91472 -0.00011 0.00031 -0.00123 -0.00092 1.91380 A43 1.85780 0.00047 0.00115 -0.00130 -0.00015 1.85765 A44 1.90808 -0.00010 0.00046 -0.00168 -0.00123 1.90686 A45 1.93550 -0.00033 0.00068 -0.00021 0.00047 1.93597 A46 1.98226 0.00065 -0.00023 -0.00052 -0.00074 1.98151 A47 1.84498 0.00031 -0.00087 0.00310 0.00224 1.84722 A48 1.83757 0.00010 -0.00033 -0.00004 -0.00037 1.83720 A49 1.90220 0.00075 0.00311 -0.00341 -0.00030 1.90190 A50 1.96186 -0.00148 -0.00215 0.00082 -0.00133 1.96053 A51 1.93442 -0.00027 0.00129 -0.00071 0.00060 1.93502 A52 1.87993 -0.00003 -0.00001 -0.00090 -0.00091 1.87902 A53 1.92874 0.00012 -0.00018 0.00056 0.00036 1.92911 A54 1.89343 0.00021 0.00054 -0.00186 -0.00133 1.89210 A55 1.96440 0.00016 -0.00140 0.00304 0.00162 1.96603 A56 1.85908 -0.00019 -0.00023 -0.00033 -0.00056 1.85852 A57 1.91722 0.00020 0.00174 -0.00154 0.00024 1.91746 A58 1.89131 0.00007 0.00020 -0.00037 -0.00018 1.89113 A59 1.96435 -0.00097 -0.00089 -0.00087 -0.00178 1.96257 A60 1.88527 -0.00047 -0.00011 -0.00134 -0.00146 1.88381 A61 1.95674 0.00089 -0.00141 0.00403 0.00260 1.95934 A62 1.84486 0.00027 0.00049 -0.00001 0.00048 1.84535 A63 1.89985 -0.00010 0.00095 -0.00127 -0.00032 1.89953 A64 1.88748 0.00071 -0.00031 0.00298 0.00268 1.89016 A65 1.92428 -0.00050 -0.00291 0.00283 -0.00008 1.92420 A66 1.91021 -0.00067 0.00302 -0.00395 -0.00090 1.90931 A67 1.91824 -0.00005 -0.00073 -0.00117 -0.00191 1.91633 A68 1.92334 0.00061 0.00002 0.00057 0.00058 1.92392 A69 1.99844 -0.00025 -0.00103 0.00184 0.00083 1.99927 A70 2.03118 0.00069 0.00173 -0.00315 -0.00142 2.02976 A71 1.85555 0.00076 0.00003 0.00101 0.00103 1.85658 A72 1.87833 0.00025 -0.00062 0.00176 0.00114 1.87946 A73 1.96287 -0.00013 -0.00035 -0.00063 -0.00097 1.96191 A74 2.14584 -0.00049 -0.00184 0.00180 -0.00003 2.14580 A75 2.17393 0.00058 0.00116 -0.00144 -0.00026 2.17366 A76 2.01405 0.00009 -0.00026 0.00044 0.00019 2.01424 A77 1.92591 0.00013 0.00035 -0.00011 0.00024 1.92615 A78 1.92526 -0.00008 -0.00006 0.00009 0.00003 1.92529 A79 1.83799 -0.00002 0.00002 0.00048 0.00050 1.83849 A80 1.90604 -0.00002 -0.00015 -0.00007 -0.00022 1.90582 A81 1.93418 -0.00003 -0.00012 -0.00013 -0.00025 1.93393 A82 1.93392 0.00002 -0.00003 -0.00025 -0.00028 1.93365 A83 1.89257 0.00042 0.00171 -0.00540 -0.00369 1.88888 A84 1.89329 0.00006 -0.00220 0.00590 0.00371 1.89700 A85 1.91306 0.00036 0.00292 0.00320 0.00613 1.91919 A86 1.92545 -0.00009 -0.00176 0.00274 0.00098 1.92642 A87 1.87596 -0.00014 -0.00162 -0.00212 -0.00373 1.87223 A88 1.96243 -0.00056 0.00105 -0.00449 -0.00347 1.95896 A89 1.93646 -0.00017 -0.00063 0.00030 -0.00032 1.93614 A90 1.96741 -0.00028 -0.00136 0.00313 0.00174 1.96914 A91 1.87999 0.00168 0.00186 0.00099 0.00286 1.88285 A92 1.82778 0.00000 -0.00002 -0.00295 -0.00296 1.82482 A93 1.93737 -0.00095 -0.00157 -0.00207 -0.00365 1.93372 A94 1.91553 -0.00038 0.00162 0.00047 0.00208 1.91762 A95 1.92150 0.00021 -0.00008 0.00066 0.00056 1.92206 A96 1.87310 0.00007 0.00055 -0.00095 -0.00040 1.87270 A97 1.96456 0.00030 -0.00037 0.00221 0.00184 1.96640 A98 1.88476 -0.00018 -0.00037 -0.00049 -0.00085 1.88390 A99 1.88260 -0.00044 -0.00008 -0.00190 -0.00197 1.88063 A100 1.93608 0.00004 0.00034 0.00042 0.00075 1.93683 A101 1.94099 -0.00017 -0.00020 0.00070 0.00052 1.94150 A102 1.89207 -0.00003 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-2.57425 -0.00054 0.00513 0.00446 0.00959 -2.56466 D191 -0.56342 0.00097 0.01200 0.00140 0.01340 -0.55002 D192 -2.67868 0.00069 0.00797 0.00295 0.01092 -2.66775 D193 1.50992 0.00057 0.00888 0.00314 0.01202 1.52194 D194 -0.63120 0.00061 0.00058 -0.00532 -0.00475 -0.63595 D195 -2.68787 0.00017 -0.00142 -0.00469 -0.00611 -2.69398 D196 1.59318 -0.00033 -0.00264 -0.00415 -0.00680 1.58638 D197 2.42216 0.00048 0.01151 0.00456 0.01606 2.43823 D198 -0.73453 0.00029 0.00744 0.00533 0.01276 -0.72177 D199 -1.78456 0.00030 0.01165 0.00303 0.01468 -1.76989 D200 1.34193 0.00012 0.00758 0.00380 0.01137 1.35330 D201 0.19790 0.00044 0.01280 0.00308 0.01588 0.21378 D202 -2.95880 0.00026 0.00873 0.00385 0.01258 -2.94622 D203 1.56267 -0.00017 0.00361 -0.00764 -0.00403 1.55864 D204 -0.53171 -0.00015 0.00436 -0.00984 -0.00548 -0.53719 D205 -2.63382 0.00008 0.00338 -0.00513 -0.00175 -2.63557 D206 -0.53423 0.00008 0.00257 -0.00356 -0.00099 -0.53523 D207 -2.62861 0.00010 0.00332 -0.00577 -0.00244 -2.63105 D208 1.55246 0.00033 0.00234 -0.00105 0.00129 1.55375 D209 -2.60911 -0.00025 0.00058 -0.00356 -0.00298 -2.61209 D210 1.57969 -0.00023 0.00134 -0.00576 -0.00442 1.57527 D211 -0.52242 0.00000 0.00036 -0.00104 -0.00069 -0.52311 D212 1.18348 -0.00063 -0.00502 0.00492 -0.00010 1.18337 D213 -0.93886 -0.00008 -0.00539 0.00804 0.00265 -0.93622 D214 -2.97799 -0.00038 -0.00335 0.00339 0.00004 -2.97796 D215 0.72055 0.00003 0.01773 -0.03863 -0.02089 0.69966 D216 2.86395 -0.00029 0.01575 -0.03742 -0.02168 2.84227 D217 -1.37092 0.00006 0.01553 -0.03699 -0.02146 -1.39238 D218 -0.51724 -0.00017 0.00237 0.00224 0.00462 -0.51262 D219 1.52277 -0.00004 0.00251 0.00494 0.00745 1.53022 D220 -2.73284 -0.00019 0.00210 0.00387 0.00597 -2.72687 D221 1.57255 -0.00006 0.00266 0.00153 0.00420 1.57674 D222 -2.67063 0.00007 0.00280 0.00422 0.00703 -2.66360 D223 -0.64305 -0.00008 0.00239 0.00316 0.00555 -0.63751 D224 -2.61815 0.00010 0.00049 0.00590 0.00638 -2.61177 D225 -0.57814 0.00023 0.00062 0.00859 0.00921 -0.56893 D226 1.44943 0.00008 0.00021 0.00753 0.00773 1.45716 D227 1.73124 0.00045 -0.03299 0.09072 0.05773 1.78897 D228 -2.42466 0.00057 -0.03094 0.09046 0.05953 -2.36513 D229 -0.34937 0.00065 -0.03416 0.09686 0.06270 -0.28667 D230 -1.02766 -0.00069 -0.01012 -0.00493 -0.01504 -1.04269 D231 1.05012 0.00007 -0.00658 -0.00277 -0.00935 1.04077 D232 -3.14020 -0.00005 -0.00732 -0.00398 -0.01130 3.13169 D233 -3.05661 -0.00071 -0.01128 -0.00448 -0.01576 -3.07236 D234 -0.97883 0.00006 -0.00775 -0.00232 -0.01008 -0.98890 D235 1.11404 -0.00007 -0.00849 -0.00353 -0.01202 1.10202 D236 1.19111 -0.00094 -0.01105 -0.00458 -0.01562 1.17548 D237 -3.01430 -0.00017 -0.00752 -0.00242 -0.00994 -3.02424 D238 -0.92144 -0.00030 -0.00825 -0.00363 -0.01189 -0.93332 D239 1.03798 -0.00015 -0.00708 0.00380 -0.00327 1.03471 D240 -1.15911 -0.00019 -0.00813 0.00411 -0.00402 -1.16313 D241 3.07178 -0.00041 -0.00720 0.00184 -0.00536 3.06642 D242 -0.01449 0.00035 0.00258 -0.00054 0.00204 -0.01245 D243 -3.14119 0.00056 0.00664 -0.00130 0.00534 -3.13585 Item Value Threshold Converged? Maximum Force 0.002427 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.287666 0.001800 NO RMS Displacement 0.061505 0.001200 NO Predicted change in Energy=-4.652088D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 18:37:02 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 -7.383365 0.729326 0.831329 2 6 0 -5.549564 -0.052778 -0.514978 3 6 0 -6.378374 0.324269 -1.742440 4 6 0 -7.840134 -0.079767 -1.481949 5 6 0 -8.269352 0.373964 -0.112810 6 1 0 -6.003323 -0.242739 -2.597319 7 1 0 -8.458734 0.414282 -2.244856 8 1 0 -9.323767 0.442168 0.133114 9 1 0 -5.683328 -1.113301 -0.277454 10 8 0 -6.024922 0.723572 0.638291 11 8 0 -4.225283 0.284375 -0.705633 12 8 0 -6.261338 1.693133 -2.070470 13 1 0 -6.443889 2.209680 -1.268516 14 8 0 -7.897821 -1.504213 -1.633773 15 1 0 -8.741486 -1.813280 -1.267713 16 6 0 -7.849528 1.233633 2.175346 17 8 0 -7.116049 0.976448 3.272777 18 8 0 -8.868780 1.880024 2.267130 19 6 0 -6.135622 -0.077494 3.338152 20 1 0 -5.152976 0.293729 3.043451 21 1 0 -6.125820 -0.388342 4.384506 22 1 0 -6.422012 -0.928196 2.713537 23 6 0 -2.220083 -1.065240 -0.763945 24 6 0 -0.878829 0.894743 -0.972878 25 6 0 -1.763361 1.686626 0.011124 26 6 0 -2.528685 0.732475 0.952690 27 6 0 -3.240459 -0.353742 0.129761 28 1 0 -1.477550 -1.561446 -0.119779 29 1 0 -2.492810 2.249285 -0.577639 30 1 0 -1.801562 0.237418 1.608395 31 1 0 -3.720058 -1.078614 0.794424 32 1 0 -0.502494 1.543532 -1.768655 33 8 0 -1.561912 -0.141535 -1.632326 34 8 0 0.224933 0.414222 -0.204727 35 8 0 -0.990922 2.642861 0.714160 36 1 0 -0.243830 2.158155 1.104782 37 8 0 -3.413858 1.418441 1.811877 38 1 0 -4.223275 1.615517 1.306829 39 6 0 -2.870887 -2.164638 -1.598766 40 8 0 -2.171736 -2.448565 -2.700576 41 8 0 -3.874581 -2.752153 -1.249794 42 6 0 -2.704857 -3.512333 -3.514406 43 1 0 -2.729406 -4.447325 -2.949563 44 1 0 -3.716253 -3.266041 -3.845414 45 1 0 -2.028351 -3.591478 -4.364486 46 6 0 2.596369 0.627053 -0.592824 47 6 0 3.671821 -1.116195 0.592955 48 6 0 2.951580 -2.048607 -0.421338 49 6 0 1.472866 -1.656466 -0.541094 50 6 0 1.316153 -0.153979 -0.945437 51 1 0 3.341987 0.430894 -1.369796 52 1 0 2.999353 -3.068691 -0.017932 53 1 0 1.011410 -2.284394 -1.309573 54 1 0 1.120817 -0.067596 -2.015741 55 1 0 3.605801 -1.517216 1.606422 56 8 0 3.072137 0.177177 0.678967 57 8 0 5.013922 -0.995044 0.190379 58 8 0 3.519032 -1.988865 -1.713589 59 1 0 4.429930 -2.328112 -1.637940 60 8 0 0.835340 -1.937364 0.702371 61 1 0 0.574157 -1.082132 1.081418 62 6 0 2.313131 2.121280 -0.605755 63 8 0 2.454931 2.715500 0.585316 64 8 0 1.981941 2.684353 -1.627180 65 6 0 2.161737 4.135363 0.599257 66 1 0 2.799033 4.658102 -0.116914 67 1 0 1.111334 4.293746 0.350593 68 1 0 2.374316 4.458128 1.617809 69 6 0 7.332299 -1.524579 0.548841 70 6 0 7.457122 0.710978 -0.357348 71 6 0 6.665997 1.363960 0.805268 72 6 0 6.228462 0.326294 1.857578 73 6 0 6.018108 -1.051849 1.205621 74 1 0 7.910010 -2.078716 1.296997 75 1 0 5.773843 1.844257 0.387242 76 1 0 7.053739 0.237368 2.572619 77 1 0 5.717887 -1.775324 1.971645 78 1 0 6.785520 0.384066 -1.158392 79 8 0 8.179411 -0.444652 0.148104 80 8 0 8.379533 1.575563 -0.897401 81 1 0 8.762107 2.044872 -0.129428 82 8 0 7.497346 2.333110 1.453110 83 1 0 7.227576 3.215469 1.158902 84 8 0 5.106377 0.744639 2.604785 85 1 0 4.364459 0.902012 1.988186 86 6 0 7.098566 -2.486943 -0.640491 87 8 0 7.917673 -2.264454 -1.674460 88 8 0 6.271787 -3.371176 -0.638415 89 1 0 8.485298 -1.503181 -1.418746 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1284128 0.0229960 0.0213354 Leave Link 202 at Sat Mar 29 18:37:02 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 7756.6924802227 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 18:37:02 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= 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= 713 713 713 713 713 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 18:37:04 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 18:37:04 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9-213031/Gau-37574.chk" B after Tr= -0.003444 -0.001110 0.002981 Rot= 1.000000 0.000262 -0.000073 0.000121 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= -2856.87632757191 Leave Link 401 at Sat Mar 29 18:37:10 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= -2856.95969838253 DIIS: error= 1.64D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95969838253 IErMin= 1 ErrMin= 1.64D-03 ErrMax= 1.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-03 BMatP= 7.03D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.64D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.384 Goal= None Shift= 0.000 GapD= 1.384 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.68D-04 MaxDP=1.54D-02 OVMax= 2.18D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.67D-04 CP: 1.00D+00 E= -2856.97262837548 Delta-E= -0.012929992945 Rises=F Damp=F DIIS: error= 2.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97262837548 IErMin= 2 ErrMin= 2.37D-04 ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 7.03D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 Coeff-Com: -0.608D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.606D-01 0.106D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.14D-05 MaxDP=1.74D-03 DE=-1.29D-02 OVMax= 3.87D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.91D-05 CP: 1.00D+00 1.07D+00 E= -2856.97266386107 Delta-E= -0.000035485595 Rises=F Damp=F DIIS: error= 2.16D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97266386107 IErMin= 3 ErrMin= 2.16D-04 ErrMax= 2.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-04 BMatP= 1.26D-04 IDIUse=3 WtCom= 4.05D-01 WtEn= 5.95D-01 Coeff-Com: -0.463D-01 0.622D+00 0.425D+00 Coeff-En: 0.000D+00 0.410D+00 0.590D+00 Coeff: -0.188D-01 0.496D+00 0.523D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=1.92D-03 DE=-3.55D-05 OVMax= 4.54D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 1.09D+00 3.19D-01 E= -2856.97276045120 Delta-E= -0.000096590127 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97276045120 IErMin= 4 ErrMin= 1.26D-04 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-05 BMatP= 1.26D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: -0.158D-01 0.179D+00 0.358D+00 0.479D+00 Coeff-En: 0.000D+00 0.000D+00 0.285D+00 0.715D+00 Coeff: -0.157D-01 0.178D+00 0.358D+00 0.480D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=8.70D-06 MaxDP=9.46D-04 DE=-9.66D-05 OVMax= 2.16D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.97267424937 Delta-E= 0.000086201824 Rises=F Damp=F DIIS: error= 6.34D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97267424937 IErMin= 1 ErrMin= 6.34D-05 ErrMax= 6.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-06 BMatP= 9.62D-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=8.70D-06 MaxDP=9.46D-04 DE= 8.62D-05 OVMax= 1.05D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.33D-05 CP: 1.00D+00 E= -2856.97267279449 Delta-E= 0.000001454882 Rises=F Damp=F DIIS: error= 8.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97267424937 IErMin= 1 ErrMin= 6.34D-05 ErrMax= 8.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 9.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.546D+00 0.454D+00 Coeff: 0.546D+00 0.454D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=5.09D-06 MaxDP=4.67D-04 DE= 1.45D-06 OVMax= 1.02D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.98D-06 CP: 1.00D+00 9.56D-01 E= -2856.97268067073 Delta-E= -0.000007876240 Rises=F Damp=F DIIS: error= 4.42D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97268067073 IErMin= 3 ErrMin= 4.42D-05 ErrMax= 4.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-06 BMatP= 9.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-01 0.315D+00 0.657D+00 Coeff: 0.274D-01 0.315D+00 0.657D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=2.19D-04 DE=-7.88D-06 OVMax= 3.60D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.99D-07 CP: 1.00D+00 9.77D-01 6.88D-01 E= -2856.97268267349 Delta-E= -0.000002002760 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97268267349 IErMin= 4 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-07 BMatP= 2.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-02 0.186D+00 0.428D+00 0.391D+00 Coeff: -0.530D-02 0.186D+00 0.428D+00 0.391D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=5.98D-07 MaxDP=5.67D-05 DE=-2.00D-06 OVMax= 9.14D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.67D-07 CP: 1.00D+00 9.79D-01 6.99D-01 4.29D-01 E= -2856.97268288882 Delta-E= -0.000000215328 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97268288882 IErMin= 5 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-09 BMatP= 2.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.348D-02 0.100D+00 0.231D+00 0.222D+00 0.451D+00 Coeff: -0.348D-02 0.100D+00 0.231D+00 0.222D+00 0.451D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=7.90D-08 MaxDP=9.12D-06 DE=-2.15D-07 OVMax= 1.53D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.22D-08 CP: 1.00D+00 9.79D-01 6.99D-01 4.26D-01 7.08D-01 E= -2856.97268289165 Delta-E= -0.000000002830 Rises=F Damp=F DIIS: error= 4.60D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97268289165 IErMin= 6 ErrMin= 4.60D-07 ErrMax= 4.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-10 BMatP= 3.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-02 0.312D-01 0.721D-01 0.728D-01 0.261D+00 0.564D+00 Coeff: -0.125D-02 0.312D-01 0.721D-01 0.728D-01 0.261D+00 0.564D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.60D-08 MaxDP=3.12D-06 DE=-2.83D-09 OVMax= 4.99D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.21D-08 CP: 1.00D+00 9.79D-01 6.98D-01 4.27D-01 7.49D-01 CP: 8.08D-01 E= -2856.97268289202 Delta-E= -0.000000000371 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97268289202 IErMin= 7 ErrMin= 1.74D-07 ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-11 BMatP= 3.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.770D-04-0.524D-03-0.129D-02 0.982D-03 0.714D-01 0.349D+00 Coeff-Com: 0.580D+00 Coeff: -0.770D-04-0.524D-03-0.129D-02 0.982D-03 0.714D-01 0.349D+00 Coeff: 0.580D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=9.07D-07 DE=-3.71D-10 OVMax= 1.26D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.11D-09 CP: 1.00D+00 9.79D-01 6.98D-01 4.29D-01 7.65D-01 CP: 8.55D-01 6.78D-01 E= -2856.97268289186 Delta-E= 0.000000000160 Rises=F Damp=F DIIS: error= 3.23D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.97268289202 IErMin= 8 ErrMin= 3.23D-08 ErrMax= 3.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-12 BMatP= 6.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.549D-04-0.269D-02-0.625D-02-0.511D-02 0.166D-01 0.136D+00 Coeff-Com: 0.298D+00 0.563D+00 Coeff: 0.549D-04-0.269D-02-0.625D-02-0.511D-02 0.166D-01 0.136D+00 Coeff: 0.298D+00 0.563D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.05D-09 MaxDP=2.23D-07 DE= 1.60D-10 OVMax= 4.84D-07 SCF Done: E(RB3LYP) = -2856.97268289 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0086 KE= 2.832531644363D+03 PE=-2.220516755740D+04 EE= 8.758970749925D+03 Leave Link 502 at Sat Mar 29 18:40:24 2014, MaxMem= 1048576000 cpu: 1541.2 (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 18:40:24 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 18:40:24 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 18:41:19 2014, MaxMem= 1048576000 cpu: 434.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.16679643D+00-5.68254942D-01 5.16612824D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099139 -0.000704312 0.000237802 2 6 -0.000165972 0.000382007 0.000456442 3 6 -0.000041552 0.000083094 0.000111104 4 6 0.000097335 -0.000096884 -0.000220513 5 6 0.000027780 -0.000109048 -0.000041938 6 1 0.000083246 0.000088062 -0.000348908 7 1 -0.000082472 -0.000105221 -0.000140850 8 1 -0.000149836 0.000150547 0.000030618 9 1 -0.000119015 -0.000333112 0.000340623 10 8 0.000349941 -0.000333589 -0.000523391 11 8 0.000484129 -0.000452959 0.000363035 12 8 0.000052093 0.000189134 -0.000158028 13 1 -0.000013593 0.000153700 -0.000146085 14 8 -0.000252623 0.000142836 0.000137373 15 1 0.000022923 -0.000048966 -0.000042209 16 6 0.000338301 0.000899521 -0.000404667 17 8 -0.000075417 -0.000132578 0.000325419 18 8 -0.000181571 -0.000321545 0.000046617 19 6 0.000182384 0.000279271 0.000200871 20 1 0.000060431 -0.000053217 0.000418710 21 1 0.000138350 -0.000030161 0.000092490 22 1 -0.000285570 -0.000375250 -0.000166547 23 6 -0.000334069 0.000365690 -0.000436764 24 6 -0.000679545 0.001145969 -0.001098852 25 6 0.000638666 0.000263212 0.000340403 26 6 0.000252947 0.000396904 0.000153649 27 6 0.000425643 0.000221555 -0.000626192 28 1 0.000049235 -0.000213286 0.000342832 29 1 -0.000120837 0.000080652 -0.000185338 30 1 0.000135612 -0.000218114 0.000296470 31 1 -0.000271764 -0.000177121 -0.000104887 32 1 -0.000196324 0.000083037 0.000023132 33 8 0.000452176 -0.000181875 0.000746136 34 8 -0.000008453 -0.000821749 0.000500290 35 8 0.000373861 -0.000356033 -0.000364537 36 1 -0.000151755 0.000312753 0.000134343 37 8 -0.000469579 -0.000423156 0.000023190 38 1 0.000041927 0.000488783 -0.000198820 39 6 0.000014500 -0.000297500 0.000230762 40 8 0.000348361 0.000023951 -0.000520806 41 8 -0.000444408 0.000398305 0.000375478 42 6 0.000058707 0.000075261 0.000188634 43 1 -0.000013253 -0.000123600 0.000089807 44 1 -0.000146543 0.000063433 -0.000036961 45 1 0.000167072 0.000040772 -0.000139577 46 6 -0.001315006 -0.000834903 0.000931704 47 6 -0.000815108 0.000295153 -0.000400220 48 6 -0.000357205 -0.000008046 0.001101444 49 6 -0.000192156 0.000039722 0.000620567 50 6 0.000278345 0.000553911 -0.000652492 51 1 0.000948065 -0.000014153 0.000060230 52 1 0.000216303 -0.000028451 -0.000062043 53 1 -0.000216534 0.000060303 -0.000367645 54 1 -0.000110300 -0.000068350 -0.000139001 55 1 -0.000081151 -0.000336719 0.000057218 56 8 0.000110927 0.000034567 -0.001026578 57 8 -0.000136313 0.000185535 -0.000109812 58 8 0.001002571 0.000090487 -0.000642204 59 1 -0.001092993 0.000019586 0.000276023 60 8 0.000882175 -0.000314978 0.000226598 61 1 -0.000676168 0.000177356 -0.000367427 62 6 -0.000025344 -0.000291671 -0.001079291 63 8 0.000644005 0.000976915 0.000558730 64 8 -0.000110030 0.000250558 0.000056244 65 6 0.000220646 -0.001417272 0.000587103 66 1 -0.000285433 0.000220187 -0.000310217 67 1 -0.000627997 -0.000029437 -0.000305317 68 1 -0.000003813 0.000077057 0.000196360 69 6 0.000249692 -0.000321177 0.000513064 70 6 0.000846079 0.000290515 0.000216763 71 6 -0.000792002 -0.000334818 0.000598249 72 6 -0.000796275 -0.000128140 -0.000083400 73 6 0.000839515 -0.000241001 -0.000280265 74 1 0.000140357 -0.000194777 0.000329797 75 1 0.000047321 0.000191361 -0.000218147 76 1 0.000056423 -0.000042381 0.000230156 77 1 -0.000276125 0.000038754 -0.000008536 78 1 -0.000226800 0.000078920 0.000025388 79 8 -0.000134905 -0.000901330 -0.000769652 80 8 -0.000037461 0.000013881 -0.000332956 81 1 0.000037747 0.000232466 0.000091262 82 8 0.000877303 0.000217226 -0.001066020 83 1 -0.000530839 -0.000138356 0.000705653 84 8 0.000951148 0.000431825 0.000118644 85 1 -0.000115078 -0.000575350 -0.000092859 86 6 -0.001173781 0.000134110 0.000354715 87 8 0.000780214 0.000776626 0.000048102 88 8 -0.000053057 0.000128612 0.000502100 89 1 0.000560710 0.000286507 -0.000392390 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417272 RMS 0.000422322 Leave Link 716 at Sat Mar 29 18:41:19 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 0.002068289 RMS 0.000378061 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 = .37806D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 15 DE= -4.80D-04 DEPred=-4.65D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 1.0091D+00 6.3210D-01 Trust test= 1.03D+00 RLast= 2.11D-01 DXMaxT set to 6.32D-01 ITU= 1 0 0 0 -1 1 1 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00178 0.00327 0.00337 0.00472 0.00508 Eigenvalues --- 0.00532 0.00540 0.00562 0.00613 0.00622 Eigenvalues --- 0.00687 0.00962 0.01015 0.01077 0.01118 Eigenvalues --- 0.01237 0.01276 0.01284 0.01297 0.01327 Eigenvalues --- 0.01361 0.01371 0.01414 0.01450 0.01479 Eigenvalues --- 0.01484 0.01520 0.01527 0.01563 0.01574 Eigenvalues --- 0.01593 0.01608 0.01684 0.01712 0.01820 Eigenvalues --- 0.01950 0.02158 0.02220 0.02248 0.02303 Eigenvalues --- 0.02337 0.02807 0.02907 0.03003 0.03200 Eigenvalues --- 0.03261 0.03605 0.03772 0.04062 0.04304 Eigenvalues --- 0.04359 0.04406 0.04437 0.04566 0.04616 Eigenvalues --- 0.04639 0.04668 0.04841 0.04858 0.04909 Eigenvalues --- 0.04975 0.04987 0.05061 0.05166 0.05178 Eigenvalues --- 0.05266 0.05424 0.05532 0.05610 0.05664 Eigenvalues --- 0.05778 0.05935 0.05985 0.06096 0.06343 Eigenvalues --- 0.06403 0.06460 0.06597 0.06685 0.06752 Eigenvalues --- 0.06832 0.06905 0.07003 0.07076 0.07102 Eigenvalues --- 0.07137 0.07335 0.07467 0.07512 0.07821 Eigenvalues --- 0.08018 0.08252 0.08662 0.09013 0.09369 Eigenvalues --- 0.09455 0.09610 0.09670 0.10167 0.10240 Eigenvalues --- 0.10335 0.10692 0.10751 0.10766 0.10870 Eigenvalues --- 0.11243 0.11556 0.11810 0.12055 0.12613 Eigenvalues --- 0.13210 0.14837 0.15093 0.15360 0.15747 Eigenvalues --- 0.15912 0.15934 0.15939 0.15971 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16031 Eigenvalues --- 0.16061 0.16099 0.16228 0.16494 0.16697 Eigenvalues --- 0.16833 0.16919 0.17305 0.17589 0.17892 Eigenvalues --- 0.18683 0.19161 0.19474 0.19510 0.19682 Eigenvalues --- 0.19847 0.20108 0.20206 0.20390 0.21107 Eigenvalues --- 0.21459 0.22279 0.23474 0.23808 0.24196 Eigenvalues --- 0.24772 0.24932 0.24978 0.24988 0.24997 Eigenvalues --- 0.25022 0.25080 0.25291 0.25409 0.25546 Eigenvalues --- 0.25854 0.26094 0.26364 0.26949 0.26976 Eigenvalues --- 0.27123 0.27574 0.27672 0.27731 0.27875 Eigenvalues --- 0.28022 0.28146 0.28372 0.28662 0.28987 Eigenvalues --- 0.30195 0.30399 0.30516 0.30613 0.30681 Eigenvalues --- 0.30733 0.30763 0.30818 0.30834 0.30872 Eigenvalues --- 0.30885 0.31010 0.31063 0.31097 0.31140 Eigenvalues --- 0.31150 0.31177 0.31296 0.31424 0.31528 Eigenvalues --- 0.31615 0.31719 0.31779 0.31811 0.31898 Eigenvalues --- 0.31928 0.31939 0.31946 0.31994 0.32294 Eigenvalues --- 0.33311 0.33537 0.34061 0.36266 0.37386 Eigenvalues --- 0.38187 0.38924 0.39793 0.40175 0.40772 Eigenvalues --- 0.40806 0.40915 0.41226 0.41353 0.42040 Eigenvalues --- 0.42162 0.42294 0.42573 0.42759 0.42800 Eigenvalues --- 0.43264 0.43625 0.43779 0.44052 0.44243 Eigenvalues --- 0.44498 0.44629 0.45079 0.46131 0.46842 Eigenvalues --- 0.51348 0.51884 0.52424 0.52748 0.53137 Eigenvalues --- 0.53218 0.53244 0.53470 0.53629 0.53824 Eigenvalues --- 0.53962 0.53994 0.54039 0.54108 0.54387 Eigenvalues --- 0.55133 0.77589 0.89542 0.89779 0.90290 Eigenvalues --- 0.91665 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.38566685D-04. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 2.78D-04 SmlDif= 1.00D-05 RMS Error= 0.1103333554D-02 NUsed= 4 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.08232 -0.03785 -0.08514 0.04067 Iteration 1 RMS(Cart)= 0.04983617 RMS(Int)= 0.00115349 Iteration 2 RMS(Cart)= 0.00145875 RMS(Int)= 0.00001347 Iteration 3 RMS(Cart)= 0.00000305 RMS(Int)= 0.00001334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001334 ITry= 1 IFail=0 DXMaxC= 3.72D-01 DCOld= 1.00D+10 DXMaxT= 6.32D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53720 0.00030 0.00003 0.00018 0.00022 2.53742 R2 2.59290 0.00019 -0.00004 -0.00119 -0.00122 2.59167 R3 2.85218 0.00049 0.00000 -0.00052 -0.00052 2.85166 R4 2.88810 0.00047 -0.00009 0.00031 0.00022 2.88832 R5 2.06925 0.00041 -0.00004 0.00022 0.00018 2.06943 R6 2.77649 -0.00042 -0.00004 -0.00078 -0.00083 2.77567 R7 2.60737 0.00021 0.00030 0.00030 0.00059 2.60797 R8 2.90787 0.00021 -0.00012 -0.00009 -0.00021 2.90766 R9 2.06403 0.00026 0.00004 0.00003 0.00006 2.06409 R10 2.66919 0.00040 -0.00002 0.00007 0.00005 2.66924 R11 2.84380 0.00019 -0.00009 -0.00052 -0.00060 2.84319 R12 2.07765 0.00010 0.00003 -0.00028 -0.00024 2.07741 R13 2.70925 -0.00009 0.00000 0.00065 0.00065 2.70991 R14 2.05009 0.00016 0.00002 0.00004 0.00006 2.05015 R15 2.72209 -0.00092 0.00016 -0.00102 -0.00085 2.72124 R16 1.83535 -0.00004 -0.00002 -0.00009 -0.00011 1.83524 R17 1.83342 -0.00002 -0.00001 -0.00001 -0.00002 1.83339 R18 2.54131 0.00078 -0.00010 -0.00046 -0.00055 2.54075 R19 2.28736 -0.00002 -0.00005 -0.00097 -0.00102 2.28635 R20 2.72298 0.00022 -0.00020 -0.00017 -0.00036 2.72261 R21 2.06166 -0.00008 -0.00003 -0.00005 -0.00008 2.06158 R22 2.06282 0.00010 0.00001 -0.00033 -0.00032 2.06249 R23 2.06651 0.00046 0.00009 0.00047 0.00056 2.06707 R24 2.89450 -0.00045 0.00028 0.00059 0.00088 2.89538 R25 2.08087 0.00033 -0.00001 -0.00055 -0.00056 2.08031 R26 2.69940 -0.00002 0.00008 -0.00018 -0.00010 2.69930 R27 2.88401 -0.00022 0.00012 0.00078 0.00090 2.88491 R28 2.91394 -0.00032 -0.00008 -0.00067 -0.00075 2.91319 R29 2.06648 -0.00004 0.00004 -0.00032 -0.00028 2.06620 R30 2.65595 -0.00047 -0.00001 -0.00133 -0.00134 2.65461 R31 2.69857 0.00012 0.00010 0.00235 0.00245 2.70102 R32 2.91696 0.00016 -0.00008 0.00109 0.00101 2.91797 R33 2.06605 0.00022 0.00006 0.00000 0.00006 2.06611 R34 2.67602 -0.00002 -0.00008 -0.00135 -0.00143 2.67459 R35 2.90533 0.00022 -0.00001 -0.00019 -0.00019 2.90514 R36 2.07331 0.00037 0.00004 0.00053 0.00057 2.07388 R37 2.66732 0.00019 -0.00011 -0.00070 -0.00081 2.66650 R38 2.06770 0.00017 0.00005 0.00027 0.00032 2.06803 R39 2.71376 -0.00006 -0.00005 0.00068 0.00063 2.71438 R40 1.83768 -0.00022 -0.00001 0.00000 -0.00001 1.83766 R41 1.84097 0.00017 -0.00002 0.00057 0.00055 1.84152 R42 2.52362 0.00054 -0.00001 -0.00019 -0.00019 2.52343 R43 2.29456 0.00028 0.00001 -0.00016 -0.00015 2.29441 R44 2.72418 -0.00012 0.00000 -0.00009 -0.00010 2.72408 R45 2.06479 0.00015 0.00003 -0.00007 -0.00004 2.06474 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0.00020 0.00084 0.00105 1.45822 D227 1.78897 0.00043 0.00421 0.14211 0.14634 1.93530 D228 -2.36513 0.00054 0.00415 0.13952 0.14366 -2.22148 D229 -0.28667 0.00054 0.00457 0.14799 0.15256 -0.13412 D230 -1.04269 0.00011 0.00007 0.00417 0.00424 -1.03846 D231 1.04077 0.00022 0.00026 0.00622 0.00648 1.04725 D232 3.13169 0.00021 0.00021 0.00573 0.00594 3.13763 D233 -3.07236 -0.00002 0.00004 0.00619 0.00623 -3.06614 D234 -0.98890 0.00010 0.00023 0.00824 0.00847 -0.98043 D235 1.10202 0.00009 0.00018 0.00775 0.00793 1.10995 D236 1.17548 0.00013 0.00007 0.00718 0.00725 1.18273 D237 -3.02424 0.00024 0.00027 0.00923 0.00950 -3.01475 D238 -0.93332 0.00023 0.00022 0.00873 0.00895 -0.92437 D239 1.03471 0.00036 0.00083 0.02372 0.02454 1.05925 D240 -1.16313 0.00032 0.00098 0.02231 0.02329 -1.13984 D241 3.06642 0.00033 0.00076 0.02013 0.02089 3.08730 D242 -0.01245 -0.00001 -0.00039 -0.00405 -0.00445 -0.01689 D243 -3.13585 0.00008 -0.00060 0.00631 0.00572 -3.13013 Item Value Threshold Converged? Maximum Force 0.002068 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.372160 0.001800 NO RMS Displacement 0.049892 0.001200 NO Predicted change in Energy=-3.047968D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 18:41:19 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 -7.374129 0.756176 0.841549 2 6 0 -5.560033 -0.084916 -0.500573 3 6 0 -6.403642 0.255128 -1.728905 4 6 0 -7.865664 -0.125361 -1.436981 5 6 0 -8.275204 0.385336 -0.082306 6 1 0 -6.044604 -0.348084 -2.565732 7 1 0 -8.486543 0.343726 -2.213488 8 1 0 -9.326005 0.484091 0.168801 9 1 0 -5.690173 -1.138347 -0.231165 10 8 0 -6.018254 0.721486 0.638365 11 8 0 -4.237963 0.245504 -0.718662 12 8 0 -6.279057 1.608431 -2.113890 13 1 0 -6.459678 2.160200 -1.335372 14 8 0 -7.939414 -1.554378 -1.531261 15 1 0 -8.774524 -1.840769 -1.128967 16 6 0 -7.815663 1.322284 2.168859 17 8 0 -7.074389 1.085807 3.265352 18 8 0 -8.820246 1.991813 2.248597 19 6 0 -6.152996 -0.017306 3.364974 20 1 0 -5.149031 0.297774 3.076990 21 1 0 -6.172448 -0.308619 4.416623 22 1 0 -6.475362 -0.863436 2.751259 23 6 0 -2.214399 -1.076147 -0.774113 24 6 0 -0.889206 0.897341 -0.983029 25 6 0 -1.780043 1.679780 0.002220 26 6 0 -2.545283 0.721731 0.940764 27 6 0 -3.242967 -0.373679 0.118145 28 1 0 -1.472528 -1.570879 -0.128553 29 1 0 -2.511251 2.237843 -0.588786 30 1 0 -1.820362 0.232207 1.603527 31 1 0 -3.712615 -1.104659 0.783505 32 1 0 -0.523128 1.550995 -1.779405 33 8 0 -1.558661 -0.148423 -1.639961 34 8 0 0.226740 0.431666 -0.220949 35 8 0 -1.015698 2.639902 0.707277 36 1 0 -0.261552 2.162634 1.093460 37 8 0 -3.440654 1.406212 1.789805 38 1 0 -4.249772 1.595008 1.280576 39 6 0 -2.856807 -2.178468 -1.612441 40 8 0 -2.154865 -2.454185 -2.714438 41 8 0 -3.860062 -2.769187 -1.267930 42 6 0 -2.681064 -3.516922 -3.534007 43 1 0 -2.702551 -4.454376 -2.973180 44 1 0 -3.692829 -3.273899 -3.866296 45 1 0 -2.002323 -3.589238 -4.382915 46 6 0 2.597933 0.651001 -0.627242 47 6 0 3.676502 -1.093806 0.557736 48 6 0 2.956744 -2.021091 -0.461119 49 6 0 1.477292 -1.634295 -0.575258 50 6 0 1.315333 -0.130869 -0.970439 51 1 0 3.335552 0.458020 -1.413430 52 1 0 3.009947 -3.043287 -0.064051 53 1 0 1.015998 -2.258306 -1.347757 54 1 0 1.113170 -0.039409 -2.039092 55 1 0 3.595379 -1.493947 1.570036 56 8 0 3.091359 0.206034 0.636608 57 8 0 5.026439 -0.986496 0.171834 58 8 0 3.518363 -1.952273 -1.754751 59 1 0 4.427558 -2.294276 -1.681297 60 8 0 0.853756 -1.920064 0.674350 61 1 0 0.498159 -1.077289 1.002515 62 6 0 2.311658 2.145356 -0.636183 63 8 0 2.462769 2.736523 0.555930 64 8 0 1.965227 2.711045 -1.650842 65 6 0 2.161593 4.154004 0.577187 66 1 0 2.757536 4.676453 -0.173714 67 1 0 1.099128 4.304860 0.379143 68 1 0 2.420926 4.484533 1.582400 69 6 0 7.340011 -1.545987 0.545091 70 6 0 7.488930 0.706656 -0.310326 71 6 0 6.690950 1.339438 0.859157 72 6 0 6.238186 0.280496 1.883102 73 6 0 6.020367 -1.078842 1.195780 74 1 0 7.902559 -2.126367 1.285224 75 1 0 5.808440 1.837305 0.442935 76 1 0 7.058988 0.170702 2.599971 77 1 0 5.703490 -1.816379 1.941029 78 1 0 6.818896 0.394622 -1.118499 79 8 0 8.200205 -0.464340 0.180139 80 8 0 8.415419 1.578169 -0.827284 81 1 0 8.757578 2.067403 -0.051577 82 8 0 7.531607 2.289805 1.526579 83 1 0 7.192131 3.179820 1.355840 84 8 0 5.116203 0.687846 2.636955 85 1 0 4.371465 0.845545 2.023768 86 6 0 7.114226 -2.468488 -0.674528 87 8 0 7.961612 -2.228488 -1.682418 88 8 0 6.278406 -3.343154 -0.710937 89 1 0 8.534839 -1.482674 -1.394510 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1279470 0.0229487 0.0212566 Leave Link 202 at Sat Mar 29 18:41:19 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 7749.5564271152 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 18:41:19 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 707 707 707 707 707 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 18:41:22 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 18:41:22 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_Geom9-213031/Gau-37574.chk" B after Tr= 0.008305 0.004471 -0.006288 Rot= 1.000000 0.000582 -0.000113 0.000173 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= -2856.87641145588 Leave Link 401 at Sat Mar 29 18:41:27 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= -2856.95795919558 DIIS: error= 2.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95795919558 IErMin= 1 ErrMin= 2.53D-03 ErrMax= 2.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-03 BMatP= 8.39D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.53D-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=1.91D-04 MaxDP=2.33D-02 OVMax= 1.51D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.91D-04 CP: 1.00D+00 E= -2856.97288396475 Delta-E= -0.014924769166 Rises=F Damp=F DIIS: error= 2.35D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97288396475 IErMin= 2 ErrMin= 2.35D-04 ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-04 BMatP= 8.39D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 Coeff-Com: -0.493D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.492D-01 0.105D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.25D-05 MaxDP=2.94D-03 DE=-1.49D-02 OVMax= 2.82D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.01D-05 CP: 1.00D+00 1.07D+00 E= -2856.97290395826 Delta-E= -0.000019993509 Rises=F Damp=F DIIS: error= 3.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97290395826 IErMin= 2 ErrMin= 2.35D-04 ErrMax= 3.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-04 BMatP= 1.71D-04 IDIUse=3 WtCom= 3.66D-01 WtEn= 6.34D-01 Coeff-Com: -0.464D-01 0.626D+00 0.420D+00 Coeff-En: 0.000D+00 0.469D+00 0.531D+00 Coeff: -0.170D-01 0.527D+00 0.490D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.55D-05 MaxDP=1.76D-03 DE=-2.00D-05 OVMax= 2.34D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 1.09D+00 4.54D-01 E= -2856.97309694000 Delta-E= -0.000192981746 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97309694000 IErMin= 4 ErrMin= 1.64D-04 ErrMax= 1.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-05 BMatP= 1.71D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: -0.191D-01 0.211D+00 0.307D+00 0.501D+00 Coeff-En: 0.000D+00 0.000D+00 0.130D+00 0.870D+00 Coeff: -0.191D-01 0.211D+00 0.307D+00 0.501D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=7.38D-06 MaxDP=8.64D-04 DE=-1.93D-04 OVMax= 1.29D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.97299040223 Delta-E= 0.000106537778 Rises=F Damp=F DIIS: error= 6.58D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97299040223 IErMin= 1 ErrMin= 6.58D-05 ErrMax= 6.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 1.02D-05 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=7.38D-06 MaxDP=8.64D-04 DE= 1.07D-04 OVMax= 1.21D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.40D-05 CP: 1.00D+00 E= -2856.97298758422 Delta-E= 0.000002818009 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97299040223 IErMin= 1 ErrMin= 6.58D-05 ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-05 BMatP= 1.02D-05 IDIUse=3 WtCom= 4.52D-01 WtEn= 5.48D-01 Coeff-Com: 0.569D+00 0.431D+00 Coeff-En: 0.582D+00 0.418D+00 Coeff: 0.576D+00 0.424D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=5.20D-06 MaxDP=8.21D-04 DE= 2.82D-06 OVMax= 1.17D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.09D-06 CP: 1.00D+00 9.56D-01 E= -2856.97299766221 Delta-E= -0.000010077993 Rises=F Damp=F DIIS: error= 6.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97299766221 IErMin= 3 ErrMin= 6.24D-05 ErrMax= 6.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-06 BMatP= 1.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-01 0.283D+00 0.693D+00 Coeff: 0.241D-01 0.283D+00 0.693D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=2.52D-04 DE=-1.01D-05 OVMax= 3.72D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.02D-07 CP: 1.00D+00 9.76D-01 7.41D-01 E= -2856.97299941459 Delta-E= -0.000001752376 Rises=F Damp=F DIIS: error= 6.99D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97299941459 IErMin= 4 ErrMin= 6.99D-06 ErrMax= 6.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 2.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-02 0.154D+00 0.412D+00 0.439D+00 Coeff: -0.493D-02 0.154D+00 0.412D+00 0.439D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=5.08D-07 MaxDP=3.83D-05 DE=-1.75D-06 OVMax= 3.72D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.51D-07 CP: 1.00D+00 9.78D-01 7.41D-01 4.63D-01 E= -2856.97299955064 Delta-E= -0.000000136053 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97299955064 IErMin= 5 ErrMin= 1.41D-06 ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-09 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-02 0.830D-01 0.223D+00 0.252D+00 0.445D+00 Coeff: -0.325D-02 0.830D-01 0.223D+00 0.252D+00 0.445D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=7.26D-08 MaxDP=6.48D-06 DE=-1.36D-07 OVMax= 1.45D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.99D-08 CP: 1.00D+00 9.78D-01 7.40D-01 4.70D-01 7.31D-01 E= -2856.97299955312 Delta-E= -0.000000002479 Rises=F Damp=F DIIS: error= 6.14D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97299955312 IErMin= 6 ErrMin= 6.14D-07 ErrMax= 6.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-10 BMatP= 3.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.977D-03 0.213D-01 0.573D-01 0.695D-01 0.241D+00 0.612D+00 Coeff: -0.977D-03 0.213D-01 0.573D-01 0.695D-01 0.241D+00 0.612D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.33D-08 MaxDP=3.02D-06 DE=-2.48D-09 OVMax= 4.02D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.98D-08 CP: 1.00D+00 9.78D-01 7.40D-01 4.71D-01 7.81D-01 CP: 8.45D-01 E= -2856.97299955290 Delta-E= 0.000000000218 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.97299955312 IErMin= 7 ErrMin= 2.75D-07 ErrMax= 2.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-11 BMatP= 2.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.658D-04-0.691D-03-0.202D-02 0.876D-03 0.793D-01 0.398D+00 Coeff-Com: 0.524D+00 Coeff: -0.658D-04-0.691D-03-0.202D-02 0.876D-03 0.793D-01 0.398D+00 Coeff: 0.524D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.17D-06 DE= 2.18D-10 OVMax= 1.39D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.09D-09 CP: 1.00D+00 9.78D-01 7.40D-01 4.73D-01 7.97D-01 CP: 8.91D-01 6.38D-01 E= -2856.97299955278 Delta-E= 0.000000000118 Rises=F Damp=F DIIS: error= 4.83D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -2856.97299955312 IErMin= 8 ErrMin= 4.83D-08 ErrMax= 4.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-12 BMatP= 6.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-04-0.237D-02-0.645D-02-0.618D-02 0.183D-01 0.147D+00 Coeff-Com: 0.270D+00 0.580D+00 Coeff: 0.567D-04-0.237D-02-0.645D-02-0.618D-02 0.183D-01 0.147D+00 Coeff: 0.270D+00 0.580D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.80D-09 MaxDP=2.52D-07 DE= 1.18D-10 OVMax= 3.12D-07 SCF Done: E(RB3LYP) = -2856.97299955 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0086 KE= 2.832532980836D+03 PE=-2.219088669305D+04 EE= 8.751824285550D+03 Leave Link 502 at Sat Mar 29 18:44:38 2014, MaxMem= 1048576000 cpu: 1517.2 (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 18:44:38 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 18:44:38 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 18:45:33 2014, MaxMem= 1048576000 cpu: 433.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 9.47176263D-01-5.68167011D-01 1.72852013D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000461739 0.000216623 -0.000432248 2 6 0.000039542 0.000240667 0.000247583 3 6 -0.000028997 -0.000161799 -0.000209363 4 6 0.000150061 -0.000305298 -0.000200999 5 6 0.000011518 -0.000013611 0.000062160 6 1 0.000162741 0.000064404 -0.000325648 7 1 -0.000257945 -0.000057285 0.000010473 8 1 -0.000106889 0.000085414 0.000083811 9 1 -0.000177302 -0.000386492 0.000175322 10 8 0.000297652 -0.000287024 -0.000632190 11 8 0.000616089 -0.000298262 0.000296965 12 8 0.000078837 0.000123788 0.000147638 13 1 -0.000070808 0.000136201 -0.000069430 14 8 -0.000023716 0.000226286 0.000135094 15 1 -0.000010286 -0.000026630 -0.000108931 16 6 -0.000049801 -0.000650640 -0.000089343 17 8 -0.000083004 0.000006563 0.000647181 18 8 -0.000310189 0.000565856 -0.000268841 19 6 0.000515929 0.000199622 -0.000038480 20 1 0.000130429 0.000065066 0.000141008 21 1 0.000125632 -0.000143014 0.000242516 22 1 -0.000220934 -0.000225376 0.000066942 23 6 -0.000562068 0.000481459 -0.000449760 24 6 -0.000135184 0.001044185 -0.001138202 25 6 0.000464404 -0.000211709 0.000220968 26 6 0.000426826 0.000738461 0.000007423 27 6 0.000086087 -0.000186096 -0.000641971 28 1 0.000199442 -0.000164619 0.000374022 29 1 -0.000255082 0.000165796 -0.000101061 30 1 0.000233896 0.000086462 0.000350221 31 1 -0.000222861 -0.000120314 -0.000012679 32 1 -0.000200858 0.000046455 -0.000094466 33 8 0.000001630 -0.000208983 0.000628849 34 8 -0.000534636 -0.001066088 0.000919444 35 8 0.000473078 -0.000024821 -0.000197509 36 1 -0.000216323 0.000192728 0.000078455 37 8 0.000016966 -0.000568989 0.000348413 38 1 0.000243431 0.000295190 0.000076769 39 6 -0.000572308 0.000280935 -0.000137861 40 8 0.000463636 -0.000089508 -0.000282302 41 8 -0.000141331 0.000143164 0.000401819 42 6 0.000000605 0.000039526 0.000175054 43 1 -0.000003723 -0.000134699 0.000090984 44 1 -0.000149063 0.000078243 -0.000034640 45 1 0.000167308 0.000039865 -0.000117687 46 6 -0.000752638 0.000324004 -0.000026561 47 6 -0.000726024 0.000245952 -0.000543381 48 6 -0.000625101 0.000038552 0.001367143 49 6 -0.000308958 -0.000225840 0.001161755 50 6 0.001168707 0.000853754 -0.000718363 51 1 0.000556620 -0.000072753 0.000104657 52 1 0.000224275 -0.000152525 0.000037989 53 1 -0.000252250 0.000018843 -0.000388402 54 1 -0.000224903 -0.000114284 -0.000036419 55 1 -0.000217969 -0.000539001 0.000227538 56 8 0.000513616 -0.000857512 0.000320046 57 8 -0.000139117 0.000103679 -0.000547654 58 8 0.001223940 0.000164961 -0.000465026 59 1 0.000019093 -0.000131974 -0.000206786 60 8 0.000776405 -0.000216185 -0.000049276 61 1 -0.000403730 0.000396444 -0.000231052 62 6 -0.000583992 -0.000390858 0.000031770 63 8 0.000712055 0.000904180 0.000318252 64 8 -0.000049390 0.000057749 -0.000432938 65 6 0.000236892 -0.001318814 0.000366537 66 1 -0.000181172 0.000359027 -0.000145124 67 1 -0.000677637 -0.000120363 -0.000337284 68 1 -0.000016973 0.000077536 0.000194084 69 6 -0.000811242 0.000128556 -0.000340231 70 6 0.000262805 0.000281690 0.000600655 71 6 -0.000362264 0.000212370 0.000560018 72 6 -0.000837546 -0.000470959 -0.000186380 73 6 0.000642247 0.000016241 0.000089222 74 1 0.000114034 0.000051022 0.000198349 75 1 -0.000189365 0.000116921 -0.000210221 76 1 0.000136671 -0.000401494 0.000221576 77 1 -0.000146275 -0.000206017 0.000074565 78 1 -0.000133875 -0.000025734 -0.000070371 79 8 0.000363635 0.000321387 0.000258267 80 8 0.000116616 0.000057915 -0.000041812 81 1 0.000084025 0.000061372 -0.000110082 82 8 0.000796514 -0.000003620 -0.001070789 83 1 -0.000591480 -0.000239673 0.000648643 84 8 -0.000101963 0.000696372 -0.000236592 85 1 0.000300474 0.000352166 -0.000343632 86 6 0.000682104 -0.000399431 0.000581250 87 8 -0.000230996 -0.000338700 -0.000524651 88 8 -0.000416103 -0.000089347 -0.000397737 89 1 -0.000060457 0.000242688 -0.000047053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367143 RMS 0.000395632 Leave Link 716 at Sat Mar 29 18:45:33 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 0.002011132 RMS 0.000385089 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 = .38509D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -3.17D-04 DEPred=-3.05D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 1.0631D+00 1.2008D+00 Trust test= 1.04D+00 RLast= 4.00D-01 DXMaxT set to 1.06D+00 ITU= 1 1 0 0 0 -1 1 1 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00105 0.00321 0.00332 0.00484 0.00503 Eigenvalues --- 0.00526 0.00547 0.00557 0.00592 0.00631 Eigenvalues --- 0.00686 0.00975 0.01009 0.01084 0.01130 Eigenvalues --- 0.01242 0.01276 0.01292 0.01295 0.01347 Eigenvalues --- 0.01372 0.01378 0.01414 0.01459 0.01477 Eigenvalues --- 0.01508 0.01525 0.01543 0.01573 0.01578 Eigenvalues --- 0.01586 0.01606 0.01709 0.01800 0.01906 Eigenvalues --- 0.01939 0.02178 0.02219 0.02268 0.02310 Eigenvalues --- 0.02424 0.02872 0.02891 0.03002 0.03197 Eigenvalues --- 0.03459 0.03629 0.03773 0.04077 0.04286 Eigenvalues --- 0.04378 0.04403 0.04428 0.04589 0.04614 Eigenvalues --- 0.04646 0.04686 0.04844 0.04879 0.04910 Eigenvalues --- 0.04969 0.04996 0.05054 0.05161 0.05241 Eigenvalues --- 0.05263 0.05431 0.05566 0.05659 0.05706 Eigenvalues --- 0.05761 0.05960 0.06005 0.06170 0.06345 Eigenvalues --- 0.06373 0.06436 0.06597 0.06683 0.06778 Eigenvalues --- 0.06842 0.06970 0.07049 0.07064 0.07103 Eigenvalues --- 0.07145 0.07318 0.07470 0.07493 0.07709 Eigenvalues --- 0.08005 0.08267 0.08561 0.08935 0.09403 Eigenvalues --- 0.09445 0.09584 0.09644 0.10166 0.10240 Eigenvalues --- 0.10310 0.10692 0.10746 0.10765 0.10918 Eigenvalues --- 0.11412 0.11479 0.11832 0.12171 0.12689 Eigenvalues --- 0.13323 0.14870 0.15120 0.15510 0.15748 Eigenvalues --- 0.15894 0.15938 0.15942 0.15973 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16012 0.16048 Eigenvalues --- 0.16098 0.16181 0.16305 0.16540 0.16675 Eigenvalues --- 0.16858 0.16935 0.17299 0.17469 0.18129 Eigenvalues --- 0.18918 0.19219 0.19462 0.19540 0.19725 Eigenvalues --- 0.19904 0.20176 0.20355 0.20658 0.21006 Eigenvalues --- 0.21418 0.22578 0.23490 0.23829 0.24319 Eigenvalues --- 0.24750 0.24931 0.24980 0.24986 0.25000 Eigenvalues --- 0.25041 0.25150 0.25415 0.25438 0.25625 Eigenvalues --- 0.25788 0.26102 0.26375 0.26949 0.26970 Eigenvalues --- 0.27237 0.27573 0.27689 0.27739 0.27922 Eigenvalues --- 0.28035 0.28185 0.28375 0.28619 0.29185 Eigenvalues --- 0.30194 0.30377 0.30516 0.30612 0.30679 Eigenvalues --- 0.30722 0.30761 0.30821 0.30838 0.30872 Eigenvalues --- 0.30881 0.31010 0.31089 0.31100 0.31141 Eigenvalues --- 0.31147 0.31176 0.31307 0.31500 0.31547 Eigenvalues --- 0.31601 0.31735 0.31783 0.31844 0.31888 Eigenvalues --- 0.31910 0.31939 0.31947 0.32240 0.32706 Eigenvalues --- 0.33337 0.33551 0.34040 0.36185 0.37398 Eigenvalues --- 0.38195 0.38947 0.39903 0.40313 0.40770 Eigenvalues --- 0.40852 0.40892 0.41116 0.41412 0.42037 Eigenvalues --- 0.42160 0.42308 0.42536 0.42768 0.42796 Eigenvalues --- 0.43603 0.43722 0.44027 0.44116 0.44183 Eigenvalues --- 0.44596 0.44882 0.45275 0.46122 0.46857 Eigenvalues --- 0.50875 0.51882 0.52697 0.52916 0.53185 Eigenvalues --- 0.53231 0.53386 0.53558 0.53706 0.53819 Eigenvalues --- 0.53989 0.54034 0.54100 0.54337 0.54389 Eigenvalues --- 0.55228 0.75404 0.89557 0.89801 0.90288 Eigenvalues --- 0.91409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.59549573D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.78D-04 SmlDif= 1.00D-05 RMS Error= 0.1273497230D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.96648 0.45700 -0.41905 -0.08650 0.08207 Iteration 1 RMS(Cart)= 0.04673649 RMS(Int)= 0.00109738 Iteration 2 RMS(Cart)= 0.00128098 RMS(Int)= 0.00002153 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00002141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002141 ITry= 1 IFail=0 DXMaxC= 2.04D-01 DCOld= 1.00D+10 DXMaxT= 1.06D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53742 0.00000 0.00003 0.00036 0.00040 2.53783 R2 2.59167 0.00040 0.00005 -0.00041 -0.00035 2.59132 R3 2.85166 0.00053 -0.00008 0.00026 0.00018 2.85185 R4 2.88832 0.00038 -0.00008 0.00086 0.00077 2.88909 R5 2.06943 0.00044 -0.00024 0.00144 0.00119 2.07062 R6 2.77567 -0.00035 -0.00023 -0.00122 -0.00146 2.77420 R7 2.60797 0.00029 0.00075 0.00079 0.00155 2.60951 R8 2.90766 0.00027 -0.00030 0.00038 0.00008 2.90774 R9 2.06409 0.00027 -0.00009 0.00084 0.00075 2.06484 R10 2.66924 0.00022 0.00010 0.00023 0.00033 2.66958 R11 2.84319 0.00017 -0.00037 0.00007 -0.00029 2.84290 R12 2.07741 0.00011 -0.00011 0.00023 0.00012 2.07752 R13 2.70991 -0.00020 0.00018 0.00014 0.00033 2.71024 R14 2.05015 0.00013 -0.00006 0.00044 0.00037 2.05052 R15 2.72124 -0.00045 0.00021 -0.00163 -0.00141 2.71983 R16 1.83524 0.00003 -0.00003 -0.00007 -0.00010 1.83514 R17 1.83339 -0.00003 0.00000 -0.00009 -0.00008 1.83331 R18 2.54075 0.00114 -0.00035 0.00133 0.00099 2.54174 R19 2.28635 0.00055 -0.00021 -0.00028 -0.00049 2.28586 R20 2.72261 0.00046 -0.00039 0.00068 0.00029 2.72291 R21 2.06158 0.00010 -0.00019 0.00047 0.00029 2.06187 R22 2.06249 0.00027 -0.00013 0.00050 0.00037 2.06286 R23 2.06707 0.00020 0.00004 0.00101 0.00105 2.06813 R24 2.89538 -0.00080 0.00077 -0.00217 -0.00140 2.89397 R25 2.08031 0.00043 -0.00017 0.00069 0.00052 2.08084 R26 2.69930 -0.00036 0.00001 -0.00049 -0.00047 2.69883 R27 2.88491 -0.00021 0.00046 0.00001 0.00047 2.88538 R28 2.91319 -0.00028 -0.00020 -0.00024 -0.00044 2.91275 R29 2.06620 0.00003 -0.00016 -0.00004 -0.00020 2.06600 R30 2.65461 -0.00040 -0.00021 -0.00136 -0.00157 2.65305 R31 2.70102 0.00019 0.00036 0.00276 0.00312 2.70414 R32 2.91797 -0.00002 -0.00005 0.00048 0.00043 2.91840 R33 2.06611 0.00031 -0.00009 0.00094 0.00085 2.06696 R34 2.67459 0.00019 -0.00021 -0.00154 -0.00175 2.67284 R35 2.90514 0.00100 0.00021 0.00154 0.00176 2.90690 R36 2.07388 0.00033 -0.00003 0.00144 0.00141 2.07529 R37 2.66650 -0.00004 -0.00025 -0.00080 -0.00105 2.66545 R38 2.06803 0.00017 -0.00005 0.00083 0.00078 2.06881 R39 2.71438 0.00020 -0.00012 0.00168 0.00156 2.71595 R40 1.83766 -0.00023 -0.00001 -0.00027 -0.00029 1.83738 R41 1.84152 -0.00018 0.00002 0.00025 0.00027 1.84179 R42 2.52343 0.00039 -0.00012 0.00047 0.00034 2.52378 R43 2.29441 0.00016 -0.00008 0.00016 0.00008 2.29449 R44 2.72408 -0.00009 -0.00002 -0.00028 -0.00030 2.72378 R45 2.06474 0.00017 -0.00006 0.00044 0.00038 2.06512 R46 2.06417 0.00016 -0.00006 0.00048 0.00042 2.06459 R47 2.05847 0.00019 -0.00007 0.00056 0.00049 2.05896 R48 2.91175 -0.00135 0.00080 -0.00077 0.00004 2.91180 R49 2.06959 0.00031 0.00004 0.00189 0.00192 2.07151 R50 2.69826 -0.00018 -0.00063 -0.00466 -0.00529 2.69297 R51 2.87532 -0.00032 0.00040 0.00074 0.00114 2.87646 R52 2.93728 -0.00081 0.00035 -0.00321 -0.00287 2.93441 R53 2.06270 0.00042 -0.00025 0.00049 0.00024 2.06294 R54 2.69787 -0.00068 -0.00049 -0.00203 -0.00254 2.69534 R55 2.66094 -0.00021 0.00076 0.00233 0.00309 2.66403 R56 2.89777 0.00036 -0.00029 -0.00139 -0.00167 2.89610 R57 2.07473 0.00017 -0.00011 0.00047 0.00036 2.07509 R58 2.66822 0.00111 -0.00029 0.00062 0.00033 2.66855 R59 2.95347 0.00041 0.00038 -0.00145 -0.00105 2.95242 R60 2.06917 0.00037 -0.00005 0.00202 0.00198 2.07115 R61 2.69376 -0.00044 -0.00004 -0.00040 -0.00044 2.69332 R62 2.06253 0.00007 -0.00001 0.00036 0.00035 2.06288 R63 2.70230 -0.00056 0.00018 0.00024 0.00042 2.70272 R64 1.84090 0.00005 -0.00026 -0.00110 -0.00136 1.83955 R65 1.83645 0.00041 0.00008 0.00152 0.00160 1.83805 R66 2.53071 0.00030 0.00043 0.00143 0.00186 2.53258 R67 2.29082 0.00041 -0.00017 0.00026 0.00009 2.29091 R68 2.73874 -0.00084 -0.00022 -0.00188 -0.00210 2.73664 R69 2.06314 0.00018 -0.00006 0.00021 0.00015 2.06329 R70 2.06215 0.00071 -0.00023 0.00181 0.00158 2.06373 R71 2.05881 0.00020 -0.00007 0.00074 0.00067 2.05948 R72 2.91721 -0.00021 0.00008 0.00112 0.00121 2.91842 R73 2.07104 0.00016 -0.00001 0.00098 0.00096 2.07200 R74 2.70111 0.00063 -0.00027 -0.00034 -0.00060 2.70051 R75 2.92112 0.00066 -0.00098 -0.00148 -0.00245 2.91866 R76 2.93052 -0.00020 0.00006 -0.00066 -0.00060 2.92992 R77 2.06962 0.00014 -0.00019 0.00045 0.00026 2.06988 R78 2.74999 0.00024 -0.00001 0.00252 0.00251 2.75250 R79 2.59462 0.00027 -0.00016 -0.00289 -0.00305 2.59156 R80 2.91215 -0.00011 0.00011 0.00036 0.00046 2.91261 R81 2.07004 0.00029 -0.00032 -0.00027 -0.00058 2.06946 R82 2.70921 -0.00024 0.00033 0.00288 0.00322 2.71242 R83 2.90776 0.00017 0.00015 0.00067 0.00080 2.90856 R84 2.06981 0.00029 -0.00021 0.00039 0.00018 2.06999 R85 2.66785 -0.00017 0.00019 0.00016 0.00035 2.66819 R86 2.06989 0.00023 -0.00019 0.00030 0.00012 2.07001 R87 1.84976 -0.00003 0.00023 0.00147 0.00169 1.85145 R88 1.82877 -0.00013 -0.00012 -0.00146 -0.00158 1.82719 R89 1.84720 0.00004 -0.00009 0.00015 0.00006 1.84726 R90 2.52934 0.00023 0.00018 0.00153 0.00171 2.53106 R91 2.28724 0.00036 -0.00013 0.00023 0.00011 2.28735 R92 1.85898 0.00013 0.00009 0.00058 0.00066 1.85964 A1 2.15859 -0.00010 0.00026 0.00115 0.00136 2.15996 A2 2.10881 -0.00030 -0.00034 0.00164 0.00132 2.11013 A3 2.01426 0.00039 0.00007 -0.00322 -0.00312 2.01113 A4 1.92424 0.00000 -0.00032 -0.00160 -0.00192 1.92232 A5 1.90586 -0.00004 0.00089 0.00249 0.00332 1.90918 A6 1.92674 -0.00032 -0.00154 -0.00044 -0.00197 1.92478 A7 1.87579 0.00000 -0.00026 -0.00146 -0.00170 1.87409 A8 1.96387 0.00004 -0.00066 -0.00044 -0.00112 1.96275 A9 1.86496 0.00034 0.00207 0.00165 0.00375 1.86871 A10 1.89332 -0.00006 0.00109 0.00015 0.00119 1.89451 A11 1.88748 0.00007 -0.00073 -0.00163 -0.00234 1.88514 A12 1.96439 -0.00004 0.00033 0.00263 0.00296 1.96736 A13 1.89771 0.00000 -0.00073 0.00065 -0.00006 1.89765 A14 1.95243 0.00010 -0.00012 0.00001 -0.00011 1.95232 A15 1.86639 -0.00006 0.00007 -0.00194 -0.00187 1.86451 A16 1.92360 -0.00002 0.00013 -0.00159 -0.00149 1.92211 A17 1.87247 0.00012 -0.00079 -0.00006 -0.00083 1.87164 A18 1.85752 0.00001 0.00040 0.00179 0.00221 1.85973 A19 1.91497 -0.00007 0.00031 0.00155 0.00187 1.91684 A20 1.96432 0.00002 -0.00021 -0.00073 -0.00094 1.96339 A21 1.92808 -0.00006 0.00013 -0.00098 -0.00086 1.92722 A22 2.13007 0.00003 -0.00003 -0.00101 -0.00108 2.12900 A23 2.05510 -0.00010 0.00014 0.00000 0.00016 2.05526 A24 2.09780 0.00006 -0.00010 0.00093 0.00085 2.09865 A25 2.02326 0.00012 0.00084 0.00344 0.00417 2.02744 A26 2.05685 0.00075 0.00151 0.00056 0.00207 2.05892 A27 1.88541 0.00025 -0.00002 0.00262 0.00260 1.88801 A28 1.88722 0.00008 -0.00020 0.00012 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0.95077 D102 3.05470 -0.00009 -0.00008 -0.00112 -0.00121 3.05349 D103 3.10063 0.00050 0.00130 0.00481 0.00612 3.10675 D104 -1.11143 -0.00003 0.00125 0.00195 0.00320 -1.10823 D105 0.99449 -0.00010 0.00026 -0.00025 0.00000 0.99449 D106 1.07384 0.00066 0.00093 0.00680 0.00775 1.08159 D107 -3.13823 0.00013 0.00088 0.00395 0.00483 -3.13339 D108 -1.03230 0.00006 -0.00010 0.00174 0.00163 -1.03067 D109 1.40825 -0.00025 -0.00081 -0.00129 -0.00210 1.40615 D110 -0.76592 -0.00016 -0.00077 -0.00401 -0.00478 -0.77070 D111 -2.81334 -0.00017 -0.00090 -0.00158 -0.00248 -2.81581 D112 2.14708 -0.00046 0.00839 -0.00539 0.00303 2.15011 D113 -2.04329 -0.00058 0.00990 -0.00526 0.00461 -2.03868 D114 0.06570 -0.00006 0.00766 -0.00410 0.00356 0.06926 D115 3.10864 -0.00015 -0.00433 -0.00087 -0.00522 3.10343 D116 0.02367 0.00006 0.00576 -0.00274 0.00304 0.02672 D117 -1.07039 0.00000 0.00013 0.00143 0.00156 -1.06883 D118 1.03708 0.00003 0.00010 0.00160 0.00171 1.03879 D119 3.12441 0.00001 0.00009 0.00136 0.00145 3.12586 D120 -2.82088 0.00028 0.00075 -0.00378 -0.00304 -2.82392 D121 1.38428 -0.00002 -0.00080 -0.00021 -0.00100 1.38328 D122 -0.73420 -0.00022 0.00103 -0.00377 -0.00274 -0.73694 D123 1.36743 0.00044 0.00054 -0.00460 -0.00404 1.36339 D124 -0.71059 0.00014 -0.00102 -0.00103 -0.00201 -0.71259 D125 -2.82907 -0.00006 0.00082 -0.00459 -0.00374 -2.83281 D126 -0.78400 0.00048 0.00048 -0.00485 -0.00438 -0.78838 D127 -2.86202 0.00017 -0.00107 -0.00128 -0.00235 -2.86437 D128 1.30268 -0.00003 0.00076 -0.00484 -0.00409 1.29859 D129 1.27395 0.00023 -0.00305 -0.01457 -0.01765 1.25630 D130 -0.79696 -0.00040 -0.00285 -0.01786 -0.02071 -0.81767 D131 -2.88084 -0.00168 0.00006 -0.01796 -0.01792 -2.89877 D132 2.02604 -0.00083 0.00481 -0.00057 0.00421 2.03025 D133 -1.10217 -0.00003 0.02165 -0.01956 0.00208 -1.10009 D134 -2.20992 -0.00056 0.00485 -0.00122 0.00362 -2.20631 D135 0.94506 0.00024 0.02169 -0.02021 0.00148 0.94654 D136 -0.09399 -0.00001 0.00280 -0.00299 -0.00018 -0.09417 D137 3.06099 0.00079 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3.06925 D155 -1.15838 0.00013 -0.00156 0.00539 0.00381 -1.15458 D156 3.02194 0.00004 -0.00082 -0.00433 -0.00518 3.01676 D157 -1.16990 -0.00010 -0.00139 -0.00488 -0.00628 -1.17618 D158 0.87999 0.00011 -0.00157 0.00477 0.00319 0.88318 D159 -1.16964 0.00032 -0.00154 -0.00368 -0.00523 -1.17488 D160 0.92171 0.00018 -0.00211 -0.00422 -0.00633 0.91538 D161 2.97159 0.00039 -0.00229 0.00543 0.00314 2.97473 D162 1.12309 0.00019 0.00160 0.00701 0.00864 1.13174 D163 -3.03485 -0.00025 0.00195 0.00775 0.00967 -3.02519 D164 -0.97648 0.00034 0.00091 0.01058 0.01148 -0.96500 D165 -2.44061 0.00086 -0.00062 0.00872 0.00810 -2.43251 D166 -0.36737 -0.00039 0.00257 0.00680 0.00936 -0.35801 D167 1.73992 0.00012 0.00138 0.00838 0.00977 1.74969 D168 1.75810 0.00077 0.00041 0.00662 0.00703 1.76513 D169 -2.45185 -0.00048 0.00360 0.00470 0.00829 -2.44356 D170 -0.34455 0.00003 0.00242 0.00628 0.00869 -0.33586 D171 -0.33770 0.00068 -0.00029 -0.00305 -0.00334 -0.34104 D172 1.73554 -0.00057 0.00291 -0.00497 -0.00208 1.73346 D173 -2.44036 -0.00005 0.00172 -0.00339 -0.00167 -2.44203 D174 2.09894 -0.00003 0.00944 0.12161 0.13105 2.23000 D175 -0.03791 0.00036 0.00875 0.12861 0.13737 0.09946 D176 -2.13757 0.00035 0.00839 0.12616 0.13453 -2.00304 D177 2.71851 -0.00032 -0.00891 -0.01059 -0.01949 2.69902 D178 -1.46471 -0.00037 -0.00718 -0.00743 -0.01464 -1.47935 D179 0.64381 -0.00039 -0.00849 -0.01166 -0.02013 0.62368 D180 -3.11515 0.00191 0.00429 0.01373 0.01799 -3.09716 D181 0.01249 0.00107 -0.01334 0.03356 0.02024 0.03273 D182 -0.96530 0.00016 0.00573 0.03278 0.03852 -0.92679 D183 1.14689 -0.00011 0.00578 0.02810 0.03388 1.18076 D184 -3.05484 -0.00021 0.00550 0.02833 0.03383 -3.02101 D185 -2.60785 -0.00005 0.00521 0.01203 0.01724 -2.59061 D186 1.55773 0.00003 0.00417 0.01077 0.01494 1.57268 D187 -0.53365 -0.00019 0.00464 0.01082 0.01546 -0.51819 D188 1.64412 0.00014 0.00389 0.01168 0.01558 1.65970 D189 -0.47348 0.00022 0.00285 0.01043 0.01328 -0.46020 D190 -2.56487 0.00000 0.00332 0.01048 0.01381 -2.55106 D191 -0.54428 -0.00012 0.00544 0.01211 0.01756 -0.52672 D192 -2.66188 -0.00004 0.00440 0.01086 0.01526 -2.64662 D193 1.52992 -0.00026 0.00486 0.01091 0.01578 1.54570 D194 -0.63774 0.00004 -0.00102 -0.00670 -0.00773 -0.64547 D195 -2.69969 0.00010 -0.00180 -0.00676 -0.00857 -2.70826 D196 1.57938 -0.00007 -0.00215 -0.00625 -0.00840 1.57098 D197 2.44800 -0.00023 0.00481 -0.01142 -0.00661 2.44139 D198 -0.72221 0.00011 0.00391 0.00375 0.00766 -0.71455 D199 -1.75778 -0.00027 0.00461 -0.01230 -0.00770 -1.76548 D200 1.35519 0.00008 0.00370 0.00288 0.00658 1.36177 D201 0.22797 -0.00020 0.00496 -0.01373 -0.00877 0.21919 D202 -2.94224 0.00015 0.00405 0.00145 0.00550 -2.93675 D203 1.54966 -0.00006 -0.00025 -0.01445 -0.01470 1.53496 D204 -0.54986 -0.00001 -0.00073 -0.01685 -0.01756 -0.56742 D205 -2.64222 0.00002 0.00053 -0.01001 -0.00948 -2.65170 D206 -0.53642 0.00001 0.00031 -0.00636 -0.00605 -0.54247 D207 -2.63594 0.00007 -0.00017 -0.00876 -0.00891 -2.64485 D208 1.55489 0.00010 0.00109 -0.00192 -0.00084 1.55405 D209 -2.61807 -0.00006 -0.00015 -0.01179 -0.01194 -2.63001 D210 1.56560 -0.00001 -0.00063 -0.01419 -0.01480 1.55080 D211 -0.52676 0.00002 0.00063 -0.00734 -0.00673 -0.53348 D212 1.18745 -0.00008 -0.00106 0.00379 0.00271 1.19015 D213 -0.92448 0.00006 -0.00039 0.01200 0.01159 -0.91289 D214 -2.97203 0.00015 -0.00103 0.00716 0.00612 -2.96590 D215 0.64633 0.00003 -0.00264 -0.05198 -0.05462 0.59172 D216 2.78747 0.00000 -0.00312 -0.05369 -0.05682 2.73065 D217 -1.44637 -0.00003 -0.00304 -0.05342 -0.05646 -1.50284 D218 -0.51707 0.00013 0.00139 0.00895 0.01037 -0.50670 D219 1.52765 -0.00019 0.00266 0.01133 0.01401 1.54165 D220 -2.73281 -0.00037 0.00217 0.00795 0.01015 -2.72266 D221 1.57341 0.00027 0.00128 0.00992 0.01121 1.58462 D222 -2.66506 -0.00006 0.00256 0.01230 0.01484 -2.65021 D223 -0.64233 -0.00024 0.00206 0.00892 0.01098 -0.63134 D224 -2.60923 0.00036 0.00171 0.01441 0.01613 -2.59310 D225 -0.56451 0.00004 0.00298 0.01679 0.01977 -0.54474 D226 1.45822 -0.00014 0.00249 0.01341 0.01591 1.47412 D227 1.93530 0.00056 0.01268 0.16295 0.17566 2.11097 D228 -2.22148 0.00048 0.01351 0.16417 0.17765 -2.04383 D229 -0.13412 0.00049 0.01428 0.17023 0.18451 0.05039 D230 -1.03846 -0.00010 -0.00592 -0.01775 -0.02366 -1.06212 D231 1.04725 -0.00015 -0.00346 -0.01213 -0.01559 1.03166 D232 3.13763 0.00009 -0.00420 -0.01179 -0.01599 3.12164 D233 -3.06614 -0.00026 -0.00645 -0.02034 -0.02679 -3.09292 D234 -0.98043 -0.00031 -0.00399 -0.01472 -0.01871 -0.99914 D235 1.10995 -0.00007 -0.00473 -0.01438 -0.01911 1.09083 D236 1.18273 -0.00077 -0.00634 -0.02151 -0.02784 1.15489 D237 -3.01475 -0.00082 -0.00388 -0.01589 -0.01976 -3.03451 D238 -0.92437 -0.00058 -0.00462 -0.01555 -0.02017 -0.94454 D239 1.05925 -0.00012 -0.00147 0.01202 0.01053 1.06979 D240 -1.13984 -0.00035 -0.00154 0.01021 0.00868 -1.13115 D241 3.08730 -0.00033 -0.00207 0.00896 0.00690 3.09420 D242 -0.01689 -0.00001 0.00045 0.00149 0.00194 -0.01496 D243 -3.13013 -0.00037 0.00136 -0.01355 -0.01219 3.14087 Item Value Threshold Converged? Maximum Force 0.002011 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.203763 0.001800 NO RMS Displacement 0.046842 0.001200 NO Predicted change in Energy=-3.801663D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 18:45:33 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.396617 0.742124 0.829708 2 6 0 -5.560980 -0.107387 -0.481619 3 6 0 -6.397436 0.208041 -1.721863 4 6 0 -7.859130 -0.179956 -1.438070 5 6 0 -8.286596 0.356591 -0.099186 6 1 0 -6.025107 -0.405823 -2.545550 7 1 0 -8.474665 0.266060 -2.232309 8 1 0 -9.340545 0.465891 0.134616 9 1 0 -5.681070 -1.160362 -0.203343 10 8 0 -6.038225 0.701485 0.646706 11 8 0 -4.240243 0.234404 -0.695388 12 8 0 -6.280690 1.555254 -2.130578 13 1 0 -6.488694 2.121733 -1.369723 14 8 0 -7.921531 -1.611415 -1.500875 15 1 0 -8.751730 -1.895759 -1.087230 16 6 0 -7.851887 1.343450 2.136847 17 8 0 -7.110463 1.149317 3.242159 18 8 0 -8.853345 2.019966 2.187843 19 6 0 -6.215183 0.030566 3.394040 20 1 0 -5.197697 0.322306 3.129283 21 1 0 -6.269824 -0.238006 4.450693 22 1 0 -6.536031 -0.822937 2.788803 23 6 0 -2.214496 -1.070034 -0.766973 24 6 0 -0.897771 0.913151 -0.964301 25 6 0 -1.783022 1.677842 0.039380 26 6 0 -2.540324 0.706074 0.970602 27 6 0 -3.240508 -0.380946 0.137305 28 1 0 -1.472281 -1.575671 -0.129842 29 1 0 -2.520639 2.240806 -0.539723 30 1 0 -1.809856 0.206759 1.621094 31 1 0 -3.704610 -1.124124 0.793665 32 1 0 -0.544116 1.579114 -1.755935 33 8 0 -1.562516 -0.132416 -1.624550 34 8 0 0.230039 0.444992 -0.218278 35 8 0 -1.016886 2.630461 0.750786 36 1 0 -0.255681 2.153291 1.122594 37 8 0 -3.426686 1.377989 1.838009 38 1 0 -4.241256 1.578487 1.341841 39 6 0 -2.863727 -2.160542 -1.615886 40 8 0 -2.159443 -2.434439 -2.717063 41 8 0 -3.869338 -2.748719 -1.273757 42 6 0 -2.687481 -3.490699 -3.543515 43 1 0 -2.716597 -4.430617 -2.986785 44 1 0 -3.696524 -3.240474 -3.879447 45 1 0 -2.004866 -3.562609 -4.389678 46 6 0 2.598570 0.678322 -0.644982 47 6 0 3.678706 -1.076591 0.524694 48 6 0 2.960336 -1.995042 -0.500803 49 6 0 1.480889 -1.610433 -0.610448 50 6 0 1.314829 -0.102886 -0.985515 51 1 0 3.331098 0.495855 -1.439813 52 1 0 3.017624 -3.020505 -0.112291 53 1 0 1.019655 -2.224160 -1.392645 54 1 0 1.102867 0.002651 -2.051154 55 1 0 3.586304 -1.482187 1.533991 56 8 0 3.108145 0.228013 0.607354 57 8 0 5.034163 -0.976823 0.150311 58 8 0 3.522008 -1.914821 -1.793946 59 1 0 4.427715 -2.264305 -1.722162 60 8 0 0.869658 -1.907395 0.642361 61 1 0 0.411706 -1.094199 0.916309 62 6 0 2.305415 2.171969 -0.638252 63 8 0 2.468731 2.752868 0.558399 64 8 0 1.946298 2.747713 -1.642851 65 6 0 2.139576 4.162477 0.601407 66 1 0 2.679297 4.700872 -0.180230 67 1 0 1.064201 4.290077 0.460257 68 1 0 2.444293 4.497087 1.592827 69 6 0 7.337544 -1.573402 0.569680 70 6 0 7.566234 0.662968 -0.307740 71 6 0 6.755940 1.329554 0.833742 72 6 0 6.243133 0.296827 1.856520 73 6 0 6.014549 -1.070302 1.187438 74 1 0 7.867149 -2.164303 1.326365 75 1 0 5.902313 1.850534 0.387464 76 1 0 7.034528 0.181535 2.605038 77 1 0 5.670664 -1.789008 1.939174 78 1 0 6.903565 0.351057 -1.122197 79 8 0 8.235778 -0.519404 0.216924 80 8 0 8.520703 1.505546 -0.817426 81 1 0 8.820290 2.036416 -0.050402 82 8 0 7.615738 2.264216 1.502614 83 1 0 7.223524 3.146354 1.448679 84 8 0 5.106201 0.749757 2.560676 85 1 0 4.388305 0.906307 1.915941 86 6 0 7.116348 -2.494299 -0.650347 87 8 0 7.989018 -2.273150 -1.642048 88 8 0 6.254507 -3.342383 -0.705874 89 1 0 8.574086 -1.539290 -1.346145 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1284125 0.0228359 0.0211370 Leave Link 202 at Sat Mar 29 18:45:33 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7743.0662680568 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 18:45:33 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-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= 707 707 707 707 707 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 18:45:36 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 18:45:36 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9-213031/Gau-37574.chk" B after Tr= 0.005438 0.000069 -0.002719 Rot= 1.000000 0.000787 0.000009 0.000169 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= -2856.87574515578 Leave Link 401 at Sat Mar 29 18:45:41 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= 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= -2856.95865107055 DIIS: error= 2.71D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95865107055 IErMin= 1 ErrMin= 2.71D-03 ErrMax= 2.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-03 BMatP= 8.18D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.71D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.382 Goal= None Shift= 0.000 GapD= 1.382 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.93D-04 MaxDP=2.22D-02 OVMax= 1.61D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.93D-04 CP: 1.00D+00 E= -2856.97292022036 Delta-E= -0.014269149811 Rises=F Damp=F DIIS: error= 2.33D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97292022036 IErMin= 2 ErrMin= 2.33D-04 ErrMax= 2.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-04 BMatP= 8.18D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 Coeff-Com: -0.451D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.450D-01 0.105D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.45D-05 MaxDP=3.68D-03 DE=-1.43D-02 OVMax= 3.01D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.29D-05 CP: 1.00D+00 1.06D+00 E= -2856.97292338974 Delta-E= -0.000003169378 Rises=F Damp=F DIIS: error= 3.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97292338974 IErMin= 2 ErrMin= 2.33D-04 ErrMax= 3.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-04 BMatP= 1.79D-04 IDIUse=3 WtCom= 3.57D-01 WtEn= 6.43D-01 Coeff-Com: -0.453D-01 0.621D+00 0.425D+00 Coeff-En: 0.000D+00 0.496D+00 0.504D+00 Coeff: -0.162D-01 0.540D+00 0.476D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=2.46D-03 DE=-3.17D-06 OVMax= 2.96D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.28D-05 CP: 1.00D+00 1.09D+00 4.56D-01 E= -2856.97313082450 Delta-E= -0.000207434758 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97313082450 IErMin= 4 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-05 BMatP= 1.79D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: -0.202D-01 0.227D+00 0.298D+00 0.495D+00 Coeff-En: 0.000D+00 0.000D+00 0.104D+00 0.896D+00 Coeff: -0.202D-01 0.227D+00 0.297D+00 0.496D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.63D-06 MaxDP=8.18D-04 DE=-2.07D-04 OVMax= 1.49D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.97311537020 Delta-E= 0.000015454294 Rises=F Damp=F DIIS: error= 6.97D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97311537020 IErMin= 1 ErrMin= 6.97D-05 ErrMax= 6.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 1.07D-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=7.63D-06 MaxDP=8.18D-04 DE= 1.55D-05 OVMax= 1.48D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.41D-05 CP: 1.00D+00 E= -2856.97310957675 Delta-E= 0.000005793452 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97311537020 IErMin= 1 ErrMin= 6.97D-05 ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-05 BMatP= 1.07D-05 IDIUse=3 WtCom= 4.42D-01 WtEn= 5.58D-01 Coeff-Com: 0.592D+00 0.408D+00 Coeff-En: 0.631D+00 0.369D+00 Coeff: 0.614D+00 0.386D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.55D-06 MaxDP=8.26D-04 DE= 5.79D-06 OVMax= 1.37D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.40D-06 CP: 1.00D+00 9.46D-01 E= -2856.97312363085 Delta-E= -0.000014054103 Rises=F Damp=F DIIS: error= 5.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97312363085 IErMin= 3 ErrMin= 5.07D-05 ErrMax= 5.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 1.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-01 0.226D+00 0.749D+00 Coeff: 0.250D-01 0.226D+00 0.749D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=2.33D-04 DE=-1.41D-05 OVMax= 3.81D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.67D-07 CP: 1.00D+00 9.67D-01 7.82D-01 E= -2856.97312481697 Delta-E= -0.000001186116 Rises=F Damp=F DIIS: error= 7.84D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97312481697 IErMin= 4 ErrMin= 7.84D-06 ErrMax= 7.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-07 BMatP= 1.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-02 0.123D+00 0.454D+00 0.428D+00 Coeff: -0.506D-02 0.123D+00 0.454D+00 0.428D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.48D-07 MaxDP=4.87D-05 DE=-1.19D-06 OVMax= 5.90D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 9.67D-01 7.89D-01 4.57D-01 E= -2856.97312497222 Delta-E= -0.000000155256 Rises=F Damp=F DIIS: error= 9.14D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97312497222 IErMin= 5 ErrMin= 9.14D-07 ErrMax= 9.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 1.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-02 0.650D-01 0.241D+00 0.240D+00 0.457D+00 Coeff: -0.325D-02 0.650D-01 0.241D+00 0.240D+00 0.457D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.17D-08 MaxDP=7.96D-06 DE=-1.55D-07 OVMax= 1.99D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.99D-08 CP: 1.00D+00 9.67D-01 7.90D-01 4.56D-01 7.43D-01 E= -2856.97312497446 Delta-E= -0.000000002236 Rises=F Damp=F DIIS: error= 3.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97312497446 IErMin= 6 ErrMin= 3.68D-07 ErrMax= 3.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-10 BMatP= 2.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.955D-03 0.163D-01 0.606D-01 0.644D-01 0.246D+00 0.614D+00 Coeff: -0.955D-03 0.163D-01 0.606D-01 0.644D-01 0.246D+00 0.614D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=2.99D-06 DE=-2.24D-09 OVMax= 8.00D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.93D-08 CP: 1.00D+00 9.67D-01 7.89D-01 4.60D-01 8.00D-01 CP: 8.03D-01 E= -2856.97312497441 Delta-E= 0.000000000055 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.97312497446 IErMin= 7 ErrMin= 1.58D-07 ErrMax= 1.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-11 BMatP= 2.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.765D-04-0.344D-03-0.127D-02 0.159D-02 0.819D-01 0.394D+00 Coeff-Com: 0.524D+00 Coeff: -0.765D-04-0.344D-03-0.127D-02 0.159D-02 0.819D-01 0.394D+00 Coeff: 0.524D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=9.74D-09 MaxDP=8.36D-07 DE= 5.46D-11 OVMax= 1.98D-06 SCF Done: E(RB3LYP) = -2856.97312497 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0086 KE= 2.832520405000D+03 PE=-2.217791360233D+04 EE= 8.745353804295D+03 Leave Link 502 at Sat Mar 29 18:48:37 2014, MaxMem= 1048576000 cpu: 1399.5 (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 18:48:38 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 18:48:38 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 18:49:32 2014, MaxMem= 1048576000 cpu: 431.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.58362945D-01-5.59279923D-01 2.28934041D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256711 -0.000073965 -0.000869582 2 6 -0.000298934 -0.000419564 0.000198504 3 6 -0.000050026 -0.000477128 -0.000542334 4 6 0.000078196 -0.000308935 -0.000099355 5 6 -0.000126645 0.000200156 0.000103521 6 1 0.000086284 0.000157055 -0.000076864 7 1 -0.000313369 -0.000010463 0.000197496 8 1 0.000036238 0.000004888 0.000088422 9 1 -0.000045411 0.000043152 -0.000119386 10 8 0.001103141 0.000375194 0.000050421 11 8 0.000217897 0.001031896 0.001396186 12 8 0.000121190 0.000036186 0.000183272 13 1 -0.000094499 -0.000047779 0.000125022 14 8 0.000232773 0.000230090 -0.000012918 15 1 -0.000057756 0.000020949 -0.000141914 16 6 0.001177217 0.000626987 -0.000325142 17 8 -0.000647093 -0.000510896 0.000800322 18 8 -0.000739462 0.000085799 -0.000119330 19 6 0.000372104 0.000119122 -0.000343673 20 1 0.000145581 -0.000281895 -0.000044388 21 1 0.000143195 -0.000080150 0.000196902 22 1 0.000131462 0.000141360 0.000297820 23 6 -0.000358246 0.000533223 -0.000328876 24 6 0.000518991 0.000265451 -0.000478008 25 6 -0.000175757 -0.000235364 -0.000045351 26 6 0.000274761 0.000210765 -0.000482480 27 6 -0.000376468 -0.000804863 -0.000742312 28 1 0.000137946 -0.000153513 -0.000212496 29 1 -0.000169005 0.000184892 0.000133824 30 1 0.000000022 0.000338043 0.000145253 31 1 -0.000058093 0.000349037 0.000285667 32 1 -0.000122934 -0.000104873 -0.000141034 33 8 -0.000522351 -0.000255088 0.000007950 34 8 -0.001103507 -0.000550977 0.000630638 35 8 0.000459701 0.000453631 -0.000089252 36 1 -0.000169293 -0.000103228 0.000113651 37 8 -0.001112919 -0.000607412 0.000410251 38 1 0.000470568 0.000118763 -0.000429308 39 6 0.000315425 -0.000484505 0.000402172 40 8 0.000005524 0.000236302 0.000051045 41 8 0.000025727 0.000068948 -0.000324675 42 6 -0.000083729 -0.000081682 -0.000061351 43 1 0.000011890 -0.000007855 0.000027075 44 1 -0.000013161 0.000010849 -0.000022396 45 1 0.000007557 -0.000000629 0.000003016 46 6 -0.000316871 0.000936811 -0.001420531 47 6 0.000649438 0.000285653 0.000195582 48 6 -0.000528043 -0.000100578 0.001028612 49 6 -0.000348049 -0.000798565 0.001294668 50 6 0.001647775 0.001018195 -0.000495722 51 1 -0.000145080 -0.000039709 0.000085983 52 1 0.000108510 0.000025699 0.000036215 53 1 -0.000131465 0.000046125 -0.000162379 54 1 -0.000307533 -0.000112041 0.000166570 55 1 -0.000076997 -0.000375615 0.000147876 56 8 -0.000887569 -0.000593872 0.000401931 57 8 -0.000315045 0.000066665 -0.000693232 58 8 0.000684166 0.000235435 -0.000429756 59 1 0.000710449 -0.000154024 -0.000279693 60 8 0.000618987 -0.000403116 -0.000637075 61 1 0.000638321 0.000706469 0.000288794 62 6 0.000129239 0.000088937 0.000668008 63 8 0.000123182 0.000194816 -0.000251530 64 8 -0.000458406 -0.000483557 -0.000430213 65 6 0.000013161 -0.000359637 0.000202963 66 1 0.000074455 0.000241223 0.000166172 67 1 -0.000315779 -0.000240358 -0.000176570 68 1 -0.000065749 -0.000001920 -0.000031870 69 6 -0.000345616 -0.000376952 -0.000195583 70 6 -0.000659349 0.000141166 0.001563482 71 6 0.000716653 0.000348378 0.000628210 72 6 -0.000764652 -0.000253671 0.000000133 73 6 -0.000200139 0.000273493 0.000502595 74 1 -0.000000089 0.000335212 -0.000022236 75 1 -0.000291108 0.000221365 -0.000338844 76 1 0.000260792 -0.000550654 -0.000149525 77 1 0.000166830 -0.000170930 0.000222762 78 1 -0.000164466 -0.000136670 -0.000264643 79 8 0.000490795 0.001574634 0.000686994 80 8 0.000272222 0.000285047 0.000169895 81 1 0.000222849 -0.000227313 -0.000395415 82 8 0.000763969 -0.000571101 -0.001580115 83 1 -0.000864980 -0.000060073 0.000699301 84 8 0.000938975 0.000652560 0.000110140 85 1 -0.000766194 -0.000208746 0.000249357 86 6 -0.000056800 0.000673604 -0.000538659 87 8 -0.000642355 -0.001292079 -0.000779881 88 8 0.000567185 -0.000753789 -0.000546439 89 1 -0.000323640 -0.000328491 0.000507666 ------------------------------------------------------------------- Cartesian Forces: Max 0.001647775 RMS 0.000474778 Leave Link 716 at Sat Mar 29 18:49:32 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002810645 RMS 0.000505434 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 = .50543D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -1.25D-04 DEPred=-3.80D-04 R= 3.30D-01 Trust test= 3.30D-01 RLast= 4.50D-01 DXMaxT set to 1.06D+00 ITU= 0 1 1 0 0 0 -1 1 1 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00139 0.00325 0.00348 0.00477 0.00491 Eigenvalues --- 0.00528 0.00545 0.00575 0.00585 0.00631 Eigenvalues --- 0.00687 0.00986 0.01003 0.01066 0.01122 Eigenvalues --- 0.01244 0.01262 0.01276 0.01288 0.01337 Eigenvalues --- 0.01375 0.01381 0.01413 0.01460 0.01473 Eigenvalues --- 0.01517 0.01527 0.01535 0.01574 0.01582 Eigenvalues --- 0.01597 0.01608 0.01708 0.01804 0.01931 Eigenvalues --- 0.02065 0.02199 0.02211 0.02243 0.02324 Eigenvalues --- 0.02468 0.02876 0.02942 0.03006 0.03187 Eigenvalues --- 0.03564 0.03714 0.03846 0.04098 0.04268 Eigenvalues --- 0.04373 0.04387 0.04424 0.04585 0.04615 Eigenvalues --- 0.04652 0.04691 0.04854 0.04889 0.04906 Eigenvalues --- 0.04977 0.05024 0.05050 0.05163 0.05252 Eigenvalues --- 0.05322 0.05436 0.05589 0.05675 0.05700 Eigenvalues --- 0.05755 0.05969 0.06017 0.06182 0.06321 Eigenvalues --- 0.06363 0.06451 0.06612 0.06694 0.06774 Eigenvalues --- 0.06844 0.06942 0.07046 0.07111 0.07129 Eigenvalues --- 0.07248 0.07341 0.07446 0.07532 0.07708 Eigenvalues --- 0.07982 0.08271 0.08594 0.08995 0.09418 Eigenvalues --- 0.09446 0.09548 0.09636 0.10174 0.10241 Eigenvalues --- 0.10317 0.10695 0.10731 0.10758 0.10907 Eigenvalues --- 0.11429 0.11668 0.11834 0.12222 0.12752 Eigenvalues --- 0.13391 0.14888 0.15228 0.15516 0.15700 Eigenvalues --- 0.15861 0.15941 0.15954 0.15974 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16007 0.16032 0.16050 Eigenvalues --- 0.16108 0.16200 0.16274 0.16562 0.16730 Eigenvalues --- 0.16895 0.17037 0.17422 0.17496 0.18755 Eigenvalues --- 0.18812 0.19351 0.19473 0.19675 0.19840 Eigenvalues --- 0.19911 0.20186 0.20359 0.20576 0.21276 Eigenvalues --- 0.21620 0.22536 0.23514 0.23830 0.24315 Eigenvalues --- 0.24779 0.24912 0.24974 0.24995 0.25022 Eigenvalues --- 0.25102 0.25145 0.25376 0.25490 0.25630 Eigenvalues --- 0.25735 0.26111 0.26370 0.26956 0.27187 Eigenvalues --- 0.27369 0.27567 0.27730 0.27738 0.27918 Eigenvalues --- 0.28050 0.28358 0.28598 0.28823 0.29470 Eigenvalues --- 0.30213 0.30421 0.30516 0.30612 0.30683 Eigenvalues --- 0.30728 0.30761 0.30819 0.30856 0.30871 Eigenvalues --- 0.30881 0.31013 0.31083 0.31109 0.31141 Eigenvalues --- 0.31144 0.31195 0.31337 0.31505 0.31543 Eigenvalues --- 0.31622 0.31736 0.31783 0.31885 0.31899 Eigenvalues --- 0.31938 0.31947 0.31962 0.32347 0.32600 Eigenvalues --- 0.33410 0.33564 0.35243 0.36460 0.37463 Eigenvalues --- 0.38180 0.39258 0.39868 0.40433 0.40741 Eigenvalues --- 0.40807 0.40872 0.41062 0.41423 0.42007 Eigenvalues --- 0.42162 0.42307 0.42711 0.42749 0.43044 Eigenvalues --- 0.43623 0.43835 0.44016 0.44070 0.44238 Eigenvalues --- 0.44618 0.45110 0.45958 0.46525 0.46889 Eigenvalues --- 0.49357 0.51888 0.52694 0.52870 0.53127 Eigenvalues --- 0.53224 0.53337 0.53577 0.53697 0.53845 Eigenvalues --- 0.53996 0.54033 0.54121 0.54242 0.54387 Eigenvalues --- 0.54402 0.75661 0.89565 0.89782 0.90256 Eigenvalues --- 0.91298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.35926720D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.33D-04 SmlDif= 1.00D-05 RMS Error= 0.1150118443D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.61262 0.24301 0.05355 -0.00655 0.09738 Iteration 1 RMS(Cart)= 0.03866859 RMS(Int)= 0.00028263 Iteration 2 RMS(Cart)= 0.00065291 RMS(Int)= 0.00001463 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001462 ITry= 1 IFail=0 DXMaxC= 1.61D-01 DCOld= 1.00D+10 DXMaxT= 1.06D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53783 0.00009 -0.00018 0.00037 0.00018 2.53801 R2 2.59132 -0.00032 0.00050 -0.00027 0.00023 2.59155 R3 2.85185 0.00028 0.00012 0.00066 0.00078 2.85263 R4 2.88909 0.00013 -0.00005 0.00086 0.00081 2.88991 R5 2.07062 -0.00007 -0.00042 0.00028 -0.00014 2.07048 R6 2.77420 -0.00056 0.00067 -0.00242 -0.00175 2.77246 R7 2.60951 -0.00099 -0.00089 0.00076 -0.00013 2.60938 R8 2.90774 0.00005 0.00017 0.00031 0.00048 2.90822 R9 2.06484 0.00000 -0.00030 0.00001 -0.00028 2.06455 R10 2.66958 -0.00010 -0.00001 0.00055 0.00054 2.67011 R11 2.84290 0.00031 0.00037 0.00062 0.00098 2.84389 R12 2.07752 0.00003 -0.00004 -0.00027 -0.00031 2.07721 R13 2.71024 -0.00025 -0.00028 -0.00003 -0.00031 2.70993 R14 2.05052 -0.00002 -0.00014 -0.00003 -0.00017 2.05035 R15 2.71983 -0.00101 0.00042 -0.00247 -0.00205 2.71778 R16 1.83514 0.00009 0.00007 0.00008 0.00015 1.83529 R17 1.83331 -0.00002 0.00004 0.00000 0.00004 1.83336 R18 2.54174 0.00091 -0.00016 0.00162 0.00147 2.54321 R19 2.28586 0.00066 0.00041 0.00003 0.00043 2.28629 R20 2.72291 0.00057 0.00012 0.00103 0.00115 2.72406 R21 2.06187 0.00007 -0.00013 -0.00015 -0.00028 2.06159 R22 2.06286 0.00020 -0.00010 0.00020 0.00010 2.06297 R23 2.06813 -0.00032 -0.00045 0.00009 -0.00037 2.06776 R24 2.89397 0.00018 0.00001 -0.00106 -0.00105 2.89293 R25 2.08084 0.00004 -0.00003 0.00052 0.00049 2.08133 R26 2.69883 -0.00045 0.00007 -0.00142 -0.00134 2.69749 R27 2.88538 0.00003 -0.00048 0.00053 0.00006 2.88544 R28 2.91275 0.00015 0.00038 0.00027 0.00064 2.91340 R29 2.06600 0.00000 0.00003 -0.00130 -0.00127 2.06473 R30 2.65305 0.00030 0.00076 -0.00073 0.00004 2.65308 R31 2.70414 0.00047 -0.00173 0.00282 0.00109 2.70523 R32 2.91840 -0.00034 -0.00019 -0.00047 -0.00066 2.91774 R33 2.06696 0.00014 -0.00036 0.00034 -0.00002 2.06694 R34 2.67284 0.00040 0.00098 -0.00110 -0.00012 2.67273 R35 2.90690 -0.00069 -0.00052 0.00051 -0.00002 2.90688 R36 2.07529 -0.00007 -0.00063 0.00051 -0.00012 2.07517 R37 2.66545 0.00016 0.00071 -0.00042 0.00029 2.66575 R38 2.06881 -0.00004 -0.00040 -0.00004 -0.00044 2.06837 R39 2.71595 0.00062 -0.00062 0.00232 0.00171 2.71765 R40 1.83738 -0.00004 0.00009 -0.00033 -0.00024 1.83714 R41 1.84179 -0.00015 -0.00017 -0.00011 -0.00029 1.84150 R42 2.52378 -0.00008 -0.00001 0.00008 0.00006 2.52384 R43 2.29449 -0.00014 0.00000 -0.00024 -0.00023 2.29426 R44 2.72378 0.00012 0.00012 -0.00010 0.00002 2.72381 R45 2.06512 0.00003 -0.00013 -0.00003 -0.00016 2.06496 R46 2.06459 0.00002 -0.00016 -0.00001 -0.00016 2.06443 R47 2.05896 0.00000 -0.00018 -0.00007 -0.00025 2.05871 R48 2.91180 -0.00157 -0.00014 0.00004 -0.00011 2.91169 R49 2.07151 -0.00015 -0.00091 0.00083 -0.00008 2.07143 R50 2.69297 0.00085 0.00314 -0.00168 0.00148 2.69445 R51 2.87646 -0.00045 -0.00063 0.00054 -0.00010 2.87637 R52 2.93441 -0.00061 0.00118 -0.00326 -0.00207 2.93233 R53 2.06294 0.00028 0.00008 0.00032 0.00040 2.06334 R54 2.69534 0.00047 0.00121 -0.00163 -0.00040 2.69494 R55 2.66403 -0.00094 -0.00182 0.00132 -0.00049 2.66354 R56 2.89610 0.00014 0.00116 -0.00133 -0.00016 2.89594 R57 2.07509 0.00000 -0.00015 -0.00026 -0.00041 2.07468 R58 2.66855 0.00120 0.00027 0.00232 0.00259 2.67114 R59 2.95242 0.00085 0.00079 0.00128 0.00205 2.95447 R60 2.07115 0.00014 -0.00098 0.00101 0.00003 2.07118 R61 2.69332 -0.00091 0.00012 -0.00182 -0.00170 2.69163 R62 2.06288 -0.00011 -0.00017 -0.00043 -0.00061 2.06227 R63 2.70272 -0.00006 -0.00031 0.00013 -0.00017 2.70255 R64 1.83955 0.00070 0.00072 -0.00035 0.00037 1.83992 R65 1.83805 0.00037 -0.00086 0.00150 0.00065 1.83870 R66 2.53258 -0.00020 -0.00091 0.00163 0.00072 2.53330 R67 2.29091 0.00026 0.00006 -0.00001 0.00004 2.29095 R68 2.73664 -0.00028 0.00103 -0.00197 -0.00095 2.73569 R69 2.06329 0.00004 0.00001 -0.00004 -0.00003 2.06326 R70 2.06373 0.00031 -0.00061 0.00096 0.00035 2.06408 R71 2.05948 -0.00005 -0.00027 -0.00003 -0.00030 2.05918 R72 2.91842 0.00007 -0.00063 0.00062 -0.00002 2.91840 R73 2.07200 -0.00019 -0.00042 -0.00007 -0.00049 2.07151 R74 2.70051 0.00106 0.00050 0.00148 0.00197 2.70248 R75 2.91866 0.00215 0.00143 0.00133 0.00276 2.92142 R76 2.92992 -0.00088 0.00016 -0.00179 -0.00163 2.92829 R77 2.06988 0.00034 -0.00013 0.00027 0.00014 2.07002 R78 2.75250 -0.00021 -0.00159 0.00140 -0.00018 2.75231 R79 2.59156 0.00046 0.00204 -0.00060 0.00144 2.59301 R80 2.91261 -0.00001 -0.00011 0.00010 0.00000 2.91261 R81 2.06946 0.00047 0.00050 0.00024 0.00074 2.07020 R82 2.71242 -0.00088 -0.00208 0.00040 -0.00168 2.71074 R83 2.90856 0.00002 -0.00017 0.00000 -0.00017 2.90839 R84 2.06999 0.00014 0.00006 -0.00011 -0.00006 2.06993 R85 2.66819 0.00018 -0.00041 0.00041 0.00000 2.66820 R86 2.07001 0.00021 0.00003 -0.00001 0.00002 2.07003 R87 1.85145 -0.00037 -0.00102 0.00060 -0.00042 1.85103 R88 1.82719 0.00026 0.00091 -0.00062 0.00029 1.82748 R89 1.84726 0.00037 -0.00003 0.00036 0.00033 1.84759 R90 2.53106 -0.00070 -0.00078 0.00046 -0.00032 2.53074 R91 2.28735 0.00015 0.00000 -0.00005 -0.00005 2.28730 R92 1.85964 -0.00029 -0.00028 0.00024 -0.00003 1.85961 A1 2.15996 0.00029 -0.00087 0.00109 0.00026 2.16022 A2 2.11013 0.00022 -0.00096 0.00063 -0.00034 2.10979 A3 2.01113 -0.00050 0.00202 -0.00182 0.00018 2.01132 A4 1.92232 -0.00016 0.00126 -0.00057 0.00068 1.92300 A5 1.90918 0.00039 -0.00207 0.00159 -0.00043 1.90875 A6 1.92478 0.00091 0.00108 -0.00040 0.00067 1.92545 A7 1.87409 0.00027 0.00054 -0.00023 0.00030 1.87439 A8 1.96275 0.00002 0.00078 -0.00068 0.00011 1.96286 A9 1.86871 -0.00147 -0.00183 0.00042 -0.00143 1.86729 A10 1.89451 -0.00020 -0.00101 -0.00073 -0.00170 1.89281 A11 1.88514 0.00019 0.00164 -0.00007 0.00155 1.88669 A12 1.96736 -0.00021 -0.00171 0.00012 -0.00160 1.96575 A13 1.89765 0.00016 0.00023 0.00165 0.00186 1.89951 A14 1.95232 0.00007 0.00022 -0.00059 -0.00037 1.95196 A15 1.86451 0.00001 0.00078 -0.00027 0.00052 1.86503 A16 1.92211 -0.00025 0.00070 -0.00175 -0.00103 1.92108 A17 1.87164 0.00031 0.00086 0.00065 0.00150 1.87314 A18 1.85973 -0.00016 -0.00114 0.00150 0.00036 1.86009 A19 1.91684 -0.00016 -0.00125 -0.00010 -0.00135 1.91548 A20 1.96339 0.00035 0.00050 0.00022 0.00071 1.96410 A21 1.92722 -0.00007 0.00037 -0.00048 -0.00010 1.92712 A22 2.12900 -0.00003 0.00070 -0.00060 0.00013 2.12913 A23 2.05526 -0.00008 -0.00025 -0.00045 -0.00071 2.05454 A24 2.09865 0.00011 -0.00043 0.00097 0.00053 2.09918 A25 2.02744 -0.00038 -0.00270 0.00088 -0.00174 2.02570 A26 2.05892 -0.00131 -0.00102 0.00061 -0.00041 2.05850 A27 1.88801 -0.00023 -0.00098 0.00141 0.00043 1.88844 A28 1.88714 -0.00001 0.00028 0.00020 0.00048 1.88762 A29 2.08057 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1.52093 0.00019 0.00892 0.00424 0.01316 1.53409 D139 -0.52691 0.00019 0.00943 0.00398 0.01342 -0.51350 D140 -2.66080 0.00048 0.00838 0.00565 0.01403 -2.64676 D141 -0.52170 0.00002 0.00952 0.00132 0.01085 -0.51085 D142 -2.56954 0.00003 0.01003 0.00107 0.01111 -2.55844 D143 1.57976 0.00031 0.00898 0.00273 0.01172 1.59148 D144 -2.64451 0.00011 0.00966 0.00316 0.01281 -2.63170 D145 1.59083 0.00012 0.01017 0.00290 0.01307 1.60390 D146 -0.54305 0.00040 0.00912 0.00457 0.01368 -0.52936 D147 -0.58334 -0.00008 -0.01528 -0.00223 -0.01756 -0.60089 D148 -2.68624 0.00002 -0.01576 -0.00100 -0.01678 -2.70302 D149 1.52518 -0.00137 -0.01703 -0.00404 -0.02109 1.50409 D150 -2.38614 0.00098 -0.00029 0.01198 0.01172 -2.37442 D151 -0.26941 0.00023 0.00122 0.00753 0.00874 -0.26067 D152 1.73562 0.00130 0.00248 0.01147 0.01393 1.74955 D153 0.97900 0.00037 0.00185 0.00706 0.00892 0.98792 D154 3.06925 0.00006 0.00248 0.00678 0.00927 3.07852 D155 -1.15458 0.00032 -0.00306 0.01573 0.01267 -1.14190 D156 3.01676 0.00018 0.00234 0.00583 0.00818 3.02493 D157 -1.17618 -0.00013 0.00297 0.00556 0.00853 -1.16765 D158 0.88318 0.00013 -0.00257 0.01450 0.01193 0.89511 D159 -1.17488 0.00053 0.00269 0.00833 0.01103 -1.16385 D160 0.91538 0.00022 0.00332 0.00805 0.01138 0.92675 D161 2.97473 0.00048 -0.00222 0.01700 0.01478 2.98952 D162 1.13174 -0.00004 -0.00374 0.00952 0.00577 1.13751 D163 -3.02519 -0.00030 -0.00450 0.00720 0.00271 -3.02248 D164 -0.96500 0.00026 -0.00498 0.01131 0.00634 -0.95867 D165 -2.43251 0.00048 -0.00266 -0.01704 -0.01972 -2.45222 D166 -0.35801 -0.00026 -0.00479 -0.01485 -0.01964 -0.37765 D167 1.74969 0.00004 -0.00386 -0.01140 -0.01528 1.73441 D168 1.76513 0.00031 -0.00228 -0.01927 -0.02155 1.74358 D169 -2.44356 -0.00042 -0.00441 -0.01708 -0.02148 -2.46503 D170 -0.33586 -0.00012 -0.00348 -0.01363 -0.01712 -0.35297 D171 -0.34104 -0.00011 0.00415 -0.02788 -0.02373 -0.36478 D172 1.73346 -0.00085 0.00202 -0.02568 -0.02366 1.70980 D173 -2.44203 -0.00055 0.00295 -0.02224 -0.01930 -2.46133 D174 2.23000 -0.00067 -0.07693 0.05475 -0.02222 2.20778 D175 0.09946 -0.00046 -0.08080 0.06179 -0.01899 0.08047 D176 -2.00304 -0.00042 -0.07875 0.05945 -0.01928 -2.02232 D177 2.69902 0.00003 0.00689 -0.00708 -0.00019 2.69883 D178 -1.47935 0.00015 0.00584 -0.00849 -0.00265 -1.48200 D179 0.62368 0.00052 0.00806 -0.00810 -0.00004 0.62364 D180 -3.09716 0.00115 -0.00508 0.02573 0.02065 -3.07650 D181 0.03273 0.00027 -0.00507 0.00960 0.00452 0.03725 D182 -0.92679 -0.00021 -0.02535 0.00872 -0.01663 -0.94342 D183 1.18076 -0.00019 -0.02322 0.00556 -0.01766 1.16310 D184 -3.02101 -0.00030 -0.02299 0.00531 -0.01768 -3.03869 D185 -2.59061 0.00005 -0.00580 -0.00926 -0.01506 -2.60567 D186 1.57268 -0.00050 -0.00561 -0.00823 -0.01384 1.55884 D187 -0.51819 -0.00017 -0.00602 -0.00835 -0.01437 -0.53256 D188 1.65970 0.00057 -0.00473 -0.00701 -0.01174 1.64796 D189 -0.46020 0.00002 -0.00454 -0.00599 -0.01052 -0.47072 D190 -2.55106 0.00035 -0.00495 -0.00611 -0.01106 -2.56212 D191 -0.52672 -0.00032 -0.00615 -0.01026 -0.01640 -0.54312 D192 -2.64662 -0.00086 -0.00596 -0.00923 -0.01518 -2.66181 D193 1.54570 -0.00053 -0.00637 -0.00935 -0.01572 1.52998 D194 -0.64547 0.00005 0.00370 0.00622 0.00993 -0.63554 D195 -2.70826 0.00033 0.00431 0.00872 0.01304 -2.69523 D196 1.57098 0.00016 0.00423 0.00782 0.01205 1.58303 D197 2.44139 0.00018 0.00247 0.01198 0.01446 2.45585 D198 -0.71455 -0.00032 -0.00221 -0.00836 -0.01058 -0.72513 D199 -1.76548 0.00012 0.00266 0.01001 0.01267 -1.75280 D200 1.36177 -0.00038 -0.00203 -0.01033 -0.01236 1.34940 D201 0.21919 0.00041 0.00294 0.01020 0.01314 0.23234 D202 -2.93675 -0.00009 -0.00175 -0.01014 -0.01189 -2.94864 D203 1.53496 -0.00010 0.00803 -0.01502 -0.00699 1.52797 D204 -0.56742 0.00003 0.00997 -0.01512 -0.00516 -0.57258 D205 -2.65170 0.00015 0.00543 -0.01054 -0.00511 -2.65682 D206 -0.54247 -0.00021 0.00310 -0.00943 -0.00633 -0.54880 D207 -2.64485 -0.00008 0.00504 -0.00953 -0.00450 -2.64935 D208 1.55405 0.00003 0.00050 -0.00496 -0.00445 1.54960 D209 -2.63001 -0.00004 0.00578 -0.01389 -0.00811 -2.63811 D210 1.55080 0.00009 0.00772 -0.01399 -0.00627 1.54452 D211 -0.53348 0.00021 0.00318 -0.00941 -0.00623 -0.53971 D212 1.19015 0.00029 -0.00265 0.00214 -0.00052 1.18964 D213 -0.91289 0.00019 -0.00750 0.00850 0.00101 -0.91188 D214 -2.96590 0.00053 -0.00388 0.00637 0.00248 -2.96342 D215 0.59172 0.00015 0.03421 -0.02223 0.01198 0.60370 D216 2.73065 0.00026 0.03492 -0.02407 0.01086 2.74151 D217 -1.50284 0.00000 0.03460 -0.02425 0.01034 -1.49249 D218 -0.50670 0.00028 -0.00317 0.00822 0.00504 -0.50167 D219 1.54165 -0.00016 -0.00510 0.00568 0.00058 1.54224 D220 -2.72266 -0.00034 -0.00308 0.00395 0.00086 -2.72180 D221 1.58462 0.00035 -0.00357 0.00787 0.00431 1.58892 D222 -2.65021 -0.00009 -0.00549 0.00534 -0.00015 -2.65036 D223 -0.63134 -0.00028 -0.00347 0.00360 0.00013 -0.63121 D224 -2.59310 0.00046 -0.00698 0.01248 0.00549 -2.58762 D225 -0.54474 0.00003 -0.00890 0.00994 0.00103 -0.54371 D226 1.47412 -0.00016 -0.00688 0.00820 0.00131 1.47544 D227 2.11097 0.00058 -0.10100 0.13458 0.03355 2.14452 D228 -2.04383 0.00059 -0.10109 0.13440 0.03333 -2.01050 D229 0.05039 0.00060 -0.10601 0.13950 0.03350 0.08389 D230 -1.06212 0.00106 0.00758 0.00004 0.00762 -1.05450 D231 1.03166 -0.00003 0.00439 -0.00069 0.00370 1.03536 D232 3.12164 0.00003 0.00463 -0.00040 0.00422 3.12586 D233 -3.09292 0.00096 0.00832 0.00084 0.00916 -3.08376 D234 -0.99914 -0.00013 0.00513 0.00011 0.00523 -0.99391 D235 1.09083 -0.00007 0.00537 0.00039 0.00576 1.09659 D236 1.15489 0.00105 0.00861 -0.00060 0.00802 1.16291 D237 -3.03451 -0.00003 0.00542 -0.00133 0.00409 -3.03042 D238 -0.94454 0.00003 0.00566 -0.00105 0.00461 -0.93992 D239 1.06979 0.00034 -0.00900 0.01243 0.00343 1.07321 D240 -1.13115 0.00005 -0.00830 0.00989 0.00160 -1.12956 D241 3.09420 0.00041 -0.00692 0.01048 0.00355 3.09775 D242 -0.01496 -0.00004 0.00035 -0.00732 -0.00695 -0.02191 D243 3.14087 0.00044 0.00499 0.01285 0.01783 -3.12449 Item Value Threshold Converged? Maximum Force 0.002811 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.160632 0.001800 NO RMS Displacement 0.038636 0.001200 NO Predicted change in Energy=-3.299378D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 18:49:32 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 -7.396003 0.745641 0.813927 2 6 0 -5.556950 -0.085208 -0.500899 3 6 0 -6.383281 0.259414 -1.740693 4 6 0 -7.847598 -0.132013 -1.474283 5 6 0 -8.281521 0.378067 -0.126576 6 1 0 -6.005763 -0.334806 -2.576141 7 1 0 -8.458787 0.331864 -2.261388 8 1 0 -9.336309 0.484477 0.104333 9 1 0 -5.684916 -1.142420 -0.243260 10 8 0 -6.036501 0.705028 0.638400 11 8 0 -4.232835 0.253311 -0.697866 12 8 0 -6.261729 1.616434 -2.115103 13 1 0 -6.475618 2.164606 -1.342460 14 8 0 -7.912443 -1.561520 -1.567814 15 1 0 -8.748569 -1.852759 -1.171198 16 6 0 -7.858178 1.323563 2.129650 17 8 0 -7.124211 1.110479 3.237389 18 8 0 -8.868520 1.986626 2.187123 19 6 0 -6.214759 0.000351 3.373268 20 1 0 -5.200665 0.305949 3.111758 21 1 0 -6.263858 -0.283343 4.426292 22 1 0 -6.526585 -0.849323 2.758355 23 6 0 -2.223970 -1.075096 -0.763176 24 6 0 -0.891948 0.896622 -0.960641 25 6 0 -1.775938 1.671348 0.036960 26 6 0 -2.538650 0.707320 0.971228 27 6 0 -3.245093 -0.375229 0.137412 28 1 0 -1.487138 -1.585606 -0.123240 29 1 0 -2.510288 2.234871 -0.545723 30 1 0 -1.812540 0.206262 1.625140 31 1 0 -3.720799 -1.111399 0.792973 32 1 0 -0.528009 1.556382 -1.751882 33 8 0 -1.562294 -0.145438 -1.620812 34 8 0 0.222671 0.417019 -0.201080 35 8 0 -1.007386 2.624485 0.744936 36 1 0 -0.254216 2.144412 1.128842 37 8 0 -3.424910 1.384715 1.834722 38 1 0 -4.229096 1.601410 1.328819 39 6 0 -2.880348 -2.162097 -1.611143 40 8 0 -2.165718 -2.455835 -2.700518 41 8 0 -3.894416 -2.737074 -1.271986 42 6 0 -2.696227 -3.514911 -3.521788 43 1 0 -2.744271 -4.447987 -2.955113 44 1 0 -3.697566 -3.256217 -3.873695 45 1 0 -2.003806 -3.604928 -4.358024 46 6 0 2.595932 0.657721 -0.615048 47 6 0 3.690321 -1.083292 0.559540 48 6 0 2.969474 -2.015834 -0.449711 49 6 0 1.488574 -1.634708 -0.550313 50 6 0 1.317862 -0.133707 -0.953041 51 1 0 3.333232 0.474968 -1.405328 52 1 0 3.033134 -3.036403 -0.050080 53 1 0 1.017229 -2.263129 -1.314631 54 1 0 1.109576 -0.047358 -2.020803 55 1 0 3.616536 -1.486280 1.571639 56 8 0 3.105802 0.214975 0.640754 57 8 0 5.038039 -0.970989 0.162440 58 8 0 3.525155 -1.947362 -1.747606 59 1 0 4.431223 -2.297186 -1.679470 60 8 0 0.895475 -1.903720 0.716427 61 1 0 0.458126 -1.077315 0.985688 62 6 0 2.297084 2.150201 -0.616772 63 8 0 2.469283 2.739692 0.574851 64 8 0 1.911534 2.713383 -1.618718 65 6 0 2.110569 4.141472 0.620383 66 1 0 2.635714 4.694386 -0.161024 67 1 0 1.032186 4.244466 0.480679 68 1 0 2.409178 4.481681 1.611581 69 6 0 7.351542 -1.551107 0.529031 70 6 0 7.528280 0.691512 -0.350191 71 6 0 6.749797 1.346686 0.818538 72 6 0 6.273697 0.304327 1.849256 73 6 0 6.039287 -1.061427 1.179585 74 1 0 7.908803 -2.128866 1.275558 75 1 0 5.879014 1.864648 0.401914 76 1 0 7.087271 0.188476 2.573471 77 1 0 5.717813 -1.786206 1.935413 78 1 0 6.841111 0.375097 -1.142403 79 8 0 8.226171 -0.485505 0.148666 80 8 0 8.457068 1.543792 -0.892218 81 1 0 8.787193 2.070778 -0.135405 82 8 0 7.624680 2.282618 1.463748 83 1 0 7.209589 3.155981 1.451780 84 8 0 5.155428 0.748662 2.587932 85 1 0 4.417128 0.902404 1.965695 86 6 0 7.108944 -2.486230 -0.677884 87 8 0 7.960125 -2.275328 -1.690056 88 8 0 6.264901 -3.353543 -0.697857 89 1 0 8.544400 -1.532569 -1.415633 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1285771 0.0228451 0.0211591 Leave Link 202 at Sat Mar 29 18:49:32 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 7744.6011367652 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 18:49:32 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= 1.02D-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= 707 707 707 707 707 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 18:49:35 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 18:49:35 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_Geom9-213031/Gau-37574.chk" B after Tr= -0.001512 -0.000001 -0.000973 Rot= 1.000000 -0.000108 -0.000178 -0.000039 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.87607439243 Leave Link 401 at Sat Mar 29 18:49:41 2014, MaxMem= 1048576000 cpu: 44.0 (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= -2856.96582492771 DIIS: error= 1.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96582492771 IErMin= 1 ErrMin= 1.02D-03 ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-03 BMatP= 4.23D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-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=1.33D-04 MaxDP=7.89D-03 OVMax= 1.29D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.33D-04 CP: 1.00D+00 E= -2856.97341093492 Delta-E= -0.007586007205 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97341093492 IErMin= 2 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-05 BMatP= 4.23D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: -0.541D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.541D-01 0.105D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.65D-05 MaxDP=1.51D-03 DE=-7.59D-03 OVMax= 1.93D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.50D-05 CP: 1.00D+00 1.07D+00 E= -2856.97341185922 Delta-E= -0.000000924305 Rises=F Damp=F DIIS: error= 2.54D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97341185922 IErMin= 2 ErrMin= 1.54D-04 ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 8.75D-05 IDIUse=3 WtCom= 3.85D-01 WtEn= 6.15D-01 Coeff-Com: -0.469D-01 0.633D+00 0.414D+00 Coeff-En: 0.000D+00 0.497D+00 0.503D+00 Coeff: -0.181D-01 0.550D+00 0.468D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=1.22D-03 DE=-9.24D-07 OVMax= 1.64D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 8.09D-06 CP: 1.00D+00 1.08D+00 3.90D-01 E= -2856.97350942715 Delta-E= -0.000097567932 Rises=F Damp=F DIIS: error= 9.92D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97350942715 IErMin= 4 ErrMin= 9.92D-05 ErrMax= 9.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 8.75D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-01 0.188D+00 0.292D+00 0.536D+00 Coeff: -0.168D-01 0.188D+00 0.292D+00 0.536D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.21D-06 MaxDP=5.50D-04 DE=-9.76D-05 OVMax= 7.06D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.97347135901 Delta-E= 0.000038068141 Rises=F Damp=F DIIS: error= 7.47D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97347135901 IErMin= 1 ErrMin= 7.47D-05 ErrMax= 7.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-06 BMatP= 8.86D-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=5.21D-06 MaxDP=5.50D-04 DE= 3.81D-05 OVMax= 6.94D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.00D+00 E= -2856.97347170666 Delta-E= -0.000000347653 Rises=F Damp=F DIIS: error= 9.34D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97347170666 IErMin= 1 ErrMin= 7.47D-05 ErrMax= 9.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-06 BMatP= 8.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D+00 0.481D+00 Coeff: 0.519D+00 0.481D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.81D-06 MaxDP=4.87D-04 DE=-3.48D-07 OVMax= 8.23D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.74D-06 CP: 1.00D+00 9.66D-01 E= -2856.97347689600 Delta-E= -0.000005189337 Rises=F Damp=F DIIS: error= 5.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97347689600 IErMin= 3 ErrMin= 5.10D-05 ErrMax= 5.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-06 BMatP= 8.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-01 0.361D+00 0.627D+00 Coeff: 0.121D-01 0.361D+00 0.627D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=2.23D-04 DE=-5.19D-06 OVMax= 3.67D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.40D-07 CP: 1.00D+00 9.87D-01 6.51D-01 E= -2856.97347927473 Delta-E= -0.000002378727 Rises=F Damp=F DIIS: error= 7.14D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97347927473 IErMin= 4 ErrMin= 7.14D-06 ErrMax= 7.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 3.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-02 0.215D+00 0.394D+00 0.397D+00 Coeff: -0.541D-02 0.215D+00 0.394D+00 0.397D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.39D-07 MaxDP=4.03D-05 DE=-2.38D-06 OVMax= 6.27D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 9.88D-01 6.53D-01 4.41D-01 E= -2856.97347938992 Delta-E= -0.000000115197 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97347938992 IErMin= 5 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-09 BMatP= 1.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-02 0.114D+00 0.210D+00 0.226D+00 0.454D+00 Coeff: -0.332D-02 0.114D+00 0.210D+00 0.226D+00 0.454D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.75D-08 MaxDP=7.76D-06 DE=-1.15D-07 OVMax= 1.24D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.58D-08 CP: 1.00D+00 9.88D-01 6.53D-01 4.44D-01 7.39D-01 E= -2856.97347939166 Delta-E= -0.000000001737 Rises=F Damp=F DIIS: error= 5.58D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97347939166 IErMin= 6 ErrMin= 5.58D-07 ErrMax= 5.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-10 BMatP= 2.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-02 0.320D-01 0.590D-01 0.677D-01 0.270D+00 0.573D+00 Coeff: -0.107D-02 0.320D-01 0.590D-01 0.677D-01 0.270D+00 0.573D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.38D-08 MaxDP=2.93D-06 DE=-1.74D-09 OVMax= 4.83D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 1.00D+00 9.88D-01 6.53D-01 4.45D-01 8.00D-01 CP: 8.02D-01 E= -2856.97347939182 Delta-E= -0.000000000162 Rises=F Damp=F DIIS: error= 1.99D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97347939182 IErMin= 7 ErrMin= 1.99D-07 ErrMax= 1.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-11 BMatP= 3.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-04-0.107D-02-0.193D-02 0.575D-03 0.851D-01 0.360D+00 Coeff-Com: 0.558D+00 Coeff: -0.510D-04-0.107D-02-0.193D-02 0.575D-03 0.851D-01 0.360D+00 Coeff: 0.558D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=9.29D-09 MaxDP=7.79D-07 DE=-1.62D-10 OVMax= 1.02D-06 SCF Done: E(RB3LYP) = -2856.97347939 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0086 KE= 2.832509594525D+03 PE=-2.218102402413D+04 EE= 8.746939813449D+03 Leave Link 502 at Sat Mar 29 18:52:34 2014, MaxMem= 1048576000 cpu: 1383.8 (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 18:52:35 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 18:52:35 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 18:53:29 2014, MaxMem= 1048576000 cpu: 432.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.97836226D-01-5.50328605D-01 2.20836136D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000285612 0.000270890 -0.000392463 2 6 -0.000399770 -0.000475531 0.000221468 3 6 -0.000084208 -0.000181857 -0.000022304 4 6 0.000052746 -0.000333778 0.000196383 5 6 0.000017007 0.000244126 0.000041797 6 1 0.000042959 0.000123126 -0.000132100 7 1 -0.000259752 0.000075804 0.000039395 8 1 -0.000013710 0.000014690 0.000022594 9 1 -0.000010110 0.000048945 -0.000166945 10 8 0.000557429 0.000545737 -0.000066092 11 8 -0.000297898 0.001051021 0.000690383 12 8 0.000138399 -0.000054079 -0.000048834 13 1 -0.000093770 -0.000178464 0.000056458 14 8 0.000273500 0.000193095 -0.000064932 15 1 -0.000017891 0.000085178 -0.000101840 16 6 0.000289476 -0.001106929 -0.000160890 17 8 -0.000593095 -0.000145117 0.000387160 18 8 -0.000003852 0.000546062 0.000233713 19 6 0.000222696 0.000172298 -0.000344667 20 1 0.000155002 -0.000042647 -0.000228314 21 1 -0.000096791 0.000150311 0.000219962 22 1 0.000049806 0.000130146 0.000111874 23 6 -0.000105995 0.000265015 -0.000179758 24 6 0.000224064 -0.000578760 0.000795345 25 6 -0.000318722 -0.000025890 -0.000286935 26 6 0.000216500 -0.000079250 -0.000406773 27 6 -0.000086647 -0.000662385 -0.000452568 28 1 0.000325927 -0.000011936 -0.000018797 29 1 -0.000079021 0.000186472 0.000064164 30 1 -0.000079717 0.000286881 0.000008879 31 1 0.000041600 0.000207599 0.000321034 32 1 0.000374402 0.000006924 -0.000147122 33 8 -0.000516811 0.000002125 -0.000389080 34 8 -0.000119328 0.000184893 0.000027150 35 8 0.000436746 0.000512909 0.000134795 36 1 -0.000164781 -0.000209986 0.000111272 37 8 -0.000807145 -0.000343768 0.000256386 38 1 0.000252282 -0.000023891 -0.000226615 39 6 0.001276176 -0.000824172 0.001250958 40 8 -0.000416087 0.000304565 -0.000140938 41 8 -0.000338376 0.000027174 -0.000760402 42 6 -0.000057914 -0.000069516 -0.000122938 43 1 0.000016162 -0.000046315 0.000081467 44 1 -0.000065433 0.000026387 -0.000043795 45 1 0.000056820 -0.000004844 -0.000077569 46 6 0.000779813 0.000816495 -0.001271329 47 6 0.000581024 0.000326323 0.000193666 48 6 -0.000120330 -0.000011557 -0.000333244 49 6 0.000408872 0.000041782 0.000506081 50 6 0.000791945 0.000434334 -0.000316026 51 1 -0.000329156 -0.000238749 -0.000213436 52 1 0.000016252 -0.000136469 -0.000052007 53 1 -0.000313235 -0.000011896 -0.000015879 54 1 -0.000025757 -0.000189969 -0.000030020 55 1 0.000079700 0.000210870 0.000199094 56 8 -0.000166519 -0.000436369 0.001185030 57 8 0.000195971 -0.000146874 -0.000261432 58 8 -0.000307841 0.000059708 -0.000072703 59 1 0.000310497 -0.000164798 -0.000047492 60 8 -0.000223817 0.000061660 -0.000472584 61 1 -0.000052862 -0.000345440 0.000323728 62 6 -0.001967749 -0.000457141 0.001409808 63 8 0.000611690 -0.000069458 -0.000636589 64 8 0.000535404 -0.000055487 -0.000384235 65 6 -0.000437673 0.000007881 -0.000126710 66 1 0.000277194 0.000101155 0.000087913 67 1 -0.000155166 -0.000049009 -0.000126709 68 1 0.000047368 -0.000009656 0.000060613 69 6 -0.000888270 0.000802964 -0.000353508 70 6 -0.000466373 0.000023612 0.000682660 71 6 0.000858711 0.000052611 0.000370659 72 6 -0.000303610 -0.000352596 -0.000232990 73 6 -0.000424681 0.000450170 0.000310582 74 1 0.000081491 -0.000072503 -0.000131980 75 1 -0.000066651 0.000098248 -0.000413279 76 1 0.000159181 -0.000175255 0.000061518 77 1 0.000097221 -0.000240000 0.000131962 78 1 -0.000003799 -0.000075422 -0.000246260 79 8 0.000288243 0.000410629 0.000271997 80 8 0.000137944 -0.000073193 0.000534877 81 1 -0.000155735 -0.000117630 -0.000397744 82 8 0.000445577 -0.000023845 -0.001478795 83 1 -0.000412422 -0.000151888 0.000894869 84 8 -0.000066007 0.000273640 -0.000085704 85 1 -0.000339296 -0.000298558 0.000095388 86 6 0.002147789 -0.000958357 0.000842214 87 8 -0.000627460 0.000035454 -0.000132416 88 8 -0.000836771 0.000267717 -0.000630187 89 1 -0.000439194 0.000123605 0.000010632 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147789 RMS 0.000424426 Leave Link 716 at Sat Mar 29 18:53:29 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 0.001368774 RMS 0.000311507 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 = .31151D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 DE= -3.54D-04 DEPred=-3.30D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 1.7878D+00 5.3409D-01 Trust test= 1.07D+00 RLast= 1.78D-01 DXMaxT set to 1.06D+00 ITU= 1 0 1 1 0 0 0 -1 1 1 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00089 0.00315 0.00349 0.00441 0.00489 Eigenvalues --- 0.00531 0.00543 0.00573 0.00587 0.00635 Eigenvalues --- 0.00687 0.00869 0.01005 0.01089 0.01142 Eigenvalues --- 0.01195 0.01247 0.01276 0.01299 0.01326 Eigenvalues --- 0.01375 0.01402 0.01421 0.01430 0.01500 Eigenvalues --- 0.01517 0.01525 0.01565 0.01574 0.01590 Eigenvalues --- 0.01601 0.01691 0.01803 0.01807 0.01929 Eigenvalues --- 0.02072 0.02185 0.02238 0.02299 0.02371 Eigenvalues --- 0.02472 0.02900 0.03002 0.03044 0.03213 Eigenvalues --- 0.03572 0.03724 0.03839 0.04150 0.04277 Eigenvalues --- 0.04368 0.04397 0.04503 0.04580 0.04637 Eigenvalues --- 0.04647 0.04736 0.04888 0.04902 0.04938 Eigenvalues --- 0.04984 0.05029 0.05067 0.05234 0.05270 Eigenvalues --- 0.05394 0.05449 0.05590 0.05680 0.05698 Eigenvalues --- 0.05833 0.05968 0.06030 0.06168 0.06299 Eigenvalues --- 0.06412 0.06523 0.06626 0.06671 0.06755 Eigenvalues --- 0.06839 0.06924 0.07037 0.07116 0.07137 Eigenvalues --- 0.07242 0.07413 0.07463 0.07524 0.07842 Eigenvalues --- 0.07990 0.08298 0.08705 0.09066 0.09411 Eigenvalues --- 0.09438 0.09629 0.09850 0.10164 0.10240 Eigenvalues --- 0.10346 0.10694 0.10727 0.10745 0.10858 Eigenvalues --- 0.11481 0.11638 0.11844 0.12268 0.12692 Eigenvalues --- 0.13358 0.14932 0.15119 0.15428 0.15703 Eigenvalues --- 0.15863 0.15941 0.15962 0.15974 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16027 0.16029 0.16093 Eigenvalues --- 0.16198 0.16244 0.16281 0.16536 0.16733 Eigenvalues --- 0.16883 0.17040 0.17379 0.17640 0.18570 Eigenvalues --- 0.18906 0.19395 0.19486 0.19641 0.19895 Eigenvalues --- 0.20049 0.20198 0.20397 0.20792 0.21378 Eigenvalues --- 0.21886 0.22658 0.23509 0.23768 0.24138 Eigenvalues --- 0.24795 0.24911 0.24990 0.25018 0.25040 Eigenvalues --- 0.25123 0.25143 0.25418 0.25515 0.25683 Eigenvalues --- 0.26104 0.26314 0.26510 0.27030 0.27285 Eigenvalues --- 0.27340 0.27553 0.27721 0.27733 0.27969 Eigenvalues --- 0.28084 0.28355 0.28596 0.28847 0.30156 Eigenvalues --- 0.30370 0.30513 0.30593 0.30629 0.30685 Eigenvalues --- 0.30755 0.30769 0.30821 0.30871 0.30878 Eigenvalues --- 0.30992 0.31029 0.31094 0.31131 0.31139 Eigenvalues --- 0.31155 0.31249 0.31454 0.31534 0.31603 Eigenvalues --- 0.31729 0.31780 0.31854 0.31892 0.31903 Eigenvalues --- 0.31938 0.31946 0.32215 0.32417 0.33172 Eigenvalues --- 0.33387 0.33553 0.35212 0.36522 0.37643 Eigenvalues --- 0.38134 0.38843 0.39458 0.40133 0.40775 Eigenvalues --- 0.40864 0.40877 0.41069 0.41378 0.42161 Eigenvalues --- 0.42259 0.42370 0.42636 0.42713 0.42978 Eigenvalues --- 0.43489 0.43777 0.43986 0.44152 0.44391 Eigenvalues --- 0.44619 0.44843 0.45782 0.46354 0.46919 Eigenvalues --- 0.47613 0.52051 0.52396 0.52747 0.53073 Eigenvalues --- 0.53233 0.53283 0.53456 0.53633 0.53845 Eigenvalues --- 0.53989 0.54008 0.54097 0.54134 0.54351 Eigenvalues --- 0.54405 0.76600 0.89552 0.89760 0.90235 Eigenvalues --- 0.91331 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.30892499D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.80D-04 SmlDif= 1.00D-05 RMS Error= 0.1402065478D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.30925 0.17590 -0.61137 -0.15962 0.28584 Iteration 1 RMS(Cart)= 0.07317068 RMS(Int)= 0.01012678 Iteration 2 RMS(Cart)= 0.01005986 RMS(Int)= 0.00062883 Iteration 3 RMS(Cart)= 0.00064180 RMS(Int)= 0.00004457 Iteration 4 RMS(Cart)= 0.00000166 RMS(Int)= 0.00004456 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004456 ITry= 1 IFail=0 DXMaxC= 4.94D-01 DCOld= 1.00D+10 DXMaxT= 1.06D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53801 0.00001 0.00026 0.00022 0.00047 2.53848 R2 2.59155 -0.00033 0.00012 -0.00037 -0.00024 2.59130 R3 2.85263 0.00008 0.00057 0.00149 0.00205 2.85468 R4 2.88991 -0.00003 0.00072 0.00173 0.00246 2.89237 R5 2.07048 -0.00008 0.00070 0.00000 0.00070 2.07118 R6 2.77246 -0.00019 -0.00102 -0.00308 -0.00409 2.76837 R7 2.60938 -0.00054 0.00034 0.00091 0.00125 2.61063 R8 2.90822 -0.00009 0.00040 0.00028 0.00068 2.90890 R9 2.06455 0.00005 0.00040 0.00007 0.00048 2.06503 R10 2.67011 -0.00022 0.00030 0.00027 0.00057 2.67068 R11 2.84389 0.00016 0.00055 0.00106 0.00161 2.84549 R12 2.07721 0.00015 0.00013 0.00004 0.00018 2.07739 R13 2.70993 -0.00028 -0.00024 -0.00065 -0.00088 2.70904 R14 2.05035 0.00002 0.00021 -0.00004 0.00017 2.05052 R15 2.71778 0.00006 -0.00127 -0.00363 -0.00490 2.71288 R16 1.83529 -0.00004 0.00001 0.00004 0.00005 1.83534 R17 1.83336 -0.00005 -0.00004 -0.00007 -0.00011 1.83324 R18 2.54321 -0.00006 0.00126 0.00250 0.00376 2.54697 R19 2.28629 0.00031 0.00020 0.00046 0.00067 2.28696 R20 2.72406 -0.00014 0.00068 0.00158 0.00226 2.72632 R21 2.06159 0.00019 0.00016 -0.00008 0.00008 2.06167 R22 2.06297 0.00018 0.00039 0.00090 0.00129 2.06426 R23 2.06776 -0.00018 0.00046 -0.00056 -0.00011 2.06765 R24 2.89293 0.00057 -0.00161 0.00105 -0.00056 2.89237 R25 2.08133 0.00021 0.00069 0.00176 0.00245 2.08377 R26 2.69749 -0.00007 -0.00059 -0.00355 -0.00415 2.69334 R27 2.88544 0.00011 -0.00020 0.00161 0.00141 2.88685 R28 2.91340 0.00018 0.00022 0.00149 0.00171 2.91511 R29 2.06473 0.00024 -0.00032 -0.00125 -0.00157 2.06316 R30 2.65308 0.00030 -0.00041 -0.00152 -0.00193 2.65116 R31 2.70523 -0.00044 0.00121 0.00346 0.00467 2.70990 R32 2.91774 -0.00025 -0.00016 -0.00063 -0.00079 2.91695 R33 2.06694 0.00012 0.00056 0.00074 0.00130 2.06823 R34 2.67273 0.00047 -0.00055 -0.00074 -0.00129 2.67143 R35 2.90688 -0.00071 0.00079 -0.00062 0.00016 2.90704 R36 2.07517 -0.00018 0.00066 0.00021 0.00086 2.07603 R37 2.66575 0.00019 -0.00013 -0.00044 -0.00057 2.66517 R38 2.06837 0.00003 0.00029 -0.00004 0.00024 2.06861 R39 2.71765 0.00005 0.00127 0.00461 0.00588 2.72353 R40 1.83714 0.00002 -0.00024 -0.00036 -0.00060 1.83654 R41 1.84150 -0.00010 -0.00009 -0.00018 -0.00027 1.84123 R42 2.52384 -0.00006 0.00038 -0.00024 0.00015 2.52399 R43 2.29426 0.00006 0.00008 -0.00028 -0.00020 2.29405 R44 2.72381 0.00018 -0.00012 0.00035 0.00023 2.72403 R45 2.06496 0.00009 0.00024 0.00017 0.00041 2.06537 R46 2.06443 0.00008 0.00025 0.00019 0.00044 2.06487 R47 2.05871 0.00009 0.00028 0.00014 0.00042 2.05913 R48 2.91169 -0.00114 -0.00059 -0.00116 -0.00176 2.90992 R49 2.07143 -0.00003 0.00083 0.00086 0.00170 2.07313 R50 2.69445 0.00081 -0.00082 -0.00108 -0.00189 2.69257 R51 2.87637 -0.00031 0.00005 0.00003 0.00009 2.87645 R52 2.93233 0.00070 -0.00213 -0.00036 -0.00248 2.92985 R53 2.06334 0.00010 0.00059 0.00057 0.00115 2.06450 R54 2.69494 -0.00007 -0.00098 -0.00264 -0.00361 2.69133 R55 2.66354 -0.00055 0.00042 0.00150 0.00192 2.66546 R56 2.89594 0.00013 -0.00028 -0.00192 -0.00219 2.89375 R57 2.07468 0.00011 0.00017 0.00004 0.00022 2.07489 R58 2.67114 0.00010 0.00142 0.00331 0.00473 2.67587 R59 2.95447 0.00017 0.00038 0.00230 0.00266 2.95712 R60 2.07118 0.00015 0.00089 0.00213 0.00302 2.07420 R61 2.69163 0.00004 -0.00087 -0.00263 -0.00350 2.68813 R62 2.06227 0.00002 0.00004 -0.00055 -0.00051 2.06176 R63 2.70255 -0.00051 -0.00006 -0.00084 -0.00090 2.70164 R64 1.83992 0.00035 -0.00025 0.00011 -0.00013 1.83978 R65 1.83870 -0.00018 0.00074 0.00177 0.00251 1.84121 R66 2.53330 -0.00064 0.00079 0.00127 0.00206 2.53536 R67 2.29095 0.00012 0.00025 0.00034 0.00060 2.29155 R68 2.73569 0.00011 -0.00116 -0.00215 -0.00332 2.73238 R69 2.06326 0.00012 0.00023 0.00031 0.00054 2.06380 R70 2.06408 0.00017 0.00105 0.00131 0.00236 2.06643 R71 2.05918 0.00006 0.00032 0.00010 0.00043 2.05961 R72 2.91840 -0.00030 0.00038 -0.00004 0.00037 2.91878 R73 2.07151 -0.00001 0.00036 -0.00002 0.00034 2.07185 R74 2.70248 0.00012 0.00063 0.00179 0.00246 2.70494 R75 2.92142 0.00021 0.00065 0.00092 0.00156 2.92298 R76 2.92829 -0.00069 -0.00089 -0.00600 -0.00690 2.92139 R77 2.07002 0.00020 0.00036 0.00090 0.00126 2.07129 R78 2.75231 -0.00029 0.00055 0.00143 0.00197 2.75429 R79 2.59301 -0.00018 -0.00021 -0.00145 -0.00166 2.59135 R80 2.91261 0.00024 0.00018 0.00188 0.00203 2.91464 R81 2.07020 0.00026 0.00045 0.00101 0.00146 2.07165 R82 2.71074 -0.00036 0.00014 -0.00015 -0.00001 2.71074 R83 2.90839 -0.00054 0.00027 -0.00085 -0.00059 2.90780 R84 2.06993 0.00018 0.00037 0.00027 0.00065 2.07057 R85 2.66820 0.00032 -0.00015 0.00143 0.00128 2.66948 R86 2.07003 0.00022 0.00031 0.00068 0.00098 2.07101 R87 1.85103 -0.00042 0.00025 0.00017 0.00041 1.85144 R88 1.82748 0.00003 -0.00035 -0.00094 -0.00129 1.82620 R89 1.84759 0.00015 0.00016 0.00070 0.00087 1.84846 R90 2.53074 -0.00056 0.00050 -0.00019 0.00031 2.53105 R91 2.28730 0.00040 0.00019 0.00054 0.00074 2.28804 R92 1.85961 -0.00017 0.00018 0.00015 0.00032 1.85993 A1 2.16022 0.00012 0.00020 0.00139 0.00159 2.16181 A2 2.10979 0.00011 0.00016 -0.00026 -0.00010 2.10968 A3 2.01132 -0.00021 -0.00054 -0.00106 -0.00160 2.00972 A4 1.92300 -0.00017 -0.00041 0.00037 -0.00005 1.92296 A5 1.90875 0.00020 0.00002 0.00357 0.00361 1.91236 A6 1.92545 0.00070 0.00011 -0.00106 -0.00095 1.92449 A7 1.87439 0.00030 -0.00022 0.00078 0.00055 1.87494 A8 1.96286 0.00002 0.00008 0.00043 0.00051 1.96337 A9 1.86729 -0.00109 0.00043 -0.00401 -0.00359 1.86370 A10 1.89281 -0.00018 -0.00123 -0.00046 -0.00168 1.89113 A11 1.88669 0.00013 0.00055 0.00060 0.00115 1.88784 A12 1.96575 -0.00003 0.00038 -0.00089 -0.00051 1.96524 A13 1.89951 0.00014 0.00128 0.00344 0.00472 1.90423 A14 1.95196 0.00002 -0.00013 -0.00115 -0.00127 1.95068 A15 1.86503 -0.00007 -0.00076 -0.00130 -0.00206 1.86297 A16 1.92108 -0.00011 -0.00113 -0.00186 -0.00299 1.91809 A17 1.87314 0.00019 0.00088 0.00243 0.00331 1.87645 A18 1.86009 -0.00023 0.00073 0.00065 0.00138 1.86147 A19 1.91548 -0.00015 0.00000 -0.00196 -0.00196 1.91352 A20 1.96410 0.00031 0.00006 0.00179 0.00186 1.96596 A21 1.92712 -0.00002 -0.00050 -0.00093 -0.00144 1.92568 A22 2.12913 0.00000 -0.00020 -0.00023 -0.00044 2.12869 A23 2.05454 -0.00002 -0.00032 -0.00115 -0.00147 2.05308 A24 2.09918 0.00002 0.00044 0.00135 0.00179 2.10096 A25 2.02570 -0.00022 -0.00005 0.00104 0.00101 2.02671 A26 2.05850 -0.00079 0.00037 0.00092 0.00129 2.05980 A27 1.88844 -0.00036 0.00109 0.00026 0.00136 1.88980 A28 1.88762 -0.00012 0.00025 -0.00024 0.00002 1.88764 A29 2.08269 0.00028 0.00142 0.00281 0.00414 2.08683 A30 2.10238 0.00020 -0.00137 -0.00274 -0.00419 2.09819 A31 2.09799 -0.00049 -0.00012 -0.00044 -0.00065 2.09734 A32 2.14551 0.00022 0.00140 0.00290 0.00430 2.14982 A33 1.92638 0.00011 -0.00007 0.00150 0.00143 1.92780 A34 1.83659 -0.00031 0.00085 0.00080 0.00165 1.83824 A35 1.94469 0.00002 -0.00003 0.00062 0.00058 1.94527 A36 1.92391 0.00014 -0.00101 -0.00142 -0.00243 1.92148 A37 1.92593 -0.00008 0.00088 -0.00004 0.00085 1.92677 A38 1.90441 0.00012 -0.00067 -0.00149 -0.00216 1.90225 A39 1.89266 -0.00008 -0.00013 0.00018 0.00005 1.89271 A40 1.94432 -0.00025 -0.00013 0.00073 0.00060 1.94492 A41 1.94489 0.00083 -0.00155 0.00423 0.00268 1.94756 A42 1.91862 0.00006 0.00159 -0.00296 -0.00137 1.91725 A43 1.85489 -0.00026 -0.00012 -0.00134 -0.00146 1.85342 A44 1.90629 -0.00031 0.00038 -0.00101 -0.00063 1.90566 A45 1.93494 -0.00005 0.00019 0.00186 0.00204 1.93699 A46 1.98611 0.00007 0.00112 0.00177 0.00285 1.98896 A47 1.84571 -0.00019 -0.00245 -0.00521 -0.00769 1.83802 A48 1.84077 -0.00007 0.00130 0.00220 0.00350 1.84427 A49 1.90412 -0.00026 0.00235 0.00570 0.00808 1.91221 A50 1.95260 0.00048 -0.00236 -0.00594 -0.00832 1.94428 A51 1.94017 -0.00025 0.00010 -0.00031 -0.00019 1.93998 A52 1.87460 0.00007 0.00000 0.00147 0.00146 1.87606 A53 1.92941 0.00011 0.00002 0.00061 0.00063 1.93004 A54 1.88849 0.00011 -0.00008 -0.00079 -0.00087 1.88762 A55 1.96742 0.00001 -0.00030 0.00013 -0.00018 1.96724 A56 1.85907 -0.00004 0.00027 -0.00109 -0.00082 1.85824 A57 1.91587 0.00013 -0.00159 -0.00404 -0.00564 1.91024 A58 1.89502 -0.00017 0.00064 0.00436 0.00501 1.90003 A59 1.96159 0.00046 0.00143 0.00064 0.00203 1.96362 A60 1.88109 0.00024 0.00036 0.00552 0.00590 1.88699 A61 1.96191 -0.00074 0.00045 -0.00591 -0.00546 1.95645 A62 1.84421 0.00009 -0.00129 0.00031 -0.00098 1.84324 A63 1.89256 0.00111 -0.00314 0.00422 0.00109 1.89365 A64 1.89934 -0.00137 0.00188 -0.01177 -0.00989 1.88944 A65 1.92123 0.00020 -0.00017 0.00219 0.00199 1.92323 A66 1.91164 0.00027 0.00012 0.00261 0.00273 1.91437 A67 1.91215 -0.00002 -0.00008 0.00408 0.00398 1.91613 A68 1.92653 -0.00018 0.00132 -0.00131 0.00001 1.92654 A69 2.00667 -0.00003 0.00122 -0.00190 -0.00067 2.00600 A70 2.03064 0.00027 0.00165 0.00511 0.00676 2.03740 A71 1.86071 -0.00035 0.00057 0.00031 0.00087 1.86159 A72 1.88333 -0.00054 0.00036 -0.00423 -0.00387 1.87946 A73 1.96009 -0.00006 -0.00029 -0.00212 -0.00239 1.95771 A74 2.14250 0.00074 -0.00104 0.00209 0.00108 2.14358 A75 2.17807 -0.00064 0.00124 0.00058 0.00184 2.17992 A76 2.01464 0.00008 -0.00009 0.00018 0.00008 2.01472 A77 1.92636 -0.00008 0.00002 -0.00015 -0.00013 1.92622 A78 1.92507 0.00002 -0.00009 0.00008 -0.00001 1.92506 A79 1.83811 0.00001 -0.00037 -0.00008 -0.00044 1.83767 A80 1.90599 0.00003 0.00014 0.00022 0.00036 1.90635 A81 1.93420 0.00002 0.00015 0.00003 0.00019 1.93438 A82 1.93358 -0.00001 0.00012 -0.00011 0.00001 1.93359 A83 1.89035 0.00022 0.00230 0.00132 0.00362 1.89397 A84 1.90744 -0.00008 0.00028 -0.00111 -0.00080 1.90664 A85 1.91829 -0.00134 -0.00204 -0.00004 -0.00210 1.91619 A86 1.92057 -0.00001 -0.00228 -0.00094 -0.00322 1.91735 A87 1.86996 0.00039 0.00091 -0.00024 0.00068 1.87065 A88 1.95592 0.00080 0.00086 0.00106 0.00192 1.95785 A89 1.92803 0.00006 -0.00185 -0.00243 -0.00431 1.92372 A90 1.97549 0.00011 0.00155 0.00405 0.00567 1.98116 A91 1.88476 0.00020 -0.00120 0.00066 -0.00054 1.88422 A92 1.82917 -0.00008 0.00190 0.00118 0.00308 1.83226 A93 1.93390 0.00002 0.00184 0.00042 0.00227 1.93616 A94 1.91285 -0.00033 -0.00214 -0.00393 -0.00609 1.90676 A95 1.92000 -0.00018 -0.00119 -0.00428 -0.00542 1.91458 A96 1.87022 0.00003 -0.00027 0.00051 0.00023 1.87045 A97 1.96652 0.00019 -0.00143 0.00021 -0.00122 1.96529 A98 1.88717 0.00008 0.00130 0.00186 0.00314 1.89031 A99 1.88343 -0.00004 0.00235 0.00301 0.00534 1.88877 A100 1.93528 -0.00009 -0.00070 -0.00134 -0.00205 1.93324 A101 1.94035 -0.00064 -0.00002 -0.00211 -0.00216 1.93819 A102 1.89522 0.00037 0.00173 0.00529 0.00704 1.90226 A103 1.87238 0.00003 -0.00285 -0.00876 -0.01163 1.86075 A104 1.90062 -0.00010 -0.00078 -0.00497 -0.00575 1.89488 A105 1.94437 0.00069 -0.00187 0.00113 -0.00080 1.94357 A106 1.91010 -0.00035 0.00397 0.00982 0.01382 1.92392 A107 1.89683 -0.00127 -0.00067 0.00473 0.00404 1.90087 A108 1.89243 0.00077 -0.00297 -0.00722 -0.01018 1.88226 A109 1.91341 0.00025 0.00013 -0.00216 -0.00206 1.91135 A110 1.92416 0.00049 0.00029 0.00128 0.00158 1.92574 A111 1.90954 0.00011 0.00166 0.00409 0.00574 1.91528 A112 1.92713 -0.00037 0.00148 -0.00075 0.00070 1.92782 A113 1.95961 -0.00064 -0.00024 -0.00201 -0.00215 1.95746 A114 2.05332 -0.00047 -0.00051 -0.00292 -0.00343 2.04989 A115 1.85894 0.00011 0.00010 0.00105 0.00115 1.86009 A116 1.84717 0.00081 -0.00307 -0.00433 -0.00741 1.83976 A117 1.98772 0.00076 -0.00006 -0.00050 -0.00047 1.98724 A118 2.11634 -0.00068 0.00002 -0.00082 -0.00071 2.11563 A119 2.17879 -0.00007 -0.00014 0.00071 0.00066 2.17945 A120 2.00636 -0.00040 -0.00009 0.00150 0.00141 2.00777 A121 1.92695 -0.00001 0.00197 0.00359 0.00556 1.93250 A122 1.90914 -0.00004 -0.00160 -0.00271 -0.00430 1.90483 A123 1.83695 -0.00008 0.00077 0.00109 0.00185 1.83880 A124 1.91301 0.00013 -0.00199 -0.00219 -0.00417 1.90884 A125 1.94024 -0.00012 0.00050 -0.00018 0.00030 1.94054 A126 1.93634 0.00011 0.00047 0.00054 0.00102 1.93736 A127 1.88831 0.00012 -0.00083 -0.00096 -0.00179 1.88652 A128 1.97736 -0.00002 0.00074 0.00177 0.00250 1.97986 A129 1.96852 -0.00009 0.00005 -0.00278 -0.00274 1.96578 A130 1.83687 -0.00011 -0.00133 -0.00073 -0.00206 1.83481 A131 1.86777 -0.00006 0.00003 0.00018 0.00020 1.86797 A132 1.91670 0.00015 0.00114 0.00250 0.00366 1.92036 A133 1.93097 0.00014 -0.00181 -0.00374 -0.00557 1.92541 A134 1.90083 0.00012 -0.00050 -0.00253 -0.00313 1.89771 A135 1.95559 -0.00001 0.00149 0.00370 0.00522 1.96081 A136 1.89111 -0.00006 -0.00095 -0.00315 -0.00412 1.88699 A137 1.89479 -0.00005 0.00044 0.00213 0.00257 1.89736 A138 1.88905 -0.00015 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1.68379 D173 -2.46133 -0.00002 -0.00600 -0.01131 -0.01730 -2.47863 D174 2.20778 -0.00020 0.02909 0.09239 0.12152 2.32930 D175 0.08047 0.00014 0.03216 0.10005 0.13218 0.21265 D176 -2.02232 0.00006 0.03168 0.09903 0.13069 -1.89163 D177 2.69883 0.00041 -0.00409 0.00708 0.00302 2.70186 D178 -1.48200 0.00033 -0.00340 0.00635 0.00291 -1.47909 D179 0.62364 0.00041 -0.00424 0.00715 0.00292 0.62656 D180 -3.07650 -0.00009 0.01448 0.02507 0.03958 -3.03693 D181 0.03725 0.00026 0.02268 0.00042 0.02306 0.06031 D182 -0.94342 -0.00034 0.00234 -0.00557 -0.00321 -0.94664 D183 1.16310 -0.00021 0.00009 -0.00775 -0.00767 1.15544 D184 -3.03869 -0.00015 0.00026 -0.00789 -0.00764 -3.04633 D185 -2.60567 -0.00008 -0.00063 0.00046 -0.00018 -2.60584 D186 1.55884 0.00007 -0.00068 0.00203 0.00135 1.56019 D187 -0.53256 0.00002 -0.00117 0.00076 -0.00041 -0.53297 D188 1.64796 -0.00001 0.00110 0.00096 0.00207 1.65003 D189 -0.47072 0.00014 0.00105 0.00252 0.00360 -0.46713 D190 -2.56212 0.00009 0.00056 0.00125 0.00184 -2.56028 D191 -0.54312 -0.00013 -0.00111 -0.00161 -0.00272 -0.54584 D192 -2.66181 0.00002 -0.00116 -0.00005 -0.00119 -2.66300 D193 1.52998 -0.00003 -0.00165 -0.00131 -0.00295 1.52703 D194 -0.63554 -0.00014 0.00091 0.00101 0.00191 -0.63363 D195 -2.69523 -0.00021 0.00234 0.00169 0.00404 -2.69119 D196 1.58303 -0.00014 0.00248 0.00069 0.00319 1.58622 D197 2.45585 -0.00055 -0.00456 -0.02364 -0.02822 2.42763 D198 -0.72513 0.00035 -0.00315 0.03335 0.03021 -0.69492 D199 -1.75280 -0.00049 -0.00554 -0.02632 -0.03187 -1.78468 D200 1.34940 0.00041 -0.00412 0.03067 0.02656 1.37596 D201 0.23234 -0.00058 -0.00652 -0.02585 -0.03238 0.19996 D202 -2.94864 0.00032 -0.00511 0.03114 0.02605 -2.92259 D203 1.52797 -0.00006 -0.00701 -0.02517 -0.03217 1.49580 D204 -0.57258 0.00003 -0.00695 -0.02478 -0.03170 -0.60428 D205 -2.65682 0.00010 -0.00484 -0.01617 -0.02104 -2.67785 D206 -0.54880 -0.00014 -0.00446 -0.01749 -0.02192 -0.57073 D207 -2.64935 -0.00005 -0.00440 -0.01710 -0.02145 -2.67081 D208 1.54960 0.00002 -0.00229 -0.00849 -0.01079 1.53880 D209 -2.63811 -0.00003 -0.00669 -0.02253 -0.02922 -2.66733 D210 1.54452 0.00006 -0.00664 -0.02214 -0.02875 1.51578 D211 -0.53971 0.00013 -0.00453 -0.01353 -0.01809 -0.55780 D212 1.18964 0.00013 0.00067 0.00674 0.00737 1.19701 D213 -0.91188 -0.00008 0.00370 0.01460 0.01829 -0.89359 D214 -2.96342 0.00009 0.00298 0.01186 0.01482 -2.94859 D215 0.60370 -0.00009 -0.01009 -0.04212 -0.05222 0.55148 D216 2.74151 0.00005 -0.01109 -0.04294 -0.05403 2.68748 D217 -1.49249 -0.00013 -0.01125 -0.04358 -0.05482 -1.54731 D218 -0.50167 0.00004 0.00583 0.01867 0.02454 -0.47712 D219 1.54224 -0.00001 0.00517 0.01571 0.02090 1.56314 D220 -2.72180 0.00014 0.00423 0.01400 0.01828 -2.70352 D221 1.58892 -0.00004 0.00599 0.01717 0.02315 1.61208 D222 -2.65036 -0.00009 0.00533 0.01421 0.01951 -2.63085 D223 -0.63121 0.00006 0.00439 0.01249 0.01689 -0.61432 D224 -2.58762 0.00013 0.00738 0.02618 0.03357 -2.55404 D225 -0.54371 0.00008 0.00672 0.02322 0.02993 -0.51378 D226 1.47544 0.00022 0.00578 0.02150 0.02731 1.50275 D227 2.14452 0.00053 0.06063 0.26024 0.32097 2.46549 D228 -2.01050 0.00053 0.06135 0.26135 0.32258 -1.68792 D229 0.08389 0.00065 0.06270 0.27057 0.33328 0.41716 D230 -1.05450 0.00020 -0.00536 -0.01055 -0.01594 -1.07044 D231 1.03536 -0.00011 -0.00456 -0.01244 -0.01704 1.01832 D232 3.12586 -0.00002 -0.00397 -0.01145 -0.01546 3.11040 D233 -3.08376 0.00023 -0.00644 -0.01048 -0.01690 -3.10067 D234 -0.99391 -0.00008 -0.00565 -0.01237 -0.01800 -1.01191 D235 1.09659 0.00001 -0.00506 -0.01137 -0.01642 1.08017 D236 1.16291 0.00026 -0.00748 -0.01238 -0.01984 1.14307 D237 -3.03042 -0.00005 -0.00668 -0.01427 -0.02094 -3.05136 D238 -0.93992 0.00004 -0.00609 -0.01328 -0.01935 -0.95927 D239 1.07321 0.00017 0.00401 0.02743 0.03138 1.10459 D240 -1.12956 0.00022 0.00291 0.02276 0.02574 -1.10382 D241 3.09775 0.00030 0.00334 0.02471 0.02804 3.12579 D242 -0.02191 0.00013 -0.00123 0.02544 0.02417 0.00226 D243 -3.12449 -0.00077 -0.00265 -0.03106 -0.03366 3.12503 Item Value Threshold Converged? Maximum Force 0.001369 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.493667 0.001800 NO RMS Displacement 0.075545 0.001200 NO Predicted change in Energy=-4.878867D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 18:53:29 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 -7.348536 0.809352 0.831441 2 6 0 -5.548277 -0.062747 -0.507912 3 6 0 -6.369282 0.335756 -1.736655 4 6 0 -7.844116 -0.014192 -1.468479 5 6 0 -8.252284 0.492332 -0.110475 6 1 0 -6.012429 -0.247952 -2.588760 7 1 0 -8.447451 0.479455 -2.243574 8 1 0 -9.300408 0.642151 0.127025 9 1 0 -5.707288 -1.121682 -0.274185 10 8 0 -5.992412 0.714044 0.652017 11 8 0 -4.214925 0.240701 -0.704355 12 8 0 -6.207711 1.697229 -2.079581 13 1 0 -6.425644 2.235377 -1.301010 14 8 0 -7.955634 -1.438854 -1.582525 15 1 0 -8.796045 -1.709397 -1.180493 16 6 0 -7.781443 1.391630 2.156414 17 8 0 -7.036759 1.166320 3.256976 18 8 0 -8.765328 2.093343 2.220996 19 6 0 -6.175511 0.018524 3.406042 20 1 0 -5.148692 0.275428 3.141663 21 1 0 -6.234589 -0.251401 4.462876 22 1 0 -6.524874 -0.824992 2.803046 23 6 0 -2.238467 -1.131739 -0.793165 24 6 0 -0.882793 0.820960 -0.979348 25 6 0 -1.751376 1.599974 0.029781 26 6 0 -2.519285 0.638942 0.962184 27 6 0 -3.243837 -0.423667 0.118165 28 1 0 -1.505220 -1.659013 -0.160514 29 1 0 -2.483872 2.176950 -0.543276 30 1 0 -1.799214 0.125080 1.613601 31 1 0 -3.735468 -1.155635 0.766861 32 1 0 -0.507466 1.481280 -1.763623 33 8 0 -1.566635 -0.207397 -1.644976 34 8 0 0.217565 0.308716 -0.215654 35 8 0 -0.967903 2.538865 0.739071 36 1 0 -0.226166 2.045741 1.127854 37 8 0 -3.399494 1.317518 1.830429 38 1 0 -4.183784 1.576621 1.313626 39 6 0 -2.912474 -2.203612 -1.647875 40 8 0 -2.193725 -2.510070 -2.731114 41 8 0 -3.946048 -2.750892 -1.322441 42 6 0 -2.740964 -3.552685 -3.562614 43 1 0 -2.821856 -4.485583 -2.998971 44 1 0 -3.730063 -3.266169 -3.928047 45 1 0 -2.039132 -3.659035 -4.389323 46 6 0 2.590991 0.601395 -0.625705 47 6 0 3.711801 -1.103776 0.568093 48 6 0 3.015516 -2.064950 -0.429457 49 6 0 1.528719 -1.713287 -0.532705 50 6 0 1.332523 -0.220693 -0.959792 51 1 0 3.339127 0.427008 -1.408906 52 1 0 3.102278 -3.078776 -0.016904 53 1 0 1.060948 -2.357438 -1.288367 54 1 0 1.121974 -0.154335 -2.028261 55 1 0 3.645921 -1.500974 1.583679 56 8 0 3.104289 0.182562 0.635758 57 8 0 5.057120 -0.962239 0.168598 58 8 0 3.576632 -2.001613 -1.728001 59 1 0 4.482962 -2.349828 -1.656211 60 8 0 0.961473 -1.964735 0.747334 61 1 0 0.419018 -1.180823 0.948663 62 6 0 2.256884 2.086293 -0.645703 63 8 0 2.423975 2.696160 0.537590 64 8 0 1.835450 2.622211 -1.648532 65 6 0 1.986050 4.073397 0.583403 66 1 0 2.457836 4.655579 -0.211075 67 1 0 0.899807 4.108414 0.462531 68 1 0 2.281558 4.437639 1.567212 69 6 0 7.382823 -1.483162 0.541528 70 6 0 7.510483 0.761988 -0.340805 71 6 0 6.728765 1.402030 0.829310 72 6 0 6.254405 0.349759 1.852334 73 6 0 6.057366 -1.024216 1.188186 74 1 0 7.951598 -2.044175 1.292394 75 1 0 5.855945 1.918846 0.413500 76 1 0 7.057815 0.247022 2.590264 77 1 0 5.751913 -1.754599 1.946016 78 1 0 6.818502 0.421376 -1.119606 79 8 0 8.235758 -0.398712 0.160267 80 8 0 8.411850 1.629700 -0.902081 81 1 0 8.705364 2.206631 -0.166628 82 8 0 7.611027 2.341867 1.458593 83 1 0 7.101790 3.122788 1.713018 84 8 0 5.118211 0.788782 2.567760 85 1 0 4.382399 0.905320 1.933883 86 6 0 7.161701 -2.431100 -0.660566 87 8 0 7.982106 -2.185497 -1.690391 88 8 0 6.318755 -3.299844 -0.687178 89 1 0 8.551809 -1.430268 -1.418765 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1282582 0.0229357 0.0212278 Leave Link 202 at Sat Mar 29 18:53:29 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 7751.4492882707 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 18:53:29 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= 706 706 706 706 706 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 18:53:32 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 18:53:32 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_Geom9-213031/Gau-37574.chk" B after Tr= 0.012582 0.003864 -0.003449 Rot= 0.999999 0.001138 -0.000399 0.000021 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= -2856.87442768074 Leave Link 401 at Sat Mar 29 18:53:38 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= -2856.94413762443 DIIS: error= 3.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94413762443 IErMin= 1 ErrMin= 3.38D-03 ErrMax= 3.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-02 BMatP= 1.67D-02 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.38D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.388 Goal= None Shift= 0.000 GapD= 1.388 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.87D-04 MaxDP=5.10D-02 OVMax= 2.81D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.87D-04 CP: 1.00D+00 E= -2856.97318196163 Delta-E= -0.029044337200 Rises=F Damp=F DIIS: error= 4.68D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97318196163 IErMin= 2 ErrMin= 4.68D-04 ErrMax= 4.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-04 BMatP= 1.67D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.68D-03 Coeff-Com: -0.318D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.317D-01 0.103D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.57D-05 MaxDP=7.47D-03 DE=-2.90D-02 OVMax= 5.97D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.19D-05 CP: 9.99D-01 1.08D+00 E= -2856.97317184779 Delta-E= 0.000010113839 Rises=F Damp=F DIIS: error= 6.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97318196163 IErMin= 2 ErrMin= 4.68D-04 ErrMax= 6.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-04 BMatP= 4.56D-04 IDIUse=3 WtCom= 2.88D-01 WtEn= 7.12D-01 Coeff-Com: -0.448D-01 0.608D+00 0.436D+00 Coeff-En: 0.000D+00 0.506D+00 0.494D+00 Coeff: -0.129D-01 0.535D+00 0.478D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.81D-05 MaxDP=4.44D-03 DE= 1.01D-05 OVMax= 5.78D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.88D-05 CP: 9.99D-01 1.09D+00 4.72D-01 E= -2856.97370596773 Delta-E= -0.000534119932 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97370596773 IErMin= 4 ErrMin= 2.11D-04 ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-05 BMatP= 4.56D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: -0.205D-01 0.217D+00 0.287D+00 0.517D+00 Coeff-En: 0.000D+00 0.000D+00 0.613D-01 0.939D+00 Coeff: -0.204D-01 0.216D+00 0.287D+00 0.517D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.17D-03 DE=-5.34D-04 OVMax= 2.63D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.55D-06 CP: 9.99D-01 1.10D+00 5.67D-01 6.78D-01 E= -2856.97376121152 Delta-E= -0.000055243790 Rises=F Damp=F DIIS: error= 9.06D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97376121152 IErMin= 5 ErrMin= 9.06D-05 ErrMax= 9.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-06 BMatP= 7.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.700D-02 0.562D-01 0.128D+00 0.343D+00 0.481D+00 Coeff: -0.700D-02 0.562D-01 0.128D+00 0.343D+00 0.481D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.49D-06 MaxDP=4.47D-04 DE=-5.52D-05 OVMax= 7.21D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97371579800 Delta-E= 0.000045413521 Rises=F Damp=F DIIS: error= 7.20D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97371579800 IErMin= 1 ErrMin= 7.20D-05 ErrMax= 7.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-06 BMatP= 7.26D-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=3.49D-06 MaxDP=4.47D-04 DE= 4.54D-05 OVMax= 4.22D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.33D-05 CP: 1.00D+00 E= -2856.97372086127 Delta-E= -0.000005063277 Rises=F Damp=F DIIS: error= 4.93D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97372086127 IErMin= 2 ErrMin= 4.93D-05 ErrMax= 4.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-06 BMatP= 7.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D+00 0.725D+00 Coeff: 0.275D+00 0.725D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.30D-06 MaxDP=4.69D-04 DE=-5.06D-06 OVMax= 6.47D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.29D-06 CP: 1.00D+00 9.97D-01 E= -2856.97371963717 Delta-E= 0.000001224103 Rises=F Damp=F DIIS: error= 7.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97372086127 IErMin= 2 ErrMin= 4.93D-05 ErrMax= 7.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-06 BMatP= 2.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.911D-03 0.569D+00 0.430D+00 Coeff: 0.911D-03 0.569D+00 0.430D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=3.03D-04 DE= 1.22D-06 OVMax= 4.11D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.63D-07 CP: 1.00D+00 1.01D+00 4.38D-01 E= -2856.97372247842 Delta-E= -0.000002841247 Rises=F Damp=F DIIS: error= 7.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97372247842 IErMin= 4 ErrMin= 7.50D-06 ErrMax= 7.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-08 BMatP= 2.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-02 0.335D+00 0.265D+00 0.405D+00 Coeff: -0.497D-02 0.335D+00 0.265D+00 0.405D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.68D-07 MaxDP=2.82D-05 DE=-2.84D-06 OVMax= 3.13D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.30D-07 CP: 1.00D+00 1.01D+00 4.46D-01 4.99D-01 E= -2856.97372252415 Delta-E= -0.000000045733 Rises=F Damp=F DIIS: error= 6.72D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97372252415 IErMin= 5 ErrMin= 6.72D-07 ErrMax= 6.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 6.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-02 0.128D+00 0.102D+00 0.191D+00 0.581D+00 Coeff: -0.239D-02 0.128D+00 0.102D+00 0.191D+00 0.581D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.00D-08 MaxDP=3.79D-06 DE=-4.57D-08 OVMax= 7.31D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.37D-08 CP: 1.00D+00 1.01D+00 4.47D-01 5.07D-01 8.17D-01 E= -2856.97372252509 Delta-E= -0.000000000939 Rises=F Damp=F DIIS: error= 4.00D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97372252509 IErMin= 6 ErrMin= 4.00D-07 ErrMax= 4.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.884D-03 0.412D-01 0.333D-01 0.709D-01 0.338D+00 0.517D+00 Coeff: -0.884D-03 0.412D-01 0.333D-01 0.709D-01 0.338D+00 0.517D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=2.41D-06 DE=-9.39D-10 OVMax= 4.04D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.56D-08 CP: 1.00D+00 1.01D+00 4.47D-01 5.09D-01 8.56D-01 CP: 7.76D-01 E= -2856.97372252493 Delta-E= 0.000000000156 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.97372252509 IErMin= 7 ErrMin= 1.87D-07 ErrMax= 1.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-11 BMatP= 2.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.741D-04 0.388D-04 0.343D-03 0.619D-02 0.974D-01 0.332D+00 Coeff-Com: 0.564D+00 Coeff: -0.741D-04 0.388D-04 0.343D-03 0.619D-02 0.974D-01 0.332D+00 Coeff: 0.564D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=8.03D-09 MaxDP=9.09D-07 DE= 1.56D-10 OVMax= 1.41D-06 SCF Done: E(RB3LYP) = -2856.97372252 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0086 KE= 2.832495165500D+03 PE=-2.219479682246D+04 EE= 8.753878646161D+03 Leave Link 502 at Sat Mar 29 18:56:40 2014, MaxMem= 1048576000 cpu: 1453.1 (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 18:56:41 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 18:56:41 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 18:57:35 2014, MaxMem= 1048576000 cpu: 432.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.27365402D-01-6.23332015D-01 3.19332297D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274873 -0.000549530 0.000776357 2 6 0.000173205 -0.000792820 -0.000325129 3 6 -0.000218543 0.000237279 0.000528413 4 6 -0.000081908 -0.000073000 0.000192536 5 6 0.000205710 0.000165735 0.000037945 6 1 -0.000172402 0.000009833 0.000198269 7 1 0.000076001 0.000195522 -0.000032195 8 1 0.000042026 -0.000124044 -0.000111205 9 1 0.000171276 0.000259687 -0.000254515 10 8 -0.001010553 0.000597463 0.000157530 11 8 -0.001583489 0.000522131 -0.000938591 12 8 0.000277399 -0.000106371 -0.000205597 13 1 -0.000170360 -0.000275215 0.000044191 14 8 0.000424644 -0.000001426 0.000065888 15 1 -0.000067698 0.000068981 -0.000086415 16 6 0.001889710 0.001090162 0.000052927 17 8 -0.001508459 -0.000800847 -0.000650360 18 8 0.000000683 -0.000625705 0.000710988 19 6 -0.000089186 -0.000010637 -0.000316150 20 1 -0.000097860 0.000388994 -0.000729456 21 1 -0.000339138 0.000421937 -0.000111338 22 1 0.000039173 0.000236710 -0.000191348 23 6 0.000473696 -0.001032664 0.000477901 24 6 0.001083800 -0.001925958 0.003114947 25 6 -0.001007204 0.000179145 -0.000944589 26 6 0.000275051 -0.000632054 -0.000123261 27 6 0.000281272 -0.000518192 0.000542251 28 1 -0.000278222 0.000336201 -0.000103895 29 1 0.000296914 -0.000074461 0.000226086 30 1 -0.000223189 0.000486984 -0.000408993 31 1 0.000246218 0.000055533 0.000141510 32 1 0.000815570 -0.000058023 -0.000120033 33 8 -0.001165443 0.000556886 -0.001630053 34 8 0.000718027 0.001314421 -0.001223528 35 8 0.000059448 0.000653585 0.000385454 36 1 0.000126540 -0.000551666 0.000212788 37 8 0.000395255 0.000286137 0.000164941 38 1 -0.000188262 -0.000282612 0.000386494 39 6 0.000714477 0.000228348 0.000815929 40 8 -0.000602026 -0.000049160 0.000159267 41 8 -0.000006061 -0.000298522 -0.000732696 42 6 -0.000020032 -0.000115863 -0.000203809 43 1 0.000008848 0.000067732 -0.000029184 44 1 0.000070337 -0.000006655 0.000019130 45 1 -0.000076796 -0.000030695 0.000022796 46 6 0.001748158 0.001356538 -0.002191965 47 6 0.002187287 -0.000135753 0.000824192 48 6 0.000844465 -0.000041073 -0.002691495 49 6 0.001175818 0.000593295 -0.000654749 50 6 -0.000847608 -0.000254813 0.000837582 51 1 -0.001014987 -0.000377151 -0.000276193 52 1 -0.000208926 0.000060676 -0.000018819 53 1 0.000027192 -0.000197490 0.000658052 54 1 0.000258056 -0.000162314 -0.000157701 55 1 0.000293041 0.000802604 -0.000070120 56 8 -0.001198188 0.000018123 0.001355170 57 8 -0.000157626 -0.000577836 0.000685751 58 8 -0.002118009 -0.000065698 0.001012133 59 1 0.000706865 -0.000041509 0.000240649 60 8 -0.001994473 0.000540237 -0.001023325 61 1 0.000837125 -0.000936674 0.000839869 62 6 -0.003304045 -0.000285295 0.002617861 63 8 0.000911671 -0.001519450 -0.001686772 64 8 0.001448366 0.000161807 -0.000113094 65 6 -0.001712865 0.001806859 -0.000728458 66 1 0.000919167 -0.000323741 0.000271406 67 1 0.000858363 0.000258241 0.000259361 68 1 0.000164313 -0.000100088 -0.000091731 69 6 0.001645905 -0.000681890 0.000934794 70 6 -0.001366621 -0.000486610 0.000776839 71 6 0.001954507 0.000238292 0.000050671 72 6 0.000677630 0.000239848 0.000185582 73 6 -0.001783355 0.000879511 -0.000415700 74 1 0.000050939 0.000127158 0.000065983 75 1 0.000059792 0.000309004 -0.000394968 76 1 -0.000025527 0.000341219 -0.000013179 77 1 0.000303571 -0.000115776 -0.000054043 78 1 0.000262524 0.000133871 -0.000081525 79 8 -0.000005253 -0.000623066 -0.000372866 80 8 0.000390099 0.000371600 0.000908580 81 1 -0.000024772 -0.000515649 -0.000838560 82 8 -0.000035004 -0.001099916 -0.002291087 83 1 -0.000980111 0.000204636 0.001356933 84 8 0.000036593 -0.000561345 0.000656199 85 1 -0.000341316 -0.000135904 0.000189297 86 6 -0.002978884 0.003771948 -0.002895830 87 8 0.000604039 -0.000537978 0.001502220 88 8 0.001401254 -0.001662680 0.000875125 89 1 0.000097506 -0.000199053 -0.000004274 ------------------------------------------------------------------- Cartesian Forces: Max 0.003771948 RMS 0.000868453 Leave Link 716 at Sat Mar 29 18:57:35 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003360298 RMS 0.000575785 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 = .57579D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -2.43D-04 DEPred=-4.88D-04 R= 4.98D-01 Trust test= 4.98D-01 RLast= 6.69D-01 DXMaxT set to 1.06D+00 ITU= 0 1 0 1 1 0 0 0 -1 1 1 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00068 0.00311 0.00342 0.00458 0.00495 Eigenvalues --- 0.00531 0.00543 0.00568 0.00594 0.00635 Eigenvalues --- 0.00687 0.00796 0.01003 0.01094 0.01148 Eigenvalues --- 0.01243 0.01257 0.01276 0.01324 0.01332 Eigenvalues --- 0.01393 0.01397 0.01421 0.01446 0.01506 Eigenvalues --- 0.01516 0.01525 0.01566 0.01574 0.01589 Eigenvalues --- 0.01612 0.01704 0.01803 0.01919 0.02032 Eigenvalues --- 0.02076 0.02199 0.02243 0.02310 0.02471 Eigenvalues --- 0.02594 0.02906 0.02998 0.03150 0.03348 Eigenvalues --- 0.03606 0.03733 0.03880 0.04223 0.04308 Eigenvalues --- 0.04389 0.04474 0.04512 0.04575 0.04627 Eigenvalues --- 0.04638 0.04757 0.04890 0.04896 0.04940 Eigenvalues --- 0.04986 0.05033 0.05088 0.05234 0.05295 Eigenvalues --- 0.05426 0.05448 0.05609 0.05704 0.05721 Eigenvalues --- 0.05841 0.05962 0.06048 0.06168 0.06421 Eigenvalues --- 0.06462 0.06584 0.06598 0.06681 0.06757 Eigenvalues --- 0.06854 0.06954 0.07012 0.07128 0.07153 Eigenvalues --- 0.07314 0.07420 0.07531 0.07719 0.07847 Eigenvalues --- 0.08160 0.08325 0.08718 0.09071 0.09432 Eigenvalues --- 0.09507 0.09633 0.09853 0.10164 0.10240 Eigenvalues --- 0.10366 0.10697 0.10725 0.10735 0.10900 Eigenvalues --- 0.11624 0.11677 0.11882 0.12286 0.12690 Eigenvalues --- 0.13457 0.14921 0.15160 0.15387 0.15708 Eigenvalues --- 0.15866 0.15938 0.15958 0.15976 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16023 0.16026 0.16066 0.16104 Eigenvalues --- 0.16203 0.16236 0.16433 0.16532 0.16732 Eigenvalues --- 0.16868 0.17007 0.17481 0.17644 0.18673 Eigenvalues --- 0.18955 0.19412 0.19482 0.19668 0.19913 Eigenvalues --- 0.20191 0.20355 0.20476 0.20763 0.21356 Eigenvalues --- 0.21899 0.22670 0.23530 0.23756 0.24248 Eigenvalues --- 0.24787 0.24985 0.25011 0.25015 0.25072 Eigenvalues --- 0.25132 0.25262 0.25516 0.25627 0.25672 Eigenvalues --- 0.26120 0.26418 0.26573 0.27017 0.27279 Eigenvalues --- 0.27331 0.27585 0.27726 0.27936 0.28041 Eigenvalues --- 0.28239 0.28331 0.28597 0.28988 0.30191 Eigenvalues --- 0.30415 0.30514 0.30592 0.30659 0.30688 Eigenvalues --- 0.30756 0.30769 0.30825 0.30870 0.30878 Eigenvalues --- 0.30964 0.31024 0.31094 0.31134 0.31153 Eigenvalues --- 0.31167 0.31238 0.31432 0.31531 0.31601 Eigenvalues --- 0.31727 0.31779 0.31859 0.31892 0.31903 Eigenvalues --- 0.31938 0.31946 0.32207 0.32410 0.32773 Eigenvalues --- 0.33401 0.33559 0.35216 0.36625 0.37526 Eigenvalues --- 0.38151 0.38858 0.39774 0.40128 0.40783 Eigenvalues --- 0.40851 0.40936 0.41213 0.41452 0.42161 Eigenvalues --- 0.42285 0.42390 0.42624 0.42719 0.42913 Eigenvalues --- 0.43600 0.43979 0.44145 0.44329 0.44619 Eigenvalues --- 0.44689 0.45105 0.45701 0.46359 0.46931 Eigenvalues --- 0.49817 0.51995 0.52729 0.52968 0.53085 Eigenvalues --- 0.53238 0.53348 0.53485 0.53646 0.53837 Eigenvalues --- 0.53993 0.54031 0.54127 0.54265 0.54390 Eigenvalues --- 0.55446 0.76568 0.89549 0.89787 0.90237 Eigenvalues --- 0.91408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.22990931D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.17D-04 SmlDif= 1.00D-05 RMS Error= 0.1430275290D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.59978 0.59585 -0.03169 -0.17901 0.01509 Iteration 1 RMS(Cart)= 0.05447721 RMS(Int)= 0.00370235 Iteration 2 RMS(Cart)= 0.00381532 RMS(Int)= 0.00009710 Iteration 3 RMS(Cart)= 0.00009066 RMS(Int)= 0.00003272 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003272 ITry= 1 IFail=0 DXMaxC= 3.22D-01 DCOld= 1.00D+10 DXMaxT= 1.06D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53848 -0.00031 -0.00009 0.00000 -0.00008 2.53839 R2 2.59130 -0.00038 0.00010 -0.00076 -0.00065 2.59065 R3 2.85468 -0.00078 -0.00063 0.00041 -0.00022 2.85446 R4 2.89237 -0.00038 -0.00070 0.00094 0.00024 2.89261 R5 2.07118 -0.00033 -0.00011 -0.00025 -0.00036 2.07082 R6 2.76837 0.00057 0.00107 -0.00210 -0.00103 2.76733 R7 2.61063 0.00007 -0.00028 0.00092 0.00063 2.61126 R8 2.90890 -0.00044 -0.00016 -0.00066 -0.00082 2.90808 R9 2.06503 -0.00022 -0.00012 -0.00022 -0.00035 2.06469 R10 2.67068 -0.00032 -0.00007 -0.00025 -0.00032 2.67036 R11 2.84549 -0.00029 -0.00049 0.00085 0.00036 2.84586 R12 2.07739 0.00007 -0.00011 0.00019 0.00008 2.07747 R13 2.70904 -0.00009 0.00034 -0.00083 -0.00050 2.70854 R14 2.05052 -0.00008 -0.00004 -0.00012 -0.00016 2.05036 R15 2.71288 0.00225 0.00134 -0.00039 0.00096 2.71384 R16 1.83534 -0.00008 -0.00001 -0.00006 -0.00007 1.83527 R17 1.83324 0.00000 0.00004 -0.00008 -0.00004 1.83320 R18 2.54697 -0.00277 -0.00105 -0.00070 -0.00174 2.54522 R19 2.28696 -0.00033 -0.00025 0.00010 -0.00015 2.28681 R20 2.72632 -0.00126 -0.00063 0.00005 -0.00058 2.72574 R21 2.06167 0.00018 -0.00004 0.00030 0.00027 2.06193 R22 2.06426 -0.00019 -0.00043 0.00063 0.00020 2.06446 R23 2.06765 -0.00009 0.00013 -0.00054 -0.00040 2.06725 R24 2.89237 0.00030 -0.00022 0.00076 0.00053 2.89290 R25 2.08377 -0.00040 -0.00079 0.00128 0.00049 2.08426 R26 2.69334 0.00058 0.00132 -0.00281 -0.00149 2.69185 R27 2.88685 0.00008 -0.00049 0.00182 0.00133 2.88818 R28 2.91511 0.00040 -0.00062 0.00196 0.00135 2.91645 R29 2.06316 0.00033 0.00035 -0.00046 -0.00011 2.06305 R30 2.65116 0.00128 0.00054 -0.00051 0.00003 2.65119 R31 2.70990 -0.00095 -0.00118 0.00203 0.00084 2.71075 R32 2.91695 0.00018 0.00024 -0.00003 0.00021 2.91716 R33 2.06823 -0.00036 -0.00038 0.00020 -0.00018 2.06805 R34 2.67143 0.00047 0.00023 0.00053 0.00076 2.67219 R35 2.90704 0.00056 0.00022 0.00164 0.00187 2.90890 R36 2.07603 -0.00062 -0.00015 -0.00071 -0.00086 2.07517 R37 2.66517 0.00021 0.00013 -0.00036 -0.00023 2.66494 R38 2.06861 -0.00006 -0.00006 0.00005 -0.00001 2.06860 R39 2.72353 -0.00041 -0.00177 0.00390 0.00213 2.72566 R40 1.83654 0.00046 0.00015 0.00010 0.00025 1.83678 R41 1.84123 -0.00013 0.00009 -0.00022 -0.00013 1.84110 R42 2.52399 -0.00028 0.00001 -0.00058 -0.00057 2.52342 R43 2.29405 -0.00006 0.00005 -0.00039 -0.00033 2.29372 R44 2.72403 0.00018 -0.00013 0.00066 0.00052 2.72456 R45 2.06537 -0.00007 -0.00013 0.00012 -0.00002 2.06535 R46 2.06487 -0.00007 -0.00014 0.00014 0.00000 2.06486 R47 2.05913 -0.00006 -0.00014 0.00012 -0.00002 2.05911 R48 2.90992 0.00063 0.00068 -0.00332 -0.00264 2.90728 R49 2.07313 -0.00043 -0.00040 0.00019 -0.00021 2.07292 R50 2.69257 0.00166 0.00025 -0.00012 0.00013 2.69270 R51 2.87645 0.00015 0.00011 -0.00054 -0.00042 2.87603 R52 2.92985 0.00139 0.00012 0.00283 0.00296 2.93281 R53 2.06450 -0.00037 -0.00033 -0.00008 -0.00041 2.06408 R54 2.69133 0.00093 0.00097 -0.00200 -0.00104 2.69029 R55 2.66546 -0.00049 -0.00041 0.00090 0.00049 2.66595 R56 2.89375 -0.00017 0.00060 -0.00164 -0.00104 2.89271 R57 2.07489 -0.00008 -0.00011 0.00001 -0.00010 2.07479 R58 2.67587 -0.00171 -0.00131 0.00116 -0.00015 2.67571 R59 2.95712 -0.00039 -0.00081 0.00107 0.00026 2.95738 R60 2.07420 -0.00035 -0.00089 0.00190 0.00101 2.07520 R61 2.68813 0.00037 0.00099 -0.00199 -0.00100 2.68713 R62 2.06176 0.00009 0.00014 -0.00037 -0.00023 2.06153 R63 2.70164 0.00005 0.00037 -0.00110 -0.00072 2.70092 R64 1.83978 0.00069 -0.00007 0.00072 0.00064 1.84043 R65 1.84121 -0.00105 -0.00063 0.00093 0.00029 1.84150 R66 2.53536 -0.00155 -0.00039 -0.00100 -0.00139 2.53397 R67 2.29155 -0.00034 -0.00021 0.00015 -0.00006 2.29148 R68 2.73238 0.00149 0.00082 -0.00091 -0.00010 2.73228 R69 2.06380 0.00003 -0.00019 0.00038 0.00019 2.06398 R70 2.06643 -0.00087 -0.00062 0.00068 0.00006 2.06649 R71 2.05961 -0.00007 -0.00012 0.00006 -0.00006 2.05954 R72 2.91878 0.00039 0.00003 0.00037 0.00041 2.91919 R73 2.07185 0.00001 -0.00008 0.00012 0.00004 2.07189 R74 2.70494 -0.00109 -0.00068 0.00044 -0.00024 2.70470 R75 2.92298 -0.00031 -0.00044 0.00014 -0.00030 2.92268 R76 2.92139 -0.00063 0.00234 -0.00776 -0.00543 2.91596 R77 2.07129 -0.00015 -0.00043 0.00061 0.00017 2.07146 R78 2.75429 -0.00041 -0.00046 0.00202 0.00155 2.75584 R79 2.59135 0.00012 0.00050 -0.00238 -0.00189 2.58946 R80 2.91464 0.00053 -0.00073 0.00263 0.00190 2.91654 R81 2.07165 0.00025 -0.00051 0.00136 0.00085 2.07250 R82 2.71074 -0.00162 0.00015 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-0.00080 -0.01065 -0.02092 -0.03154 -0.02928 D243 3.12503 0.00114 0.01488 0.01806 0.03290 -3.12525 Item Value Threshold Converged? Maximum Force 0.003360 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.322054 0.001800 NO RMS Displacement 0.055186 0.001200 NO Predicted change in Energy=-5.119860D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 18:57:35 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 -7.361957 0.853058 0.814660 2 6 0 -5.551626 -0.035573 -0.499900 3 6 0 -6.345251 0.389013 -1.738019 4 6 0 -7.828740 0.056115 -1.500065 5 6 0 -8.253857 0.559809 -0.146000 6 1 0 -5.979930 -0.188580 -2.590467 7 1 0 -8.412505 0.562517 -2.281950 8 1 0 -9.303158 0.726709 0.073870 9 1 0 -5.729280 -1.095154 -0.284106 10 8 0 -6.004949 0.733373 0.661010 11 8 0 -4.210641 0.249880 -0.672242 12 8 0 -6.159360 1.751776 -2.062290 13 1 0 -6.403595 2.284014 -1.287517 14 8 0 -7.954570 -1.366044 -1.626477 15 1 0 -8.803368 -1.629599 -1.237699 16 6 0 -7.807422 1.427108 2.138928 17 8 0 -7.074760 1.185651 3.243001 18 8 0 -8.787003 2.134948 2.200541 19 6 0 -6.229912 0.025125 3.384168 20 1 0 -5.197079 0.275747 3.137178 21 1 0 -6.308201 -0.261986 4.435316 22 1 0 -6.580463 -0.802628 2.760749 23 6 0 -2.265785 -1.165638 -0.767225 24 6 0 -0.875386 0.760991 -0.945905 25 6 0 -1.721424 1.549744 0.075821 26 6 0 -2.506980 0.596015 1.001183 27 6 0 -3.257200 -0.442914 0.148353 28 1 0 -1.539398 -1.706117 -0.137360 29 1 0 -2.442829 2.150625 -0.486451 30 1 0 -1.795024 0.062014 1.644503 31 1 0 -3.764990 -1.168737 0.791476 32 1 0 -0.491445 1.420497 -1.726604 33 8 0 -1.581409 -0.249180 -1.616245 34 8 0 0.223761 0.225440 -0.195735 35 8 0 -0.911806 2.461412 0.792030 36 1 0 -0.183632 1.944581 1.175958 37 8 0 -3.367726 1.282114 1.882727 38 1 0 -4.145608 1.571521 1.372491 39 6 0 -2.957480 -2.223964 -1.625937 40 8 0 -2.241528 -2.540514 -2.707753 41 8 0 -4.003173 -2.751877 -1.307972 42 6 0 -2.806709 -3.568434 -3.546001 43 1 0 -2.911328 -4.500994 -2.985732 44 1 0 -3.787082 -3.258887 -3.916132 45 1 0 -2.102694 -3.687693 -4.369069 46 6 0 2.584305 0.565667 -0.634177 47 6 0 3.742624 -1.109606 0.564179 48 6 0 3.063572 -2.090098 -0.428874 49 6 0 1.569569 -1.771856 -0.528303 50 6 0 1.341246 -0.282956 -0.952808 51 1 0 3.328219 0.400867 -1.423300 52 1 0 3.174798 -3.100429 -0.013763 53 1 0 1.112995 -2.421161 -1.287171 54 1 0 1.117201 -0.222037 -2.018729 55 1 0 3.686019 -1.501864 1.582007 56 8 0 3.112749 0.165556 0.627189 57 8 0 5.084785 -0.945053 0.161973 58 8 0 3.617778 -2.019951 -1.729944 59 1 0 4.530289 -2.353218 -1.660944 60 8 0 1.014878 -2.041205 0.753008 61 1 0 0.394470 -1.310378 0.927934 62 6 0 2.213451 2.041452 -0.662361 63 8 0 2.378756 2.666962 0.512149 64 8 0 1.792976 2.563183 -1.673003 65 6 0 1.927414 4.040253 0.541758 66 1 0 2.396277 4.617710 -0.258017 67 1 0 0.841002 4.063737 0.419333 68 1 0 2.218709 4.418063 1.521661 69 6 0 7.417007 -1.433187 0.525961 70 6 0 7.512963 0.812533 -0.353506 71 6 0 6.736045 1.442344 0.821556 72 6 0 6.272804 0.382469 1.843342 73 6 0 6.088051 -0.992775 1.178820 74 1 0 7.994990 -1.991399 1.271894 75 1 0 5.858551 1.957248 0.412081 76 1 0 7.079537 0.285858 2.578475 77 1 0 5.797120 -1.729441 1.936517 78 1 0 6.815924 0.458828 -1.122021 79 8 0 8.256771 -0.338691 0.144644 80 8 0 8.396842 1.688167 -0.927703 81 1 0 8.664607 2.297345 -0.209007 82 8 0 7.624276 2.386309 1.434316 83 1 0 7.097317 3.060597 1.883441 84 8 0 5.135770 0.813361 2.564043 85 1 0 4.391287 0.908723 1.936244 86 6 0 7.200148 -2.374822 -0.681648 87 8 0 8.035193 -2.132748 -1.699803 88 8 0 6.392777 -3.277273 -0.696552 89 1 0 8.588372 -1.365064 -1.428597 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1286723 0.0228367 0.0211442 Leave Link 202 at Sat Mar 29 18:57:35 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7746.0335223422 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 18:57:36 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-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= 701 701 701 701 701 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 18:57:38 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 18:57:38 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_Geom9-213031/Gau-37574.chk" B after Tr= 0.005367 0.002465 -0.000029 Rot= 1.000000 0.000727 -0.000359 -0.000214 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= -2856.87411060578 Leave Link 401 at Sat Mar 29 18:57:44 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= -2856.95882585709 DIIS: error= 2.64D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95882585709 IErMin= 1 ErrMin= 2.64D-03 ErrMax= 2.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-03 BMatP= 8.82D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.64D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.393 Goal= None Shift= 0.000 GapD= 1.393 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.10D-04 MaxDP=3.67D-02 OVMax= 2.55D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.10D-04 CP: 1.00D+00 E= -2856.97384894848 Delta-E= -0.015023091390 Rises=F Damp=F DIIS: error= 3.39D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97384894848 IErMin= 2 ErrMin= 3.39D-04 ErrMax= 3.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-04 BMatP= 8.82D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03 Coeff-Com: -0.348D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.346D-01 0.103D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.74D-05 MaxDP=4.71D-03 DE=-1.50D-02 OVMax= 4.47D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.46D-05 CP: 1.00D+00 1.08D+00 E= -2856.97379739062 Delta-E= 0.000051557858 Rises=F Damp=F DIIS: error= 4.41D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97384894848 IErMin= 2 ErrMin= 3.39D-04 ErrMax= 4.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-04 BMatP= 2.28D-04 IDIUse=3 WtCom= 3.23D-01 WtEn= 6.77D-01 Coeff-Com: -0.455D-01 0.633D+00 0.412D+00 Coeff-En: 0.000D+00 0.550D+00 0.450D+00 Coeff: -0.147D-01 0.577D+00 0.438D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=2.43D-03 DE= 5.16D-05 OVMax= 2.77D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.41D-05 CP: 1.00D+00 1.09D+00 4.65D-01 E= -2856.97411450879 Delta-E= -0.000317118169 Rises=F Damp=F DIIS: error= 1.96D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97411450879 IErMin= 4 ErrMin= 1.96D-04 ErrMax= 1.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-05 BMatP= 2.28D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 Coeff-Com: -0.225D-01 0.251D+00 0.271D+00 0.500D+00 Coeff-En: 0.000D+00 0.000D+00 0.422D-01 0.958D+00 Coeff: -0.225D-01 0.251D+00 0.271D+00 0.501D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.76D-06 MaxDP=1.06D-03 DE=-3.17D-04 OVMax= 1.17D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.05D-06 CP: 1.00D+00 1.10D+00 5.48D-01 6.83D-01 E= -2856.97414084084 Delta-E= -0.000026332045 Rises=F Damp=F DIIS: error= 7.24D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97414084084 IErMin= 5 ErrMin= 7.24D-05 ErrMax= 7.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-06 BMatP= 3.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.720D-02 0.593D-01 0.110D+00 0.336D+00 0.502D+00 Coeff: -0.720D-02 0.593D-01 0.110D+00 0.336D+00 0.502D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.55D-06 MaxDP=3.30D-04 DE=-2.63D-05 OVMax= 3.69D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97412105103 Delta-E= 0.000019789806 Rises=F Damp=F DIIS: error= 7.75D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97412105103 IErMin= 1 ErrMin= 7.75D-05 ErrMax= 7.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-06 BMatP= 6.86D-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=2.55D-06 MaxDP=3.30D-04 DE= 1.98D-05 OVMax= 2.75D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.30D-05 CP: 1.00D+00 E= -2856.97412682098 Delta-E= -0.000005769953 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97412682098 IErMin= 2 ErrMin= 2.60D-05 ErrMax= 2.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-07 BMatP= 6.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D+00 0.864D+00 Coeff: 0.136D+00 0.864D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=2.84D-04 DE=-5.77D-06 OVMax= 3.75D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.34D-06 CP: 1.00D+00 1.01D+00 E= -2856.97412570699 Delta-E= 0.000001113995 Rises=F Damp=F DIIS: error= 4.80D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97412682098 IErMin= 2 ErrMin= 2.60D-05 ErrMax= 4.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-06 BMatP= 8.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-02 0.630D+00 0.373D+00 Coeff: -0.359D-02 0.630D+00 0.373D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=2.08D-04 DE= 1.11D-06 OVMax= 2.80D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.73D-07 CP: 1.00D+00 1.01D+00 3.84D-01 E= -2856.97412741184 Delta-E= -0.000001704850 Rises=F Damp=F DIIS: error= 4.75D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97412741184 IErMin= 4 ErrMin= 4.75D-06 ErrMax= 4.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 8.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.522D-02 0.376D+00 0.234D+00 0.395D+00 Coeff: -0.522D-02 0.376D+00 0.234D+00 0.395D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=1.99D-05 DE=-1.70D-06 OVMax= 3.34D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.01D+00 3.93D-01 5.09D-01 E= -2856.97412743979 Delta-E= -0.000000027952 Rises=F Damp=F DIIS: error= 5.96D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97412743979 IErMin= 5 ErrMin= 5.96D-07 ErrMax= 5.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-10 BMatP= 3.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-02 0.132D+00 0.842D-01 0.188D+00 0.597D+00 Coeff: -0.220D-02 0.132D+00 0.842D-01 0.188D+00 0.597D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.27D-08 MaxDP=2.68D-06 DE=-2.80D-08 OVMax= 5.06D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.65D-08 CP: 1.00D+00 1.01D+00 3.92D-01 5.28D-01 8.25D-01 E= -2856.97412744009 Delta-E= -0.000000000296 Rises=F Damp=F DIIS: error= 1.90D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97412744009 IErMin= 6 ErrMin= 1.90D-07 ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 8.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-03 0.267D-01 0.176D-01 0.529D-01 0.301D+00 0.602D+00 Coeff: -0.542D-03 0.267D-01 0.176D-01 0.529D-01 0.301D+00 0.602D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=1.12D-06 DE=-2.96D-10 OVMax= 2.24D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 1.01D+00 3.93D-01 5.32D-01 8.67D-01 CP: 7.86D-01 E= -2856.97412744015 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97412744015 IErMin= 7 ErrMin= 1.13D-07 ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-11 BMatP= 1.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-04-0.238D-02-0.105D-02 0.599D-02 0.101D+00 0.369D+00 Coeff-Com: 0.528D+00 Coeff: -0.237D-04-0.238D-02-0.105D-02 0.599D-02 0.101D+00 0.369D+00 Coeff: 0.528D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.32D-09 MaxDP=6.23D-07 DE=-6.73D-11 OVMax= 1.26D-06 SCF Done: E(RB3LYP) = -2856.97412744 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0086 KE= 2.832499995303D+03 PE=-2.218392681496D+04 EE= 8.748419169875D+03 Leave Link 502 at Sat Mar 29 19:00:45 2014, MaxMem= 1048576000 cpu: 1440.4 (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 19:00:45 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 19:00:45 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 19:01:39 2014, MaxMem= 1048576000 cpu: 429.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.70392953D-01-6.63260605D-01 3.87765844D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000496058 -0.000758306 0.000855740 2 6 0.000118099 -0.000844848 -0.000424939 3 6 -0.000130965 0.000294956 0.000240344 4 6 -0.000020396 0.000129110 0.000144749 5 6 0.000089500 0.000044536 -0.000052691 6 1 -0.000249992 -0.000142642 0.000123088 7 1 0.000151971 0.000151057 -0.000082689 8 1 -0.000024895 -0.000123272 -0.000131954 9 1 0.000153001 0.000222544 0.000023405 10 8 -0.000333152 0.000903914 -0.000002806 11 8 -0.001023581 0.000803149 -0.000244397 12 8 0.000266292 -0.000007678 -0.000104510 13 1 -0.000119367 -0.000101305 0.000051735 14 8 0.000159191 -0.000054699 0.000196803 15 1 -0.000097829 -0.000024392 -0.000095916 16 6 0.001601179 0.001273063 -0.000410067 17 8 -0.001397238 -0.000924899 -0.000250570 18 8 -0.000071916 -0.000532402 0.000451397 19 6 0.000076411 0.000136031 0.000150510 20 1 -0.000082168 -0.000010622 -0.000319684 21 1 -0.000067560 0.000353959 -0.000177765 22 1 0.000116552 0.000095822 -0.000017825 23 6 0.000422077 -0.001186252 0.000364117 24 6 0.002367518 -0.000948256 0.002459134 25 6 -0.001166691 -0.000030111 -0.000715255 26 6 -0.000098521 -0.000751957 -0.000437415 27 6 0.000257334 -0.000367148 0.000462885 28 1 -0.000383388 0.000138986 -0.000259046 29 1 0.000320140 -0.000091194 0.000126187 30 1 -0.000049615 0.000057604 -0.000345671 31 1 0.000030595 0.000142683 0.000123722 32 1 0.000122898 -0.000029190 -0.000267101 33 8 -0.001038718 0.000405156 -0.001248527 34 8 -0.000450346 0.000076493 -0.001113000 35 8 -0.000737241 0.000106719 0.000227523 36 1 0.000402664 -0.000293911 0.000028591 37 8 -0.000502780 0.000468241 0.000025268 38 1 -0.000126922 -0.000275148 -0.000034537 39 6 0.000736184 0.000321326 0.000340521 40 8 -0.000313523 -0.000051356 0.000015381 41 8 -0.000213522 -0.000214975 -0.000170822 42 6 -0.000004778 -0.000060725 -0.000085318 43 1 -0.000003047 0.000073153 -0.000044563 44 1 0.000064759 -0.000012672 0.000033151 45 1 -0.000052223 0.000010631 0.000047047 46 6 0.000213662 0.000918548 -0.001741821 47 6 0.001732133 -0.000042646 0.000417552 48 6 0.000784054 -0.000063377 -0.002197121 49 6 0.000442281 0.000672887 -0.000538858 50 6 -0.001455551 -0.000338879 0.001517394 51 1 -0.000644950 0.000032679 0.000029397 52 1 -0.000249422 0.000098020 0.000124595 53 1 0.000439859 -0.000474625 0.000722255 54 1 0.000090082 -0.000108432 -0.000298403 55 1 0.000231009 0.000414011 -0.000033212 56 8 -0.000742812 0.000012532 0.001202428 57 8 -0.000023195 -0.000595535 0.000755319 58 8 -0.001537332 -0.000040017 0.001165935 59 1 0.000314401 0.000101908 0.000173860 60 8 -0.002197808 0.000560760 -0.001324150 61 1 0.001909297 -0.000288492 0.000662748 62 6 0.001070791 0.000730072 0.001955308 63 8 0.000019653 -0.001932034 -0.001390451 64 8 -0.000051203 0.000051184 -0.000107364 65 6 -0.001739474 0.002364853 -0.000873194 66 1 0.001014944 -0.000400040 0.000288771 67 1 0.001180136 0.000070026 0.000529280 68 1 0.000149690 -0.000091942 -0.000029145 69 6 -0.000058018 0.000961948 -0.000284165 70 6 -0.001279653 -0.001304925 0.001324615 71 6 0.002055470 0.000804584 0.000086140 72 6 0.000611439 0.000466550 0.000165884 73 6 -0.001168311 0.000884307 -0.000288810 74 1 0.000079754 -0.000262965 -0.000562135 75 1 -0.000360883 0.000414216 -0.000300088 76 1 -0.000036675 0.000174900 0.000040056 77 1 0.000125684 0.000111766 -0.000025257 78 1 0.000215448 0.000109099 -0.000100883 79 8 -0.000094920 -0.000195481 -0.000100163 80 8 0.000581226 0.001453778 0.000719869 81 1 0.000638096 -0.000849109 -0.001126050 82 8 -0.000473785 -0.002100867 -0.002623729 83 1 -0.001580371 0.000304399 0.001551809 84 8 -0.000307627 -0.000516136 0.000432371 85 1 -0.000022467 0.000091170 0.000054293 86 6 0.002726702 -0.002189181 0.000555373 87 8 -0.000861420 0.000853485 0.000495425 88 8 -0.000984813 0.000743526 -0.000299857 89 1 0.000052828 0.000022306 -0.000180054 ------------------------------------------------------------------- Cartesian Forces: Max 0.002726702 RMS 0.000756586 Leave Link 716 at Sat Mar 29 19:01:39 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004636684 RMS 0.000648651 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 = .64865D-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= -4.05D-04 DEPred=-5.12D-04 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 4.80D-01 DXNew= 1.7878D+00 1.4410D+00 Trust test= 7.91D-01 RLast= 4.80D-01 DXMaxT set to 1.44D+00 ITU= 1 0 1 0 1 1 0 0 0 -1 1 1 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00091 0.00320 0.00328 0.00456 0.00501 Eigenvalues --- 0.00535 0.00544 0.00575 0.00598 0.00638 Eigenvalues --- 0.00687 0.00740 0.01002 0.01109 0.01142 Eigenvalues --- 0.01246 0.01276 0.01288 0.01325 0.01357 Eigenvalues --- 0.01380 0.01404 0.01416 0.01455 0.01498 Eigenvalues --- 0.01519 0.01544 0.01574 0.01577 0.01591 Eigenvalues --- 0.01662 0.01745 0.01804 0.01915 0.02044 Eigenvalues --- 0.02173 0.02203 0.02235 0.02300 0.02472 Eigenvalues --- 0.02730 0.02897 0.03022 0.03163 0.03337 Eigenvalues --- 0.03647 0.03725 0.03927 0.04236 0.04289 Eigenvalues --- 0.04378 0.04415 0.04487 0.04591 0.04627 Eigenvalues --- 0.04639 0.04833 0.04884 0.04891 0.04936 Eigenvalues --- 0.05000 0.05038 0.05094 0.05231 0.05368 Eigenvalues --- 0.05436 0.05483 0.05598 0.05701 0.05734 Eigenvalues --- 0.05843 0.05954 0.06059 0.06176 0.06316 Eigenvalues --- 0.06438 0.06513 0.06601 0.06680 0.06758 Eigenvalues --- 0.06860 0.06941 0.07026 0.07118 0.07183 Eigenvalues --- 0.07246 0.07419 0.07523 0.07585 0.07752 Eigenvalues --- 0.08015 0.08316 0.08683 0.09014 0.09414 Eigenvalues --- 0.09427 0.09602 0.09729 0.10162 0.10242 Eigenvalues --- 0.10286 0.10697 0.10709 0.10735 0.10869 Eigenvalues --- 0.11517 0.11657 0.11778 0.12223 0.12710 Eigenvalues --- 0.13444 0.14911 0.15162 0.15361 0.15703 Eigenvalues --- 0.15819 0.15881 0.15956 0.15974 0.15985 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16008 0.16026 0.16029 0.16118 Eigenvalues --- 0.16170 0.16250 0.16311 0.16550 0.16756 Eigenvalues --- 0.16841 0.17058 0.17622 0.17655 0.18633 Eigenvalues --- 0.18802 0.19422 0.19506 0.19721 0.19927 Eigenvalues --- 0.20191 0.20245 0.20370 0.20726 0.21360 Eigenvalues --- 0.22114 0.22676 0.23532 0.23865 0.24256 Eigenvalues --- 0.24727 0.24958 0.24998 0.25013 0.25068 Eigenvalues --- 0.25146 0.25316 0.25489 0.25645 0.25714 Eigenvalues --- 0.26058 0.26139 0.26518 0.27012 0.27279 Eigenvalues --- 0.27334 0.27549 0.27722 0.27829 0.28029 Eigenvalues --- 0.28132 0.28359 0.28600 0.29226 0.30175 Eigenvalues --- 0.30394 0.30514 0.30602 0.30678 0.30694 Eigenvalues --- 0.30761 0.30788 0.30825 0.30877 0.30885 Eigenvalues --- 0.30993 0.31033 0.31105 0.31139 0.31149 Eigenvalues --- 0.31178 0.31382 0.31490 0.31573 0.31603 Eigenvalues --- 0.31740 0.31783 0.31858 0.31891 0.31913 Eigenvalues --- 0.31938 0.31946 0.32331 0.32398 0.32960 Eigenvalues --- 0.33391 0.33553 0.35305 0.36544 0.37589 Eigenvalues --- 0.38131 0.38811 0.39429 0.40188 0.40553 Eigenvalues --- 0.40783 0.40926 0.41084 0.41361 0.41891 Eigenvalues --- 0.42192 0.42286 0.42672 0.42778 0.42958 Eigenvalues --- 0.43449 0.43782 0.44124 0.44203 0.44421 Eigenvalues --- 0.44619 0.44717 0.45742 0.46363 0.46837 Eigenvalues --- 0.50498 0.51958 0.52442 0.52754 0.53075 Eigenvalues --- 0.53231 0.53275 0.53430 0.53627 0.53886 Eigenvalues --- 0.53958 0.53995 0.54054 0.54282 0.54383 Eigenvalues --- 0.54411 0.76173 0.89554 0.89762 0.90237 Eigenvalues --- 0.91397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.19890629D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.25D-04 SmlDif= 1.00D-05 RMS Error= 0.1646955116D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.61785 -0.10137 0.24464 -0.12276 0.36165 Iteration 1 RMS(Cart)= 0.04953799 RMS(Int)= 0.00057862 Iteration 2 RMS(Cart)= 0.00097201 RMS(Int)= 0.00003020 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00003020 ITry= 1 IFail=0 DXMaxC= 2.92D-01 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53839 0.00014 -0.00039 0.00034 -0.00005 2.53834 R2 2.59065 -0.00052 0.00044 -0.00085 -0.00041 2.59024 R3 2.85446 -0.00041 -0.00116 0.00012 -0.00105 2.85342 R4 2.89261 -0.00034 -0.00176 0.00032 -0.00143 2.89118 R5 2.07082 -0.00024 -0.00060 0.00007 -0.00052 2.07029 R6 2.76733 0.00040 0.00332 -0.00252 0.00080 2.76813 R7 2.61126 -0.00061 -0.00137 0.00025 -0.00112 2.61014 R8 2.90808 -0.00041 -0.00016 -0.00085 -0.00101 2.90708 R9 2.06469 -0.00010 -0.00030 -0.00011 -0.00042 2.06427 R10 2.67036 -0.00007 -0.00040 0.00030 -0.00010 2.67026 R11 2.84586 -0.00020 -0.00105 0.00059 -0.00046 2.84540 R12 2.07747 0.00005 -0.00008 0.00027 0.00018 2.07765 R13 2.70854 0.00006 0.00057 -0.00055 0.00003 2.70857 R14 2.05036 -0.00002 -0.00012 -0.00004 -0.00015 2.05020 R15 2.71384 0.00073 0.00300 -0.00004 0.00296 2.71680 R16 1.83527 0.00002 0.00000 0.00002 0.00002 1.83529 R17 1.83320 0.00005 0.00009 0.00001 0.00010 1.83330 R18 2.54522 -0.00118 -0.00186 -0.00113 -0.00299 2.54223 R19 2.28681 -0.00023 -0.00019 0.00014 -0.00006 2.28676 R20 2.72574 -0.00047 -0.00125 -0.00042 -0.00167 2.72407 R21 2.06193 -0.00001 -0.00018 0.00011 -0.00006 2.06187 R22 2.06446 -0.00026 -0.00086 0.00004 -0.00082 2.06364 R23 2.06725 -0.00010 -0.00009 -0.00023 -0.00032 2.06694 R24 2.89290 0.00018 0.00083 -0.00048 0.00035 2.89324 R25 2.08426 -0.00047 -0.00168 0.00042 -0.00125 2.08301 R26 2.69185 0.00064 0.00307 -0.00099 0.00208 2.69393 R27 2.88818 -0.00022 -0.00137 0.00021 -0.00117 2.88701 R28 2.91645 0.00051 -0.00134 0.00079 -0.00055 2.91590 R29 2.06305 0.00022 0.00118 -0.00018 0.00100 2.06405 R30 2.65119 0.00153 0.00148 0.00133 0.00281 2.65400 R31 2.71075 -0.00066 -0.00397 0.00005 -0.00392 2.70683 R32 2.91716 0.00018 0.00030 0.00043 0.00073 2.91789 R33 2.06805 -0.00033 -0.00086 -0.00034 -0.00119 2.06686 R34 2.67219 -0.00018 0.00099 0.00079 0.00178 2.67398 R35 2.90890 -0.00093 -0.00142 0.00204 0.00062 2.90952 R36 2.07517 -0.00026 -0.00057 -0.00069 -0.00126 2.07391 R37 2.66494 0.00047 0.00068 0.00067 0.00135 2.66629 R38 2.06860 -0.00004 -0.00029 0.00014 -0.00016 2.06845 R39 2.72566 -0.00024 -0.00463 0.00113 -0.00350 2.72216 R40 1.83678 0.00047 0.00036 0.00033 0.00069 1.83748 R41 1.84110 0.00004 0.00015 -0.00021 -0.00005 1.84104 R42 2.52342 -0.00013 0.00001 0.00004 0.00005 2.52346 R43 2.29372 0.00023 0.00025 -0.00006 0.00019 2.29391 R44 2.72456 0.00002 -0.00021 0.00019 -0.00002 2.72453 R45 2.06535 -0.00009 -0.00029 0.00006 -0.00023 2.06512 R46 2.06486 -0.00007 -0.00032 0.00010 -0.00023 2.06464 R47 2.05911 -0.00007 -0.00031 0.00012 -0.00019 2.05892 R48 2.90728 0.00269 0.00187 -0.00152 0.00036 2.90764 R49 2.07292 -0.00046 -0.00142 -0.00007 -0.00149 2.07143 R50 2.69270 0.00145 0.00242 0.00197 0.00439 2.69710 R51 2.87603 0.00036 -0.00027 -0.00051 -0.00078 2.87525 R52 2.93281 0.00026 0.00160 0.00108 0.00267 2.93548 R53 2.06408 -0.00019 -0.00058 0.00003 -0.00055 2.06353 R54 2.69029 0.00067 0.00315 -0.00124 0.00191 2.69220 R55 2.66595 -0.00031 -0.00212 0.00042 -0.00169 2.66426 R56 2.89271 -0.00048 0.00210 -0.00065 0.00145 2.89415 R57 2.07479 -0.00007 -0.00010 -0.00023 -0.00033 2.07446 R58 2.67571 -0.00171 -0.00297 -0.00046 -0.00342 2.67229 R59 2.95738 -0.00041 -0.00149 0.00039 -0.00110 2.95628 R60 2.07520 -0.00040 -0.00257 0.00065 -0.00192 2.07329 R61 2.68713 -0.00054 0.00264 -0.00257 0.00007 2.68719 R62 2.06153 0.00027 0.00036 0.00033 0.00069 2.06222 R63 2.70092 -0.00043 0.00060 -0.00132 -0.00072 2.70020 R64 1.84043 0.00027 0.00022 0.00042 0.00064 1.84106 R65 1.84150 -0.00131 -0.00206 -0.00058 -0.00264 1.83886 R66 2.53397 -0.00121 -0.00131 -0.00163 -0.00294 2.53103 R67 2.29148 0.00013 -0.00031 0.00001 -0.00029 2.29119 R68 2.73228 0.00165 0.00263 0.00005 0.00268 2.73496 R69 2.06398 0.00001 -0.00038 0.00043 0.00005 2.06403 R70 2.06649 -0.00123 -0.00182 -0.00047 -0.00229 2.06421 R71 2.05954 -0.00002 -0.00035 0.00015 -0.00020 2.05934 R72 2.91919 0.00075 -0.00077 0.00141 0.00060 2.91979 R73 2.07189 -0.00021 -0.00041 -0.00013 -0.00054 2.07135 R74 2.70470 -0.00068 -0.00135 -0.00001 -0.00140 2.70330 R75 2.92268 -0.00023 -0.00041 -0.00028 -0.00070 2.92199 R76 2.91596 -0.00016 0.00602 -0.00550 0.00053 2.91649 R77 2.07146 -0.00010 -0.00081 0.00015 -0.00065 2.07081 R78 2.75584 -0.00032 -0.00241 0.00087 -0.00153 2.75431 R79 2.58946 0.00134 0.00228 0.00113 0.00341 2.59287 R80 2.91654 -0.00003 -0.00187 0.00141 -0.00044 2.91609 R81 2.07250 0.00060 -0.00099 0.00246 0.00147 2.07396 R82 2.70930 -0.00291 -0.00021 -0.00602 -0.00623 2.70307 R83 2.90736 -0.00047 0.00020 -0.00110 -0.00087 2.90649 R84 2.07059 -0.00002 -0.00037 0.00037 0.00000 2.07059 R85 2.67109 0.00038 -0.00136 0.00161 0.00025 2.67134 R86 2.07132 -0.00013 -0.00064 0.00021 -0.00043 2.07089 R87 1.85089 -0.00118 -0.00050 -0.00190 -0.00240 1.84849 R88 1.82636 0.00180 0.00106 0.00201 0.00307 1.82944 R89 1.84911 -0.00001 -0.00077 0.00065 -0.00012 1.84900 R90 2.53007 -0.00059 -0.00032 -0.00081 -0.00113 2.52894 R91 2.28843 0.00011 -0.00053 0.00047 -0.00006 2.28837 R92 1.86011 0.00000 -0.00046 0.00034 -0.00011 1.85999 A1 2.16281 -0.00006 -0.00171 0.00000 -0.00167 2.16114 A2 2.11080 -0.00018 -0.00077 -0.00076 -0.00155 2.10925 A3 2.00794 0.00024 0.00254 0.00084 0.00336 2.01130 A4 1.92137 0.00009 0.00116 0.00049 0.00166 1.92302 A5 1.91248 0.00002 -0.00289 0.00024 -0.00262 1.90986 A6 1.92300 0.00041 0.00158 -0.00071 0.00087 1.92387 A7 1.87698 0.00005 -0.00050 0.00155 0.00105 1.87803 A8 1.96236 -0.00012 0.00052 -0.00125 -0.00072 1.96163 A9 1.86587 -0.00048 -0.00011 -0.00026 -0.00039 1.86548 A10 1.89097 -0.00008 0.00085 -0.00066 0.00021 1.89118 A11 1.88713 0.00004 0.00019 -0.00017 0.00001 1.88714 A12 1.96591 -0.00003 -0.00070 0.00026 -0.00044 1.96546 A13 1.90563 -0.00009 -0.00324 0.00055 -0.00270 1.90293 A14 1.95079 0.00011 0.00070 0.00077 0.00147 1.95226 A15 1.86168 0.00004 0.00204 -0.00075 0.00130 1.86298 A16 1.91644 0.00006 0.00286 -0.00078 0.00211 1.91855 A17 1.87787 -0.00011 -0.00220 0.00080 -0.00141 1.87646 A18 1.86046 -0.00008 -0.00117 -0.00080 -0.00197 1.85849 A19 1.91296 0.00006 0.00081 -0.00037 0.00043 1.91338 A20 1.96751 -0.00004 -0.00132 0.00062 -0.00071 1.96680 A21 1.92593 0.00010 0.00094 0.00053 0.00147 1.92740 A22 2.12777 0.00006 0.00092 -0.00002 0.00094 2.12870 A23 2.05288 0.00014 0.00090 -0.00026 0.00063 2.05351 A24 2.10210 -0.00020 -0.00173 0.00027 -0.00148 2.10062 A25 2.02763 -0.00014 -0.00194 -0.00062 -0.00250 2.02514 A26 2.06391 -0.00141 -0.00284 -0.00003 -0.00288 2.06103 A27 1.88847 -0.00025 -0.00119 -0.00073 -0.00192 1.88655 A28 1.88708 0.00005 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0.95388 D102 3.07472 0.00013 -0.00775 -0.00310 -0.01085 3.06386 D103 3.11900 -0.00042 -0.00653 -0.00449 -0.01103 3.10797 D104 -1.10325 0.00000 -0.00269 -0.00332 -0.00601 -1.10926 D105 1.00875 0.00017 -0.00517 -0.00285 -0.00803 1.00072 D106 1.09664 -0.00046 -0.00827 -0.00231 -0.01058 1.08606 D107 -3.12561 -0.00003 -0.00442 -0.00114 -0.00557 -3.13117 D108 -1.01360 0.00013 -0.00691 -0.00067 -0.00759 -1.02119 D109 1.33160 0.00027 0.03086 -0.01890 0.01195 1.34356 D110 -0.83260 0.00012 0.02666 -0.02069 0.00597 -0.82664 D111 -2.88399 0.00011 0.02829 -0.02094 0.00735 -2.87664 D112 2.03197 0.00055 0.04623 -0.03965 0.00658 2.03855 D113 -2.15811 0.00072 0.04594 -0.03721 0.00875 -2.14936 D114 -0.06155 -0.00053 0.05092 -0.04331 0.00760 -0.05395 D115 3.10542 0.00013 -0.00003 -0.00068 -0.00070 3.10472 D116 0.02606 -0.00002 0.00025 0.00328 0.00352 0.02958 D117 -1.05997 0.00001 -0.00426 0.00338 -0.00088 -1.06085 D118 1.04808 0.00000 -0.00450 0.00341 -0.00109 1.04699 D119 3.13479 -0.00001 -0.00425 0.00316 -0.00109 3.13370 D120 -2.82723 -0.00088 0.00383 0.00864 0.01248 -2.81475 D121 1.39247 0.00007 -0.00200 0.00830 0.00629 1.39876 D122 -0.73598 0.00034 0.00201 0.01038 0.01239 -0.72359 D123 1.36320 -0.00079 0.00329 0.01051 0.01380 1.37700 D124 -0.70029 0.00016 -0.00255 0.01016 0.00761 -0.69268 D125 -2.82873 0.00042 0.00146 0.01224 0.01371 -2.81502 D126 -0.78860 -0.00102 0.00326 0.00920 0.01246 -0.77615 D127 -2.85209 -0.00007 -0.00258 0.00885 0.00627 -2.84582 D128 1.30265 0.00019 0.00143 0.01093 0.01237 1.31501 D129 1.25806 -0.00081 0.00685 0.00119 0.00803 1.26609 D130 -0.81695 0.00077 0.00860 0.00472 0.01332 -0.80363 D131 -2.90216 0.00349 0.00950 0.00530 0.01478 -2.88738 D132 2.05722 0.00167 -0.01148 0.03220 0.02073 2.07794 D133 -1.06866 0.00003 -0.01180 0.01398 0.00219 -1.06647 D134 -2.17514 0.00146 -0.01270 0.03119 0.01849 -2.15665 D135 0.98217 -0.00018 -0.01302 0.01297 -0.00005 0.98212 D136 -0.06207 0.00021 -0.01199 0.03077 0.01878 -0.04330 D137 3.09523 -0.00144 -0.01231 0.01255 0.00024 3.09547 D138 1.53419 0.00005 0.00099 0.01001 0.01101 1.54520 D139 -0.51523 0.00005 0.00219 0.00893 0.01112 -0.50411 D140 -2.64439 -0.00020 -0.00081 0.00921 0.00840 -2.63599 D141 -0.51599 0.00001 0.00452 0.01001 0.01454 -0.50144 D142 -2.56541 0.00001 0.00572 0.00893 0.01466 -2.55076 D143 1.58862 -0.00024 0.00272 0.00921 0.01193 1.60055 D144 -2.63217 -0.00010 0.00175 0.00996 0.01171 -2.62046 D145 1.60159 -0.00010 0.00295 0.00887 0.01182 1.61341 D146 -0.52756 -0.00035 -0.00006 0.00915 0.00909 -0.51847 D147 -0.59688 0.00050 -0.00559 -0.01132 -0.01692 -0.61380 D148 -2.70066 -0.00001 -0.00554 -0.01160 -0.01712 -2.71779 D149 1.50655 0.00014 -0.00506 -0.01243 -0.01749 1.48906 D150 -2.36025 -0.00042 -0.00628 0.00059 -0.00571 -2.36596 D151 -0.25020 0.00002 -0.00257 0.00049 -0.00208 -0.25227 D152 1.75959 0.00000 -0.00314 0.00108 -0.00204 1.75755 D153 0.98730 -0.00030 -0.00068 0.00104 0.00034 0.98764 D154 3.06941 0.00015 0.00328 -0.00089 0.00238 3.07179 D155 -1.13448 -0.00005 -0.00866 0.00128 -0.00736 -1.14184 D156 3.02381 -0.00026 0.00001 0.00115 0.00114 3.02495 D157 -1.17727 0.00019 0.00396 -0.00078 0.00318 -1.17409 D158 0.90202 -0.00001 -0.00798 0.00139 -0.00656 0.89546 D159 -1.16413 -0.00037 -0.00122 0.00213 0.00089 -1.16324 D160 0.91798 0.00008 0.00274 0.00019 0.00293 0.92091 D161 2.99727 -0.00011 -0.00920 0.00237 -0.00682 2.99045 D162 1.16545 -0.00027 -0.01745 0.00719 -0.01025 1.15520 D163 -2.99790 0.00015 -0.01541 0.00589 -0.00954 -3.00744 D164 -0.92853 -0.00028 -0.01965 0.00767 -0.01198 -0.94050 D165 -2.45198 -0.00202 0.00261 -0.01509 -0.01249 -2.46447 D166 -0.37767 0.00082 0.00226 -0.01015 -0.00789 -0.38555 D167 1.74411 -0.00013 -0.00352 -0.00968 -0.01320 1.73091 D168 1.74068 -0.00191 0.00501 -0.01506 -0.01005 1.73063 D169 -2.46819 0.00093 0.00467 -0.01013 -0.00544 -2.47364 D170 -0.34642 -0.00003 -0.00112 -0.00965 -0.01075 -0.35717 D171 -0.38372 -0.00160 0.01672 -0.01641 0.00030 -0.38342 D172 1.69059 0.00125 0.01638 -0.01147 0.00491 1.69550 D173 -2.47082 0.00029 0.01060 -0.01100 -0.00040 -2.47122 D174 2.41358 -0.00031 -0.13305 0.04088 -0.09221 2.32137 D175 0.29859 -0.00136 -0.14190 0.04124 -0.10065 0.19794 D176 -1.80478 -0.00106 -0.14043 0.04236 -0.09804 -1.90282 D177 2.69864 -0.00001 0.00686 -0.00877 -0.00193 2.69671 D178 -1.48435 0.00019 0.00653 -0.00880 -0.00225 -1.48660 D179 0.62627 0.00001 0.00599 -0.00593 0.00006 0.62633 D180 -3.05449 -0.00326 -0.02386 -0.01254 -0.03640 -3.09089 D181 0.07070 -0.00154 -0.02352 0.00647 -0.01705 0.05365 D182 -0.95317 -0.00082 -0.00590 -0.01787 -0.02377 -0.97694 D183 1.15067 0.00002 -0.00250 -0.01421 -0.01671 1.13395 D184 -3.05079 0.00015 -0.00261 -0.01418 -0.01680 -3.06759 D185 -2.60057 0.00002 -0.00457 0.01578 0.01121 -2.58936 D186 1.56409 0.00018 -0.00424 0.01379 0.00954 1.57363 D187 -0.52884 0.00017 -0.00354 0.01405 0.01050 -0.51834 D188 1.65345 -0.00016 -0.00514 0.01456 0.00940 1.66285 D189 -0.46508 0.00000 -0.00481 0.01257 0.00774 -0.45734 D190 -2.55801 -0.00002 -0.00411 0.01283 0.00870 -2.54931 D191 -0.53830 -0.00010 -0.00400 0.01594 0.01194 -0.52636 D192 -2.65683 0.00006 -0.00367 0.01395 0.01027 -2.64656 D193 1.53342 0.00005 -0.00297 0.01421 0.01124 1.54466 D194 -0.63610 -0.00002 0.00044 -0.00931 -0.00884 -0.64494 D195 -2.69562 -0.00028 -0.00027 -0.01113 -0.01140 -2.70702 D196 1.58008 0.00032 0.00097 -0.01044 -0.00947 1.57061 D197 2.45258 -0.00063 0.00305 -0.02246 -0.01942 2.43316 D198 -0.73519 0.00052 0.00054 0.01638 0.01690 -0.71829 D199 -1.75849 -0.00039 0.00516 -0.02207 -0.01691 -1.77540 D200 1.33692 0.00077 0.00265 0.01677 0.01942 1.35634 D201 0.22645 -0.00068 0.00557 -0.02336 -0.01777 0.20867 D202 -2.96133 0.00047 0.00306 0.01548 0.01855 -2.94278 D203 1.48122 0.00035 0.02811 0.00444 0.03252 1.51374 D204 -0.61987 0.00011 0.02887 0.00333 0.03213 -0.58774 D205 -2.68624 -0.00003 0.01803 0.01048 0.02852 -2.65772 D206 -0.58040 0.00019 0.01800 0.00897 0.02696 -0.55344 D207 -2.68148 -0.00005 0.01875 0.00786 0.02657 -2.65492 D208 1.53533 -0.00019 0.00791 0.01501 0.02295 1.55829 D209 -2.67874 0.00042 0.02474 0.00429 0.02903 -2.64971 D210 1.50336 0.00018 0.02550 0.00319 0.02864 1.53200 D211 -0.56301 0.00004 0.01466 0.01034 0.02503 -0.53798 D212 1.20392 -0.00008 -0.00706 -0.00196 -0.00900 1.19492 D213 -0.88191 -0.00005 -0.01774 0.00401 -0.01370 -0.89562 D214 -2.93869 0.00052 -0.01376 0.00687 -0.00690 -2.94558 D215 0.51015 0.00057 0.05793 -0.01261 0.04531 0.55546 D216 2.64710 0.00059 0.05951 -0.01479 0.04470 2.69180 D217 -1.58837 0.00016 0.06014 -0.01837 0.04181 -1.54656 D218 -0.47014 -0.00028 -0.01949 -0.00763 -0.02719 -0.49733 D219 1.56835 -0.00002 -0.01730 -0.00850 -0.02584 1.54250 D220 -2.70100 0.00009 -0.01368 -0.01095 -0.02470 -2.72571 D221 1.61906 -0.00011 -0.01894 -0.00586 -0.02480 1.59426 D222 -2.62564 0.00015 -0.01676 -0.00673 -0.02345 -2.64909 D223 -0.61180 0.00025 -0.01313 -0.00918 -0.02231 -0.63411 D224 -2.54091 -0.00065 -0.02839 -0.00461 -0.03304 -2.57395 D225 -0.50242 -0.00039 -0.02621 -0.00548 -0.03169 -0.53412 D226 1.51141 -0.00028 -0.02258 -0.00793 -0.03055 1.48086 D227 2.70295 0.00071 -0.31749 0.25925 -0.05838 2.64457 D228 -1.45092 0.00079 -0.31875 0.26128 -0.05735 -1.50827 D229 0.66184 0.00043 -0.32938 0.26420 -0.06516 0.59668 D230 -1.07263 -0.00019 0.01528 -0.00499 0.01031 -1.06232 D231 1.01418 0.00003 0.01458 -0.00453 0.01004 1.02422 D232 3.10375 -0.00007 0.01479 -0.00690 0.00791 3.11166 D233 -3.10113 -0.00013 0.01585 -0.00524 0.01059 -3.09054 D234 -1.01432 0.00009 0.01514 -0.00478 0.01033 -1.00399 D235 1.07525 -0.00001 0.01536 -0.00715 0.00820 1.08345 D236 1.14268 0.00011 0.01789 -0.00565 0.01221 1.15489 D237 -3.05370 0.00033 0.01719 -0.00519 0.01195 -3.04175 D238 -0.96412 0.00023 0.01740 -0.00756 0.00982 -0.95431 D239 1.12584 -0.00021 -0.02792 0.01237 -0.01550 1.11034 D240 -1.08624 0.00011 -0.02268 0.01046 -0.01227 -1.09851 D241 -3.13925 -0.00003 -0.02383 0.01057 -0.01328 3.13066 D242 -0.02928 0.00052 0.00133 0.01780 0.01915 -0.01013 D243 -3.12525 -0.00061 0.00385 -0.02055 -0.01672 3.14122 Item Value Threshold Converged? Maximum Force 0.004637 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.291577 0.001800 NO RMS Displacement 0.049337 0.001200 NO Predicted change in Energy=-6.040515D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:01:39 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 -7.399392 0.822642 0.787620 2 6 0 -5.566697 -0.034567 -0.513660 3 6 0 -6.357506 0.371422 -1.758861 4 6 0 -7.836880 0.016860 -1.530203 5 6 0 -8.279239 0.508542 -0.177514 6 1 0 -5.979361 -0.206704 -2.605051 7 1 0 -8.422191 0.517573 -2.314728 8 1 0 -9.333594 0.646210 0.037977 9 1 0 -5.730617 -1.094612 -0.290794 10 8 0 -6.039571 0.738371 0.637290 11 8 0 -4.229025 0.267900 -0.677761 12 8 0 -6.188337 1.734821 -2.089330 13 1 0 -6.439879 2.266008 -1.316163 14 8 0 -7.938877 -1.406779 -1.661509 15 1 0 -8.791337 -1.683974 -1.290499 16 6 0 -7.867638 1.377427 2.111609 17 8 0 -7.147014 1.134307 3.221294 18 8 0 -8.875876 2.043496 2.176013 19 6 0 -6.244743 0.016408 3.340367 20 1 0 -5.227937 0.320470 3.087106 21 1 0 -6.301621 -0.284743 4.388511 22 1 0 -6.559199 -0.819502 2.708925 23 6 0 -2.274462 -1.141980 -0.744363 24 6 0 -0.872434 0.777782 -0.918541 25 6 0 -1.729772 1.580994 0.081841 26 6 0 -2.533828 0.638999 1.003968 27 6 0 -3.274339 -0.411006 0.155639 28 1 0 -1.556818 -1.678490 -0.102362 29 1 0 -2.438222 2.180339 -0.497068 30 1 0 -1.831412 0.112433 1.662581 31 1 0 -3.783379 -1.131180 0.803963 32 1 0 -0.476159 1.428530 -1.701161 33 8 0 -1.579779 -0.230972 -1.592722 34 8 0 0.218895 0.247980 -0.156929 35 8 0 -0.925302 2.495919 0.801555 36 1 0 -0.205617 1.978626 1.201462 37 8 0 -3.406079 1.337142 1.865663 38 1 0 -4.179961 1.615270 1.343270 39 6 0 -2.960673 -2.203143 -1.602871 40 8 0 -2.234736 -2.532051 -2.674329 41 8 0 -4.010336 -2.727346 -1.291526 42 6 0 -2.795724 -3.564383 -3.509949 43 1 0 -2.909877 -4.491981 -2.943577 44 1 0 -3.771018 -3.253733 -3.892027 45 1 0 -2.084306 -3.693107 -4.325053 46 6 0 2.583540 0.571563 -0.588790 47 6 0 3.748446 -1.116930 0.589993 48 6 0 3.048617 -2.090342 -0.397796 49 6 0 1.555986 -1.758627 -0.484821 50 6 0 1.334610 -0.268746 -0.907416 51 1 0 3.319374 0.405264 -1.384058 52 1 0 3.152885 -3.101970 0.015495 53 1 0 1.091649 -2.406889 -1.238385 54 1 0 1.114902 -0.208590 -1.974655 55 1 0 3.709443 -1.511206 1.607552 56 8 0 3.116111 0.157260 0.668882 57 8 0 5.083046 -0.954931 0.165355 58 8 0 3.587692 -2.023056 -1.703396 59 1 0 4.501284 -2.356033 -1.643092 60 8 0 0.996441 -2.029222 0.794154 61 1 0 0.448909 -1.256122 1.016445 62 6 0 2.230347 2.051448 -0.603156 63 8 0 2.432435 2.669788 0.567618 64 8 0 1.809267 2.586123 -1.606568 65 6 0 2.041887 4.063040 0.598123 66 1 0 2.550572 4.617889 -0.193313 67 1 0 0.960018 4.138481 0.467533 68 1 0 2.342611 4.422188 1.582068 69 6 0 7.419738 -1.449708 0.483504 70 6 0 7.517660 0.797145 -0.392304 71 6 0 6.743090 1.426065 0.785152 72 6 0 6.309579 0.369583 1.823017 73 6 0 6.105263 -1.004317 1.162524 74 1 0 8.007118 -2.018952 1.213164 75 1 0 5.851239 1.922995 0.382464 76 1 0 7.137124 0.274845 2.534891 77 1 0 5.828296 -1.740330 1.925738 78 1 0 6.820403 0.453140 -1.164523 79 8 0 8.259639 -0.358580 0.095676 80 8 0 8.408155 1.669909 -0.964953 81 1 0 8.714411 2.250409 -0.239651 82 8 0 7.612809 2.388205 1.388424 83 1 0 7.067794 3.080802 1.789020 84 8 0 5.193059 0.795633 2.578108 85 1 0 4.432728 0.901564 1.971450 86 6 0 7.176977 -2.378334 -0.728769 87 8 0 7.982298 -2.116471 -1.765022 88 8 0 6.350938 -3.263665 -0.744948 89 1 0 8.549402 -1.359231 -1.493436 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1293886 0.0227483 0.0210728 Leave Link 202 at Sat Mar 29 19:01:39 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7742.3161758239 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 19:01:40 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 712 712 712 712 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:01:42 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 19:01:42 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_Geom9-213031/Gau-37574.chk" B after Tr= -0.011786 -0.002067 -0.000220 Rot= 0.999999 -0.000965 0.000046 -0.000277 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= -2856.87536384277 Leave Link 401 at Sat Mar 29 19:01:48 2014, MaxMem= 1048576000 cpu: 43.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= -2856.96418894291 DIIS: error= 1.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96418894291 IErMin= 1 ErrMin= 1.20D-03 ErrMax= 1.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-03 BMatP= 5.58D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.395 Goal= None Shift= 0.000 GapD= 1.395 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.61D-04 MaxDP=1.34D-02 OVMax= 1.12D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.61D-04 CP: 1.00D+00 E= -2856.97438976437 Delta-E= -0.010200821464 Rises=F Damp=F DIIS: error= 1.58D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97438976437 IErMin= 2 ErrMin= 1.58D-04 ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 5.58D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 Coeff-Com: -0.542D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.541D-01 0.105D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.07D-05 MaxDP=1.82D-03 DE=-1.02D-02 OVMax= 3.51D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.85D-05 CP: 1.00D+00 1.07D+00 E= -2856.97442090130 Delta-E= -0.000031136928 Rises=F Damp=F DIIS: error= 2.19D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97442090130 IErMin= 2 ErrMin= 1.58D-04 ErrMax= 2.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 1.10D-04 IDIUse=3 WtCom= 4.03D-01 WtEn= 5.97D-01 Coeff-Com: -0.459D-01 0.618D+00 0.428D+00 Coeff-En: 0.000D+00 0.416D+00 0.584D+00 Coeff: -0.185D-01 0.497D+00 0.521D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.05D-05 MaxDP=1.66D-03 DE=-3.11D-05 OVMax= 3.93D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 1.09D+00 4.04D-01 E= -2856.97451643644 Delta-E= -0.000095535139 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97451643644 IErMin= 4 ErrMin= 1.40D-04 ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-05 BMatP= 1.10D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: -0.180D-01 0.199D+00 0.346D+00 0.473D+00 Coeff-En: 0.000D+00 0.000D+00 0.246D+00 0.754D+00 Coeff: -0.180D-01 0.198D+00 0.346D+00 0.474D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.49D-06 MaxDP=7.80D-04 DE=-9.55D-05 OVMax= 1.79D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.97453706525 Delta-E= -0.000020628810 Rises=F Damp=F DIIS: error= 7.44D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97453706525 IErMin= 1 ErrMin= 7.44D-05 ErrMax= 7.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-06 BMatP= 9.41D-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=7.49D-06 MaxDP=7.80D-04 DE=-2.06D-05 OVMax= 8.46D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.00D+00 E= -2856.97453600756 Delta-E= 0.000001057682 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97453706525 IErMin= 1 ErrMin= 7.44D-05 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 9.41D-06 IDIUse=3 WtCom= 4.98D-01 WtEn= 5.02D-01 Coeff-Com: 0.542D+00 0.458D+00 Coeff-En: 0.539D+00 0.461D+00 Coeff: 0.540D+00 0.460D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.98D-06 MaxDP=5.38D-04 DE= 1.06D-06 OVMax= 8.83D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.90D-06 CP: 1.00D+00 9.62D-01 E= -2856.97454316679 Delta-E= -0.000007159226 Rises=F Damp=F DIIS: error= 5.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97454316679 IErMin= 3 ErrMin= 5.31D-05 ErrMax= 5.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-06 BMatP= 9.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-01 0.325D+00 0.652D+00 Coeff: 0.230D-01 0.325D+00 0.652D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=2.35D-04 DE=-7.16D-06 OVMax= 3.33D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 8.88D-07 CP: 1.00D+00 9.82D-01 6.76D-01 E= -2856.97454526684 Delta-E= -0.000002100052 Rises=F Damp=F DIIS: error= 8.35D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97454526684 IErMin= 4 ErrMin= 8.35D-06 ErrMax= 8.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-07 BMatP= 2.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-02 0.190D+00 0.416D+00 0.399D+00 Coeff: -0.530D-02 0.190D+00 0.416D+00 0.399D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.21D-07 MaxDP=4.40D-05 DE=-2.10D-06 OVMax= 5.61D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 9.83D-01 6.87D-01 4.45D-01 E= -2856.97454543911 Delta-E= -0.000000172266 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97454543911 IErMin= 5 ErrMin= 1.15D-06 ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-09 BMatP= 2.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-02 0.103D+00 0.226D+00 0.227D+00 0.447D+00 Coeff: -0.336D-02 0.103D+00 0.226D+00 0.227D+00 0.447D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.36D-08 MaxDP=9.30D-06 DE=-1.72D-07 OVMax= 1.60D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.08D-08 CP: 1.00D+00 9.83D-01 6.88D-01 4.44D-01 7.42D-01 E= -2856.97454544118 Delta-E= -0.000000002075 Rises=F Damp=F DIIS: error= 5.54D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97454544118 IErMin= 6 ErrMin= 5.54D-07 ErrMax= 5.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-10 BMatP= 2.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.956D-03 0.239D-01 0.531D-01 0.566D-01 0.267D+00 0.600D+00 Coeff: -0.956D-03 0.239D-01 0.531D-01 0.566D-01 0.267D+00 0.600D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=2.75D-06 DE=-2.08D-09 OVMax= 5.05D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.06D-08 CP: 1.00D+00 9.83D-01 6.88D-01 4.44D-01 8.09D-01 CP: 8.21D-01 E= -2856.97454544172 Delta-E= -0.000000000540 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97454544172 IErMin= 7 ErrMin= 1.79D-07 ErrMax= 1.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-11 BMatP= 3.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-04-0.251D-02-0.510D-02-0.334D-02 0.813D-01 0.342D+00 Coeff-Com: 0.587D+00 Coeff: -0.141D-04-0.251D-02-0.510D-02-0.334D-02 0.813D-01 0.342D+00 Coeff: 0.587D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=9.27D-07 DE=-5.40D-10 OVMax= 1.63D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.06D-09 CP: 1.00D+00 9.83D-01 6.88D-01 4.47D-01 8.28D-01 CP: 8.66D-01 7.35D-01 E= -2856.97454544146 Delta-E= 0.000000000267 Rises=F Damp=F DIIS: error= 4.37D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.97454544172 IErMin= 8 ErrMin= 4.37D-08 ErrMax= 4.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-12 BMatP= 5.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.895D-04-0.393D-02-0.848D-02-0.787D-02 0.168D-01 0.126D+00 Coeff-Com: 0.324D+00 0.553D+00 Coeff: 0.895D-04-0.393D-02-0.848D-02-0.787D-02 0.168D-01 0.126D+00 Coeff: 0.324D+00 0.553D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.47D-09 MaxDP=2.89D-07 DE= 2.67D-10 OVMax= 5.99D-07 SCF Done: E(RB3LYP) = -2856.97454544 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0086 KE= 2.832516035444D+03 PE=-2.217653598342D+04 EE= 8.744729226706D+03 Leave Link 502 at Sat Mar 29 19:04:58 2014, MaxMem= 1048576000 cpu: 1514.0 (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 19:04:58 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 19:04:58 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 19:05:53 2014, MaxMem= 1048576000 cpu: 431.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.30719568D-01-6.35977548D-01 3.76839739D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000588114 0.000318194 0.000199668 2 6 -0.000095630 -0.000379456 -0.000095772 3 6 0.000082104 0.000014843 -0.000089625 4 6 0.000037741 0.000047815 0.000195290 5 6 -0.000106353 0.000027425 -0.000085775 6 1 -0.000107839 -0.000068077 -0.000093424 7 1 0.000000982 0.000021489 -0.000054052 8 1 -0.000053902 -0.000059582 -0.000034422 9 1 -0.000095110 0.000168946 0.000012539 10 8 0.000052400 0.000821751 -0.000164707 11 8 0.000444131 0.000816301 0.000277378 12 8 0.000071176 0.000000693 0.000042838 13 1 -0.000018637 0.000019971 0.000029902 14 8 -0.000086495 -0.000015186 0.000105230 15 1 -0.000051777 -0.000008172 -0.000055476 16 6 -0.000619038 -0.001568215 -0.000156428 17 8 -0.000395773 -0.000083873 0.000171632 18 8 0.000242783 0.000869701 -0.000137449 19 6 0.000419400 0.000292557 0.000322173 20 1 0.000014000 -0.000311945 0.000129148 21 1 0.000081494 0.000118128 -0.000002767 22 1 -0.000037827 -0.000100203 0.000149979 23 6 0.000030889 -0.000294514 0.000264297 24 6 0.001381023 0.000483298 0.000389028 25 6 -0.000345790 -0.000393657 -0.000166316 26 6 -0.000227643 -0.000217654 -0.000520116 27 6 -0.000187524 -0.000189535 0.000111842 28 1 0.000256924 0.000064085 -0.000215237 29 1 0.000065228 0.000059837 -0.000156064 30 1 0.000083075 -0.000346135 0.000008162 31 1 0.000045751 0.000095188 0.000160359 32 1 -0.000256786 0.000059137 -0.000062635 33 8 -0.000173834 -0.000045900 -0.000059158 34 8 -0.000637449 -0.000424090 -0.000197208 35 8 -0.000380504 -0.000059056 0.000310783 36 1 -0.000013939 -0.000004289 -0.000225724 37 8 -0.000314472 0.000363457 -0.000107449 38 1 -0.000016309 -0.000312137 -0.000219519 39 6 0.000959099 -0.000490606 0.000424738 40 8 -0.000159550 0.000232991 -0.000139542 41 8 -0.000333038 -0.000077394 -0.000108916 42 6 0.000000141 0.000023664 -0.000018563 43 1 -0.000002023 0.000018151 0.000019004 44 1 -0.000010918 -0.000011633 -0.000011193 45 1 0.000014975 0.000027141 0.000003672 46 6 -0.000440286 -0.000280780 -0.000214801 47 6 0.000487108 -0.000043115 -0.000239645 48 6 0.000206954 0.000336525 -0.001076788 49 6 -0.000181203 0.000507947 -0.000219763 50 6 -0.000808030 -0.000571892 0.000276703 51 1 0.000122228 0.000099175 0.000032081 52 1 -0.000192481 -0.000134375 0.000104346 53 1 0.000287035 -0.000278115 0.000117810 54 1 0.000083751 -0.000077865 -0.000074803 55 1 0.000064366 0.000147188 0.000113022 56 8 0.000180635 0.000435375 0.000626307 57 8 -0.000168318 0.000570717 0.000791656 58 8 -0.000679751 0.000032406 0.000571053 59 1 0.000345149 -0.000005706 -0.000107757 60 8 -0.000953475 0.000114586 -0.000074757 61 1 0.000512104 -0.000095822 0.000030502 62 6 0.002143394 0.000243798 0.000280825 63 8 -0.000287059 -0.000550129 -0.000116571 64 8 -0.000532313 0.000119263 -0.000140500 65 6 -0.000432783 0.000773744 -0.000181212 66 1 0.000108637 -0.000096132 0.000069820 67 1 0.000294249 0.000014754 -0.000016334 68 1 -0.000012384 0.000003703 0.000093025 69 6 0.000739050 -0.000325245 0.000081954 70 6 0.000184256 -0.000152261 0.000526777 71 6 0.000178309 0.000695703 0.000995347 72 6 0.000081065 -0.000613418 -0.000411818 73 6 -0.000821605 0.000045239 -0.000190418 74 1 0.000097660 0.000014334 -0.000044425 75 1 0.000128003 -0.000178585 -0.000589018 76 1 -0.000058575 0.000121657 -0.000137970 77 1 -0.000092263 0.000034423 0.000118868 78 1 0.000103501 0.000022458 -0.000119573 79 8 -0.000122978 0.000181699 0.000364307 80 8 -0.000057093 0.000035254 0.000222634 81 1 -0.000360018 -0.000019197 -0.000521975 82 8 -0.000357436 0.000509297 -0.001348091 83 1 0.000267829 -0.000650306 0.001126882 84 8 -0.000388387 0.000254957 -0.000202662 85 1 0.000033880 -0.000200438 -0.000091797 86 6 -0.000405548 0.001055075 -0.000747371 87 8 -0.000114877 -0.000594275 0.000122004 88 8 0.000506888 -0.000807994 -0.000018216 89 1 0.000167544 -0.000197082 0.000070221 ------------------------------------------------------------------- Cartesian Forces: Max 0.002143394 RMS 0.000384824 Leave Link 716 at Sat Mar 29 19:05:53 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 0.002076232 RMS 0.000369829 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 = .36983D-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 21 DE= -4.18D-04 DEPred=-6.04D-04 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 2.4235D+00 9.0073D-01 Trust test= 6.92D-01 RLast= 3.00D-01 DXMaxT set to 1.44D+00 ITU= 1 1 0 1 0 1 1 0 0 0 -1 1 1 1 1 0 -1 0 0 1 ITU= 0 Eigenvalues --- 0.00076 0.00299 0.00337 0.00464 0.00505 Eigenvalues --- 0.00535 0.00545 0.00574 0.00597 0.00630 Eigenvalues --- 0.00643 0.00691 0.01010 0.01067 0.01128 Eigenvalues --- 0.01253 0.01275 0.01281 0.01326 0.01348 Eigenvalues --- 0.01379 0.01412 0.01446 0.01474 0.01517 Eigenvalues --- 0.01541 0.01554 0.01573 0.01575 0.01628 Eigenvalues --- 0.01662 0.01782 0.01886 0.01912 0.02026 Eigenvalues --- 0.02172 0.02206 0.02233 0.02313 0.02543 Eigenvalues --- 0.02792 0.02916 0.03023 0.03191 0.03337 Eigenvalues --- 0.03645 0.03732 0.04020 0.04241 0.04338 Eigenvalues --- 0.04388 0.04480 0.04519 0.04600 0.04633 Eigenvalues --- 0.04645 0.04829 0.04879 0.04891 0.04928 Eigenvalues --- 0.05001 0.05037 0.05089 0.05223 0.05371 Eigenvalues --- 0.05436 0.05507 0.05625 0.05718 0.05781 Eigenvalues --- 0.05841 0.05944 0.06047 0.06175 0.06395 Eigenvalues --- 0.06427 0.06608 0.06617 0.06677 0.06758 Eigenvalues --- 0.06853 0.06945 0.07045 0.07129 0.07179 Eigenvalues --- 0.07333 0.07412 0.07519 0.07729 0.07907 Eigenvalues --- 0.08213 0.08460 0.08618 0.09156 0.09431 Eigenvalues --- 0.09548 0.09609 0.09732 0.10186 0.10242 Eigenvalues --- 0.10295 0.10696 0.10732 0.10748 0.10884 Eigenvalues --- 0.11648 0.11770 0.11845 0.12301 0.12687 Eigenvalues --- 0.13613 0.14914 0.15167 0.15365 0.15721 Eigenvalues --- 0.15843 0.15886 0.15957 0.15979 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16017 0.16028 0.16090 0.16138 Eigenvalues --- 0.16168 0.16274 0.16389 0.16696 0.16788 Eigenvalues --- 0.16877 0.17068 0.17638 0.17654 0.18502 Eigenvalues --- 0.18777 0.19460 0.19509 0.19750 0.19924 Eigenvalues --- 0.20173 0.20396 0.20658 0.20724 0.21455 Eigenvalues --- 0.22158 0.22793 0.23510 0.23834 0.24356 Eigenvalues --- 0.24650 0.24963 0.25006 0.25020 0.25132 Eigenvalues --- 0.25184 0.25313 0.25470 0.25605 0.25772 Eigenvalues --- 0.26033 0.26281 0.26585 0.27024 0.27284 Eigenvalues --- 0.27339 0.27565 0.27715 0.27885 0.28044 Eigenvalues --- 0.28151 0.28436 0.28635 0.29406 0.30190 Eigenvalues --- 0.30413 0.30515 0.30616 0.30673 0.30707 Eigenvalues --- 0.30761 0.30824 0.30852 0.30878 0.30882 Eigenvalues --- 0.31003 0.31052 0.31105 0.31133 0.31147 Eigenvalues --- 0.31180 0.31385 0.31511 0.31600 0.31653 Eigenvalues --- 0.31754 0.31789 0.31867 0.31890 0.31923 Eigenvalues --- 0.31939 0.31946 0.32232 0.32582 0.33377 Eigenvalues --- 0.33541 0.33967 0.35532 0.36931 0.37631 Eigenvalues --- 0.38136 0.38522 0.39042 0.40149 0.40338 Eigenvalues --- 0.40783 0.40918 0.41322 0.41350 0.41862 Eigenvalues --- 0.42267 0.42418 0.42673 0.42802 0.43031 Eigenvalues --- 0.43283 0.43694 0.44145 0.44217 0.44613 Eigenvalues --- 0.44711 0.44882 0.45943 0.46763 0.47894 Eigenvalues --- 0.48959 0.51996 0.52483 0.52764 0.53074 Eigenvalues --- 0.53203 0.53253 0.53427 0.53625 0.53846 Eigenvalues --- 0.53971 0.54040 0.54093 0.54250 0.54393 Eigenvalues --- 0.54500 0.78152 0.89554 0.89789 0.90257 Eigenvalues --- 0.91849 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.86907170D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.54D-04 SmlDif= 1.00D-05 RMS Error= 0.1795650615D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.65975 0.48941 -0.64052 0.53067 -0.03931 Iteration 1 RMS(Cart)= 0.03342958 RMS(Int)= 0.00714991 Iteration 2 RMS(Cart)= 0.00709744 RMS(Int)= 0.00032893 Iteration 3 RMS(Cart)= 0.00033273 RMS(Int)= 0.00001510 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001510 ITry= 1 IFail=0 DXMaxC= 2.24D-01 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53834 0.00024 -0.00022 0.00038 0.00016 2.53850 R2 2.59024 0.00005 0.00017 -0.00134 -0.00117 2.58908 R3 2.85342 0.00022 -0.00065 0.00026 -0.00039 2.85302 R4 2.89118 -0.00003 -0.00065 0.00010 -0.00056 2.89062 R5 2.07029 -0.00015 -0.00022 -0.00010 -0.00032 2.06997 R6 2.76813 0.00052 0.00152 -0.00213 -0.00061 2.76752 R7 2.61014 0.00010 -0.00014 0.00038 0.00024 2.61037 R8 2.90708 -0.00004 -0.00009 -0.00108 -0.00118 2.90590 R9 2.06427 0.00007 -0.00016 0.00003 -0.00013 2.06414 R10 2.67026 0.00001 -0.00027 0.00016 -0.00011 2.67014 R11 2.84540 -0.00011 -0.00054 0.00035 -0.00020 2.84521 R12 2.07765 0.00005 -0.00015 0.00058 0.00043 2.07809 R13 2.70857 0.00003 0.00034 -0.00059 -0.00025 2.70832 R14 2.05020 0.00004 -0.00006 0.00003 -0.00003 2.05018 R15 2.71680 -0.00020 0.00146 0.00002 0.00148 2.71828 R16 1.83529 0.00004 -0.00004 0.00007 0.00004 1.83533 R17 1.83330 0.00003 0.00002 0.00005 0.00007 1.83337 R18 2.54223 0.00070 -0.00103 -0.00059 -0.00162 2.54061 R19 2.28676 0.00027 -0.00031 0.00040 0.00009 2.28684 R20 2.72407 0.00036 -0.00059 0.00001 -0.00057 2.72350 R21 2.06187 -0.00010 0.00001 0.00016 0.00018 2.06205 R22 2.06364 -0.00004 -0.00032 0.00011 -0.00022 2.06342 R23 2.06694 0.00000 0.00008 -0.00055 -0.00046 2.06648 R24 2.89324 0.00051 0.00019 0.00091 0.00110 2.89435 R25 2.08301 0.00001 -0.00068 0.00043 -0.00025 2.08276 R26 2.69393 0.00020 0.00106 -0.00095 0.00011 2.69403 R27 2.88701 -0.00011 -0.00009 0.00000 -0.00010 2.88691 R28 2.91590 -0.00007 -0.00043 0.00054 0.00012 2.91602 R29 2.06405 -0.00001 0.00037 0.00021 0.00057 2.06462 R30 2.65400 0.00015 0.00000 0.00209 0.00209 2.65609 R31 2.70683 -0.00081 -0.00079 -0.00078 -0.00157 2.70526 R32 2.91789 -0.00015 0.00015 0.00031 0.00046 2.91834 R33 2.06686 0.00007 -0.00026 -0.00030 -0.00056 2.06629 R34 2.67398 -0.00022 0.00014 0.00105 0.00118 2.67516 R35 2.90952 -0.00132 -0.00001 0.00038 0.00037 2.90989 R36 2.07391 0.00022 -0.00013 -0.00058 -0.00070 2.07321 R37 2.66629 0.00003 -0.00020 0.00081 0.00061 2.66690 R38 2.06845 0.00001 -0.00008 0.00028 0.00019 2.06864 R39 2.72216 -0.00021 -0.00131 0.00115 -0.00017 2.72199 R40 1.83748 -0.00010 0.00009 0.00050 0.00059 1.83806 R41 1.84104 0.00004 0.00012 -0.00021 -0.00009 1.84095 R42 2.52346 -0.00004 -0.00017 -0.00004 -0.00021 2.52325 R43 2.29391 0.00029 -0.00002 0.00016 0.00013 2.29405 R44 2.72453 -0.00004 -0.00003 0.00020 0.00018 2.72471 R45 2.06512 -0.00001 -0.00013 0.00009 -0.00005 2.06508 R46 2.06464 0.00001 -0.00015 0.00017 0.00002 2.06466 R47 2.05892 0.00000 -0.00015 0.00019 0.00004 2.05896 R48 2.90764 0.00126 0.00034 -0.00077 -0.00042 2.90722 R49 2.07143 0.00004 -0.00036 -0.00020 -0.00056 2.07088 R50 2.69710 0.00008 -0.00049 0.00235 0.00185 2.69895 R51 2.87525 0.00020 0.00016 -0.00084 -0.00068 2.87457 R52 2.93548 0.00021 0.00067 0.00225 0.00292 2.93840 R53 2.06353 0.00005 -0.00042 0.00012 -0.00031 2.06322 R54 2.69220 -0.00004 0.00095 -0.00095 0.00000 2.69220 R55 2.66426 -0.00045 -0.00031 0.00008 -0.00024 2.66402 R56 2.89415 -0.00014 0.00042 -0.00111 -0.00069 2.89346 R57 2.07446 0.00014 -0.00002 0.00009 0.00007 2.07453 R58 2.67229 -0.00055 -0.00108 -0.00177 -0.00285 2.66944 R59 2.95628 -0.00053 -0.00081 -0.00095 -0.00176 2.95452 R60 2.07329 -0.00004 -0.00068 0.00098 0.00030 2.07359 R61 2.68719 0.00013 0.00148 -0.00315 -0.00167 2.68553 R62 2.06222 0.00005 -0.00004 0.00068 0.00064 2.06286 R63 2.70020 -0.00074 0.00057 -0.00280 -0.00223 2.69797 R64 1.84106 0.00032 -0.00004 0.00114 0.00110 1.84217 R65 1.83886 -0.00036 -0.00027 -0.00119 -0.00145 1.83741 R66 2.53103 -0.00011 -0.00019 -0.00270 -0.00289 2.52814 R67 2.29119 0.00035 -0.00020 0.00036 0.00016 2.29135 R68 2.73496 0.00068 0.00067 0.00122 0.00189 2.73685 R69 2.06403 -0.00005 -0.00026 0.00048 0.00022 2.06425 R70 2.06421 -0.00029 -0.00036 -0.00121 -0.00157 2.06263 R71 2.05934 0.00008 -0.00016 0.00036 0.00020 2.05954 R72 2.91979 0.00096 -0.00033 0.00394 0.00360 2.92339 R73 2.07135 0.00001 0.00000 -0.00014 -0.00013 2.07121 R74 2.70330 0.00025 -0.00069 -0.00007 -0.00078 2.70253 R75 2.92199 0.00075 -0.00047 0.00119 0.00072 2.92271 R76 2.91649 -0.00006 0.00234 -0.00761 -0.00527 2.91123 R77 2.07081 0.00001 -0.00037 0.00040 0.00003 2.07084 R78 2.75431 0.00031 -0.00022 0.00162 0.00140 2.75571 R79 2.59287 -0.00014 -0.00057 0.00096 0.00039 2.59326 R80 2.91609 -0.00030 -0.00056 0.00169 0.00114 2.91723 R81 2.07396 0.00003 -0.00106 0.00339 0.00233 2.07630 R82 2.70307 -0.00024 0.00184 -0.00821 -0.00636 2.69671 R83 2.90649 -0.00066 0.00052 -0.00247 -0.00195 2.90454 R84 2.07059 -0.00014 -0.00032 0.00035 0.00003 2.07062 R85 2.67134 0.00014 -0.00047 0.00260 0.00213 2.67347 R86 2.07089 0.00008 -0.00029 0.00053 0.00024 2.07113 R87 1.84849 -0.00051 0.00051 -0.00302 -0.00251 1.84598 R88 1.82944 -0.00015 -0.00038 0.00259 0.00221 1.83165 R89 1.84900 0.00001 -0.00028 0.00089 0.00062 1.84961 R90 2.52894 -0.00027 0.00007 -0.00146 -0.00138 2.52756 R91 2.28837 0.00024 -0.00028 0.00096 0.00067 2.28905 R92 1.85999 -0.00004 -0.00010 0.00030 0.00020 1.86019 A1 2.16114 -0.00014 -0.00005 -0.00053 -0.00058 2.16056 A2 2.10925 -0.00087 0.00073 -0.00233 -0.00161 2.10764 A3 2.01130 0.00100 -0.00062 0.00284 0.00222 2.01352 A4 1.92302 0.00003 -0.00075 0.00118 0.00043 1.92346 A5 1.90986 0.00012 -0.00088 0.00061 -0.00026 1.90960 A6 1.92387 0.00008 -0.00002 -0.00058 -0.00061 1.92326 A7 1.87803 -0.00008 -0.00031 0.00217 0.00186 1.87989 A8 1.96163 0.00013 -0.00015 -0.00065 -0.00080 1.96083 A9 1.86548 -0.00028 0.00217 -0.00274 -0.00058 1.86490 A10 1.89118 -0.00003 0.00066 -0.00039 0.00028 1.89146 A11 1.88714 0.00010 -0.00061 -0.00009 -0.00070 1.88644 A12 1.96546 -0.00008 0.00044 -0.00040 0.00003 1.96550 A13 1.90293 -0.00002 -0.00112 0.00034 -0.00079 1.90214 A14 1.95226 0.00002 0.00013 0.00097 0.00109 1.95335 A15 1.86298 0.00002 0.00040 -0.00043 -0.00003 1.86295 A16 1.91855 0.00003 0.00046 -0.00013 0.00035 1.91890 A17 1.87646 -0.00006 -0.00087 0.00073 -0.00015 1.87631 A18 1.85849 0.00012 -0.00014 -0.00106 -0.00121 1.85728 A19 1.91338 0.00004 0.00068 -0.00040 0.00027 1.91366 A20 1.96680 -0.00011 -0.00041 0.00040 -0.00001 1.96678 A21 1.92740 -0.00002 0.00024 0.00047 0.00071 1.92811 A22 2.12870 0.00021 -0.00024 0.00030 0.00007 2.12878 A23 2.05351 -0.00004 0.00045 -0.00010 0.00034 2.05385 A24 2.10062 -0.00017 -0.00019 -0.00017 -0.00036 2.10026 A25 2.02514 -0.00016 0.00042 -0.00043 0.00001 2.02514 A26 2.06103 -0.00043 0.00094 -0.00130 -0.00036 2.06067 A27 1.88655 -0.00001 -0.00019 -0.00110 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-0.01590 0.01559 -0.00032 3.09515 D138 1.54520 -0.00010 -0.00579 0.00794 0.00216 1.54736 D139 -0.50411 -0.00001 -0.00547 0.00731 0.00185 -0.50226 D140 -2.63599 -0.00018 -0.00593 0.00650 0.00058 -2.63541 D141 -0.50144 -0.00009 -0.00491 0.00773 0.00283 -0.49862 D142 -2.55076 0.00001 -0.00459 0.00710 0.00251 -2.54824 D143 1.60055 -0.00016 -0.00506 0.00629 0.00124 1.60180 D144 -2.62046 0.00001 -0.00601 0.00862 0.00260 -2.61786 D145 1.61341 0.00011 -0.00569 0.00799 0.00229 1.61570 D146 -0.51847 -0.00006 -0.00616 0.00718 0.00102 -0.51745 D147 -0.61380 0.00002 0.00684 -0.00854 -0.00170 -0.61550 D148 -2.71779 -0.00017 0.00665 -0.01069 -0.00404 -2.72183 D149 1.48906 0.00040 0.00746 -0.01096 -0.00349 1.48557 D150 -2.36596 -0.00059 0.00055 -0.01130 -0.01074 -2.37670 D151 -0.25227 -0.00020 0.00138 -0.00946 -0.00808 -0.26035 D152 1.75755 -0.00080 0.00058 -0.01014 -0.00956 1.74798 D153 0.98764 -0.00009 -0.00261 0.00056 -0.00205 0.98559 D154 3.07179 0.00006 -0.00205 -0.00089 -0.00293 3.06886 D155 -1.14184 0.00005 -0.00489 0.00223 -0.00264 -1.14448 D156 3.02495 -0.00010 -0.00241 0.00026 -0.00215 3.02280 D157 -1.17409 0.00005 -0.00184 -0.00120 -0.00304 -1.17712 D158 0.89546 0.00004 -0.00468 0.00193 -0.00274 0.89272 D159 -1.16324 -0.00012 -0.00360 0.00196 -0.00164 -1.16489 D160 0.92091 0.00002 -0.00304 0.00050 -0.00253 0.91838 D161 2.99045 0.00001 -0.00588 0.00363 -0.00224 2.98822 D162 1.15520 -0.00003 -0.00646 0.00533 -0.00113 1.15408 D163 -3.00744 0.00003 -0.00481 0.00375 -0.00106 -3.00850 D164 -0.94050 -0.00015 -0.00678 0.00543 -0.00135 -0.94186 D165 -2.46447 -0.00045 0.00933 -0.01554 -0.00622 -2.47069 D166 -0.38555 0.00014 0.00793 -0.00730 0.00064 -0.38492 D167 1.73091 -0.00005 0.00578 -0.00836 -0.00258 1.72833 D168 1.73063 -0.00029 0.01032 -0.01580 -0.00547 1.72516 D169 -2.47364 0.00030 0.00892 -0.00756 0.00138 -2.47226 D170 -0.35717 0.00011 0.00677 -0.00862 -0.00184 -0.35901 D171 -0.38342 -0.00016 0.01260 -0.01832 -0.00573 -0.38915 D172 1.69550 0.00043 0.01120 -0.01008 0.00112 1.69662 D173 -2.47122 0.00025 0.00905 -0.01114 -0.00209 -2.47331 D174 2.32137 -0.00014 -0.01664 0.05588 0.03924 2.36061 D175 0.19794 -0.00025 -0.01863 0.05706 0.03841 0.23635 D176 -1.90282 -0.00028 -0.01866 0.05752 0.03888 -1.86394 D177 2.69671 0.00033 -0.00132 -0.00302 -0.00434 2.69237 D178 -1.48660 0.00037 -0.00156 -0.00600 -0.00756 -1.49416 D179 0.62633 -0.00028 -0.00150 -0.00370 -0.00520 0.62113 D180 -3.09089 -0.00028 -0.00887 -0.01517 -0.02404 -3.11493 D181 0.05365 -0.00052 -0.00380 -0.01321 -0.01701 0.03664 D182 -0.97694 -0.00017 0.00804 -0.02415 -0.01610 -0.99304 D183 1.13395 -0.00014 0.00805 -0.01813 -0.01008 1.12387 D184 -3.06759 -0.00009 0.00811 -0.01838 -0.01029 -3.07788 D185 -2.58936 -0.00078 -0.00353 0.00288 -0.00066 -2.59002 D186 1.57363 0.00014 -0.00387 0.00522 0.00135 1.57498 D187 -0.51834 0.00003 -0.00332 0.00554 0.00221 -0.51613 D188 1.66285 -0.00066 -0.00417 0.00404 -0.00013 1.66272 D189 -0.45734 0.00026 -0.00451 0.00639 0.00187 -0.45547 D190 -2.54931 0.00015 -0.00396 0.00671 0.00274 -2.54657 D191 -0.52636 -0.00088 -0.00225 0.00200 -0.00024 -0.52661 D192 -2.64656 0.00004 -0.00259 0.00434 0.00176 -2.64480 D193 1.54466 -0.00007 -0.00204 0.00466 0.00262 1.54728 D194 -0.64494 -0.00033 0.00209 -0.00695 -0.00486 -0.64980 D195 -2.70702 -0.00006 0.00174 -0.00738 -0.00564 -2.71265 D196 1.57061 0.00035 0.00121 -0.00429 -0.00307 1.56754 D197 2.43316 0.00030 0.02477 -0.01047 0.01429 2.44744 D198 -0.71829 -0.00043 -0.02702 0.00446 -0.02256 -0.74085 D199 -1.77540 0.00041 0.02582 -0.00961 0.01621 -1.75919 D200 1.35634 -0.00031 -0.02597 0.00533 -0.02064 1.33570 D201 0.20867 0.00044 0.02642 -0.01256 0.01386 0.22253 D202 -2.94278 -0.00029 -0.02536 0.00237 -0.02298 -2.96576 D203 1.51374 -0.00002 0.00229 -0.00524 -0.00295 1.51079 D204 -0.58774 0.00010 0.00211 -0.00528 -0.00319 -0.59092 D205 -2.65772 -0.00007 -0.00082 0.00222 0.00141 -2.65630 D206 -0.55344 -0.00002 -0.00009 0.00217 0.00208 -0.55137 D207 -2.65492 0.00010 -0.00027 0.00213 0.00184 -2.65308 D208 1.55829 -0.00007 -0.00320 0.00963 0.00644 1.56473 D209 -2.64971 -0.00028 0.00246 -0.00573 -0.00328 -2.65298 D210 1.53200 -0.00017 0.00228 -0.00578 -0.00351 1.52849 D211 -0.53798 -0.00033 -0.00065 0.00173 0.00109 -0.53689 D212 1.19492 0.00037 0.00045 0.00365 0.00412 1.19904 D213 -0.89562 0.00011 -0.00254 0.01189 0.00936 -0.88626 D214 -2.94558 0.00037 -0.00336 0.01641 0.01305 -2.93253 D215 0.55546 -0.00020 0.00455 -0.02952 -0.02496 0.53050 D216 2.69180 -0.00014 0.00574 -0.03167 -0.02593 2.66587 D217 -1.54656 -0.00030 0.00699 -0.03695 -0.02996 -1.57651 D218 -0.49733 -0.00024 -0.00157 -0.00619 -0.00778 -0.50511 D219 1.54250 0.00003 -0.00068 -0.00602 -0.00671 1.53579 D220 -2.72571 0.00014 -0.00017 -0.00782 -0.00802 -2.73372 D221 1.59426 -0.00038 -0.00173 -0.00599 -0.00772 1.58654 D222 -2.64909 -0.00012 -0.00084 -0.00583 -0.00665 -2.65574 D223 -0.63411 -0.00001 -0.00033 -0.00763 -0.00796 -0.64207 D224 -2.57395 -0.00014 -0.00308 -0.00092 -0.00400 -2.57796 D225 -0.53412 0.00013 -0.00219 -0.00075 -0.00294 -0.53706 D226 1.48086 0.00024 -0.00168 -0.00255 -0.00424 1.47662 D227 2.64457 0.00084 -0.10111 0.38730 0.28614 2.93071 D228 -1.50827 0.00062 -0.10233 0.38740 0.28512 -1.22315 D229 0.59668 0.00079 -0.10377 0.39374 0.28997 0.88665 D230 -1.06232 -0.00047 0.00430 0.00049 0.00479 -1.05753 D231 1.02422 0.00025 0.00448 0.00069 0.00518 1.02939 D232 3.11166 0.00018 0.00408 -0.00169 0.00239 3.11404 D233 -3.09054 -0.00051 0.00499 -0.00031 0.00468 -3.08586 D234 -1.00399 0.00021 0.00518 -0.00011 0.00506 -0.99893 D235 1.08345 0.00014 0.00477 -0.00250 0.00227 1.08572 D236 1.15489 -0.00067 0.00585 -0.00266 0.00318 1.15807 D237 -3.04175 0.00004 0.00603 -0.00246 0.00356 -3.03819 D238 -0.95431 -0.00002 0.00563 -0.00484 0.00077 -0.95354 D239 1.11034 0.00016 -0.00684 0.01876 0.01193 1.12227 D240 -1.09851 0.00013 -0.00579 0.01911 0.01331 -1.08519 D241 3.13066 0.00000 -0.00642 0.01722 0.01081 3.14146 D242 -0.01013 -0.00012 -0.02337 0.01065 -0.01272 -0.02286 D243 3.14122 0.00059 0.02784 -0.00414 0.02370 -3.11827 Item Value Threshold Converged? Maximum Force 0.002076 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.224179 0.001800 NO RMS Displacement 0.035186 0.001200 NO Predicted change in Energy=-5.829897D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:05:53 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 -7.407862 0.840583 0.777696 2 6 0 -5.578567 -0.032987 -0.516005 3 6 0 -6.361879 0.375280 -1.764833 4 6 0 -7.844383 0.034212 -1.540140 5 6 0 -8.287064 0.532280 -0.190011 6 1 0 -5.986292 -0.210061 -2.607107 7 1 0 -8.422826 0.538186 -2.327984 8 1 0 -9.341132 0.677360 0.021919 9 1 0 -5.749693 -1.091315 -0.291242 10 8 0 -6.048900 0.747618 0.630393 11 8 0 -4.238213 0.259715 -0.676950 12 8 0 -6.178604 1.735487 -2.100627 13 1 0 -6.448446 2.272287 -1.337548 14 8 0 -7.956522 -1.388807 -1.668422 15 1 0 -8.813220 -1.658640 -1.301674 16 6 0 -7.878559 1.396827 2.099964 17 8 0 -7.160283 1.158639 3.211202 18 8 0 -8.886126 2.064202 2.162187 19 6 0 -6.252516 0.046266 3.336434 20 1 0 -5.238408 0.353047 3.075354 21 1 0 -6.305794 -0.244069 4.387693 22 1 0 -6.564912 -0.796322 2.713323 23 6 0 -2.287279 -1.159816 -0.746737 24 6 0 -0.870015 0.751067 -0.887815 25 6 0 -1.731382 1.552623 0.110527 26 6 0 -2.549742 0.606851 1.016467 27 6 0 -3.289786 -0.432319 0.154148 28 1 0 -1.576731 -1.705701 -0.104973 29 1 0 -2.429339 2.162439 -0.469630 30 1 0 -1.855023 0.072365 1.676243 31 1 0 -3.804994 -1.155114 0.794812 32 1 0 -0.460305 1.405735 -1.660608 33 8 0 -1.582879 -0.242708 -1.580479 34 8 0 0.211779 0.205441 -0.125331 35 8 0 -0.926630 2.455770 0.845865 36 1 0 -0.214569 1.929624 1.248616 37 8 0 -3.426537 1.300859 1.877421 38 1 0 -4.193774 1.588779 1.350642 39 6 0 -2.972348 -2.207991 -1.621863 40 8 0 -2.239404 -2.529624 -2.690614 41 8 0 -4.031655 -2.724448 -1.330606 42 6 0 -2.802713 -3.543631 -3.547015 43 1 0 -2.935459 -4.477194 -2.994717 44 1 0 -3.769202 -3.215292 -3.936636 45 1 0 -2.082843 -3.670130 -4.355045 46 6 0 2.576240 0.556510 -0.564148 47 6 0 3.764461 -1.122127 0.607419 48 6 0 3.065782 -2.102405 -0.376821 49 6 0 1.570433 -1.783096 -0.456848 50 6 0 1.334047 -0.295661 -0.876473 51 1 0 3.305504 0.393826 -1.365783 52 1 0 3.180461 -3.112756 0.036933 53 1 0 1.108760 -2.434069 -1.209944 54 1 0 1.111779 -0.240099 -1.943779 55 1 0 3.737678 -1.514014 1.626120 56 8 0 3.120210 0.145784 0.690931 57 8 0 5.093897 -0.949492 0.171343 58 8 0 3.595086 -2.030803 -1.684557 59 1 0 4.512671 -2.355344 -1.629696 60 8 0 1.019072 -2.060340 0.823276 61 1 0 0.437204 -1.311020 1.036215 62 6 0 2.217709 2.034758 -0.576448 63 8 0 2.433397 2.656109 0.588543 64 8 0 1.787301 2.567016 -1.577284 65 6 0 2.066579 4.056989 0.610674 66 1 0 2.597212 4.596939 -0.176805 67 1 0 0.988122 4.152556 0.472230 68 1 0 2.367047 4.412873 1.595998 69 6 0 7.439582 -1.421061 0.481461 70 6 0 7.508941 0.809731 -0.431257 71 6 0 6.734158 1.450647 0.735896 72 6 0 6.321637 0.407884 1.796830 73 6 0 6.122598 -0.977205 1.160962 74 1 0 8.036383 -1.974510 1.215509 75 1 0 5.832359 1.928183 0.328556 76 1 0 7.157599 0.333356 2.501259 77 1 0 5.858251 -1.704272 1.937295 78 1 0 6.809188 0.439294 -1.188879 79 8 0 8.267557 -0.328188 0.074870 80 8 0 8.383973 1.677164 -1.035466 81 1 0 8.677533 2.298675 -0.341357 82 8 0 7.596413 2.436064 1.303263 83 1 0 7.070108 2.981220 1.907650 84 8 0 5.209239 0.839409 2.556991 85 1 0 4.438720 0.918188 1.958583 86 6 0 7.202925 -2.369250 -0.717287 87 8 0 8.014606 -2.124279 -1.751763 88 8 0 6.401605 -3.277612 -0.711136 89 1 0 8.572928 -1.355640 -1.493968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1294549 0.0226894 0.0210154 Leave Link 202 at Sat Mar 29 19:05:53 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7738.1491658314 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 19:05:53 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 707 707 707 707 707 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:05:56 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 19:05:56 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_Geom9-213031/Gau-37574.chk" B after Tr= -0.000811 0.000060 -0.000600 Rot= 1.000000 0.000899 -0.000132 -0.000228 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= -2856.87546936249 Leave Link 401 at Sat Mar 29 19:06:01 2014, MaxMem= 1048576000 cpu: 44.2 (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= -2856.96201229425 DIIS: error= 3.59D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96201229425 IErMin= 1 ErrMin= 3.59D-03 ErrMax= 3.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-03 BMatP= 7.71D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.59D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.400 Goal= None Shift= 0.000 GapD= 1.400 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.97D-04 MaxDP=3.82D-02 OVMax= 2.42D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.97D-04 CP: 1.00D+00 E= -2856.97471653286 Delta-E= -0.012704238612 Rises=F Damp=F DIIS: error= 5.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97471653286 IErMin= 2 ErrMin= 5.15D-04 ErrMax= 5.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-04 BMatP= 7.71D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.15D-03 Coeff-Com: -0.226D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.225D-01 0.102D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.54D-05 MaxDP=6.56D-03 DE=-1.27D-02 OVMax= 5.41D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.27D-05 CP: 1.00D+00 1.08D+00 E= -2856.97469167902 Delta-E= 0.000024853842 Rises=F Damp=F DIIS: error= 7.38D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97471653286 IErMin= 2 ErrMin= 5.15D-04 ErrMax= 7.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-04 BMatP= 2.29D-04 IDIUse=3 WtCom= 2.69D-01 WtEn= 7.31D-01 Coeff-Com: -0.438D-01 0.611D+00 0.433D+00 Coeff-En: 0.000D+00 0.526D+00 0.474D+00 Coeff: -0.118D-01 0.549D+00 0.463D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.52D-05 MaxDP=3.99D-03 DE= 2.49D-05 OVMax= 2.14D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 1.10D+00 4.98D-01 E= -2856.97497766524 Delta-E= -0.000285986222 Rises=F Damp=F DIIS: error= 1.96D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97497766524 IErMin= 4 ErrMin= 1.96D-04 ErrMax= 1.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-05 BMatP= 2.29D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 Coeff-Com: -0.195D-01 0.198D+00 0.258D+00 0.563D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.194D-01 0.198D+00 0.258D+00 0.564D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.47D-06 MaxDP=7.40D-04 DE=-2.86D-04 OVMax= 9.15D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.97499916988 Delta-E= -0.000021504646 Rises=F Damp=F DIIS: error= 7.35D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97499916988 IErMin= 1 ErrMin= 7.35D-05 ErrMax= 7.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.01D-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=6.47D-06 MaxDP=7.40D-04 DE=-2.15D-05 OVMax= 1.14D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -2856.97499545014 Delta-E= 0.000003719742 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97499916988 IErMin= 1 ErrMin= 7.35D-05 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 1.01D-05 IDIUse=3 WtCom= 4.46D-01 WtEn= 5.54D-01 Coeff-Com: 0.578D+00 0.422D+00 Coeff-En: 0.602D+00 0.398D+00 Coeff: 0.591D+00 0.409D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.17D-06 MaxDP=7.31D-04 DE= 3.72D-06 OVMax= 9.63D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.05D-06 CP: 1.00D+00 9.53D-01 E= -2856.97500667925 Delta-E= -0.000011229104 Rises=F Damp=F DIIS: error= 4.86D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97500667925 IErMin= 3 ErrMin= 4.86D-05 ErrMax= 4.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-06 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-01 0.249D+00 0.737D+00 Coeff: 0.142D-01 0.249D+00 0.737D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=1.84D-04 DE=-1.12D-05 OVMax= 2.64D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.24D-07 CP: 1.00D+00 9.73D-01 7.72D-01 E= -2856.97500798324 Delta-E= -0.000001303997 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97500798324 IErMin= 4 ErrMin= 1.09D-05 ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 1.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-02 0.141D+00 0.447D+00 0.417D+00 Coeff: -0.507D-02 0.141D+00 0.447D+00 0.417D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.18D-07 MaxDP=4.48D-05 DE=-1.30D-06 OVMax= 3.86D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.37D-07 CP: 1.00D+00 9.74D-01 7.71D-01 4.55D-01 E= -2856.97500808866 Delta-E= -0.000000105416 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97500808866 IErMin= 5 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-09 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-02 0.778D-01 0.247D+00 0.246D+00 0.433D+00 Coeff: -0.329D-02 0.778D-01 0.247D+00 0.246D+00 0.433D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.50D-08 MaxDP=6.73D-06 DE=-1.05D-07 OVMax= 9.22D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.67D-08 CP: 1.00D+00 9.74D-01 7.71D-01 4.63D-01 7.72D-01 E= -2856.97500809052 Delta-E= -0.000000001864 Rises=F Damp=F DIIS: error= 5.29D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97500809052 IErMin= 6 ErrMin= 5.29D-07 ErrMax= 5.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-10 BMatP= 2.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.921D-03 0.187D-01 0.593D-01 0.650D-01 0.247D+00 0.611D+00 Coeff: -0.921D-03 0.187D-01 0.593D-01 0.650D-01 0.247D+00 0.611D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=2.09D-06 DE=-1.86D-09 OVMax= 3.61D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.85D-08 CP: 1.00D+00 9.74D-01 7.71D-01 4.65D-01 8.21D-01 CP: 7.98D-01 E= -2856.97500809083 Delta-E= -0.000000000309 Rises=F Damp=F DIIS: error= 2.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97500809083 IErMin= 7 ErrMin= 2.13D-07 ErrMax= 2.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-11 BMatP= 2.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-04-0.142D-02-0.448D-02-0.431D-03 0.831D-01 0.391D+00 Coeff-Com: 0.533D+00 Coeff: -0.271D-04-0.142D-02-0.448D-02-0.431D-03 0.831D-01 0.391D+00 Coeff: 0.533D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.03D-09 MaxDP=7.71D-07 DE=-3.09D-10 OVMax= 1.09D-06 SCF Done: E(RB3LYP) = -2856.97500809 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0086 KE= 2.832522838935D+03 PE=-2.216814545693D+04 EE= 8.740498444074D+03 Leave Link 502 at Sat Mar 29 19:08:55 2014, MaxMem= 1048576000 cpu: 1385.0 (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 19:08:56 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 19:08:56 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 19:09:50 2014, MaxMem= 1048576000 cpu: 430.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.15198151D-01-6.82824810D-01 4.41545577D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053372 0.000265132 0.000034011 2 6 0.000342020 -0.000067279 -0.000362555 3 6 0.000208620 -0.000091168 -0.000418345 4 6 -0.000041832 0.000174775 0.000039610 5 6 -0.000200574 -0.000104772 -0.000130068 6 1 -0.000039349 -0.000045178 -0.000128840 7 1 -0.000001669 -0.000114521 0.000007865 8 1 -0.000041734 -0.000087502 0.000032325 9 1 -0.000273800 0.000092141 0.000122272 10 8 0.000237172 0.000510471 0.000125176 11 8 0.001109688 0.000192907 0.000503318 12 8 -0.000125964 -0.000014683 0.000180054 13 1 0.000092588 0.000150077 0.000036585 14 8 -0.000280912 -0.000068842 0.000133754 15 1 -0.000043594 -0.000006903 -0.000054788 16 6 -0.000464062 -0.000780374 -0.000021676 17 8 -0.000318331 -0.000151158 0.000338755 18 8 -0.000151503 0.000774065 -0.000527270 19 6 0.000604278 0.000476038 0.000363739 20 1 -0.000075237 -0.000663718 0.000560903 21 1 0.000296031 -0.000109441 -0.000015815 22 1 -0.000217360 -0.000296424 0.000149933 23 6 -0.000262129 0.000073867 0.000182492 24 6 0.001136926 0.001545501 -0.000978106 25 6 0.000240463 -0.000626663 0.000343243 26 6 -0.000243222 0.000069187 -0.000335662 27 6 -0.000278233 0.000189798 0.000116090 28 1 0.000333013 0.000032261 -0.000102202 29 1 -0.000037527 0.000058090 -0.000311153 30 1 0.000163828 -0.000621394 0.000169092 31 1 -0.000026513 0.000035094 -0.000001435 32 1 -0.000793404 0.000024811 0.000053556 33 8 0.000338903 -0.000434015 0.000623585 34 8 -0.000843431 -0.000617231 0.000019177 35 8 -0.000342458 -0.000374753 0.000205875 36 1 -0.000175647 0.000254870 -0.000426948 37 8 0.000167586 0.000571273 -0.000305922 38 1 -0.000049620 -0.000171892 -0.000335482 39 6 0.000108961 -0.000175901 -0.000340000 40 8 0.000218052 0.000107482 -0.000106376 41 8 -0.000056709 -0.000054919 0.000350544 42 6 0.000026944 0.000100121 0.000095738 43 1 -0.000009457 0.000007046 0.000001787 44 1 -0.000013047 -0.000031060 -0.000011013 45 1 0.000001115 0.000022279 0.000018436 46 6 -0.000975223 -0.000884839 0.000453141 47 6 -0.000261199 -0.000009597 -0.000787520 48 6 -0.000177507 0.000449659 0.000404804 49 6 -0.000607450 0.000410908 0.000188754 50 6 -0.001074085 -0.000490124 -0.000243505 51 1 0.000651864 0.000226788 0.000182062 52 1 -0.000168995 -0.000161662 0.000054243 53 1 0.000401415 -0.000281612 -0.000047482 54 1 0.000040219 0.000131863 0.000114587 55 1 -0.000004546 -0.000253249 0.000087824 56 8 0.000436165 0.000519353 0.000015300 57 8 -0.000088927 -0.000098435 0.000273665 58 8 0.000773552 -0.000331249 -0.000115994 59 1 -0.000418767 0.000322851 -0.000254533 60 8 -0.000332414 -0.000788964 0.000247479 61 1 0.000418753 0.000627044 -0.000133044 62 6 0.002232915 0.000097553 -0.000445407 63 8 -0.000187829 0.000134680 0.000557125 64 8 -0.000650919 0.000152142 -0.000364585 65 6 0.000552463 0.000006053 0.000394343 66 1 -0.000480685 0.000100526 -0.000007781 67 1 -0.000125159 -0.000042495 -0.000280194 68 1 -0.000142607 0.000033910 0.000047083 69 6 -0.000656076 0.000562240 -0.000614824 70 6 0.000262862 -0.000948167 0.000203065 71 6 0.000013150 0.001071373 0.000529814 72 6 -0.000263585 -0.000373608 -0.000343702 73 6 0.000637138 -0.000309008 0.000185997 74 1 -0.000093082 -0.000181626 -0.000111041 75 1 -0.000080362 -0.000333478 -0.000334051 76 1 -0.000014925 -0.000192353 -0.000094464 77 1 -0.000239376 0.000104134 0.000053987 78 1 0.000045819 -0.000011890 -0.000174666 79 8 -0.000153274 0.000870437 0.000501741 80 8 -0.000272686 0.000645095 0.000080287 81 1 0.000216197 -0.000364070 -0.000062361 82 8 -0.000667519 0.000418949 -0.000508873 83 1 0.000164399 -0.000452545 0.000639109 84 8 0.000339052 0.000516001 -0.000213627 85 1 0.000032573 0.000084813 -0.000157098 86 6 0.001925821 -0.002433088 0.001445168 87 8 -0.000333345 0.000270624 -0.000777571 88 8 -0.000778951 0.001207636 -0.000444626 89 1 -0.000167105 -0.000040069 -0.000036885 ------------------------------------------------------------------- Cartesian Forces: Max 0.002433088 RMS 0.000458282 Leave Link 716 at Sat Mar 29 19:09:50 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 0.002461513 RMS 0.000399782 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 = .39978D-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 22 DE= -4.63D-04 DEPred=-5.83D-04 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 5.18D-01 DXNew= 2.4235D+00 1.5525D+00 Trust test= 7.94D-01 RLast= 5.18D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 0 1 0 1 1 0 0 0 -1 1 1 1 1 0 -1 0 0 ITU= 1 0 Eigenvalues --- 0.00078 0.00264 0.00337 0.00457 0.00500 Eigenvalues --- 0.00535 0.00550 0.00573 0.00583 0.00605 Eigenvalues --- 0.00638 0.00701 0.01011 0.01072 0.01125 Eigenvalues --- 0.01253 0.01275 0.01284 0.01329 0.01362 Eigenvalues --- 0.01382 0.01413 0.01443 0.01479 0.01515 Eigenvalues --- 0.01540 0.01545 0.01574 0.01577 0.01637 Eigenvalues --- 0.01667 0.01811 0.01908 0.01966 0.02091 Eigenvalues --- 0.02169 0.02215 0.02236 0.02314 0.02546 Eigenvalues --- 0.02918 0.02979 0.03021 0.03313 0.03574 Eigenvalues --- 0.03703 0.03761 0.04024 0.04246 0.04351 Eigenvalues --- 0.04399 0.04487 0.04511 0.04613 0.04640 Eigenvalues --- 0.04657 0.04823 0.04885 0.04898 0.04926 Eigenvalues --- 0.05000 0.05031 0.05104 0.05216 0.05370 Eigenvalues --- 0.05436 0.05486 0.05624 0.05724 0.05775 Eigenvalues --- 0.05841 0.05938 0.06055 0.06175 0.06374 Eigenvalues --- 0.06425 0.06614 0.06623 0.06671 0.06756 Eigenvalues --- 0.06849 0.06936 0.07041 0.07129 0.07185 Eigenvalues --- 0.07355 0.07407 0.07504 0.07768 0.07936 Eigenvalues --- 0.08271 0.08511 0.08601 0.09199 0.09429 Eigenvalues --- 0.09609 0.09658 0.09892 0.10216 0.10245 Eigenvalues --- 0.10409 0.10697 0.10755 0.10779 0.10886 Eigenvalues --- 0.11608 0.11782 0.12120 0.12444 0.12694 Eigenvalues --- 0.13593 0.14929 0.15158 0.15451 0.15744 Eigenvalues --- 0.15876 0.15900 0.15960 0.15987 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16010 0.16021 0.16034 0.16088 0.16148 Eigenvalues --- 0.16180 0.16274 0.16418 0.16770 0.16849 Eigenvalues --- 0.17001 0.17080 0.17511 0.17641 0.18730 Eigenvalues --- 0.18844 0.19489 0.19528 0.19748 0.19926 Eigenvalues --- 0.20304 0.20409 0.20729 0.21070 0.21472 Eigenvalues --- 0.22139 0.22799 0.23546 0.23864 0.24368 Eigenvalues --- 0.24741 0.24995 0.25009 0.25020 0.25141 Eigenvalues --- 0.25226 0.25311 0.25585 0.25602 0.25812 Eigenvalues --- 0.26174 0.26473 0.26674 0.27038 0.27299 Eigenvalues --- 0.27383 0.27604 0.27745 0.27850 0.28042 Eigenvalues --- 0.28407 0.28488 0.28680 0.29454 0.30190 Eigenvalues --- 0.30434 0.30517 0.30620 0.30681 0.30724 Eigenvalues --- 0.30772 0.30819 0.30862 0.30879 0.30960 Eigenvalues --- 0.31000 0.31053 0.31109 0.31143 0.31152 Eigenvalues --- 0.31179 0.31379 0.31511 0.31599 0.31648 Eigenvalues --- 0.31753 0.31788 0.31879 0.31887 0.31924 Eigenvalues --- 0.31940 0.31947 0.32197 0.32680 0.33374 Eigenvalues --- 0.33538 0.34006 0.35621 0.36928 0.37592 Eigenvalues --- 0.37855 0.38491 0.39109 0.40110 0.40339 Eigenvalues --- 0.40783 0.40928 0.41313 0.41364 0.41816 Eigenvalues --- 0.42273 0.42474 0.42699 0.42800 0.43073 Eigenvalues --- 0.43445 0.43869 0.44148 0.44244 0.44613 Eigenvalues --- 0.44709 0.44934 0.46022 0.46786 0.47947 Eigenvalues --- 0.48396 0.52016 0.52478 0.52767 0.53081 Eigenvalues --- 0.53198 0.53248 0.53494 0.53663 0.53817 Eigenvalues --- 0.53978 0.54041 0.54111 0.54222 0.54394 Eigenvalues --- 0.54510 0.80518 0.89552 0.89874 0.90262 Eigenvalues --- 0.92320 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.42761302D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.43D-04 SmlDif= 1.00D-05 RMS Error= 0.1085842788D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.11355 -0.04918 -0.18163 0.04915 0.06811 Iteration 1 RMS(Cart)= 0.03087446 RMS(Int)= 0.00232838 Iteration 2 RMS(Cart)= 0.00248093 RMS(Int)= 0.00004788 Iteration 3 RMS(Cart)= 0.00004212 RMS(Int)= 0.00002171 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002171 ITry= 1 IFail=0 DXMaxC= 1.54D-01 DCOld= 1.00D+10 DXMaxT= 1.55D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53850 0.00032 -0.00001 0.00034 0.00034 2.53884 R2 2.58908 0.00076 -0.00007 -0.00014 -0.00021 2.58887 R3 2.85302 0.00056 -0.00023 -0.00064 -0.00087 2.85215 R4 2.89062 0.00029 -0.00035 0.00072 0.00036 2.89098 R5 2.06997 -0.00002 -0.00008 -0.00042 -0.00050 2.06947 R6 2.76752 0.00086 0.00038 0.00025 0.00063 2.76815 R7 2.61037 0.00052 -0.00020 0.00097 0.00077 2.61114 R8 2.90590 0.00017 -0.00015 0.00024 0.00009 2.90599 R9 2.06414 0.00011 -0.00003 -0.00002 -0.00005 2.06409 R10 2.67014 0.00008 -0.00002 0.00015 0.00013 2.67027 R11 2.84521 -0.00016 -0.00020 -0.00019 -0.00039 2.84482 R12 2.07809 -0.00006 0.00004 0.00008 0.00012 2.07821 R13 2.70832 0.00009 0.00009 -0.00019 -0.00010 2.70823 R14 2.05018 0.00004 -0.00001 -0.00005 -0.00006 2.05012 R15 2.71828 -0.00098 0.00058 0.00000 0.00058 2.71886 R16 1.83533 0.00009 0.00001 0.00016 0.00017 1.83550 R17 1.83337 0.00002 0.00003 0.00007 0.00010 1.83347 R18 2.54061 0.00144 -0.00043 -0.00061 -0.00104 2.53958 R19 2.28684 0.00053 -0.00002 0.00070 0.00067 2.28752 R20 2.72350 0.00094 -0.00026 0.00080 0.00054 2.72404 R21 2.06205 -0.00039 -0.00002 0.00032 0.00030 2.06235 R22 2.06342 0.00000 -0.00019 -0.00017 -0.00035 2.06307 R23 2.06648 0.00021 -0.00002 0.00037 0.00036 2.06683 R24 2.89435 0.00021 0.00012 0.00049 0.00061 2.89496 R25 2.08276 0.00014 -0.00033 0.00012 -0.00022 2.08254 R26 2.69403 -0.00005 0.00060 -0.00053 0.00008 2.69411 R27 2.88691 -0.00011 -0.00034 -0.00009 -0.00043 2.88649 R28 2.91602 -0.00050 -0.00030 -0.00069 -0.00099 2.91503 R29 2.06462 -0.00032 0.00025 -0.00065 -0.00040 2.06422 R30 2.65609 -0.00047 0.00055 0.00118 0.00172 2.65781 R31 2.70526 -0.00052 -0.00085 -0.00124 -0.00209 2.70317 R32 2.91834 -0.00026 0.00013 -0.00031 -0.00019 2.91816 R33 2.06629 0.00022 -0.00021 0.00017 -0.00004 2.06625 R34 2.67516 -0.00049 0.00025 0.00011 0.00036 2.67552 R35 2.90989 -0.00092 -0.00015 -0.00100 -0.00114 2.90875 R36 2.07321 0.00051 -0.00012 0.00034 0.00022 2.07343 R37 2.66690 -0.00027 0.00022 -0.00009 0.00013 2.66703 R38 2.06864 -0.00001 0.00000 -0.00011 -0.00011 2.06853 R39 2.72199 -0.00027 -0.00089 0.00002 -0.00088 2.72112 R40 1.83806 -0.00044 0.00012 -0.00028 -0.00016 1.83790 R41 1.84095 0.00017 0.00002 -0.00010 -0.00008 1.84087 R42 2.52325 0.00008 0.00004 -0.00001 0.00002 2.52327 R43 2.29405 0.00016 0.00008 0.00006 0.00014 2.29419 R44 2.72471 -0.00013 -0.00006 0.00002 -0.00004 2.72467 R45 2.06508 -0.00001 -0.00005 -0.00009 -0.00014 2.06494 R46 2.06466 0.00001 -0.00004 -0.00003 -0.00007 2.06459 R47 2.05896 -0.00001 -0.00003 -0.00009 -0.00012 2.05883 R48 2.90722 0.00093 0.00041 -0.00029 0.00012 2.90734 R49 2.07088 0.00027 -0.00025 0.00033 0.00008 2.07095 R50 2.69895 -0.00046 0.00061 0.00134 0.00194 2.70089 R51 2.87457 0.00019 -0.00008 -0.00012 -0.00020 2.87436 R52 2.93840 -0.00033 0.00033 0.00137 0.00170 2.94010 R53 2.06322 0.00017 -0.00010 0.00023 0.00013 2.06335 R54 2.69220 -0.00015 0.00049 -0.00007 0.00042 2.69262 R55 2.66402 -0.00018 -0.00032 -0.00044 -0.00076 2.66326 R56 2.89346 -0.00002 0.00029 -0.00039 -0.00011 2.89335 R57 2.07453 0.00015 -0.00002 0.00024 0.00022 2.07475 R58 2.66944 0.00048 -0.00085 -0.00011 -0.00096 2.66849 R59 2.95452 -0.00001 -0.00048 0.00104 0.00056 2.95508 R60 2.07359 0.00003 -0.00041 0.00038 -0.00003 2.07356 R61 2.68553 0.00010 0.00017 -0.00127 -0.00110 2.68442 R62 2.06286 -0.00011 0.00018 -0.00023 -0.00005 2.06281 R63 2.69797 -0.00022 -0.00015 -0.00115 -0.00130 2.69667 R64 1.84217 -0.00052 0.00010 0.00005 0.00015 1.84232 R65 1.83741 0.00020 -0.00054 -0.00026 -0.00080 1.83660 R66 2.52814 0.00068 -0.00049 -0.00084 -0.00133 2.52681 R67 2.29135 0.00060 -0.00003 0.00048 0.00045 2.29179 R68 2.73685 0.00014 0.00062 0.00120 0.00183 2.73868 R69 2.06425 -0.00018 -0.00003 -0.00030 -0.00033 2.06393 R70 2.06263 0.00015 -0.00049 -0.00030 -0.00079 2.06184 R71 2.05954 0.00002 -0.00001 -0.00002 -0.00004 2.05950 R72 2.92339 -0.00008 0.00037 0.00096 0.00133 2.92472 R73 2.07121 -0.00003 -0.00008 -0.00013 -0.00020 2.07101 R74 2.70253 0.00059 -0.00032 0.00093 0.00063 2.70315 R75 2.92271 0.00037 -0.00003 0.00131 0.00127 2.92398 R76 2.91123 0.00016 0.00054 -0.00409 -0.00357 2.90765 R77 2.07084 0.00009 -0.00014 0.00032 0.00018 2.07102 R78 2.75571 0.00002 -0.00026 0.00096 0.00074 2.75646 R79 2.59326 0.00013 0.00060 0.00057 0.00117 2.59443 R80 2.91723 -0.00053 -0.00026 -0.00021 -0.00051 2.91672 R81 2.07630 0.00004 0.00016 0.00193 0.00209 2.07839 R82 2.69671 -0.00028 -0.00095 -0.00539 -0.00635 2.69036 R83 2.90454 -0.00011 -0.00019 -0.00156 -0.00173 2.90281 R84 2.07062 -0.00006 -0.00004 0.00005 0.00001 2.07063 R85 2.67347 -0.00031 -0.00002 0.00077 0.00075 2.67422 R86 2.07113 0.00003 -0.00010 0.00028 0.00017 2.07130 R87 1.84598 -0.00021 -0.00040 -0.00212 -0.00252 1.84346 R88 1.83165 0.00006 0.00052 0.00184 0.00236 1.83400 R89 1.84961 0.00008 -0.00007 0.00078 0.00071 1.85032 R90 2.52756 0.00037 -0.00014 -0.00044 -0.00058 2.52698 R91 2.28905 -0.00039 -0.00002 0.00007 0.00004 2.28909 R92 1.86019 -0.00014 -0.00003 -0.00003 -0.00006 1.86013 A1 2.16056 -0.00018 -0.00040 0.00104 0.00063 2.16119 A2 2.10764 -0.00140 -0.00041 -0.00094 -0.00134 2.10630 A3 2.01352 0.00156 0.00079 0.00003 0.00082 2.01434 A4 1.92346 0.00020 0.00035 -0.00037 -0.00002 1.92344 A5 1.90960 0.00016 -0.00046 -0.00097 -0.00144 1.90816 A6 1.92326 -0.00070 0.00023 -0.00096 -0.00073 1.92252 A7 1.87989 -0.00046 0.00000 -0.00044 -0.00044 1.87944 A8 1.96083 0.00032 -0.00005 0.00131 0.00126 1.96209 A9 1.86490 0.00049 -0.00010 0.00144 0.00134 1.86624 A10 1.89146 0.00015 0.00018 -0.00001 0.00017 1.89163 A11 1.88644 0.00011 -0.00007 0.00105 0.00097 1.88742 A12 1.96550 -0.00022 -0.00007 -0.00179 -0.00185 1.96364 A13 1.90214 -0.00007 -0.00075 0.00081 0.00007 1.90221 A14 1.95335 -0.00003 0.00029 -0.00026 0.00003 1.95338 A15 1.86295 0.00007 0.00037 0.00033 0.00070 1.86365 A16 1.91890 0.00004 0.00057 -0.00075 -0.00018 1.91872 A17 1.87631 -0.00005 -0.00050 0.00076 0.00026 1.87657 A18 1.85728 0.00029 -0.00024 0.00083 0.00059 1.85787 A19 1.91366 0.00010 0.00026 -0.00014 0.00012 1.91377 A20 1.96678 -0.00027 -0.00035 -0.00028 -0.00064 1.96615 A21 1.92811 -0.00009 0.00024 -0.00034 -0.00010 1.92801 A22 2.12878 0.00038 0.00021 -0.00057 -0.00037 2.12840 A23 2.05385 -0.00018 0.00020 0.00033 0.00053 2.05437 A24 2.10026 -0.00019 -0.00039 0.00033 -0.00007 2.10019 A25 2.02514 -0.00025 -0.00034 -0.00079 -0.00115 2.02400 A26 2.06067 0.00065 -0.00080 0.00319 0.00239 2.06306 A27 1.88526 0.00023 -0.00021 -0.00008 -0.00029 1.88497 A28 1.88747 0.00002 0.00010 0.00016 0.00026 1.88773 A29 2.08526 0.00237 0.00038 -0.00234 -0.00197 2.08328 A30 2.10342 -0.00172 0.00015 -0.00005 0.00008 2.10351 A31 2.09443 -0.00065 -0.00044 0.00240 0.00193 2.09636 A32 2.14727 0.00246 0.00052 -0.00252 -0.00200 2.14528 A33 1.92579 0.00110 0.00014 0.00266 0.00279 1.92858 A34 1.83190 0.00009 -0.00052 0.00029 -0.00023 1.83167 A35 1.94471 -0.00012 0.00002 -0.00124 -0.00122 1.94349 A36 1.92885 -0.00067 0.00028 -0.00044 -0.00016 1.92869 A37 1.92387 -0.00007 -0.00023 -0.00064 -0.00087 1.92301 A38 1.90687 -0.00034 0.00031 -0.00061 -0.00031 1.90656 A39 1.89098 0.00002 -0.00012 0.00037 0.00024 1.89122 A40 1.94103 -0.00003 -0.00004 -0.00115 -0.00121 1.93983 A41 1.94907 0.00046 -0.00043 0.00361 0.00319 1.95226 A42 1.91837 -0.00001 0.00024 -0.00229 -0.00205 1.91632 A43 1.85754 -0.00015 0.00029 -0.00021 0.00007 1.85762 A44 1.90492 -0.00030 0.00008 -0.00036 -0.00027 1.90465 A45 1.93446 -0.00010 -0.00020 0.00100 0.00080 1.93525 A46 1.98558 0.00019 -0.00100 -0.00284 -0.00386 1.98172 A47 1.84961 -0.00038 0.00137 -0.00140 -0.00004 1.84957 A48 1.83929 0.00012 -0.00067 0.00108 0.00041 1.83971 A49 1.89837 0.00114 -0.00069 0.00494 0.00425 1.90262 A50 1.95656 -0.00091 0.00116 -0.00234 -0.00118 1.95537 A51 1.93608 -0.00007 -0.00017 -0.00101 -0.00120 1.93488 A52 1.87836 -0.00012 -0.00016 0.00001 -0.00014 1.87822 A53 1.92851 0.00025 -0.00004 0.00029 0.00025 1.92876 A54 1.89078 0.00028 0.00030 0.00153 0.00182 1.89260 A55 1.96843 -0.00025 0.00013 -0.00047 -0.00033 1.96810 A56 1.85737 -0.00007 -0.00005 -0.00025 -0.00030 1.85707 A57 1.91713 0.00024 0.00095 -0.00194 -0.00100 1.91613 A58 1.89187 0.00008 -0.00067 0.00108 0.00042 1.89229 A59 1.96702 -0.00043 -0.00024 0.00041 0.00017 1.96720 A60 1.88844 -0.00022 -0.00052 0.00163 0.00112 1.88956 A61 1.95510 -0.00001 -0.00001 -0.00133 -0.00135 1.95376 A62 1.84016 0.00036 0.00041 0.00044 0.00084 1.84100 A63 1.89678 0.00072 0.00047 0.00122 0.00167 1.89845 A64 1.89205 -0.00102 0.00055 -0.00524 -0.00469 1.88737 A65 1.92355 0.00011 -0.00057 0.00346 0.00288 1.92644 A66 1.91279 -0.00007 0.00019 -0.00285 -0.00267 1.91012 A67 1.91630 -0.00003 -0.00026 0.00254 0.00229 1.91859 A68 1.92201 0.00028 -0.00036 0.00075 0.00040 1.92241 A69 2.00119 0.00001 -0.00008 -0.00237 -0.00247 1.99873 A70 2.03042 0.00125 -0.00121 0.00203 0.00082 2.03124 A71 1.86100 -0.00006 0.00001 -0.00134 -0.00132 1.85968 A72 1.88048 -0.00060 0.00019 -0.00190 -0.00171 1.87877 A73 1.95803 -0.00026 0.00030 -0.00131 -0.00101 1.95702 A74 2.14810 -0.00017 -0.00011 0.00131 0.00121 2.14930 A75 2.17554 0.00043 -0.00022 0.00019 -0.00003 2.17551 A76 2.01569 -0.00005 0.00001 0.00007 0.00008 2.01577 A77 1.92630 0.00000 0.00005 0.00001 0.00006 1.92636 A78 1.92417 0.00005 -0.00003 0.00003 0.00000 1.92417 A79 1.83798 -0.00005 0.00000 -0.00016 -0.00015 1.83782 A80 1.90658 -0.00002 -0.00004 0.00003 -0.00001 1.90657 A81 1.93466 0.00002 0.00001 0.00016 0.00016 1.93482 A82 1.93358 0.00000 0.00001 -0.00007 -0.00005 1.93353 A83 1.88240 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0.01334 0.01359 -0.44187 D190 -2.54657 0.00021 0.00048 0.01383 0.01431 -2.53226 D191 -0.52661 -0.00050 0.00004 0.00763 0.00767 -0.51894 D192 -2.64480 -0.00013 0.00022 0.00941 0.00964 -2.63515 D193 1.54728 -0.00025 0.00047 0.00989 0.01036 1.55764 D194 -0.64980 -0.00016 -0.00096 -0.01556 -0.01652 -0.66632 D195 -2.71265 -0.00001 -0.00113 -0.01281 -0.01392 -2.72658 D196 1.56754 -0.00010 -0.00046 -0.01276 -0.01321 1.55433 D197 2.44744 -0.00045 -0.00063 -0.00336 -0.00402 2.44343 D198 -0.74085 0.00069 0.00119 0.01436 0.01553 -0.72532 D199 -1.75919 -0.00061 -0.00015 -0.00528 -0.00542 -1.76462 D200 1.33570 0.00054 0.00168 0.01245 0.01412 1.34982 D201 0.22253 -0.00026 -0.00047 -0.00520 -0.00564 0.21689 D202 -2.96576 0.00089 0.00135 0.01252 0.01390 -2.95186 D203 1.51079 0.00015 0.00566 0.02332 0.02893 1.53972 D204 -0.59092 0.00022 0.00569 0.02566 0.03134 -0.55958 D205 -2.65630 -0.00007 0.00441 0.02748 0.03186 -2.62444 D206 -0.55137 0.00009 0.00460 0.02528 0.02986 -0.52151 D207 -2.65308 0.00016 0.00463 0.02762 0.03226 -2.62081 D208 1.56473 -0.00013 0.00335 0.02944 0.03279 1.59751 D209 -2.65298 0.00005 0.00482 0.02205 0.02685 -2.62614 D210 1.52849 0.00011 0.00486 0.02439 0.02926 1.55775 D211 -0.53689 -0.00017 0.00358 0.02621 0.02978 -0.50711 D212 1.19904 0.00016 -0.00142 -0.00280 -0.00432 1.19471 D213 -0.88626 0.00001 -0.00243 -0.00004 -0.00252 -0.88878 D214 -2.93253 -0.00009 -0.00113 0.00222 0.00102 -2.93151 D215 0.53050 0.00023 0.00848 -0.00119 0.00726 0.53775 D216 2.66587 0.00019 0.00835 -0.00316 0.00517 2.67104 D217 -1.57651 0.00024 0.00784 -0.00538 0.00252 -1.57400 D218 -0.50511 -0.00005 -0.00512 -0.02956 -0.03469 -0.53980 D219 1.53579 -0.00001 -0.00446 -0.03147 -0.03596 1.49983 D220 -2.73372 -0.00023 -0.00404 -0.03477 -0.03882 -2.77255 D221 1.58654 -0.00014 -0.00487 -0.03144 -0.03633 1.55021 D222 -2.65574 -0.00010 -0.00420 -0.03336 -0.03760 -2.69334 D223 -0.64207 -0.00031 -0.00379 -0.03666 -0.04046 -0.68253 D224 -2.57796 -0.00020 -0.00641 -0.02898 -0.03538 -2.61334 D225 -0.53706 -0.00016 -0.00574 -0.03089 -0.03665 -0.57371 D226 1.47662 -0.00037 -0.00532 -0.03419 -0.03951 1.43710 D227 2.93071 0.00069 -0.02097 0.24147 0.22057 -3.13190 D228 -1.22315 0.00036 -0.02107 0.24065 0.21950 -1.00365 D229 0.88665 0.00035 -0.02266 0.24300 0.22035 1.10700 D230 -1.05753 -0.00015 0.00255 0.01257 0.01509 -1.04244 D231 1.02939 0.00010 0.00288 0.01053 0.01334 1.04273 D232 3.11404 0.00031 0.00261 0.00945 0.01202 3.12607 D233 -3.08586 -0.00035 0.00242 0.01297 0.01540 -3.07046 D234 -0.99893 -0.00010 0.00275 0.01093 0.01365 -0.98529 D235 1.08572 0.00012 0.00248 0.00985 0.01233 1.09805 D236 1.15807 -0.00059 0.00254 0.01194 0.01447 1.17254 D237 -3.03819 -0.00034 0.00287 0.00989 0.01272 -3.02547 D238 -0.95354 -0.00013 0.00261 0.00882 0.01141 -0.94213 D239 1.12227 0.00014 -0.00427 0.01017 0.00585 1.12812 D240 -1.08519 -0.00017 -0.00309 0.00834 0.00531 -1.07988 D241 3.14146 -0.00017 -0.00366 0.00792 0.00425 -3.13747 D242 -0.02286 0.00047 0.00184 0.00582 0.00766 -0.01520 D243 -3.11827 -0.00066 0.00005 -0.01170 -0.01166 -3.12993 Item Value Threshold Converged? Maximum Force 0.002462 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.154476 0.001800 NO RMS Displacement 0.030940 0.001200 NO Predicted change in Energy=-2.891261D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:09:50 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.408704 0.847829 0.781653 2 6 0 -5.574020 -0.012821 -0.511837 3 6 0 -6.347999 0.416213 -1.759758 4 6 0 -7.833048 0.076487 -1.550014 5 6 0 -8.282994 0.556087 -0.195836 6 1 0 -5.968815 -0.156787 -2.608845 7 1 0 -8.404910 0.593530 -2.334275 8 1 0 -9.338266 0.697119 0.012650 9 1 0 -5.752534 -1.072685 -0.301825 10 8 0 -6.049072 0.755471 0.641338 11 8 0 -4.231096 0.275762 -0.661936 12 8 0 -6.158048 1.781315 -2.071399 13 1 0 -6.443062 2.306495 -1.305644 14 8 0 -7.949322 -1.344118 -1.699107 15 1 0 -8.812550 -1.615266 -1.348876 16 6 0 -7.888053 1.380865 2.109835 17 8 0 -7.186750 1.104910 3.222512 18 8 0 -8.888898 2.058619 2.175232 19 6 0 -6.292464 -0.020936 3.325713 20 1 0 -5.275563 0.273127 3.060229 21 1 0 -6.341634 -0.324504 4.373233 22 1 0 -6.622311 -0.850744 2.694172 23 6 0 -2.290671 -1.161113 -0.737352 24 6 0 -0.864737 0.741385 -0.885842 25 6 0 -1.721333 1.548512 0.111310 26 6 0 -2.537379 0.606707 1.023280 27 6 0 -3.287722 -0.428001 0.165586 28 1 0 -1.576686 -1.704011 -0.097068 29 1 0 -2.419179 2.157798 -0.469497 30 1 0 -1.840700 0.069507 1.678966 31 1 0 -3.806311 -1.145971 0.808839 32 1 0 -0.451186 1.392111 -1.659620 33 8 0 -1.588488 -0.247183 -1.576509 34 8 0 0.209106 0.185024 -0.121954 35 8 0 -0.912764 2.452943 0.841227 36 1 0 -0.201178 1.925901 1.243440 37 8 0 -3.406943 1.304562 1.888559 38 1 0 -4.175682 1.593508 1.364621 39 6 0 -2.977446 -2.212560 -1.606804 40 8 0 -2.249563 -2.531366 -2.679868 41 8 0 -4.034391 -2.731315 -1.310767 42 6 0 -2.815407 -3.545225 -3.534735 43 1 0 -2.945320 -4.479215 -2.982630 44 1 0 -3.783602 -3.217365 -3.920395 45 1 0 -2.098587 -3.670422 -4.345586 46 6 0 2.574120 0.535725 -0.564650 47 6 0 3.767251 -1.130564 0.617310 48 6 0 3.068675 -2.118088 -0.361161 49 6 0 1.572336 -1.802957 -0.438079 50 6 0 1.331861 -0.319208 -0.869373 51 1 0 3.304469 0.363084 -1.363265 52 1 0 3.186550 -3.126310 0.057175 53 1 0 1.111033 -2.461802 -1.184505 54 1 0 1.109520 -0.273443 -1.937102 55 1 0 3.744887 -1.516504 1.638461 56 8 0 3.116846 0.134804 0.695299 57 8 0 5.094665 -0.956027 0.177160 58 8 0 3.593090 -2.050377 -1.670525 59 1 0 4.513724 -2.366875 -1.618386 60 8 0 1.026877 -2.072913 0.845478 61 1 0 0.449278 -1.320939 1.058746 62 6 0 2.223521 2.015575 -0.591333 63 8 0 2.442768 2.648214 0.566083 64 8 0 1.803491 2.540953 -1.600468 65 6 0 2.088740 4.053545 0.570499 66 1 0 2.643886 4.582367 -0.207335 67 1 0 1.015156 4.158542 0.406647 68 1 0 2.370395 4.413019 1.560046 69 6 0 7.446741 -1.401223 0.486982 70 6 0 7.505485 0.823655 -0.443105 71 6 0 6.701047 1.463229 0.702021 72 6 0 6.318051 0.428655 1.781488 73 6 0 6.125289 -0.964657 1.164131 74 1 0 8.044867 -1.949764 1.223470 75 1 0 5.784395 1.898477 0.277816 76 1 0 7.166353 0.370595 2.472599 77 1 0 5.869832 -1.685364 1.949449 78 1 0 6.823423 0.439072 -1.209890 79 8 0 8.268748 -0.302173 0.083785 80 8 0 8.381215 1.694838 -1.042295 81 1 0 8.664025 2.326259 -0.354573 82 8 0 7.521106 2.490608 1.248698 83 1 0 7.031077 2.899475 1.979858 84 8 0 5.216088 0.862677 2.556032 85 1 0 4.432982 0.923703 1.971439 86 6 0 7.220468 -2.354615 -0.710513 87 8 0 8.028622 -2.103622 -1.745909 88 8 0 6.415295 -3.259615 -0.709237 89 1 0 8.583956 -1.332904 -1.487985 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1295944 0.0226827 0.0210392 Leave Link 202 at Sat Mar 29 19:09:50 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7739.0494531431 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 19:09:50 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 708 708 708 708 708 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:09:53 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 19:09:53 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9-213031/Gau-37574.chk" B after Tr= 0.000478 0.003827 0.001814 Rot= 1.000000 0.000370 -0.000233 -0.000222 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= -2856.87508270427 Leave Link 401 at Sat Mar 29 19:09:58 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= -2856.96680365861 DIIS: error= 3.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96680365861 IErMin= 1 ErrMin= 3.20D-03 ErrMax= 3.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-03 BMatP= 4.97D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.398 Goal= None Shift= 0.000 GapD= 1.398 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.55D-04 MaxDP=2.53D-02 OVMax= 2.07D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.55D-04 CP: 1.00D+00 E= -2856.97511601339 Delta-E= -0.008312354774 Rises=F Damp=F DIIS: error= 4.40D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97511601339 IErMin= 2 ErrMin= 4.40D-04 ErrMax= 4.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 4.97D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.40D-03 Coeff-Com: -0.313D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.311D-01 0.103D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.44D-05 MaxDP=4.72D-03 DE=-8.31D-03 OVMax= 4.06D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.20D-05 CP: 1.00D+00 1.08D+00 E= -2856.97511384328 Delta-E= 0.000002170102 Rises=F Damp=F DIIS: error= 5.97D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97511601339 IErMin= 2 ErrMin= 4.40D-04 ErrMax= 5.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-04 BMatP= 1.29D-04 IDIUse=3 WtCom= 2.90D-01 WtEn= 7.10D-01 Coeff-Com: -0.440D-01 0.612D+00 0.432D+00 Coeff-En: 0.000D+00 0.504D+00 0.496D+00 Coeff: -0.128D-01 0.535D+00 0.477D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.92D-05 MaxDP=3.02D-03 DE= 2.17D-06 OVMax= 2.08D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 9.77D-06 CP: 1.00D+00 1.10D+00 4.91D-01 E= -2856.97526457245 Delta-E= -0.000150729165 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97526457245 IErMin= 4 ErrMin= 1.45D-04 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-05 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: -0.187D-01 0.193D+00 0.273D+00 0.553D+00 Coeff-En: 0.000D+00 0.000D+00 0.461D-01 0.954D+00 Coeff: -0.187D-01 0.193D+00 0.272D+00 0.554D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.33D-06 MaxDP=5.79D-04 DE=-1.51D-04 OVMax= 1.10D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.97528279903 Delta-E= -0.000018226578 Rises=F Damp=F DIIS: error= 6.80D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97528279903 IErMin= 1 ErrMin= 6.80D-05 ErrMax= 6.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-06 BMatP= 8.50D-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=5.33D-06 MaxDP=5.79D-04 DE=-1.82D-05 OVMax= 1.13D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.32D-05 CP: 1.00D+00 E= -2856.97528321432 Delta-E= -0.000000415295 Rises=F Damp=F DIIS: error= 7.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97528321432 IErMin= 1 ErrMin= 6.80D-05 ErrMax= 7.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-06 BMatP= 8.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.510D+00 0.490D+00 Coeff: 0.510D+00 0.490D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.86D-06 MaxDP=5.28D-04 DE=-4.15D-07 OVMax= 1.20D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.80D-06 CP: 1.00D+00 9.67D-01 E= -2856.97528787083 Delta-E= -0.000004656504 Rises=F Damp=F DIIS: error= 4.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97528787083 IErMin= 3 ErrMin= 4.49D-05 ErrMax= 4.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-06 BMatP= 8.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-02 0.376D+00 0.621D+00 Coeff: 0.347D-02 0.376D+00 0.621D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=1.87D-04 DE=-4.66D-06 OVMax= 4.15D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.31D-07 CP: 1.00D+00 9.88D-01 6.35D-01 E= -2856.97529046880 Delta-E= -0.000002597975 Rises=F Damp=F DIIS: error= 8.15D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97529046880 IErMin= 4 ErrMin= 8.15D-06 ErrMax= 8.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-08 BMatP= 3.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-02 0.228D+00 0.388D+00 0.389D+00 Coeff: -0.527D-02 0.228D+00 0.388D+00 0.389D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.24D-07 MaxDP=4.49D-05 DE=-2.60D-06 OVMax= 6.29D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 9.89D-01 6.37D-01 4.59D-01 E= -2856.97529053638 Delta-E= -0.000000067575 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97529053638 IErMin= 5 ErrMin= 1.46D-06 ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-09 BMatP= 9.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-02 0.120D+00 0.205D+00 0.231D+00 0.447D+00 Coeff: -0.324D-02 0.120D+00 0.205D+00 0.231D+00 0.447D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.92D-08 MaxDP=9.50D-06 DE=-6.76D-08 OVMax= 1.49D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.54D-08 CP: 1.00D+00 9.89D-01 6.38D-01 4.77D-01 7.31D-01 E= -2856.97529053906 Delta-E= -0.000000002681 Rises=F Damp=F DIIS: error= 4.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97529053906 IErMin= 6 ErrMin= 4.69D-07 ErrMax= 4.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-10 BMatP= 2.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.815D-03 0.253D-01 0.434D-01 0.576D-01 0.246D+00 0.629D+00 Coeff: -0.815D-03 0.253D-01 0.434D-01 0.576D-01 0.246D+00 0.629D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=2.35D-06 DE=-2.68D-09 OVMax= 4.30D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.88D-08 CP: 1.00D+00 9.89D-01 6.38D-01 4.77D-01 7.73D-01 CP: 8.35D-01 E= -2856.97529053873 Delta-E= 0.000000000333 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.97529053906 IErMin= 7 ErrMin= 1.63D-07 ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-11 BMatP= 2.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-04-0.228D-02-0.376D-02 0.391D-03 0.783D-01 0.362D+00 Coeff-Com: 0.566D+00 Coeff: -0.177D-04-0.228D-02-0.376D-02 0.391D-03 0.783D-01 0.362D+00 Coeff: 0.566D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=8.66D-09 MaxDP=6.17D-07 DE= 3.33D-10 OVMax= 9.63D-07 SCF Done: E(RB3LYP) = -2856.97529054 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0086 KE= 2.832519437021D+03 PE=-2.216991565726D+04 EE= 8.741371476562D+03 Leave Link 502 at Sat Mar 29 19:12:52 2014, MaxMem= 1048576000 cpu: 1380.1 (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 19:12:52 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 19:12:52 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 19:13:46 2014, MaxMem= 1048576000 cpu: 427.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.18661903D-01-8.03472149D-01 4.78249145D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173195 0.000290416 -0.000293903 2 6 0.000360025 0.000016480 -0.000432954 3 6 0.000232999 0.000012823 -0.000226723 4 6 -0.000145795 0.000196630 -0.000057696 5 6 0.000035998 -0.000188530 -0.000023322 6 1 0.000006716 0.000018470 -0.000160076 7 1 0.000045687 -0.000111033 -0.000013577 8 1 -0.000050822 0.000018598 0.000003240 9 1 -0.000088100 -0.000132055 0.000232121 10 8 0.000464147 0.000305066 0.000156305 11 8 0.000516192 -0.000315440 0.000510010 12 8 -0.000251854 -0.000056639 0.000001520 13 1 0.000159749 0.000113432 0.000006033 14 8 -0.000199519 -0.000121751 0.000031758 15 1 0.000016393 0.000033686 -0.000040725 16 6 -0.001079770 -0.000678501 -0.000584052 17 8 0.000163977 -0.000264554 0.001016877 18 8 0.000526515 0.000511506 -0.000222082 19 6 0.000615347 0.000552434 0.000071998 20 1 -0.000107610 -0.000217420 0.000613419 21 1 0.000297610 -0.000064433 0.000011524 22 1 -0.000228345 -0.000262360 0.000096194 23 6 -0.000226289 0.000035694 -0.000016900 24 6 -0.000052352 0.001049565 -0.000872313 25 6 0.000490219 -0.000216596 0.000388186 26 6 -0.000517505 0.000254010 -0.000029446 27 6 0.000113794 0.000405855 -0.000083647 28 1 0.000146969 -0.000104713 0.000071742 29 1 -0.000114931 -0.000019952 -0.000200280 30 1 0.000047900 -0.000515155 0.000174285 31 1 -0.000173234 -0.000004964 -0.000171547 32 1 -0.000551938 -0.000018381 0.000018441 33 8 0.000660888 -0.000353088 0.000590208 34 8 -0.000142783 -0.000374553 0.000106483 35 8 -0.000181760 -0.000475398 0.000050610 36 1 -0.000044327 0.000343797 -0.000251566 37 8 -0.000194517 0.000250937 -0.000125185 38 1 -0.000066658 -0.000062326 -0.000239168 39 6 -0.000171831 0.000157032 -0.000609674 40 8 0.000186339 -0.000098003 -0.000149322 41 8 0.000019631 0.000068080 0.000516884 42 6 0.000061453 0.000124869 0.000162103 43 1 -0.000012116 -0.000046347 0.000006682 44 1 -0.000048186 -0.000014945 -0.000013716 45 1 0.000023449 -0.000002982 -0.000023334 46 6 -0.000843692 -0.000884391 0.000941294 47 6 -0.000656573 -0.000004807 -0.000828522 48 6 0.000047713 0.000524720 0.000871045 49 6 -0.000311815 0.000388573 -0.000153511 50 6 -0.000760256 -0.000558591 -0.000285665 51 1 0.000508945 0.000339053 0.000212513 52 1 -0.000088089 -0.000134414 0.000004198 53 1 0.000238290 -0.000174021 -0.000074740 54 1 -0.000025771 0.000161588 0.000083900 55 1 -0.000103476 -0.000416226 0.000065844 56 8 0.000765358 0.000432766 -0.000045604 57 8 -0.000109785 -0.000019728 0.000144417 58 8 0.001020659 -0.000405478 -0.000360510 59 1 -0.000396698 0.000295775 -0.000114281 60 8 -0.000491999 -0.000717260 0.000408331 61 1 0.000062412 0.000756059 -0.000004253 62 6 0.002871918 0.000195354 -0.001422155 63 8 -0.000577887 0.000531197 0.001074712 64 8 -0.001109149 -0.000006149 -0.000065238 65 6 0.000858086 -0.000478397 0.000527793 66 1 -0.000488600 0.000136219 -0.000160144 67 1 -0.000324997 -0.000044358 -0.000221246 68 1 -0.000151828 -0.000007340 0.000031243 69 6 -0.000032855 -0.000009792 -0.000479956 70 6 0.000299490 -0.001141251 -0.000662049 71 6 -0.000916900 0.000932987 -0.000062320 72 6 -0.000088367 0.000257512 -0.000311441 73 6 0.000626698 -0.000228577 -0.000173631 74 1 0.000019340 -0.000056464 0.000039537 75 1 0.000034078 -0.000471020 0.000035331 76 1 0.000072554 -0.000349096 0.000116061 77 1 -0.000305613 0.000157547 0.000052056 78 1 0.000191372 -0.000089153 -0.000262513 79 8 -0.000157578 0.000325471 0.000175148 80 8 -0.000531523 0.000009926 -0.000544466 81 1 0.000351854 -0.000231670 0.000569943 82 8 -0.000936299 0.000555112 0.001517395 83 1 0.000312018 -0.000040997 -0.000076632 84 8 0.000149781 0.000326229 -0.000328049 85 1 0.000338055 0.000372602 -0.000339327 86 6 -0.000376869 -0.000760270 0.000781346 87 8 0.000385078 0.000154931 -0.000574703 88 8 0.000281916 0.000563674 -0.000068849 89 1 -0.000017557 -0.000227102 -0.000027719 ------------------------------------------------------------------- Cartesian Forces: Max 0.002871918 RMS 0.000438640 Leave Link 716 at Sat Mar 29 19:13:46 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002438263 RMS 0.000405469 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 = .40547D-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= -2.82D-04 DEPred=-2.89D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 4.27D-01 DXNew= 2.6110D+00 1.2797D+00 Trust test= 9.77D-01 RLast= 4.27D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 0 1 0 1 1 0 0 0 -1 1 1 1 1 0 -1 0 ITU= 0 1 0 Eigenvalues --- 0.00122 0.00188 0.00331 0.00457 0.00502 Eigenvalues --- 0.00537 0.00547 0.00570 0.00593 0.00606 Eigenvalues --- 0.00648 0.00713 0.01013 0.01050 0.01132 Eigenvalues --- 0.01254 0.01274 0.01280 0.01344 0.01369 Eigenvalues --- 0.01400 0.01412 0.01437 0.01481 0.01514 Eigenvalues --- 0.01537 0.01545 0.01575 0.01592 0.01639 Eigenvalues --- 0.01715 0.01813 0.01911 0.01974 0.02099 Eigenvalues --- 0.02165 0.02230 0.02242 0.02304 0.02591 Eigenvalues --- 0.02915 0.02983 0.03039 0.03342 0.03607 Eigenvalues --- 0.03708 0.03909 0.04075 0.04264 0.04357 Eigenvalues --- 0.04398 0.04472 0.04540 0.04620 0.04635 Eigenvalues --- 0.04675 0.04850 0.04888 0.04896 0.04929 Eigenvalues --- 0.05004 0.05060 0.05104 0.05245 0.05362 Eigenvalues --- 0.05464 0.05467 0.05618 0.05729 0.05768 Eigenvalues --- 0.05839 0.05931 0.06050 0.06178 0.06393 Eigenvalues --- 0.06505 0.06586 0.06623 0.06668 0.06759 Eigenvalues --- 0.06838 0.06937 0.07047 0.07126 0.07177 Eigenvalues --- 0.07349 0.07406 0.07490 0.07749 0.07827 Eigenvalues --- 0.08160 0.08393 0.08615 0.09023 0.09429 Eigenvalues --- 0.09480 0.09678 0.09731 0.10177 0.10244 Eigenvalues --- 0.10316 0.10698 0.10746 0.10760 0.10878 Eigenvalues --- 0.11611 0.11674 0.11840 0.12387 0.12670 Eigenvalues --- 0.13499 0.14933 0.15177 0.15462 0.15753 Eigenvalues --- 0.15879 0.15922 0.15960 0.15994 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16008 0.16016 0.16026 0.16076 0.16169 Eigenvalues --- 0.16214 0.16313 0.16438 0.16616 0.16773 Eigenvalues --- 0.16874 0.17186 0.17500 0.17799 0.18681 Eigenvalues --- 0.18833 0.19404 0.19509 0.19703 0.20039 Eigenvalues --- 0.20296 0.20444 0.20482 0.20791 0.21525 Eigenvalues --- 0.22113 0.22834 0.23553 0.23863 0.24317 Eigenvalues --- 0.24732 0.24988 0.25009 0.25035 0.25138 Eigenvalues --- 0.25178 0.25307 0.25509 0.25727 0.25988 Eigenvalues --- 0.26109 0.26375 0.26660 0.27014 0.27309 Eigenvalues --- 0.27417 0.27575 0.27724 0.27889 0.28045 Eigenvalues --- 0.28215 0.28593 0.28684 0.30079 0.30199 Eigenvalues --- 0.30417 0.30516 0.30621 0.30700 0.30716 Eigenvalues --- 0.30763 0.30820 0.30855 0.30876 0.30890 Eigenvalues --- 0.31014 0.31055 0.31115 0.31139 0.31148 Eigenvalues --- 0.31184 0.31423 0.31520 0.31597 0.31655 Eigenvalues --- 0.31756 0.31786 0.31858 0.31894 0.31915 Eigenvalues --- 0.31938 0.31947 0.32329 0.32591 0.33375 Eigenvalues --- 0.33528 0.33869 0.35696 0.36771 0.37736 Eigenvalues --- 0.37855 0.38490 0.38920 0.40089 0.40386 Eigenvalues --- 0.40783 0.41037 0.41225 0.41338 0.41842 Eigenvalues --- 0.42266 0.42313 0.42664 0.42793 0.42984 Eigenvalues --- 0.43331 0.43776 0.44143 0.44190 0.44615 Eigenvalues --- 0.44701 0.45028 0.45852 0.46778 0.47178 Eigenvalues --- 0.48139 0.51969 0.52712 0.52936 0.53075 Eigenvalues --- 0.53192 0.53242 0.53467 0.53632 0.53834 Eigenvalues --- 0.54001 0.54027 0.54092 0.54234 0.54390 Eigenvalues --- 0.54412 0.76488 0.89556 0.89817 0.90308 Eigenvalues --- 0.91560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.94351633D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.05D-04 SmlDif= 1.00D-05 RMS Error= 0.1423844786D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.92884 0.12464 -0.19048 -0.48666 0.62366 Iteration 1 RMS(Cart)= 0.08795187 RMS(Int)= 0.00164071 Iteration 2 RMS(Cart)= 0.00313538 RMS(Int)= 0.00007466 Iteration 3 RMS(Cart)= 0.00000676 RMS(Int)= 0.00007453 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007453 ITry= 1 IFail=0 DXMaxC= 5.99D-01 DCOld= 1.00D+10 DXMaxT= 1.55D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53884 0.00032 0.00004 0.00032 0.00037 2.53921 R2 2.58887 0.00013 0.00041 0.00091 0.00132 2.59019 R3 2.85215 0.00067 0.00032 0.00045 0.00077 2.85293 R4 2.89098 0.00019 -0.00001 0.00059 0.00059 2.89157 R5 2.06947 0.00019 0.00031 0.00020 0.00051 2.06999 R6 2.76815 0.00035 0.00046 0.00351 0.00396 2.77211 R7 2.61114 -0.00055 -0.00028 0.00049 0.00021 2.61135 R8 2.90599 0.00020 0.00058 0.00080 0.00138 2.90737 R9 2.06409 0.00012 0.00027 0.00074 0.00101 2.06510 R10 2.67027 0.00004 0.00020 -0.00036 -0.00016 2.67011 R11 2.84482 0.00019 -0.00015 -0.00026 -0.00041 2.84441 R12 2.07821 -0.00007 -0.00006 0.00071 0.00065 2.07885 R13 2.70823 0.00010 0.00030 -0.00044 -0.00014 2.70808 R14 2.05012 0.00005 0.00012 0.00033 0.00046 2.05058 R15 2.71886 -0.00131 -0.00096 0.00067 -0.00030 2.71856 R16 1.83550 0.00002 0.00003 0.00005 0.00008 1.83558 R17 1.83347 -0.00004 0.00001 -0.00007 -0.00006 1.83341 R18 2.53958 0.00194 0.00149 0.00116 0.00264 2.54222 R19 2.28752 -0.00016 0.00006 0.00115 0.00120 2.28872 R20 2.72404 0.00042 0.00052 0.00017 0.00070 2.72474 R21 2.06235 -0.00031 -0.00017 -0.00009 -0.00026 2.06209 R22 2.06307 0.00002 0.00000 0.00024 0.00024 2.06331 R23 2.06683 0.00021 0.00024 0.00146 0.00170 2.06853 R24 2.89496 -0.00007 -0.00036 0.00074 0.00038 2.89534 R25 2.08254 0.00019 -0.00013 0.00051 0.00038 2.08292 R26 2.69411 -0.00002 0.00065 0.00080 0.00145 2.69556 R27 2.88649 -0.00009 -0.00065 -0.00138 -0.00203 2.88446 R28 2.91503 -0.00027 -0.00069 -0.00155 -0.00225 2.91278 R29 2.06422 -0.00023 -0.00001 0.00050 0.00049 2.06471 R30 2.65781 -0.00038 -0.00042 0.00202 0.00160 2.65940 R31 2.70317 -0.00016 0.00008 -0.00438 -0.00431 2.69886 R32 2.91816 -0.00012 -0.00019 -0.00033 -0.00053 2.91762 R33 2.06625 0.00017 0.00025 0.00093 0.00118 2.06744 R34 2.67552 -0.00032 -0.00068 0.00045 -0.00023 2.67529 R35 2.90875 -0.00084 -0.00115 -0.00209 -0.00324 2.90551 R36 2.07343 0.00039 0.00066 0.00103 0.00169 2.07512 R37 2.66703 0.00003 -0.00001 0.00029 0.00028 2.66731 R38 2.06853 -0.00002 0.00004 0.00018 0.00022 2.06875 R39 2.72112 -0.00028 -0.00079 -0.00290 -0.00369 2.71742 R40 1.83790 -0.00032 -0.00021 -0.00066 -0.00086 1.83704 R41 1.84087 0.00016 0.00009 -0.00005 0.00004 1.84091 R42 2.52327 0.00015 0.00034 0.00074 0.00107 2.52435 R43 2.29419 0.00008 0.00018 0.00064 0.00082 2.29501 R44 2.72467 -0.00013 -0.00031 -0.00026 -0.00057 2.72410 R45 2.06494 0.00004 0.00005 0.00041 0.00046 2.06540 R46 2.06459 0.00005 0.00004 0.00045 0.00049 2.06508 R47 2.05883 0.00004 0.00005 0.00051 0.00056 2.05939 R48 2.90734 0.00066 0.00157 0.00003 0.00158 2.90892 R49 2.07095 0.00013 0.00030 0.00051 0.00081 2.07176 R50 2.70089 -0.00078 -0.00072 0.00306 0.00235 2.70324 R51 2.87436 0.00007 0.00035 -0.00069 -0.00035 2.87402 R52 2.94010 -0.00075 -0.00217 0.00223 0.00006 2.94016 R53 2.06335 0.00021 0.00031 0.00114 0.00145 2.06480 R54 2.69262 -0.00036 0.00036 0.00143 0.00179 2.69441 R55 2.66326 -0.00023 -0.00003 -0.00249 -0.00252 2.66074 R56 2.89335 0.00031 0.00042 0.00259 0.00302 2.89637 R57 2.07475 0.00011 0.00009 0.00122 0.00131 2.07606 R58 2.66849 0.00067 0.00048 -0.00023 0.00025 2.66873 R59 2.95508 -0.00018 -0.00014 0.00123 0.00107 2.95616 R60 2.07356 0.00006 -0.00035 -0.00010 -0.00044 2.07312 R61 2.68442 0.00052 0.00060 0.00136 0.00196 2.68639 R62 2.06281 -0.00007 0.00009 0.00023 0.00032 2.06313 R63 2.69667 -0.00065 0.00052 -0.00166 -0.00113 2.69554 R64 1.84232 -0.00048 -0.00044 -0.00022 -0.00066 1.84166 R65 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0.02797 0.01181 -3.11811 Item Value Threshold Converged? Maximum Force 0.002438 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.598988 0.001800 NO RMS Displacement 0.088668 0.001200 NO Predicted change in Energy=-4.655245D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:13:46 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 -7.351398 0.824871 0.861917 2 6 0 -5.556472 -0.016183 -0.498031 3 6 0 -6.369401 0.419334 -1.719034 4 6 0 -7.847267 0.075727 -1.464335 5 6 0 -8.254425 0.534083 -0.089654 6 1 0 -6.017683 -0.145017 -2.586227 7 1 0 -8.445045 0.603080 -2.222451 8 1 0 -9.304142 0.657746 0.155875 9 1 0 -5.731478 -1.075882 -0.282877 10 8 0 -5.995898 0.751353 0.672312 11 8 0 -4.218640 0.273909 -0.686745 12 8 0 -6.191751 1.787781 -2.022768 13 1 0 -6.438680 2.304068 -1.237919 14 8 0 -7.969637 -1.342480 -1.629760 15 1 0 -8.829023 -1.615470 -1.271689 16 6 0 -7.798553 1.337814 2.209563 17 8 0 -7.079435 1.049541 3.309360 18 8 0 -8.786079 2.033112 2.300191 19 6 0 -6.155120 -0.054342 3.387280 20 1 0 -5.154922 0.253965 3.078587 21 1 0 -6.153174 -0.344626 4.439838 22 1 0 -6.495442 -0.900565 2.782066 23 6 0 -2.257047 -1.140003 -0.794112 24 6 0 -0.862820 0.782579 -0.964606 25 6 0 -1.722052 1.578589 0.037360 26 6 0 -2.509340 0.627439 0.964314 27 6 0 -3.253323 -0.421727 0.121851 28 1 0 -1.520539 -1.664782 -0.163970 29 1 0 -2.436653 2.172622 -0.540047 30 1 0 -1.796860 0.103208 1.614995 31 1 0 -3.752490 -1.144732 0.774955 32 1 0 -0.463097 1.436250 -1.743516 33 8 0 -1.584202 -0.215033 -1.646413 34 8 0 0.213423 0.231744 -0.204364 35 8 0 -0.922507 2.500531 0.754973 36 1 0 -0.197691 1.986850 1.149669 37 8 0 -3.382587 1.317436 1.832422 38 1 0 -4.165329 1.577066 1.313860 39 6 0 -2.933075 -2.208604 -1.649065 40 8 0 -2.226386 -2.499670 -2.744649 41 8 0 -3.965521 -2.761176 -1.327116 42 6 0 -2.784502 -3.527106 -3.587800 43 1 0 -2.866984 -4.467777 -3.037435 44 1 0 -3.774430 -3.229554 -3.942343 45 1 0 -2.088532 -3.624505 -4.420726 46 6 0 2.584043 0.536484 -0.615032 47 6 0 3.713755 -1.153298 0.590023 48 6 0 3.026071 -2.120983 -0.415657 49 6 0 1.536143 -1.781245 -0.533338 50 6 0 1.327896 -0.287845 -0.949896 51 1 0 3.335608 0.344327 -1.389735 52 1 0 3.112685 -3.135209 -0.002406 53 1 0 1.092439 -2.426291 -1.301814 54 1 0 1.119955 -0.222500 -2.019679 55 1 0 3.658066 -1.545803 1.608215 56 8 0 3.079349 0.121623 0.661241 57 8 0 5.054118 -0.995063 0.188955 58 8 0 3.589768 -2.053138 -1.708731 59 1 0 4.508647 -2.368830 -1.632729 60 8 0 0.936633 -2.068922 0.723126 61 1 0 0.455176 -1.267036 0.986036 62 6 0 2.275799 2.025349 -0.651020 63 8 0 2.454331 2.650107 0.518298 64 8 0 1.901517 2.561537 -1.673162 65 6 0 2.111075 4.059141 0.516798 66 1 0 2.722771 4.594484 -0.212544 67 1 0 1.052849 4.174921 0.276314 68 1 0 2.323180 4.403301 1.529108 69 6 0 7.398937 -1.414415 0.597873 70 6 0 7.499528 0.794853 -0.374425 71 6 0 6.594529 1.442538 0.692005 72 6 0 6.212436 0.436666 1.795128 73 6 0 6.048326 -0.974011 1.211584 74 1 0 7.964807 -1.948592 1.370214 75 1 0 5.676914 1.795381 0.197635 76 1 0 7.049505 0.406805 2.502678 77 1 0 5.765960 -1.674100 2.006817 78 1 0 6.891432 0.397762 -1.195812 79 8 0 8.233027 -0.314066 0.223228 80 8 0 8.415981 1.669123 -0.907446 81 1 0 8.684443 2.266494 -0.185871 82 8 0 7.301025 2.541991 1.251409 83 1 0 6.714106 2.966781 1.898690 84 8 0 5.094796 0.883109 2.537368 85 1 0 4.327569 0.941734 1.931788 86 6 0 7.234358 -2.389322 -0.592877 87 8 0 8.107507 -2.172353 -1.583016 88 8 0 6.434187 -3.298282 -0.613019 89 1 0 8.650889 -1.397362 -1.314665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1283627 0.0229130 0.0212557 Leave Link 202 at Sat Mar 29 19:13:46 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 7751.9728906650 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 19:13:46 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 704 704 704 704 704 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:13:49 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 19:13:49 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_Geom9-213031/Gau-37574.chk" B after Tr= 0.003024 -0.002234 0.005990 Rot= 1.000000 -0.000206 0.000295 0.000100 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= -2856.87519255447 Leave Link 401 at Sat Mar 29 19:13:55 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= 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= -2856.94418861190 DIIS: error= 2.42D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94418861190 IErMin= 1 ErrMin= 2.42D-03 ErrMax= 2.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-02 BMatP= 1.67D-02 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-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=2.69D-04 MaxDP=1.72D-02 OVMax= 1.97D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.69D-04 CP: 1.00D+00 E= -2856.97475451712 Delta-E= -0.030565905219 Rises=F Damp=F DIIS: error= 4.63D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97475451712 IErMin= 2 ErrMin= 4.63D-04 ErrMax= 4.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-04 BMatP= 1.67D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.63D-03 Coeff-Com: -0.457D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.455D-01 0.105D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.29D-05 MaxDP=5.37D-03 DE=-3.06D-02 OVMax= 6.74D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.04D-05 CP: 9.99D-01 1.06D+00 E= -2856.97443223078 Delta-E= 0.000322286342 Rises=F Damp=F DIIS: error= 8.53D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97475451712 IErMin= 2 ErrMin= 4.63D-04 ErrMax= 8.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-03 BMatP= 4.35D-04 IDIUse=3 WtCom= 2.55D-01 WtEn= 7.45D-01 Coeff-Com: -0.504D-01 0.678D+00 0.372D+00 Coeff-En: 0.000D+00 0.634D+00 0.366D+00 Coeff: -0.129D-01 0.645D+00 0.368D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.92D-05 MaxDP=4.91D-03 DE= 3.22D-04 OVMax= 6.05D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.62D-05 CP: 9.99D-01 1.08D+00 4.14D-01 E= -2856.97525239187 Delta-E= -0.000820161085 Rises=F Damp=F DIIS: error= 2.47D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97525239187 IErMin= 4 ErrMin= 2.47D-04 ErrMax= 2.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-05 BMatP= 4.35D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03 Coeff-Com: -0.220D-01 0.248D+00 0.212D+00 0.562D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.220D-01 0.248D+00 0.212D+00 0.563D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=9.00D-06 MaxDP=1.35D-03 DE=-8.20D-04 OVMax= 1.73D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.71D-06 CP: 9.99D-01 1.09D+00 4.64D-01 6.98D-01 E= -2856.97528312870 Delta-E= -0.000030736830 Rises=F Damp=F DIIS: error= 7.84D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97528312870 IErMin= 5 ErrMin= 7.84D-05 ErrMax= 7.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-06 BMatP= 4.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-02 0.481D-01 0.742D-01 0.361D+00 0.522D+00 Coeff: -0.571D-02 0.481D-01 0.742D-01 0.361D+00 0.522D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.16D-06 MaxDP=4.01D-04 DE=-3.07D-05 OVMax= 4.96D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97521913000 Delta-E= 0.000063998701 Rises=F Damp=F DIIS: error= 6.65D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97521913000 IErMin= 1 ErrMin= 6.65D-05 ErrMax= 6.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-06 BMatP= 6.88D-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=3.16D-06 MaxDP=4.01D-04 DE= 6.40D-05 OVMax= 2.59D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.29D-05 CP: 1.00D+00 E= -2856.97522489084 Delta-E= -0.000005760845 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97522489084 IErMin= 2 ErrMin= 1.81D-05 ErrMax= 1.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-07 BMatP= 6.88D-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= 0.205 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=2.53D-04 DE=-5.76D-06 OVMax= 4.24D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.34D-06 CP: 1.00D+00 1.01D+00 E= -2856.97522382706 Delta-E= 0.000001063780 Rises=F Damp=F DIIS: error= 3.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97522489084 IErMin= 2 ErrMin= 1.81D-05 ErrMax= 3.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-06 BMatP= 8.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-02 0.624D+00 0.378D+00 Coeff: -0.170D-02 0.624D+00 0.378D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=1.85D-04 DE= 1.06D-06 OVMax= 3.12D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.19D-07 CP: 1.00D+00 1.01D+00 3.89D-01 E= -2856.97522550083 Delta-E= -0.000001673769 Rises=F Damp=F DIIS: error= 4.58D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97522550083 IErMin= 4 ErrMin= 4.58D-06 ErrMax= 4.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-08 BMatP= 8.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-02 0.367D+00 0.236D+00 0.402D+00 Coeff: -0.502D-02 0.367D+00 0.236D+00 0.402D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=2.45D-05 DE=-1.67D-06 OVMax= 3.94D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 1.01D+00 4.02D-01 5.26D-01 E= -2856.97522553458 Delta-E= -0.000000033750 Rises=F Damp=F DIIS: error= 7.05D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97522553458 IErMin= 5 ErrMin= 7.05D-07 ErrMax= 7.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 4.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-02 0.149D+00 0.970D-01 0.207D+00 0.550D+00 Coeff: -0.244D-02 0.149D+00 0.970D-01 0.207D+00 0.550D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.05D-08 MaxDP=4.09D-06 DE=-3.37D-08 OVMax= 6.06D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.32D-08 CP: 1.00D+00 1.01D+00 3.99D-01 5.35D-01 7.94D-01 E= -2856.97522553582 Delta-E= -0.000000001241 Rises=F Damp=F DIIS: error= 1.99D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97522553582 IErMin= 6 ErrMin= 1.99D-07 ErrMax= 1.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.644D-03 0.318D-01 0.210D-01 0.569D-01 0.281D+00 0.610D+00 Coeff: -0.644D-03 0.318D-01 0.210D-01 0.569D-01 0.281D+00 0.610D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=1.65D-06 DE=-1.24D-09 OVMax= 2.13D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 1.01D+00 3.99D-01 5.40D-01 8.39D-01 CP: 7.98D-01 E= -2856.97522553544 Delta-E= 0.000000000377 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.97522553582 IErMin= 7 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-11 BMatP= 1.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-04-0.177D-02-0.103D-02 0.493D-02 0.895D-01 0.364D+00 Coeff-Com: 0.544D+00 Coeff: -0.436D-04-0.177D-02-0.103D-02 0.493D-02 0.895D-01 0.364D+00 Coeff: 0.544D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.88D-09 MaxDP=8.00D-07 DE= 3.77D-10 OVMax= 1.23D-06 SCF Done: E(RB3LYP) = -2856.97522554 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0086 KE= 2.832501949725D+03 PE=-2.219558189411D+04 EE= 8.754131828185D+03 Leave Link 502 at Sat Mar 29 19:16:57 2014, MaxMem= 1048576000 cpu: 1451.6 (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 19:16:57 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 19:16:57 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 19:17:52 2014, MaxMem= 1048576000 cpu: 432.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.83256387D-01-8.22280625D-01 4.08808923D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001090871 -0.000688325 -0.000071998 2 6 0.000741207 0.000312741 -0.000489559 3 6 0.000005309 0.000104939 0.000109518 4 6 -0.000304728 0.000153109 -0.000399155 5 6 0.000305939 -0.000135518 0.000177895 6 1 0.000012702 0.000110524 0.000264007 7 1 0.000254882 -0.000056017 0.000146582 8 1 0.000122612 0.000071234 -0.000001660 9 1 0.000207016 -0.000191365 0.000104660 10 8 -0.000221051 -0.000676472 0.000093453 11 8 -0.000837247 -0.001700750 -0.000692389 12 8 -0.000191795 -0.000009786 -0.000135529 13 1 0.000131503 0.000091807 -0.000056515 14 8 0.000091093 -0.000195655 -0.000004344 15 1 0.000012427 -0.000008296 0.000010948 16 6 0.000673066 0.002549536 0.000224475 17 8 0.000038612 -0.000545004 -0.000074552 18 8 0.000311712 -0.001255466 0.000044977 19 6 -0.000294605 -0.000181096 -0.000394285 20 1 -0.000255494 0.000385868 0.000068501 21 1 0.000006325 -0.000035926 -0.000130172 22 1 0.000008984 0.000105328 0.000049284 23 6 -0.000052490 0.000101908 -0.000080417 24 6 -0.002074783 -0.000645494 -0.000517359 25 6 0.000475996 0.000592187 0.000237257 26 6 -0.000081150 0.000168124 0.000817589 27 6 0.000325286 0.000666662 0.000341234 28 1 -0.000622057 -0.000155313 0.000115232 29 1 -0.000008816 -0.000303449 0.000279829 30 1 -0.000164894 0.000217122 -0.000084395 31 1 -0.000096600 -0.000163923 -0.000495798 32 1 0.000214073 -0.000103122 0.000145103 33 8 0.000800210 0.000361930 0.000086582 34 8 0.001375242 0.001159957 0.000068792 35 8 0.000176491 -0.000126801 -0.000341536 36 1 0.000298302 0.000224661 0.000188228 37 8 0.000910514 0.000063136 -0.000031314 38 1 -0.000266790 0.000218545 0.000346002 39 6 -0.001268741 -0.000032793 -0.000916510 40 8 0.000157680 -0.000110226 0.000135804 41 8 0.000530215 0.000626947 0.000525564 42 6 0.000035929 0.000006937 0.000085434 43 1 0.000004815 0.000059054 -0.000101866 44 1 0.000104588 -0.000054438 0.000044796 45 1 -0.000124292 -0.000040759 0.000089390 46 6 0.000313422 -0.000221823 0.000953692 47 6 0.000304019 -0.000129703 0.000100261 48 6 0.000347824 0.000092287 0.001554167 49 6 0.000196608 -0.000697565 -0.000912234 50 6 0.000128949 -0.000277004 -0.000168433 51 1 -0.000207765 0.000182438 0.000197068 52 1 0.000020435 0.000354495 -0.000110011 53 1 0.000223872 0.000260574 0.000069171 54 1 -0.000168750 0.000277286 0.000263504 55 1 -0.000188645 -0.000440250 -0.000343737 56 8 -0.000631944 0.000329436 -0.001231671 57 8 -0.000762965 -0.001334853 -0.001009667 58 8 0.000823027 -0.000222338 -0.000768804 59 1 -0.000453234 0.000316990 0.000352010 60 8 -0.000068208 -0.000509048 0.000622287 61 1 -0.000278755 0.000712012 -0.000002308 62 6 -0.000216164 0.000398120 -0.002409184 63 8 -0.000219408 0.000669437 0.001076790 64 8 -0.000324234 -0.000537175 0.000901695 65 6 0.000547197 -0.000717509 0.000292564 66 1 -0.000184238 0.000026274 -0.000171722 67 1 -0.000183418 -0.000066548 0.000192554 68 1 -0.000153643 -0.000093330 -0.000203646 69 6 -0.000844974 0.000435939 -0.000430048 70 6 0.002516037 0.001190778 -0.000617662 71 6 -0.003050071 -0.000208871 0.002056440 72 6 0.000282708 -0.000618094 0.000182244 73 6 0.000469145 0.000236352 0.000819615 74 1 0.000020688 -0.000107126 -0.000450061 75 1 0.000873176 -0.000319820 -0.000077984 76 1 -0.000251006 0.000146920 -0.000458198 77 1 -0.000134450 0.000066765 -0.000239126 78 1 0.000139199 0.000039042 0.000364443 79 8 -0.000622951 -0.000778126 -0.000379071 80 8 -0.000324776 -0.001358408 -0.000918289 81 1 -0.000625297 0.001302637 0.000281875 82 8 0.000680769 0.001540497 -0.000450226 83 1 0.001066024 -0.001600179 -0.000065866 84 8 -0.000200109 0.001002070 0.000244063 85 1 0.000021145 -0.000339716 -0.000018254 86 6 0.000417766 -0.003066430 0.002231544 87 8 0.000465899 0.001521437 -0.000566436 88 8 -0.000063303 0.001672089 -0.000342018 89 1 -0.000075931 -0.000066222 -0.000193111 ------------------------------------------------------------------- Cartesian Forces: Max 0.003066430 RMS 0.000668353 Leave Link 716 at Sat Mar 29 19:17:52 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002298351 RMS 0.000482180 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 = .48218D-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= 6.50D-05 DEPred=-4.66D-04 R=-1.40D-01 Trust test=-1.40D-01 RLast= 4.85D-01 DXMaxT set to 7.76D-01 ITU= -1 1 1 1 1 0 1 0 1 1 0 0 0 -1 1 1 1 1 0 -1 ITU= 0 0 1 0 Eigenvalues --- 0.00119 0.00296 0.00416 0.00468 0.00504 Eigenvalues --- 0.00542 0.00549 0.00570 0.00593 0.00613 Eigenvalues --- 0.00646 0.00712 0.01016 0.01036 0.01131 Eigenvalues --- 0.01255 0.01255 0.01277 0.01348 0.01355 Eigenvalues --- 0.01400 0.01413 0.01431 0.01487 0.01508 Eigenvalues --- 0.01523 0.01545 0.01572 0.01584 0.01622 Eigenvalues --- 0.01795 0.01852 0.01912 0.02026 0.02104 Eigenvalues --- 0.02162 0.02229 0.02243 0.02302 0.02575 Eigenvalues --- 0.02911 0.02992 0.03046 0.03316 0.03620 Eigenvalues --- 0.03709 0.03912 0.04209 0.04265 0.04374 Eigenvalues --- 0.04414 0.04490 0.04534 0.04625 0.04628 Eigenvalues --- 0.04686 0.04834 0.04884 0.04894 0.04934 Eigenvalues --- 0.04996 0.05091 0.05116 0.05232 0.05352 Eigenvalues --- 0.05449 0.05463 0.05605 0.05741 0.05764 Eigenvalues --- 0.05854 0.05920 0.06011 0.06171 0.06380 Eigenvalues --- 0.06486 0.06560 0.06619 0.06665 0.06768 Eigenvalues --- 0.06835 0.06941 0.07054 0.07125 0.07145 Eigenvalues --- 0.07346 0.07412 0.07479 0.07624 0.07885 Eigenvalues --- 0.08230 0.08361 0.08658 0.09042 0.09415 Eigenvalues --- 0.09539 0.09687 0.09715 0.10118 0.10242 Eigenvalues --- 0.10287 0.10699 0.10740 0.10752 0.10875 Eigenvalues --- 0.11441 0.11741 0.11771 0.12240 0.12657 Eigenvalues --- 0.13402 0.14908 0.15135 0.15463 0.15771 Eigenvalues --- 0.15806 0.15915 0.15960 0.15985 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16009 Eigenvalues --- 0.16012 0.16016 0.16030 0.16083 0.16153 Eigenvalues --- 0.16190 0.16292 0.16461 0.16603 0.16787 Eigenvalues --- 0.16944 0.17160 0.17529 0.17897 0.18567 Eigenvalues --- 0.18715 0.19383 0.19496 0.19677 0.19960 Eigenvalues --- 0.20320 0.20421 0.20648 0.20744 0.21672 Eigenvalues --- 0.22228 0.22924 0.23533 0.23866 0.24299 Eigenvalues --- 0.24655 0.24946 0.25009 0.25025 0.25150 Eigenvalues --- 0.25176 0.25326 0.25399 0.25701 0.25823 Eigenvalues --- 0.26119 0.26411 0.26598 0.27014 0.27329 Eigenvalues --- 0.27419 0.27575 0.27709 0.27892 0.28029 Eigenvalues --- 0.28054 0.28530 0.28635 0.29395 0.30185 Eigenvalues --- 0.30414 0.30514 0.30623 0.30683 0.30717 Eigenvalues --- 0.30763 0.30820 0.30825 0.30878 0.30892 Eigenvalues --- 0.31007 0.31049 0.31106 0.31138 0.31149 Eigenvalues --- 0.31181 0.31383 0.31512 0.31599 0.31636 Eigenvalues --- 0.31748 0.31787 0.31869 0.31895 0.31918 Eigenvalues --- 0.31939 0.31947 0.32240 0.32585 0.33387 Eigenvalues --- 0.33548 0.34535 0.36238 0.37205 0.37685 Eigenvalues --- 0.37842 0.38524 0.38779 0.40086 0.40327 Eigenvalues --- 0.40780 0.40991 0.41227 0.41358 0.41802 Eigenvalues --- 0.42278 0.42333 0.42662 0.42793 0.43016 Eigenvalues --- 0.43254 0.43638 0.44147 0.44189 0.44614 Eigenvalues --- 0.44716 0.45012 0.45920 0.46805 0.47649 Eigenvalues --- 0.48942 0.51885 0.52601 0.52797 0.53070 Eigenvalues --- 0.53236 0.53266 0.53477 0.53629 0.53872 Eigenvalues --- 0.54008 0.54048 0.54158 0.54275 0.54392 Eigenvalues --- 0.54752 0.76612 0.89546 0.89823 0.90267 Eigenvalues --- 0.91931 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.63484806D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.18D-04 SmlDif= 1.00D-05 RMS Error= 0.1502093109D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.44344 0.62558 -0.26741 0.14226 0.05613 Iteration 1 RMS(Cart)= 0.04203741 RMS(Int)= 0.00148546 Iteration 2 RMS(Cart)= 0.00155456 RMS(Int)= 0.00004274 Iteration 3 RMS(Cart)= 0.00000478 RMS(Int)= 0.00004257 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004257 ITry= 1 IFail=0 DXMaxC= 3.07D-01 DCOld= 1.00D+10 DXMaxT= 7.76D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53921 -0.00034 -0.00021 0.00027 0.00005 2.53926 R2 2.59019 0.00012 -0.00050 -0.00003 -0.00052 2.58967 R3 2.85293 0.00001 -0.00035 0.00167 0.00132 2.85425 R4 2.89157 -0.00003 -0.00011 0.00048 0.00037 2.89194 R5 2.06999 0.00017 -0.00023 0.00097 0.00074 2.07073 R6 2.77211 -0.00019 -0.00209 0.00116 -0.00092 2.77119 R7 2.61135 -0.00059 -0.00005 -0.00115 -0.00119 2.61016 R8 2.90737 0.00001 -0.00047 0.00037 -0.00010 2.90727 R9 2.06510 -0.00026 -0.00052 0.00038 -0.00013 2.06497 R10 2.67011 0.00011 0.00013 -0.00024 -0.00012 2.67000 R11 2.84441 0.00011 0.00026 0.00024 0.00050 2.84491 R12 2.07885 -0.00027 -0.00045 -0.00001 -0.00046 2.07839 R13 2.70808 0.00019 0.00012 0.00019 0.00031 2.70839 R14 2.05058 -0.00011 -0.00024 0.00018 -0.00007 2.05051 R15 2.71856 -0.00004 -0.00025 -0.00195 -0.00220 2.71636 R16 1.83558 -0.00003 -0.00004 -0.00003 -0.00007 1.83551 R17 1.83341 0.00000 0.00002 -0.00015 -0.00013 1.83328 R18 2.54222 -0.00060 -0.00105 0.00245 0.00140 2.54362 R19 2.28872 -0.00097 -0.00064 -0.00027 -0.00091 2.28782 R20 2.72474 -0.00057 -0.00014 -0.00026 -0.00040 2.72434 R21 2.06209 -0.00014 0.00013 -0.00082 -0.00068 2.06141 R22 2.06331 -0.00012 -0.00007 0.00028 0.00021 2.06352 R23 2.06853 -0.00011 -0.00081 0.00076 -0.00005 2.06849 R24 2.89534 -0.00084 -0.00041 -0.00072 -0.00113 2.89421 R25 2.08292 -0.00028 -0.00010 0.00010 0.00000 2.08292 R26 2.69556 0.00012 -0.00094 0.00017 -0.00076 2.69480 R27 2.88446 0.00001 0.00119 -0.00030 0.00089 2.88534 R28 2.91278 0.00000 0.00119 -0.00070 0.00049 2.91327 R29 2.06471 -0.00009 -0.00047 -0.00003 -0.00050 2.06421 R30 2.65940 -0.00042 -0.00134 0.00028 -0.00106 2.65834 R31 2.69886 0.00082 0.00278 0.00018 0.00297 2.70183 R32 2.91762 0.00024 0.00015 0.00002 0.00016 2.91779 R33 2.06744 -0.00031 -0.00048 0.00050 0.00001 2.06745 R34 2.67529 0.00025 -0.00018 -0.00063 -0.00082 2.67448 R35 2.90551 0.00173 0.00161 0.00048 0.00209 2.90761 R36 2.07512 -0.00026 -0.00071 0.00081 0.00009 2.07521 R37 2.66731 -0.00007 -0.00034 -0.00013 -0.00047 2.66684 R38 2.06875 -0.00014 -0.00016 0.00012 -0.00004 2.06871 R39 2.71742 -0.00007 0.00222 -0.00074 0.00149 2.71891 R40 1.83704 0.00018 0.00031 -0.00034 -0.00003 1.83701 R41 1.84091 0.00009 -0.00001 0.00030 0.00029 1.84120 R42 2.52435 -0.00008 -0.00056 0.00033 -0.00023 2.52412 R43 2.29501 -0.00060 -0.00048 0.00002 -0.00046 2.29455 R44 2.72410 -0.00006 0.00028 -0.00031 -0.00003 2.72407 R45 2.06540 -0.00010 -0.00024 0.00028 0.00004 2.06544 R46 2.06508 -0.00012 -0.00027 0.00030 0.00003 2.06511 R47 2.05939 -0.00014 -0.00032 0.00030 -0.00002 2.05938 R48 2.90892 -0.00095 -0.00081 0.00101 0.00020 2.90912 R49 2.07176 -0.00031 -0.00025 0.00030 0.00004 2.07181 R50 2.70324 -0.00056 -0.00179 -0.00068 -0.00248 2.70076 R51 2.87402 -0.00016 0.00036 0.00037 0.00073 2.87475 R52 2.94016 -0.00101 -0.00065 -0.00365 -0.00429 2.93586 R53 2.06480 -0.00015 -0.00071 0.00076 0.00005 2.06485 R54 2.69441 0.00086 -0.00108 0.00068 -0.00039 2.69402 R55 2.66074 -0.00007 0.00149 -0.00082 0.00067 2.66141 R56 2.89637 0.00030 -0.00163 0.00085 -0.00079 2.89559 R57 2.07606 -0.00037 -0.00071 0.00044 -0.00027 2.07579 R58 2.66873 0.00053 0.00055 0.00102 0.00158 2.67031 R59 2.95616 0.00023 -0.00015 -0.00014 -0.00028 2.95588 R60 2.07312 -0.00029 0.00029 0.00053 0.00082 2.07394 R61 2.68639 0.00065 -0.00084 0.00161 0.00077 2.68716 R62 2.06313 -0.00021 -0.00035 -0.00007 -0.00042 2.06271 R63 2.69554 0.00124 0.00102 -0.00074 0.00029 2.69582 R64 1.84166 -0.00050 0.00012 -0.00097 -0.00084 1.84082 R65 1.83600 0.00072 0.00072 0.00131 0.00203 1.83802 R66 2.52793 0.00093 0.00002 0.00218 0.00221 2.53013 R67 2.29301 -0.00090 -0.00066 0.00045 -0.00021 2.29280 R68 2.74056 -0.00083 -0.00145 -0.00013 -0.00158 2.73898 R69 2.06379 0.00002 0.00001 0.00003 0.00003 2.06382 R70 2.06238 0.00013 0.00008 0.00083 0.00091 2.06330 R71 2.05989 -0.00025 -0.00025 0.00000 -0.00025 2.05964 R72 2.92434 0.00016 -0.00045 0.00117 0.00069 2.92503 R73 2.07187 -0.00025 -0.00044 0.00035 -0.00009 2.07178 R74 2.70359 0.00006 0.00003 0.00000 0.00000 2.70359 R75 2.92475 -0.00099 -0.00045 -0.00107 -0.00151 2.92324 R76 2.91275 0.00078 -0.00207 0.00393 0.00192 2.91467 R77 2.07194 -0.00036 -0.00047 0.00052 0.00005 2.07198 R78 2.75467 0.00005 0.00086 0.00062 0.00142 2.75609 R79 2.59681 -0.00042 -0.00151 -0.00123 -0.00274 2.59406 R80 2.91205 -0.00035 0.00236 -0.00429 -0.00184 2.91021 R81 2.07949 -0.00080 -0.00101 -0.00039 -0.00140 2.07808 R82 2.68638 0.00062 0.00339 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-0.00927 -0.00690 0.94583 D102 3.06748 -0.00026 0.00064 -0.00812 -0.00749 3.05999 D103 3.10305 0.00085 0.00535 -0.01288 -0.00754 3.09551 D104 -1.11332 -0.00012 0.00382 -0.01062 -0.00680 -1.12012 D105 1.00143 -0.00017 0.00208 -0.00947 -0.00739 0.99404 D106 1.07862 0.00077 0.00646 -0.01243 -0.00598 1.07264 D107 -3.13775 -0.00019 0.00494 -0.01018 -0.00524 3.14020 D108 -1.02300 -0.00025 0.00320 -0.00903 -0.00583 -1.02882 D109 1.35443 0.00007 -0.00693 0.00350 -0.00343 1.35099 D110 -0.81121 0.00003 -0.00857 0.00235 -0.00621 -0.81742 D111 -2.86252 -0.00007 -0.00866 0.00394 -0.00472 -2.86724 D112 2.03469 0.00023 -0.01782 0.02748 0.00966 2.04436 D113 -2.15867 0.00017 -0.01440 0.02803 0.01363 -2.14504 D114 -0.06271 0.00069 -0.01697 0.02713 0.01017 -0.05254 D115 3.11531 -0.00026 -0.00137 -0.01009 -0.01147 3.10384 D116 0.02555 0.00007 0.00127 0.00483 0.00611 0.03166 D117 -1.05808 -0.00001 0.00076 -0.00014 0.00062 -1.05746 D118 1.04982 -0.00002 0.00074 -0.00016 0.00058 1.05041 D119 3.13619 -0.00001 0.00076 -0.00018 0.00058 3.13677 D120 -2.84619 0.00073 0.01423 0.00208 0.01630 -2.82989 D121 1.36999 0.00013 0.01225 0.00374 0.01599 1.38599 D122 -0.74732 -0.00002 0.01217 0.00165 0.01382 -0.73349 D123 1.35209 0.00080 0.01268 0.00113 0.01381 1.36590 D124 -0.71491 0.00020 0.01070 0.00280 0.01350 -0.70141 D125 -2.83222 0.00005 0.01062 0.00071 0.01133 -2.82089 D126 -0.80336 0.00084 0.01203 0.00170 0.01373 -0.78963 D127 -2.87036 0.00024 0.01005 0.00337 0.01341 -2.85694 D128 1.29552 0.00009 0.00997 0.00128 0.01124 1.30676 D129 1.28858 0.00003 -0.00876 -0.00677 -0.01553 1.27305 D130 -0.77612 -0.00024 -0.00845 -0.00860 -0.01704 -0.79316 D131 -2.85302 -0.00131 -0.01017 -0.00615 -0.01633 -2.86935 D132 2.06441 -0.00031 0.01087 -0.00710 0.00377 2.06818 D133 -1.07632 0.00042 0.00213 0.02323 0.02536 -1.05096 D134 -2.16433 -0.00044 0.00725 -0.00641 0.00084 -2.16349 D135 0.97813 0.00030 -0.00149 0.02392 0.02243 1.00056 D136 -0.05754 0.00003 0.00932 -0.00851 0.00081 -0.05674 D137 3.08491 0.00076 0.00058 0.02182 0.02239 3.10731 D138 1.54796 0.00010 -0.00150 0.00407 0.00257 1.55053 D139 -0.49874 0.00007 -0.00250 0.00512 0.00261 -0.49613 D140 -2.63406 0.00030 -0.00204 0.00778 0.00574 -2.62832 D141 -0.49580 0.00018 -0.00261 0.00280 0.00019 -0.49561 D142 -2.54250 0.00015 -0.00361 0.00385 0.00024 -2.54226 D143 1.60536 0.00038 -0.00315 0.00651 0.00337 1.60873 D144 -2.61612 -0.00019 -0.00220 0.00172 -0.00047 -2.61658 D145 1.62037 -0.00022 -0.00321 0.00278 -0.00042 1.61995 D146 -0.51495 0.00000 -0.00274 0.00544 0.00270 -0.51225 D147 -0.62439 -0.00001 0.00341 0.00269 0.00611 -0.61828 D148 -2.73169 0.00045 0.00416 0.00383 0.00800 -2.72369 D149 1.47750 -0.00058 0.00315 0.00205 0.00521 1.48271 D150 -2.42935 0.00076 0.02616 -0.01922 0.00694 -2.42241 D151 -0.30887 -0.00002 0.02398 -0.02384 0.00014 -0.30873 D152 1.69758 0.00106 0.02544 -0.02188 0.00356 1.70114 D153 0.98266 -0.00005 0.00451 -0.00594 -0.00142 0.98124 D154 3.06819 0.00000 0.00308 -0.00584 -0.00275 3.06544 D155 -1.15739 0.00029 0.00957 -0.00446 0.00513 -1.15226 D156 3.02022 -0.00011 0.00409 -0.00694 -0.00285 3.01737 D157 -1.17744 -0.00006 0.00266 -0.00684 -0.00418 -1.18162 D158 0.88017 0.00023 0.00915 -0.00546 0.00370 0.88387 D159 -1.16836 0.00004 0.00494 -0.00688 -0.00194 -1.17030 D160 0.91716 0.00009 0.00351 -0.00678 -0.00327 0.91390 D161 2.97477 0.00037 0.01000 -0.00540 0.00461 2.97939 D162 1.12949 -0.00029 0.01144 -0.01645 -0.00501 1.12447 D163 -3.03179 -0.00013 0.01001 -0.01401 -0.00401 -3.03580 D164 -0.96902 0.00003 0.01210 -0.01377 -0.00167 -0.97069 D165 -2.44795 0.00047 -0.01277 0.00221 -0.01055 -2.45850 D166 -0.37055 -0.00005 -0.00907 0.00253 -0.00654 -0.37709 D167 1.74238 0.00018 -0.00897 0.00428 -0.00469 1.73770 D168 1.75244 0.00037 -0.01438 0.00246 -0.01191 1.74053 D169 -2.45335 -0.00015 -0.01068 0.00278 -0.00789 -2.46124 D170 -0.34042 0.00008 -0.01058 0.00453 -0.00604 -0.34646 D171 -0.35464 0.00041 -0.01995 0.00202 -0.01793 -0.37257 D172 1.72276 -0.00011 -0.01626 0.00234 -0.01391 1.70884 D173 -2.44749 0.00012 -0.01615 0.00409 -0.01206 -2.45956 D174 2.22877 -0.00009 0.06626 -0.00073 0.06553 2.29430 D175 0.09603 -0.00005 0.07161 -0.00219 0.06941 0.16543 D176 -2.00574 0.00012 0.07076 -0.00127 0.06950 -1.93624 D177 2.71199 0.00033 -0.00616 0.00621 -0.00002 2.71197 D178 -1.48680 -0.00014 -0.00241 0.00168 -0.00067 -1.48747 D179 0.63108 0.00045 -0.00231 0.00211 -0.00020 0.63089 D180 -3.09824 0.00099 -0.00565 0.01603 0.01038 -3.08785 D181 0.04245 0.00022 0.00348 -0.01564 -0.01215 0.03030 D182 -1.04799 0.00034 0.02069 -0.00035 0.02033 -1.02765 D183 1.06726 0.00032 0.02085 -0.00308 0.01777 1.08503 D184 -3.13297 0.00004 0.02033 -0.00351 0.01682 -3.11615 D185 -2.57172 0.00064 -0.00493 0.00892 0.00402 -2.56770 D186 1.59961 -0.00025 -0.00752 0.00935 0.00181 1.60141 D187 -0.49057 0.00005 -0.00781 0.01037 0.00257 -0.48800 D188 1.69053 0.00042 -0.00871 0.01202 0.00331 1.69384 D189 -0.42133 -0.00047 -0.01130 0.01246 0.00111 -0.42022 D190 -2.51151 -0.00017 -0.01159 0.01347 0.00187 -2.50964 D191 -0.51158 0.00072 -0.00419 0.00765 0.00347 -0.50811 D192 -2.62344 -0.00017 -0.00678 0.00808 0.00126 -2.62218 D193 1.56957 0.00012 -0.00707 0.00910 0.00202 1.57159 D194 -0.68962 0.00009 0.01329 -0.01451 -0.00125 -0.69087 D195 -2.74219 -0.00016 0.00949 -0.01149 -0.00204 -2.74424 D196 1.53891 0.00039 0.00881 -0.00921 -0.00042 1.53849 D197 2.47062 -0.00057 -0.01716 0.00826 -0.00885 2.46177 D198 -0.72203 0.00056 0.00276 0.01605 0.01885 -0.70317 D199 -1.74035 -0.00036 -0.01614 0.00725 -0.00890 -1.74925 D200 1.35018 0.00077 0.00378 0.01503 0.01881 1.36899 D201 0.24076 -0.00083 -0.01542 0.00528 -0.01018 0.23057 D202 -2.95189 0.00030 0.00450 0.01306 0.01752 -2.93437 D203 1.61196 -0.00048 -0.03945 0.02468 -0.01469 1.59727 D204 -0.47894 -0.00031 -0.04389 0.02909 -0.01480 -0.49374 D205 -2.55667 -0.00025 -0.03740 0.02342 -0.01390 -2.57057 D206 -0.45940 0.00003 -0.03443 0.02723 -0.00718 -0.46658 D207 -2.55030 0.00020 -0.03887 0.03163 -0.00729 -2.55759 D208 1.65516 0.00026 -0.03239 0.02597 -0.00640 1.64877 D209 -2.55872 -0.00078 -0.03665 0.02394 -0.01268 -2.57140 D210 1.63356 -0.00061 -0.04109 0.02834 -0.01278 1.62078 D211 -0.44416 -0.00055 -0.03460 0.02268 -0.01189 -0.45605 D212 1.17619 -0.00028 0.00970 -0.00555 0.00433 1.18052 D213 -0.91750 0.00003 0.01473 -0.00501 0.00978 -0.90773 D214 -2.95287 0.00006 0.00976 -0.00152 0.00836 -2.94451 D215 0.61313 -0.00090 -0.03904 -0.00154 -0.04049 0.57264 D216 2.74656 -0.00076 -0.03904 -0.00087 -0.03987 2.70668 D217 -1.50058 -0.00047 -0.03709 -0.00477 -0.04199 -1.54257 D218 -0.60410 0.00003 0.03646 -0.03099 0.00544 -0.59866 D219 1.43596 -0.00016 0.03585 -0.03233 0.00355 1.43951 D220 -2.83626 -0.00039 0.03576 -0.03559 0.00018 -2.83608 D221 1.48017 0.00016 0.03940 -0.03474 0.00468 1.48485 D222 -2.76296 -0.00002 0.03879 -0.03607 0.00279 -2.76017 D223 -0.75199 -0.00026 0.03870 -0.03933 -0.00058 -0.75257 D224 -2.69324 0.00091 0.04468 -0.03404 0.01060 -2.68264 D225 -0.65318 0.00072 0.04407 -0.03537 0.00871 -0.64448 D226 1.35778 0.00049 0.04398 -0.03863 0.00534 1.36312 D227 3.10519 0.00050 -0.01261 0.19830 0.18548 -2.99251 D228 -1.04999 0.00082 -0.01241 0.19593 0.18371 -0.86628 D229 1.04764 0.00094 -0.00562 0.19423 0.18864 1.23627 D230 -1.01743 0.00053 -0.01441 0.01158 -0.00278 -1.02021 D231 1.06753 -0.00001 -0.01447 0.01171 -0.00264 1.06489 D232 -3.13067 0.00005 -0.01481 0.01219 -0.00255 -3.13322 D233 -3.05012 0.00057 -0.01178 0.00941 -0.00240 -3.05252 D234 -0.96516 0.00003 -0.01184 0.00954 -0.00226 -0.96742 D235 1.11983 0.00009 -0.01218 0.01003 -0.00217 1.11766 D236 1.19122 0.00031 -0.01071 0.00630 -0.00439 1.18683 D237 -3.00701 -0.00023 -0.01077 0.00643 -0.00426 -3.01127 D238 -0.92202 -0.00017 -0.01111 0.00691 -0.00416 -0.92618 D239 1.09835 0.00031 0.01548 -0.00657 0.00900 1.10735 D240 -1.10383 0.00017 0.01174 -0.00603 0.00561 -1.09822 D241 3.12030 0.00007 0.01304 -0.00763 0.00542 3.12572 D242 -0.02697 0.00047 0.00853 0.00517 0.01370 -0.01328 D243 -3.11811 -0.00064 -0.01114 -0.00255 -0.01368 -3.13180 Item Value Threshold Converged? Maximum Force 0.002298 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.306772 0.001800 NO RMS Displacement 0.042187 0.001200 NO Predicted change in Energy=-5.623767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:17:52 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 -7.367474 0.814074 0.834427 2 6 0 -5.563658 -0.038223 -0.508683 3 6 0 -6.379146 0.369309 -1.737854 4 6 0 -7.854376 0.018149 -1.478522 5 6 0 -8.266852 0.501222 -0.113635 6 1 0 -6.021211 -0.207978 -2.593827 7 1 0 -8.454918 0.524715 -2.248186 8 1 0 -9.317381 0.629138 0.126015 9 1 0 -5.725522 -1.097264 -0.278522 10 8 0 -6.011427 0.738979 0.651461 11 8 0 -4.229151 0.263800 -0.697594 12 8 0 -6.212842 1.732838 -2.068643 13 1 0 -6.474247 2.263887 -1.298518 14 8 0 -7.964290 -1.404264 -1.615547 15 1 0 -8.818686 -1.677636 -1.246186 16 6 0 -7.817442 1.355932 2.170555 17 8 0 -7.097336 1.097427 3.277986 18 8 0 -8.822218 2.026740 2.248908 19 6 0 -6.157600 0.008749 3.378265 20 1 0 -5.156206 0.337191 3.096681 21 1 0 -6.176394 -0.283920 4.430111 22 1 0 -6.467314 -0.842124 2.763260 23 6 0 -2.259864 -1.130618 -0.785393 24 6 0 -0.869637 0.797933 -0.951236 25 6 0 -1.734945 1.593199 0.046481 26 6 0 -2.531213 0.644706 0.968617 27 6 0 -3.262267 -0.412739 0.123169 28 1 0 -1.531784 -1.660507 -0.149757 29 1 0 -2.446428 2.186624 -0.535395 30 1 0 -1.825591 0.125202 1.630549 31 1 0 -3.761185 -1.137898 0.774035 32 1 0 -0.472645 1.451226 -1.731491 33 8 0 -1.579148 -0.207534 -1.632800 34 8 0 0.212768 0.258414 -0.188682 35 8 0 -0.939701 2.514936 0.768272 36 1 0 -0.216310 2.003072 1.167875 37 8 0 -3.413547 1.338029 1.824396 38 1 0 -4.190401 1.599003 1.297431 39 6 0 -2.937466 -2.195105 -1.645057 40 8 0 -2.218027 -2.504526 -2.727081 41 8 0 -3.974131 -2.740626 -1.325567 42 6 0 -2.771361 -3.539684 -3.563883 43 1 0 -2.867472 -4.472385 -3.002239 44 1 0 -3.754470 -3.240674 -3.935801 45 1 0 -2.065102 -3.653001 -4.386055 46 6 0 2.586790 0.565665 -0.598626 47 6 0 3.719815 -1.139501 0.586937 48 6 0 3.021617 -2.101452 -0.413473 49 6 0 1.533448 -1.752798 -0.521505 50 6 0 1.330031 -0.257742 -0.933939 51 1 0 3.330981 0.386472 -1.383521 52 1 0 3.105678 -3.115642 0.000018 53 1 0 1.079546 -2.392134 -1.289416 54 1 0 1.120426 -0.188687 -2.002939 55 1 0 3.667787 -1.537457 1.603234 56 8 0 3.097154 0.140457 0.666795 57 8 0 5.058413 -0.991684 0.174903 58 8 0 3.581866 -2.038151 -1.709186 59 1 0 4.499418 -2.356402 -1.633544 60 8 0 0.947132 -2.033030 0.743303 61 1 0 0.423990 -1.247121 0.977179 62 6 0 2.270916 2.053678 -0.614458 63 8 0 2.460751 2.664667 0.561671 64 8 0 1.861149 2.595969 -1.619494 65 6 0 2.099387 4.068057 0.587906 66 1 0 2.675757 4.621087 -0.156875 67 1 0 1.031546 4.170885 0.384744 68 1 0 2.340271 4.404400 1.596254 69 6 0 7.402307 -1.436415 0.562139 70 6 0 7.521137 0.778262 -0.393827 71 6 0 6.635924 1.429235 0.688562 72 6 0 6.247091 0.417755 1.782804 73 6 0 6.060871 -0.986543 1.189865 74 1 0 7.967506 -1.984469 1.325123 75 1 0 5.721047 1.802510 0.205914 76 1 0 7.088316 0.368812 2.484153 77 1 0 5.776464 -1.688957 1.982288 78 1 0 6.897056 0.387880 -1.206427 79 8 0 8.247365 -0.343402 0.190612 80 8 0 8.436908 1.644316 -0.937582 81 1 0 8.693843 2.261418 -0.227339 82 8 0 7.372398 2.510011 1.248358 83 1 0 6.876443 2.832986 2.017661 84 8 0 5.142798 0.881852 2.535051 85 1 0 4.372100 0.952494 1.934957 86 6 0 7.219197 -2.397927 -0.635736 87 8 0 8.082179 -2.172825 -1.634018 88 8 0 6.397108 -3.286155 -0.667653 89 1 0 8.639618 -1.410861 -1.357816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1287833 0.0228562 0.0211744 Leave Link 202 at Sat Mar 29 19:17:52 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 7748.8098015695 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 19:17:52 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= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 718 718 718 718 718 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:17:55 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 19:17:55 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_Geom9-213031/Gau-37574.chk" B after Tr= -0.002690 0.002147 -0.006818 Rot= 1.000000 0.000186 -0.000053 -0.000088 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.87461088791 Leave Link 401 at Sat Mar 29 19:18:00 2014, MaxMem= 1048576000 cpu: 43.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96529040303 DIIS: error= 2.51D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96529040303 IErMin= 1 ErrMin= 2.51D-03 ErrMax= 2.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-03 BMatP= 5.85D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.394 Goal= None Shift= 0.000 GapD= 1.394 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.68D-04 MaxDP=2.26D-02 OVMax= 2.14D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.68D-04 CP: 1.00D+00 E= -2856.97553344583 Delta-E= -0.010243042805 Rises=F Damp=F DIIS: error= 2.32D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97553344583 IErMin= 2 ErrMin= 2.32D-04 ErrMax= 2.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 5.85D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.32D-03 Coeff-Com: -0.504D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.503D-01 0.105D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.27D-05 MaxDP=2.66D-03 DE=-1.02D-02 OVMax= 4.33D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.94D-05 CP: 1.00D+00 1.09D+00 E= -2856.97559322581 Delta-E= -0.000059779975 Rises=F Damp=F DIIS: error= 2.93D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97559322581 IErMin= 2 ErrMin= 2.32D-04 ErrMax= 2.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-04 BMatP= 1.07D-04 IDIUse=3 WtCom= 3.69D-01 WtEn= 6.31D-01 Coeff-Com: -0.436D-01 0.592D+00 0.451D+00 Coeff-En: 0.000D+00 0.310D+00 0.690D+00 Coeff: -0.161D-01 0.414D+00 0.602D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=1.68D-03 DE=-5.98D-05 OVMax= 2.76D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 1.10D+00 4.16D-01 E= -2856.97564808356 Delta-E= -0.000054857755 Rises=F Damp=F DIIS: error= 2.39D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97564808356 IErMin= 2 ErrMin= 2.32D-04 ErrMax= 2.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-05 BMatP= 1.07D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.39D-03 Coeff-Com: -0.200D-01 0.219D+00 0.407D+00 0.394D+00 Coeff-En: 0.000D+00 0.000D+00 0.360D+00 0.640D+00 Coeff: -0.199D-01 0.218D+00 0.407D+00 0.395D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=9.05D-06 MaxDP=9.00D-04 DE=-5.49D-05 OVMax= 1.55D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.97568009959 Delta-E= -0.000032016027 Rises=F Damp=F DIIS: error= 6.85D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97568009959 IErMin= 1 ErrMin= 6.85D-05 ErrMax= 6.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-06 BMatP= 9.03D-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=9.05D-06 MaxDP=9.00D-04 DE=-3.20D-05 OVMax= 7.53D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 1.00D+00 E= -2856.97568064052 Delta-E= -0.000000540933 Rises=F Damp=F DIIS: error= 8.16D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97568064052 IErMin= 1 ErrMin= 6.85D-05 ErrMax= 8.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-06 BMatP= 9.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.517D+00 0.483D+00 Coeff: 0.517D+00 0.483D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.64D-06 MaxDP=6.11D-04 DE=-5.41D-07 OVMax= 8.01D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.58D-06 CP: 1.00D+00 9.70D-01 E= -2856.97568574441 Delta-E= -0.000005103886 Rises=F Damp=F DIIS: error= 5.02D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97568574441 IErMin= 3 ErrMin= 5.02D-05 ErrMax= 5.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-06 BMatP= 9.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-01 0.359D+00 0.619D+00 Coeff: 0.211D-01 0.359D+00 0.619D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=2.48D-04 DE=-5.10D-06 OVMax= 3.37D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 8.88D-07 CP: 1.00D+00 9.89D-01 6.45D-01 E= -2856.97568805953 Delta-E= -0.000002315124 Rises=F Damp=F DIIS: error= 8.63D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97568805953 IErMin= 4 ErrMin= 8.63D-06 ErrMax= 8.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 3.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-02 0.202D+00 0.379D+00 0.424D+00 Coeff: -0.499D-02 0.202D+00 0.379D+00 0.424D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.96D-07 MaxDP=3.94D-05 DE=-2.32D-06 OVMax= 4.81D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 9.90D-01 6.52D-01 4.72D-01 E= -2856.97568819577 Delta-E= -0.000000136239 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97568819577 IErMin= 5 ErrMin= 1.54D-06 ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-09 BMatP= 1.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-02 0.112D+00 0.212D+00 0.250D+00 0.429D+00 Coeff: -0.334D-02 0.112D+00 0.212D+00 0.250D+00 0.429D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.45D-08 MaxDP=7.54D-06 DE=-1.36D-07 OVMax= 1.22D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.92D-08 CP: 1.00D+00 9.90D-01 6.52D-01 4.68D-01 7.11D-01 E= -2856.97568819833 Delta-E= -0.000000002557 Rises=F Damp=F DIIS: error= 4.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97568819833 IErMin= 6 ErrMin= 4.95D-07 ErrMax= 4.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-10 BMatP= 3.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.328D-01 0.621D-01 0.771D-01 0.242D+00 0.587D+00 Coeff: -0.112D-02 0.328D-01 0.621D-01 0.771D-01 0.242D+00 0.587D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=3.04D-06 DE=-2.56D-09 OVMax= 3.75D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.13D-08 CP: 1.00D+00 9.90D-01 6.52D-01 4.69D-01 7.63D-01 CP: 8.43D-01 E= -2856.97568819843 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97568819843 IErMin= 7 ErrMin= 2.11D-07 ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-11 BMatP= 2.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.914D-05-0.280D-02-0.510D-02-0.354D-02 0.642D-01 0.375D+00 Coeff-Com: 0.572D+00 Coeff: -0.914D-05-0.280D-02-0.510D-02-0.354D-02 0.642D-01 0.375D+00 Coeff: 0.572D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=8.82D-07 DE=-1.06D-10 OVMax= 1.40D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.86D-09 CP: 1.00D+00 9.90D-01 6.52D-01 4.72D-01 7.78D-01 CP: 9.03D-01 6.83D-01 E= -2856.97568819873 Delta-E= -0.000000000300 Rises=F Damp=F DIIS: error= 3.31D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.97568819873 IErMin= 8 ErrMin= 3.31D-08 ErrMax= 3.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-12 BMatP= 6.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.759D-04-0.387D-02-0.726D-02-0.756D-02 0.152D-01 0.148D+00 Coeff-Com: 0.295D+00 0.561D+00 Coeff: 0.759D-04-0.387D-02-0.726D-02-0.756D-02 0.152D-01 0.148D+00 Coeff: 0.295D+00 0.561D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.79D-09 MaxDP=2.42D-07 DE=-3.00D-10 OVMax= 3.69D-07 SCF Done: E(RB3LYP) = -2856.97568820 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0086 KE= 2.832499674907D+03 PE=-2.218928097262D+04 EE= 8.750995807942D+03 Leave Link 502 at Sat Mar 29 19:21:11 2014, MaxMem= 1048576000 cpu: 1521.2 (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 19:21:12 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 19:21:12 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 19:22:06 2014, MaxMem= 1048576000 cpu: 429.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.45285225D-01-8.84445246D-01 5.09181643D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049085 0.000130977 0.000162463 2 6 0.000342566 0.000167449 0.000000668 3 6 0.000030950 0.000033708 0.000138833 4 6 0.000036049 -0.000124026 -0.000117293 5 6 -0.000051331 0.000125880 0.000140041 6 1 -0.000003305 0.000016775 0.000261065 7 1 0.000105153 0.000035461 0.000150672 8 1 0.000116681 0.000024587 0.000012829 9 1 -0.000001645 0.000153072 -0.000153231 10 8 -0.000510957 -0.000112137 -0.000184941 11 8 -0.000249218 -0.000426919 -0.000788279 12 8 -0.000128215 0.000102401 -0.000068588 13 1 0.000120475 0.000008982 0.000019986 14 8 0.000063524 -0.000065606 0.000018023 15 1 -0.000050780 -0.000066690 0.000018130 16 6 -0.000704739 -0.000777705 0.000884888 17 8 -0.000022045 0.000190366 -0.000834964 18 8 0.000444621 0.000325911 -0.000199467 19 6 -0.000321694 -0.000278379 -0.000032999 20 1 -0.000049020 -0.000019578 -0.000315142 21 1 -0.000156437 0.000029431 -0.000039848 22 1 0.000187568 0.000212021 0.000213223 23 6 -0.000157163 0.000549358 0.000037927 24 6 -0.000751813 -0.000727430 -0.000628325 25 6 0.000220857 0.000134850 0.000133956 26 6 0.000240696 -0.000194356 0.000265637 27 6 -0.000228795 0.000122428 0.000441318 28 1 -0.000248767 -0.000104687 -0.000183921 29 1 0.000054685 -0.000136495 0.000152568 30 1 -0.000045133 0.000117279 -0.000207374 31 1 0.000186230 -0.000088444 -0.000093643 32 1 0.000226413 0.000128653 0.000200263 33 8 0.000386324 0.000251649 0.000097832 34 8 0.000549103 0.001238480 0.000215111 35 8 -0.000105006 0.000142922 -0.000059109 36 1 0.000168917 -0.000002474 -0.000012218 37 8 0.000779426 0.000304859 -0.000187526 38 1 -0.000148114 -0.000127348 0.000238459 39 6 0.000386813 -0.001273150 0.000580974 40 8 -0.000177168 0.000429983 -0.000032530 41 8 -0.000079692 0.000517666 -0.000215625 42 6 -0.000055689 -0.000043994 -0.000106937 43 1 0.000018513 0.000105062 -0.000053785 44 1 0.000122088 -0.000069132 0.000035112 45 1 -0.000108609 0.000005658 0.000100915 46 6 0.000924860 -0.000077791 0.000370555 47 6 0.000343916 0.000199014 0.000229579 48 6 0.000280502 -0.000063522 0.000221501 49 6 0.000472536 -0.000434672 -0.000848278 50 6 -0.000471967 -0.000368510 -0.000031408 51 1 -0.000059206 -0.000160623 0.000076353 52 1 -0.000127234 0.000184642 -0.000090934 53 1 0.000110452 0.000078295 0.000354774 54 1 0.000107460 0.000176639 0.000108123 55 1 -0.000019469 0.000099764 -0.000144132 56 8 -0.000267756 0.000091782 -0.000417179 57 8 -0.000149729 -0.000455913 0.000072269 58 8 -0.000627347 0.000184302 -0.000302197 59 1 0.000084571 0.000047693 0.000279369 60 8 -0.000339862 -0.000254127 0.000017895 61 1 0.000300573 0.000213906 0.000072686 62 6 -0.002842199 0.000247273 -0.000563223 63 8 0.000600419 0.000116672 -0.000078681 64 8 0.001073199 -0.000267544 0.000577776 65 6 -0.000135720 -0.000399685 -0.000033490 66 1 0.000024274 -0.000051230 0.000014803 67 1 -0.000009705 -0.000021553 0.000103705 68 1 0.000029890 -0.000035455 -0.000177967 69 6 0.000303298 -0.000131084 0.000159027 70 6 0.000225287 -0.000024028 -0.000446836 71 6 -0.000499030 -0.000512227 0.000352978 72 6 0.000195796 0.000350150 0.000009219 73 6 -0.000183628 0.000326723 0.000165941 74 1 0.000029242 0.000058204 -0.000153885 75 1 0.000294812 0.000207416 0.000037923 76 1 -0.000098855 -0.000079304 -0.000125821 77 1 0.000071542 0.000100427 -0.000124790 78 1 -0.000023872 0.000107903 0.000253399 79 8 -0.000088339 -0.000374907 -0.000029392 80 8 -0.000000502 0.000009374 -0.000110279 81 1 0.000097567 0.000318124 0.000224601 82 8 0.000463417 0.000037398 -0.000629704 83 1 -0.000369064 -0.000246956 -0.000000464 84 8 0.000008226 -0.000066557 0.000455949 85 1 -0.000114621 -0.000235866 0.000054522 86 6 -0.000956173 -0.000126068 -0.000148277 87 8 0.000368561 0.000211473 0.000193386 88 8 0.000571791 0.000018883 0.000125688 89 1 0.000018853 0.000034242 -0.000080233 ------------------------------------------------------------------- Cartesian Forces: Max 0.002842199 RMS 0.000353055 Leave Link 716 at Sat Mar 29 19:22:06 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 0.001969184 RMS 0.000287916 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 = .28792D-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= -4.63D-04 DEPred=-5.62D-04 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 1.3055D+00 1.1490D+00 Trust test= 8.23D-01 RLast= 3.83D-01 DXMaxT set to 1.15D+00 ITU= 1 -1 1 1 1 1 0 1 0 1 1 0 0 0 -1 1 1 1 1 0 ITU= -1 0 0 1 0 Eigenvalues --- 0.00118 0.00296 0.00416 0.00469 0.00518 Eigenvalues --- 0.00542 0.00547 0.00571 0.00602 0.00612 Eigenvalues --- 0.00649 0.00718 0.00908 0.01016 0.01138 Eigenvalues --- 0.01183 0.01256 0.01276 0.01346 0.01396 Eigenvalues --- 0.01402 0.01413 0.01447 0.01485 0.01514 Eigenvalues --- 0.01542 0.01561 0.01572 0.01608 0.01714 Eigenvalues --- 0.01793 0.01854 0.01895 0.02031 0.02090 Eigenvalues --- 0.02155 0.02233 0.02292 0.02374 0.02715 Eigenvalues --- 0.02911 0.03043 0.03197 0.03329 0.03607 Eigenvalues --- 0.03741 0.03891 0.04206 0.04287 0.04393 Eigenvalues --- 0.04444 0.04482 0.04540 0.04625 0.04635 Eigenvalues --- 0.04692 0.04846 0.04885 0.04897 0.04939 Eigenvalues --- 0.05017 0.05089 0.05115 0.05239 0.05354 Eigenvalues --- 0.05441 0.05485 0.05620 0.05740 0.05783 Eigenvalues --- 0.05855 0.05921 0.06076 0.06179 0.06452 Eigenvalues --- 0.06481 0.06544 0.06630 0.06669 0.06774 Eigenvalues --- 0.06869 0.06954 0.07042 0.07127 0.07149 Eigenvalues --- 0.07350 0.07395 0.07465 0.07642 0.07979 Eigenvalues --- 0.08252 0.08324 0.08643 0.09027 0.09465 Eigenvalues --- 0.09572 0.09654 0.09741 0.10142 0.10241 Eigenvalues --- 0.10290 0.10697 0.10743 0.10759 0.10908 Eigenvalues --- 0.11663 0.11741 0.11788 0.12265 0.12683 Eigenvalues --- 0.13421 0.14956 0.15207 0.15487 0.15686 Eigenvalues --- 0.15842 0.15915 0.15959 0.15981 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16009 Eigenvalues --- 0.16014 0.16028 0.16037 0.16098 0.16155 Eigenvalues --- 0.16211 0.16370 0.16477 0.16599 0.16802 Eigenvalues --- 0.16924 0.17203 0.17600 0.17913 0.18599 Eigenvalues --- 0.18709 0.19400 0.19519 0.19722 0.19979 Eigenvalues --- 0.20315 0.20439 0.20699 0.20847 0.21608 Eigenvalues --- 0.22202 0.22912 0.23555 0.23845 0.24266 Eigenvalues --- 0.24512 0.24976 0.25009 0.25026 0.25107 Eigenvalues --- 0.25180 0.25245 0.25448 0.25586 0.25789 Eigenvalues --- 0.26118 0.26397 0.26678 0.27013 0.27329 Eigenvalues --- 0.27441 0.27571 0.27724 0.27877 0.28053 Eigenvalues --- 0.28176 0.28443 0.28645 0.29409 0.30185 Eigenvalues --- 0.30418 0.30513 0.30623 0.30682 0.30719 Eigenvalues --- 0.30763 0.30810 0.30827 0.30879 0.30893 Eigenvalues --- 0.31002 0.31054 0.31106 0.31138 0.31149 Eigenvalues --- 0.31184 0.31426 0.31514 0.31599 0.31657 Eigenvalues --- 0.31745 0.31789 0.31876 0.31901 0.31928 Eigenvalues --- 0.31942 0.31948 0.32179 0.32623 0.33380 Eigenvalues --- 0.33544 0.34602 0.36333 0.37184 0.37764 Eigenvalues --- 0.37929 0.38535 0.38717 0.40120 0.40291 Eigenvalues --- 0.40780 0.40987 0.41285 0.41511 0.41816 Eigenvalues --- 0.42272 0.42373 0.42696 0.42831 0.43018 Eigenvalues --- 0.43207 0.43630 0.44150 0.44227 0.44627 Eigenvalues --- 0.44758 0.45181 0.46014 0.46775 0.47591 Eigenvalues --- 0.49488 0.52014 0.52713 0.52977 0.53093 Eigenvalues --- 0.53235 0.53426 0.53547 0.53626 0.53878 Eigenvalues --- 0.54012 0.54049 0.54258 0.54391 0.54473 Eigenvalues --- 0.55852 0.76549 0.89538 0.89822 0.90308 Eigenvalues --- 0.91931 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-8.46342730D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.63D-04 SmlDif= 1.00D-05 RMS Error= 0.7675958101D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.72868 0.10957 0.27614 -0.28774 0.17335 Iteration 1 RMS(Cart)= 0.02912717 RMS(Int)= 0.00012391 Iteration 2 RMS(Cart)= 0.00052813 RMS(Int)= 0.00001812 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001812 ITry= 1 IFail=0 DXMaxC= 1.12D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53926 -0.00043 -0.00006 -0.00031 -0.00038 2.53888 R2 2.58967 0.00052 0.00011 0.00038 0.00049 2.59016 R3 2.85425 -0.00022 -0.00051 0.00054 0.00002 2.85427 R4 2.89194 -0.00015 -0.00006 -0.00040 -0.00045 2.89149 R5 2.07073 -0.00018 -0.00029 0.00017 -0.00011 2.07062 R6 2.77119 0.00025 -0.00021 0.00094 0.00073 2.77192 R7 2.61016 0.00057 0.00034 -0.00095 -0.00061 2.60955 R8 2.90727 -0.00004 0.00002 0.00010 0.00012 2.90739 R9 2.06497 -0.00021 -0.00011 -0.00029 -0.00040 2.06457 R10 2.67000 0.00012 0.00009 0.00010 0.00020 2.67019 R11 2.84491 -0.00019 -0.00008 -0.00014 -0.00022 2.84469 R12 2.07839 -0.00015 -0.00004 -0.00045 -0.00049 2.07790 R13 2.70839 0.00013 -0.00003 0.00051 0.00048 2.70887 R14 2.05051 -0.00011 -0.00006 -0.00015 -0.00021 2.05030 R15 2.71636 0.00083 0.00046 -0.00010 0.00036 2.71672 R16 1.83551 -0.00001 0.00002 -0.00002 -0.00001 1.83550 R17 1.83328 0.00007 0.00004 0.00002 0.00007 1.83335 R18 2.54362 -0.00105 -0.00065 0.00015 -0.00050 2.54312 R19 2.28782 -0.00020 0.00011 -0.00058 -0.00046 2.28735 R20 2.72434 -0.00019 0.00016 -0.00061 -0.00045 2.72389 R21 2.06141 0.00003 0.00023 -0.00019 0.00004 2.06145 R22 2.06352 -0.00004 -0.00010 -0.00004 -0.00014 2.06337 R23 2.06849 -0.00034 -0.00014 -0.00047 -0.00061 2.06788 R24 2.89421 -0.00010 0.00012 -0.00052 -0.00040 2.89382 R25 2.08292 -0.00022 -0.00004 -0.00067 -0.00071 2.08220 R26 2.69480 0.00009 -0.00004 0.00080 0.00076 2.69556 R27 2.88534 0.00001 0.00006 -0.00010 -0.00004 2.88530 R28 2.91327 -0.00011 0.00010 -0.00034 -0.00024 2.91303 R29 2.06421 0.00002 -0.00009 0.00019 0.00010 2.06431 R30 2.65834 -0.00048 -0.00014 -0.00050 -0.00064 2.65770 R31 2.70183 0.00013 -0.00008 0.00043 0.00035 2.70218 R32 2.91779 0.00007 -0.00006 -0.00015 -0.00021 2.91758 R33 2.06745 -0.00019 -0.00010 -0.00026 -0.00037 2.06709 R34 2.67448 0.00009 0.00009 -0.00029 -0.00020 2.67428 R35 2.90761 0.00086 -0.00024 0.00092 0.00068 2.90828 R36 2.07521 -0.00021 -0.00015 -0.00003 -0.00018 2.07503 R37 2.66684 -0.00028 -0.00001 -0.00028 -0.00028 2.66655 R38 2.06871 -0.00008 -0.00007 -0.00021 -0.00028 2.06843 R39 2.71891 0.00005 0.00012 -0.00055 -0.00043 2.71848 R40 1.83701 0.00012 0.00003 0.00006 0.00009 1.83710 R41 1.84120 -0.00005 -0.00008 0.00019 0.00011 1.84131 R42 2.52412 -0.00016 -0.00007 -0.00016 -0.00023 2.52389 R43 2.29455 -0.00022 -0.00001 -0.00021 -0.00022 2.29433 R44 2.72407 0.00002 0.00007 -0.00011 -0.00005 2.72402 R45 2.06544 -0.00012 -0.00009 -0.00014 -0.00024 2.06520 R46 2.06511 -0.00014 -0.00010 -0.00018 -0.00028 2.06483 R47 2.05938 -0.00015 -0.00011 -0.00020 -0.00031 2.05906 R48 2.90912 -0.00076 -0.00022 0.00000 -0.00023 2.90889 R49 2.07181 -0.00007 -0.00004 -0.00029 -0.00033 2.07148 R50 2.70076 -0.00026 0.00019 -0.00060 -0.00040 2.70036 R51 2.87475 -0.00014 -0.00005 0.00017 0.00012 2.87487 R52 2.93586 0.00025 0.00084 -0.00253 -0.00168 2.93418 R53 2.06485 -0.00017 -0.00018 0.00005 -0.00013 2.06472 R54 2.69402 0.00020 -0.00014 0.00094 0.00080 2.69482 R55 2.66141 0.00003 0.00018 -0.00064 -0.00046 2.66094 R56 2.89559 -0.00014 -0.00017 -0.00004 -0.00021 2.89538 R57 2.07579 -0.00021 -0.00013 -0.00030 -0.00042 2.07537 R58 2.67031 -0.00018 -0.00008 0.00017 0.00008 2.67039 R59 2.95588 0.00011 0.00027 -0.00009 0.00018 2.95606 R60 2.07394 -0.00034 -0.00021 -0.00074 -0.00095 2.07299 R61 2.68716 0.00010 -0.00036 0.00149 0.00112 2.68828 R62 2.06271 -0.00012 -0.00006 -0.00025 -0.00031 2.06241 R63 2.69582 0.00035 0.00034 0.00014 0.00049 2.69631 R64 1.84082 0.00009 0.00016 -0.00042 -0.00026 1.84055 R65 1.83802 0.00003 -0.00029 0.00078 0.00049 1.83851 R66 2.53013 -0.00025 -0.00043 0.00116 0.00073 2.53086 R67 2.29280 -0.00096 -0.00011 -0.00066 -0.00077 2.29202 R68 2.73898 -0.00047 0.00001 -0.00079 -0.00078 2.73820 R69 2.06382 -0.00002 -0.00006 -0.00003 -0.00009 2.06373 R70 2.06330 -0.00001 -0.00015 0.00024 0.00008 2.06338 R71 2.05964 -0.00017 -0.00003 -0.00043 -0.00047 2.05918 R72 2.92503 0.00042 -0.00060 0.00176 0.00116 2.92619 R73 2.07178 -0.00012 -0.00011 -0.00019 -0.00031 2.07147 R74 2.70359 -0.00015 0.00014 -0.00022 -0.00008 2.70350 R75 2.92324 -0.00016 0.00031 -0.00103 -0.00072 2.92252 R76 2.91467 -0.00006 -0.00084 0.00411 0.00327 2.91795 R77 2.07198 -0.00021 -0.00015 -0.00037 -0.00051 2.07147 R78 2.75609 0.00003 -0.00025 0.00052 0.00026 2.75636 R79 2.59406 0.00023 0.00043 -0.00044 -0.00001 2.59405 R80 2.91021 0.00005 0.00100 -0.00308 -0.00208 2.90813 R81 2.07808 -0.00019 0.00004 -0.00129 -0.00125 2.07683 R82 2.68836 -0.00036 0.00048 -0.00038 0.00010 2.68846 R83 2.90201 -0.00014 0.00021 -0.00106 -0.00085 2.90116 R84 2.07177 -0.00015 -0.00016 -0.00015 -0.00031 2.07146 R85 2.67296 0.00026 -0.00018 0.00024 0.00006 2.67302 R86 2.07199 -0.00017 -0.00013 -0.00028 -0.00041 2.07159 R87 1.84311 0.00039 0.00002 0.00097 0.00099 1.84410 R88 1.83421 0.00011 0.00004 -0.00041 -0.00037 1.83385 R89 1.85066 0.00004 -0.00011 0.00006 -0.00005 1.85061 R90 2.52968 0.00021 -0.00043 0.00147 0.00104 2.53072 R91 2.28789 -0.00041 0.00017 -0.00105 -0.00087 2.28702 R92 1.85887 0.00001 0.00019 -0.00033 -0.00014 1.85874 A1 2.15959 -0.00003 0.00039 -0.00028 0.00011 2.15970 A2 2.10397 -0.00029 0.00029 -0.00005 0.00025 2.10422 A3 2.01813 0.00031 -0.00065 0.00021 -0.00044 2.01769 A4 1.92555 0.00014 -0.00044 0.00021 -0.00023 1.92532 A5 1.90878 -0.00039 -0.00057 0.00024 -0.00032 1.90845 A6 1.92492 -0.00097 -0.00050 0.00017 -0.00033 1.92458 A7 1.87648 -0.00013 0.00018 -0.00119 -0.00100 1.87548 A8 1.96360 0.00006 0.00025 -0.00055 -0.00030 1.96330 A9 1.86223 0.00135 0.00111 0.00113 0.00224 1.86447 A10 1.89104 0.00026 0.00005 0.00044 0.00049 1.89153 A11 1.89013 -0.00016 -0.00006 -0.00078 -0.00084 1.88929 A12 1.96310 -0.00005 -0.00036 0.00094 0.00058 1.96368 A13 1.90239 -0.00014 0.00007 -0.00078 -0.00070 1.90169 A14 1.95261 -0.00001 -0.00006 0.00033 0.00028 1.95289 A15 1.86282 0.00008 0.00036 -0.00027 0.00009 1.86291 A16 1.92017 0.00016 -0.00023 0.00024 0.00001 1.92018 A17 1.87601 -0.00005 0.00018 -0.00106 -0.00087 1.87513 A18 1.85871 -0.00009 0.00014 0.00014 0.00028 1.85899 A19 1.91459 -0.00009 -0.00024 0.00013 -0.00011 1.91447 A20 1.96506 -0.00001 0.00005 0.00004 0.00010 1.96516 A21 1.92658 0.00009 0.00011 0.00045 0.00056 1.92715 A22 2.13057 -0.00009 -0.00042 0.00012 -0.00030 2.13027 A23 2.05413 0.00000 0.00010 -0.00006 0.00004 2.05417 A24 2.09824 0.00010 0.00033 -0.00007 0.00026 2.09850 A25 2.02285 0.00020 -0.00021 0.00083 0.00063 2.02348 A26 2.05882 0.00197 0.00133 -0.00056 0.00077 2.05959 A27 1.88633 0.00004 -0.00017 0.00087 0.00070 1.88703 A28 1.88684 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-0.04967 D137 3.10731 -0.00019 -0.00665 0.00788 0.00123 3.10854 D138 1.55053 0.00002 -0.00122 -0.00178 -0.00300 1.54753 D139 -0.49613 -0.00001 -0.00140 -0.00156 -0.00296 -0.49908 D140 -2.62832 -0.00020 -0.00219 -0.00270 -0.00489 -2.63321 D141 -0.49561 0.00010 -0.00085 -0.00081 -0.00166 -0.49726 D142 -2.54226 0.00008 -0.00103 -0.00058 -0.00161 -2.54388 D143 1.60873 -0.00011 -0.00182 -0.00173 -0.00354 1.60519 D144 -2.61658 0.00004 -0.00063 -0.00250 -0.00313 -2.61972 D145 1.61995 0.00001 -0.00081 -0.00228 -0.00309 1.61686 D146 -0.51225 -0.00018 -0.00160 -0.00342 -0.00502 -0.51727 D147 -0.61828 -0.00014 -0.00117 0.00163 0.00046 -0.61783 D148 -2.72369 0.00002 -0.00124 0.00380 0.00256 -2.72113 D149 1.48271 0.00000 -0.00084 0.00229 0.00145 1.48416 D150 -2.42241 0.00007 0.00603 -0.01237 -0.00634 -2.42875 D151 -0.30873 0.00013 0.00712 -0.01457 -0.00745 -0.31618 D152 1.70114 0.00030 0.00680 -0.01303 -0.00623 1.69491 D153 0.98124 0.00012 0.00232 0.00350 0.00581 0.98705 D154 3.06544 0.00011 0.00236 0.00524 0.00760 3.07304 D155 -1.15226 0.00014 0.00180 0.00661 0.00841 -1.14385 D156 3.01737 0.00008 0.00257 0.00376 0.00634 3.02371 D157 -1.18162 0.00007 0.00262 0.00551 0.00813 -1.17349 D158 0.88387 0.00009 0.00205 0.00688 0.00894 0.89281 D159 -1.17030 0.00002 0.00258 0.00458 0.00716 -1.16314 D160 0.91390 0.00001 0.00262 0.00632 0.00895 0.92284 D161 2.97939 0.00004 0.00206 0.00770 0.00975 2.98914 D162 1.12447 -0.00010 0.00419 -0.01287 -0.00868 1.11579 D163 -3.03580 0.00003 0.00340 -0.01365 -0.01025 -3.04604 D164 -0.97069 -0.00014 0.00334 -0.01369 -0.01036 -0.98105 D165 -2.45850 0.00038 -0.00064 -0.00596 -0.00660 -2.46511 D166 -0.37709 -0.00012 -0.00128 -0.00651 -0.00778 -0.38487 D167 1.73770 -0.00007 -0.00161 -0.00666 -0.00828 1.72942 D168 1.74053 0.00032 -0.00061 -0.00711 -0.00771 1.73282 D169 -2.46124 -0.00018 -0.00124 -0.00765 -0.00889 -2.47013 D170 -0.34646 -0.00014 -0.00158 -0.00781 -0.00939 -0.35585 D171 -0.37257 0.00032 -0.00055 -0.00720 -0.00775 -0.38032 D172 1.70884 -0.00018 -0.00118 -0.00775 -0.00892 1.69992 D173 -2.45956 -0.00014 -0.00152 -0.00790 -0.00942 -2.46898 D174 2.29430 -0.00033 -0.00525 -0.02490 -0.03015 2.26414 D175 0.16543 -0.00013 -0.00479 -0.02331 -0.02810 0.13733 D176 -1.93624 -0.00017 -0.00529 -0.02375 -0.02904 -1.96528 D177 2.71197 0.00045 -0.00074 0.02521 0.02446 2.73643 D178 -1.48747 0.00044 0.00033 0.02214 0.02247 -1.46500 D179 0.63089 0.00038 0.00032 0.02012 0.02044 0.65132 D180 -3.08785 -0.00004 -0.00275 0.00377 0.00102 -3.08683 D181 0.03030 0.00056 0.00636 0.00076 0.00711 0.03741 D182 -1.02765 0.00005 -0.00020 0.00832 0.00812 -1.01954 D183 1.08503 0.00013 0.00008 0.00763 0.00771 1.09275 D184 -3.11615 0.00013 0.00025 0.00702 0.00728 -3.10887 D185 -2.56770 -0.00007 -0.00140 -0.00399 -0.00538 -2.57308 D186 1.60141 -0.00011 -0.00162 -0.00269 -0.00432 1.59710 D187 -0.48800 0.00004 -0.00193 -0.00088 -0.00281 -0.49081 D188 1.69384 -0.00006 -0.00217 -0.00177 -0.00394 1.68990 D189 -0.42022 -0.00010 -0.00239 -0.00048 -0.00288 -0.42310 D190 -2.50964 0.00005 -0.00270 0.00133 -0.00137 -2.51101 D191 -0.50811 0.00004 -0.00121 -0.00344 -0.00466 -0.51276 D192 -2.62218 0.00000 -0.00144 -0.00215 -0.00359 -2.62577 D193 1.57159 0.00015 -0.00175 -0.00034 -0.00208 1.56951 D194 -0.69087 -0.00010 0.00306 -0.00306 0.00001 -0.69086 D195 -2.74424 -0.00007 0.00246 -0.00233 0.00014 -2.74409 D196 1.53849 0.00028 0.00163 0.00192 0.00355 1.54204 D197 2.46177 0.00002 -0.00493 0.00067 -0.00426 2.45751 D198 -0.70317 -0.00027 0.00004 -0.00820 -0.00816 -0.71134 D199 -1.74925 0.00021 -0.00494 0.00297 -0.00198 -1.75123 D200 1.36899 -0.00008 0.00003 -0.00591 -0.00588 1.36311 D201 0.23057 -0.00005 -0.00414 -0.00087 -0.00501 0.22556 D202 -2.93437 -0.00034 0.00083 -0.00974 -0.00892 -2.94329 D203 1.59727 0.00004 -0.00388 0.01287 0.00900 1.60627 D204 -0.49374 -0.00016 -0.00489 0.01250 0.00761 -0.48613 D205 -2.57057 0.00012 -0.00379 0.00982 0.00603 -2.56455 D206 -0.46658 0.00011 -0.00504 0.01460 0.00956 -0.45702 D207 -2.55759 -0.00009 -0.00606 0.01422 0.00817 -2.54942 D208 1.64877 0.00019 -0.00496 0.01154 0.00658 1.65535 D209 -2.57140 0.00005 -0.00383 0.01236 0.00854 -2.56286 D210 1.62078 -0.00015 -0.00484 0.01199 0.00715 1.62793 D211 -0.45605 0.00013 -0.00374 0.00930 0.00556 -0.45049 D212 1.18052 -0.00001 0.00061 -0.00429 -0.00367 1.17685 D213 -0.90773 0.00011 0.00008 -0.00375 -0.00366 -0.91138 D214 -2.94451 -0.00019 -0.00096 -0.00311 -0.00406 -2.94857 D215 0.57264 -0.00006 0.00395 -0.00113 0.00281 0.57545 D216 2.70668 -0.00015 0.00369 -0.00109 0.00260 2.70929 D217 -1.54257 0.00010 0.00500 -0.00229 0.00271 -1.53986 D218 -0.59866 -0.00018 0.00630 -0.01843 -0.01213 -0.61078 D219 1.43951 -0.00017 0.00642 -0.01973 -0.01331 1.42619 D220 -2.83608 -0.00006 0.00721 -0.01943 -0.01222 -2.84830 D221 1.48485 0.00000 0.00724 -0.01869 -0.01144 1.47341 D222 -2.76017 0.00000 0.00736 -0.01999 -0.01263 -2.77280 D223 -0.75257 0.00011 0.00814 -0.01969 -0.01154 -0.76411 D224 -2.68264 0.00002 0.00670 -0.01886 -0.01217 -2.69481 D225 -0.64448 0.00002 0.00681 -0.02017 -0.01336 -0.65784 D226 1.36312 0.00013 0.00760 -0.01987 -0.01227 1.35085 D227 -2.99251 -0.00015 -0.06724 0.06107 -0.00617 -2.99869 D228 -0.86628 0.00000 -0.06667 0.05885 -0.00782 -0.87410 D229 1.23627 0.00010 -0.06664 0.05878 -0.00785 1.22842 D230 -1.02021 -0.00001 -0.00240 0.01063 0.00824 -1.01197 D231 1.06489 0.00008 -0.00267 0.01191 0.00925 1.07413 D232 -3.13322 -0.00002 -0.00262 0.01238 0.00975 -3.12346 D233 -3.05252 0.00004 -0.00169 0.01014 0.00845 -3.04407 D234 -0.96742 0.00013 -0.00196 0.01141 0.00945 -0.95797 D235 1.11766 0.00003 -0.00192 0.01188 0.00996 1.12762 D236 1.18683 0.00030 -0.00072 0.00886 0.00814 1.19496 D237 -3.01127 0.00038 -0.00099 0.01014 0.00914 -3.00212 D238 -0.92618 0.00028 -0.00095 0.01060 0.00965 -0.91653 D239 1.10735 0.00007 0.00097 -0.00284 -0.00186 1.10549 D240 -1.09822 0.00014 0.00065 -0.00090 -0.00026 -1.09848 D241 3.12572 0.00025 0.00125 -0.00144 -0.00018 3.12553 D242 -0.01328 -0.00018 0.00127 -0.00287 -0.00160 -0.01488 D243 -3.13180 0.00010 -0.00364 0.00589 0.00225 -3.12954 Item Value Threshold Converged? Maximum Force 0.001969 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.111796 0.001800 NO RMS Displacement 0.029035 0.001200 NO Predicted change in Energy=-1.433810D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:22:06 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 -7.381846 0.790667 0.816995 2 6 0 -5.554763 -0.040179 -0.509842 3 6 0 -6.364394 0.357678 -1.745738 4 6 0 -7.837703 -0.011002 -1.499776 5 6 0 -8.268653 0.468299 -0.139403 6 1 0 -5.992372 -0.216173 -2.597738 7 1 0 -8.436225 0.488380 -2.275313 8 1 0 -9.322616 0.585151 0.090107 9 1 0 -5.706464 -1.100951 -0.281020 10 8 0 -6.023119 0.730835 0.646787 11 8 0 -4.222534 0.276397 -0.688356 12 8 0 -6.211046 1.722843 -2.076485 13 1 0 -6.478601 2.251943 -1.307135 14 8 0 -7.929690 -1.434954 -1.636672 15 1 0 -8.784729 -1.718096 -1.276173 16 6 0 -7.849837 1.328894 2.148404 17 8 0 -7.134192 1.080471 3.260705 18 8 0 -8.841727 2.019716 2.211816 19 6 0 -6.196256 -0.008160 3.374059 20 1 0 -5.195146 0.315380 3.085777 21 1 0 -6.213201 -0.286221 4.429814 22 1 0 -6.507902 -0.867084 2.771928 23 6 0 -2.252336 -1.113259 -0.758693 24 6 0 -0.863352 0.815794 -0.948070 25 6 0 -1.728991 1.620422 0.041626 26 6 0 -2.521957 0.681100 0.975731 27 6 0 -3.254115 -0.385806 0.142561 28 1 0 -1.526252 -1.639802 -0.118664 29 1 0 -2.443827 2.203890 -0.545821 30 1 0 -1.813739 0.168104 1.639802 31 1 0 -3.751405 -1.105602 0.800340 32 1 0 -0.469551 1.461051 -1.736660 33 8 0 -1.570040 -0.200131 -1.616231 34 8 0 0.223390 0.290353 -0.181514 35 8 0 -0.935776 2.553870 0.750273 36 1 0 -0.206546 2.051330 1.151211 37 8 0 -3.399975 1.383899 1.827964 38 1 0 -4.183004 1.633679 1.304621 39 6 0 -2.933602 -2.185109 -1.606188 40 8 0 -2.227544 -2.493220 -2.697214 41 8 0 -3.975677 -2.717487 -1.282605 42 6 0 -2.793457 -3.524535 -3.530297 43 1 0 -2.884067 -4.458796 -2.970580 44 1 0 -3.780583 -3.222829 -3.888710 45 1 0 -2.098127 -3.636567 -4.361690 46 6 0 2.597442 0.567441 -0.596561 47 6 0 3.723615 -1.147711 0.583779 48 6 0 3.008589 -2.103348 -0.409386 49 6 0 1.523105 -1.740341 -0.504787 50 6 0 1.332280 -0.245643 -0.924833 51 1 0 3.335448 0.385272 -1.386355 52 1 0 3.086161 -3.118038 0.003550 53 1 0 1.054384 -2.380575 -1.262260 54 1 0 1.121286 -0.178962 -1.993543 55 1 0 3.672977 -1.543985 1.600728 56 8 0 3.113606 0.138706 0.665070 57 8 0 5.061049 -1.015515 0.163575 58 8 0 3.557275 -2.044241 -1.710283 59 1 0 4.475059 -2.362574 -1.639775 60 8 0 0.946342 -2.003136 0.768794 61 1 0 0.457146 -1.197960 1.011503 62 6 0 2.286297 2.056553 -0.608283 63 8 0 2.493859 2.664664 0.566780 64 8 0 1.871427 2.602228 -1.608890 65 6 0 2.137032 4.068627 0.600571 66 1 0 2.698710 4.620300 -0.156272 67 1 0 1.065397 4.174215 0.419800 68 1 0 2.399431 4.404015 1.603587 69 6 0 7.412779 -1.444318 0.539285 70 6 0 7.504893 0.777852 -0.404785 71 6 0 6.611411 1.410728 0.683992 72 6 0 6.246847 0.389545 1.776026 73 6 0 6.068374 -1.011430 1.174076 74 1 0 7.987499 -1.989213 1.297169 75 1 0 5.688895 1.769362 0.206313 76 1 0 7.097006 0.343397 2.466449 77 1 0 5.791304 -1.720245 1.963094 78 1 0 6.885642 0.386026 -1.220015 79 8 0 8.244220 -0.339832 0.171143 80 8 0 8.409065 1.659984 -0.942048 81 1 0 8.659858 2.273156 -0.225514 82 8 0 7.329538 2.501751 1.247872 83 1 0 6.824323 2.813593 2.015497 84 8 0 5.147417 0.837001 2.545347 85 1 0 4.369681 0.904401 1.954066 86 6 0 7.241849 -2.402252 -0.662754 87 8 0 8.099508 -2.155380 -1.661216 88 8 0 6.437750 -3.306116 -0.696485 89 1 0 8.643701 -1.384876 -1.382556 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1292316 0.0228433 0.0211766 Leave Link 202 at Sat Mar 29 19:22:06 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 7750.1650646312 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 19:22:06 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= 1.02D-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= 712 712 712 712 712 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:22:09 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 19:22:09 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_Geom9-213031/Gau-37574.chk" B after Tr= 0.001341 0.000859 -0.001739 Rot= 1.000000 -0.000029 0.000030 -0.000060 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= -2856.87472419484 Leave Link 401 at Sat Mar 29 19:22:14 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= -2856.97211688793 DIIS: error= 6.63D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97211688793 IErMin= 1 ErrMin= 6.63D-04 ErrMax= 6.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-03 BMatP= 1.99D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.63D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.392 Goal= None Shift= 0.000 RMSDP=9.95D-05 MaxDP=6.19D-03 OVMax= 7.62D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 9.95D-05 CP: 1.00D+00 E= -2856.97562431332 Delta-E= -0.003507425394 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97562431332 IErMin= 2 ErrMin= 1.38D-04 ErrMax= 1.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-05 BMatP= 1.99D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: -0.403D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.403D-01 0.104D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.20D-05 MaxDP=1.92D-03 DE=-3.51D-03 OVMax= 2.65D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.14D-05 CP: 1.00D+00 1.05D+00 E= -2856.97558344809 Delta-E= 0.000040865229 Rises=F Damp=F DIIS: error= 3.47D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97562431332 IErMin= 2 ErrMin= 1.38D-04 ErrMax= 3.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-04 BMatP= 5.36D-05 IDIUse=3 WtCom= 3.49D-01 WtEn= 6.51D-01 Coeff-Com: -0.474D-01 0.669D+00 0.379D+00 Coeff-En: 0.000D+00 0.639D+00 0.361D+00 Coeff: -0.166D-01 0.649D+00 0.367D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=1.51D-03 DE= 4.09D-05 OVMax= 2.34D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 5.42D-06 CP: 1.00D+00 1.07D+00 4.27D-01 E= -2856.97568204647 Delta-E= -0.000098598375 Rises=F Damp=F DIIS: error= 7.77D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97568204647 IErMin= 4 ErrMin= 7.77D-05 ErrMax= 7.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-06 BMatP= 5.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-01 0.231D+00 0.196D+00 0.593D+00 Coeff: -0.199D-01 0.231D+00 0.196D+00 0.593D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.95D-06 MaxDP=3.06D-04 DE=-9.86D-05 OVMax= 5.20D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.97568870584 Delta-E= -0.000006659373 Rises=F Damp=F DIIS: error= 7.03D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97568870584 IErMin= 1 ErrMin= 7.03D-05 ErrMax= 7.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-06 BMatP= 7.72D-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=2.95D-06 MaxDP=3.06D-04 DE=-6.66D-06 OVMax= 4.92D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.32D-05 CP: 1.00D+00 E= -2856.97569269526 Delta-E= -0.000003989422 Rises=F Damp=F DIIS: error= 5.15D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97569269526 IErMin= 2 ErrMin= 5.15D-05 ErrMax= 5.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-06 BMatP= 7.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D+00 0.622D+00 Coeff: 0.378D+00 0.622D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.76D-06 MaxDP=3.14D-04 DE=-3.99D-06 OVMax= 5.83D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.75D-06 CP: 1.00D+00 9.86D-01 E= -2856.97569314954 Delta-E= -0.000000454273 Rises=F Damp=F DIIS: error= 5.20D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97569314954 IErMin= 2 ErrMin= 5.15D-05 ErrMax= 5.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-06 BMatP= 3.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.982D-02 0.478D+00 0.512D+00 Coeff: 0.982D-02 0.478D+00 0.512D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=1.92D-04 DE=-4.54D-07 OVMax= 3.32D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.33D-07 CP: 1.00D+00 1.00D+00 5.44D-01 E= -2856.97569562123 Delta-E= -0.000002471690 Rises=F Damp=F DIIS: error= 8.14D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97569562123 IErMin= 4 ErrMin= 8.14D-06 ErrMax= 8.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 3.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D-02 0.293D+00 0.334D+00 0.378D+00 Coeff: -0.539D-02 0.293D+00 0.334D+00 0.378D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.45D-07 MaxDP=3.32D-05 DE=-2.47D-06 OVMax= 4.85D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 1.00D+00 1.00D+00 5.45D-01 4.19D-01 E= -2856.97569574105 Delta-E= -0.000000119828 Rises=F Damp=F DIIS: error= 5.47D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97569574105 IErMin= 5 ErrMin= 5.47D-07 ErrMax= 5.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 1.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-02 0.141D+00 0.162D+00 0.193D+00 0.506D+00 Coeff: -0.292D-02 0.141D+00 0.162D+00 0.193D+00 0.506D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.03D-08 MaxDP=4.04D-06 DE=-1.20D-07 OVMax= 7.65D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.62D-08 CP: 1.00D+00 1.00D+00 5.44D-01 4.15D-01 8.44D-01 E= -2856.97569574187 Delta-E= -0.000000000820 Rises=F Damp=F DIIS: error= 3.57D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97569574187 IErMin= 6 ErrMin= 3.57D-07 ErrMax= 3.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-03 0.246D-01 0.283D-01 0.375D-01 0.274D+00 0.636D+00 Coeff: -0.615D-03 0.246D-01 0.283D-01 0.375D-01 0.274D+00 0.636D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=2.11D-06 DE=-8.20D-10 OVMax= 3.67D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.43D-08 CP: 1.00D+00 1.00D+00 5.44D-01 4.17D-01 8.94D-01 CP: 7.84D-01 E= -2856.97569574195 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 2.80D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97569574195 IErMin= 7 ErrMin= 2.80D-07 ErrMax= 2.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-11 BMatP= 1.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-04-0.284D-02-0.306D-02-0.127D-02 0.116D+00 0.441D+00 Coeff-Com: 0.450D+00 Coeff: -0.178D-04-0.284D-02-0.306D-02-0.127D-02 0.116D+00 0.441D+00 Coeff: 0.450D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.55D-09 MaxDP=9.63D-07 DE=-7.64D-11 OVMax= 1.46D-06 SCF Done: E(RB3LYP) = -2856.97569574 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0086 KE= 2.832503594360D+03 PE=-2.219193718766D+04 EE= 8.752292832929D+03 Leave Link 502 at Sat Mar 29 19:25:08 2014, MaxMem= 1048576000 cpu: 1385.3 (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 19:25:09 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 19:25:09 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 19:26:03 2014, MaxMem= 1048576000 cpu: 431.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.06452385D-01-9.24031588D-01 5.31580578D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000342979 -0.001197339 0.000054105 2 6 -0.000359216 -0.000119217 0.000330952 3 6 0.000071404 0.000000186 0.000131145 4 6 0.000010765 -0.000015192 -0.000052725 5 6 0.000041061 0.000004759 0.000075618 6 1 0.000024441 0.000003046 0.000077804 7 1 -0.000026644 0.000002206 0.000000065 8 1 -0.000020732 0.000018290 -0.000026744 9 1 0.000015905 0.000258972 -0.000179532 10 8 -0.000188139 0.000187887 0.000427494 11 8 -0.000001622 0.000541812 -0.000059770 12 8 -0.000133093 0.000047067 -0.000095270 13 1 0.000086042 -0.000073873 0.000061446 14 8 0.000075168 0.000071820 -0.000025364 15 1 -0.000012690 -0.000010079 0.000016561 16 6 0.002343656 0.003154902 -0.000315708 17 8 -0.000539050 -0.000853417 -0.000223141 18 8 -0.000867278 -0.001229835 0.000271949 19 6 -0.000369102 -0.000077397 -0.000034731 20 1 0.000071577 0.000146680 -0.000253803 21 1 -0.000029301 -0.000002540 -0.000044986 22 1 0.000105192 0.000079321 -0.000066533 23 6 0.000642533 -0.000410312 0.000499436 24 6 -0.000750647 -0.000703412 -0.000483154 25 6 0.000127553 0.000065265 -0.000060918 26 6 0.000042574 -0.000131053 -0.000075295 27 6 -0.000301299 -0.000289506 -0.000041512 28 1 0.000258517 0.000195708 0.000140515 29 1 0.000056035 0.000018507 0.000016160 30 1 -0.000093655 0.000028601 -0.000141924 31 1 0.000164345 0.000047433 0.000145439 32 1 0.000224697 0.000119798 0.000176873 33 8 0.000179318 0.000065933 0.000083963 34 8 0.000537951 0.000575744 0.000531201 35 8 0.000041421 0.000139882 0.000122153 36 1 -0.000099299 -0.000150319 0.000024731 37 8 -0.000236325 -0.000118681 -0.000012541 38 1 0.000011558 -0.000189138 0.000043136 39 6 -0.001005963 0.001642172 -0.001165362 40 8 0.000123600 -0.000453595 0.000634463 41 8 0.000554495 -0.000994097 0.000127110 42 6 -0.000060353 -0.000078298 -0.000125809 43 1 0.000012076 0.000010571 -0.000035049 44 1 0.000032745 0.000012825 0.000043591 45 1 -0.000013443 -0.000011823 0.000038173 46 6 0.000592259 0.000209325 0.000018387 47 6 0.000263548 -0.000064289 0.000304378 48 6 -0.000071821 0.000262628 -0.000101559 49 6 0.000396724 0.000188781 -0.000400203 50 6 -0.000250149 -0.000427574 -0.000301427 51 1 0.000022284 -0.000146545 0.000095428 52 1 -0.000009881 -0.000022618 -0.000066803 53 1 -0.000112333 -0.000003167 0.000291648 54 1 0.000215537 -0.000028434 -0.000012369 55 1 0.000020236 0.000168499 -0.000043494 56 8 -0.000262538 -0.000287349 -0.000155979 57 8 -0.000036103 -0.001255014 -0.000585207 58 8 -0.000277760 -0.000141215 -0.000099226 59 1 0.000258846 0.000223461 -0.000052245 60 8 -0.000586040 0.000122744 -0.000196843 61 1 -0.000021964 -0.000285640 0.000184225 62 6 -0.001515694 0.000209102 -0.000238824 63 8 0.000152921 0.000007991 -0.000272078 64 8 0.000755261 -0.000146031 0.000473855 65 6 -0.000149879 -0.000277747 -0.000076207 66 1 0.000010721 -0.000008475 0.000036684 67 1 -0.000050263 0.000085282 -0.000072338 68 1 0.000085247 0.000085361 -0.000034707 69 6 -0.000116022 0.000020036 0.000090049 70 6 -0.000204570 0.000423689 0.000233565 71 6 0.000249405 -0.000726805 0.000233324 72 6 0.000171474 -0.000016431 0.000133439 73 6 0.000061812 0.000508655 0.000442052 74 1 -0.000162397 0.000032237 0.000105031 75 1 0.000075890 0.000343425 -0.000049038 76 1 -0.000072071 0.000084872 -0.000063375 77 1 0.000180506 -0.000235253 -0.000145008 78 1 -0.000149171 0.000117939 0.000165422 79 8 0.000111601 0.000253450 0.000009386 80 8 0.000212011 0.000054699 0.000423468 81 1 -0.000039704 0.000123084 -0.000186650 82 8 0.000626214 0.000076012 -0.001186883 83 1 -0.000310490 -0.000145202 0.000311973 84 8 -0.000046596 -0.000117248 0.000463410 85 1 -0.000020992 0.000402786 -0.000062563 86 6 -0.000440559 0.000186007 -0.000370125 87 8 -0.000027541 -0.000252078 -0.000131331 88 8 0.000075344 0.000131395 0.000194731 89 1 -0.000007098 -0.000064606 0.000139814 ------------------------------------------------------------------- Cartesian Forces: Max 0.003154902 RMS 0.000412891 Leave Link 716 at Sat Mar 29 19:26:03 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 0.001406949 RMS 0.000289535 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 = .28954D-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 26 DE= -7.54D-06 DEPred=-1.43D-04 R= 5.26D-02 Trust test= 5.26D-02 RLast= 1.38D-01 DXMaxT set to 5.75D-01 ITU= -1 1 -1 1 1 1 1 0 1 0 1 1 0 0 0 -1 1 1 1 1 ITU= 0 -1 0 0 1 0 Eigenvalues --- 0.00102 0.00297 0.00364 0.00476 0.00517 Eigenvalues --- 0.00532 0.00552 0.00569 0.00601 0.00641 Eigenvalues --- 0.00654 0.00710 0.00806 0.01016 0.01163 Eigenvalues --- 0.01204 0.01276 0.01287 0.01349 0.01397 Eigenvalues --- 0.01407 0.01425 0.01463 0.01507 0.01527 Eigenvalues --- 0.01544 0.01565 0.01574 0.01615 0.01787 Eigenvalues --- 0.01842 0.01876 0.01906 0.02054 0.02143 Eigenvalues --- 0.02193 0.02234 0.02294 0.02371 0.02906 Eigenvalues --- 0.02964 0.03047 0.03309 0.03526 0.03667 Eigenvalues --- 0.03741 0.04100 0.04266 0.04393 0.04399 Eigenvalues --- 0.04455 0.04537 0.04625 0.04635 0.04689 Eigenvalues --- 0.04766 0.04884 0.04889 0.04922 0.05014 Eigenvalues --- 0.05063 0.05107 0.05238 0.05281 0.05428 Eigenvalues --- 0.05489 0.05534 0.05647 0.05739 0.05848 Eigenvalues --- 0.05921 0.05977 0.06084 0.06223 0.06453 Eigenvalues --- 0.06479 0.06550 0.06629 0.06678 0.06781 Eigenvalues --- 0.06884 0.06980 0.07033 0.07120 0.07169 Eigenvalues --- 0.07349 0.07414 0.07543 0.07720 0.07968 Eigenvalues --- 0.08249 0.08388 0.08628 0.09041 0.09461 Eigenvalues --- 0.09566 0.09662 0.09855 0.10174 0.10240 Eigenvalues --- 0.10286 0.10695 0.10754 0.10759 0.10913 Eigenvalues --- 0.11637 0.11731 0.11790 0.12313 0.12673 Eigenvalues --- 0.13407 0.14966 0.15211 0.15411 0.15761 Eigenvalues --- 0.15839 0.15918 0.15966 0.15980 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16007 0.16011 Eigenvalues --- 0.16014 0.16028 0.16045 0.16108 0.16152 Eigenvalues --- 0.16250 0.16367 0.16484 0.16618 0.16823 Eigenvalues --- 0.16891 0.17209 0.17761 0.17954 0.18563 Eigenvalues --- 0.18827 0.19409 0.19511 0.19744 0.20071 Eigenvalues --- 0.20317 0.20449 0.20762 0.21256 0.21672 Eigenvalues --- 0.22278 0.22815 0.23571 0.23873 0.24253 Eigenvalues --- 0.24510 0.24964 0.25009 0.25020 0.25136 Eigenvalues --- 0.25198 0.25395 0.25495 0.25753 0.25899 Eigenvalues --- 0.26113 0.26577 0.26690 0.27035 0.27427 Eigenvalues --- 0.27477 0.27572 0.27730 0.27843 0.28053 Eigenvalues --- 0.28075 0.28643 0.28955 0.29663 0.30229 Eigenvalues --- 0.30418 0.30513 0.30624 0.30685 0.30720 Eigenvalues --- 0.30764 0.30799 0.30828 0.30878 0.30896 Eigenvalues --- 0.31000 0.31064 0.31118 0.31138 0.31149 Eigenvalues --- 0.31184 0.31472 0.31532 0.31601 0.31709 Eigenvalues --- 0.31781 0.31828 0.31886 0.31916 0.31930 Eigenvalues --- 0.31941 0.31947 0.32421 0.32682 0.33371 Eigenvalues --- 0.33540 0.35012 0.36377 0.37251 0.37863 Eigenvalues --- 0.38003 0.38310 0.38987 0.40154 0.40265 Eigenvalues --- 0.40793 0.41072 0.41270 0.41467 0.41817 Eigenvalues --- 0.42267 0.42409 0.42664 0.42817 0.43089 Eigenvalues --- 0.43173 0.43619 0.44147 0.44236 0.44627 Eigenvalues --- 0.44832 0.45175 0.46151 0.46866 0.47769 Eigenvalues --- 0.49754 0.52074 0.52710 0.52963 0.53114 Eigenvalues --- 0.53242 0.53420 0.53529 0.53630 0.53853 Eigenvalues --- 0.54014 0.54050 0.54270 0.54392 0.54568 Eigenvalues --- 0.55388 0.78085 0.89529 0.89825 0.90299 Eigenvalues --- 0.92155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-8.65009576D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.82D-04 SmlDif= 1.00D-05 RMS Error= 0.7106480706D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.51780 0.49537 -0.00920 0.10559 -0.10956 Iteration 1 RMS(Cart)= 0.02062991 RMS(Int)= 0.00007137 Iteration 2 RMS(Cart)= 0.00018861 RMS(Int)= 0.00001086 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001086 ITry= 1 IFail=0 DXMaxC= 8.21D-02 DCOld= 1.00D+10 DXMaxT= 5.75D-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 -0.00009 0.00022 -0.00037 -0.00015 2.53874 R2 2.59016 -0.00051 -0.00026 0.00008 -0.00018 2.58998 R3 2.85427 -0.00038 -0.00009 -0.00007 -0.00015 2.85412 R4 2.89149 -0.00014 0.00027 -0.00056 -0.00030 2.89119 R5 2.07062 -0.00029 0.00001 -0.00040 -0.00039 2.07023 R6 2.77192 -0.00006 -0.00028 0.00095 0.00067 2.77259 R7 2.60955 -0.00002 0.00036 -0.00072 -0.00036 2.60919 R8 2.90739 0.00000 -0.00004 0.00012 0.00008 2.90747 R9 2.06457 -0.00005 0.00019 -0.00041 -0.00022 2.06435 R10 2.67019 -0.00002 -0.00008 0.00010 0.00001 2.67021 R11 2.84469 0.00001 0.00007 -0.00003 0.00004 2.84473 R12 2.07790 0.00001 0.00025 -0.00045 -0.00020 2.07769 R13 2.70887 -0.00006 -0.00024 0.00035 0.00011 2.70898 R14 2.05030 0.00002 0.00009 -0.00013 -0.00004 2.05026 R15 2.71672 0.00040 -0.00014 0.00047 0.00033 2.71705 R16 1.83550 -0.00001 0.00002 -0.00003 -0.00001 1.83549 R17 1.83335 0.00002 -0.00002 0.00006 0.00004 1.83338 R18 2.54312 -0.00079 0.00015 -0.00066 -0.00051 2.54261 R19 2.28735 0.00002 0.00029 -0.00051 -0.00021 2.28714 R20 2.72389 -0.00028 0.00027 -0.00055 -0.00028 2.72361 R21 2.06145 0.00018 0.00000 0.00005 0.00005 2.06151 R22 2.06337 -0.00004 0.00003 -0.00015 -0.00012 2.06325 R23 2.06788 -0.00005 0.00034 -0.00057 -0.00023 2.06765 R24 2.89382 0.00044 0.00024 0.00000 0.00025 2.89406 R25 2.08220 0.00016 0.00032 -0.00040 -0.00008 2.08212 R26 2.69556 -0.00004 -0.00036 0.00061 0.00024 2.69581 R27 2.88530 0.00034 -0.00002 0.00036 0.00033 2.88564 R28 2.91303 0.00003 0.00000 -0.00002 -0.00002 2.91302 R29 2.06431 0.00002 -0.00010 0.00011 0.00002 2.06433 R30 2.65770 -0.00035 0.00049 -0.00096 -0.00047 2.65723 R31 2.70218 -0.00002 -0.00038 0.00039 0.00002 2.70220 R32 2.91758 -0.00002 0.00008 -0.00013 -0.00005 2.91753 R33 2.06709 -0.00004 0.00018 -0.00033 -0.00016 2.06693 R34 2.67428 0.00003 0.00012 -0.00022 -0.00010 2.67418 R35 2.90828 -0.00058 -0.00044 -0.00056 -0.00100 2.90729 R36 2.07503 -0.00016 0.00012 -0.00025 -0.00013 2.07490 R37 2.66655 0.00000 0.00015 -0.00030 -0.00015 2.66640 R38 2.06843 -0.00002 0.00012 -0.00023 -0.00011 2.06832 R39 2.71848 0.00009 0.00011 -0.00009 0.00003 2.71851 R40 1.83710 0.00001 -0.00007 0.00008 0.00001 1.83711 R41 1.84131 -0.00008 -0.00006 0.00010 0.00004 1.84135 R42 2.52389 -0.00028 0.00011 -0.00042 -0.00031 2.52358 R43 2.29433 -0.00001 0.00012 -0.00020 -0.00008 2.29424 R44 2.72402 0.00010 0.00002 0.00006 0.00008 2.72410 R45 2.06520 -0.00003 0.00010 -0.00023 -0.00013 2.06507 R46 2.06483 -0.00004 0.00013 -0.00029 -0.00016 2.06467 R47 2.05906 -0.00004 0.00014 -0.00031 -0.00017 2.05890 R48 2.90889 -0.00032 0.00013 -0.00023 -0.00010 2.90880 R49 2.07148 -0.00003 0.00017 -0.00035 -0.00018 2.07130 R50 2.70036 -0.00004 0.00038 -0.00082 -0.00044 2.69992 R51 2.87487 0.00011 -0.00007 0.00019 0.00012 2.87499 R52 2.93418 0.00035 0.00094 -0.00140 -0.00046 2.93372 R53 2.06472 -0.00010 0.00008 -0.00021 -0.00013 2.06460 R54 2.69482 0.00001 -0.00034 0.00071 0.00037 2.69519 R55 2.66094 0.00007 0.00014 -0.00048 -0.00034 2.66061 R56 2.89538 0.00008 0.00009 -0.00021 -0.00012 2.89526 R57 2.07537 -0.00001 0.00023 -0.00036 -0.00013 2.07524 R58 2.67039 0.00014 -0.00012 0.00029 0.00017 2.67056 R59 2.95606 -0.00040 -0.00003 -0.00062 -0.00065 2.95541 R60 2.07299 -0.00015 0.00046 -0.00100 -0.00054 2.07246 R61 2.68828 0.00026 -0.00064 0.00134 0.00070 2.68898 R62 2.06241 -0.00003 0.00014 -0.00033 -0.00019 2.06221 R63 2.69631 0.00065 -0.00038 0.00092 0.00054 2.69685 R64 1.84055 0.00017 0.00013 -0.00017 -0.00004 1.84052 R65 1.83851 -0.00018 -0.00030 0.00044 0.00014 1.83865 R66 2.53086 -0.00040 -0.00046 0.00040 -0.00006 2.53080 R67 2.29202 -0.00072 0.00042 -0.00096 -0.00053 2.29149 R68 2.73820 -0.00009 0.00056 -0.00092 -0.00036 2.73784 R69 2.06373 -0.00003 0.00001 -0.00010 -0.00009 2.06363 R70 2.06338 0.00007 -0.00011 0.00028 0.00017 2.06355 R71 2.05918 0.00002 0.00022 -0.00040 -0.00018 2.05900 R72 2.92619 -0.00053 -0.00041 0.00063 0.00023 2.92643 R73 2.07147 -0.00003 0.00013 -0.00031 -0.00019 2.07129 R74 2.70350 0.00025 0.00011 0.00011 0.00022 2.70373 R75 2.92252 0.00017 0.00047 -0.00033 0.00014 2.92266 R76 2.91795 -0.00087 -0.00192 0.00204 0.00010 2.91804 R77 2.07147 -0.00008 0.00027 -0.00053 -0.00026 2.07121 R78 2.75636 -0.00013 -0.00003 0.00037 0.00035 2.75670 R79 2.59405 0.00014 0.00011 -0.00014 -0.00003 2.59401 R80 2.90813 0.00041 0.00090 -0.00171 -0.00083 2.90730 R81 2.07683 0.00007 0.00082 -0.00110 -0.00029 2.07655 R82 2.68846 -0.00024 -0.00073 -0.00004 -0.00078 2.68768 R83 2.90116 0.00080 0.00022 0.00043 0.00066 2.90183 R84 2.07146 -0.00010 0.00015 -0.00037 -0.00022 2.07124 R85 2.67302 0.00036 0.00006 0.00036 0.00042 2.67344 R86 2.07159 0.00000 0.00022 -0.00035 -0.00013 2.07145 R87 1.84410 -0.00007 -0.00074 0.00097 0.00023 1.84433 R88 1.83385 0.00036 0.00042 -0.00013 0.00029 1.83414 R89 1.85061 0.00008 0.00010 0.00006 0.00016 1.85077 R90 2.53072 -0.00008 -0.00054 0.00100 0.00046 2.53118 R91 2.28702 -0.00015 0.00041 -0.00092 -0.00051 2.28652 R92 1.85874 -0.00001 0.00005 -0.00019 -0.00013 1.85860 A1 2.15970 0.00028 0.00001 0.00016 0.00017 2.15987 A2 2.10422 0.00058 -0.00026 0.00070 0.00044 2.10466 A3 2.01769 -0.00085 0.00030 -0.00104 -0.00075 2.01694 A4 1.92532 -0.00017 0.00012 -0.00047 -0.00035 1.92497 A5 1.90845 -0.00002 0.00003 -0.00053 -0.00050 1.90795 A6 1.92458 0.00032 0.00010 0.00033 0.00043 1.92501 A7 1.87548 0.00022 0.00042 -0.00032 0.00009 1.87557 A8 1.96330 -0.00002 0.00027 -0.00008 0.00019 1.96349 A9 1.86447 -0.00034 -0.00097 0.00109 0.00012 1.86460 A10 1.89153 -0.00004 -0.00022 -0.00003 -0.00025 1.89128 A11 1.88929 -0.00003 0.00051 -0.00070 -0.00019 1.88911 A12 1.96368 0.00006 -0.00047 0.00097 0.00050 1.96418 A13 1.90169 0.00002 0.00035 -0.00054 -0.00019 1.90150 A14 1.95289 -0.00002 -0.00013 0.00028 0.00015 1.95304 A15 1.86291 0.00001 0.00002 -0.00007 -0.00005 1.86286 A16 1.92018 -0.00007 -0.00003 -0.00019 -0.00022 1.91996 A17 1.87513 0.00005 0.00044 -0.00061 -0.00017 1.87497 A18 1.85899 -0.00005 -0.00007 0.00013 0.00006 1.85906 A19 1.91447 -0.00002 0.00008 -0.00003 0.00004 1.91451 A20 1.96516 0.00009 -0.00012 0.00025 0.00013 1.96529 A21 1.92715 0.00000 -0.00029 0.00042 0.00013 1.92728 A22 2.13027 -0.00017 0.00011 -0.00035 -0.00024 2.13003 A23 2.05417 0.00011 0.00003 0.00005 0.00008 2.05425 A24 2.09850 0.00006 -0.00014 0.00027 0.00014 2.09864 A25 2.02348 -0.00010 -0.00041 0.00036 -0.00006 2.02342 A26 2.05959 -0.00007 -0.00015 0.00030 0.00015 2.05974 A27 1.88703 -0.00014 -0.00035 0.00038 0.00003 1.88706 A28 1.88702 0.00001 -0.00007 0.00016 0.00009 1.88711 A29 2.09211 -0.00119 0.00068 -0.00139 -0.00074 2.09137 A30 2.09840 0.00069 -0.00011 0.00085 0.00072 2.09911 A31 2.09189 0.00056 -0.00018 0.00094 0.00074 2.09262 A32 2.15369 -0.00117 0.00013 -0.00066 -0.00053 2.15316 A33 1.93091 -0.00029 0.00064 -0.00119 -0.00055 1.93036 A34 1.83203 0.00010 -0.00006 0.00020 0.00015 1.83217 A35 1.94360 0.00004 -0.00051 0.00085 0.00034 1.94394 A36 1.92335 0.00018 -0.00013 0.00031 0.00019 1.92353 A37 1.92703 -0.00008 -0.00005 -0.00004 -0.00009 1.92694 A38 1.90470 0.00007 0.00010 -0.00011 -0.00002 1.90468 A39 1.89255 -0.00015 -0.00031 0.00066 0.00035 1.89290 A40 1.94189 -0.00003 -0.00068 0.00031 -0.00036 1.94152 A41 1.94794 0.00053 0.00136 -0.00075 0.00061 1.94856 A42 1.91762 0.00000 -0.00088 0.00047 -0.00041 1.91721 A43 1.85561 -0.00002 0.00086 -0.00134 -0.00048 1.85513 A44 1.90617 -0.00033 -0.00031 0.00059 0.00027 1.90644 A45 1.93649 0.00003 0.00017 -0.00002 0.00014 1.93663 A46 1.98221 0.00015 -0.00077 0.00164 0.00087 1.98308 A47 1.84876 -0.00031 0.00001 -0.00125 -0.00124 1.84752 A48 1.83886 0.00006 -0.00006 0.00124 0.00118 1.84004 A49 1.90717 -0.00009 0.00120 -0.00188 -0.00068 1.90649 A50 1.95102 0.00016 -0.00046 0.00014 -0.00032 1.95070 A51 1.93830 -0.00013 -0.00020 0.00004 -0.00016 1.93814 A52 1.87612 0.00001 -0.00002 0.00000 -0.00002 1.87609 A53 1.92948 0.00014 -0.00018 0.00063 0.00045 1.92993 A54 1.88999 0.00008 0.00101 -0.00143 -0.00041 1.88958 A55 1.96733 -0.00010 -0.00054 0.00046 -0.00007 1.96725 A56 1.85812 0.00001 -0.00001 0.00023 0.00022 1.85833 A57 1.91620 0.00009 0.00014 -0.00089 -0.00075 1.91545 A58 1.89534 -0.00009 0.00024 0.00014 0.00038 1.89572 A59 1.96272 0.00032 0.00043 -0.00034 0.00009 1.96281 A60 1.88638 0.00008 0.00061 -0.00088 -0.00027 1.88611 A61 1.95652 -0.00044 -0.00139 0.00124 -0.00015 1.95636 A62 1.84289 0.00003 0.00002 0.00074 0.00076 1.84366 A63 1.89581 0.00064 0.00156 -0.00090 0.00066 1.89647 A64 1.89025 -0.00065 -0.00257 0.00151 -0.00105 1.88919 A65 1.92218 0.00018 0.00052 0.00084 0.00136 1.92354 A66 1.91423 -0.00007 -0.00002 -0.00147 -0.00150 1.91273 A67 1.91612 0.00001 0.00125 -0.00074 0.00051 1.91663 A68 1.92483 -0.00010 -0.00076 0.00076 0.00000 1.92483 A69 2.00111 0.00000 -0.00110 0.00136 0.00026 2.00137 A70 2.03280 0.00035 0.00077 -0.00048 0.00029 2.03310 A71 1.86085 -0.00028 -0.00070 0.00075 0.00005 1.86089 A72 1.87898 -0.00010 -0.00078 0.00089 0.00011 1.87909 A73 1.96005 -0.00018 -0.00058 0.00030 -0.00029 1.95976 A74 2.14464 0.00061 0.00073 -0.00103 -0.00032 2.14432 A75 2.17767 -0.00047 -0.00080 0.00041 -0.00040 2.17727 A76 2.01486 0.00006 0.00013 -0.00016 -0.00003 2.01483 A77 1.92643 0.00004 0.00004 -0.00001 0.00004 1.92646 A78 1.92484 -0.00006 -0.00015 0.00015 0.00000 1.92484 A79 1.83797 0.00000 -0.00009 0.00012 0.00003 1.83800 A80 1.90619 0.00001 0.00006 -0.00008 -0.00002 1.90617 A81 1.93457 -0.00002 0.00009 -0.00018 -0.00009 1.93447 A82 1.93330 0.00003 0.00004 0.00001 0.00005 1.93335 A83 1.88800 0.00020 -0.00060 0.00258 0.00198 1.88998 A84 1.90359 0.00007 -0.00085 0.00044 -0.00040 1.90319 A85 1.92547 -0.00078 0.00265 -0.00666 -0.00401 1.92147 A86 1.92098 -0.00022 -0.00029 0.00010 -0.00019 1.92079 A87 1.87005 0.00014 -0.00086 0.00229 0.00142 1.87148 A88 1.95450 0.00057 -0.00006 0.00132 0.00126 1.95577 A89 1.92920 0.00024 0.00074 -0.00031 0.00043 1.92963 A90 1.97652 -0.00027 0.00037 -0.00082 -0.00047 1.97605 A91 1.87999 -0.00045 -0.00032 -0.00111 -0.00143 1.87857 A92 1.82791 -0.00004 -0.00011 0.00003 -0.00008 1.82784 A93 1.93459 0.00000 -0.00017 0.00021 0.00004 1.93463 A94 1.91624 0.00056 -0.00051 0.00209 0.00158 1.91782 A95 1.91823 0.00029 0.00018 0.00059 0.00076 1.91899 A96 1.87090 -0.00006 -0.00034 0.00070 0.00036 1.87126 A97 1.96524 -0.00009 0.00015 -0.00090 -0.00075 1.96449 A98 1.88682 -0.00010 0.00001 0.00005 0.00006 1.88689 A99 1.88517 -0.00012 0.00050 -0.00146 -0.00096 1.88421 A100 1.93624 0.00010 -0.00050 0.00108 0.00058 1.93681 A101 1.94054 -0.00041 0.00046 -0.00124 -0.00077 1.93977 A102 1.89545 0.00019 -0.00045 0.00110 0.00066 1.89611 A103 1.86876 0.00026 -0.00041 0.00143 0.00101 1.86977 A104 1.89666 0.00010 -0.00074 0.00159 0.00086 1.89752 A105 1.94707 0.00020 0.00111 -0.00193 -0.00082 1.94625 A106 1.91467 -0.00034 -0.00001 -0.00092 -0.00092 1.91375 A107 1.90344 -0.00046 0.00158 -0.00470 -0.00312 1.90032 A108 1.88736 0.00002 -0.00204 0.00278 0.00074 1.88810 A109 1.91154 0.00038 0.00071 0.00078 0.00149 1.91303 A110 1.92537 0.00033 0.00003 0.00016 0.00018 1.92554 A111 1.91288 -0.00013 0.00043 -0.00074 -0.00031 1.91257 A112 1.92294 -0.00014 -0.00071 0.00171 0.00100 1.92394 A113 1.95502 -0.00010 -0.00095 0.00114 0.00019 1.95521 A114 2.04821 0.00084 0.00043 -0.00010 0.00033 2.04853 A115 1.86039 0.00021 0.00123 -0.00150 -0.00027 1.86012 A116 1.84868 0.00053 0.00103 -0.00143 -0.00040 1.84828 A117 1.98886 0.00040 0.00106 -0.00115 -0.00008 1.98878 A118 2.11377 -0.00011 -0.00054 0.00045 -0.00008 2.11369 A119 2.18042 -0.00029 -0.00058 0.00079 0.00021 2.18063 A120 2.00672 -0.00054 0.00006 -0.00103 -0.00097 2.00574 A121 1.92479 -0.00008 -0.00021 0.00021 0.00000 1.92479 A122 1.90872 0.00014 0.00007 -0.00018 -0.00011 1.90861 A123 1.83422 0.00008 0.00000 0.00023 0.00023 1.83445 A124 1.91898 -0.00006 0.00030 -0.00061 -0.00031 1.91867 A125 1.93755 -0.00011 -0.00037 0.00045 0.00008 1.93763 A126 1.93796 0.00003 0.00018 -0.00006 0.00012 1.93808 A127 1.88676 0.00002 -0.00060 -0.00029 -0.00088 1.88588 A128 1.97604 0.00032 0.00034 0.00015 0.00044 1.97648 A129 1.97777 -0.00090 -0.00175 0.00247 0.00073 1.97850 A130 1.83069 -0.00018 0.00049 -0.00109 -0.00059 1.83009 A131 1.86234 0.00029 0.00073 -0.00193 -0.00120 1.86114 A132 1.92029 0.00050 0.00096 0.00024 0.00121 1.92151 A133 1.92199 -0.00014 -0.00041 -0.00026 -0.00068 1.92131 A134 1.90599 -0.00008 0.00036 -0.00031 -0.00002 1.90597 A135 1.97547 -0.00004 0.00086 -0.00099 -0.00009 1.97538 A136 1.88188 0.00011 0.00011 -0.00024 -0.00010 1.88178 A137 1.88675 0.00015 -0.00023 0.00068 0.00044 1.88719 A138 1.88925 0.00002 -0.00073 0.00119 0.00047 1.88972 A139 1.94493 0.00025 0.00014 0.00004 0.00007 1.94499 A140 1.88913 0.00005 -0.00008 0.00048 0.00043 1.88956 A141 1.87728 -0.00067 -0.00103 0.00005 -0.00095 1.87633 A142 1.90299 -0.00009 -0.00081 0.00186 0.00107 1.90406 A143 1.92538 0.00051 0.00189 -0.00156 0.00038 1.92576 A144 1.92381 -0.00007 -0.00014 -0.00088 -0.00104 1.92277 A145 1.93355 -0.00005 0.00096 -0.00078 0.00010 1.93366 A146 1.86623 0.00005 -0.00042 0.00049 0.00008 1.86631 A147 1.93924 -0.00017 -0.00079 -0.00024 -0.00099 1.93825 A148 1.87413 -0.00023 0.00012 -0.00196 -0.00181 1.87232 A149 1.99497 0.00049 0.00026 0.00297 0.00325 1.99821 A150 1.84790 -0.00012 -0.00020 -0.00070 -0.00091 1.84699 A151 1.89845 -0.00093 -0.00107 0.00036 -0.00072 1.89773 A152 1.94161 0.00141 0.00053 0.00312 0.00365 1.94526 A153 1.90652 -0.00022 0.00019 -0.00120 -0.00101 1.90551 A154 1.89116 -0.00039 0.00052 -0.00215 -0.00166 1.88951 A155 1.91106 0.00005 -0.00091 0.00008 -0.00082 1.91024 A156 1.91476 0.00006 0.00071 -0.00023 0.00049 1.91525 A157 1.98079 0.00012 -0.00054 0.00133 0.00077 1.98157 A158 1.86051 0.00028 0.00119 -0.00003 0.00116 1.86167 A159 1.87252 -0.00048 0.00084 -0.00408 -0.00324 1.86928 A160 1.88669 0.00016 0.00075 -0.00137 -0.00062 1.88607 A161 1.97635 0.00041 0.00121 -0.00130 -0.00010 1.97625 A162 2.16241 -0.00041 -0.00055 0.00046 -0.00010 2.16231 A163 2.14409 0.00001 -0.00054 0.00079 0.00024 2.14433 A164 1.86242 -0.00022 -0.00062 0.00069 0.00007 1.86249 D1 0.01338 -0.00014 -0.00046 0.00080 0.00033 0.01371 D2 -3.10467 -0.00007 -0.00068 0.00224 0.00156 -3.10311 D3 3.09179 -0.00009 0.00058 -0.00290 -0.00232 3.08947 D4 -0.02626 -0.00002 0.00036 -0.00145 -0.00109 -0.02735 D5 -0.27536 0.00011 -0.00063 0.00072 0.00009 -0.27528 D6 2.92655 0.00002 -0.00161 0.00419 0.00258 2.92914 D7 2.60526 -0.00063 -0.00371 -0.01372 -0.01743 2.58783 D8 -0.57915 0.00113 0.01551 -0.00306 0.01245 -0.56669 D9 -0.59459 -0.00055 -0.00276 -0.01709 -0.01985 -0.61444 D10 2.50419 0.00121 0.01647 -0.00643 0.01004 2.51423 D11 0.96415 0.00002 -0.00005 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Threshold Converged? Maximum Force 0.001407 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.082131 0.001800 NO RMS Displacement 0.020679 0.001200 NO Predicted change in Energy=-1.260525D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:26:03 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 -7.367720 0.803717 0.832065 2 6 0 -5.553082 -0.040978 -0.503410 3 6 0 -6.368745 0.356898 -1.735133 4 6 0 -7.841993 -0.004785 -1.478400 5 6 0 -8.262177 0.482089 -0.117324 6 1 0 -6.004885 -0.221351 -2.587533 7 1 0 -8.443157 0.493925 -2.252171 8 1 0 -9.314012 0.606298 0.117917 9 1 0 -5.709170 -1.099941 -0.270184 10 8 0 -6.010486 0.736726 0.653573 11 8 0 -4.220511 0.267851 -0.691230 12 8 0 -6.211645 1.720257 -2.071545 13 1 0 -6.469648 2.253091 -1.301513 14 8 0 -7.940679 -1.428958 -1.608793 15 1 0 -8.794604 -1.707164 -1.241817 16 6 0 -7.823658 1.352431 2.163284 17 8 0 -7.113268 1.087871 3.274906 18 8 0 -8.817459 2.039818 2.231755 19 6 0 -6.184855 -0.009531 3.379901 20 1 0 -5.181136 0.308142 3.094068 21 1 0 -6.204237 -0.295686 4.433383 22 1 0 -6.503338 -0.861068 2.771116 23 6 0 -2.246270 -1.116980 -0.770842 24 6 0 -0.869236 0.821020 -0.957333 25 6 0 -1.735489 1.615358 0.040093 26 6 0 -2.519366 0.666334 0.972021 27 6 0 -3.250086 -0.397729 0.134939 28 1 0 -1.515466 -1.641225 -0.134380 29 1 0 -2.456246 2.197422 -0.541326 30 1 0 -1.805754 0.151784 1.628966 31 1 0 -3.744269 -1.122182 0.789841 32 1 0 -0.481925 1.472686 -1.743877 33 8 0 -1.571047 -0.197020 -1.626890 34 8 0 0.223725 0.299766 -0.196768 35 8 0 -0.945337 2.549680 0.750900 36 1 0 -0.209831 2.049933 1.143803 37 8 0 -3.396980 1.359284 1.832560 38 1 0 -4.186552 1.602731 1.316072 39 6 0 -2.922694 -2.190729 -1.620127 40 8 0 -2.215272 -2.493254 -2.711634 41 8 0 -3.951145 -2.743193 -1.286936 42 6 0 -2.769275 -3.535202 -3.539544 43 1 0 -2.845209 -4.468681 -2.976485 44 1 0 -3.761497 -3.248501 -3.895938 45 1 0 -2.074981 -3.640448 -4.372572 46 6 0 2.595132 0.575133 -0.612156 47 6 0 3.712364 -1.144351 0.570617 48 6 0 3.003955 -2.093514 -0.433064 49 6 0 1.518619 -1.731992 -0.535161 50 6 0 1.329444 -0.234837 -0.945820 51 1 0 3.336678 0.394020 -1.398736 52 1 0 3.080505 -3.111158 -0.027454 53 1 0 1.054829 -2.367782 -1.298976 54 1 0 1.118446 -0.160210 -2.013900 55 1 0 3.650784 -1.544060 1.585545 56 8 0 3.105251 0.143724 0.650760 57 8 0 5.053919 -1.016859 0.162880 58 8 0 3.559710 -2.023024 -1.730486 59 1 0 4.480490 -2.331466 -1.655498 60 8 0 0.933134 -2.003162 0.733085 61 1 0 0.447567 -1.197078 0.980317 62 6 0 2.281032 2.063695 -0.623135 63 8 0 2.474819 2.668887 0.555743 64 8 0 1.879355 2.611793 -1.627452 65 6 0 2.109205 4.070382 0.589879 66 1 0 2.671505 4.626732 -0.162995 67 1 0 1.037912 4.169588 0.403027 68 1 0 2.363804 4.405866 1.594770 69 6 0 7.400235 -1.450355 0.564303 70 6 0 7.519693 0.767150 -0.389830 71 6 0 6.612056 1.408944 0.681960 72 6 0 6.233511 0.397218 1.777417 73 6 0 6.051686 -1.007000 1.183179 74 1 0 7.962711 -1.995823 1.330770 75 1 0 5.696481 1.764990 0.189566 76 1 0 7.078836 0.349165 2.473437 77 1 0 5.764687 -1.709398 1.974285 78 1 0 6.911089 0.375549 -1.212964 79 8 0 8.243367 -0.352605 0.202198 80 8 0 8.436921 1.642569 -0.915776 81 1 0 8.677830 2.259660 -0.199049 82 8 0 7.323585 2.504133 1.245088 83 1 0 6.826385 2.796429 2.025721 84 8 0 5.133534 0.859191 2.537733 85 1 0 4.361110 0.933430 1.940200 86 6 0 7.237492 -2.413456 -0.634839 87 8 0 8.111792 -2.180046 -1.622374 88 8 0 6.424378 -3.308557 -0.675783 89 1 0 8.660754 -1.414718 -1.339094 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1289270 0.0228778 0.0212005 Leave Link 202 at Sat Mar 29 19:26:03 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 7751.2764643537 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 19:26:03 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= 712 712 712 712 712 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:26:06 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 19:26:06 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_Geom9-213031/Gau-37574.chk" B after Tr= 0.001478 0.000758 0.000945 Rot= 1.000000 0.000266 -0.000009 0.000129 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= -2856.87458012674 Leave Link 401 at Sat Mar 29 19:26:11 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= -2856.97362043433 DIIS: error= 5.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97362043433 IErMin= 1 ErrMin= 5.07D-04 ErrMax= 5.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-03 BMatP= 1.19D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.390 Goal= None Shift= 0.000 RMSDP=7.80D-05 MaxDP=5.76D-03 OVMax= 6.04D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 7.80D-05 CP: 1.00D+00 E= -2856.97578335756 Delta-E= -0.002162923231 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97578335756 IErMin= 2 ErrMin= 1.00D-04 ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-05 BMatP= 1.19D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 Coeff-Com: -0.572D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.571D-01 0.106D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=9.80D-04 DE=-2.16D-03 OVMax= 2.13D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.26D-05 CP: 1.00D+00 1.06D+00 E= -2856.97578120356 Delta-E= 0.000002154002 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97578335756 IErMin= 2 ErrMin= 1.00D-04 ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-05 BMatP= 2.40D-05 IDIUse=3 WtCom= 4.58D-01 WtEn= 5.42D-01 Coeff-Com: -0.476D-01 0.645D+00 0.402D+00 Coeff-En: 0.000D+00 0.523D+00 0.477D+00 Coeff: -0.218D-01 0.579D+00 0.443D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=9.32D-06 MaxDP=9.58D-04 DE= 2.15D-06 OVMax= 2.11D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.97580566763 Delta-E= -0.000024464078 Rises=F Damp=F DIIS: error= 7.16D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97580566763 IErMin= 1 ErrMin= 7.16D-05 ErrMax= 7.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 1.36D-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=9.32D-06 MaxDP=9.58D-04 DE=-2.45D-05 OVMax= 2.12D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.44D-05 CP: 1.00D+00 E= -2856.97578934363 Delta-E= 0.000016323998 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97580566763 IErMin= 1 ErrMin= 7.16D-05 ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-05 BMatP= 1.36D-05 IDIUse=3 WtCom= 4.50D-01 WtEn= 5.50D-01 Coeff-Com: 0.635D+00 0.365D+00 Coeff-En: 0.702D+00 0.298D+00 Coeff: 0.672D+00 0.328D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.33D-06 MaxDP=6.74D-04 DE= 1.63D-05 OVMax= 1.55D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.97D-06 CP: 1.00D+00 9.14D-01 E= -2856.97581723519 Delta-E= -0.000027891556 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97581723519 IErMin= 3 ErrMin= 1.47D-05 ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-07 BMatP= 1.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-01 0.801D-01 0.903D+00 Coeff: 0.170D-01 0.801D-01 0.903D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=9.22D-07 MaxDP=1.18D-04 DE=-2.79D-05 OVMax= 1.80D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.66D-07 CP: 1.00D+00 9.28D-01 9.37D-01 E= -2856.97581731177 Delta-E= -0.000000076581 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97581731177 IErMin= 4 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-07 BMatP= 3.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-02 0.434D-01 0.591D+00 0.370D+00 Coeff: -0.421D-02 0.434D-01 0.591D+00 0.370D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.96D-07 MaxDP=6.71D-05 DE=-7.66D-08 OVMax= 9.69D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.70D-07 CP: 1.00D+00 9.29D-01 9.39D-01 3.93D-01 E= -2856.97581747543 Delta-E= -0.000000163658 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97581747543 IErMin= 5 ErrMin= 1.42D-06 ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-09 BMatP= 2.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-02 0.197D-01 0.278D+00 0.198D+00 0.507D+00 Coeff: -0.285D-02 0.197D-01 0.278D+00 0.198D+00 0.507D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.89D-08 MaxDP=1.21D-05 DE=-1.64D-07 OVMax= 2.34D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.95D-08 CP: 1.00D+00 9.29D-01 9.40D-01 4.12D-01 6.89D-01 E= -2856.97581747778 Delta-E= -0.000000002352 Rises=F Damp=F DIIS: error= 5.83D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97581747778 IErMin= 6 ErrMin= 5.83D-07 ErrMax= 5.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-10 BMatP= 3.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02 0.590D-02 0.868D-01 0.706D-01 0.329D+00 0.509D+00 Coeff: -0.114D-02 0.590D-02 0.868D-01 0.706D-01 0.329D+00 0.509D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=3.69D-06 DE=-2.35D-09 OVMax= 6.08D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.99D-08 CP: 1.00D+00 9.29D-01 9.40D-01 4.15D-01 7.61D-01 CP: 6.86D-01 E= -2856.97581747871 Delta-E= -0.000000000930 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97581747871 IErMin= 7 ErrMin= 1.10D-07 ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-11 BMatP= 7.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-03 0.546D-03 0.943D-02 0.105D-01 0.904D-01 0.214D+00 Coeff-Com: 0.675D+00 Coeff: -0.202D-03 0.546D-03 0.943D-02 0.105D-01 0.904D-01 0.214D+00 Coeff: 0.675D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.60D-09 MaxDP=6.47D-07 DE=-9.30D-10 OVMax= 9.59D-07 SCF Done: E(RB3LYP) = -2856.97581748 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0086 KE= 2.832513043664D+03 PE=-2.219412584152D+04 EE= 8.753360516022D+03 Leave Link 502 at Sat Mar 29 19:28:58 2014, MaxMem= 1048576000 cpu: 1331.0 (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 19:28:59 2014, MaxMem= 1048576000 cpu: 4.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 19:28:59 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 19:29:53 2014, MaxMem= 1048576000 cpu: 432.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.82353958D-01-9.28591503D-01 5.33562644D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107374 0.000097671 -0.000027698 2 6 -0.000117908 0.000100513 0.000192253 3 6 -0.000012375 0.000022270 0.000073336 4 6 0.000054019 -0.000124309 0.000022387 5 6 0.000000517 0.000032121 0.000036847 6 1 0.000062898 -0.000043444 0.000004242 7 1 -0.000082875 0.000033168 -0.000003571 8 1 -0.000004868 0.000007810 0.000000001 9 1 -0.000018464 -0.000003141 -0.000083972 10 8 0.000042355 -0.000135931 0.000088731 11 8 -0.000170189 0.000055152 -0.000212976 12 8 -0.000120217 -0.000054430 -0.000017700 13 1 0.000084074 -0.000053218 0.000047815 14 8 0.000105788 0.000104081 -0.000032633 15 1 0.000000185 0.000002977 0.000004006 16 6 0.000223073 -0.000113018 0.000145350 17 8 -0.000107794 -0.000056086 -0.000165330 18 8 -0.000112386 0.000076335 0.000033592 19 6 -0.000044085 0.000112789 -0.000036935 20 1 0.000102465 -0.000022347 -0.000172992 21 1 -0.000052318 0.000043035 -0.000012945 22 1 0.000011970 0.000034177 -0.000096880 23 6 -0.000077290 0.000149151 -0.000081834 24 6 -0.000633000 -0.000769040 -0.000280428 25 6 -0.000037816 0.000110869 -0.000038247 26 6 0.000079495 -0.000090054 0.000076742 27 6 0.000135126 -0.000068992 0.000022787 28 1 0.000039463 0.000038082 0.000046525 29 1 0.000036835 0.000073981 0.000029149 30 1 -0.000046815 0.000093081 -0.000056137 31 1 0.000043111 -0.000013055 0.000048493 32 1 0.000164013 0.000087527 0.000027226 33 8 0.000139331 0.000282280 0.000034442 34 8 0.000500717 0.000492284 0.000401302 35 8 0.000111964 0.000119011 -0.000002745 36 1 -0.000078530 -0.000163325 0.000061515 37 8 -0.000068745 -0.000057653 0.000049376 38 1 0.000022980 0.000021164 0.000058720 39 6 0.000305747 -0.000146653 0.000364716 40 8 -0.000111686 0.000061890 -0.000021764 41 8 -0.000160154 -0.000011009 -0.000210630 42 6 -0.000039816 -0.000036098 -0.000082201 43 1 0.000013199 -0.000008790 0.000025311 44 1 -0.000009423 0.000009926 0.000005855 45 1 0.000018151 0.000001804 -0.000019787 46 6 0.000311116 0.000266637 -0.000105508 47 6 0.000135245 0.000097734 0.000269579 48 6 -0.000147227 0.000180167 0.000023275 49 6 0.000303623 0.000228545 -0.000045835 50 6 0.000058131 -0.000279858 -0.000251450 51 1 -0.000136377 -0.000049108 0.000014288 52 1 0.000104321 -0.000057085 -0.000081365 53 1 -0.000092731 -0.000092492 0.000182789 54 1 0.000060299 0.000016356 -0.000042138 55 1 0.000048640 0.000107363 0.000022714 56 8 -0.000097915 -0.000107687 -0.000030724 57 8 0.000088795 -0.000540288 -0.000303499 58 8 -0.000119707 -0.000195740 -0.000157755 59 1 0.000113490 0.000056306 0.000001850 60 8 -0.000435840 -0.000091429 -0.000258566 61 1 0.000110289 -0.000218153 0.000206529 62 6 -0.000337918 0.000011423 -0.000039044 63 8 -0.000195732 -0.000055240 -0.000167772 64 8 0.000155291 -0.000047637 0.000240976 65 6 -0.000077026 -0.000036670 -0.000130838 66 1 0.000062700 0.000009624 0.000054019 67 1 0.000006181 0.000072849 0.000013151 68 1 0.000078064 0.000105915 0.000026044 69 6 0.000088505 -0.000001473 0.000182681 70 6 -0.000335835 0.000244041 0.000153265 71 6 0.000591210 -0.000757958 -0.000076540 72 6 0.000009866 0.000047518 -0.000053443 73 6 -0.000135072 0.000262611 0.000169035 74 1 -0.000064105 0.000036588 0.000178962 75 1 -0.000113117 0.000279337 -0.000073912 76 1 0.000029533 0.000027528 -0.000004194 77 1 0.000116351 -0.000156615 -0.000021693 78 1 -0.000102281 0.000013663 -0.000009632 79 8 0.000153846 0.000184297 -0.000083344 80 8 0.000184859 -0.000049904 0.000351473 81 1 -0.000127711 -0.000090045 -0.000135261 82 8 0.000391518 0.000125517 -0.000525159 83 1 -0.000225295 0.000229223 0.000294345 84 8 -0.000050632 -0.000195713 0.000144875 85 1 -0.000142218 -0.000027526 0.000080480 86 6 -0.000540130 0.000606789 -0.000443483 87 8 0.000087119 -0.000295549 -0.000002468 88 8 0.000200454 -0.000193433 0.000138186 89 1 -0.000095925 0.000037011 0.000051794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769040 RMS 0.000177180 Leave Link 716 at Sat Mar 29 19:29:53 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 0.000839945 RMS 0.000133299 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 = .13330D-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 26 27 DE= -1.22D-04 DEPred=-1.26D-04 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 9.6620D-01 3.6006D-01 Trust test= 9.66D-01 RLast= 1.20D-01 DXMaxT set to 5.75D-01 ITU= 1 -1 1 -1 1 1 1 1 0 1 0 1 1 0 0 0 -1 1 1 1 ITU= 1 0 -1 0 0 1 0 Eigenvalues --- 0.00119 0.00299 0.00352 0.00483 0.00516 Eigenvalues --- 0.00545 0.00561 0.00565 0.00604 0.00628 Eigenvalues --- 0.00647 0.00733 0.00812 0.01017 0.01166 Eigenvalues --- 0.01206 0.01276 0.01287 0.01348 0.01396 Eigenvalues --- 0.01406 0.01424 0.01464 0.01505 0.01526 Eigenvalues --- 0.01553 0.01569 0.01574 0.01616 0.01788 Eigenvalues --- 0.01818 0.01872 0.01953 0.02053 0.02152 Eigenvalues --- 0.02234 0.02291 0.02341 0.02440 0.02914 Eigenvalues --- 0.02959 0.03085 0.03318 0.03619 0.03689 Eigenvalues --- 0.03729 0.04100 0.04270 0.04389 0.04402 Eigenvalues --- 0.04449 0.04542 0.04616 0.04637 0.04704 Eigenvalues --- 0.04771 0.04885 0.04895 0.04933 0.05017 Eigenvalues --- 0.05088 0.05164 0.05244 0.05377 0.05417 Eigenvalues --- 0.05490 0.05553 0.05648 0.05743 0.05831 Eigenvalues --- 0.05901 0.06005 0.06101 0.06200 0.06460 Eigenvalues --- 0.06493 0.06602 0.06626 0.06737 0.06771 Eigenvalues --- 0.06868 0.06955 0.07042 0.07115 0.07149 Eigenvalues --- 0.07365 0.07415 0.07542 0.07722 0.07956 Eigenvalues --- 0.08288 0.08431 0.08614 0.09104 0.09457 Eigenvalues --- 0.09581 0.09701 0.09787 0.10158 0.10240 Eigenvalues --- 0.10295 0.10695 0.10747 0.10763 0.10910 Eigenvalues --- 0.11717 0.11745 0.11783 0.12326 0.12686 Eigenvalues --- 0.13411 0.14987 0.15212 0.15498 0.15763 Eigenvalues --- 0.15849 0.15918 0.15971 0.15982 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16011 Eigenvalues --- 0.16016 0.16031 0.16037 0.16103 0.16164 Eigenvalues --- 0.16220 0.16432 0.16493 0.16683 0.16875 Eigenvalues --- 0.17166 0.17239 0.17717 0.17880 0.18557 Eigenvalues --- 0.18820 0.19468 0.19542 0.19721 0.20048 Eigenvalues --- 0.20393 0.20494 0.20770 0.21137 0.21807 Eigenvalues --- 0.22266 0.22801 0.23578 0.23872 0.24262 Eigenvalues --- 0.24538 0.24999 0.25009 0.25022 0.25173 Eigenvalues --- 0.25221 0.25401 0.25479 0.25763 0.25953 Eigenvalues --- 0.26118 0.26549 0.26662 0.27243 0.27439 Eigenvalues --- 0.27497 0.27576 0.27735 0.27857 0.28053 Eigenvalues --- 0.28188 0.28643 0.28957 0.29700 0.30204 Eigenvalues --- 0.30432 0.30514 0.30626 0.30686 0.30720 Eigenvalues --- 0.30761 0.30819 0.30833 0.30882 0.30895 Eigenvalues --- 0.30997 0.31061 0.31125 0.31137 0.31149 Eigenvalues --- 0.31185 0.31451 0.31525 0.31612 0.31680 Eigenvalues --- 0.31770 0.31791 0.31860 0.31911 0.31926 Eigenvalues --- 0.31943 0.31949 0.32402 0.32684 0.33379 Eigenvalues --- 0.33539 0.35023 0.36125 0.37147 0.37768 Eigenvalues --- 0.37885 0.38199 0.39033 0.40099 0.40307 Eigenvalues --- 0.40791 0.41033 0.41257 0.41369 0.41918 Eigenvalues --- 0.42281 0.42427 0.42739 0.42799 0.43119 Eigenvalues --- 0.43284 0.43604 0.44192 0.44227 0.44629 Eigenvalues --- 0.44802 0.45089 0.46240 0.46847 0.47783 Eigenvalues --- 0.48285 0.52036 0.52711 0.53011 0.53094 Eigenvalues --- 0.53223 0.53383 0.53549 0.53633 0.53864 Eigenvalues --- 0.54013 0.54051 0.54317 0.54376 0.54398 Eigenvalues --- 0.54672 0.78338 0.89518 0.89828 0.90304 Eigenvalues --- 0.91365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.78025786D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -6.50D-05 SmlDif= 1.00D-05 RMS Error= 0.3252993443D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.93301 -0.01329 -0.02568 0.02977 0.07618 Iteration 1 RMS(Cart)= 0.00775443 RMS(Int)= 0.00001638 Iteration 2 RMS(Cart)= 0.00003020 RMS(Int)= 0.00000731 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000731 ITry= 1 IFail=0 DXMaxC= 3.77D-02 DCOld= 1.00D+10 DXMaxT= 5.75D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53874 -0.00009 0.00001 -0.00018 -0.00018 2.53856 R2 2.58998 -0.00002 -0.00007 0.00034 0.00026 2.59024 R3 2.85412 -0.00025 -0.00019 -0.00011 -0.00030 2.85382 R4 2.89119 -0.00008 -0.00003 -0.00023 -0.00026 2.89093 R5 2.07023 -0.00001 -0.00008 0.00006 -0.00002 2.07021 R6 2.77259 -0.00015 -0.00031 0.00040 0.00009 2.77269 R7 2.60919 0.00008 0.00018 -0.00007 0.00011 2.60930 R8 2.90747 -0.00001 -0.00011 0.00004 -0.00007 2.90740 R9 2.06435 0.00004 -0.00002 0.00011 0.00009 2.06444 R10 2.67021 -0.00012 0.00001 -0.00016 -0.00015 2.67006 R11 2.84473 0.00002 -0.00001 0.00006 0.00006 2.84479 R12 2.07769 0.00006 0.00005 0.00004 0.00010 2.07779 R13 2.70898 -0.00011 -0.00007 -0.00011 -0.00017 2.70881 R14 2.05026 0.00001 -0.00001 0.00004 0.00003 2.05029 R15 2.71705 0.00035 0.00020 0.00039 0.00059 2.71765 R16 1.83549 -0.00001 0.00000 -0.00002 -0.00001 1.83548 R17 1.83338 0.00000 0.00001 0.00001 0.00002 1.83340 R18 2.54261 -0.00047 -0.00028 -0.00018 -0.00045 2.54216 R19 2.28714 0.00014 0.00006 0.00003 0.00008 2.28722 R20 2.72361 -0.00014 0.00004 -0.00019 -0.00015 2.72346 R21 2.06151 0.00013 0.00008 0.00009 0.00017 2.06168 R22 2.06325 -0.00002 -0.00002 -0.00005 -0.00007 2.06318 R23 2.06765 0.00002 -0.00006 0.00006 0.00000 2.06765 R24 2.89406 0.00001 0.00011 -0.00049 -0.00038 2.89368 R25 2.08212 0.00004 0.00003 0.00009 0.00012 2.08224 R26 2.69581 0.00000 -0.00011 0.00008 -0.00002 2.69578 R27 2.88564 0.00005 0.00004 0.00002 0.00006 2.88570 R28 2.91302 0.00012 0.00014 0.00040 0.00054 2.91355 R29 2.06433 0.00009 0.00001 0.00025 0.00025 2.06458 R30 2.65723 -0.00029 0.00007 -0.00097 -0.00089 2.65634 R31 2.70220 0.00032 -0.00002 0.00070 0.00069 2.70288 R32 2.91753 0.00004 0.00004 0.00026 0.00030 2.91783 R33 2.06693 0.00000 -0.00005 0.00001 -0.00004 2.06689 R34 2.67418 0.00002 0.00013 -0.00015 -0.00002 2.67415 R35 2.90729 0.00006 0.00004 0.00003 0.00007 2.90735 R36 2.07490 -0.00011 -0.00012 -0.00010 -0.00021 2.07469 R37 2.66640 0.00008 0.00006 0.00007 0.00013 2.66653 R38 2.06832 0.00002 0.00002 0.00001 0.00002 2.06834 R39 2.71851 0.00017 0.00016 0.00023 0.00038 2.71889 R40 1.83711 0.00005 0.00006 0.00002 0.00008 1.83719 R41 1.84135 -0.00004 -0.00005 0.00000 -0.00004 1.84130 R42 2.52358 0.00000 -0.00002 0.00001 -0.00001 2.52357 R43 2.29424 0.00008 0.00001 0.00007 0.00008 2.29433 R44 2.72410 0.00007 0.00005 0.00007 0.00012 2.72422 R45 2.06507 0.00002 -0.00001 0.00004 0.00002 2.06509 R46 2.06467 0.00001 -0.00001 -0.00001 -0.00002 2.06465 R47 2.05890 0.00003 0.00000 0.00004 0.00004 2.05893 R48 2.90880 -0.00012 -0.00012 0.00027 0.00015 2.90894 R49 2.07130 -0.00009 -0.00003 -0.00034 -0.00036 2.07093 R50 2.69992 0.00009 0.00015 -0.00023 -0.00009 2.69983 R51 2.87499 0.00012 -0.00007 0.00039 0.00032 2.87531 R52 2.93372 0.00027 0.00062 -0.00028 0.00034 2.93406 R53 2.06460 -0.00002 -0.00010 0.00007 -0.00002 2.06457 R54 2.69519 0.00010 -0.00018 0.00055 0.00036 2.69556 R55 2.66061 -0.00001 0.00018 -0.00033 -0.00015 2.66045 R56 2.89526 0.00008 -0.00012 0.00045 0.00033 2.89559 R57 2.07524 0.00003 -0.00003 0.00006 0.00003 2.07527 R58 2.67056 0.00013 -0.00020 0.00064 0.00044 2.67100 R59 2.95541 0.00011 -0.00002 0.00030 0.00028 2.95569 R60 2.07246 -0.00003 0.00006 -0.00038 -0.00032 2.07214 R61 2.68898 0.00015 -0.00037 0.00082 0.00045 2.68943 R62 2.06221 0.00003 0.00006 0.00001 0.00007 2.06228 R63 2.69685 0.00017 -0.00002 0.00063 0.00061 2.69746 R64 1.84052 0.00009 0.00016 -0.00008 0.00008 1.84060 R65 1.83865 -0.00018 -0.00022 -0.00007 -0.00029 1.83836 R66 2.53080 -0.00016 -0.00037 0.00025 -0.00012 2.53068 R67 2.29149 -0.00027 0.00003 -0.00039 -0.00036 2.29113 R68 2.73784 0.00013 0.00011 -0.00004 0.00007 2.73791 R69 2.06363 0.00000 0.00002 -0.00001 0.00001 2.06365 R70 2.06355 0.00000 -0.00016 0.00017 0.00001 2.06356 R71 2.05900 0.00007 0.00005 0.00013 0.00017 2.05917 R72 2.92643 -0.00028 -0.00015 -0.00058 -0.00074 2.92569 R73 2.07129 0.00007 -0.00002 0.00015 0.00013 2.07141 R74 2.70373 0.00006 -0.00004 0.00027 0.00022 2.70395 R75 2.92266 0.00014 0.00015 0.00026 0.00041 2.92307 R76 2.91804 -0.00050 -0.00086 -0.00022 -0.00107 2.91698 R77 2.07121 0.00006 -0.00002 0.00005 0.00004 2.07125 R78 2.75670 -0.00019 -0.00006 -0.00025 -0.00031 2.75639 R79 2.59401 -0.00013 0.00011 -0.00010 0.00001 2.59402 R80 2.90730 0.00031 0.00077 -0.00026 0.00053 2.90783 R81 2.07655 0.00022 0.00018 0.00024 0.00042 2.07697 R82 2.68768 0.00027 0.00014 0.00035 0.00049 2.68817 R83 2.90183 0.00006 0.00007 0.00050 0.00057 2.90239 R84 2.07124 0.00002 -0.00004 -0.00003 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0.00551 -0.01833 -0.01282 2.24329 D175 0.13008 -0.00001 0.00553 -0.02067 -0.01514 0.11494 D176 -1.97246 -0.00009 0.00553 -0.01962 -0.01409 -1.98655 D177 2.73346 0.00007 -0.00280 0.00895 0.00615 2.73961 D178 -1.46825 -0.00002 -0.00207 0.00841 0.00635 -1.46190 D179 0.65036 0.00024 -0.00205 0.01068 0.00864 0.65900 D180 -3.08254 -0.00030 -0.00313 0.00224 -0.00088 -3.08343 D181 0.04547 -0.00016 0.00003 -0.00694 -0.00691 0.03855 D182 -1.01586 -0.00005 -0.00062 0.00299 0.00237 -1.01349 D183 1.09598 0.00000 -0.00006 0.00285 0.00279 1.09877 D184 -3.10542 0.00009 -0.00002 0.00323 0.00321 -3.10221 D185 -2.56691 0.00013 -0.00110 0.00193 0.00083 -2.56608 D186 1.60027 -0.00007 -0.00108 0.00007 -0.00102 1.59925 D187 -0.48677 -0.00002 -0.00136 0.00021 -0.00115 -0.48792 D188 1.69712 0.00016 -0.00175 0.00222 0.00046 1.69758 D189 -0.41889 -0.00004 -0.00173 0.00035 -0.00139 -0.42028 D190 -2.50593 0.00000 -0.00201 0.00050 -0.00152 -2.50745 D191 -0.50822 0.00014 -0.00086 0.00111 0.00025 -0.50797 D192 -2.62423 -0.00007 -0.00084 -0.00075 -0.00160 -2.62583 D193 1.57191 -0.00002 -0.00112 -0.00061 -0.00173 1.57019 D194 -0.69472 0.00009 0.00217 0.00003 0.00218 -0.69254 D195 -2.74675 0.00008 0.00157 0.00065 0.00222 -2.74453 D196 1.54053 -0.00017 0.00104 0.00023 0.00126 1.54179 D197 2.46312 0.00014 -0.00117 -0.00093 -0.00209 2.46102 D198 -0.70381 -0.00012 -0.00210 -0.00342 -0.00551 -0.70932 D199 -1.74707 0.00002 -0.00103 -0.00212 -0.00315 -1.75022 D200 1.36919 -0.00024 -0.00196 -0.00461 -0.00656 1.36263 D201 0.22898 0.00010 -0.00057 -0.00174 -0.00231 0.22667 D202 -2.93795 -0.00016 -0.00150 -0.00423 -0.00573 -2.94367 D203 1.61388 -0.00006 -0.00518 0.00334 -0.00182 1.61205 D204 -0.48016 -0.00008 -0.00559 0.00224 -0.00335 -0.48351 D205 -2.55705 0.00020 -0.00468 0.00415 -0.00051 -2.55756 D206 -0.44888 -0.00010 -0.00528 0.00247 -0.00280 -0.45168 D207 -2.54292 -0.00012 -0.00569 0.00137 -0.00433 -2.54724 D208 1.66338 0.00015 -0.00478 0.00328 -0.00149 1.66189 D209 -2.55524 0.00002 -0.00499 0.00375 -0.00123 -2.55647 D210 1.63391 0.00001 -0.00540 0.00265 -0.00276 1.63115 D211 -0.44298 0.00028 -0.00449 0.00456 0.00008 -0.44290 D212 1.17412 -0.00001 0.00143 -0.00161 -0.00015 1.17397 D213 -0.91323 0.00000 0.00157 -0.00229 -0.00071 -0.91394 D214 -2.95113 -0.00008 0.00124 -0.00284 -0.00157 -2.95271 D215 0.57233 -0.00004 -0.00147 -0.00078 -0.00223 0.57009 D216 2.70555 -0.00005 -0.00149 -0.00046 -0.00194 2.70361 D217 -1.54323 -0.00005 -0.00114 0.00016 -0.00099 -1.54422 D218 -0.61885 0.00006 0.00584 -0.00217 0.00366 -0.61519 D219 1.41606 0.00001 0.00624 -0.00388 0.00236 1.41842 D220 -2.85999 0.00008 0.00660 -0.00432 0.00228 -2.85771 D221 1.46661 0.00007 0.00621 -0.00143 0.00479 1.47140 D222 -2.78167 0.00001 0.00662 -0.00314 0.00349 -2.77818 D223 -0.77454 0.00008 0.00698 -0.00357 0.00341 -0.77112 D224 -2.70198 0.00011 0.00642 -0.00223 0.00419 -2.69779 D225 -0.66707 0.00006 0.00682 -0.00394 0.00289 -0.66418 D226 1.34006 0.00013 0.00719 -0.00437 0.00281 1.34287 D227 -2.95721 -0.00015 -0.01842 0.00256 -0.01590 -2.97311 D228 -0.83291 -0.00007 -0.01807 0.00295 -0.01509 -0.84800 D229 1.27051 0.00006 -0.01765 0.00348 -0.01418 1.25633 D230 -1.01061 0.00011 -0.00236 0.00179 -0.00057 -1.01118 D231 1.07575 -0.00009 -0.00246 0.00058 -0.00186 1.07389 D232 -3.12354 -0.00016 -0.00252 -0.00007 -0.00259 -3.12613 D233 -3.04181 0.00021 -0.00213 0.00291 0.00078 -3.04103 D234 -0.95545 0.00000 -0.00222 0.00169 -0.00052 -0.95597 D235 1.12844 -0.00006 -0.00228 0.00104 -0.00124 1.12720 D236 1.19768 0.00035 -0.00179 0.00383 0.00204 1.19972 D237 -2.99914 0.00014 -0.00189 0.00262 0.00075 -2.99840 D238 -0.91525 0.00008 -0.00195 0.00197 0.00002 -0.91523 D239 1.10107 0.00004 0.00176 -0.00147 0.00031 1.10138 D240 -1.10485 0.00000 0.00168 -0.00327 -0.00161 -1.10646 D241 3.12019 0.00010 0.00173 -0.00184 -0.00010 3.12009 D242 -0.01218 -0.00019 -0.00061 -0.00271 -0.00332 -0.01549 D243 -3.12874 0.00007 0.00031 -0.00025 0.00006 -3.12867 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.037662 0.001800 NO RMS Displacement 0.007763 0.001200 NO Predicted change in Energy=-2.614995D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:29:54 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 -7.369827 0.804544 0.829327 2 6 0 -5.550992 -0.038398 -0.501911 3 6 0 -6.363151 0.361636 -1.735081 4 6 0 -7.836859 -0.001436 -1.483231 5 6 0 -8.261441 0.483673 -0.122856 6 1 0 -5.996491 -0.214926 -2.587486 7 1 0 -8.436478 0.497687 -2.258006 8 1 0 -9.314019 0.607183 0.109479 9 1 0 -5.708445 -1.097716 -0.271284 10 8 0 -6.011926 0.737628 0.654861 11 8 0 -4.217716 0.269811 -0.686140 12 8 0 -6.205814 1.725711 -2.068141 13 1 0 -6.461180 2.256459 -1.295803 14 8 0 -7.933332 -1.425479 -1.615678 15 1 0 -8.788066 -1.705356 -1.251844 16 6 0 -7.828971 1.350209 2.160520 17 8 0 -7.121503 1.080900 3.272575 18 8 0 -8.823763 2.036241 2.228937 19 6 0 -6.190187 -0.014386 3.372792 20 1 0 -5.186910 0.306852 3.089050 21 1 0 -6.209949 -0.305864 4.424767 22 1 0 -6.506048 -0.863482 2.759249 23 6 0 -2.244903 -1.117049 -0.763779 24 6 0 -0.866550 0.819944 -0.948819 25 6 0 -1.730318 1.613338 0.051948 26 6 0 -2.517220 0.663588 0.980844 27 6 0 -3.249088 -0.397674 0.141149 28 1 0 -1.514869 -1.641742 -0.126692 29 1 0 -2.448819 2.200826 -0.526762 30 1 0 -1.804854 0.146132 1.636673 31 1 0 -3.744814 -1.122580 0.794404 32 1 0 -0.480662 1.473322 -1.734827 33 8 0 -1.568596 -0.196980 -1.618835 34 8 0 0.229490 0.299792 -0.191251 35 8 0 -0.936269 2.541285 0.766727 36 1 0 -0.203700 2.035895 1.158000 37 8 0 -3.393655 1.356040 1.843095 38 1 0 -4.183384 1.601489 1.327835 39 6 0 -2.921438 -2.190023 -1.614009 40 8 0 -2.216798 -2.488145 -2.708514 41 8 0 -3.952097 -2.740081 -1.283508 42 6 0 -2.773966 -3.525210 -3.540530 43 1 0 -2.848975 -4.461618 -2.982203 44 1 0 -3.766969 -3.235811 -3.892517 45 1 0 -2.082034 -3.626482 -4.376036 46 6 0 2.598276 0.571185 -0.614473 47 6 0 3.713387 -1.146763 0.573309 48 6 0 3.004379 -2.097591 -0.428649 49 6 0 1.519203 -1.735798 -0.534669 50 6 0 1.331080 -0.238103 -0.944406 51 1 0 3.339238 0.386780 -1.400570 52 1 0 3.080420 -3.114458 -0.020958 53 1 0 1.057862 -2.370963 -1.300243 54 1 0 1.117275 -0.162637 -2.011906 55 1 0 3.651041 -1.543165 1.589472 56 8 0 3.108009 0.142580 0.649501 57 8 0 5.055067 -1.023288 0.165030 58 8 0 3.561765 -2.031324 -1.725844 59 1 0 4.483802 -2.335438 -1.648086 60 8 0 0.926854 -2.011569 0.729659 61 1 0 0.449698 -1.202936 0.984239 62 6 0 2.284067 2.059846 -0.630835 63 8 0 2.469963 2.668396 0.547512 64 8 0 1.883214 2.604174 -1.637302 65 6 0 2.104815 4.070201 0.574851 66 1 0 2.671019 4.623333 -0.177476 67 1 0 1.034412 4.169724 0.383097 68 1 0 2.355560 4.409843 1.579412 69 6 0 7.401388 -1.447130 0.563807 70 6 0 7.513268 0.769717 -0.393537 71 6 0 6.609389 1.410809 0.681033 72 6 0 6.233092 0.399027 1.777606 73 6 0 6.053480 -1.006517 1.185061 74 1 0 7.967028 -1.989493 1.330246 75 1 0 5.692930 1.769058 0.191393 76 1 0 7.079792 0.352767 2.472020 77 1 0 5.770666 -1.709400 1.977314 78 1 0 6.902085 0.377215 -1.214353 79 8 0 8.240959 -0.348152 0.196723 80 8 0 8.427901 1.646243 -0.922163 81 1 0 8.668931 2.264407 -0.206512 82 8 0 7.324188 2.506178 1.240311 83 1 0 6.822593 2.808433 2.014709 84 8 0 5.133630 0.858289 2.540667 85 1 0 4.359349 0.931304 1.945339 86 6 0 7.236140 -2.413686 -0.632487 87 8 0 8.104212 -2.179816 -1.625491 88 8 0 6.428402 -3.313869 -0.665352 89 1 0 8.649654 -1.409852 -1.348090 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1290087 0.0228810 0.0212103 Leave Link 202 at Sat Mar 29 19:29:54 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 7751.9825194779 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 19:29:54 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= 1.03D-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= 712 712 712 712 712 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:29:56 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 19:29:56 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_Geom9-213031/Gau-37574.chk" B after Tr= 0.000262 -0.001033 0.000970 Rot= 1.000000 0.000036 -0.000012 0.000021 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= -2856.87462173857 Leave Link 401 at Sat Mar 29 19:30:02 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= -2856.97548850802 DIIS: error= 2.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97548850802 IErMin= 1 ErrMin= 2.46D-04 ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-04 BMatP= 2.09D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.389 Goal= None Shift= 0.000 RMSDP=3.79D-05 MaxDP=2.02D-03 OVMax= 3.44D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.79D-05 CP: 1.00D+00 E= -2856.97583064869 Delta-E= -0.000342140676 Rises=F Damp=F DIIS: error= 4.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97583064869 IErMin= 2 ErrMin= 4.12D-05 ErrMax= 4.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-06 BMatP= 2.09D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-01 0.105D+01 Coeff: -0.502D-01 0.105D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.77D-06 MaxDP=3.00D-04 DE=-3.42D-04 OVMax= 4.35D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.97583411524 Delta-E= -0.000003466545 Rises=F Damp=F DIIS: error= 7.28D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97583411524 IErMin= 1 ErrMin= 7.28D-05 ErrMax= 7.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 1.23D-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=5.77D-06 MaxDP=3.00D-04 DE=-3.47D-06 OVMax= 9.89D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.39D-05 CP: 1.00D+00 E= -2856.97583116755 Delta-E= 0.000002947691 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97583411524 IErMin= 1 ErrMin= 7.28D-05 ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 1.23D-05 IDIUse=3 WtCom= 4.92D-01 WtEn= 5.08D-01 Coeff-Com: 0.555D+00 0.445D+00 Coeff-En: 0.571D+00 0.429D+00 Coeff: 0.563D+00 0.437D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.42D-06 MaxDP=6.83D-04 DE= 2.95D-06 OVMax= 9.32D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.22D-06 CP: 1.00D+00 9.39D-01 E= -2856.97584343988 Delta-E= -0.000012272336 Rises=F Damp=F DIIS: error= 4.59D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97584343988 IErMin= 3 ErrMin= 4.59D-05 ErrMax= 4.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 1.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.683D-01 0.234D+00 0.698D+00 Coeff: 0.683D-01 0.234D+00 0.698D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=3.15D-04 DE=-1.23D-05 OVMax= 4.29D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.41D-06 CP: 1.00D+00 9.55D-01 8.15D-01 E= -2856.97584421306 Delta-E= -0.000000773178 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97584421306 IErMin= 4 ErrMin= 2.73D-05 ErrMax= 2.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-07 BMatP= 1.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-02 0.124D+00 0.487D+00 0.391D+00 Coeff: -0.150D-02 0.124D+00 0.487D+00 0.391D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.39D-07 MaxDP=1.19D-04 DE=-7.73D-07 OVMax= 1.62D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.31D-07 CP: 1.00D+00 9.58D-01 8.15D-01 4.29D-01 E= -2856.97584468773 Delta-E= -0.000000474667 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97584468773 IErMin= 5 ErrMin= 2.13D-06 ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-09 BMatP= 6.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-02 0.600D-01 0.241D+00 0.209D+00 0.492D+00 Coeff: -0.264D-02 0.600D-01 0.241D+00 0.209D+00 0.492D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=9.42D-06 DE=-4.75D-07 OVMax= 1.51D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.02D-08 CP: 1.00D+00 9.59D-01 8.14D-01 4.23D-01 6.09D-01 E= -2856.97584469321 Delta-E= -0.000000005488 Rises=F Damp=F DIIS: error= 3.39D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97584469321 IErMin= 6 ErrMin= 3.39D-07 ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-10 BMatP= 7.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-02 0.234D-01 0.950D-01 0.848D-01 0.269D+00 0.529D+00 Coeff: -0.132D-02 0.234D-01 0.950D-01 0.848D-01 0.269D+00 0.529D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.12D-08 MaxDP=3.59D-06 DE=-5.49D-09 OVMax= 8.44D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.51D-08 CP: 1.00D+00 9.59D-01 8.13D-01 4.25D-01 6.38D-01 CP: 7.59D-01 E= -2856.97584469354 Delta-E= -0.000000000329 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97584469354 IErMin= 7 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-11 BMatP= 5.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-03 0.661D-02 0.270D-01 0.248D-01 0.968D-01 0.300D+00 Coeff-Com: 0.546D+00 Coeff: -0.448D-03 0.661D-02 0.270D-01 0.248D-01 0.968D-01 0.300D+00 Coeff: 0.546D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=1.34D-06 DE=-3.29D-10 OVMax= 3.52D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.95D-09 CP: 1.00D+00 9.59D-01 8.14D-01 4.26D-01 6.46D-01 CP: 8.10D-01 7.29D-01 E= -2856.97584469371 Delta-E= -0.000000000171 Rises=F Damp=F DIIS: error= 5.14D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.97584469371 IErMin= 8 ErrMin= 5.14D-08 ErrMax= 5.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-12 BMatP= 6.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-04-0.309D-03-0.110D-02-0.639D-03 0.891D-02 0.837D-01 Coeff-Com: 0.322D+00 0.587D+00 Coeff: -0.309D-04-0.309D-03-0.110D-02-0.639D-03 0.891D-02 0.837D-01 Coeff: 0.322D+00 0.587D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.36D-09 MaxDP=5.28D-07 DE=-1.71D-10 OVMax= 1.29D-06 SCF Done: E(RB3LYP) = -2856.97584469 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0086 KE= 2.832509223303D+03 PE=-2.219551847642D+04 EE= 8.754050888947D+03 Leave Link 502 at Sat Mar 29 19:32:57 2014, MaxMem= 1048576000 cpu: 1394.6 (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 19:32:57 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 19:32:57 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 19:33:52 2014, MaxMem= 1048576000 cpu: 432.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.81399301D-01-9.05470845D-01 5.25886156D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026995 0.000104911 -0.000034833 2 6 -0.000171925 0.000010339 0.000164098 3 6 0.000008192 0.000008001 -0.000006828 4 6 0.000028635 -0.000051811 0.000007837 5 6 -0.000025840 0.000014073 0.000000438 6 1 0.000035279 -0.000009522 0.000004746 7 1 -0.000037059 0.000010902 -0.000004626 8 1 0.000005302 0.000014417 -0.000001880 9 1 0.000018903 0.000005261 -0.000019198 10 8 0.000214580 -0.000019635 -0.000048669 11 8 -0.000042448 0.000158208 0.000077742 12 8 -0.000099705 -0.000019496 -0.000034412 13 1 0.000069599 -0.000036375 0.000028827 14 8 0.000027762 0.000051153 -0.000018968 15 1 0.000006695 0.000005701 0.000000211 16 6 -0.000040392 -0.000323384 0.000013505 17 8 0.000001012 0.000076832 -0.000027708 18 8 0.000023122 0.000121421 0.000046904 19 6 -0.000017178 0.000024662 0.000023128 20 1 0.000021315 -0.000037745 -0.000043313 21 1 -0.000020146 0.000036311 0.000006688 22 1 0.000013871 0.000007219 -0.000036360 23 6 0.000108431 -0.000191305 0.000090981 24 6 -0.000303198 -0.000340115 -0.000272281 25 6 -0.000100622 0.000016523 0.000076225 26 6 -0.000047507 -0.000060077 -0.000107371 27 6 0.000015123 -0.000061927 -0.000009398 28 1 0.000051714 0.000071143 0.000002929 29 1 -0.000004109 0.000029534 0.000016839 30 1 0.000000761 0.000035548 0.000003078 31 1 -0.000003764 0.000022067 0.000042103 32 1 0.000051119 0.000020200 -0.000001564 33 8 0.000124617 0.000193911 0.000044876 34 8 0.000244458 0.000028174 0.000235695 35 8 0.000034757 0.000141560 -0.000030532 36 1 0.000020645 -0.000013117 -0.000015101 37 8 -0.000143239 -0.000048887 0.000029732 38 1 0.000049317 0.000025206 -0.000058905 39 6 -0.000264275 0.000501879 -0.000257988 40 8 0.000046717 -0.000151133 0.000146911 41 8 0.000122570 -0.000240269 0.000006477 42 6 -0.000017713 -0.000021273 -0.000032779 43 1 0.000008084 -0.000010673 0.000003358 44 1 -0.000011443 0.000014039 0.000009934 45 1 0.000010387 -0.000002504 -0.000005542 46 6 0.000341891 0.000159212 -0.000193571 47 6 0.000097169 0.000145291 0.000035333 48 6 -0.000041361 0.000018691 -0.000016395 49 6 0.000077921 0.000024259 0.000052106 50 6 0.000009576 -0.000028700 -0.000064804 51 1 -0.000075542 -0.000071486 -0.000071809 52 1 -0.000003847 -0.000019882 -0.000007132 53 1 0.000065693 -0.000049841 0.000001872 54 1 -0.000027486 0.000001254 0.000004271 55 1 0.000039095 0.000051221 0.000039318 56 8 -0.000073902 -0.000052431 0.000154374 57 8 0.000020496 -0.000154090 -0.000025008 58 8 -0.000123519 -0.000012614 -0.000095036 59 1 0.000020485 -0.000000401 0.000015986 60 8 -0.000140371 0.000007151 -0.000110027 61 1 0.000127739 -0.000026774 0.000057551 62 6 -0.000878603 -0.000190151 0.000518853 63 8 0.000178153 -0.000046378 -0.000136040 64 8 0.000315667 0.000088058 -0.000195008 65 6 -0.000059315 0.000042057 -0.000117950 66 1 0.000049963 0.000001483 0.000022927 67 1 0.000032720 -0.000031438 0.000083548 68 1 0.000034317 0.000017804 0.000009180 69 6 0.000217326 -0.000019906 0.000123369 70 6 -0.000109808 0.000183328 0.000193624 71 6 0.000183611 -0.000335800 -0.000185351 72 6 -0.000106737 0.000002330 -0.000032240 73 6 -0.000125518 0.000189154 -0.000006167 74 1 -0.000021104 0.000024105 0.000045837 75 1 -0.000084324 0.000064987 -0.000018520 76 1 0.000032118 0.000009248 0.000020794 77 1 0.000013308 -0.000043250 -0.000001811 78 1 -0.000046275 -0.000016822 -0.000021371 79 8 0.000007208 -0.000062174 -0.000178380 80 8 0.000096484 -0.000121148 0.000090386 81 1 -0.000082247 -0.000036676 -0.000111608 82 8 -0.000005237 0.000066770 0.000072226 83 1 0.000049802 0.000136531 0.000095173 84 8 -0.000034175 -0.000095006 -0.000033390 85 1 0.000011867 -0.000027378 -0.000003085 86 6 -0.000087029 0.000285743 -0.000238037 87 8 -0.000043950 -0.000012234 0.000053913 88 8 0.000061431 -0.000140813 0.000094344 89 1 0.000046914 -0.000033230 0.000062750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878603 RMS 0.000120720 Leave Link 716 at Sat Mar 29 19:33:52 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 0.000295075 RMS 0.000068779 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 = .68779D-04 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 26 27 28 DE= -2.72D-05 DEPred=-2.61D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.38D-02 DXNew= 9.6620D-01 1.9137D-01 Trust test= 1.04D+00 RLast= 6.38D-02 DXMaxT set to 5.75D-01 ITU= 1 1 -1 1 -1 1 1 1 1 0 1 0 1 1 0 0 0 -1 1 1 ITU= 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00121 0.00256 0.00324 0.00476 0.00498 Eigenvalues --- 0.00547 0.00556 0.00569 0.00598 0.00630 Eigenvalues --- 0.00647 0.00739 0.00772 0.01017 0.01151 Eigenvalues --- 0.01244 0.01277 0.01334 0.01349 0.01393 Eigenvalues --- 0.01415 0.01456 0.01487 0.01511 0.01536 Eigenvalues --- 0.01563 0.01571 0.01612 0.01651 0.01794 Eigenvalues --- 0.01821 0.01874 0.01987 0.02046 0.02160 Eigenvalues --- 0.02233 0.02294 0.02368 0.02701 0.02902 Eigenvalues --- 0.02974 0.03224 0.03322 0.03608 0.03636 Eigenvalues --- 0.03716 0.04106 0.04286 0.04391 0.04408 Eigenvalues --- 0.04446 0.04556 0.04636 0.04673 0.04707 Eigenvalues --- 0.04773 0.04886 0.04898 0.04945 0.05011 Eigenvalues --- 0.05098 0.05198 0.05252 0.05352 0.05442 Eigenvalues --- 0.05497 0.05570 0.05650 0.05742 0.05796 Eigenvalues --- 0.05905 0.06020 0.06109 0.06238 0.06459 Eigenvalues --- 0.06488 0.06571 0.06622 0.06734 0.06798 Eigenvalues --- 0.06853 0.07017 0.07048 0.07137 0.07191 Eigenvalues --- 0.07359 0.07427 0.07539 0.07657 0.07975 Eigenvalues --- 0.08278 0.08379 0.08618 0.09053 0.09460 Eigenvalues --- 0.09567 0.09686 0.09775 0.10152 0.10241 Eigenvalues --- 0.10290 0.10696 0.10734 0.10762 0.10918 Eigenvalues --- 0.11678 0.11766 0.11801 0.12287 0.12687 Eigenvalues --- 0.13361 0.14999 0.15221 0.15560 0.15760 Eigenvalues --- 0.15865 0.15921 0.15975 0.15980 0.15986 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16012 Eigenvalues --- 0.16020 0.16030 0.16049 0.16127 0.16189 Eigenvalues --- 0.16327 0.16447 0.16591 0.16662 0.16866 Eigenvalues --- 0.17114 0.17226 0.17808 0.17967 0.18671 Eigenvalues --- 0.18802 0.19446 0.19569 0.19736 0.20086 Eigenvalues --- 0.20383 0.20532 0.20812 0.21044 0.21733 Eigenvalues --- 0.22386 0.22767 0.23600 0.23866 0.24281 Eigenvalues --- 0.24533 0.24998 0.25010 0.25027 0.25159 Eigenvalues --- 0.25201 0.25404 0.25474 0.25779 0.25885 Eigenvalues --- 0.26186 0.26631 0.26794 0.27183 0.27424 Eigenvalues --- 0.27527 0.27639 0.27735 0.27887 0.28058 Eigenvalues --- 0.28177 0.28661 0.29053 0.29664 0.30199 Eigenvalues --- 0.30435 0.30514 0.30626 0.30688 0.30719 Eigenvalues --- 0.30761 0.30823 0.30828 0.30876 0.30900 Eigenvalues --- 0.30992 0.31060 0.31124 0.31137 0.31149 Eigenvalues --- 0.31185 0.31489 0.31510 0.31587 0.31662 Eigenvalues --- 0.31740 0.31786 0.31868 0.31906 0.31930 Eigenvalues --- 0.31944 0.31951 0.32426 0.32762 0.33379 Eigenvalues --- 0.33538 0.35054 0.36112 0.37176 0.37723 Eigenvalues --- 0.38053 0.38654 0.38952 0.39997 0.40306 Eigenvalues --- 0.40779 0.41180 0.41223 0.41351 0.41939 Eigenvalues --- 0.42282 0.42403 0.42743 0.42939 0.43018 Eigenvalues --- 0.43241 0.43646 0.44181 0.44222 0.44633 Eigenvalues --- 0.44783 0.45656 0.46123 0.46869 0.47791 Eigenvalues --- 0.49909 0.52067 0.52717 0.52948 0.53087 Eigenvalues --- 0.53264 0.53451 0.53619 0.53632 0.53905 Eigenvalues --- 0.54014 0.54052 0.54309 0.54392 0.54528 Eigenvalues --- 0.55566 0.77124 0.89536 0.89818 0.90329 Eigenvalues --- 0.91346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-7.44246968D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.63D-04 SmlDif= 1.00D-05 RMS Error= 0.3027454488D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.97066 0.26082 -0.13223 -0.13715 0.03791 Iteration 1 RMS(Cart)= 0.01211639 RMS(Int)= 0.00002996 Iteration 2 RMS(Cart)= 0.00006968 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000382 ITry= 1 IFail=0 DXMaxC= 5.43D-02 DCOld= 1.00D+10 DXMaxT= 5.75D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53856 0.00002 -0.00007 -0.00011 -0.00018 2.53839 R2 2.59024 -0.00001 0.00002 0.00029 0.00031 2.59055 R3 2.85382 -0.00005 -0.00007 -0.00011 -0.00019 2.85363 R4 2.89093 -0.00001 -0.00012 -0.00009 -0.00021 2.89072 R5 2.07021 -0.00001 -0.00013 0.00012 -0.00001 2.07020 R6 2.77269 -0.00018 0.00026 -0.00028 -0.00002 2.77266 R7 2.60930 -0.00008 -0.00010 0.00007 -0.00003 2.60927 R8 2.90740 -0.00003 0.00003 -0.00010 -0.00006 2.90734 R9 2.06444 0.00001 -0.00009 0.00019 0.00010 2.06454 R10 2.67006 -0.00006 0.00003 -0.00020 -0.00017 2.66989 R11 2.84479 0.00003 -0.00003 0.00011 0.00007 2.84486 R12 2.07779 0.00003 -0.00008 0.00018 0.00010 2.07789 R13 2.70881 -0.00006 0.00007 -0.00025 -0.00018 2.70863 R14 2.05029 0.00000 -0.00003 0.00005 0.00002 2.05031 R15 2.71765 -0.00003 0.00018 0.00025 0.00043 2.71808 R16 1.83548 -0.00002 0.00000 -0.00004 -0.00004 1.83544 R17 1.83340 -0.00001 0.00002 -0.00001 0.00001 1.83341 R18 2.54216 -0.00008 -0.00021 -0.00020 -0.00041 2.54175 R19 2.28722 0.00005 -0.00006 0.00012 0.00005 2.28727 R20 2.72346 -0.00003 -0.00009 -0.00018 -0.00027 2.72320 R21 2.06168 0.00002 0.00004 0.00010 0.00013 2.06182 R22 2.06318 0.00000 -0.00005 0.00001 -0.00004 2.06314 R23 2.06765 0.00001 -0.00011 0.00014 0.00003 2.06768 R24 2.89368 0.00010 0.00007 -0.00001 0.00007 2.89374 R25 2.08224 0.00000 -0.00009 0.00017 0.00008 2.08232 R26 2.69578 0.00000 0.00016 -0.00001 0.00015 2.69593 R27 2.88570 0.00006 0.00004 0.00015 0.00018 2.88588 R28 2.91355 0.00012 -0.00006 0.00049 0.00043 2.91398 R29 2.06458 0.00003 0.00003 0.00030 0.00033 2.06491 R30 2.65634 -0.00021 -0.00011 -0.00124 -0.00134 2.65500 R31 2.70288 0.00030 -0.00009 0.00123 0.00114 2.70402 R32 2.91783 -0.00002 -0.00005 0.00012 0.00008 2.91791 R33 2.06689 0.00001 -0.00007 0.00008 0.00001 2.06690 R34 2.67415 0.00009 -0.00001 0.00009 0.00008 2.67423 R35 2.90735 -0.00017 -0.00025 0.00019 -0.00005 2.90730 R36 2.07469 -0.00001 -0.00005 -0.00009 -0.00014 2.07455 R37 2.66653 0.00003 -0.00005 0.00011 0.00006 2.66659 R38 2.06834 0.00001 -0.00005 0.00010 0.00005 2.06839 R39 2.71889 0.00001 -0.00010 0.00032 0.00022 2.71911 R40 1.83719 0.00002 0.00001 0.00005 0.00006 1.83725 R41 1.84130 0.00000 0.00001 -0.00003 -0.00002 1.84128 R42 2.52357 -0.00004 -0.00008 0.00001 -0.00007 2.52350 R43 2.29433 0.00001 -0.00003 0.00009 0.00006 2.29439 R44 2.72422 0.00003 0.00001 0.00011 0.00012 2.72434 R45 2.06509 0.00001 -0.00006 0.00010 0.00005 2.06514 R46 2.06465 0.00001 -0.00007 0.00007 0.00001 2.06466 R47 2.05893 0.00001 -0.00007 0.00012 0.00005 2.05898 R48 2.90894 -0.00010 -0.00006 -0.00002 -0.00008 2.90887 R49 2.07093 0.00001 -0.00007 -0.00018 -0.00025 2.07069 R50 2.69983 0.00007 -0.00004 0.00008 0.00004 2.69988 R51 2.87531 -0.00005 0.00000 0.00012 0.00013 2.87544 R52 2.93406 0.00015 -0.00012 0.00011 -0.00001 2.93405 R53 2.06457 0.00002 -0.00004 0.00013 0.00008 2.06465 R54 2.69556 -0.00002 0.00017 0.00019 0.00036 2.69592 R55 2.66045 -0.00001 -0.00014 -0.00008 -0.00022 2.66023 R56 2.89559 -0.00006 -0.00003 0.00017 0.00014 2.89573 R57 2.07527 0.00002 -0.00006 0.00011 0.00005 2.07532 R58 2.67100 0.00003 -0.00003 0.00057 0.00055 2.67154 R59 2.95569 0.00004 -0.00013 0.00057 0.00044 2.95614 R60 2.07214 0.00000 -0.00024 -0.00013 -0.00037 2.07176 R61 2.68943 -0.00004 0.00023 0.00029 0.00052 2.68995 R62 2.06228 0.00000 -0.00006 0.00010 0.00004 2.06232 R63 2.69746 0.00000 0.00014 0.00053 0.00067 2.69813 R64 1.84060 0.00002 -0.00001 -0.00002 -0.00002 1.84057 R65 1.83836 -0.00007 0.00001 -0.00020 -0.00019 1.83817 R66 2.53068 -0.00010 -0.00002 0.00004 0.00002 2.53070 R67 2.29113 0.00010 -0.00018 -0.00014 -0.00032 2.29082 R68 2.73791 0.00002 -0.00010 -0.00006 -0.00017 2.73774 R69 2.06365 0.00001 -0.00003 0.00009 0.00006 2.06370 R70 2.06356 -0.00005 0.00001 0.00001 0.00003 2.06358 R71 2.05917 0.00002 -0.00008 0.00023 0.00015 2.05932 R72 2.92569 0.00006 0.00016 -0.00034 -0.00018 2.92551 R73 2.07141 0.00001 -0.00007 0.00020 0.00012 2.07154 R74 2.70395 -0.00010 0.00004 -0.00002 0.00002 2.70397 R75 2.92307 -0.00004 0.00001 0.00002 0.00002 2.92309 R76 2.91698 -0.00008 0.00031 -0.00093 -0.00062 2.91635 R77 2.07125 0.00005 -0.00011 0.00021 0.00010 2.07135 R78 2.75639 -0.00003 0.00006 -0.00041 -0.00035 2.75605 R79 2.59402 -0.00008 0.00009 -0.00014 -0.00005 2.59397 R80 2.90783 0.00001 -0.00034 0.00030 -0.00004 2.90779 R81 2.07697 0.00010 -0.00015 0.00057 0.00043 2.07739 R82 2.68817 0.00025 -0.00026 0.00083 0.00057 2.68875 R83 2.90239 -0.00014 0.00003 0.00023 0.00027 2.90266 R84 2.07117 0.00004 -0.00007 0.00010 0.00003 2.07120 R85 2.67381 -0.00004 0.00006 0.00020 0.00026 2.67407 R86 2.07155 0.00002 -0.00007 0.00019 0.00012 2.07167 R87 1.84418 -0.00012 0.00009 -0.00026 -0.00017 1.84401 R88 1.83474 0.00009 0.00008 0.00051 0.00059 1.83533 R89 1.85083 -0.00001 0.00002 0.00003 0.00005 1.85088 R90 2.53132 -0.00009 0.00015 0.00018 0.00032 2.53164 R91 2.28637 0.00006 -0.00017 -0.00008 -0.00025 2.28612 R92 1.85857 0.00002 -0.00003 -0.00003 -0.00006 1.85851 A1 2.15994 0.00003 0.00003 0.00001 0.00005 2.15998 A2 2.10519 0.00010 0.00004 0.00043 0.00047 2.10566 A3 2.01643 -0.00012 -0.00012 -0.00034 -0.00046 2.01598 A4 1.92437 -0.00001 -0.00009 -0.00015 -0.00024 1.92413 A5 1.90757 0.00007 -0.00026 0.00023 -0.00003 1.90754 A6 1.92485 0.00010 0.00002 -0.00022 -0.00020 1.92465 A7 1.87581 0.00003 -0.00006 0.00023 0.00017 1.87598 A8 1.96352 0.00001 0.00009 0.00005 0.00013 1.96366 A9 1.86552 -0.00020 0.00030 -0.00012 0.00018 1.86570 A10 1.89110 -0.00002 -0.00001 -0.00004 -0.00005 1.89105 A11 1.88891 0.00001 -0.00007 -0.00015 -0.00022 1.88869 A12 1.96421 0.00000 0.00009 0.00006 0.00015 1.96436 A13 1.90146 0.00003 -0.00013 0.00011 -0.00002 1.90144 A14 1.95312 -0.00002 0.00006 -0.00012 -0.00006 1.95306 A15 1.86316 0.00000 0.00004 0.00016 0.00020 1.86336 A16 1.91988 -0.00002 -0.00002 0.00005 0.00003 1.91991 A17 1.87538 0.00002 -0.00012 0.00045 0.00033 1.87571 A18 1.85853 -0.00002 0.00006 -0.00058 -0.00053 1.85801 A19 1.91418 -0.00001 -0.00002 -0.00035 -0.00036 1.91381 A20 1.96562 0.00003 0.00001 0.00036 0.00037 1.96600 A21 1.92747 0.00000 0.00008 0.00008 0.00016 1.92763 A22 2.12976 -0.00003 -0.00008 -0.00010 -0.00018 2.12958 A23 2.05436 0.00001 0.00004 0.00004 0.00008 2.05443 A24 2.09881 0.00002 0.00004 0.00006 0.00010 2.09891 A25 2.02349 -0.00004 -0.00004 0.00010 0.00006 2.02355 A26 2.06010 -0.00024 0.00021 -0.00029 -0.00008 2.06002 A27 1.88686 -0.00006 0.00003 -0.00030 -0.00027 1.88659 A28 1.88728 -0.00001 0.00006 0.00006 0.00012 1.88740 A29 2.09030 -0.00009 -0.00035 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0.00226 0.00034 1.54169 D139 -0.50745 -0.00001 -0.00203 0.00101 -0.00102 -0.50847 D140 -2.64046 -0.00006 -0.00251 0.00216 -0.00035 -2.64081 D141 -0.50367 0.00002 -0.00166 0.00284 0.00118 -0.50249 D142 -2.55247 0.00001 -0.00178 0.00160 -0.00018 -2.55265 D143 1.59771 -0.00003 -0.00225 0.00274 0.00049 1.59820 D144 -2.62668 0.00001 -0.00195 0.00208 0.00013 -2.62655 D145 1.60771 0.00000 -0.00206 0.00083 -0.00123 1.60647 D146 -0.52530 -0.00005 -0.00254 0.00197 -0.00056 -0.52586 D147 -0.61023 -0.00003 0.00129 -0.00198 -0.00070 -0.61093 D148 -2.71464 -0.00005 0.00140 -0.00206 -0.00066 -2.71530 D149 1.48955 0.00007 0.00122 -0.00175 -0.00053 1.48901 D150 -2.44435 -0.00010 -0.00326 -0.00732 -0.01057 -2.45492 D151 -0.33185 0.00000 -0.00320 -0.00706 -0.01026 -0.34211 D152 1.68031 -0.00010 -0.00301 -0.00759 -0.01060 1.66971 D153 0.98274 0.00003 0.00070 -0.00240 -0.00171 0.98103 D154 3.06992 0.00003 0.00115 -0.00280 -0.00165 3.06828 D155 -1.15058 0.00001 0.00099 -0.00545 -0.00447 -1.15504 D156 3.02136 0.00002 0.00098 -0.00156 -0.00058 3.02078 D157 -1.17464 0.00002 0.00143 -0.00195 -0.00052 -1.17517 D158 0.88804 -0.00001 0.00127 -0.00461 -0.00334 0.88470 D159 -1.16674 -0.00003 0.00111 -0.00290 -0.00179 -1.16853 D160 0.92044 -0.00003 0.00156 -0.00329 -0.00173 0.91872 D161 2.98313 -0.00005 0.00140 -0.00595 -0.00455 2.97858 D162 1.09932 0.00001 -0.00283 -0.00505 -0.00787 1.09144 D163 -3.06130 0.00000 -0.00310 -0.00419 -0.00729 -3.06859 D164 -0.99683 -0.00003 -0.00323 -0.00448 -0.00772 -1.00454 D165 -2.44820 0.00003 0.00176 0.00121 0.00297 -2.44523 D166 -0.37268 -0.00003 0.00078 0.00015 0.00093 -0.37175 D167 1.74197 0.00000 0.00075 0.00059 0.00134 1.74331 D168 1.74895 0.00005 0.00149 0.00217 0.00366 1.75261 D169 -2.45872 -0.00001 0.00051 0.00111 0.00163 -2.45709 D170 -0.34406 0.00002 0.00048 0.00155 0.00203 -0.34203 D171 -0.35980 0.00004 0.00187 0.00431 0.00618 -0.35362 D172 1.71571 -0.00003 0.00090 0.00325 0.00415 1.71986 D173 -2.45281 0.00000 0.00087 0.00369 0.00455 -2.44826 D174 2.24329 -0.00006 -0.00696 -0.01323 -0.02019 2.22309 D175 0.11494 -0.00007 -0.00665 -0.01547 -0.02212 0.09282 D176 -1.98655 -0.00009 -0.00677 -0.01483 -0.02160 -2.00816 D177 2.73961 0.00010 0.00156 0.00938 0.01095 2.75055 D178 -1.46190 0.00010 0.00132 0.00998 0.01130 -1.45060 D179 0.65900 0.00006 0.00156 0.01109 0.01265 0.67165 D180 -3.08343 -0.00024 0.00073 -0.00891 -0.00818 -3.09161 D181 0.03855 0.00015 0.00323 0.00391 0.00714 0.04569 D182 -1.01349 -0.00001 0.00082 0.00461 0.00543 -1.00807 D183 1.09877 0.00008 0.00076 0.00539 0.00615 1.10492 D184 -3.10221 0.00005 0.00079 0.00531 0.00609 -3.09612 D185 -2.56608 -0.00005 0.00072 -0.00166 -0.00094 -2.56702 D186 1.59925 0.00001 0.00027 -0.00327 -0.00300 1.59625 D187 -0.48792 0.00001 0.00059 -0.00316 -0.00257 -0.49049 D188 1.69758 -0.00009 0.00114 -0.00260 -0.00146 1.69612 D189 -0.42028 -0.00004 0.00069 -0.00420 -0.00352 -0.42380 D190 -2.50745 -0.00004 0.00101 -0.00410 -0.00308 -2.51053 D191 -0.50797 -0.00001 0.00045 -0.00164 -0.00119 -0.50916 D192 -2.62583 0.00005 0.00000 -0.00324 -0.00324 -2.62907 D193 1.57019 0.00005 0.00032 -0.00313 -0.00281 1.56738 D194 -0.69254 0.00006 -0.00091 0.00491 0.00401 -0.68853 D195 -2.74453 0.00005 -0.00059 0.00438 0.00380 -2.74073 D196 1.54179 0.00004 -0.00002 0.00344 0.00342 1.54522 D197 2.46102 0.00004 0.00127 -0.00154 -0.00027 2.46076 D198 -0.70932 -0.00007 0.00038 -0.00650 -0.00612 -0.71544 D199 -1.75022 0.00005 0.00120 -0.00195 -0.00076 -1.75097 D200 1.36263 -0.00006 0.00030 -0.00691 -0.00661 1.35602 D201 0.22667 0.00006 0.00075 -0.00111 -0.00036 0.22631 D202 -2.94367 -0.00006 -0.00015 -0.00607 -0.00622 -2.94989 D203 1.61205 -0.00003 0.00326 -0.00643 -0.00317 1.60889 D204 -0.48351 -0.00001 0.00280 -0.00709 -0.00430 -0.48780 D205 -2.55756 0.00000 0.00288 -0.00507 -0.00220 -2.55976 D206 -0.45168 -0.00005 0.00319 -0.00682 -0.00364 -0.45532 D207 -2.54724 -0.00002 0.00272 -0.00749 -0.00477 -2.55201 D208 1.66189 -0.00002 0.00280 -0.00547 -0.00267 1.65922 D209 -2.55647 -0.00001 0.00313 -0.00584 -0.00272 -2.55919 D210 1.63115 0.00001 0.00266 -0.00651 -0.00385 1.62730 D211 -0.44290 0.00002 0.00274 -0.00449 -0.00175 -0.44465 D212 1.17397 -0.00001 -0.00116 0.00085 -0.00031 1.17366 D213 -0.91394 0.00000 -0.00114 0.00069 -0.00045 -0.91439 D214 -2.95271 0.00010 -0.00127 0.00062 -0.00065 -2.95336 D215 0.57009 -0.00002 0.00116 -0.00401 -0.00286 0.56723 D216 2.70361 -0.00001 0.00096 -0.00358 -0.00261 2.70099 D217 -1.54422 -0.00009 0.00111 -0.00342 -0.00230 -1.54653 D218 -0.61519 0.00000 -0.00338 0.00716 0.00377 -0.61141 D219 1.41842 0.00002 -0.00387 0.00633 0.00246 1.42088 D220 -2.85771 0.00008 -0.00399 0.00652 0.00252 -2.85518 D221 1.47140 -0.00001 -0.00303 0.00767 0.00464 1.47604 D222 -2.77818 0.00000 -0.00351 0.00684 0.00333 -2.77485 D223 -0.77112 0.00006 -0.00364 0.00703 0.00339 -0.76773 D224 -2.69779 -0.00003 -0.00339 0.00729 0.00390 -2.69389 D225 -0.66418 -0.00001 -0.00388 0.00646 0.00258 -0.66160 D226 1.34287 0.00005 -0.00400 0.00665 0.00265 1.34552 D227 -2.97311 0.00000 0.00242 -0.00340 -0.00097 -2.97408 D228 -0.84800 0.00000 0.00224 -0.00260 -0.00036 -0.84836 D229 1.25633 -0.00001 0.00223 -0.00210 0.00013 1.25646 D230 -1.01118 -0.00006 0.00125 -0.00165 -0.00039 -1.01157 D231 1.07389 0.00001 0.00145 -0.00192 -0.00047 1.07341 D232 -3.12613 -0.00002 0.00112 -0.00252 -0.00140 -3.12753 D233 -3.04103 -0.00004 0.00143 -0.00089 0.00054 -3.04049 D234 -0.95597 0.00003 0.00162 -0.00116 0.00046 -0.95551 D235 1.12720 0.00001 0.00130 -0.00176 -0.00046 1.12674 D236 1.19972 -0.00002 0.00154 -0.00016 0.00139 1.20111 D237 -2.99840 0.00005 0.00174 -0.00043 0.00130 -2.99709 D238 -0.91523 0.00003 0.00141 -0.00103 0.00038 -0.91485 D239 1.10138 0.00000 -0.00156 0.00040 -0.00116 1.10022 D240 -1.10646 0.00002 -0.00166 -0.00094 -0.00260 -1.10906 D241 3.12009 0.00003 -0.00146 0.00019 -0.00127 3.11882 D242 -0.01549 0.00001 0.00004 -0.00184 -0.00180 -0.01729 D243 -3.12867 0.00013 0.00093 0.00307 0.00400 -3.12467 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.054285 0.001800 NO RMS Displacement 0.012122 0.001200 NO Predicted change in Energy=-2.230808D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:33:52 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 -7.364587 0.815354 0.830284 2 6 0 -5.550214 -0.034958 -0.502662 3 6 0 -6.363656 0.364833 -1.734927 4 6 0 -7.837717 0.005779 -1.479596 5 6 0 -8.258751 0.494945 -0.119528 6 1 0 -5.999945 -0.214405 -2.586851 7 1 0 -8.437928 0.504625 -2.254167 8 1 0 -9.310592 0.621790 0.114393 9 1 0 -5.709995 -1.093484 -0.270041 10 8 0 -6.007026 0.744336 0.653535 11 8 0 -4.216584 0.269573 -0.690275 12 8 0 -6.203785 1.727818 -2.070843 13 1 0 -6.449342 2.260157 -1.296447 14 8 0 -7.937042 -1.418253 -1.608984 15 1 0 -8.791966 -1.695836 -1.243833 16 6 0 -7.819180 1.363684 2.161831 17 8 0 -7.112217 1.089368 3.272720 18 8 0 -8.809351 2.056282 2.231627 19 6 0 -6.184147 -0.008809 3.369314 20 1 0 -5.180780 0.308465 3.081192 21 1 0 -6.200929 -0.299813 4.421451 22 1 0 -6.505450 -0.856833 2.757085 23 6 0 -2.244354 -1.119484 -0.764087 24 6 0 -0.864415 0.815278 -0.954705 25 6 0 -1.726856 1.612530 0.044491 26 6 0 -2.515215 0.666123 0.975629 27 6 0 -3.248043 -0.396550 0.138611 28 1 0 -1.514986 -1.642883 -0.125107 29 1 0 -2.444564 2.200070 -0.535159 30 1 0 -1.803577 0.149525 1.632801 31 1 0 -3.744147 -1.119353 0.793947 32 1 0 -0.478409 1.467012 -1.742261 33 8 0 -1.566226 -0.202898 -1.621571 34 8 0 0.233379 0.298598 -0.196165 35 8 0 -0.930931 2.541049 0.756517 36 1 0 -0.198792 2.035248 1.148145 37 8 0 -3.391003 1.362044 1.835795 38 1 0 -4.180776 1.606234 1.320028 39 6 0 -2.921977 -2.194075 -1.611580 40 8 0 -2.215114 -2.499287 -2.702644 41 8 0 -3.948755 -2.748251 -1.275792 42 6 0 -2.769077 -3.543717 -3.527673 43 1 0 -2.841754 -4.476375 -2.962753 44 1 0 -3.762704 -3.259418 -3.882058 45 1 0 -2.076384 -3.648987 -4.362090 46 6 0 2.600198 0.566578 -0.615620 47 6 0 3.713395 -1.157807 0.566709 48 6 0 3.004212 -2.104435 -0.439089 49 6 0 1.519456 -1.741152 -0.546972 50 6 0 1.333402 -0.241252 -0.950435 51 1 0 3.341971 0.387468 -1.401993 52 1 0 3.079278 -3.122948 -0.035279 53 1 0 1.060316 -2.372845 -1.316448 54 1 0 1.120827 -0.160465 -2.017813 55 1 0 3.649724 -1.556942 1.581767 56 8 0 3.108506 0.131739 0.646821 57 8 0 5.055557 -1.035330 0.160122 58 8 0 3.562763 -2.034530 -1.735908 59 1 0 4.486487 -2.333092 -1.656849 60 8 0 0.920652 -2.024933 0.712845 61 1 0 0.458421 -1.211883 0.980186 62 6 0 2.280972 2.054310 -0.623369 63 8 0 2.469889 2.657555 0.557236 64 8 0 1.888465 2.605412 -1.629235 65 6 0 2.110321 4.060585 0.590400 66 1 0 2.674269 4.613555 -0.163782 67 1 0 1.039082 4.164880 0.405914 68 1 0 2.368817 4.396988 1.594174 69 6 0 7.404240 -1.437985 0.562619 70 6 0 7.496718 0.781499 -0.391145 71 6 0 6.590196 1.413234 0.686262 72 6 0 6.219410 0.395448 1.779119 73 6 0 6.051783 -1.010055 1.182610 74 1 0 7.974083 -1.975085 1.329743 75 1 0 5.671885 1.769850 0.198398 76 1 0 7.065777 0.353038 2.474209 77 1 0 5.774113 -1.717501 1.972708 78 1 0 6.886933 0.386308 -1.211779 79 8 0 8.234114 -0.331668 0.195493 80 8 0 8.404266 1.665710 -0.919115 81 1 0 8.640204 2.285456 -0.203258 82 8 0 7.300077 2.510830 1.248203 83 1 0 6.797209 2.808425 2.023971 84 8 0 5.115804 0.843626 2.543045 85 1 0 4.341836 0.914092 1.946961 86 6 0 7.248093 -2.406212 -0.633562 87 8 0 8.114210 -2.164518 -1.626633 88 8 0 6.452663 -3.317208 -0.663682 89 1 0 8.651193 -1.388490 -1.349745 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1289022 0.0229134 0.0212293 Leave Link 202 at Sat Mar 29 19:33:52 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 7753.5875025254 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 19:33:52 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= 1.02D-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= 712 712 712 712 712 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:33:55 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 19:33:55 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_Geom9-213031/Gau-37574.chk" B after Tr= 0.000511 0.000568 -0.000723 Rot= 1.000000 0.000008 0.000002 0.000033 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= -2856.87458099391 Leave Link 401 at Sat Mar 29 19:34:00 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= -2856.97512315616 DIIS: error= 3.86D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97512315616 IErMin= 1 ErrMin= 3.86D-04 ErrMax= 3.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-04 BMatP= 4.13D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.86D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.390 Goal= None Shift= 0.000 RMSDP=4.87D-05 MaxDP=4.11D-03 OVMax= 4.81D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.87D-05 CP: 1.00D+00 E= -2856.97583066435 Delta-E= -0.000707508194 Rises=F Damp=F DIIS: error= 7.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97583066435 IErMin= 2 ErrMin= 7.76D-05 ErrMax= 7.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 4.13D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.417D-01 0.104D+01 Coeff: -0.417D-01 0.104D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=9.64D-04 DE=-7.08D-04 OVMax= 1.44D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 9.80D-06 CP: 1.00D+00 1.05D+00 E= -2856.97581927302 Delta-E= 0.000011391334 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97583066435 IErMin= 2 ErrMin= 7.76D-05 ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-05 BMatP= 1.11D-05 IDIUse=3 WtCom= 4.40D-01 WtEn= 5.60D-01 Coeff-Com: -0.483D-01 0.682D+00 0.366D+00 Coeff-En: 0.000D+00 0.676D+00 0.324D+00 Coeff: -0.213D-01 0.678D+00 0.343D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.09D-06 MaxDP=7.26D-04 DE= 1.14D-05 OVMax= 1.16D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.97583826206 Delta-E= -0.000018989043 Rises=F Damp=F DIIS: error= 7.22D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97583826206 IErMin= 1 ErrMin= 7.22D-05 ErrMax= 7.22D-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=6.09D-06 MaxDP=7.26D-04 DE=-1.90D-05 OVMax= 4.89D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.30D-05 CP: 1.00D+00 E= -2856.97584274623 Delta-E= -0.000004484173 Rises=F Damp=F DIIS: error= 5.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97584274623 IErMin= 2 ErrMin= 5.12D-05 ErrMax= 5.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-06 BMatP= 7.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D+00 0.670D+00 Coeff: 0.330D+00 0.670D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.54D-06 MaxDP=5.08D-04 DE=-4.48D-06 OVMax= 6.77D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.53D-06 CP: 1.00D+00 9.93D-01 E= -2856.97584175937 Delta-E= 0.000000986865 Rises=F Damp=F DIIS: error= 6.27D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97584274623 IErMin= 2 ErrMin= 5.12D-05 ErrMax= 6.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-06 BMatP= 2.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02 0.546D+00 0.455D+00 Coeff: -0.141D-02 0.546D+00 0.455D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=2.83D-04 DE= 9.87D-07 OVMax= 3.86D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.35D-07 CP: 1.00D+00 1.01D+00 4.55D-01 E= -2856.97584499859 Delta-E= -0.000003239222 Rises=F Damp=F DIIS: error= 2.92D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97584499859 IErMin= 4 ErrMin= 2.92D-06 ErrMax= 2.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 2.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.419D-02 0.285D+00 0.244D+00 0.475D+00 Coeff: -0.419D-02 0.285D+00 0.244D+00 0.475D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=1.36D-05 DE=-3.24D-06 OVMax= 2.18D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 1.00D+00 1.01D+00 4.60D-01 5.55D-01 E= -2856.97584501705 Delta-E= -0.000000018465 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97584501705 IErMin= 5 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 2.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-02 0.123D+00 0.106D+00 0.277D+00 0.496D+00 Coeff: -0.230D-02 0.123D+00 0.106D+00 0.277D+00 0.496D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.77D-08 MaxDP=6.58D-06 DE=-1.85D-08 OVMax= 1.10D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.64D-08 CP: 1.00D+00 1.01D+00 4.60D-01 5.72D-01 7.33D-01 E= -2856.97584501853 Delta-E= -0.000000001477 Rises=F Damp=F DIIS: error= 5.34D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97584501853 IErMin= 6 ErrMin= 5.34D-07 ErrMax= 5.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-10 BMatP= 2.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.913D-03 0.413D-01 0.361D-01 0.116D+00 0.318D+00 0.489D+00 Coeff: -0.913D-03 0.413D-01 0.361D-01 0.116D+00 0.318D+00 0.489D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=2.65D-06 DE=-1.48D-09 OVMax= 3.91D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.43D-08 CP: 1.00D+00 1.01D+00 4.60D-01 5.84D-01 7.74D-01 CP: 6.82D-01 E= -2856.97584501861 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97584501861 IErMin= 7 ErrMin= 1.13D-07 ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-11 BMatP= 3.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-03 0.302D-02 0.275D-02 0.192D-01 0.907D-01 0.252D+00 Coeff-Com: 0.632D+00 Coeff: -0.130D-03 0.302D-02 0.275D-02 0.192D-01 0.907D-01 0.252D+00 Coeff: 0.632D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.47D-09 MaxDP=4.84D-07 DE=-8.19D-11 OVMax= 8.02D-07 SCF Done: E(RB3LYP) = -2856.97584502 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0086 KE= 2.832508096416D+03 PE=-2.219868818302D+04 EE= 8.755616739056D+03 Leave Link 502 at Sat Mar 29 19:36:46 2014, MaxMem= 1048576000 cpu: 1317.4 (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 19:36:46 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 19:36:46 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 19:37:41 2014, MaxMem= 1048576000 cpu: 432.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.57359674D-01-9.00694385D-01 5.35245003D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001292 0.000025688 -0.000001597 2 6 -0.000142223 -0.000010684 0.000114010 3 6 0.000008523 -0.000005666 -0.000080496 4 6 -0.000004222 0.000031350 -0.000043309 5 6 -0.000014661 -0.000020206 -0.000010634 6 1 0.000003071 0.000012961 0.000006859 7 1 0.000017598 -0.000013516 -0.000002393 8 1 0.000007777 0.000006298 -0.000001996 9 1 0.000032825 -0.000021564 0.000028971 10 8 0.000163300 -0.000002261 -0.000166595 11 8 0.000077615 0.000097838 0.000102619 12 8 -0.000050499 0.000004344 -0.000003874 13 1 0.000037963 0.000005967 0.000006217 14 8 -0.000037312 -0.000004072 0.000020629 15 1 0.000007510 -0.000000029 -0.000004117 16 6 -0.000056231 -0.000127404 -0.000074235 17 8 0.000072132 0.000117113 0.000064457 18 8 0.000015026 0.000020896 0.000012144 19 6 0.000029755 -0.000078281 0.000052396 20 1 -0.000044019 0.000032708 0.000037659 21 1 0.000011440 0.000000204 -0.000002590 22 1 -0.000010444 -0.000024754 -0.000001557 23 6 -0.000264197 0.000054437 -0.000073783 24 6 0.000021011 0.000154485 -0.000141686 25 6 -0.000145182 -0.000046734 -0.000000401 26 6 -0.000028074 0.000057613 -0.000108711 27 6 0.000025024 0.000007543 0.000012310 28 1 -0.000023453 -0.000042882 -0.000143153 29 1 -0.000003319 -0.000015495 -0.000027190 30 1 0.000029258 0.000012160 0.000043724 31 1 -0.000015576 0.000017148 -0.000003060 32 1 -0.000023949 -0.000043826 0.000010139 33 8 0.000053201 0.000146148 0.000060991 34 8 -0.000062750 -0.000485478 0.000103189 35 8 0.000007991 0.000003548 0.000066676 36 1 -0.000025155 0.000020279 0.000013774 37 8 -0.000059674 -0.000082902 0.000055785 38 1 0.000045003 0.000024657 -0.000035423 39 6 0.000556356 -0.000744910 0.000588337 40 8 -0.000080464 0.000226529 -0.000211162 41 8 -0.000224506 0.000342157 -0.000171649 42 6 -0.000002671 0.000011012 -0.000003173 43 1 0.000002390 0.000011015 0.000008384 44 1 0.000000443 -0.000013693 -0.000009240 45 1 -0.000011279 0.000009665 0.000001228 46 6 -0.000365289 -0.000185205 -0.000094534 47 6 0.000129438 0.000038782 -0.000031927 48 6 0.000041283 -0.000010786 -0.000085838 49 6 -0.000178370 -0.000041978 0.000067302 50 6 0.000022969 0.000023454 0.000040979 51 1 0.000032712 0.000084134 -0.000044614 52 1 -0.000071690 0.000012914 0.000046273 53 1 0.000097401 -0.000005336 -0.000092953 54 1 -0.000028187 -0.000078918 0.000005035 55 1 0.000019968 -0.000014223 0.000014815 56 8 -0.000190923 -0.000050147 0.000103494 57 8 -0.000125188 0.000036180 0.000021579 58 8 0.000007496 0.000122128 0.000057813 59 1 -0.000023678 0.000023847 -0.000034646 60 8 0.000005961 0.000280220 -0.000028175 61 1 0.000045561 0.000017432 -0.000005617 62 6 0.001262960 0.000260483 -0.000028520 63 8 -0.000332640 -0.000172685 0.000080763 64 8 -0.000426989 -0.000080978 -0.000109566 65 6 0.000013063 0.000216811 -0.000001545 66 1 -0.000014589 -0.000044308 -0.000007852 67 1 0.000065819 -0.000018900 -0.000011659 68 1 -0.000002370 -0.000044125 0.000001246 69 6 0.000077893 0.000059163 -0.000024642 70 6 0.000025539 0.000062688 0.000152952 71 6 0.000027899 0.000059839 -0.000366444 72 6 -0.000307261 0.000000984 0.000096791 73 6 0.000014025 0.000068411 -0.000036631 74 1 -0.000037752 0.000010493 -0.000042102 75 1 -0.000005694 -0.000097251 0.000040131 76 1 0.000045443 -0.000011447 0.000017455 77 1 -0.000032146 0.000026538 0.000002018 78 1 -0.000003537 -0.000036723 -0.000007434 79 8 -0.000068545 -0.000108569 -0.000067777 80 8 -0.000008296 -0.000042414 -0.000071423 81 1 -0.000038125 -0.000038404 -0.000021131 82 8 -0.000256612 -0.000000827 0.000479522 83 1 0.000226393 0.000084516 -0.000149625 84 8 0.000221865 -0.000067953 -0.000033224 85 1 0.000068220 0.000074834 -0.000024092 86 6 0.000487291 -0.000265276 0.000041310 87 8 -0.000204262 0.000132883 0.000034748 88 8 -0.000171708 0.000046248 -0.000001887 89 1 0.000060593 0.000004060 0.000031158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262960 RMS 0.000148859 Leave Link 716 at Sat Mar 29 19:37:41 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 0.000456509 RMS 0.000085274 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 = .85274D-04 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 26 27 28 29 DE= -3.25D-07 DEPred=-2.23D-05 R= 1.46D-02 Trust test= 1.46D-02 RLast= 6.90D-02 DXMaxT set to 2.87D-01 ITU= -1 1 1 -1 1 -1 1 1 1 1 0 1 0 1 1 0 0 0 -1 1 ITU= 1 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00119 0.00200 0.00322 0.00484 0.00502 Eigenvalues --- 0.00543 0.00555 0.00571 0.00596 0.00641 Eigenvalues --- 0.00650 0.00738 0.00793 0.01016 0.01169 Eigenvalues --- 0.01261 0.01277 0.01341 0.01370 0.01391 Eigenvalues --- 0.01415 0.01457 0.01488 0.01518 0.01536 Eigenvalues --- 0.01566 0.01571 0.01620 0.01731 0.01791 Eigenvalues --- 0.01863 0.01883 0.02028 0.02084 0.02222 Eigenvalues --- 0.02241 0.02320 0.02372 0.02815 0.02908 Eigenvalues --- 0.03055 0.03297 0.03593 0.03611 0.03711 Eigenvalues --- 0.03937 0.04116 0.04346 0.04393 0.04414 Eigenvalues --- 0.04483 0.04626 0.04633 0.04679 0.04767 Eigenvalues --- 0.04869 0.04896 0.04915 0.04962 0.05043 Eigenvalues --- 0.05109 0.05211 0.05255 0.05341 0.05441 Eigenvalues --- 0.05525 0.05562 0.05669 0.05743 0.05833 Eigenvalues --- 0.05933 0.06019 0.06102 0.06231 0.06458 Eigenvalues --- 0.06509 0.06618 0.06671 0.06738 0.06802 Eigenvalues --- 0.06864 0.07000 0.07051 0.07141 0.07199 Eigenvalues --- 0.07393 0.07434 0.07537 0.07758 0.07959 Eigenvalues --- 0.08273 0.08364 0.08669 0.09059 0.09461 Eigenvalues --- 0.09562 0.09669 0.09772 0.10149 0.10242 Eigenvalues --- 0.10288 0.10696 0.10732 0.10770 0.10938 Eigenvalues --- 0.11668 0.11776 0.11813 0.12297 0.12688 Eigenvalues --- 0.13346 0.15027 0.15231 0.15435 0.15755 Eigenvalues --- 0.15882 0.15928 0.15970 0.15979 0.15983 Eigenvalues --- 0.16000 0.16001 0.16008 0.16010 0.16013 Eigenvalues --- 0.16019 0.16038 0.16050 0.16132 0.16180 Eigenvalues --- 0.16318 0.16455 0.16582 0.16707 0.16863 Eigenvalues --- 0.17046 0.17251 0.17821 0.17976 0.18645 Eigenvalues --- 0.18840 0.19442 0.19559 0.19700 0.20073 Eigenvalues --- 0.20407 0.20541 0.20782 0.21077 0.21716 Eigenvalues --- 0.22416 0.22744 0.23606 0.23869 0.24356 Eigenvalues --- 0.24628 0.25000 0.25028 0.25033 0.25149 Eigenvalues --- 0.25189 0.25403 0.25472 0.25780 0.25845 Eigenvalues --- 0.26188 0.26651 0.26832 0.27290 0.27486 Eigenvalues --- 0.27559 0.27646 0.27761 0.27890 0.28061 Eigenvalues --- 0.28167 0.28665 0.29080 0.29681 0.30241 Eigenvalues --- 0.30436 0.30514 0.30635 0.30688 0.30718 Eigenvalues --- 0.30760 0.30813 0.30829 0.30882 0.30902 Eigenvalues --- 0.30998 0.31064 0.31129 0.31136 0.31149 Eigenvalues --- 0.31187 0.31488 0.31538 0.31595 0.31704 Eigenvalues --- 0.31770 0.31809 0.31863 0.31917 0.31930 Eigenvalues --- 0.31944 0.31951 0.32440 0.32826 0.33358 Eigenvalues --- 0.33536 0.35237 0.35942 0.37386 0.37987 Eigenvalues --- 0.38195 0.38336 0.38980 0.39981 0.40330 Eigenvalues --- 0.40776 0.41162 0.41225 0.41356 0.41848 Eigenvalues --- 0.42275 0.42442 0.42736 0.42880 0.42995 Eigenvalues --- 0.43349 0.43657 0.44179 0.44322 0.44634 Eigenvalues --- 0.44890 0.45621 0.46097 0.46867 0.48754 Eigenvalues --- 0.48928 0.52114 0.52718 0.52994 0.53133 Eigenvalues --- 0.53254 0.53456 0.53590 0.53633 0.53880 Eigenvalues --- 0.54015 0.54054 0.54273 0.54389 0.54528 Eigenvalues --- 0.55237 0.77080 0.89536 0.89825 0.90337 Eigenvalues --- 0.91252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-8.51520537D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.54D-06 SmlDif= 1.00D-05 RMS Error= 0.2398635563D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.50880 0.51543 -0.03566 0.01003 0.00140 Iteration 1 RMS(Cart)= 0.00918654 RMS(Int)= 0.00001272 Iteration 2 RMS(Cart)= 0.00002736 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 ITry= 1 IFail=0 DXMaxC= 4.18D-02 DCOld= 1.00D+10 DXMaxT= 2.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53839 0.00005 0.00008 -0.00001 0.00007 2.53846 R2 2.59055 0.00002 -0.00014 0.00010 -0.00004 2.59051 R3 2.85363 0.00005 0.00009 -0.00005 0.00004 2.85367 R4 2.89072 0.00005 0.00010 0.00001 0.00012 2.89084 R5 2.07020 0.00002 0.00001 -0.00005 -0.00004 2.07016 R6 2.77266 -0.00016 0.00000 -0.00035 -0.00034 2.77232 R7 2.60927 -0.00003 0.00002 0.00000 0.00002 2.60929 R8 2.90734 0.00000 0.00003 -0.00006 -0.00004 2.90730 R9 2.06454 -0.00001 -0.00005 -0.00004 -0.00008 2.06446 R10 2.66989 0.00001 0.00008 -0.00006 0.00002 2.66991 R11 2.84486 0.00001 -0.00004 0.00006 0.00002 2.84489 R12 2.07789 -0.00001 -0.00004 -0.00001 -0.00005 2.07784 R13 2.70863 0.00001 0.00008 -0.00007 0.00002 2.70864 R14 2.05031 -0.00001 -0.00001 -0.00003 -0.00004 2.05027 R15 2.71808 -0.00010 -0.00020 0.00012 -0.00008 2.71800 R16 1.83544 0.00000 0.00002 -0.00002 0.00000 1.83544 R17 1.83341 -0.00001 0.00000 0.00000 -0.00001 1.83340 R18 2.54175 0.00015 0.00020 -0.00017 0.00003 2.54177 R19 2.28727 0.00000 -0.00002 0.00001 -0.00002 2.28726 R20 2.72320 0.00005 0.00013 -0.00009 0.00004 2.72324 R21 2.06182 -0.00004 -0.00006 -0.00006 -0.00013 2.06169 R22 2.06314 0.00000 0.00002 -0.00006 -0.00005 2.06310 R23 2.06768 0.00002 -0.00001 0.00005 0.00004 2.06772 R24 2.89374 -0.00002 -0.00004 0.00019 0.00015 2.89389 R25 2.08232 -0.00008 -0.00003 -0.00014 -0.00017 2.08215 R26 2.69593 0.00004 -0.00008 0.00018 0.00010 2.69604 R27 2.88588 -0.00011 -0.00009 -0.00003 -0.00012 2.88576 R28 2.91398 0.00011 -0.00020 0.00019 -0.00001 2.91398 R29 2.06491 -0.00004 -0.00016 0.00000 -0.00016 2.06475 R30 2.65500 -0.00007 0.00064 -0.00057 0.00007 2.65507 R31 2.70402 0.00008 -0.00054 0.00050 -0.00004 2.70398 R32 2.91791 -0.00002 -0.00003 -0.00011 -0.00014 2.91777 R33 2.06690 0.00001 0.00000 -0.00004 -0.00004 2.06686 R34 2.67423 0.00005 -0.00004 0.00022 0.00019 2.67442 R35 2.90730 -0.00009 0.00004 -0.00001 0.00003 2.90733 R36 2.07455 0.00004 0.00006 -0.00007 0.00000 2.07455 R37 2.66659 -0.00001 -0.00002 0.00002 0.00000 2.66659 R38 2.06839 -0.00001 -0.00002 -0.00002 -0.00005 2.06835 R39 2.71911 0.00000 -0.00010 -0.00007 -0.00017 2.71894 R40 1.83725 -0.00002 -0.00003 0.00000 -0.00002 1.83723 R41 1.84128 -0.00001 0.00001 -0.00003 -0.00002 1.84126 R42 2.52350 0.00007 0.00004 0.00000 0.00004 2.52354 R43 2.29439 -0.00001 -0.00003 -0.00002 -0.00005 2.29434 R44 2.72434 -0.00001 -0.00006 0.00005 -0.00001 2.72433 R45 2.06514 -0.00001 -0.00002 -0.00002 -0.00004 2.06510 R46 2.06466 0.00000 0.00000 -0.00002 -0.00003 2.06463 R47 2.05898 -0.00001 -0.00002 -0.00003 -0.00005 2.05893 R48 2.90887 0.00021 0.00004 -0.00010 -0.00006 2.90881 R49 2.07069 0.00004 0.00012 -0.00003 0.00009 2.07077 R50 2.69988 0.00010 -0.00002 0.00022 0.00021 2.70008 R51 2.87544 0.00000 -0.00006 -0.00006 -0.00012 2.87532 R52 2.93405 -0.00006 0.00002 0.00016 0.00018 2.93423 R53 2.06465 0.00002 -0.00004 -0.00001 -0.00005 2.06461 R54 2.69592 -0.00004 -0.00017 -0.00001 -0.00018 2.69573 R55 2.66023 -0.00002 0.00011 -0.00008 0.00003 2.66026 R56 2.89573 -0.00009 -0.00006 -0.00004 -0.00010 2.89563 R57 2.07532 0.00000 -0.00002 -0.00003 -0.00005 2.07526 R58 2.67154 -0.00002 -0.00026 0.00013 -0.00013 2.67141 R59 2.95614 -0.00034 -0.00020 -0.00025 -0.00045 2.95569 R60 2.07176 0.00003 0.00018 -0.00014 0.00004 2.07181 R61 2.68995 -0.00011 -0.00025 0.00001 -0.00024 2.68971 R62 2.06232 -0.00001 -0.00002 -0.00004 -0.00006 2.06226 R63 2.69813 0.00011 -0.00032 0.00032 0.00000 2.69813 R64 1.84057 -0.00003 0.00002 -0.00002 -0.00001 1.84057 R65 1.83817 -0.00001 0.00008 -0.00012 -0.00003 1.83814 R66 2.53070 -0.00001 -0.00001 -0.00011 -0.00012 2.53058 R67 2.29082 0.00019 0.00015 0.00001 0.00016 2.29098 R68 2.73774 0.00009 0.00009 0.00002 0.00011 2.73786 R69 2.06370 -0.00002 -0.00003 -0.00004 -0.00007 2.06364 R70 2.06358 -0.00006 -0.00001 -0.00013 -0.00015 2.06343 R71 2.05932 -0.00001 -0.00007 0.00000 -0.00007 2.05925 R72 2.92551 0.00012 0.00007 0.00015 0.00022 2.92573 R73 2.07154 -0.00005 -0.00006 -0.00009 -0.00014 2.07140 R74 2.70397 -0.00014 -0.00001 -0.00018 -0.00019 2.70378 R75 2.92309 -0.00005 0.00000 -0.00013 -0.00013 2.92296 R76 2.91635 0.00003 0.00028 -0.00026 0.00002 2.91637 R77 2.07135 0.00002 -0.00004 0.00002 -0.00002 2.07133 R78 2.75605 0.00000 0.00016 -0.00024 -0.00008 2.75597 R79 2.59397 -0.00005 0.00003 -0.00004 -0.00002 2.59395 R80 2.90779 0.00000 0.00005 0.00006 0.00011 2.90790 R81 2.07739 -0.00004 -0.00019 0.00009 -0.00011 2.07729 R82 2.68875 0.00018 -0.00026 0.00054 0.00027 2.68902 R83 2.90266 0.00003 -0.00012 0.00005 -0.00007 2.90258 R84 2.07120 0.00005 -0.00001 0.00005 0.00003 2.07123 R85 2.67407 -0.00025 -0.00012 -0.00023 -0.00035 2.67372 R86 2.07167 -0.00001 -0.00006 -0.00002 -0.00007 2.07160 R87 1.84401 -0.00005 0.00008 -0.00015 -0.00008 1.84393 R88 1.83533 -0.00021 -0.00028 0.00003 -0.00025 1.83507 R89 1.85088 -0.00003 -0.00002 -0.00004 -0.00006 1.85081 R90 2.53164 -0.00012 -0.00016 -0.00012 -0.00029 2.53136 R91 2.28612 0.00008 0.00013 -0.00002 0.00010 2.28623 R92 1.85851 0.00005 0.00003 0.00004 0.00007 1.85858 A1 2.15998 -0.00002 -0.00002 -0.00003 -0.00005 2.15993 A2 2.10566 -0.00004 -0.00022 0.00012 -0.00010 2.10555 A3 2.01598 0.00006 0.00022 -0.00007 0.00015 2.01613 A4 1.92413 0.00001 0.00011 0.00013 0.00023 1.92436 A5 1.90754 0.00006 0.00001 0.00008 0.00009 1.90763 A6 1.92465 0.00007 0.00009 -0.00006 0.00003 1.92468 A7 1.87598 0.00001 -0.00008 0.00026 0.00018 1.87616 A8 1.96366 -0.00002 -0.00007 -0.00011 -0.00018 1.96348 A9 1.86570 -0.00013 -0.00007 -0.00029 -0.00036 1.86534 A10 1.89105 -0.00002 0.00002 0.00000 0.00002 1.89107 A11 1.88869 0.00002 0.00011 -0.00003 0.00008 1.88877 A12 1.96436 0.00000 -0.00008 0.00001 -0.00007 1.96430 A13 1.90144 0.00001 0.00001 0.00000 0.00001 1.90145 A14 1.95306 0.00000 0.00003 -0.00010 -0.00007 1.95299 A15 1.86336 -0.00001 -0.00009 0.00011 0.00002 1.86338 A16 1.91991 -0.00003 -0.00001 0.00004 0.00003 1.91994 A17 1.87571 -0.00001 -0.00015 0.00007 -0.00008 1.87563 A18 1.85801 0.00005 0.00024 -0.00015 0.00009 1.85810 A19 1.91381 0.00003 0.00017 -0.00005 0.00012 1.91394 A20 1.96600 -0.00003 -0.00018 0.00004 -0.00014 1.96586 A21 1.92763 -0.00001 -0.00008 0.00005 -0.00002 1.92761 A22 2.12958 0.00002 0.00008 0.00001 0.00009 2.12967 A23 2.05443 -0.00001 -0.00004 -0.00002 -0.00005 2.05438 A24 2.09891 -0.00001 -0.00005 0.00001 -0.00004 2.09887 A25 2.02355 -0.00001 -0.00003 -0.00012 -0.00015 2.02339 A26 2.06002 -0.00021 0.00004 -0.00022 -0.00017 2.05985 A27 1.88659 0.00002 0.00013 -0.00018 -0.00006 1.88653 A28 1.88740 0.00001 -0.00006 0.00003 -0.00002 1.88737 A29 2.08977 0.00024 0.00025 0.00003 0.00028 2.09005 A30 2.10006 -0.00010 -0.00021 0.00014 -0.00008 2.09999 A31 2.09331 -0.00014 -0.00004 -0.00016 -0.00020 2.09312 A32 2.15231 0.00019 0.00010 -0.00007 0.00003 2.15233 A33 1.93152 -0.00006 -0.00027 -0.00002 -0.00029 1.93123 A34 1.83156 0.00001 0.00019 -0.00015 0.00003 1.83159 A35 1.94336 0.00003 0.00010 -0.00006 0.00004 1.94340 A36 1.92424 -0.00001 -0.00014 0.00017 0.00003 1.92427 A37 1.92587 0.00004 0.00023 -0.00012 0.00012 1.92599 A38 1.90512 0.00000 -0.00012 0.00019 0.00007 1.90519 A39 1.89257 0.00007 0.00012 0.00006 0.00018 1.89275 A40 1.94181 -0.00006 -0.00023 0.00018 -0.00006 1.94175 A41 1.94820 0.00006 0.00004 0.00030 0.00034 1.94854 A42 1.91674 -0.00001 0.00026 -0.00045 -0.00019 1.91655 A43 1.85592 -0.00007 -0.00020 0.00006 -0.00014 1.85578 A44 1.90652 0.00003 0.00002 -0.00016 -0.00014 1.90638 A45 1.93503 0.00007 0.00045 -0.00013 0.00032 1.93534 A46 1.98544 -0.00005 -0.00052 -0.00006 -0.00058 1.98487 A47 1.84656 0.00003 0.00019 -0.00002 0.00017 1.84673 A48 1.84066 -0.00003 -0.00025 0.00019 -0.00006 1.84060 A49 1.90331 0.00003 0.00073 -0.00034 0.00039 1.90370 A50 1.95322 -0.00005 -0.00054 0.00034 -0.00020 1.95302 A51 1.93844 -0.00002 0.00004 -0.00059 -0.00055 1.93789 A52 1.87688 -0.00004 -0.00016 0.00008 -0.00008 1.87680 A53 1.92911 0.00009 0.00011 0.00014 0.00026 1.92937 A54 1.89000 0.00004 0.00008 0.00004 0.00011 1.89011 A55 1.96698 -0.00008 -0.00026 0.00050 0.00024 1.96723 A56 1.85798 0.00000 0.00020 -0.00018 0.00002 1.85801 A57 1.91610 0.00000 -0.00002 -0.00007 -0.00009 1.91600 A58 1.89489 0.00000 0.00006 -0.00013 -0.00007 1.89482 A59 1.96296 0.00004 0.00007 0.00019 0.00025 1.96322 A60 1.88538 0.00002 0.00007 0.00020 0.00027 1.88565 A61 1.95699 -0.00005 -0.00005 -0.00008 -0.00013 1.95685 A62 1.84367 -0.00001 -0.00012 -0.00010 -0.00023 1.84344 A63 1.89683 0.00002 -0.00027 0.00027 0.00000 1.89683 A64 1.89061 -0.00009 -0.00006 -0.00035 -0.00040 1.89020 A65 1.92373 0.00001 0.00000 -0.00006 -0.00005 1.92368 A66 1.91198 0.00008 0.00002 0.00029 0.00031 1.91229 A67 1.91587 -0.00002 0.00015 0.00003 0.00018 1.91605 A68 1.92441 0.00000 0.00014 -0.00017 -0.00003 1.92438 A69 2.00177 0.00007 -0.00005 -0.00010 -0.00015 2.00163 A70 2.03098 0.00020 0.00070 -0.00038 0.00032 2.03130 A71 1.85966 0.00002 0.00016 -0.00004 0.00012 1.85978 A72 1.87968 -0.00007 -0.00004 -0.00023 -0.00027 1.87940 A73 1.95992 -0.00003 0.00004 0.00002 0.00006 1.95997 A74 2.14473 -0.00004 -0.00003 0.00032 0.00028 2.14502 A75 2.17644 0.00009 0.00036 -0.00013 0.00023 2.17667 A76 2.01502 -0.00001 -0.00003 -0.00001 -0.00004 2.01498 A77 1.92624 -0.00002 0.00004 -0.00005 -0.00001 1.92623 A78 1.92470 0.00003 0.00005 0.00000 0.00005 1.92475 A79 1.83793 0.00000 0.00001 0.00003 0.00005 1.83798 A80 1.90632 0.00000 -0.00004 0.00001 -0.00003 1.90629 A81 1.93446 0.00001 0.00002 -0.00001 0.00000 1.93447 A82 1.93362 -0.00001 -0.00008 0.00002 -0.00006 1.93356 A83 1.89149 -0.00006 -0.00045 0.00021 -0.00024 1.89125 A84 1.90209 -0.00008 0.00016 -0.00064 -0.00048 1.90161 A85 1.91703 0.00044 0.00143 -0.00013 0.00130 1.91833 A86 1.92148 0.00012 -0.00033 0.00068 0.00035 1.92183 A87 1.87358 -0.00023 -0.00085 0.00023 -0.00062 1.87296 A88 1.95705 -0.00018 0.00001 -0.00031 -0.00030 1.95675 A89 1.93103 0.00002 -0.00026 0.00046 0.00020 1.93124 A90 1.97558 -0.00009 0.00021 -0.00085 -0.00064 1.97494 A91 1.87699 -0.00006 0.00015 0.00015 0.00030 1.87729 A92 1.82692 0.00002 0.00037 -0.00018 0.00019 1.82711 A93 1.93444 -0.00003 0.00014 -0.00049 -0.00035 1.93409 A94 1.91966 0.00015 -0.00061 0.00089 0.00028 1.91993 A95 1.92158 0.00008 -0.00048 0.00013 -0.00035 1.92123 A96 1.87133 -0.00004 -0.00010 0.00023 0.00013 1.87146 A97 1.96451 -0.00003 -0.00008 0.00002 -0.00006 1.96446 A98 1.88808 -0.00005 -0.00027 -0.00002 -0.00029 1.88779 A99 1.88233 -0.00005 0.00058 -0.00075 -0.00016 1.88216 A100 1.93494 0.00009 0.00032 0.00040 0.00071 1.93565 A101 1.93983 0.00011 0.00006 -0.00027 -0.00021 1.93962 A102 1.89505 -0.00008 0.00036 -0.00053 -0.00017 1.89488 A103 1.87342 0.00007 -0.00091 0.00086 -0.00005 1.87337 A104 1.89825 0.00000 -0.00025 0.00040 0.00015 1.89839 A105 1.94914 -0.00024 -0.00057 -0.00033 -0.00090 1.94824 A106 1.90724 0.00014 0.00136 -0.00014 0.00122 1.90846 A107 1.89466 0.00042 0.00170 -0.00085 0.00085 1.89551 A108 1.89174 -0.00046 -0.00129 0.00014 -0.00115 1.89059 A109 1.91347 0.00007 0.00010 0.00039 0.00048 1.91396 A110 1.92752 0.00000 -0.00048 -0.00034 -0.00082 1.92671 A111 1.91154 -0.00008 0.00019 0.00043 0.00063 1.91217 A112 1.92453 0.00005 -0.00020 0.00021 0.00001 1.92454 A113 1.95664 0.00009 -0.00053 -0.00009 -0.00063 1.95602 A114 2.04873 0.00008 0.00025 -0.00022 0.00003 2.04876 A115 1.85989 0.00006 0.00017 0.00004 0.00021 1.86010 A116 1.85095 -0.00005 -0.00043 0.00037 -0.00006 1.85089 A117 1.98924 0.00007 0.00009 -0.00009 0.00001 1.98925 A118 2.11372 -0.00015 -0.00011 -0.00016 -0.00025 2.11347 A119 2.18021 0.00008 -0.00006 0.00026 0.00021 2.18043 A120 2.00579 0.00001 -0.00006 0.00000 -0.00006 2.00574 A121 1.92452 -0.00004 -0.00001 -0.00008 -0.00008 1.92444 A122 1.90933 -0.00001 -0.00008 -0.00001 -0.00009 1.90923 A123 1.83503 -0.00004 -0.00009 -0.00007 -0.00016 1.83487 A124 1.91937 0.00001 -0.00023 0.00031 0.00008 1.91944 A125 1.93619 0.00005 0.00030 -0.00011 0.00019 1.93638 A126 1.93781 0.00003 0.00011 -0.00006 0.00005 1.93786 A127 1.88527 0.00000 0.00010 0.00012 0.00021 1.88548 A128 1.97764 -0.00001 -0.00026 0.00011 -0.00014 1.97749 A129 1.97635 0.00009 0.00029 -0.00022 0.00007 1.97643 A130 1.83060 0.00003 -0.00012 0.00042 0.00030 1.83089 A131 1.86183 -0.00004 -0.00009 0.00025 0.00016 1.86200 A132 1.92207 -0.00008 0.00006 -0.00060 -0.00054 1.92153 A133 1.92142 0.00001 0.00004 -0.00002 0.00002 1.92143 A134 1.90564 -0.00001 0.00005 -0.00002 0.00002 1.90566 A135 1.97491 0.00007 -0.00010 0.00046 0.00037 1.97528 A136 1.88309 0.00001 -0.00021 0.00004 -0.00017 1.88292 A137 1.88819 -0.00005 -0.00013 -0.00020 -0.00033 1.88786 A138 1.88818 -0.00003 0.00034 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Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.041797 0.001800 NO RMS Displacement 0.009186 0.001200 NO Predicted change in Energy=-1.435576D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:37:41 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 -7.363661 0.809015 0.836332 2 6 0 -5.550416 -0.036909 -0.500417 3 6 0 -6.365901 0.363765 -1.731120 4 6 0 -7.839260 0.002924 -1.474377 5 6 0 -8.258817 0.489073 -0.112758 6 1 0 -6.002762 -0.213841 -2.584340 7 1 0 -8.440917 0.502665 -2.247207 8 1 0 -9.310448 0.614037 0.123008 9 1 0 -5.708397 -1.095960 -0.269050 10 8 0 -6.006299 0.740249 0.657353 11 8 0 -4.217377 0.269562 -0.689156 12 8 0 -6.207872 1.727418 -2.065237 13 1 0 -6.452941 2.258314 -1.289696 14 8 0 -7.937624 -1.420956 -1.606231 15 1 0 -8.791837 -1.699865 -1.240438 16 6 0 -7.817190 1.354314 2.169508 17 8 0 -7.107916 1.080124 3.278969 18 8 0 -8.809295 2.043836 2.242099 19 6 0 -6.178165 -0.016867 3.373160 20 1 0 -5.175778 0.302425 3.084104 21 1 0 -6.193120 -0.309037 4.424975 22 1 0 -6.498994 -0.864676 2.760351 23 6 0 -2.244678 -1.118539 -0.769178 24 6 0 -0.865089 0.816726 -0.956777 25 6 0 -1.727599 1.612476 0.043551 26 6 0 -2.513755 0.664065 0.974390 27 6 0 -3.247134 -0.397733 0.136719 28 1 0 -1.514317 -1.643409 -0.132702 29 1 0 -2.446541 2.199305 -0.535247 30 1 0 -1.800661 0.147134 1.629715 31 1 0 -3.741849 -1.121841 0.791625 32 1 0 -0.478616 1.469384 -1.743221 33 8 0 -1.567728 -0.199796 -1.625373 34 8 0 0.231944 0.297589 -0.198853 35 8 0 -0.932389 2.541770 0.755560 36 1 0 -0.199529 2.036787 1.146865 37 8 0 -3.388806 1.357671 1.837170 38 1 0 -4.178792 1.603352 1.322460 39 6 0 -2.923036 -2.191131 -1.618499 40 8 0 -2.219401 -2.490660 -2.713246 41 8 0 -3.952786 -2.741867 -1.286267 42 6 0 -2.777632 -3.528405 -3.543807 43 1 0 -2.851029 -4.464581 -2.984871 44 1 0 -3.771462 -3.239646 -3.893950 45 1 0 -2.087218 -3.629713 -4.380564 46 6 0 2.598819 0.567333 -0.620543 47 6 0 3.711538 -1.152159 0.568358 48 6 0 3.005003 -2.100905 -0.437452 49 6 0 1.519819 -1.740007 -0.546695 50 6 0 1.332117 -0.241419 -0.953334 51 1 0 3.341147 0.384690 -1.405642 52 1 0 3.081029 -3.118931 -0.032672 53 1 0 1.062069 -2.374039 -1.315107 54 1 0 1.118651 -0.163225 -2.020695 55 1 0 3.645856 -1.549366 1.584017 56 8 0 3.105310 0.136905 0.644261 57 8 0 5.054692 -1.029668 0.165011 58 8 0 3.564299 -2.030476 -1.733845 59 1 0 4.487961 -2.329168 -1.654578 60 8 0 0.921379 -2.020390 0.713911 61 1 0 0.457412 -1.207321 0.978108 62 6 0 2.282011 2.055474 -0.634294 63 8 0 2.468852 2.662509 0.544625 64 8 0 1.887636 2.602341 -1.641844 65 6 0 2.108861 4.065604 0.572638 66 1 0 2.674449 4.616294 -0.181935 67 1 0 1.038099 4.168961 0.385339 68 1 0 2.364910 4.404962 1.576003 69 6 0 7.401074 -1.441348 0.574824 70 6 0 7.501749 0.774032 -0.386728 71 6 0 6.598299 1.413784 0.688537 72 6 0 6.220395 0.400389 1.783115 73 6 0 6.048590 -1.005917 1.189798 74 1 0 7.967472 -1.976847 1.345504 75 1 0 5.682335 1.774332 0.199276 76 1 0 7.064839 0.356391 2.480471 77 1 0 5.765912 -1.710001 1.981069 78 1 0 6.889975 0.377635 -1.205284 79 8 0 8.235132 -0.339517 0.204096 80 8 0 8.412322 1.652230 -0.919479 81 1 0 8.651839 2.273533 -0.206222 82 8 0 7.314042 2.508040 1.249924 83 1 0 6.808052 2.816990 2.019026 84 8 0 5.116861 0.855045 2.542959 85 1 0 4.345160 0.928470 1.944353 86 6 0 7.244421 -2.414074 -0.617544 87 8 0 8.111891 -2.177582 -1.610482 88 8 0 6.445156 -3.321832 -0.646082 89 1 0 8.651583 -1.402993 -1.334700 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1288593 0.0229034 0.0212294 Leave Link 202 at Sat Mar 29 19:37:41 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 7753.0939834039 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 19:37:41 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= 712 712 712 712 712 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:37:44 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 19:37:44 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_Geom9-213031/Gau-37574.chk" B after Tr= -0.000110 -0.001058 0.001251 Rot= 1.000000 0.000047 0.000024 0.000006 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= -2856.87467335912 Leave Link 401 at Sat Mar 29 19:37:49 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= -2856.97560985707 DIIS: error= 3.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97560985707 IErMin= 1 ErrMin= 3.20D-04 ErrMax= 3.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-04 BMatP= 1.55D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.390 Goal= None Shift= 0.000 RMSDP=3.40D-05 MaxDP=1.97D-03 OVMax= 1.84D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.40D-05 CP: 1.00D+00 E= -2856.97585755648 Delta-E= -0.000247699405 Rises=F Damp=F DIIS: error= 2.87D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97585755648 IErMin= 2 ErrMin= 2.87D-05 ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-06 BMatP= 1.55D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-01 0.106D+01 Coeff: -0.585D-01 0.106D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.34D-06 MaxDP=2.69D-04 DE=-2.48D-04 OVMax= 4.20D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.97584965596 Delta-E= 0.000007900517 Rises=F Damp=F DIIS: error= 7.34D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97584965596 IErMin= 1 ErrMin= 7.34D-05 ErrMax= 7.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.06D-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=4.34D-06 MaxDP=2.69D-04 DE= 7.90D-06 OVMax= 9.74D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -2856.97584619273 Delta-E= 0.000003463228 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97584965596 IErMin= 1 ErrMin= 7.34D-05 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-05 BMatP= 1.06D-05 IDIUse=3 WtCom= 4.75D-01 WtEn= 5.25D-01 Coeff-Com: 0.572D+00 0.428D+00 Coeff-En: 0.593D+00 0.407D+00 Coeff: 0.583D+00 0.417D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.24D-06 MaxDP=6.59D-04 DE= 3.46D-06 OVMax= 9.32D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.10D-06 CP: 1.00D+00 9.48D-01 E= -2856.97585746205 Delta-E= -0.000011269314 Rises=F Damp=F DIIS: error= 4.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97585746205 IErMin= 3 ErrMin= 4.72D-05 ErrMax= 4.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-06 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.362D-01 0.246D+00 0.717D+00 Coeff: 0.362D-01 0.246D+00 0.717D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=2.59D-04 DE=-1.13D-05 OVMax= 3.56D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.02D-06 CP: 1.00D+00 9.68D-01 7.75D-01 E= -2856.97585859389 Delta-E= -0.000001131846 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97585859389 IErMin= 4 ErrMin= 1.38D-05 ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-07 BMatP= 1.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-02 0.142D+00 0.474D+00 0.388D+00 Coeff: -0.395D-02 0.142D+00 0.474D+00 0.388D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.10D-07 MaxDP=7.39D-05 DE=-1.13D-06 OVMax= 9.65D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.63D-07 CP: 1.00D+00 9.69D-01 7.79D-01 4.26D-01 E= -2856.97585885550 Delta-E= -0.000000261611 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97585885550 IErMin= 5 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-09 BMatP= 3.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-02 0.672D-01 0.226D+00 0.198D+00 0.511D+00 Coeff: -0.279D-02 0.672D-01 0.226D+00 0.198D+00 0.511D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.47D-08 MaxDP=7.87D-06 DE=-2.62D-07 OVMax= 9.58D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.75D-08 CP: 1.00D+00 9.69D-01 7.79D-01 4.27D-01 7.08D-01 E= -2856.97585885753 Delta-E= -0.000000002026 Rises=F Damp=F DIIS: error= 5.21D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97585885753 IErMin= 6 ErrMin= 5.21D-07 ErrMax= 5.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-10 BMatP= 3.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-02 0.249D-01 0.840D-01 0.764D-01 0.302D+00 0.514D+00 Coeff: -0.122D-02 0.249D-01 0.840D-01 0.764D-01 0.302D+00 0.514D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.62D-08 MaxDP=2.86D-06 DE=-2.03D-09 OVMax= 4.76D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.10D-08 CP: 1.00D+00 9.69D-01 7.78D-01 4.28D-01 7.51D-01 CP: 7.59D-01 E= -2856.97585885790 Delta-E= -0.000000000367 Rises=F Damp=F DIIS: error= 2.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97585885790 IErMin= 7 ErrMin= 2.30D-07 ErrMax= 2.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-11 BMatP= 4.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-03 0.523D-02 0.177D-01 0.173D-01 0.108D+00 0.312D+00 Coeff-Com: 0.540D+00 Coeff: -0.334D-03 0.523D-02 0.177D-01 0.173D-01 0.108D+00 0.312D+00 Coeff: 0.540D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.14D-06 DE=-3.67D-10 OVMax= 1.96D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.93D-09 CP: 1.00D+00 9.69D-01 7.78D-01 4.29D-01 7.63D-01 CP: 8.00D-01 6.67D-01 E= -2856.97585885784 Delta-E= 0.000000000056 Rises=F Damp=F DIIS: error= 7.86D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.97585885790 IErMin= 8 ErrMin= 7.86D-08 ErrMax= 7.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-12 BMatP= 5.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.534D-06-0.904D-03-0.299D-02-0.202D-02 0.152D-01 0.997D-01 Coeff-Com: 0.317D+00 0.574D+00 Coeff: 0.534D-06-0.904D-03-0.299D-02-0.202D-02 0.152D-01 0.997D-01 Coeff: 0.317D+00 0.574D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.63D-09 MaxDP=3.14D-07 DE= 5.64D-11 OVMax= 4.74D-07 SCF Done: E(RB3LYP) = -2856.97585886 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0086 KE= 2.832510137917D+03 PE=-2.219771972292D+04 EE= 8.755139742739D+03 Leave Link 502 at Sat Mar 29 19:40:43 2014, MaxMem= 1048576000 cpu: 1385.8 (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 19:40:44 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 19:40:44 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 19:41:38 2014, MaxMem= 1048576000 cpu: 434.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.69363287D-01-8.85708210D-01 5.23217203D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005883 0.000058968 -0.000001031 2 6 -0.000099224 0.000003348 0.000076594 3 6 0.000011389 -0.000013807 -0.000032646 4 6 0.000005809 0.000002212 -0.000012582 5 6 0.000003785 -0.000004686 -0.000001097 6 1 0.000017789 -0.000003652 -0.000004680 7 1 -0.000003072 -0.000000863 -0.000006279 8 1 -0.000007085 0.000006137 0.000002869 9 1 0.000000948 -0.000015666 0.000006952 10 8 0.000100776 0.000009265 -0.000102715 11 8 0.000090862 0.000078479 0.000070210 12 8 -0.000050570 0.000010569 -0.000001296 13 1 0.000042343 0.000009727 0.000006345 14 8 -0.000028143 0.000000666 0.000014040 15 1 0.000004057 -0.000000165 -0.000002171 16 6 -0.000139185 -0.000235469 -0.000043668 17 8 0.000081094 0.000105285 0.000051138 18 8 0.000013015 0.000096907 -0.000014335 19 6 0.000014549 -0.000034896 0.000010391 20 1 0.000010040 0.000007723 0.000022481 21 1 0.000006606 -0.000007615 0.000011611 22 1 -0.000005979 -0.000012089 0.000003636 23 6 0.000008818 -0.000158599 0.000075921 24 6 -0.000062775 0.000091555 -0.000088078 25 6 -0.000064813 -0.000033368 0.000000788 26 6 0.000029993 0.000038613 -0.000032342 27 6 0.000000567 -0.000007415 -0.000056622 28 1 0.000033266 0.000016285 -0.000005264 29 1 -0.000002891 0.000008260 -0.000029474 30 1 0.000017799 -0.000003925 0.000028645 31 1 -0.000012431 0.000001947 0.000012682 32 1 -0.000007321 -0.000011566 -0.000012329 33 8 0.000030158 0.000082315 0.000026699 34 8 -0.000049047 -0.000160077 0.000022953 35 8 -0.000000264 -0.000037478 -0.000006918 36 1 0.000000604 0.000007332 0.000016442 37 8 -0.000063682 -0.000066060 0.000010291 38 1 0.000018279 0.000024567 -0.000019229 39 6 -0.000127523 0.000192095 -0.000108368 40 8 0.000063060 -0.000060926 0.000021790 41 8 0.000036055 -0.000057520 0.000050265 42 6 -0.000004678 0.000010261 0.000014151 43 1 0.000001683 -0.000009631 0.000002470 44 1 -0.000010860 0.000004038 0.000001418 45 1 0.000009928 0.000004231 -0.000005132 46 6 -0.000134735 0.000014427 -0.000074726 47 6 0.000002740 0.000013673 -0.000009046 48 6 0.000008332 0.000011744 0.000096791 49 6 -0.000080577 0.000022402 0.000146270 50 6 0.000054240 0.000074280 0.000011055 51 1 0.000005768 0.000030852 -0.000003103 52 1 0.000010729 -0.000007511 -0.000003980 53 1 0.000030227 -0.000040536 -0.000031208 54 1 -0.000043683 -0.000012699 -0.000001106 55 1 -0.000012344 -0.000036616 0.000007349 56 8 0.000039961 0.000003277 0.000023984 57 8 -0.000036232 0.000068705 -0.000042353 58 8 0.000108728 -0.000008385 -0.000007810 59 1 -0.000070637 0.000005126 -0.000003629 60 8 0.000003113 -0.000014691 -0.000064268 61 1 0.000034573 0.000016077 -0.000010272 62 6 0.000424968 -0.000025787 0.000082155 63 8 -0.000114595 -0.000039157 0.000014915 64 8 -0.000146860 0.000039661 -0.000086958 65 6 0.000030859 0.000121518 -0.000005451 66 1 -0.000003750 -0.000014801 -0.000014428 67 1 0.000010143 -0.000018966 0.000009771 68 1 0.000000749 -0.000011969 0.000013391 69 6 0.000035606 0.000004586 -0.000003369 70 6 0.000023731 0.000074950 0.000119534 71 6 0.000019635 0.000041032 -0.000051919 72 6 -0.000129276 -0.000067429 0.000003753 73 6 0.000022472 -0.000053657 0.000016561 74 1 -0.000031241 0.000012771 0.000035105 75 1 -0.000010735 -0.000027744 -0.000032732 76 1 0.000030568 -0.000011671 -0.000003311 77 1 -0.000017457 0.000000313 0.000008547 78 1 -0.000046487 -0.000016892 0.000026016 79 8 -0.000032453 0.000019834 0.000020357 80 8 0.000002220 0.000050795 0.000035993 81 1 0.000008302 0.000026162 -0.000027929 82 8 -0.000059212 -0.000012749 0.000028348 83 1 0.000113895 -0.000050491 -0.000106059 84 8 0.000011123 -0.000014227 -0.000108286 85 1 0.000003060 -0.000070435 0.000036120 86 6 0.000106882 -0.000058512 -0.000017447 87 8 -0.000071746 -0.000020438 -0.000024791 88 8 -0.000033617 0.000016715 0.000020369 89 1 0.000025163 0.000031151 0.000003272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424968 RMS 0.000057351 Leave Link 716 at Sat Mar 29 19:41:38 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 0.000219898 RMS 0.000040943 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 = .40943D-04 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 26 27 28 29 30 DE= -1.38D-05 DEPred=-1.44D-05 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 4.8310D-01 1.1356D-01 Trust test= 9.64D-01 RLast= 3.79D-02 DXMaxT set to 2.87D-01 ITU= 1 -1 1 1 -1 1 -1 1 1 1 1 0 1 0 1 1 0 0 0 -1 ITU= 1 1 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00125 0.00209 0.00352 0.00483 0.00502 Eigenvalues --- 0.00545 0.00550 0.00574 0.00605 0.00643 Eigenvalues --- 0.00655 0.00741 0.00823 0.01017 0.01167 Eigenvalues --- 0.01271 0.01278 0.01301 0.01391 0.01413 Eigenvalues --- 0.01445 0.01467 0.01491 0.01522 0.01539 Eigenvalues --- 0.01570 0.01609 0.01656 0.01725 0.01809 Eigenvalues --- 0.01875 0.01890 0.02049 0.02130 0.02233 Eigenvalues --- 0.02294 0.02328 0.02376 0.02870 0.02912 Eigenvalues --- 0.03149 0.03300 0.03590 0.03629 0.03707 Eigenvalues --- 0.04041 0.04110 0.04343 0.04395 0.04441 Eigenvalues --- 0.04501 0.04615 0.04649 0.04692 0.04763 Eigenvalues --- 0.04839 0.04897 0.04912 0.04962 0.05033 Eigenvalues --- 0.05089 0.05221 0.05258 0.05327 0.05447 Eigenvalues --- 0.05538 0.05566 0.05668 0.05745 0.05826 Eigenvalues --- 0.05909 0.05997 0.06202 0.06230 0.06461 Eigenvalues --- 0.06507 0.06619 0.06655 0.06758 0.06800 Eigenvalues --- 0.06863 0.07023 0.07072 0.07141 0.07205 Eigenvalues --- 0.07388 0.07440 0.07627 0.07826 0.07982 Eigenvalues --- 0.08307 0.08384 0.08675 0.09066 0.09460 Eigenvalues --- 0.09545 0.09747 0.09811 0.10153 0.10242 Eigenvalues --- 0.10288 0.10696 0.10738 0.10773 0.10943 Eigenvalues --- 0.11657 0.11798 0.11840 0.12305 0.12663 Eigenvalues --- 0.13556 0.15017 0.15229 0.15598 0.15768 Eigenvalues --- 0.15830 0.15927 0.15967 0.15978 0.15988 Eigenvalues --- 0.16000 0.16002 0.16006 0.16010 0.16012 Eigenvalues --- 0.16017 0.16042 0.16057 0.16121 0.16192 Eigenvalues --- 0.16246 0.16455 0.16655 0.16847 0.16900 Eigenvalues --- 0.17109 0.17245 0.17845 0.18256 0.18629 Eigenvalues --- 0.18824 0.19429 0.19579 0.19741 0.20130 Eigenvalues --- 0.20409 0.20539 0.20887 0.21091 0.21746 Eigenvalues --- 0.22377 0.22956 0.23598 0.23870 0.24324 Eigenvalues --- 0.24645 0.25001 0.25013 0.25031 0.25137 Eigenvalues --- 0.25209 0.25374 0.25488 0.25697 0.25859 Eigenvalues --- 0.26168 0.26660 0.26803 0.27306 0.27530 Eigenvalues --- 0.27580 0.27644 0.27750 0.27896 0.28060 Eigenvalues --- 0.28629 0.28705 0.29326 0.29598 0.30251 Eigenvalues --- 0.30442 0.30514 0.30637 0.30688 0.30724 Eigenvalues --- 0.30761 0.30818 0.30830 0.30881 0.30902 Eigenvalues --- 0.31000 0.31062 0.31128 0.31139 0.31149 Eigenvalues --- 0.31186 0.31484 0.31531 0.31606 0.31691 Eigenvalues --- 0.31764 0.31795 0.31869 0.31913 0.31929 Eigenvalues --- 0.31943 0.31949 0.32420 0.32993 0.33451 Eigenvalues --- 0.33558 0.35154 0.36343 0.37537 0.37881 Eigenvalues --- 0.38158 0.38427 0.39029 0.39973 0.40367 Eigenvalues --- 0.40778 0.41150 0.41232 0.41449 0.41592 Eigenvalues --- 0.42274 0.42437 0.42804 0.42879 0.43108 Eigenvalues --- 0.43172 0.43720 0.44163 0.44220 0.44635 Eigenvalues --- 0.44817 0.45583 0.46479 0.46865 0.47872 Eigenvalues --- 0.50139 0.52103 0.52721 0.53040 0.53122 Eigenvalues --- 0.53271 0.53435 0.53554 0.53632 0.53911 Eigenvalues --- 0.54016 0.54059 0.54344 0.54391 0.54659 Eigenvalues --- 0.54956 0.77199 0.89535 0.89837 0.90320 Eigenvalues --- 0.91502 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.82147877D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.22D-04 SmlDif= 1.00D-05 RMS Error= 0.1173360430D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.78452 0.08783 0.16274 -0.06043 0.02534 Iteration 1 RMS(Cart)= 0.00637959 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00001311 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 ITry= 1 IFail=0 DXMaxC= 2.83D-02 DCOld= 1.00D+10 DXMaxT= 2.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53846 0.00001 0.00000 -0.00002 -0.00002 2.53844 R2 2.59051 0.00003 -0.00002 0.00015 0.00013 2.59064 R3 2.85367 0.00001 0.00001 -0.00002 -0.00001 2.85366 R4 2.89084 0.00002 0.00000 0.00003 0.00003 2.89087 R5 2.07016 0.00002 0.00002 0.00002 0.00004 2.07020 R6 2.77232 -0.00008 0.00006 -0.00036 -0.00029 2.77203 R7 2.60929 0.00003 0.00001 0.00015 0.00016 2.60945 R8 2.90730 0.00002 0.00001 0.00001 0.00002 2.90732 R9 2.06446 0.00001 0.00001 0.00001 0.00003 2.06449 R10 2.66991 0.00002 0.00001 -0.00001 0.00000 2.66991 R11 2.84489 0.00001 -0.00001 0.00003 0.00001 2.84490 R12 2.07784 0.00001 0.00001 0.00003 0.00003 2.07787 R13 2.70864 0.00000 0.00001 -0.00005 -0.00004 2.70861 R14 2.05027 0.00001 0.00001 0.00001 0.00001 2.05028 R15 2.71800 -0.00006 -0.00003 0.00010 0.00007 2.71807 R16 1.83544 0.00000 0.00000 -0.00002 -0.00001 1.83543 R17 1.83340 0.00000 0.00000 -0.00001 -0.00001 1.83339 R18 2.54177 0.00013 0.00004 0.00002 0.00007 2.54184 R19 2.28726 0.00004 0.00000 0.00006 0.00007 2.28733 R20 2.72324 0.00006 0.00003 -0.00001 0.00002 2.72326 R21 2.06169 0.00001 0.00001 -0.00001 0.00000 2.06169 R22 2.06310 0.00001 0.00002 0.00002 0.00003 2.06313 R23 2.06772 0.00001 -0.00001 0.00006 0.00005 2.06777 R24 2.89389 -0.00001 -0.00006 0.00001 -0.00005 2.89385 R25 2.08215 0.00001 0.00003 -0.00005 -0.00002 2.08213 R26 2.69604 0.00004 -0.00005 0.00023 0.00018 2.69622 R27 2.88576 -0.00003 0.00000 -0.00012 -0.00012 2.88564 R28 2.91398 0.00000 -0.00003 0.00014 0.00010 2.91408 R29 2.06475 0.00000 0.00000 0.00004 0.00004 2.06480 R30 2.65507 -0.00006 0.00014 -0.00045 -0.00031 2.65476 R31 2.70398 0.00008 -0.00011 0.00045 0.00033 2.70432 R32 2.91777 -0.00002 0.00003 -0.00014 -0.00011 2.91766 R33 2.06686 0.00002 0.00001 0.00004 0.00005 2.06691 R34 2.67442 -0.00002 -0.00005 0.00015 0.00010 2.67452 R35 2.90733 -0.00008 0.00003 -0.00007 -0.00004 2.90728 R36 2.07455 0.00003 0.00001 0.00002 0.00004 2.07459 R37 2.66659 0.00000 0.00000 -0.00001 0.00000 2.66658 R38 2.06835 0.00001 0.00001 0.00003 0.00004 2.06839 R39 2.71894 0.00003 0.00002 -0.00005 -0.00002 2.71892 R40 1.83723 0.00000 0.00000 0.00001 0.00001 1.83723 R41 1.84126 0.00000 0.00001 -0.00003 -0.00003 1.84123 R42 2.52354 0.00002 0.00001 0.00004 0.00005 2.52359 R43 2.29434 0.00001 0.00001 0.00001 0.00001 2.29436 R44 2.72433 -0.00001 -0.00001 0.00000 -0.00001 2.72432 R45 2.06510 0.00001 0.00001 0.00002 0.00003 2.06513 R46 2.06463 0.00001 0.00001 0.00002 0.00003 2.06466 R47 2.05893 0.00001 0.00001 0.00002 0.00003 2.05896 R48 2.90881 0.00012 0.00003 -0.00007 -0.00004 2.90877 R49 2.07077 0.00000 0.00001 0.00001 0.00002 2.07079 R50 2.70008 0.00005 -0.00004 0.00024 0.00020 2.70028 R51 2.87532 0.00001 0.00002 -0.00006 -0.00005 2.87527 R52 2.93423 -0.00012 -0.00001 -0.00014 -0.00015 2.93408 R53 2.06461 0.00002 0.00000 0.00006 0.00007 2.06467 R54 2.69573 0.00000 0.00000 0.00001 0.00001 2.69574 R55 2.66026 -0.00005 0.00003 -0.00013 -0.00011 2.66015 R56 2.89563 0.00002 0.00002 0.00014 0.00016 2.89579 R57 2.07526 0.00001 0.00001 0.00001 0.00002 2.07528 R58 2.67141 0.00003 -0.00003 0.00013 0.00010 2.67151 R59 2.95569 0.00007 0.00007 -0.00003 0.00004 2.95573 R60 2.07181 0.00003 0.00004 -0.00001 0.00003 2.07183 R61 2.68971 -0.00008 -0.00002 -0.00011 -0.00012 2.68958 R62 2.06226 0.00001 0.00002 0.00001 0.00002 2.06229 R63 2.69813 -0.00004 -0.00008 0.00020 0.00013 2.69826 R64 1.84057 -0.00007 0.00001 -0.00011 -0.00010 1.84047 R65 1.83814 -0.00001 0.00002 -0.00009 -0.00007 1.83807 R66 2.53058 0.00002 0.00002 -0.00006 -0.00004 2.53054 R67 2.29098 0.00014 0.00001 0.00010 0.00010 2.29108 R68 2.73786 0.00007 0.00001 0.00010 0.00011 2.73796 R69 2.06364 0.00000 0.00001 -0.00001 0.00000 2.06363 R70 2.06343 -0.00001 0.00002 -0.00007 -0.00004 2.06339 R71 2.05925 0.00001 0.00001 0.00002 0.00003 2.05928 R72 2.92573 0.00000 -0.00005 0.00002 -0.00003 2.92569 R73 2.07140 0.00000 0.00002 -0.00003 -0.00001 2.07139 R74 2.70378 0.00005 0.00004 -0.00006 -0.00002 2.70376 R75 2.92296 0.00003 0.00004 -0.00006 -0.00003 2.92293 R76 2.91637 -0.00018 0.00004 -0.00070 -0.00067 2.91570 R77 2.07133 0.00001 0.00000 0.00005 0.00005 2.07138 R78 2.75597 0.00002 0.00004 -0.00009 -0.00005 2.75591 R79 2.59395 0.00005 0.00001 0.00012 0.00013 2.59408 R80 2.90790 0.00003 0.00002 0.00011 0.00014 2.90803 R81 2.07729 0.00001 -0.00001 0.00013 0.00012 2.07741 R82 2.68902 -0.00005 -0.00010 0.00008 -0.00001 2.68901 R83 2.90258 -0.00014 -0.00001 -0.00026 -0.00027 2.90231 R84 2.07123 0.00002 -0.00001 0.00013 0.00012 2.07136 R85 2.67372 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0.00027 -0.00006 -1.17403 D158 0.88722 0.00000 -0.00037 0.00009 -0.00028 0.88694 D159 -1.16669 0.00001 -0.00034 0.00020 -0.00014 -1.16683 D160 0.92051 0.00001 -0.00036 0.00028 -0.00008 0.92043 D161 2.98170 0.00001 -0.00040 0.00010 -0.00030 2.98140 D162 1.09392 0.00001 0.00050 -0.00131 -0.00081 1.09311 D163 -3.06671 0.00000 0.00061 -0.00143 -0.00082 -3.06753 D164 -1.00270 0.00002 0.00067 -0.00155 -0.00089 -1.00359 D165 -2.44406 -0.00006 -0.00062 0.00345 0.00283 -2.44123 D166 -0.37072 0.00003 -0.00030 0.00272 0.00243 -0.36830 D167 1.74460 0.00002 -0.00042 0.00306 0.00264 1.74724 D168 1.75402 -0.00005 -0.00073 0.00394 0.00321 1.75723 D169 -2.45582 0.00005 -0.00041 0.00322 0.00281 -2.45302 D170 -0.34051 0.00003 -0.00053 0.00355 0.00302 -0.33748 D171 -0.35326 -0.00006 -0.00074 0.00409 0.00335 -0.34990 D172 1.72008 0.00004 -0.00042 0.00337 0.00295 1.72303 D173 -2.44778 0.00002 -0.00054 0.00370 0.00316 -2.44462 D174 2.22391 0.00001 0.00215 -0.00724 -0.00509 2.21883 D175 0.09448 -0.00003 0.00212 -0.00752 -0.00540 0.08908 D176 -2.00691 -0.00003 0.00218 -0.00769 -0.00551 -2.01242 D177 2.74497 0.00014 0.00010 0.00477 0.00487 2.74984 D178 -1.45581 0.00013 -0.00002 0.00456 0.00454 -1.45126 D179 0.66609 0.00005 -0.00009 0.00460 0.00451 0.67060 D180 -3.08952 -0.00002 0.00046 -0.00014 0.00031 -3.08921 D181 0.04211 -0.00008 -0.00059 -0.00293 -0.00352 0.03859 D182 -1.00876 0.00002 -0.00055 0.00177 0.00122 -1.00754 D183 1.10421 0.00001 -0.00062 0.00189 0.00127 1.10548 D184 -3.09690 0.00000 -0.00058 0.00181 0.00123 -3.09567 D185 -2.56906 -0.00009 0.00043 -0.00265 -0.00222 -2.57128 D186 1.59400 0.00002 0.00075 -0.00286 -0.00211 1.59189 D187 -0.49246 0.00001 0.00061 -0.00257 -0.00196 -0.49442 D188 1.69366 -0.00008 0.00055 -0.00288 -0.00234 1.69133 D189 -0.42646 0.00004 0.00087 -0.00309 -0.00223 -0.42869 D190 -2.51293 0.00002 0.00073 -0.00280 -0.00207 -2.51500 D191 -0.51081 -0.00009 0.00040 -0.00244 -0.00204 -0.51285 D192 -2.63093 0.00002 0.00072 -0.00265 -0.00193 -2.63286 D193 1.56578 0.00001 0.00058 -0.00236 -0.00178 1.56401 D194 -0.68622 -0.00002 -0.00084 0.00275 0.00192 -0.68430 D195 -2.73879 0.00001 -0.00076 0.00282 0.00206 -2.73673 D196 1.54706 -0.00003 -0.00075 0.00224 0.00149 1.54855 D197 2.45834 -0.00003 0.00034 -0.00379 -0.00345 2.45489 D198 -0.71449 0.00001 0.00019 -0.00227 -0.00208 -0.71657 D199 -1.75297 -0.00005 0.00031 -0.00390 -0.00359 -1.75656 D200 1.35738 -0.00001 0.00017 -0.00238 -0.00221 1.35516 D201 0.22448 -0.00001 0.00027 -0.00335 -0.00308 0.22140 D202 -2.94836 0.00003 0.00013 -0.00183 -0.00171 -2.95006 D203 1.60528 -0.00001 0.00093 -0.00228 -0.00136 1.60392 D204 -0.49059 -0.00001 0.00088 -0.00225 -0.00137 -0.49196 D205 -2.56385 0.00001 0.00096 -0.00249 -0.00153 -2.56538 D206 -0.45875 0.00002 0.00090 -0.00208 -0.00118 -0.45993 D207 -2.55462 0.00003 0.00085 -0.00205 -0.00119 -2.55582 D208 1.65530 0.00004 0.00093 -0.00228 -0.00135 1.65395 D209 -2.56296 -0.00002 0.00092 -0.00223 -0.00131 -2.56427 D210 1.62435 -0.00001 0.00088 -0.00220 -0.00132 1.62303 D211 -0.44891 0.00000 0.00095 -0.00243 -0.00148 -0.45039 D212 1.17475 0.00000 -0.00013 0.00018 0.00005 1.17480 D213 -0.91324 0.00004 -0.00017 0.00060 0.00044 -0.91281 D214 -2.95176 -0.00001 -0.00025 0.00045 0.00020 -2.95156 D215 0.56836 0.00001 0.00012 0.00018 0.00030 0.56866 D216 2.70214 -0.00003 0.00011 -0.00007 0.00004 2.70218 D217 -1.54572 -0.00001 0.00017 -0.00003 0.00014 -1.54558 D218 -0.60856 -0.00004 -0.00076 0.00138 0.00062 -0.60794 D219 1.42368 -0.00003 -0.00058 0.00076 0.00018 1.42386 D220 -2.85245 0.00002 -0.00054 0.00096 0.00043 -2.85202 D221 1.47839 -0.00004 -0.00076 0.00143 0.00067 1.47906 D222 -2.77257 -0.00002 -0.00057 0.00081 0.00024 -2.77233 D223 -0.76550 0.00002 -0.00053 0.00101 0.00048 -0.76502 D224 -2.69142 0.00003 -0.00070 0.00192 0.00121 -2.69020 D225 -0.65918 0.00005 -0.00052 0.00130 0.00078 -0.65840 D226 1.34788 0.00009 -0.00047 0.00150 0.00103 1.34891 D227 -2.98438 0.00001 0.00073 -0.00108 -0.00034 -2.98472 D228 -0.85889 -0.00001 0.00074 -0.00151 -0.00077 -0.85966 D229 1.24530 0.00004 0.00082 -0.00120 -0.00038 1.24493 D230 -1.01188 -0.00005 0.00006 0.00103 0.00109 -1.01078 D231 1.07370 0.00001 -0.00011 0.00122 0.00111 1.07481 D232 -3.12752 0.00002 0.00009 0.00100 0.00109 -3.12643 D233 -3.04063 -0.00004 -0.00007 0.00154 0.00147 -3.03916 D234 -0.95505 0.00002 -0.00024 0.00173 0.00149 -0.95356 D235 1.12691 0.00003 -0.00004 0.00151 0.00147 1.12838 D236 1.20092 -0.00003 -0.00013 0.00169 0.00155 1.20247 D237 -2.99669 0.00003 -0.00030 0.00187 0.00157 -2.99512 D238 -0.91473 0.00004 -0.00011 0.00166 0.00155 -0.91318 D239 1.09872 0.00004 0.00059 -0.00050 0.00010 1.09882 D240 -1.11061 0.00004 0.00077 -0.00081 -0.00004 -1.11065 D241 3.11719 0.00005 0.00065 -0.00044 0.00021 3.11739 D242 -0.01435 0.00002 -0.00059 0.00193 0.00135 -0.01300 D243 -3.12504 -0.00002 -0.00045 0.00044 -0.00001 -3.12505 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.028323 0.001800 NO RMS Displacement 0.006383 0.001200 NO Predicted change in Energy=-3.413952D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:41:39 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 -7.361181 0.811957 0.838740 2 6 0 -5.549048 -0.035252 -0.498473 3 6 0 -6.364263 0.366446 -1.729043 4 6 0 -7.837966 0.007058 -1.472166 5 6 0 -8.256788 0.493096 -0.110273 6 1 0 -6.001753 -0.211361 -2.582411 7 1 0 -8.439274 0.507715 -2.244700 8 1 0 -9.308268 0.618926 0.125741 9 1 0 -5.707902 -1.094252 -0.267374 10 8 0 -6.003858 0.742267 0.659280 11 8 0 -4.215687 0.270086 -0.687401 12 8 0 -6.204957 1.730030 -2.062844 13 1 0 -6.446868 2.260898 -1.286302 14 8 0 -7.937890 -1.416655 -1.604446 15 1 0 -8.792504 -1.694744 -1.238977 16 6 0 -7.814112 1.357180 2.172141 17 8 0 -7.104676 1.083221 3.281599 18 8 0 -8.805080 2.048397 2.244753 19 6 0 -6.175385 -0.014107 3.376582 20 1 0 -5.173102 0.304394 3.086287 21 1 0 -6.189695 -0.304727 4.428853 22 1 0 -6.497104 -0.862642 2.765195 23 6 0 -2.244570 -1.119928 -0.771511 24 6 0 -0.863967 0.814788 -0.956660 25 6 0 -1.725085 1.609344 0.045898 26 6 0 -2.510573 0.659443 0.975687 27 6 0 -3.245655 -0.399978 0.136541 28 1 0 -1.513811 -1.646410 -0.136846 29 1 0 -2.444208 2.197644 -0.531234 30 1 0 -1.796880 0.140742 1.628994 31 1 0 -3.740653 -1.124845 0.790429 32 1 0 -0.477345 1.468587 -1.742114 33 8 0 -1.567817 -0.199814 -1.626550 34 8 0 0.233358 0.293387 -0.200379 35 8 0 -0.928566 2.536819 0.758920 36 1 0 -0.196124 2.030525 1.149319 37 8 0 -3.384167 1.351336 1.841311 38 1 0 -4.174210 1.599558 1.327937 39 6 0 -2.924506 -2.190123 -1.622474 40 8 0 -2.220409 -2.490074 -2.716841 41 8 0 -3.953792 -2.741614 -1.290029 42 6 0 -2.778913 -3.527374 -3.547766 43 1 0 -2.852678 -4.463707 -2.989112 44 1 0 -3.772618 -3.238152 -3.897925 45 1 0 -2.088400 -3.628647 -4.384466 46 6 0 2.599600 0.562563 -0.625642 47 6 0 3.711228 -1.154958 0.566962 48 6 0 3.005775 -2.104363 -0.438864 49 6 0 1.520432 -1.744248 -0.549663 50 6 0 1.332203 -0.245796 -0.956644 51 1 0 3.341913 0.377270 -1.410147 52 1 0 3.081970 -3.122269 -0.033790 53 1 0 1.064253 -2.378885 -1.318530 54 1 0 1.117095 -0.167900 -2.023710 55 1 0 3.644358 -1.551144 1.582980 56 8 0 3.104893 0.134199 0.640460 57 8 0 5.054770 -1.032916 0.164971 58 8 0 3.566006 -2.033847 -1.734906 59 1 0 4.489945 -2.331268 -1.654779 60 8 0 0.920282 -2.024821 0.710014 61 1 0 0.459505 -1.210501 0.975799 62 6 0 2.285171 2.051146 -0.642994 63 8 0 2.471322 2.660628 0.534750 64 8 0 1.889400 2.595566 -1.651386 65 6 0 2.113040 4.064286 0.559088 66 1 0 2.679408 4.612193 -0.196923 67 1 0 1.042421 4.168371 0.371510 68 1 0 2.369501 4.405851 1.561616 69 6 0 7.402214 -1.436618 0.577931 70 6 0 7.493135 0.779954 -0.382013 71 6 0 6.587671 1.415102 0.693783 72 6 0 6.213155 0.398693 1.786831 73 6 0 6.047104 -1.007218 1.191317 74 1 0 7.970090 -1.969224 1.349521 75 1 0 5.670481 1.773369 0.205006 76 1 0 7.057753 0.356741 2.484228 77 1 0 5.765681 -1.713384 1.981204 78 1 0 6.882338 0.381538 -1.200358 79 8 0 8.231373 -0.330958 0.207658 80 8 0 8.399848 1.662272 -0.914716 81 1 0 8.637502 2.284128 -0.201388 82 8 0 7.300357 2.510668 1.256485 83 1 0 6.793836 2.817749 2.025879 84 8 0 5.107809 0.847581 2.547245 85 1 0 4.335914 0.918844 1.948672 86 6 0 7.250917 -2.410219 -0.614395 87 8 0 8.115372 -2.167614 -1.608455 88 8 0 6.456956 -3.322644 -0.642313 89 1 0 8.650880 -1.390046 -1.332784 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1287960 0.0229167 0.0212434 Leave Link 202 at Sat Mar 29 19:41:39 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7753.9317526891 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 19:41:39 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= 1.02D-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= 712 712 712 712 712 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:41:41 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 19:41:41 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_Geom9-213031/Gau-37574.chk" B after Tr= 0.000317 0.000022 0.000134 Rot= 1.000000 -0.000042 0.000010 -0.000011 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= -2856.87463337641 Leave Link 401 at Sat Mar 29 19:41:47 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= -2856.97575548712 DIIS: error= 2.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97575548712 IErMin= 1 ErrMin= 2.13D-04 ErrMax= 2.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-05 BMatP= 7.60D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.390 Goal= None Shift= 0.000 RMSDP=2.85D-05 MaxDP=1.79D-03 OVMax= 2.35D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.85D-05 CP: 1.00D+00 E= -2856.97586323387 Delta-E= -0.000107746750 Rises=F Damp=F DIIS: error= 3.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97586323387 IErMin= 2 ErrMin= 3.67D-05 ErrMax= 3.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 7.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-01 0.105D+01 Coeff: -0.458D-01 0.105D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.59D-06 MaxDP=4.22D-04 DE=-1.08D-04 OVMax= 6.05D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.97585108076 Delta-E= 0.000012153117 Rises=F Damp=F DIIS: error= 7.39D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97585108076 IErMin= 1 ErrMin= 7.39D-05 ErrMax= 7.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 1.00D-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=3.59D-06 MaxDP=4.22D-04 DE= 1.22D-05 OVMax= 1.43D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.00D+00 E= -2856.97584861492 Delta-E= 0.000002465837 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97585108076 IErMin= 1 ErrMin= 7.39D-05 ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-05 BMatP= 1.00D-05 IDIUse=3 WtCom= 4.42D-01 WtEn= 5.58D-01 Coeff-Com: 0.562D+00 0.438D+00 Coeff-En: 0.576D+00 0.424D+00 Coeff: 0.570D+00 0.430D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.12D-06 MaxDP=7.97D-04 DE= 2.47D-06 OVMax= 1.34D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.00D-06 CP: 1.00D+00 9.55D-01 E= -2856.97585813437 Delta-E= -0.000009519446 Rises=F Damp=F DIIS: error= 6.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97585813437 IErMin= 3 ErrMin= 6.62D-05 ErrMax= 6.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-06 BMatP= 1.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-01 0.276D+00 0.703D+00 Coeff: 0.213D-01 0.276D+00 0.703D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=2.47D-04 DE=-9.52D-06 OVMax= 4.27D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.05D-07 CP: 1.00D+00 9.74D-01 7.49D-01 E= -2856.97585964519 Delta-E= -0.000001510825 Rises=F Damp=F DIIS: error= 7.32D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97585964519 IErMin= 4 ErrMin= 7.32D-06 ErrMax= 7.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 2.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-02 0.159D+00 0.439D+00 0.407D+00 Coeff: -0.462D-02 0.159D+00 0.439D+00 0.407D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.22D-07 MaxDP=6.43D-05 DE=-1.51D-06 OVMax= 4.26D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.39D-07 CP: 1.00D+00 9.76D-01 7.49D-01 4.45D-01 E= -2856.97585979386 Delta-E= -0.000000148671 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97585979386 IErMin= 5 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-09 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-02 0.803D-01 0.223D+00 0.220D+00 0.479D+00 Coeff: -0.294D-02 0.803D-01 0.223D+00 0.220D+00 0.479D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.65D-08 MaxDP=6.34D-06 DE=-1.49D-07 OVMax= 1.06D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.55D-08 CP: 1.00D+00 9.76D-01 7.49D-01 4.41D-01 7.41D-01 E= -2856.97585979570 Delta-E= -0.000000001841 Rises=F Damp=F DIIS: error= 4.38D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97585979570 IErMin= 6 ErrMin= 4.38D-07 ErrMax= 4.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-10 BMatP= 2.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-02 0.255D-01 0.711D-01 0.733D-01 0.284D+00 0.547D+00 Coeff: -0.109D-02 0.255D-01 0.711D-01 0.733D-01 0.284D+00 0.547D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=3.17D-06 DE=-1.84D-09 OVMax= 5.01D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.84D-08 CP: 1.00D+00 9.76D-01 7.49D-01 4.42D-01 7.98D-01 CP: 7.57D-01 E= -2856.97585979578 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97585979578 IErMin= 7 ErrMin= 1.97D-07 ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-11 BMatP= 3.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-03 0.354D-02 0.989D-02 0.120D-01 0.109D+00 0.364D+00 Coeff-Com: 0.501D+00 Coeff: -0.225D-03 0.354D-02 0.989D-02 0.120D-01 0.109D+00 0.364D+00 Coeff: 0.501D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=9.66D-09 MaxDP=1.11D-06 DE=-8.19D-11 OVMax= 1.76D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.33D-09 CP: 1.00D+00 9.76D-01 7.49D-01 4.44D-01 8.09D-01 CP: 8.01D-01 6.09D-01 E= -2856.97585979585 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 3.41D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.97585979585 IErMin= 8 ErrMin= 3.41D-08 ErrMax= 3.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-12 BMatP= 6.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-04-0.129D-02-0.357D-02-0.285D-02 0.196D-01 0.113D+00 Coeff-Com: 0.243D+00 0.633D+00 Coeff: 0.161D-04-0.129D-02-0.357D-02-0.285D-02 0.196D-01 0.113D+00 Coeff: 0.243D+00 0.633D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.78D-09 MaxDP=1.87D-07 DE=-6.91D-11 OVMax= 2.78D-07 SCF Done: E(RB3LYP) = -2856.97585980 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0086 KE= 2.832510468741D+03 PE=-2.219938781435D+04 EE= 8.755969733126D+03 Leave Link 502 at Sat Mar 29 19:44:41 2014, MaxMem= 1048576000 cpu: 1384.3 (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 19:44:41 2014, MaxMem= 1048576000 cpu: 4.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 19:44:41 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 19:45:36 2014, MaxMem= 1048576000 cpu: 434.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.61830018D-01-8.80393146D-01 5.22560698D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037107 -0.000013240 0.000023495 2 6 -0.000028545 0.000007027 0.000004848 3 6 0.000002963 -0.000019172 -0.000018980 4 6 -0.000011234 0.000021234 -0.000018617 5 6 0.000010357 -0.000000911 -0.000003370 6 1 0.000006701 -0.000001133 0.000000800 7 1 0.000007983 -0.000003937 0.000001505 8 1 -0.000003227 -0.000002379 0.000004747 9 1 -0.000007816 -0.000000867 0.000010999 10 8 0.000076110 -0.000003788 -0.000013867 11 8 0.000065147 0.000010763 0.000086886 12 8 -0.000039410 0.000004955 -0.000003007 13 1 0.000034128 0.000009814 0.000007086 14 8 -0.000017021 -0.000012646 0.000007957 15 1 0.000000688 0.000001835 -0.000000363 16 6 -0.000036309 0.000022190 -0.000021228 17 8 0.000040876 0.000052519 0.000022126 18 8 -0.000019770 -0.000013867 -0.000022649 19 6 -0.000006412 -0.000019816 -0.000020033 20 1 0.000013715 -0.000037218 0.000041035 21 1 0.000013908 -0.000014129 -0.000006689 22 1 -0.000002626 -0.000000463 0.000003928 23 6 -0.000070199 0.000003752 -0.000012267 24 6 0.000002244 0.000146897 -0.000061821 25 6 0.000005943 -0.000025976 0.000027759 26 6 0.000013301 0.000000233 0.000001363 27 6 0.000022219 0.000012808 -0.000033139 28 1 0.000005447 -0.000015619 -0.000018523 29 1 0.000010155 0.000003349 -0.000002590 30 1 0.000005768 -0.000010949 0.000008323 31 1 -0.000014079 0.000014540 0.000002718 32 1 -0.000038505 -0.000019369 -0.000008073 33 8 0.000023497 0.000027374 0.000004729 34 8 -0.000055122 -0.000095213 -0.000042979 35 8 -0.000022686 -0.000022925 -0.000054946 36 1 0.000018484 0.000022428 -0.000014472 37 8 -0.000070073 -0.000016509 -0.000009037 38 1 0.000006170 0.000042511 -0.000040026 39 6 0.000125479 -0.000200875 0.000126635 40 8 -0.000002291 0.000053105 -0.000056038 41 8 -0.000063908 0.000103466 -0.000020469 42 6 -0.000001570 0.000014523 0.000003136 43 1 0.000000819 0.000000492 0.000002459 44 1 0.000000216 -0.000006913 -0.000001888 45 1 -0.000001747 0.000002263 -0.000002583 46 6 -0.000022956 0.000135645 -0.000102930 47 6 -0.000040362 -0.000038973 -0.000072383 48 6 -0.000006513 0.000013461 0.000113358 49 6 -0.000058701 -0.000030953 0.000154335 50 6 0.000042420 0.000150929 0.000015853 51 1 0.000005364 -0.000011532 0.000034897 52 1 0.000008191 -0.000004805 -0.000011416 53 1 0.000016068 -0.000018181 -0.000006633 54 1 -0.000042704 0.000007939 0.000015741 55 1 -0.000021779 -0.000033323 -0.000014429 56 8 0.000028632 -0.000048011 0.000021885 57 8 -0.000002715 -0.000065072 -0.000050807 58 8 0.000110856 -0.000070094 -0.000011119 59 1 -0.000028493 0.000016824 -0.000020169 60 8 0.000047095 -0.000111951 -0.000034864 61 1 -0.000001423 0.000033285 -0.000023385 62 6 -0.000163176 -0.000112982 0.000204469 63 8 0.000084063 -0.000008021 -0.000044520 64 8 0.000057791 0.000070034 -0.000097336 65 6 0.000029472 0.000063507 0.000002407 66 1 -0.000012370 -0.000004028 -0.000005195 67 1 -0.000006752 -0.000029874 0.000031573 68 1 -0.000010819 -0.000005006 -0.000002705 69 6 -0.000000018 -0.000023611 -0.000019918 70 6 0.000052399 0.000042963 -0.000003647 71 6 -0.000024971 0.000092779 0.000035329 72 6 -0.000041071 -0.000035697 0.000060300 73 6 0.000075031 -0.000046785 0.000034391 74 1 -0.000030913 0.000010225 0.000026539 75 1 0.000040641 -0.000009931 0.000014602 76 1 -0.000006643 0.000007015 -0.000012819 77 1 -0.000001279 -0.000013974 -0.000016924 78 1 0.000011053 0.000006899 0.000010262 79 8 -0.000001884 0.000024751 0.000018969 80 8 -0.000030009 -0.000021001 -0.000043155 81 1 -0.000018031 0.000015377 0.000033864 82 8 -0.000040452 0.000021152 0.000020482 83 1 0.000054950 -0.000048660 -0.000064342 84 8 -0.000043324 -0.000007655 -0.000038721 85 1 0.000052755 0.000075058 -0.000020500 86 6 -0.000042527 -0.000008329 -0.000043541 87 8 -0.000020933 -0.000038921 -0.000031807 88 8 0.000018385 0.000047630 0.000042741 89 1 0.000022991 -0.000008265 0.000016386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204469 RMS 0.000045390 Leave Link 716 at Sat Mar 29 19:45:36 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 0.000207382 RMS 0.000035175 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 = .35175D-04 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 26 27 28 29 30 31 DE= -9.38D-07 DEPred=-3.41D-06 R= 2.75D-01 Trust test= 2.75D-01 RLast= 2.51D-02 DXMaxT set to 2.87D-01 ITU= 0 1 -1 1 1 -1 1 -1 1 1 1 1 0 1 0 1 1 0 0 0 ITU= -1 1 1 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00126 0.00162 0.00363 0.00457 0.00512 Eigenvalues --- 0.00536 0.00550 0.00574 0.00604 0.00644 Eigenvalues --- 0.00656 0.00742 0.00870 0.01018 0.01121 Eigenvalues --- 0.01211 0.01277 0.01298 0.01392 0.01415 Eigenvalues --- 0.01434 0.01470 0.01509 0.01515 0.01551 Eigenvalues --- 0.01571 0.01616 0.01707 0.01804 0.01823 Eigenvalues --- 0.01880 0.01934 0.02075 0.02223 0.02240 Eigenvalues --- 0.02313 0.02325 0.02791 0.02902 0.02980 Eigenvalues --- 0.03297 0.03400 0.03625 0.03641 0.03795 Eigenvalues --- 0.03995 0.04098 0.04352 0.04401 0.04445 Eigenvalues --- 0.04484 0.04620 0.04658 0.04734 0.04755 Eigenvalues --- 0.04888 0.04904 0.04940 0.04974 0.05081 Eigenvalues --- 0.05131 0.05245 0.05248 0.05374 0.05462 Eigenvalues --- 0.05557 0.05668 0.05696 0.05751 0.05832 Eigenvalues --- 0.05917 0.06104 0.06207 0.06235 0.06463 Eigenvalues --- 0.06511 0.06623 0.06665 0.06759 0.06809 Eigenvalues --- 0.06894 0.07057 0.07112 0.07150 0.07216 Eigenvalues --- 0.07384 0.07443 0.07651 0.07926 0.08032 Eigenvalues --- 0.08316 0.08413 0.08683 0.09117 0.09464 Eigenvalues --- 0.09633 0.09748 0.09828 0.10175 0.10242 Eigenvalues --- 0.10292 0.10696 0.10746 0.10782 0.10936 Eigenvalues --- 0.11687 0.11823 0.12012 0.12363 0.12632 Eigenvalues --- 0.13576 0.14996 0.15226 0.15580 0.15761 Eigenvalues --- 0.15845 0.15936 0.15955 0.15987 0.15998 Eigenvalues --- 0.16000 0.16001 0.16006 0.16011 0.16013 Eigenvalues --- 0.16036 0.16049 0.16077 0.16119 0.16198 Eigenvalues --- 0.16244 0.16453 0.16804 0.16843 0.16921 Eigenvalues --- 0.17136 0.17255 0.17889 0.18415 0.18677 Eigenvalues --- 0.18833 0.19446 0.19579 0.19858 0.20129 Eigenvalues --- 0.20442 0.20673 0.20900 0.21229 0.21757 Eigenvalues --- 0.22303 0.23132 0.23584 0.23898 0.24238 Eigenvalues --- 0.24714 0.24971 0.25008 0.25033 0.25160 Eigenvalues --- 0.25248 0.25367 0.25613 0.25858 0.25952 Eigenvalues --- 0.26236 0.26667 0.26874 0.27414 0.27539 Eigenvalues --- 0.27658 0.27704 0.27774 0.28050 0.28292 Eigenvalues --- 0.28650 0.28977 0.29573 0.29713 0.30276 Eigenvalues --- 0.30491 0.30514 0.30642 0.30690 0.30739 Eigenvalues --- 0.30763 0.30826 0.30841 0.30882 0.30929 Eigenvalues --- 0.31013 0.31065 0.31135 0.31147 0.31169 Eigenvalues --- 0.31186 0.31489 0.31530 0.31619 0.31691 Eigenvalues --- 0.31760 0.31791 0.31873 0.31914 0.31931 Eigenvalues --- 0.31944 0.31950 0.32422 0.33135 0.33485 Eigenvalues --- 0.33600 0.34987 0.36277 0.37447 0.37823 Eigenvalues --- 0.38165 0.38257 0.39010 0.39945 0.40371 Eigenvalues --- 0.40779 0.41044 0.41239 0.41367 0.41558 Eigenvalues --- 0.42268 0.42450 0.42776 0.42881 0.43166 Eigenvalues --- 0.43357 0.43994 0.44132 0.44203 0.44649 Eigenvalues --- 0.44794 0.45674 0.46563 0.46893 0.47556 Eigenvalues --- 0.49880 0.52112 0.52738 0.53050 0.53145 Eigenvalues --- 0.53264 0.53348 0.53538 0.53648 0.53934 Eigenvalues --- 0.54016 0.54075 0.54378 0.54391 0.54457 Eigenvalues --- 0.54791 0.77419 0.89533 0.89848 0.90338 Eigenvalues --- 0.91445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.54561531D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.72D-05 SmlDif= 1.00D-05 RMS Error= 0.1049613426D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.62375 0.54541 -0.07226 -0.09841 0.00152 Iteration 1 RMS(Cart)= 0.00333314 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 ITry= 1 IFail=0 DXMaxC= 1.44D-02 DCOld= 1.00D+10 DXMaxT= 2.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53844 0.00001 0.00000 -0.00003 -0.00003 2.53841 R2 2.59064 0.00003 -0.00003 0.00011 0.00008 2.59072 R3 2.85366 -0.00001 -0.00001 -0.00005 -0.00006 2.85360 R4 2.89087 0.00001 -0.00001 0.00005 0.00004 2.89091 R5 2.07020 0.00000 -0.00002 0.00001 -0.00002 2.07018 R6 2.77203 -0.00003 0.00005 -0.00032 -0.00027 2.77175 R7 2.60945 0.00001 -0.00006 0.00016 0.00010 2.60955 R8 2.90732 0.00001 -0.00002 0.00007 0.00004 2.90737 R9 2.06449 0.00000 -0.00001 -0.00001 -0.00002 2.06447 R10 2.66991 0.00001 -0.00001 0.00003 0.00002 2.66993 R11 2.84490 0.00001 0.00001 0.00002 0.00003 2.84493 R12 2.07787 -0.00001 -0.00001 -0.00001 -0.00003 2.07785 R13 2.70861 0.00001 0.00000 0.00000 0.00000 2.70861 R14 2.05028 0.00000 -0.00001 0.00000 -0.00001 2.05028 R15 2.71807 -0.00011 0.00000 -0.00006 -0.00006 2.71801 R16 1.83543 0.00000 0.00000 -0.00001 0.00000 1.83542 R17 1.83339 0.00000 0.00000 0.00000 0.00000 1.83339 R18 2.54184 0.00007 -0.00006 0.00009 0.00003 2.54187 R19 2.28733 0.00001 -0.00002 0.00004 0.00002 2.28734 R20 2.72326 0.00007 -0.00003 0.00009 0.00006 2.72332 R21 2.06169 -0.00001 -0.00001 0.00000 -0.00001 2.06168 R22 2.06313 0.00000 -0.00002 0.00001 -0.00002 2.06311 R23 2.06777 0.00000 -0.00001 0.00001 0.00000 2.06777 R24 2.89385 0.00001 0.00005 0.00000 0.00005 2.89390 R25 2.08213 0.00000 -0.00001 -0.00003 -0.00005 2.08208 R26 2.69622 0.00005 -0.00004 0.00019 0.00015 2.69637 R27 2.88564 -0.00003 0.00004 -0.00012 -0.00008 2.88556 R28 2.91408 -0.00005 0.00000 -0.00006 -0.00005 2.91403 R29 2.06480 -0.00002 -0.00001 -0.00003 -0.00004 2.06475 R30 2.65476 -0.00001 0.00000 -0.00032 -0.00032 2.65444 R31 2.70432 0.00006 -0.00002 0.00039 0.00037 2.70468 R32 2.91766 -0.00001 0.00002 -0.00008 -0.00006 2.91760 R33 2.06691 0.00000 -0.00003 0.00002 -0.00001 2.06690 R34 2.67452 -0.00004 0.00000 0.00001 0.00001 2.67452 R35 2.90728 -0.00006 0.00002 -0.00007 -0.00005 2.90723 R36 2.07459 0.00001 -0.00003 0.00002 -0.00001 2.07458 R37 2.66658 0.00002 0.00001 0.00001 0.00002 2.66660 R38 2.06839 0.00000 -0.00002 0.00001 -0.00001 2.06838 R39 2.71892 -0.00003 0.00000 -0.00001 -0.00001 2.71891 R40 1.83723 0.00000 0.00000 0.00000 0.00000 1.83724 R41 1.84123 0.00003 0.00000 0.00000 0.00001 1.84124 R42 2.52359 0.00003 -0.00002 0.00005 0.00003 2.52363 R43 2.29436 0.00000 -0.00001 -0.00001 -0.00001 2.29434 R44 2.72432 -0.00001 0.00001 -0.00001 0.00000 2.72432 R45 2.06513 0.00000 -0.00001 0.00001 -0.00001 2.06513 R46 2.06466 0.00000 -0.00001 0.00000 -0.00001 2.06465 R47 2.05896 0.00000 -0.00001 0.00000 -0.00001 2.05895 R48 2.90877 0.00003 0.00000 0.00001 0.00001 2.90877 R49 2.07079 -0.00002 -0.00002 -0.00004 -0.00005 2.07074 R50 2.70028 0.00002 -0.00004 0.00016 0.00013 2.70041 R51 2.87527 -0.00002 0.00001 -0.00001 0.00000 2.87527 R52 2.93408 -0.00010 0.00008 -0.00042 -0.00034 2.93374 R53 2.06467 0.00000 -0.00002 0.00003 0.00000 2.06468 R54 2.69574 0.00003 0.00000 0.00002 0.00002 2.69576 R55 2.66015 0.00004 0.00002 -0.00003 -0.00001 2.66014 R56 2.89579 0.00004 -0.00006 0.00021 0.00015 2.89594 R57 2.07528 0.00000 -0.00001 -0.00002 -0.00003 2.07525 R58 2.67151 0.00006 -0.00001 0.00019 0.00019 2.67170 R59 2.95573 0.00021 -0.00005 0.00051 0.00046 2.95618 R60 2.07183 0.00001 -0.00004 0.00001 -0.00002 2.07181 R61 2.68958 -0.00006 0.00006 -0.00015 -0.00010 2.68948 R62 2.06229 -0.00001 -0.00002 -0.00002 -0.00003 2.06225 R63 2.69826 0.00003 0.00002 0.00018 0.00020 2.69845 R64 1.84047 -0.00003 0.00004 -0.00014 -0.00010 1.84036 R65 1.83807 0.00002 0.00000 0.00000 0.00000 1.83807 R66 2.53054 0.00000 0.00000 0.00001 0.00000 2.53054 R67 2.29108 0.00009 -0.00004 0.00008 0.00004 2.29112 R68 2.73796 0.00003 -0.00004 0.00009 0.00005 2.73801 R69 2.06363 -0.00001 0.00000 -0.00003 -0.00003 2.06360 R70 2.06339 0.00000 -0.00001 -0.00002 -0.00002 2.06337 R71 2.05928 -0.00001 -0.00001 -0.00001 -0.00002 2.05926 R72 2.92569 -0.00005 0.00003 -0.00015 -0.00011 2.92558 R73 2.07139 0.00000 -0.00001 -0.00003 -0.00004 2.07135 R74 2.70376 0.00006 -0.00002 0.00008 0.00006 2.70381 R75 2.92293 0.00002 -0.00001 0.00004 0.00003 2.92296 R76 2.91570 -0.00001 0.00019 -0.00068 -0.00049 2.91521 R77 2.07138 -0.00002 -0.00001 -0.00001 -0.00002 2.07136 R78 2.75591 0.00003 -0.00003 -0.00002 -0.00004 2.75587 R79 2.59408 -0.00003 -0.00006 0.00007 0.00001 2.59410 R80 2.90803 0.00004 -0.00004 0.00024 0.00020 2.90824 R81 2.07741 -0.00004 -0.00002 0.00000 -0.00002 2.07738 R82 2.68901 -0.00003 0.00011 -0.00010 0.00000 2.68901 R83 2.90231 0.00010 0.00012 -0.00001 0.00010 2.90241 R84 2.07136 -0.00001 -0.00004 0.00005 0.00002 2.07137 R85 2.67349 -0.00002 0.00005 -0.00016 -0.00011 2.67338 R86 2.07163 0.00000 -0.00001 0.00000 -0.00002 2.07162 R87 1.84384 0.00003 0.00001 -0.00001 -0.00001 1.84383 R88 1.83491 -0.00009 0.00007 -0.00023 -0.00015 1.83476 R89 1.85076 -0.00002 0.00001 -0.00005 -0.00003 1.85073 R90 2.53131 0.00001 0.00000 -0.00001 -0.00001 2.53131 R91 2.28624 -0.00005 -0.00001 -0.00006 -0.00007 2.28616 R92 1.85864 0.00001 -0.00002 0.00007 0.00005 1.85869 A1 2.15985 0.00000 0.00003 -0.00003 0.00000 2.15985 A2 2.10546 0.00000 0.00006 0.00001 0.00008 2.10554 A3 2.01630 0.00000 -0.00008 0.00000 -0.00008 2.01621 A4 1.92437 0.00001 0.00001 0.00001 0.00003 1.92440 A5 1.90761 0.00003 0.00002 0.00010 0.00012 1.90772 A6 1.92457 0.00002 0.00003 0.00001 0.00003 1.92461 A7 1.87646 -0.00002 -0.00007 0.00017 0.00010 1.87656 A8 1.96344 0.00001 0.00000 -0.00002 -0.00002 1.96342 A9 1.86520 -0.00004 0.00001 -0.00026 -0.00025 1.86494 A10 1.89105 0.00000 0.00001 0.00006 0.00007 1.89112 A11 1.88877 0.00001 -0.00001 -0.00004 -0.00004 1.88872 A12 1.96426 -0.00001 0.00002 -0.00005 -0.00004 1.96422 A13 1.90152 0.00000 -0.00003 0.00004 0.00002 1.90153 A14 1.95293 0.00000 0.00000 -0.00006 -0.00006 1.95287 A15 1.86344 0.00000 0.00000 0.00005 0.00006 1.86350 A16 1.91996 -0.00001 0.00000 0.00004 0.00004 1.92001 A17 1.87566 -0.00001 0.00001 -0.00002 -0.00002 1.87564 A18 1.85813 0.00002 -0.00005 0.00010 0.00005 1.85819 A19 1.91393 0.00001 -0.00001 0.00001 -0.00001 1.91393 A20 1.96576 -0.00002 0.00005 -0.00014 -0.00009 1.96568 A21 1.92762 0.00000 0.00001 0.00001 0.00002 1.92764 A22 2.12971 0.00001 -0.00002 0.00001 0.00000 2.12971 A23 2.05436 -0.00001 0.00000 -0.00003 -0.00003 2.05434 A24 2.09884 0.00000 0.00001 0.00002 0.00003 2.09888 A25 2.02332 -0.00001 0.00001 0.00001 0.00002 2.02334 A26 2.05989 -0.00010 -0.00005 -0.00009 -0.00014 2.05975 A27 1.88655 0.00002 -0.00004 0.00010 0.00006 1.88661 A28 1.88741 0.00000 -0.00001 0.00003 0.00002 1.88744 A29 2.09045 0.00000 -0.00016 0.00008 -0.00008 2.09037 A30 2.09985 -0.00003 0.00008 -0.00008 0.00000 2.09985 A31 2.09283 0.00003 0.00008 0.00000 0.00008 2.09291 A32 2.15265 -0.00001 -0.00013 0.00004 -0.00009 2.15256 A33 1.93113 0.00007 0.00005 0.00008 0.00013 1.93125 A34 1.83151 0.00001 0.00000 0.00002 0.00002 1.83153 A35 1.94342 -0.00001 -0.00002 0.00000 -0.00003 1.94340 A36 1.92432 -0.00004 0.00002 -0.00008 -0.00007 1.92426 A37 1.92605 -0.00001 -0.00005 0.00003 -0.00002 1.92603 A38 1.90525 -0.00002 0.00002 -0.00005 -0.00003 1.90522 A39 1.89300 0.00001 -0.00009 0.00025 0.00016 1.89316 A40 1.94147 -0.00002 0.00014 -0.00012 0.00002 1.94149 A41 1.94857 0.00001 0.00003 0.00003 0.00006 1.94863 A42 1.91639 0.00001 -0.00002 -0.00015 -0.00017 1.91623 A43 1.85608 -0.00001 -0.00009 0.00009 0.00000 1.85608 A44 1.90626 0.00001 0.00002 -0.00009 -0.00007 1.90619 A45 1.93546 -0.00003 -0.00008 0.00009 0.00001 1.93547 A46 1.98490 0.00002 0.00000 0.00000 -0.00001 1.98489 A47 1.84662 0.00001 0.00003 -0.00017 -0.00014 1.84648 A48 1.84071 0.00000 0.00000 0.00023 0.00023 1.84094 A49 1.90349 0.00007 0.00000 0.00006 0.00006 1.90354 A50 1.95308 -0.00007 0.00005 -0.00019 -0.00014 1.95294 A51 1.93758 -0.00001 0.00002 -0.00010 -0.00008 1.93750 A52 1.87678 -0.00001 0.00003 -0.00012 -0.00009 1.87669 A53 1.92935 -0.00001 0.00002 -0.00009 -0.00007 1.92929 A54 1.89040 0.00002 -0.00010 0.00019 0.00009 1.89049 A55 1.96720 0.00003 0.00010 0.00009 0.00019 1.96739 A56 1.85811 -0.00002 -0.00008 0.00002 -0.00005 1.85806 A57 1.91588 0.00002 0.00004 -0.00009 -0.00005 1.91583 A58 1.89476 0.00000 0.00000 0.00015 0.00014 1.89490 A59 1.96353 -0.00001 -0.00009 0.00012 0.00003 1.96356 A60 1.88583 -0.00001 -0.00003 0.00020 0.00016 1.88599 A61 1.95675 -0.00003 0.00003 -0.00037 -0.00034 1.95641 A62 1.84324 0.00003 0.00006 0.00002 0.00008 1.84332 A63 1.89675 0.00006 0.00008 0.00014 0.00022 1.89698 A64 1.89008 -0.00007 0.00000 -0.00035 -0.00036 1.88972 A65 1.92382 -0.00002 -0.00007 -0.00004 -0.00011 1.92371 A66 1.91222 0.00002 0.00007 0.00030 0.00037 1.91259 A67 1.91616 0.00000 -0.00004 0.00007 0.00003 1.91619 A68 1.92439 0.00001 -0.00004 -0.00012 -0.00016 1.92423 A69 2.00163 -0.00001 -0.00002 -0.00010 -0.00012 2.00152 A70 2.03128 -0.00001 -0.00008 0.00001 -0.00007 2.03121 A71 1.85983 0.00004 -0.00003 0.00012 0.00009 1.85992 A72 1.87935 -0.00003 -0.00002 -0.00009 -0.00010 1.87925 A73 1.95987 -0.00001 0.00004 -0.00005 -0.00001 1.95986 A74 2.14509 -0.00004 0.00003 0.00006 0.00009 2.14517 A75 2.17650 0.00006 0.00003 0.00010 0.00013 2.17663 A76 2.01494 0.00000 0.00002 -0.00004 -0.00002 2.01492 A77 1.92623 -0.00001 -0.00001 -0.00001 -0.00002 1.92621 A78 1.92474 0.00001 0.00000 0.00004 0.00004 1.92478 A79 1.83793 0.00000 0.00002 -0.00003 0.00000 1.83793 A80 1.90631 0.00000 0.00000 0.00000 -0.00001 1.90630 A81 1.93447 0.00000 0.00000 -0.00001 -0.00001 1.93446 A82 1.93360 0.00000 -0.00001 0.00001 0.00000 1.93360 A83 1.89127 -0.00001 0.00004 0.00004 0.00008 1.89135 A84 1.90103 -0.00003 0.00010 -0.00034 -0.00024 1.90079 A85 1.91897 0.00008 -0.00030 0.00064 0.00034 1.91932 A86 1.92208 -0.00001 0.00003 -0.00001 0.00002 1.92210 A87 1.87261 0.00003 0.00019 -0.00016 0.00004 1.87265 A88 1.95678 -0.00004 -0.00006 -0.00016 -0.00022 1.95656 A89 1.93144 -0.00002 0.00001 -0.00018 -0.00017 1.93128 A90 1.97452 0.00004 0.00001 -0.00008 -0.00008 1.97445 A91 1.87724 -0.00003 0.00004 -0.00013 -0.00009 1.87714 A92 1.82737 -0.00002 -0.00014 0.00013 -0.00001 1.82737 A93 1.93415 0.00001 -0.00011 0.00009 -0.00002 1.93413 A94 1.91988 0.00002 0.00018 0.00018 0.00037 1.92025 A95 1.92149 -0.00005 -0.00006 0.00026 0.00020 1.92169 A96 1.87161 0.00003 -0.00001 0.00006 0.00004 1.87166 A97 1.96421 -0.00002 0.00010 -0.00024 -0.00014 1.96407 A98 1.88783 0.00000 -0.00001 0.00006 0.00005 1.88788 A99 1.88190 0.00007 -0.00004 0.00007 0.00002 1.88193 A100 1.93574 -0.00003 0.00002 -0.00019 -0.00017 1.93557 A101 1.93971 0.00006 -0.00008 0.00035 0.00027 1.93998 A102 1.89440 -0.00002 0.00008 -0.00063 -0.00055 1.89385 A103 1.87382 -0.00006 0.00001 0.00024 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-0.00150 0.00354 0.00203 -0.85762 D229 1.24493 0.00002 -0.00171 0.00409 0.00237 1.24730 D230 -1.01078 -0.00002 -0.00050 -0.00028 -0.00078 -1.01157 D231 1.07481 -0.00002 -0.00041 -0.00011 -0.00053 1.07429 D232 -3.12643 -0.00002 -0.00054 -0.00031 -0.00085 -3.12728 D233 -3.03916 -0.00002 -0.00053 0.00010 -0.00042 -3.03958 D234 -0.95356 -0.00001 -0.00044 0.00027 -0.00017 -0.95373 D235 1.12838 -0.00001 -0.00057 0.00007 -0.00049 1.12789 D236 1.20247 -0.00006 -0.00049 0.00018 -0.00031 1.20216 D237 -2.99512 -0.00006 -0.00040 0.00035 -0.00005 -2.99517 D238 -0.91318 -0.00006 -0.00053 0.00015 -0.00038 -0.91355 D239 1.09882 -0.00003 -0.00040 -0.00076 -0.00116 1.09766 D240 -1.11065 -0.00006 -0.00049 -0.00129 -0.00179 -1.11244 D241 3.11739 -0.00007 -0.00048 -0.00094 -0.00142 3.11597 D242 -0.01300 0.00002 -0.00018 0.00070 0.00052 -0.01248 D243 -3.12505 0.00003 0.00033 0.00092 0.00125 -3.12380 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.014445 0.001800 NO RMS Displacement 0.003333 0.001200 NO Predicted change in Energy=-2.724607D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:45:36 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.359324 0.811934 0.841264 2 6 0 -5.549232 -0.036365 -0.497883 3 6 0 -6.366252 0.364108 -1.727680 4 6 0 -7.839668 0.005257 -1.468281 5 6 0 -8.256387 0.492483 -0.106151 6 1 0 -6.005063 -0.214683 -2.580929 7 1 0 -8.442008 0.505414 -2.240316 8 1 0 -9.307486 0.618613 0.131382 9 1 0 -5.707530 -1.095188 -0.265628 10 8 0 -6.002238 0.742106 0.659753 11 8 0 -4.216138 0.269089 -0.688889 12 8 0 -6.207264 1.727331 -2.063141 13 1 0 -6.445657 2.259007 -1.286066 14 8 0 -7.940174 -1.418544 -1.599169 15 1 0 -8.794422 -1.696073 -1.232423 16 6 0 -7.810069 1.358091 2.174990 17 8 0 -7.099322 1.083995 3.283593 18 8 0 -8.800431 2.050083 2.248603 19 6 0 -6.171271 -0.014488 3.377827 20 1 0 -5.169003 0.302397 3.085743 21 1 0 -6.184255 -0.304398 4.430302 22 1 0 -6.495108 -0.863017 2.767549 23 6 0 -2.244436 -1.120363 -0.774015 24 6 0 -0.864292 0.814340 -0.960619 25 6 0 -1.725342 1.609633 0.041368 26 6 0 -2.510146 0.660359 0.972325 27 6 0 -3.245025 -0.400134 0.134408 28 1 0 -1.513166 -1.646585 -0.139767 29 1 0 -2.444799 2.197057 -0.536231 30 1 0 -1.796187 0.142708 1.626168 31 1 0 -3.739193 -1.124692 0.789257 32 1 0 -0.477309 1.467621 -1.746295 33 8 0 -1.568162 -0.200475 -1.629810 34 8 0 0.232800 0.292981 -0.203605 35 8 0 -0.928864 2.538221 0.752994 36 1 0 -0.196303 2.032638 1.144095 37 8 0 -3.384203 1.352689 1.837148 38 1 0 -4.173643 1.601194 1.322978 39 6 0 -2.924748 -2.190814 -1.624281 40 8 0 -2.221848 -2.490087 -2.719625 41 8 0 -3.955251 -2.740403 -1.292482 42 6 0 -2.782059 -3.525837 -3.551334 43 1 0 -2.855678 -4.462919 -2.993923 44 1 0 -3.776028 -3.235534 -3.899824 45 1 0 -2.092670 -3.626341 -4.389046 46 6 0 2.599287 0.562914 -0.626536 47 6 0 3.710261 -1.155726 0.565905 48 6 0 3.006016 -2.104532 -0.441055 49 6 0 1.520699 -1.744513 -0.553614 50 6 0 1.332372 -0.245476 -0.959321 51 1 0 3.342327 0.378592 -1.410541 52 1 0 3.081853 -3.122657 -0.036502 53 1 0 1.066297 -2.378568 -1.323992 54 1 0 1.117875 -0.166658 -2.026424 55 1 0 3.642337 -1.552653 1.581565 56 8 0 3.103473 0.133215 0.639631 57 8 0 5.054218 -1.033547 0.165361 58 8 0 3.567980 -2.033376 -1.736418 59 1 0 4.492071 -2.329828 -1.655114 60 8 0 0.918314 -2.027217 0.704459 61 1 0 0.459194 -1.212507 0.971914 62 6 0 2.284886 2.051519 -0.642268 63 8 0 2.473072 2.660150 0.535595 64 8 0 1.889133 2.597062 -1.650088 65 6 0 2.115999 4.064120 0.561321 66 1 0 2.680267 4.611694 -0.196473 67 1 0 1.044841 4.168899 0.377316 68 1 0 2.375934 4.405302 1.563074 69 6 0 7.401204 -1.435816 0.582296 70 6 0 7.492823 0.779958 -0.379766 71 6 0 6.587103 1.416160 0.694819 72 6 0 6.210181 0.400393 1.787788 73 6 0 6.045136 -1.006075 1.193171 74 1 0 7.967888 -1.966892 1.355786 75 1 0 5.670904 1.775505 0.205005 76 1 0 7.053652 0.358576 2.486569 77 1 0 5.762855 -1.711709 1.983216 78 1 0 6.882129 0.380870 -1.197846 79 8 0 8.230572 -0.330532 0.211254 80 8 0 8.399804 1.661746 -0.912908 81 1 0 8.636901 2.284521 -0.200201 82 8 0 7.300995 2.510989 1.257436 83 1 0 6.795578 2.818086 2.027447 84 8 0 5.103841 0.850203 2.546096 85 1 0 4.333311 0.922599 1.945932 86 6 0 7.251173 -2.411586 -0.608437 87 8 0 8.116375 -2.170847 -1.602296 88 8 0 6.457752 -3.324481 -0.634669 89 1 0 8.651899 -1.392975 -1.327426 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1287447 0.0229204 0.0212455 Leave Link 202 at Sat Mar 29 19:45:36 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7754.0171208721 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 19:45:36 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-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= 712 712 712 712 712 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:45:39 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 19:45:39 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9-213031/Gau-37574.chk" B after Tr= -0.000037 -0.000187 0.000138 Rot= 1.000000 0.000064 0.000015 0.000008 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 19:45:41 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= -2856.97582038044 DIIS: error= 8.57D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97582038044 IErMin= 1 ErrMin= 8.57D-05 ErrMax= 8.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-05 BMatP= 2.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.390 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=6.60D-04 OVMax= 5.91D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.02D-05 CP: 1.00D+00 E= -2856.97586142478 Delta-E= -0.000041044335 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97586142478 IErMin= 2 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-07 BMatP= 2.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-01 0.105D+01 Coeff: -0.540D-01 0.105D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=1.73D-04 DE=-4.10D-05 OVMax= 2.57D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.85D-06 CP: 1.00D+00 1.07D+00 E= -2856.97586128684 Delta-E= 0.000000137939 Rises=F Damp=F DIIS: error= 3.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97586142478 IErMin= 2 ErrMin= 1.12D-05 ErrMax= 3.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-07 BMatP= 4.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-01 0.666D+00 0.381D+00 Coeff: -0.478D-01 0.666D+00 0.381D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=1.61D-04 DE= 1.38D-07 OVMax= 2.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.06D-07 CP: 1.00D+00 1.08D+00 4.79D-01 E= -2856.97586199203 Delta-E= -0.000000705186 Rises=F Damp=F DIIS: error= 8.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97586199203 IErMin= 4 ErrMin= 8.28D-06 ErrMax= 8.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-08 BMatP= 4.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-01 0.239D+00 0.216D+00 0.565D+00 Coeff: -0.194D-01 0.239D+00 0.216D+00 0.565D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.03D-07 MaxDP=4.49D-05 DE=-7.05D-07 OVMax= 5.90D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.30D-07 CP: 1.00D+00 1.08D+00 5.10D-01 6.94D-01 E= -2856.97586202634 Delta-E= -0.000000034312 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97586202634 IErMin= 5 ErrMin= 2.08D-06 ErrMax= 2.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-09 BMatP= 5.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-02 0.661D-01 0.857D-01 0.346D+00 0.509D+00 Coeff: -0.604D-02 0.661D-01 0.857D-01 0.346D+00 0.509D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=9.99D-06 DE=-3.43D-08 OVMax= 1.37D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.98D-08 CP: 1.00D+00 1.08D+00 5.19D-01 7.58D-01 6.60D-01 E= -2856.97586203272 Delta-E= -0.000000006377 Rises=F Damp=F DIIS: error= 3.80D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97586203272 IErMin= 6 ErrMin= 3.80D-07 ErrMax= 3.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-10 BMatP= 8.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-03 0.247D-02 0.147D-01 0.942D-01 0.236D+00 0.654D+00 Coeff: -0.521D-03 0.247D-02 0.147D-01 0.942D-01 0.236D+00 0.654D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=2.91D-06 DE=-6.38D-09 OVMax= 3.54D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.18D-08 CP: 1.00D+00 1.08D+00 5.24D-01 7.73D-01 7.04D-01 CP: 7.51D-01 E= -2856.97586203262 Delta-E= 0.000000000096 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.97586203272 IErMin= 7 ErrMin= 2.01D-07 ErrMax= 2.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-11 BMatP= 4.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-03-0.595D-02-0.852D-03 0.167D-01 0.800D-01 0.371D+00 Coeff-Com: 0.538D+00 Coeff: 0.347D-03-0.595D-02-0.852D-03 0.167D-01 0.800D-01 0.371D+00 Coeff: 0.538D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.34D-06 DE= 9.64D-11 OVMax= 1.85D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.19D-09 CP: 1.00D+00 1.08D+00 5.23D-01 7.75D-01 7.15D-01 CP: 8.08D-01 6.65D-01 E= -2856.97586203285 Delta-E= -0.000000000233 Rises=F Damp=F DIIS: error= 9.10D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.97586203285 IErMin= 8 ErrMin= 9.10D-08 ErrMax= 9.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 8.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-03-0.384D-02-0.193D-02 0.727D-03 0.244D-01 0.156D+00 Coeff-Com: 0.319D+00 0.505D+00 Coeff: 0.255D-03-0.384D-02-0.193D-02 0.727D-03 0.244D-01 0.156D+00 Coeff: 0.319D+00 0.505D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.54D-09 MaxDP=6.86D-07 DE=-2.33D-10 OVMax= 1.02D-06 SCF Done: E(RB3LYP) = -2856.97586203 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0086 KE= 2.832510454216D+03 PE=-2.219956100813D+04 EE= 8.756057571012D+03 Leave Link 502 at Sat Mar 29 19:48:12 2014, MaxMem= 1048576000 cpu: 1208.3 (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 19:48:13 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 19:48:13 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 19:49:08 2014, MaxMem= 1048576000 cpu: 435.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.64810290D-01-8.76761536D-01 5.23789515D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039663 -0.000006020 0.000018412 2 6 0.000007738 -0.000002314 -0.000029798 3 6 0.000012120 -0.000015282 0.000007017 4 6 -0.000013006 0.000023118 -0.000003012 5 6 0.000022203 -0.000005515 -0.000005395 6 1 0.000005396 -0.000003406 -0.000006046 7 1 0.000007612 -0.000000296 -0.000004337 8 1 -0.000007951 -0.000007116 0.000002619 9 1 -0.000011815 -0.000002049 0.000003953 10 8 -0.000008794 0.000008181 0.000005376 11 8 0.000047097 -0.000020248 0.000026768 12 8 -0.000032236 0.000007493 -0.000003975 13 1 0.000023077 0.000003515 0.000004533 14 8 -0.000007397 -0.000014898 0.000004474 15 1 -0.000000080 0.000005671 -0.000000317 16 6 -0.000044607 0.000019540 -0.000019444 17 8 0.000047760 0.000047891 0.000021735 18 8 -0.000003621 -0.000017859 -0.000011230 19 6 -0.000003851 -0.000020635 -0.000027369 20 1 0.000009522 0.000003428 0.000022546 21 1 0.000003608 -0.000015730 -0.000000470 22 1 -0.000010708 -0.000002180 -0.000002020 23 6 0.000013458 -0.000062244 0.000047390 24 6 0.000066524 0.000116369 0.000058485 25 6 0.000050227 -0.000024611 0.000006666 26 6 0.000016487 0.000023938 0.000015058 27 6 -0.000002132 -0.000003776 -0.000029709 28 1 0.000009203 0.000008769 0.000014512 29 1 0.000001327 0.000005170 0.000000581 30 1 0.000005775 -0.000001064 0.000002238 31 1 -0.000009234 0.000000500 -0.000001155 32 1 -0.000026110 -0.000011847 -0.000012646 33 8 -0.000023829 -0.000032650 -0.000038375 34 8 -0.000037158 -0.000066582 -0.000055361 35 8 -0.000020401 -0.000021307 -0.000017176 36 1 -0.000006493 0.000002777 -0.000010374 37 8 0.000008790 -0.000005832 0.000001602 38 1 -0.000003706 0.000013892 0.000003625 39 6 -0.000131172 0.000158687 -0.000132725 40 8 0.000038022 -0.000061040 0.000031827 41 8 0.000043755 -0.000052907 0.000052337 42 6 0.000003890 0.000013908 0.000010633 43 1 -0.000000088 -0.000006071 -0.000001535 44 1 -0.000003580 0.000000776 0.000001518 45 1 0.000002868 -0.000001802 -0.000003845 46 6 -0.000059844 0.000014102 -0.000017324 47 6 -0.000037961 -0.000023689 -0.000064180 48 6 0.000019400 0.000019793 0.000043403 49 6 -0.000015797 -0.000049346 0.000051167 50 6 0.000000300 0.000114290 0.000019369 51 1 0.000027668 -0.000010274 0.000016628 52 1 -0.000012261 -0.000008504 -0.000007288 53 1 -0.000008421 0.000005302 -0.000010801 54 1 -0.000011678 -0.000003973 -0.000006850 55 1 -0.000012464 -0.000004977 0.000001168 56 8 0.000049131 0.000007613 0.000004943 57 8 -0.000001298 0.000042254 0.000021101 58 8 0.000026807 -0.000024964 -0.000013386 59 1 -0.000018230 0.000000259 0.000001083 60 8 0.000039018 -0.000030722 -0.000000736 61 1 -0.000016462 0.000027340 -0.000007138 62 6 -0.000028539 -0.000064908 0.000048943 63 8 0.000036088 -0.000009824 -0.000013392 64 8 0.000016595 0.000028819 -0.000027344 65 6 0.000029208 0.000038774 0.000024809 66 1 -0.000018883 -0.000001032 -0.000008793 67 1 -0.000017572 -0.000007845 -0.000005537 68 1 -0.000005487 -0.000003603 0.000002380 69 6 -0.000040556 0.000024416 -0.000056288 70 6 0.000049452 -0.000045059 -0.000086445 71 6 -0.000007036 0.000092274 0.000057501 72 6 -0.000009011 0.000017475 0.000045644 73 6 0.000039702 -0.000048168 0.000004174 74 1 0.000013033 -0.000009969 -0.000004470 75 1 0.000014467 -0.000001270 0.000017464 76 1 -0.000000648 -0.000000881 -0.000006590 77 1 -0.000007422 0.000008126 0.000002121 78 1 0.000034323 -0.000002989 -0.000022550 79 8 0.000010197 -0.000018312 0.000018225 80 8 -0.000034169 -0.000049371 -0.000077186 81 1 -0.000010189 -0.000002673 0.000050350 82 8 -0.000066442 0.000006348 0.000063637 83 1 0.000007366 -0.000006216 -0.000017564 84 8 -0.000011541 0.000007315 -0.000027781 85 1 0.000006822 0.000000481 0.000001794 86 6 0.000058706 -0.000056071 0.000085878 87 8 0.000000152 0.000017967 -0.000011299 88 8 -0.000012302 0.000034524 -0.000022803 89 1 -0.000013044 -0.000001179 -0.000013627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158687 RMS 0.000032342 Leave Link 716 at Sat Mar 29 19:49:08 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 0.000153928 RMS 0.000018222 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 = .18222D-04 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 26 27 28 29 30 31 32 DE= -2.24D-06 DEPred=-2.72D-06 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 4.8310D-01 5.0202D-02 Trust test= 8.21D-01 RLast= 1.67D-02 DXMaxT set to 2.87D-01 ITU= 1 0 1 -1 1 1 -1 1 -1 1 1 1 1 0 1 0 1 1 0 0 ITU= 0 -1 1 1 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00115 0.00191 0.00358 0.00455 0.00514 Eigenvalues --- 0.00535 0.00550 0.00575 0.00613 0.00643 Eigenvalues --- 0.00658 0.00743 0.00855 0.01016 0.01089 Eigenvalues --- 0.01207 0.01278 0.01298 0.01391 0.01416 Eigenvalues --- 0.01429 0.01469 0.01503 0.01515 0.01551 Eigenvalues --- 0.01571 0.01617 0.01720 0.01795 0.01827 Eigenvalues --- 0.01884 0.01937 0.02098 0.02225 0.02251 Eigenvalues --- 0.02327 0.02347 0.02819 0.02926 0.02985 Eigenvalues --- 0.03295 0.03608 0.03635 0.03752 0.03959 Eigenvalues --- 0.04077 0.04305 0.04362 0.04400 0.04446 Eigenvalues --- 0.04525 0.04620 0.04678 0.04748 0.04811 Eigenvalues --- 0.04888 0.04921 0.04943 0.05004 0.05130 Eigenvalues --- 0.05144 0.05247 0.05252 0.05379 0.05466 Eigenvalues --- 0.05557 0.05663 0.05699 0.05756 0.05832 Eigenvalues --- 0.05947 0.06124 0.06171 0.06249 0.06463 Eigenvalues --- 0.06510 0.06624 0.06664 0.06786 0.06801 Eigenvalues --- 0.06906 0.07065 0.07082 0.07147 0.07239 Eigenvalues --- 0.07387 0.07446 0.07641 0.07918 0.08071 Eigenvalues --- 0.08371 0.08478 0.08684 0.09086 0.09498 Eigenvalues --- 0.09644 0.09744 0.09944 0.10166 0.10242 Eigenvalues --- 0.10321 0.10696 0.10746 0.10781 0.10942 Eigenvalues --- 0.11726 0.11812 0.11992 0.12306 0.12692 Eigenvalues --- 0.13532 0.14985 0.15229 0.15526 0.15725 Eigenvalues --- 0.15877 0.15935 0.15955 0.15987 0.15998 Eigenvalues --- 0.16000 0.16002 0.16010 0.16012 0.16023 Eigenvalues --- 0.16041 0.16049 0.16098 0.16187 0.16200 Eigenvalues --- 0.16246 0.16486 0.16740 0.16854 0.16942 Eigenvalues --- 0.17129 0.17290 0.17890 0.18659 0.18743 Eigenvalues --- 0.18835 0.19461 0.19589 0.19899 0.20109 Eigenvalues --- 0.20455 0.20588 0.20922 0.21267 0.21763 Eigenvalues --- 0.22283 0.23202 0.23612 0.23900 0.24436 Eigenvalues --- 0.24714 0.24976 0.25009 0.25037 0.25200 Eigenvalues --- 0.25217 0.25366 0.25639 0.25863 0.26013 Eigenvalues --- 0.26639 0.26724 0.26879 0.27381 0.27552 Eigenvalues --- 0.27684 0.27737 0.27814 0.28052 0.28257 Eigenvalues --- 0.28606 0.29108 0.29534 0.30052 0.30345 Eigenvalues --- 0.30513 0.30533 0.30645 0.30710 0.30741 Eigenvalues --- 0.30762 0.30827 0.30842 0.30881 0.30914 Eigenvalues --- 0.30989 0.31078 0.31137 0.31150 0.31155 Eigenvalues --- 0.31185 0.31508 0.31535 0.31604 0.31696 Eigenvalues --- 0.31758 0.31796 0.31880 0.31915 0.31931 Eigenvalues --- 0.31945 0.31955 0.32456 0.33167 0.33492 Eigenvalues --- 0.33601 0.35746 0.36156 0.37253 0.37944 Eigenvalues --- 0.38206 0.38408 0.39146 0.39943 0.40386 Eigenvalues --- 0.40792 0.41107 0.41249 0.41315 0.41678 Eigenvalues --- 0.42263 0.42445 0.42749 0.42939 0.43236 Eigenvalues --- 0.43355 0.43834 0.44147 0.44234 0.44647 Eigenvalues --- 0.44827 0.46046 0.46671 0.47143 0.47924 Eigenvalues --- 0.49975 0.52111 0.52742 0.52898 0.53074 Eigenvalues --- 0.53271 0.53360 0.53560 0.53643 0.53936 Eigenvalues --- 0.54017 0.54064 0.54315 0.54392 0.54485 Eigenvalues --- 0.55098 0.77391 0.89535 0.89848 0.90264 Eigenvalues --- 0.91355 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-3.84859609D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.25D-07 SmlDif= 1.00D-05 RMS Error= 0.5049667750D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.84257 0.10793 0.03871 0.01967 -0.00888 Iteration 1 RMS(Cart)= 0.00086611 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ITry= 1 IFail=0 DXMaxC= 6.10D-03 DCOld= 1.00D+10 DXMaxT= 2.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53841 -0.00001 0.00000 -0.00002 -0.00001 2.53839 R2 2.59072 0.00003 -0.00002 0.00006 0.00004 2.59076 R3 2.85360 -0.00001 0.00001 -0.00004 -0.00003 2.85357 R4 2.89091 0.00000 -0.00001 0.00002 0.00001 2.89093 R5 2.07018 0.00001 0.00000 0.00002 0.00002 2.07020 R6 2.77175 0.00002 0.00006 -0.00009 -0.00003 2.77172 R7 2.60955 0.00004 -0.00002 0.00011 0.00009 2.60964 R8 2.90737 0.00001 -0.00001 0.00005 0.00005 2.90741 R9 2.06447 0.00001 0.00000 0.00003 0.00003 2.06450 R10 2.66993 0.00001 0.00000 0.00002 0.00001 2.66994 R11 2.84493 -0.00001 0.00000 -0.00001 -0.00001 2.84492 R12 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 R13 2.70861 0.00001 0.00000 0.00002 0.00002 2.70863 R14 2.05028 0.00001 0.00000 0.00002 0.00002 2.05030 R15 2.71801 -0.00002 0.00001 -0.00009 -0.00008 2.71793 R16 1.83542 0.00000 0.00000 0.00000 0.00000 1.83542 R17 1.83339 0.00000 0.00000 -0.00001 -0.00001 1.83338 R18 2.54187 0.00004 -0.00001 0.00010 0.00009 2.54196 R19 2.28734 -0.00001 -0.00001 0.00000 0.00000 2.28734 R20 2.72332 0.00003 -0.00001 0.00008 0.00007 2.72339 R21 2.06168 0.00000 0.00000 0.00002 0.00002 2.06170 R22 2.06311 0.00000 0.00000 0.00003 0.00003 2.06314 R23 2.06777 0.00001 0.00000 0.00002 0.00002 2.06779 R24 2.89390 -0.00002 -0.00001 -0.00001 -0.00002 2.89388 R25 2.08208 0.00001 0.00001 0.00001 0.00002 2.08210 R26 2.69637 0.00002 -0.00003 0.00009 0.00006 2.69643 R27 2.88556 0.00001 0.00002 -0.00002 0.00000 2.88556 R28 2.91403 -0.00004 0.00001 -0.00009 -0.00009 2.91394 R29 2.06475 -0.00001 0.00001 -0.00002 -0.00001 2.06474 R30 2.65444 0.00005 0.00005 -0.00001 0.00004 2.65448 R31 2.70468 -0.00002 -0.00006 0.00011 0.00005 2.70473 R32 2.91760 0.00000 0.00002 -0.00004 -0.00002 2.91758 R33 2.06690 0.00000 0.00000 0.00003 0.00003 2.06693 R34 2.67452 -0.00004 -0.00001 -0.00009 -0.00009 2.67443 R35 2.90723 0.00004 0.00001 0.00003 0.00004 2.90727 R36 2.07458 0.00001 0.00000 0.00003 0.00003 2.07461 R37 2.66660 0.00000 0.00000 0.00000 0.00000 2.66660 R38 2.06838 0.00000 0.00000 0.00002 0.00002 2.06840 R39 2.71891 -0.00004 0.00001 -0.00004 -0.00004 2.71887 R40 1.83724 -0.00001 0.00000 -0.00002 -0.00002 1.83722 R41 1.84124 0.00000 0.00000 0.00001 0.00001 1.84125 R42 2.52363 0.00000 -0.00001 0.00003 0.00002 2.52365 R43 2.29434 0.00000 0.00000 0.00000 0.00000 2.29435 R44 2.72432 -0.00001 0.00000 -0.00002 -0.00002 2.72430 R45 2.06513 0.00000 0.00000 0.00002 0.00002 2.06514 R46 2.06465 0.00000 0.00000 0.00001 0.00001 2.06466 R47 2.05895 0.00001 0.00000 0.00002 0.00002 2.05897 R48 2.90877 0.00000 0.00000 0.00001 0.00001 2.90878 R49 2.07074 0.00001 0.00000 0.00004 0.00004 2.07078 R50 2.70041 -0.00001 -0.00003 0.00000 -0.00004 2.70037 R51 2.87527 -0.00002 0.00001 -0.00004 -0.00003 2.87523 R52 2.93374 -0.00002 0.00006 -0.00018 -0.00012 2.93362 R53 2.06468 0.00000 0.00000 0.00002 0.00001 2.06469 R54 2.69576 -0.00001 0.00000 -0.00002 -0.00002 2.69573 R55 2.66014 0.00002 0.00000 0.00007 0.00007 2.66021 R56 2.89594 0.00001 -0.00003 0.00007 0.00004 2.89598 R57 2.07525 0.00000 0.00000 0.00001 0.00002 2.07527 R58 2.67170 0.00001 -0.00003 0.00008 0.00005 2.67175 R59 2.95618 0.00007 -0.00007 0.00027 0.00021 2.95639 R60 2.07181 0.00001 0.00000 0.00006 0.00006 2.07186 R61 2.68948 -0.00002 0.00003 -0.00008 -0.00005 2.68943 R62 2.06225 0.00001 0.00001 0.00002 0.00003 2.06228 R63 2.69845 0.00001 -0.00003 0.00013 0.00010 2.69855 R64 1.84036 -0.00002 0.00002 -0.00006 -0.00004 1.84032 R65 1.83807 0.00003 0.00000 0.00006 0.00006 1.83813 R66 2.53054 0.00001 0.00000 0.00004 0.00004 2.53059 R67 2.29112 0.00003 -0.00002 0.00006 0.00005 2.29117 R68 2.73801 0.00003 -0.00002 0.00007 0.00005 2.73806 R69 2.06360 0.00000 0.00001 -0.00002 -0.00001 2.06359 R70 2.06337 0.00002 0.00001 0.00005 0.00006 2.06342 R71 2.05926 0.00000 0.00000 0.00000 0.00001 2.05927 R72 2.92558 0.00002 0.00002 -0.00001 0.00000 2.92558 R73 2.07135 0.00001 0.00001 0.00002 0.00003 2.07138 R74 2.70381 -0.00001 -0.00001 -0.00001 -0.00002 2.70379 R75 2.92296 -0.00003 0.00000 -0.00006 -0.00007 2.92290 R76 2.91521 0.00015 0.00010 0.00024 0.00035 2.91556 R77 2.07136 0.00000 0.00000 0.00001 0.00001 2.07137 R78 2.75587 0.00001 0.00001 0.00000 0.00000 2.75588 R79 2.59410 -0.00005 -0.00001 -0.00012 -0.00013 2.59396 R80 2.90824 -0.00001 -0.00004 0.00013 0.00009 2.90833 R81 2.07738 -0.00002 0.00000 -0.00010 -0.00010 2.07728 R82 2.68901 -0.00001 0.00000 0.00014 0.00014 2.68916 R83 2.90241 0.00002 0.00000 0.00010 0.00011 2.90252 R84 2.07137 0.00000 -0.00001 0.00001 0.00000 2.07138 R85 2.67338 -0.00001 0.00004 -0.00011 -0.00007 2.67331 R86 2.07162 0.00000 0.00000 0.00000 0.00000 2.07162 R87 1.84383 0.00003 0.00000 0.00009 0.00010 1.84393 R88 1.83476 -0.00002 0.00004 -0.00018 -0.00014 1.83462 R89 1.85073 -0.00001 0.00001 -0.00004 -0.00003 1.85070 R90 2.53131 0.00001 0.00001 0.00000 0.00001 2.53132 R91 2.28616 -0.00002 0.00001 -0.00001 0.00000 2.28616 R92 1.85869 -0.00001 -0.00001 0.00001 0.00000 1.85869 A1 2.15985 -0.00001 0.00001 0.00000 0.00000 2.15985 A2 2.10554 0.00002 0.00000 0.00011 0.00011 2.10565 A3 2.01621 -0.00001 0.00000 -0.00011 -0.00012 2.01610 A4 1.92440 -0.00001 -0.00001 -0.00007 -0.00008 1.92431 A5 1.90772 -0.00001 -0.00002 0.00003 0.00002 1.90774 A6 1.92461 -0.00001 0.00000 0.00006 0.00006 1.92467 A7 1.87656 0.00000 -0.00003 0.00001 -0.00002 1.87654 A8 1.96342 0.00000 0.00001 0.00002 0.00003 1.96345 A9 1.86494 0.00003 0.00005 -0.00005 0.00000 1.86494 A10 1.89112 0.00001 -0.00001 0.00005 0.00004 1.89115 A11 1.88872 0.00000 0.00000 0.00002 0.00002 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0.00002 0.00004 -2.64412 D141 -0.50510 0.00000 0.00001 -0.00002 -0.00001 -0.50511 D142 -2.55526 0.00001 0.00004 0.00011 0.00015 -2.55511 D143 1.59485 0.00001 0.00002 0.00018 0.00019 1.59504 D144 -2.62929 0.00001 0.00004 -0.00013 -0.00009 -2.62938 D145 1.60373 0.00001 0.00007 0.00000 0.00007 1.60380 D146 -0.52934 0.00002 0.00004 0.00007 0.00011 -0.52923 D147 -0.60960 0.00000 -0.00001 0.00012 0.00011 -0.60949 D148 -2.71393 0.00001 -0.00004 0.00036 0.00033 -2.71360 D149 1.49020 0.00005 0.00000 0.00041 0.00041 1.49060 D150 -2.45478 -0.00001 0.00021 0.00017 0.00038 -2.45440 D151 -0.34175 0.00000 0.00025 0.00008 0.00032 -0.34143 D152 1.67078 -0.00003 0.00019 -0.00002 0.00018 1.67096 D153 0.98135 0.00000 0.00010 -0.00010 0.00000 0.98135 D154 3.06848 0.00000 0.00012 -0.00014 -0.00003 3.06845 D155 -1.15425 0.00000 0.00017 -0.00009 0.00008 -1.15417 D156 3.02143 0.00000 0.00006 -0.00013 -0.00007 3.02136 D157 -1.17463 0.00000 0.00008 -0.00017 -0.00009 -1.17472 D158 0.88582 0.00000 0.00013 -0.00012 0.00002 0.88584 D159 -1.16746 -0.00001 0.00007 -0.00025 -0.00018 -1.16764 D160 0.91966 -0.00001 0.00009 -0.00029 -0.00020 0.91946 D161 2.98012 -0.00001 0.00014 -0.00024 -0.00010 2.98002 D162 1.09193 0.00001 0.00013 0.00017 0.00030 1.09223 D163 -3.06853 0.00000 0.00011 0.00025 0.00037 -3.06816 D164 -1.00461 0.00000 0.00012 0.00013 0.00025 -1.00436 D165 -2.44067 -0.00001 -0.00021 -0.00008 -0.00029 -2.44096 D166 -0.36769 -0.00001 -0.00022 0.00010 -0.00012 -0.36781 D167 1.74806 0.00000 -0.00026 0.00020 -0.00006 1.74800 D168 1.75828 -0.00001 -0.00031 -0.00002 -0.00033 1.75795 D169 -2.45192 -0.00001 -0.00031 0.00015 -0.00016 -2.45208 D170 -0.33617 0.00000 -0.00035 0.00025 -0.00010 -0.33628 D171 -0.34867 -0.00001 -0.00031 -0.00017 -0.00048 -0.34915 D172 1.72431 -0.00001 -0.00031 0.00001 -0.00031 1.72400 D173 -2.44313 0.00000 -0.00036 0.00010 -0.00025 -2.44338 D174 2.21596 0.00001 0.00052 0.00065 0.00116 2.21712 D175 0.08555 0.00000 0.00061 0.00058 0.00119 0.08674 D176 -2.01597 0.00001 0.00063 0.00055 0.00118 -2.01479 D177 2.74969 0.00001 -0.00006 0.00005 -0.00001 2.74967 D178 -1.45117 0.00003 -0.00008 0.00013 0.00005 -1.45112 D179 0.67095 -0.00001 -0.00011 -0.00001 -0.00012 0.67083 D180 -3.09011 0.00003 0.00003 0.00058 0.00061 -3.08950 D181 0.03954 0.00004 0.00013 0.00070 0.00082 0.04036 D182 -1.00547 0.00002 -0.00033 0.00150 0.00117 -1.00429 D183 1.10756 0.00000 -0.00033 0.00130 0.00097 1.10853 D184 -3.09374 0.00000 -0.00030 0.00122 0.00092 -3.09282 D185 -2.57150 -0.00002 0.00016 -0.00104 -0.00089 -2.57238 D186 1.59105 0.00001 0.00023 -0.00101 -0.00078 1.59027 D187 -0.49515 0.00000 0.00021 -0.00101 -0.00080 -0.49595 D188 1.69106 -0.00002 0.00017 -0.00104 -0.00087 1.69019 D189 -0.42958 0.00001 0.00025 -0.00101 -0.00077 -0.43034 D190 -2.51578 0.00000 0.00022 -0.00101 -0.00079 -2.51657 D191 -0.51330 -0.00002 0.00018 -0.00112 -0.00095 -0.51425 D192 -2.63394 0.00000 0.00026 -0.00110 -0.00084 -2.63478 D193 1.56304 0.00000 0.00023 -0.00110 -0.00086 1.56218 D194 -0.68305 -0.00002 -0.00028 0.00091 0.00063 -0.68242 D195 -2.73514 -0.00002 -0.00034 0.00098 0.00064 -2.73450 D196 1.54955 0.00000 -0.00022 0.00088 0.00066 1.55021 D197 2.45494 -0.00002 0.00019 -0.00125 -0.00106 2.45388 D198 -0.71725 0.00002 0.00014 0.00003 0.00018 -0.71707 D199 -1.75718 -0.00001 0.00029 -0.00140 -0.00111 -1.75829 D200 1.35382 0.00002 0.00025 -0.00012 0.00012 1.35395 D201 0.22131 -0.00003 0.00018 -0.00131 -0.00112 0.22019 D202 -2.95088 0.00001 0.00014 -0.00003 0.00012 -2.95076 D203 1.60245 0.00001 0.00031 -0.00162 -0.00131 1.60114 D204 -0.49357 0.00001 0.00031 -0.00149 -0.00118 -0.49475 D205 -2.56668 -0.00001 0.00030 -0.00154 -0.00124 -2.56792 D206 -0.46127 0.00000 0.00027 -0.00159 -0.00131 -0.46259 D207 -2.55730 0.00000 0.00028 -0.00146 -0.00118 -2.55848 D208 1.65278 -0.00002 0.00027 -0.00151 -0.00124 1.65154 D209 -2.56576 0.00000 0.00031 -0.00163 -0.00132 -2.56708 D210 1.62141 0.00000 0.00032 -0.00151 -0.00119 1.62022 D211 -0.45170 -0.00002 0.00031 -0.00156 -0.00125 -0.45295 D212 1.17474 0.00001 -0.00001 0.00045 0.00045 1.17518 D213 -0.91259 -0.00002 -0.00007 0.00035 0.00028 -0.91231 D214 -2.95161 0.00001 -0.00002 0.00037 0.00035 -2.95127 D215 0.56826 0.00000 0.00001 -0.00045 -0.00044 0.56782 D216 2.70154 0.00002 0.00006 -0.00033 -0.00027 2.70127 D217 -1.54606 0.00000 0.00004 -0.00035 -0.00031 -1.54637 D218 -0.60641 0.00001 -0.00027 0.00149 0.00122 -0.60518 D219 1.42490 0.00002 -0.00018 0.00138 0.00120 1.42610 D220 -2.85109 0.00002 -0.00017 0.00144 0.00127 -2.84983 D221 1.48069 0.00000 -0.00027 0.00135 0.00108 1.48176 D222 -2.77119 0.00000 -0.00019 0.00124 0.00105 -2.77014 D223 -0.76400 0.00001 -0.00018 0.00130 0.00112 -0.76288 D224 -2.68826 -0.00004 -0.00036 0.00127 0.00091 -2.68735 D225 -0.65695 -0.00003 -0.00027 0.00116 0.00089 -0.65606 D226 1.35024 -0.00003 -0.00026 0.00122 0.00096 1.35119 D227 -2.98270 0.00001 -0.00020 -0.00377 -0.00397 -2.98667 D228 -0.85762 0.00000 -0.00017 -0.00369 -0.00386 -0.86148 D229 1.24730 -0.00002 -0.00023 -0.00379 -0.00402 1.24328 D230 -1.01157 -0.00001 0.00007 -0.00025 -0.00018 -1.01175 D231 1.07429 0.00000 0.00002 -0.00017 -0.00015 1.07414 D232 -3.12728 0.00001 0.00007 -0.00012 -0.00005 -3.12734 D233 -3.03958 -0.00002 0.00000 -0.00011 -0.00011 -3.03969 D234 -0.95373 0.00000 -0.00005 -0.00003 -0.00008 -0.95381 D235 1.12789 0.00001 0.00000 0.00002 0.00002 1.12790 D236 1.20216 -0.00003 -0.00001 -0.00017 -0.00018 1.20198 D237 -2.99517 -0.00001 -0.00006 -0.00009 -0.00015 -2.99532 D238 -0.91355 0.00000 -0.00002 -0.00004 -0.00006 -0.91361 D239 1.09766 0.00000 0.00018 -0.00030 -0.00011 1.09754 D240 -1.11244 0.00000 0.00028 -0.00038 -0.00011 -1.11255 D241 3.11597 -0.00001 0.00022 -0.00036 -0.00014 3.11584 D242 -0.01248 0.00000 -0.00020 0.00062 0.00042 -0.01206 D243 -3.12380 -0.00003 -0.00016 -0.00065 -0.00081 -3.12460 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006103 0.001800 NO RMS Displacement 0.000866 0.001200 YES Predicted change in Energy=-6.360180D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:49:08 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 -7.359637 0.812271 0.841047 2 6 0 -5.549232 -0.036248 -0.497596 3 6 0 -6.366232 0.363545 -1.727638 4 6 0 -7.839652 0.004622 -1.468213 5 6 0 -8.256566 0.492309 -0.106314 6 1 0 -6.004882 -0.215546 -2.580636 7 1 0 -8.441947 0.504386 -2.240538 8 1 0 -9.307718 0.618332 0.131093 9 1 0 -5.707418 -1.095016 -0.264961 10 8 0 -6.002504 0.742566 0.659682 11 8 0 -4.216119 0.269365 -0.688555 12 8 0 -6.207474 1.726663 -2.063662 13 1 0 -6.445078 2.258630 -1.286548 14 8 0 -7.940069 -1.419253 -1.598492 15 1 0 -8.794243 -1.696648 -1.231481 16 6 0 -7.810410 1.359005 2.174507 17 8 0 -7.099368 1.085478 3.283120 18 8 0 -8.800890 2.050850 2.247886 19 6 0 -6.172284 -0.013836 3.377749 20 1 0 -5.169489 0.302315 3.086637 21 1 0 -6.186295 -0.304173 4.430107 22 1 0 -6.496388 -0.861894 2.766942 23 6 0 -2.244597 -1.120106 -0.774224 24 6 0 -0.864391 0.814610 -0.960945 25 6 0 -1.725126 1.609762 0.041355 26 6 0 -2.509842 0.660514 0.972393 27 6 0 -3.244907 -0.399906 0.134512 28 1 0 -1.513173 -1.646496 -0.140275 29 1 0 -2.444636 2.197366 -0.536021 30 1 0 -1.795857 0.142784 1.626174 31 1 0 -3.739027 -1.124489 0.789386 32 1 0 -0.477571 1.467929 -1.746659 33 8 0 -1.568473 -0.200121 -1.630085 34 8 0 0.232685 0.292872 -0.204122 35 8 0 -0.928438 2.538160 0.752897 36 1 0 -0.195866 2.032435 1.143771 37 8 0 -3.383782 1.352877 1.837303 38 1 0 -4.173016 1.601976 1.323095 39 6 0 -2.925246 -2.190325 -1.624513 40 8 0 -2.221859 -2.490545 -2.719300 41 8 0 -3.955485 -2.740146 -1.292273 42 6 0 -2.781758 -3.526920 -3.550424 43 1 0 -2.855487 -4.463616 -2.992359 44 1 0 -3.775647 -3.236935 -3.899429 45 1 0 -2.092101 -3.627991 -4.387863 46 6 0 2.599371 0.563281 -0.626791 47 6 0 3.710466 -1.155768 0.565097 48 6 0 3.006267 -2.104375 -0.441984 49 6 0 1.520935 -1.744279 -0.554396 50 6 0 1.332491 -0.245070 -0.959828 51 1 0 3.342478 0.379192 -1.410817 52 1 0 3.081967 -3.122570 -0.037560 53 1 0 1.066435 -2.378157 -1.324905 54 1 0 1.117973 -0.166057 -2.026926 55 1 0 3.642315 -1.552959 1.580646 56 8 0 3.103753 0.133177 0.639139 57 8 0 5.054543 -1.033362 0.164896 58 8 0 3.568301 -2.033268 -1.737351 59 1 0 4.492250 -2.330096 -1.656064 60 8 0 0.918878 -2.027179 0.703758 61 1 0 0.458948 -1.212758 0.970811 62 6 0 2.285195 2.051921 -0.641930 63 8 0 2.474232 2.660277 0.535964 64 8 0 1.889056 2.597868 -1.649409 65 6 0 2.116647 4.064129 0.562541 66 1 0 2.679081 4.612056 -0.196352 67 1 0 1.045060 4.168346 0.380546 68 1 0 2.378267 4.405311 1.563861 69 6 0 7.401524 -1.435865 0.582123 70 6 0 7.492160 0.779954 -0.379688 71 6 0 6.587303 1.416148 0.695893 72 6 0 6.210043 0.399800 1.788273 73 6 0 6.045318 -1.006460 1.192931 74 1 0 7.968408 -1.966562 1.355746 75 1 0 5.671197 1.776429 0.206713 76 1 0 7.053306 0.357751 2.487293 77 1 0 5.762853 -1.712441 1.982600 78 1 0 6.880918 0.380706 -1.197287 79 8 0 8.230524 -0.330411 0.210804 80 8 0 8.398437 1.661865 -0.913643 81 1 0 8.635499 2.284696 -0.200902 82 8 0 7.301974 2.510183 1.259254 83 1 0 6.795302 2.819420 2.027489 84 8 0 5.103378 0.849101 2.546340 85 1 0 4.333087 0.921799 1.945931 86 6 0 7.251774 -2.412012 -0.608292 87 8 0 8.115914 -2.170549 -1.602906 88 8 0 6.458545 -3.325079 -0.634240 89 1 0 8.651050 -1.392243 -1.328509 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1287371 0.0229200 0.0212444 Leave Link 202 at Sat Mar 29 19:49:08 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 7753.8921527253 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 19:49:08 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= 1.02D-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= 712 712 712 712 712 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:49:11 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 19:49:11 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_Geom9-213031/Gau-37574.chk" B after Tr= 0.000061 0.000064 -0.000076 Rot= 1.000000 -0.000002 0.000002 0.000008 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 19:49:13 2014, MaxMem= 1048576000 cpu: 14.5 (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. 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= -2856.97585515665 DIIS: error= 4.92D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97585515665 IErMin= 1 ErrMin= 4.92D-05 ErrMax= 4.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-06 BMatP= 4.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.390 Goal= None Shift= 0.000 RMSDP=4.45D-06 MaxDP=3.92D-04 OVMax= 4.22D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.45D-06 CP: 1.00D+00 E= -2856.97586252160 Delta-E= -0.000007364950 Rises=F Damp=F DIIS: error= 5.38D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97586252160 IErMin= 2 ErrMin= 5.38D-06 ErrMax= 5.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-08 BMatP= 4.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-01 0.106D+01 Coeff: -0.551D-01 0.106D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.07D-07 MaxDP=7.37D-05 DE=-7.36D-06 OVMax= 7.01D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 7.20D-07 CP: 1.00D+00 1.08D+00 E= -2856.97586255510 Delta-E= -0.000000033495 Rises=F Damp=F DIIS: error= 8.11D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97586255510 IErMin= 2 ErrMin= 5.38D-06 ErrMax= 8.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 7.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-01 0.600D+00 0.445D+00 Coeff: -0.448D-01 0.600D+00 0.445D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.85D-07 MaxDP=4.31D-05 DE=-3.35D-08 OVMax= 4.77D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.24D-07 CP: 1.00D+00 1.09D+00 5.70D-01 E= -2856.97586262693 Delta-E= -0.000000071836 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97586262693 IErMin= 4 ErrMin= 2.62D-06 ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-09 BMatP= 7.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-01 0.206D+00 0.241D+00 0.571D+00 Coeff: -0.179D-01 0.206D+00 0.241D+00 0.571D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=1.91D-05 DE=-7.18D-08 OVMax= 2.40D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.74D-08 CP: 1.00D+00 1.09D+00 6.01D-01 7.19D-01 E= -2856.97586263115 Delta-E= -0.000000004218 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97586263115 IErMin= 5 ErrMin= 1.48D-06 ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 7.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.668D-02 0.687D-01 0.109D+00 0.379D+00 0.450D+00 Coeff: -0.668D-02 0.687D-01 0.109D+00 0.379D+00 0.450D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.85D-08 MaxDP=7.43D-06 DE=-4.22D-09 OVMax= 1.04D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.93D-08 CP: 1.00D+00 1.10D+00 6.09D-01 7.93D-01 6.09D-01 E= -2856.97586263240 Delta-E= -0.000000001253 Rises=F Damp=F DIIS: error= 3.03D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97586263240 IErMin= 6 ErrMin= 3.03D-07 ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 1.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-03-0.786D-03 0.140D-01 0.943D-01 0.231D+00 0.662D+00 Coeff: -0.280D-03-0.786D-03 0.140D-01 0.943D-01 0.231D+00 0.662D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=1.15D-06 DE=-1.25D-09 OVMax= 1.78D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 8.85D-09 CP: 1.00D+00 1.10D+00 6.15D-01 8.06D-01 6.66D-01 CP: 7.10D-01 E= -2856.97586263255 Delta-E= -0.000000000144 Rises=F Damp=F DIIS: error= 5.10D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97586263255 IErMin= 7 ErrMin= 5.10D-08 ErrMax= 5.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 1.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-03-0.578D-02-0.135D-02 0.186D-01 0.826D-01 0.341D+00 Coeff-Com: 0.564D+00 Coeff: 0.353D-03-0.578D-02-0.135D-02 0.186D-01 0.826D-01 0.341D+00 Coeff: 0.564D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.32D-09 MaxDP=2.62D-07 DE=-1.44D-10 OVMax= 4.10D-07 SCF Done: E(RB3LYP) = -2856.97586263 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0086 KE= 2.832509025633D+03 PE=-2.219930974714D+04 EE= 8.755932706148D+03 Leave Link 502 at Sat Mar 29 19:51:24 2014, MaxMem= 1048576000 cpu: 1050.9 (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 19:51:25 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 19:51:25 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 19:52:19 2014, MaxMem= 1048576000 cpu: 434.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.62215786D-01-8.74850832D-01 5.22953252D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018985 -0.000000612 0.000005596 2 6 0.000005300 -0.000014631 -0.000023678 3 6 0.000013307 -0.000007943 0.000008944 4 6 -0.000006913 0.000013211 -0.000001259 5 6 0.000013391 0.000001072 -0.000002426 6 1 0.000000247 -0.000000359 0.000003578 7 1 0.000007228 0.000002836 0.000000414 8 1 -0.000001404 -0.000005560 -0.000000420 9 1 -0.000001475 0.000003734 -0.000000612 10 8 -0.000002308 0.000020793 0.000003487 11 8 -0.000000733 -0.000004078 0.000013590 12 8 -0.000025230 0.000008617 -0.000009974 13 1 0.000019316 -0.000002042 0.000006160 14 8 0.000000450 -0.000009893 0.000001457 15 1 -0.000002089 0.000001417 -0.000001385 16 6 -0.000050460 -0.000004060 -0.000007820 17 8 0.000045616 0.000038627 0.000004454 18 8 0.000016941 -0.000013992 -0.000001701 19 6 -0.000013084 -0.000022980 -0.000010951 20 1 -0.000000933 0.000011134 0.000002243 21 1 -0.000002588 -0.000007127 -0.000002314 22 1 0.000003067 0.000006201 0.000000750 23 6 -0.000005197 -0.000000947 0.000012093 24 6 0.000063795 0.000044012 0.000066068 25 6 0.000020606 -0.000004654 -0.000009878 26 6 0.000002117 0.000007118 0.000003770 27 6 -0.000004856 -0.000015268 -0.000010441 28 1 -0.000003858 0.000001484 0.000001725 29 1 -0.000000457 -0.000002367 0.000004844 30 1 -0.000001696 0.000007660 -0.000005279 31 1 0.000000354 0.000004224 -0.000000002 32 1 -0.000006462 -0.000008972 -0.000002736 33 8 -0.000029468 -0.000026264 -0.000038792 34 8 -0.000010538 -0.000017661 -0.000043845 35 8 -0.000002893 0.000001554 0.000002578 36 1 -0.000000970 -0.000001517 -0.000002482 37 8 0.000004841 -0.000005138 0.000007025 38 1 0.000001282 -0.000000760 0.000004696 39 6 -0.000007408 -0.000000278 -0.000009418 40 8 0.000000678 -0.000006805 0.000004914 41 8 0.000003334 0.000003091 0.000000755 42 6 0.000001198 0.000006461 0.000000652 43 1 0.000000489 0.000000512 -0.000002039 44 1 0.000001785 -0.000001988 0.000001350 45 1 -0.000003066 -0.000000889 0.000001087 46 6 -0.000019434 -0.000001921 -0.000010590 47 6 0.000001669 -0.000011321 -0.000009302 48 6 0.000018039 0.000003315 0.000003439 49 6 0.000011311 -0.000031804 0.000004173 50 6 -0.000012320 0.000061504 0.000012718 51 1 0.000005452 -0.000007489 0.000002454 52 1 -0.000009668 0.000001126 -0.000001181 53 1 -0.000005376 0.000011563 0.000002924 54 1 0.000003330 -0.000007951 -0.000001719 55 1 -0.000000946 -0.000001413 -0.000001738 56 8 0.000013355 0.000007306 0.000012078 57 8 -0.000011880 -0.000007293 0.000000915 58 8 -0.000001280 -0.000002860 -0.000001233 59 1 -0.000002150 0.000004645 0.000003185 60 8 0.000009455 0.000007323 -0.000001059 61 1 -0.000008747 0.000001474 0.000003147 62 6 -0.000038576 -0.000009186 0.000009529 63 8 0.000022398 -0.000021246 -0.000007974 64 8 0.000015051 -0.000000483 0.000003356 65 6 0.000003476 0.000021602 0.000005935 66 1 -0.000007019 -0.000002981 0.000000066 67 1 -0.000003077 -0.000001331 -0.000004567 68 1 -0.000001106 -0.000004800 -0.000004092 69 6 0.000000259 -0.000014534 -0.000008460 70 6 -0.000014634 -0.000037142 -0.000011558 71 6 -0.000004122 0.000048395 0.000057099 72 6 0.000022634 0.000000531 0.000019498 73 6 0.000012961 -0.000017940 0.000007466 74 1 0.000000792 -0.000003630 0.000003177 75 1 -0.000008410 0.000002339 -0.000007477 76 1 -0.000006131 0.000001965 -0.000005160 77 1 -0.000001100 0.000000841 -0.000006492 78 1 0.000001154 0.000005717 0.000009979 79 8 -0.000001866 -0.000003507 -0.000000864 80 8 0.000003070 0.000040198 0.000018093 81 1 0.000036319 0.000009887 -0.000012132 82 8 0.000012038 -0.000050015 -0.000091106 83 1 -0.000030021 -0.000023949 0.000024733 84 8 -0.000013953 0.000008606 -0.000004362 85 1 0.000003020 -0.000001153 -0.000004660 86 6 -0.000056888 0.000037907 -0.000000368 87 8 0.000023826 0.000005595 0.000005999 88 8 0.000018749 0.000000274 0.000011229 89 1 -0.000001922 -0.000015134 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091106 RMS 0.000016537 Leave Link 716 at Sat Mar 29 19:52:20 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091585 RMS 0.000010330 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 = .10330D-04 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 26 27 28 29 30 31 32 33 DE= -6.00D-07 DEPred=-6.36D-07 R= 9.43D-01 Trust test= 9.43D-01 RLast= 1.13D-02 DXMaxT set to 2.87D-01 ITU= 0 1 0 1 -1 1 1 -1 1 -1 1 1 1 1 0 1 0 1 1 0 ITU= 0 0 -1 1 1 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00157 0.00195 0.00365 0.00416 0.00515 Eigenvalues --- 0.00534 0.00557 0.00576 0.00632 0.00648 Eigenvalues --- 0.00662 0.00744 0.00786 0.00965 0.01040 Eigenvalues --- 0.01196 0.01278 0.01293 0.01388 0.01408 Eigenvalues --- 0.01424 0.01468 0.01497 0.01515 0.01551 Eigenvalues --- 0.01575 0.01617 0.01720 0.01775 0.01829 Eigenvalues --- 0.01884 0.01941 0.02102 0.02229 0.02257 Eigenvalues --- 0.02328 0.02343 0.02790 0.02924 0.03023 Eigenvalues --- 0.03310 0.03623 0.03657 0.03774 0.03974 Eigenvalues --- 0.04088 0.04350 0.04379 0.04420 0.04488 Eigenvalues --- 0.04563 0.04618 0.04730 0.04754 0.04800 Eigenvalues --- 0.04890 0.04923 0.04946 0.04978 0.05128 Eigenvalues --- 0.05155 0.05248 0.05264 0.05390 0.05467 Eigenvalues --- 0.05539 0.05662 0.05699 0.05758 0.05843 Eigenvalues --- 0.05950 0.06131 0.06181 0.06251 0.06470 Eigenvalues --- 0.06512 0.06638 0.06663 0.06766 0.06812 Eigenvalues --- 0.06909 0.07058 0.07108 0.07179 0.07240 Eigenvalues --- 0.07397 0.07447 0.07661 0.07946 0.08089 Eigenvalues --- 0.08359 0.08485 0.08686 0.09088 0.09497 Eigenvalues --- 0.09662 0.09762 0.09984 0.10156 0.10242 Eigenvalues --- 0.10297 0.10696 0.10736 0.10779 0.10944 Eigenvalues --- 0.11733 0.11870 0.11970 0.12234 0.12703 Eigenvalues --- 0.13520 0.15025 0.15278 0.15516 0.15828 Eigenvalues --- 0.15885 0.15934 0.15966 0.15977 0.15991 Eigenvalues --- 0.16000 0.16005 0.16010 0.16014 0.16029 Eigenvalues --- 0.16038 0.16059 0.16122 0.16197 0.16213 Eigenvalues --- 0.16394 0.16524 0.16695 0.16850 0.16976 Eigenvalues --- 0.17288 0.17593 0.17892 0.18664 0.18828 Eigenvalues --- 0.19128 0.19482 0.19638 0.19930 0.20136 Eigenvalues --- 0.20460 0.20655 0.21027 0.21270 0.21787 Eigenvalues --- 0.22310 0.23210 0.23615 0.23902 0.24436 Eigenvalues --- 0.24715 0.24922 0.25011 0.25039 0.25140 Eigenvalues --- 0.25233 0.25359 0.25633 0.25863 0.26039 Eigenvalues --- 0.26597 0.26688 0.26909 0.27382 0.27540 Eigenvalues --- 0.27698 0.27753 0.27832 0.28051 0.28291 Eigenvalues --- 0.28618 0.28912 0.29566 0.30119 0.30382 Eigenvalues --- 0.30514 0.30555 0.30651 0.30719 0.30762 Eigenvalues --- 0.30778 0.30827 0.30859 0.30888 0.30954 Eigenvalues --- 0.30988 0.31097 0.31141 0.31150 0.31160 Eigenvalues --- 0.31187 0.31509 0.31522 0.31581 0.31705 Eigenvalues --- 0.31763 0.31799 0.31883 0.31919 0.31932 Eigenvalues --- 0.31945 0.31957 0.32489 0.33186 0.33503 Eigenvalues --- 0.33681 0.35523 0.36134 0.37124 0.37974 Eigenvalues --- 0.38211 0.38581 0.38943 0.39994 0.40379 Eigenvalues --- 0.40770 0.41177 0.41284 0.41458 0.41744 Eigenvalues --- 0.42276 0.42520 0.42831 0.43029 0.43264 Eigenvalues --- 0.43523 0.43937 0.44162 0.44248 0.44668 Eigenvalues --- 0.44822 0.46021 0.46820 0.47815 0.48164 Eigenvalues --- 0.50510 0.52168 0.52722 0.52853 0.53090 Eigenvalues --- 0.53274 0.53363 0.53557 0.53647 0.53924 Eigenvalues --- 0.54018 0.54061 0.54387 0.54411 0.54836 Eigenvalues --- 0.55326 0.77804 0.89544 0.89872 0.90147 Eigenvalues --- 0.91935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.10579962D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.38D-05 SmlDif= 1.00D-05 RMS Error= 0.3216722129D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.93756 0.11111 -0.03099 -0.04768 0.02999 Iteration 1 RMS(Cart)= 0.00125178 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000003 ITry= 1 IFail=0 DXMaxC= 5.14D-03 DCOld= 1.00D+10 DXMaxT= 2.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53839 -0.00001 0.00000 -0.00001 -0.00001 2.53839 R2 2.59076 0.00001 0.00000 0.00002 0.00003 2.59079 R3 2.85357 -0.00001 0.00000 -0.00001 -0.00002 2.85355 R4 2.89093 -0.00001 0.00000 -0.00001 -0.00001 2.89091 R5 2.07020 0.00000 0.00000 0.00001 0.00001 2.07021 R6 2.77172 0.00001 -0.00001 -0.00001 -0.00002 2.77171 R7 2.60964 0.00000 0.00000 0.00004 0.00004 2.60968 R8 2.90741 0.00000 0.00000 0.00002 0.00002 2.90743 R9 2.06450 0.00000 0.00000 0.00001 0.00001 2.06451 R10 2.66994 0.00001 0.00000 0.00001 0.00001 2.66995 R11 2.84492 -0.00001 0.00000 0.00000 0.00000 2.84491 R12 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 R13 2.70863 0.00001 0.00000 0.00002 0.00001 2.70864 R14 2.05030 0.00000 0.00000 0.00001 0.00001 2.05031 R15 2.71793 0.00000 0.00001 -0.00005 -0.00004 2.71789 R16 1.83542 0.00000 0.00000 0.00000 0.00000 1.83542 R17 1.83338 0.00000 0.00000 0.00000 0.00000 1.83338 R18 2.54196 0.00001 0.00000 0.00007 0.00007 2.54203 R19 2.28734 -0.00002 0.00000 -0.00002 -0.00001 2.28732 R20 2.72339 0.00000 0.00000 0.00005 0.00004 2.72343 R21 2.06170 0.00000 0.00000 -0.00001 0.00000 2.06170 R22 2.06314 0.00000 0.00000 0.00002 0.00002 2.06315 R23 2.06779 -0.00001 0.00000 0.00000 0.00000 2.06779 R24 2.89388 -0.00001 0.00000 -0.00002 -0.00002 2.89386 R25 2.08210 0.00000 0.00000 0.00000 0.00001 2.08210 R26 2.69643 0.00001 0.00000 0.00005 0.00005 2.69648 R27 2.88556 0.00000 0.00000 0.00000 0.00000 2.88556 R28 2.91394 -0.00001 0.00000 -0.00006 -0.00005 2.91389 R29 2.06474 -0.00001 0.00000 -0.00003 -0.00002 2.06472 R30 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0.67083 0.00000 0.00027 -0.00002 0.00025 0.67108 D180 -3.08950 0.00000 -0.00014 0.00036 0.00022 -3.08928 D181 0.04036 0.00001 0.00004 0.00060 0.00064 0.04100 D182 -1.00429 0.00000 0.00007 0.00023 0.00030 -1.00399 D183 1.10853 0.00000 0.00008 0.00013 0.00021 1.10875 D184 -3.09282 0.00000 0.00008 0.00011 0.00019 -3.09263 D185 -2.57238 0.00000 0.00007 0.00026 0.00033 -2.57205 D186 1.59027 0.00001 0.00004 0.00033 0.00036 1.59064 D187 -0.49595 0.00000 0.00004 0.00027 0.00031 -0.49565 D188 1.69019 0.00000 0.00007 0.00020 0.00027 1.69046 D189 -0.43034 0.00000 0.00005 0.00026 0.00031 -0.43003 D190 -2.51657 0.00000 0.00005 0.00021 0.00025 -2.51632 D191 -0.51425 0.00000 0.00005 0.00021 0.00027 -0.51398 D192 -2.63478 0.00001 0.00002 0.00028 0.00030 -2.63448 D193 1.56218 0.00000 0.00002 0.00022 0.00024 1.56242 D194 -0.68242 0.00000 -0.00001 -0.00022 -0.00023 -0.68265 D195 -2.73450 0.00000 0.00002 -0.00023 -0.00022 -2.73472 D196 1.55021 -0.00001 -0.00002 -0.00025 -0.00028 1.54993 D197 2.45388 0.00002 0.00008 0.00069 0.00077 2.45465 D198 -0.71707 0.00000 -0.00011 0.00067 0.00056 -0.71651 D199 -1.75829 0.00001 0.00004 0.00062 0.00066 -1.75763 D200 1.35395 -0.00001 -0.00015 0.00060 0.00045 1.35439 D201 0.22019 0.00002 0.00007 0.00066 0.00073 0.22091 D202 -2.95076 0.00000 -0.00012 0.00063 0.00051 -2.95025 D203 1.60114 0.00000 0.00010 0.00031 0.00040 1.60154 D204 -0.49475 0.00000 0.00006 0.00036 0.00041 -0.49434 D205 -2.56792 0.00000 0.00011 0.00036 0.00047 -2.56744 D206 -0.46259 0.00001 0.00010 0.00033 0.00043 -0.46216 D207 -2.55848 0.00000 0.00006 0.00038 0.00044 -2.55804 D208 1.65154 0.00001 0.00011 0.00039 0.00050 1.65204 D209 -2.56708 0.00001 0.00010 0.00028 0.00038 -2.56670 D210 1.62022 0.00000 0.00006 0.00033 0.00039 1.62061 D211 -0.45295 0.00001 0.00012 0.00034 0.00045 -0.45249 D212 1.17518 -0.00001 -0.00006 -0.00013 -0.00020 1.17498 D213 -0.91231 0.00000 -0.00003 -0.00012 -0.00015 -0.91247 D214 -2.95127 -0.00001 -0.00007 -0.00002 -0.00009 -2.95136 D215 0.56782 0.00001 -0.00002 0.00036 0.00034 0.56816 D216 2.70127 0.00001 -0.00005 0.00036 0.00031 2.70158 D217 -1.54637 0.00001 -0.00003 0.00028 0.00025 -1.54611 D218 -0.60518 -0.00001 -0.00008 -0.00026 -0.00033 -0.60552 D219 1.42610 -0.00001 -0.00010 -0.00020 -0.00030 1.42580 D220 -2.84983 0.00000 -0.00011 -0.00017 -0.00028 -2.85011 D221 1.48176 0.00000 -0.00005 -0.00027 -0.00031 1.48145 D222 -2.77014 0.00000 -0.00007 -0.00021 -0.00028 -2.77042 D223 -0.76288 0.00000 -0.00008 -0.00018 -0.00026 -0.76314 D224 -2.68735 0.00001 -0.00002 -0.00036 -0.00037 -2.68772 D225 -0.65606 0.00001 -0.00004 -0.00030 -0.00034 -0.65640 D226 1.35119 0.00001 -0.00005 -0.00028 -0.00032 1.35087 D227 -2.98667 0.00001 0.00065 0.00282 0.00347 -2.98320 D228 -0.86148 0.00001 0.00064 0.00289 0.00354 -0.85795 D229 1.24328 0.00001 0.00069 0.00279 0.00349 1.24676 D230 -1.01175 0.00000 0.00000 -0.00006 -0.00006 -1.01180 D231 1.07414 0.00000 -0.00001 -0.00006 -0.00006 1.07407 D232 -3.12734 0.00000 -0.00002 0.00001 -0.00001 -3.12734 D233 -3.03969 0.00000 0.00002 -0.00011 -0.00009 -3.03978 D234 -0.95381 0.00000 0.00001 -0.00011 -0.00010 -0.95391 D235 1.12790 0.00000 0.00000 -0.00004 -0.00004 1.12786 D236 1.20198 -0.00001 0.00003 -0.00026 -0.00023 1.20175 D237 -2.99532 -0.00001 0.00002 -0.00026 -0.00023 -2.99556 D238 -0.91361 -0.00001 0.00001 -0.00019 -0.00018 -0.91379 D239 1.09754 0.00000 0.00000 -0.00004 -0.00004 1.09750 D240 -1.11255 0.00000 -0.00003 0.00010 0.00006 -1.11249 D241 3.11584 0.00000 -0.00001 -0.00004 -0.00005 3.11579 D242 -0.01206 0.00000 -0.00007 0.00024 0.00018 -0.01189 D243 -3.12460 0.00002 0.00012 0.00027 0.00039 -3.12422 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005142 0.001800 NO RMS Displacement 0.001252 0.001200 NO Predicted change in Energy=-2.579856D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:52:20 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 -7.359721 0.813343 0.840968 2 6 0 -5.549311 -0.035834 -0.497211 3 6 0 -6.366077 0.363652 -1.727499 4 6 0 -7.839600 0.005084 -1.468117 5 6 0 -8.256579 0.493107 -0.106361 6 1 0 -6.004748 -0.215775 -2.580286 7 1 0 -8.441691 0.504799 -2.240633 8 1 0 -9.307759 0.619128 0.130961 9 1 0 -5.707803 -1.094476 -0.264200 10 8 0 -6.002568 0.743593 0.659651 11 8 0 -4.216068 0.269394 -0.688049 12 8 0 -6.207096 1.726645 -2.063947 13 1 0 -6.443852 2.258848 -1.286738 14 8 0 -7.940317 -1.418807 -1.598085 15 1 0 -8.794635 -1.695887 -1.231175 16 6 0 -7.810495 1.360500 2.174245 17 8 0 -7.099097 1.087769 3.282870 18 8 0 -8.800984 2.052339 2.247429 19 6 0 -6.172344 -0.011810 3.378018 20 1 0 -5.169341 0.304033 3.087293 21 1 0 -6.186830 -0.302032 4.430410 22 1 0 -6.496480 -0.859861 2.767219 23 6 0 -2.245192 -1.120826 -0.774447 24 6 0 -0.864249 0.813464 -0.960732 25 6 0 -1.724490 1.608600 0.041963 26 6 0 -2.509459 0.659375 0.972796 27 6 0 -3.245057 -0.400527 0.134683 28 1 0 -1.513810 -1.647672 -0.140823 29 1 0 -2.443851 2.196707 -0.535093 30 1 0 -1.795585 0.141216 1.626353 31 1 0 -3.739413 -1.125065 0.789434 32 1 0 -0.477324 1.466845 -1.746328 33 8 0 -1.568926 -0.200759 -1.630150 34 8 0 0.232631 0.290891 -0.204248 35 8 0 -0.927355 2.536442 0.753696 36 1 0 -0.194991 2.030258 1.144350 37 8 0 -3.383063 1.351755 1.838041 38 1 0 -4.172031 1.601750 1.323862 39 6 0 -2.926361 -2.190504 -1.624999 40 8 0 -2.222935 -2.491036 -2.719683 41 8 0 -3.957006 -2.739728 -1.293028 42 6 0 -2.783330 -3.526915 -3.551078 43 1 0 -2.857587 -4.463706 -2.993234 44 1 0 -3.777049 -3.236334 -3.900081 45 1 0 -2.093677 -3.628168 -4.388504 46 6 0 2.599276 0.562223 -0.627058 47 6 0 3.710936 -1.156650 0.564564 48 6 0 3.007061 -2.105255 -0.442700 49 6 0 1.521594 -1.745605 -0.554817 50 6 0 1.332602 -0.246368 -0.960123 51 1 0 3.342459 0.378286 -1.411071 52 1 0 3.083039 -3.123541 -0.038542 53 1 0 1.067084 -2.379514 -1.325309 54 1 0 1.117941 -0.167375 -2.027204 55 1 0 3.642794 -1.554046 1.580040 56 8 0 3.103823 0.132088 0.638824 57 8 0 5.055023 -1.033649 0.164585 58 8 0 3.568952 -2.033653 -1.738113 59 1 0 4.493031 -2.330068 -1.656957 60 8 0 0.920001 -2.028666 0.703486 61 1 0 0.459510 -1.214518 0.970450 62 6 0 2.285008 2.050811 -0.641972 63 8 0 2.474992 2.659228 0.535725 64 8 0 1.888378 2.596795 -1.649257 65 6 0 2.117066 4.063029 0.562629 66 1 0 2.678407 4.611051 -0.196992 67 1 0 1.045222 4.166848 0.381846 68 1 0 2.379728 4.404319 1.563635 69 6 0 7.402200 -1.434460 0.582425 70 6 0 7.492013 0.781437 -0.379311 71 6 0 6.585988 1.416961 0.695735 72 6 0 6.209113 0.400460 1.788128 73 6 0 6.045547 -1.005989 1.192865 74 1 0 7.969081 -1.965002 1.356174 75 1 0 5.669756 1.776291 0.206046 76 1 0 7.052172 0.359081 2.487435 77 1 0 5.763351 -1.712119 1.982494 78 1 0 6.881548 0.381852 -1.197323 79 8 0 8.230734 -0.328517 0.211541 80 8 0 8.398092 1.663941 -0.912695 81 1 0 8.634686 2.286840 -0.199855 82 8 0 7.299253 2.511743 1.259155 83 1 0 6.793402 2.818464 2.028951 84 8 0 5.101872 0.849220 2.545654 85 1 0 4.331797 0.921324 1.944896 86 6 0 7.253296 -2.410446 -0.608146 87 8 0 8.118169 -2.168959 -1.602120 88 8 0 6.460174 -3.323585 -0.634625 89 1 0 8.653259 -1.390815 -1.327212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1287432 0.0229198 0.0212435 Leave Link 202 at Sat Mar 29 19:52:20 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 7753.9131350657 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 19:52:20 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-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= 712 712 712 712 712 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:52:22 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 19:52:23 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9-213031/Gau-37574.chk" B after Tr= 0.000027 0.000110 -0.000040 Rot= 1.000000 0.000011 0.000002 -0.000008 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 19:52:24 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= -2856.97585598770 DIIS: error= 4.32D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97585598770 IErMin= 1 ErrMin= 4.32D-05 ErrMax= 4.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-06 BMatP= 3.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.390 Goal= None Shift= 0.000 RMSDP=4.03D-06 MaxDP=4.46D-04 OVMax= 3.64D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.02D-06 CP: 1.00D+00 E= -2856.97586275930 Delta-E= -0.000006771605 Rises=F Damp=F DIIS: error= 5.84D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97586275930 IErMin= 2 ErrMin= 5.84D-06 ErrMax= 5.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-08 BMatP= 3.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-01 0.105D+01 Coeff: -0.531D-01 0.105D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.18D-07 MaxDP=6.01D-05 DE=-6.77D-06 OVMax= 1.05D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.51D-07 CP: 1.00D+00 1.08D+00 E= -2856.97586275729 Delta-E= 0.000000002014 Rises=F Damp=F DIIS: error= 9.92D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97586275930 IErMin= 2 ErrMin= 5.84D-06 ErrMax= 9.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 7.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-01 0.640D+00 0.406D+00 Coeff: -0.467D-01 0.640D+00 0.406D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.49D-07 MaxDP=4.86D-05 DE= 2.01D-09 OVMax= 8.92D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.35D-07 CP: 1.00D+00 1.09D+00 4.97D-01 E= -2856.97586285661 Delta-E= -0.000000099319 Rises=F Damp=F DIIS: error= 3.56D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97586285661 IErMin= 4 ErrMin= 3.56D-06 ErrMax= 3.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-09 BMatP= 7.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-01 0.217D+00 0.216D+00 0.586D+00 Coeff: -0.182D-01 0.217D+00 0.216D+00 0.586D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.73D-05 DE=-9.93D-08 OVMax= 2.92D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.69D-08 CP: 1.00D+00 1.10D+00 5.31D-01 7.22D-01 E= -2856.97586286126 Delta-E= -0.000000004655 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97586286126 IErMin= 5 ErrMin= 1.52D-06 ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 6.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-02 0.637D-01 0.895D-01 0.371D+00 0.481D+00 Coeff: -0.606D-02 0.637D-01 0.895D-01 0.371D+00 0.481D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.58D-08 MaxDP=6.11D-06 DE=-4.65D-09 OVMax= 9.68D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.74D-08 CP: 1.00D+00 1.10D+00 5.41D-01 7.87D-01 6.27D-01 E= -2856.97586286202 Delta-E= -0.000000000760 Rises=F Damp=F DIIS: error= 2.59D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97586286202 IErMin= 6 ErrMin= 2.59D-07 ErrMax= 2.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-11 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-03 0.119D-02 0.138D-01 0.981D-01 0.232D+00 0.655D+00 Coeff: -0.430D-03 0.119D-02 0.138D-01 0.981D-01 0.232D+00 0.655D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=1.23D-06 DE=-7.60D-10 OVMax= 1.79D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 8.52D-09 CP: 1.00D+00 1.10D+00 5.45D-01 8.02D-01 6.73D-01 CP: 7.20D-01 E= -2856.97586286220 Delta-E= -0.000000000180 Rises=F Damp=F DIIS: error= 5.13D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97586286220 IErMin= 7 ErrMin= 5.13D-08 ErrMax= 5.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 8.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D-03-0.565D-02-0.933D-03 0.192D-01 0.842D-01 0.365D+00 Coeff-Com: 0.538D+00 Coeff: 0.329D-03-0.565D-02-0.933D-03 0.192D-01 0.842D-01 0.365D+00 Coeff: 0.538D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.63D-09 MaxDP=3.69D-07 DE=-1.80D-10 OVMax= 4.19D-07 SCF Done: E(RB3LYP) = -2856.97586286 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0086 KE= 2.832508965672D+03 PE=-2.219935233176D+04 EE= 8.755954368157D+03 Leave Link 502 at Sat Mar 29 19:54:36 2014, MaxMem= 1048576000 cpu: 1051.5 (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 19:54:37 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 19:54:37 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 19:55:31 2014, MaxMem= 1048576000 cpu: 433.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.62392879D-01-8.77181445D-01 5.23719007D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016859 -0.000013281 0.000003975 2 6 0.000011704 -0.000013150 -0.000022572 3 6 0.000010622 -0.000002154 0.000006024 4 6 -0.000003654 0.000007515 -0.000002575 5 6 0.000005958 0.000002881 -0.000001463 6 1 -0.000000648 -0.000001244 0.000009751 7 1 0.000005159 0.000003772 0.000003480 8 1 0.000002005 -0.000004355 -0.000001110 9 1 0.000000831 0.000006445 -0.000001428 10 8 0.000005479 0.000018460 0.000009912 11 8 -0.000023361 -0.000002667 0.000006535 12 8 -0.000020525 0.000007790 -0.000008863 13 1 0.000018282 -0.000000765 0.000005943 14 8 0.000000631 -0.000005268 0.000001572 15 1 -0.000002813 -0.000001963 -0.000001636 16 6 -0.000013963 0.000027922 0.000004231 17 8 0.000035215 0.000022040 -0.000015947 18 8 0.000002255 -0.000023156 -0.000000126 19 6 -0.000027642 -0.000022569 0.000002784 20 1 -0.000003399 0.000005273 -0.000005995 21 1 -0.000004333 -0.000004818 -0.000003155 22 1 0.000010592 0.000008005 0.000000396 23 6 0.000013087 0.000012741 0.000002054 24 6 0.000042627 0.000002943 0.000043593 25 6 -0.000006284 0.000008449 -0.000014577 26 6 0.000001037 -0.000010651 0.000005376 27 6 -0.000004920 -0.000004674 0.000001160 28 1 -0.000000642 0.000003275 0.000002661 29 1 0.000000169 -0.000004941 0.000002574 30 1 -0.000003156 0.000002795 -0.000005675 31 1 0.000004144 0.000003178 -0.000000455 32 1 0.000001980 -0.000003350 0.000002658 33 8 -0.000021459 -0.000022993 -0.000016885 34 8 -0.000006007 0.000023540 -0.000034449 35 8 0.000002823 0.000002914 0.000008370 36 1 0.000005739 0.000000277 0.000002067 37 8 0.000007136 0.000004208 -0.000003450 38 1 -0.000001601 -0.000001791 0.000001895 39 6 -0.000007624 -0.000007753 -0.000008502 40 8 -0.000001122 0.000000490 0.000009660 41 8 0.000006023 0.000002948 -0.000002303 42 6 -0.000000786 0.000001614 -0.000002218 43 1 0.000000466 0.000002680 -0.000002898 44 1 0.000003499 -0.000001909 0.000002023 45 1 -0.000004204 -0.000000114 0.000003894 46 6 0.000002650 -0.000001535 0.000001983 47 6 0.000026384 -0.000008233 0.000020445 48 6 0.000007252 -0.000000889 -0.000009349 49 6 0.000015255 -0.000002379 -0.000013789 50 6 -0.000008398 0.000006197 0.000007363 51 1 -0.000008413 -0.000000236 0.000001026 52 1 0.000002178 0.000005359 -0.000000341 53 1 -0.000003722 0.000006342 0.000010728 54 1 0.000007248 -0.000002960 0.000004819 55 1 0.000000152 -0.000003992 -0.000006593 56 8 -0.000024053 0.000009592 -0.000011223 57 8 -0.000023965 -0.000008977 -0.000000440 58 8 -0.000009222 0.000000023 0.000008076 59 1 0.000015159 0.000001275 0.000005359 60 8 -0.000006794 0.000003662 0.000004531 61 1 -0.000007388 -0.000014404 -0.000001163 62 6 -0.000010160 0.000026910 -0.000029811 63 8 -0.000001314 -0.000012639 0.000002145 64 8 0.000000334 -0.000013942 0.000021512 65 6 -0.000006117 0.000003351 -0.000000614 66 1 0.000001046 -0.000003000 0.000003233 67 1 0.000005045 0.000001545 -0.000001365 68 1 0.000001331 -0.000002844 -0.000006237 69 6 -0.000007456 -0.000005265 -0.000001143 70 6 -0.000010916 -0.000033441 -0.000016571 71 6 0.000000343 0.000007549 -0.000001348 72 6 0.000011403 0.000011008 -0.000006868 73 6 -0.000005901 0.000007311 0.000000309 74 1 0.000006074 0.000001172 -0.000005775 75 1 -0.000001420 -0.000006108 -0.000002605 76 1 -0.000004088 -0.000004115 -0.000000368 77 1 0.000000214 0.000001704 -0.000003777 78 1 0.000007358 0.000005408 0.000003628 79 8 -0.000001986 -0.000001348 0.000017404 80 8 -0.000005680 0.000028159 0.000011410 81 1 0.000009668 -0.000013159 0.000002135 82 8 0.000028429 -0.000016329 -0.000031884 83 1 -0.000028524 0.000005592 0.000020510 84 8 0.000018395 -0.000001939 0.000027893 85 1 -0.000004683 0.000006355 -0.000004715 86 6 -0.000044382 -0.000003354 0.000007422 87 8 0.000028894 0.000001205 0.000006460 88 8 0.000022172 -0.000012753 -0.000007710 89 1 -0.000014864 0.000005531 -0.000011007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044382 RMS 0.000011768 Leave Link 716 at Sat Mar 29 19:55:31 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 0.000055193 RMS 0.000008974 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 = .89736D-05 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 26 27 28 29 30 31 32 33 34 DE= -2.30D-07 DEPred=-2.58D-07 R= 8.90D-01 Trust test= 8.90D-01 RLast= 8.40D-03 DXMaxT set to 2.87D-01 ITU= 0 0 1 0 1 -1 1 1 -1 1 -1 1 1 1 1 0 1 0 1 1 ITU= 0 0 0 -1 1 1 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00153 0.00183 0.00303 0.00389 0.00512 Eigenvalues --- 0.00533 0.00574 0.00583 0.00620 0.00645 Eigenvalues --- 0.00660 0.00742 0.00826 0.00918 0.01052 Eigenvalues --- 0.01190 0.01280 0.01286 0.01378 0.01404 Eigenvalues --- 0.01431 0.01470 0.01495 0.01518 0.01547 Eigenvalues --- 0.01580 0.01619 0.01732 0.01745 0.01829 Eigenvalues --- 0.01911 0.01999 0.02120 0.02226 0.02253 Eigenvalues --- 0.02314 0.02458 0.02845 0.02947 0.03031 Eigenvalues --- 0.03322 0.03622 0.03656 0.03774 0.03963 Eigenvalues --- 0.04082 0.04336 0.04388 0.04440 0.04484 Eigenvalues --- 0.04543 0.04639 0.04737 0.04768 0.04813 Eigenvalues --- 0.04898 0.04931 0.04946 0.05037 0.05158 Eigenvalues --- 0.05197 0.05248 0.05266 0.05393 0.05467 Eigenvalues --- 0.05627 0.05664 0.05700 0.05779 0.05842 Eigenvalues --- 0.05948 0.06175 0.06208 0.06285 0.06476 Eigenvalues --- 0.06547 0.06645 0.06688 0.06783 0.06835 Eigenvalues --- 0.07015 0.07070 0.07097 0.07176 0.07339 Eigenvalues --- 0.07444 0.07469 0.07675 0.07954 0.08091 Eigenvalues --- 0.08354 0.08521 0.08727 0.09082 0.09493 Eigenvalues --- 0.09677 0.09796 0.09993 0.10191 0.10242 Eigenvalues --- 0.10336 0.10696 0.10749 0.10781 0.10944 Eigenvalues --- 0.11712 0.11858 0.11983 0.12417 0.12692 Eigenvalues --- 0.13672 0.15028 0.15295 0.15628 0.15824 Eigenvalues --- 0.15879 0.15925 0.15963 0.15973 0.15992 Eigenvalues --- 0.16000 0.16004 0.16010 0.16016 0.16028 Eigenvalues --- 0.16055 0.16094 0.16123 0.16200 0.16219 Eigenvalues --- 0.16404 0.16585 0.16716 0.16906 0.16982 Eigenvalues --- 0.17305 0.17815 0.17906 0.18683 0.18860 Eigenvalues --- 0.19120 0.19515 0.19710 0.20100 0.20111 Eigenvalues --- 0.20636 0.20834 0.21064 0.21270 0.21885 Eigenvalues --- 0.22307 0.23250 0.23609 0.23903 0.24450 Eigenvalues --- 0.24735 0.24908 0.25014 0.25043 0.25094 Eigenvalues --- 0.25235 0.25403 0.25768 0.25968 0.26130 Eigenvalues --- 0.26672 0.26853 0.26935 0.27366 0.27498 Eigenvalues --- 0.27676 0.27729 0.27841 0.28051 0.28364 Eigenvalues --- 0.28614 0.29488 0.29679 0.30183 0.30397 Eigenvalues --- 0.30515 0.30566 0.30652 0.30725 0.30763 Eigenvalues --- 0.30817 0.30841 0.30871 0.30895 0.30963 Eigenvalues --- 0.31020 0.31107 0.31144 0.31150 0.31182 Eigenvalues --- 0.31191 0.31508 0.31512 0.31593 0.31703 Eigenvalues --- 0.31761 0.31797 0.31886 0.31917 0.31932 Eigenvalues --- 0.31946 0.31984 0.32547 0.33225 0.33509 Eigenvalues --- 0.33715 0.35512 0.36172 0.37231 0.37930 Eigenvalues --- 0.38211 0.38441 0.39297 0.40010 0.40363 Eigenvalues --- 0.40768 0.41272 0.41303 0.41517 0.41640 Eigenvalues --- 0.42284 0.42582 0.42807 0.43195 0.43331 Eigenvalues --- 0.43503 0.43942 0.44152 0.44250 0.44668 Eigenvalues --- 0.44871 0.45913 0.46708 0.47572 0.48151 Eigenvalues --- 0.51298 0.52148 0.52698 0.52929 0.53125 Eigenvalues --- 0.53282 0.53359 0.53634 0.53677 0.53921 Eigenvalues --- 0.54019 0.54060 0.54388 0.54435 0.54919 Eigenvalues --- 0.56006 0.77897 0.89537 0.89883 0.90092 Eigenvalues --- 0.92036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-8.01203123D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.38D-07 SmlDif= 1.00D-05 RMS Error= 0.2697747785D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.92496 0.21666 -0.10363 -0.02812 -0.00987 Iteration 1 RMS(Cart)= 0.00058505 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 3.06D-03 DCOld= 1.00D+10 DXMaxT= 2.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53839 -0.00001 0.00000 -0.00002 -0.00002 2.53836 R2 2.59079 0.00001 0.00001 0.00003 0.00003 2.59083 R3 2.85355 -0.00001 -0.00001 -0.00003 -0.00004 2.85352 R4 2.89091 -0.00001 0.00000 -0.00004 -0.00004 2.89088 R5 2.07021 -0.00001 0.00000 -0.00002 -0.00002 2.07019 R6 2.77171 0.00001 -0.00002 0.00001 0.00000 2.77170 R7 2.60968 -0.00002 0.00001 -0.00002 -0.00001 2.60968 R8 2.90743 0.00000 0.00001 0.00002 0.00003 2.90746 R9 2.06451 -0.00001 0.00000 -0.00002 -0.00002 2.06449 R10 2.66995 0.00001 0.00000 0.00002 0.00002 2.66997 R11 2.84491 -0.00001 0.00000 -0.00001 -0.00001 2.84490 R12 2.07785 0.00000 0.00000 -0.00002 -0.00002 2.07782 R13 2.70864 0.00001 0.00000 0.00003 0.00004 2.70868 R14 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R15 2.71789 0.00001 -0.00001 -0.00003 -0.00004 2.71785 R16 1.83542 0.00000 0.00000 0.00000 0.00000 1.83542 R17 1.83338 0.00000 0.00000 0.00000 0.00000 1.83338 R18 2.54203 -0.00001 0.00001 0.00004 0.00005 2.54207 R19 2.28732 -0.00002 0.00000 -0.00003 -0.00003 2.28729 R20 2.72343 0.00000 0.00001 0.00003 0.00004 2.72348 R21 2.06170 0.00000 0.00000 -0.00001 -0.00001 2.06169 R22 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R23 2.06779 -0.00001 0.00000 -0.00003 -0.00003 2.06776 R24 2.89386 0.00000 0.00000 -0.00001 -0.00001 2.89385 R25 2.08210 0.00000 0.00000 -0.00002 -0.00001 2.08209 R26 2.69648 -0.00001 0.00001 0.00003 0.00004 2.69652 R27 2.88556 0.00000 0.00000 0.00001 0.00000 2.88556 R28 2.91389 0.00000 -0.00001 -0.00004 -0.00004 2.91385 R29 2.06472 0.00000 0.00000 -0.00003 -0.00003 2.06468 R30 2.65460 0.00002 -0.00002 0.00011 0.00009 2.65469 R31 2.70468 -0.00004 0.00003 -0.00009 -0.00006 2.70462 R32 2.91757 0.00000 -0.00001 0.00000 -0.00001 2.91756 R33 2.06694 0.00000 0.00000 -0.00002 -0.00001 2.06692 R34 2.67440 0.00001 -0.00001 0.00000 -0.00001 2.67439 R35 2.90731 0.00000 0.00000 0.00001 0.00001 2.90732 R36 2.07461 -0.00001 0.00001 -0.00002 -0.00002 2.07459 R37 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R38 2.06840 0.00000 0.00000 -0.00002 -0.00001 2.06839 R39 2.71880 -0.00002 0.00000 -0.00009 -0.00009 2.71871 R40 1.83721 0.00000 0.00000 0.00000 0.00000 1.83721 R41 1.84124 0.00000 0.00000 0.00000 0.00000 1.84125 R42 2.52366 -0.00001 0.00000 -0.00001 -0.00001 2.52365 R43 2.29435 -0.00001 0.00000 -0.00001 -0.00001 2.29434 R44 2.72429 0.00000 0.00000 -0.00001 -0.00001 2.72428 R45 2.06515 0.00000 0.00000 -0.00001 -0.00001 2.06515 R46 2.06467 0.00000 0.00000 -0.00002 -0.00001 2.06465 R47 2.05898 -0.00001 0.00000 -0.00002 -0.00001 2.05897 R48 2.90871 -0.00002 0.00001 -0.00008 -0.00008 2.90864 R49 2.07081 -0.00001 0.00000 -0.00001 -0.00001 2.07080 R50 2.70042 0.00000 0.00000 0.00003 0.00003 2.70044 R51 2.87517 0.00000 0.00000 -0.00003 -0.00003 2.87514 R52 2.93357 -0.00001 -0.00003 -0.00009 -0.00012 2.93345 R53 2.06470 0.00000 0.00000 -0.00001 -0.00001 2.06469 R54 2.69572 0.00002 0.00000 0.00004 0.00004 2.69576 R55 2.66021 -0.00002 0.00001 -0.00005 -0.00004 2.66017 R56 2.89599 0.00000 0.00001 0.00001 0.00002 2.89601 R57 2.07528 -0.00001 0.00000 -0.00001 -0.00001 2.07526 R58 2.67177 -0.00001 0.00001 0.00000 0.00001 2.67178 R59 2.95650 0.00000 0.00004 0.00009 0.00013 2.95663 R60 2.07188 -0.00001 0.00001 -0.00002 -0.00002 2.07186 R61 2.68937 0.00001 -0.00001 -0.00001 -0.00002 2.68935 R62 2.06230 -0.00001 0.00000 -0.00001 -0.00001 2.06229 R63 2.69858 0.00000 0.00002 0.00001 0.00003 2.69861 R64 1.84030 0.00001 -0.00001 0.00000 -0.00001 1.84029 R65 1.83815 -0.00001 0.00001 0.00001 0.00001 1.83816 R66 2.53057 -0.00001 0.00001 -0.00003 -0.00002 2.53054 R67 2.29120 -0.00002 0.00001 0.00000 0.00001 2.29121 R68 2.73814 0.00000 0.00000 0.00007 0.00007 2.73821 R69 2.06357 0.00000 0.00000 -0.00003 -0.00003 2.06354 R70 2.06345 0.00000 0.00001 -0.00001 0.00000 2.06344 R71 2.05927 -0.00001 0.00000 -0.00003 -0.00003 2.05924 R72 2.92556 0.00001 0.00000 0.00001 0.00001 2.92557 R73 2.07140 0.00000 0.00000 0.00000 0.00000 2.07139 R74 2.70378 -0.00001 0.00000 -0.00001 -0.00001 2.70377 R75 2.92278 0.00001 0.00000 -0.00005 -0.00005 2.92273 R76 2.91563 -0.00001 0.00002 0.00006 0.00008 2.91571 R77 2.07137 -0.00001 0.00000 -0.00004 -0.00003 2.07133 R78 2.75590 -0.00001 0.00000 0.00002 0.00002 2.75592 R79 2.59402 0.00001 -0.00002 0.00003 0.00001 2.59402 R80 2.90836 0.00000 0.00002 -0.00001 0.00001 2.90837 R81 2.07732 0.00000 -0.00002 0.00001 -0.00001 2.07731 R82 2.68895 -0.00001 0.00004 -0.00012 -0.00009 2.68886 R83 2.90255 0.00001 0.00001 0.00002 0.00004 2.90259 R84 2.07138 0.00000 0.00000 -0.00002 -0.00002 2.07136 R85 2.67329 0.00000 -0.00001 -0.00001 -0.00002 2.67326 R86 2.07162 0.00000 0.00000 -0.00002 -0.00002 2.07159 R87 1.84393 0.00000 0.00001 0.00001 0.00002 1.84395 R88 1.83464 0.00003 -0.00003 0.00004 0.00002 1.83465 R89 1.85070 0.00001 -0.00001 0.00001 0.00000 1.85070 R90 2.53132 0.00001 0.00000 0.00002 0.00002 2.53134 R91 2.28615 -0.00001 0.00000 -0.00002 -0.00002 2.28613 R92 1.85867 -0.00001 0.00000 -0.00002 -0.00002 1.85866 A1 2.15981 0.00000 0.00000 -0.00003 -0.00002 2.15978 A2 2.10571 0.00002 0.00001 0.00011 0.00012 2.10583 A3 2.01608 -0.00002 -0.00002 -0.00009 -0.00010 2.01598 A4 1.92427 0.00000 -0.00001 -0.00001 -0.00002 1.92425 A5 1.90769 0.00000 0.00001 -0.00006 -0.00005 1.90764 A6 1.92473 0.00000 0.00000 0.00009 0.00010 1.92483 A7 1.87659 0.00000 0.00000 0.00003 0.00003 1.87663 A8 1.96346 0.00000 0.00000 0.00001 0.00002 1.96347 A9 1.86490 0.00000 -0.00001 -0.00008 -0.00008 1.86482 A10 1.89115 0.00000 0.00001 0.00002 0.00003 1.89117 A11 1.88881 0.00000 0.00000 0.00002 0.00002 1.88882 A12 1.96421 0.00000 0.00000 0.00000 0.00000 1.96421 A13 1.90155 0.00000 0.00000 -0.00006 -0.00005 1.90149 A14 1.95276 0.00000 -0.00001 -0.00002 -0.00003 1.95273 A15 1.86351 0.00000 0.00000 0.00004 0.00004 1.86355 A16 1.92007 0.00000 0.00000 0.00006 0.00006 1.92014 A17 1.87557 0.00000 0.00000 -0.00006 -0.00006 1.87550 A18 1.85827 0.00000 0.00001 0.00001 0.00002 1.85829 A19 1.91401 0.00000 0.00000 0.00002 0.00002 1.91403 A20 1.96555 0.00000 -0.00001 -0.00004 -0.00005 1.96550 A21 1.92761 0.00000 0.00000 0.00001 0.00001 1.92762 A22 2.12973 0.00000 0.00000 0.00001 0.00000 2.12973 A23 2.05434 0.00000 0.00000 0.00001 0.00001 2.05435 A24 2.09885 0.00000 0.00000 -0.00001 -0.00001 2.09884 A25 2.02334 0.00000 0.00001 -0.00004 -0.00003 2.02331 A26 2.05986 0.00001 0.00000 0.00002 0.00002 2.05988 A27 1.88664 0.00000 0.00001 -0.00001 0.00000 1.88665 A28 1.88735 0.00000 0.00000 0.00000 0.00000 1.88735 A29 2.09017 -0.00004 -0.00002 -0.00016 -0.00019 2.08999 A30 2.09992 0.00002 0.00000 0.00007 0.00007 2.09999 A31 2.09303 0.00002 0.00002 0.00010 0.00011 2.09315 A32 2.15218 -0.00004 -0.00003 -0.00019 -0.00022 2.15196 A33 1.93126 -0.00001 0.00001 -0.00006 -0.00006 1.93121 A34 1.83167 0.00001 0.00001 0.00007 0.00009 1.83176 A35 1.94333 0.00001 0.00000 0.00002 0.00002 1.94335 A36 1.92412 0.00001 -0.00001 0.00000 -0.00001 1.92411 A37 1.92618 -0.00001 0.00001 0.00000 0.00001 1.92619 A38 1.90510 0.00000 -0.00001 -0.00004 -0.00004 1.90506 A39 1.89327 0.00000 0.00002 0.00001 0.00003 1.89331 A40 1.94140 0.00001 0.00000 -0.00003 -0.00003 1.94137 A41 1.94865 0.00000 0.00000 0.00002 0.00002 1.94866 A42 1.91621 0.00000 -0.00001 -0.00001 -0.00002 1.91619 A43 1.85613 0.00000 0.00001 0.00002 0.00002 1.85616 A44 1.90612 0.00000 -0.00001 -0.00001 -0.00002 1.90610 A45 1.93558 0.00000 0.00001 0.00004 0.00005 1.93564 A46 1.98485 0.00000 0.00000 -0.00004 -0.00004 1.98481 A47 1.84640 0.00001 -0.00002 0.00004 0.00002 1.84642 A48 1.84083 0.00000 0.00001 -0.00006 -0.00005 1.84078 A49 1.90390 0.00000 0.00002 0.00008 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-0.00007 -1.45093 D179 0.67108 0.00000 0.00002 -0.00004 -0.00002 0.67106 D180 -3.08928 0.00000 0.00004 -0.00006 -0.00002 -3.08930 D181 0.04100 -0.00001 0.00007 -0.00002 0.00005 0.04105 D182 -1.00399 0.00000 0.00023 0.00035 0.00058 -1.00341 D183 1.10875 0.00000 0.00021 0.00030 0.00051 1.10926 D184 -3.09263 0.00000 0.00020 0.00029 0.00049 -3.09213 D185 -2.57205 0.00000 -0.00018 0.00016 -0.00002 -2.57207 D186 1.59064 -0.00001 -0.00019 0.00021 0.00002 1.59065 D187 -0.49565 -0.00001 -0.00018 0.00018 -0.00001 -0.49566 D188 1.69046 0.00001 -0.00018 0.00029 0.00012 1.69058 D189 -0.43003 0.00000 -0.00019 0.00034 0.00015 -0.42988 D190 -2.51632 0.00000 -0.00018 0.00031 0.00013 -2.51619 D191 -0.51398 0.00001 -0.00019 0.00015 -0.00004 -0.51402 D192 -2.63448 0.00000 -0.00020 0.00020 0.00000 -2.63448 D193 1.56242 0.00000 -0.00019 0.00017 -0.00003 1.56240 D194 -0.68265 -0.00001 0.00017 -0.00039 -0.00022 -0.68287 D195 -2.73472 -0.00001 0.00019 -0.00032 -0.00013 -2.73485 D196 1.54993 0.00001 0.00017 -0.00019 -0.00002 1.54991 D197 2.45465 -0.00001 -0.00024 -0.00061 -0.00085 2.45380 D198 -0.71651 -0.00002 -0.00006 -0.00096 -0.00102 -0.71753 D199 -1.75763 0.00001 -0.00027 -0.00059 -0.00085 -1.75849 D200 1.35439 -0.00001 -0.00009 -0.00094 -0.00103 1.35337 D201 0.22091 -0.00001 -0.00025 -0.00075 -0.00099 0.21992 D202 -2.95025 -0.00002 -0.00007 -0.00109 -0.00116 -2.95142 D203 1.60154 0.00001 -0.00029 0.00078 0.00050 1.60204 D204 -0.49434 0.00000 -0.00027 0.00078 0.00051 -0.49383 D205 -2.56744 0.00000 -0.00028 0.00076 0.00049 -2.56695 D206 -0.46216 0.00000 -0.00028 0.00075 0.00047 -0.46169 D207 -2.55804 0.00000 -0.00027 0.00075 0.00048 -2.55756 D208 1.65204 0.00000 -0.00027 0.00073 0.00046 1.65250 D209 -2.56670 0.00001 -0.00028 0.00077 0.00049 -2.56621 D210 1.62061 0.00000 -0.00027 0.00077 0.00050 1.62111 D211 -0.45249 0.00000 -0.00027 0.00075 0.00048 -0.45202 D212 1.17498 0.00001 0.00008 -0.00020 -0.00013 1.17486 D213 -0.91247 0.00000 0.00006 -0.00023 -0.00017 -0.91264 D214 -2.95136 -0.00001 0.00006 -0.00026 -0.00021 -2.95156 D215 0.56816 0.00000 -0.00010 0.00032 0.00022 0.56838 D216 2.70158 0.00001 -0.00009 0.00031 0.00023 2.70181 D217 -1.54611 0.00002 -0.00008 0.00035 0.00028 -1.54584 D218 -0.60552 0.00000 0.00026 -0.00076 -0.00050 -0.60602 D219 1.42580 -0.00001 0.00023 -0.00080 -0.00057 1.42523 D220 -2.85011 -0.00001 0.00024 -0.00082 -0.00058 -2.85069 D221 1.48145 0.00000 0.00024 -0.00076 -0.00051 1.48094 D222 -2.77042 0.00000 0.00022 -0.00079 -0.00058 -2.77099 D223 -0.76314 -0.00001 0.00022 -0.00081 -0.00059 -0.76373 D224 -2.68772 0.00000 0.00024 -0.00074 -0.00050 -2.68822 D225 -0.65640 0.00000 0.00021 -0.00078 -0.00056 -0.65697 D226 1.35087 -0.00001 0.00022 -0.00079 -0.00057 1.35030 D227 -2.98320 -0.00001 -0.00075 0.00196 0.00121 -2.98198 D228 -0.85795 0.00000 -0.00074 0.00195 0.00121 -0.85674 D229 1.24676 0.00000 -0.00074 0.00195 0.00121 1.24797 D230 -1.01180 0.00001 -0.00004 0.00024 0.00020 -1.01160 D231 1.07407 0.00000 -0.00003 0.00021 0.00018 1.07426 D232 -3.12734 0.00000 -0.00003 0.00023 0.00020 -3.12715 D233 -3.03978 0.00001 -0.00001 0.00025 0.00024 -3.03954 D234 -0.95391 0.00000 0.00000 0.00022 0.00022 -0.95368 D235 1.12786 0.00000 0.00000 0.00024 0.00024 1.12810 D236 1.20175 0.00002 0.00000 0.00018 0.00018 1.20193 D237 -2.99556 0.00001 0.00001 0.00015 0.00016 -2.99539 D238 -0.91379 0.00000 0.00001 0.00017 0.00018 -0.91361 D239 1.09750 0.00000 -0.00006 -0.00028 -0.00033 1.09717 D240 -1.11249 -0.00001 -0.00009 -0.00022 -0.00031 -1.11280 D241 3.11579 0.00000 -0.00007 -0.00028 -0.00035 3.11545 D242 -0.01189 -0.00002 0.00008 -0.00049 -0.00042 -0.01230 D243 -3.12422 -0.00001 -0.00010 -0.00015 -0.00025 -3.12446 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003057 0.001800 NO RMS Displacement 0.000585 0.001200 YES Predicted change in Energy=-1.786150D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:55:32 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 -7.359677 0.813739 0.841131 2 6 0 -5.549337 -0.035763 -0.496919 3 6 0 -6.366275 0.363027 -1.727294 4 6 0 -7.839770 0.004531 -1.467563 5 6 0 -8.256617 0.492939 -0.105910 6 1 0 -6.005070 -0.216847 -2.579819 7 1 0 -8.441920 0.504003 -2.240172 8 1 0 -9.307790 0.618721 0.131568 9 1 0 -5.707755 -1.094283 -0.263344 10 8 0 -6.002525 0.744284 0.659550 11 8 0 -4.216126 0.269471 -0.687936 12 8 0 -6.207425 1.725867 -2.064464 13 1 0 -6.442772 2.258407 -1.287060 14 8 0 -7.940524 -1.419420 -1.597051 15 1 0 -8.794813 -1.696361 -1.229964 16 6 0 -7.810162 1.361335 2.174304 17 8 0 -7.098223 1.089031 3.282717 18 8 0 -8.800631 2.053167 2.247555 19 6 0 -6.172573 -0.011491 3.378044 20 1 0 -5.169203 0.303432 3.087607 21 1 0 -6.187577 -0.301843 4.430392 22 1 0 -6.497358 -0.859171 2.767099 23 6 0 -2.245280 -1.120690 -0.774808 24 6 0 -0.864275 0.813572 -0.960991 25 6 0 -1.724349 1.608618 0.041882 26 6 0 -2.509296 0.659347 0.972683 27 6 0 -3.244984 -0.400498 0.134570 28 1 0 -1.513761 -1.647591 -0.141401 29 1 0 -2.443745 2.196816 -0.535025 30 1 0 -1.795402 0.141154 1.626175 31 1 0 -3.739242 -1.125064 0.789354 32 1 0 -0.477357 1.466979 -1.746543 33 8 0 -1.569179 -0.200482 -1.630526 34 8 0 0.232507 0.290630 -0.204681 35 8 0 -0.927113 2.536343 0.753643 36 1 0 -0.194663 2.030106 1.144068 37 8 0 -3.382860 1.351689 1.838001 38 1 0 -4.171711 1.601985 1.323786 39 6 0 -2.926579 -2.190252 -1.625405 40 8 0 -2.222981 -2.491066 -2.719894 41 8 0 -3.957251 -2.739395 -1.293407 42 6 0 -2.783365 -3.526998 -3.551221 43 1 0 -2.857580 -4.463764 -2.993335 44 1 0 -3.777097 -3.236481 -3.900213 45 1 0 -2.093741 -3.628291 -4.388656 46 6 0 2.599146 0.562281 -0.627295 47 6 0 3.710771 -1.156757 0.564287 48 6 0 3.007175 -2.105217 -0.443212 49 6 0 1.521693 -1.745660 -0.555557 50 6 0 1.332567 -0.246292 -0.960577 51 1 0 3.342397 0.378420 -1.411254 52 1 0 3.083084 -3.123553 -0.039187 53 1 0 1.067420 -2.379401 -1.326313 54 1 0 1.117949 -0.167160 -2.027650 55 1 0 3.642403 -1.554344 1.579667 56 8 0 3.103609 0.131977 0.638579 57 8 0 5.054908 -1.033750 0.164555 58 8 0 3.569406 -2.033424 -1.738474 59 1 0 4.493570 -2.329479 -1.657030 60 8 0 0.919877 -2.029107 0.702543 61 1 0 0.458784 -1.215246 0.969367 62 6 0 2.284972 2.050874 -0.641998 63 8 0 2.475537 2.659214 0.535632 64 8 0 1.887981 2.596927 -1.649107 65 6 0 2.117730 4.063080 0.562757 66 1 0 2.678329 4.610982 -0.197475 67 1 0 1.045719 4.166882 0.382973 68 1 0 2.381346 4.404414 1.563482 69 6 0 7.402072 -1.434493 0.582829 70 6 0 7.492238 0.781415 -0.378939 71 6 0 6.585623 1.416839 0.695730 72 6 0 6.208808 0.400418 1.788228 73 6 0 6.045279 -1.006073 1.193006 74 1 0 7.968805 -1.964994 1.356711 75 1 0 5.669402 1.775702 0.205690 76 1 0 7.051906 0.359064 2.487472 77 1 0 5.762930 -1.712184 1.982580 78 1 0 6.882245 0.381870 -1.197298 79 8 0 8.230713 -0.328536 0.212247 80 8 0 8.398517 1.664068 -0.911747 81 1 0 8.634862 2.286801 -0.198667 82 8 0 7.298282 2.511967 1.259125 83 1 0 6.792578 2.817875 2.029351 84 8 0 5.101650 0.849322 2.545765 85 1 0 4.331648 0.921694 1.944946 86 6 0 7.253629 -2.410508 -0.607739 87 8 0 8.118091 -2.168228 -1.601892 88 8 0 6.461355 -3.324371 -0.634032 89 1 0 8.652350 -1.389446 -1.327205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1287376 0.0229200 0.0212432 Leave Link 202 at Sat Mar 29 19:55:32 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 7753.8978763529 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 19:55:32 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= 1.02D-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= 712 712 712 712 712 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:55:34 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 19:55:34 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_Geom9-213031/Gau-37574.chk" B after Tr= 0.000023 0.000072 -0.000008 Rot= 1.000000 0.000011 0.000002 0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 19:55:36 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= -2856.97585916966 DIIS: error= 3.24D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97585916966 IErMin= 1 ErrMin= 3.24D-05 ErrMax= 3.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 2.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.390 Goal= None Shift= 0.000 RMSDP=3.03D-06 MaxDP=2.84D-04 OVMax= 3.57D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.03D-06 CP: 1.00D+00 E= -2856.97586292433 Delta-E= -0.000003754671 Rises=F Damp=F DIIS: error= 5.67D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97586292433 IErMin= 2 ErrMin= 5.67D-06 ErrMax= 5.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-08 BMatP= 2.04D-06 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=6.67D-07 MaxDP=5.76D-05 DE=-3.75D-06 OVMax= 8.38D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 6.41D-07 CP: 1.00D+00 1.06D+00 E= -2856.97586291625 Delta-E= 0.000000008078 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97586292433 IErMin= 2 ErrMin= 5.67D-06 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-08 BMatP= 5.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-01 0.636D+00 0.410D+00 Coeff: -0.464D-01 0.636D+00 0.410D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.83D-07 MaxDP=4.81D-05 DE= 8.08D-09 OVMax= 7.67D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.94D-07 CP: 1.00D+00 1.08D+00 4.93D-01 E= -2856.97586298578 Delta-E= -0.000000069524 Rises=F Damp=F DIIS: error= 3.22D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97586298578 IErMin= 4 ErrMin= 3.22D-06 ErrMax= 3.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-09 BMatP= 5.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-01 0.222D+00 0.229D+00 0.568D+00 Coeff: -0.191D-01 0.222D+00 0.229D+00 0.568D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=9.87D-08 MaxDP=1.38D-05 DE=-6.95D-08 OVMax= 2.38D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.02D-08 CP: 1.00D+00 1.08D+00 5.22D-01 6.64D-01 E= -2856.97586298966 Delta-E= -0.000000003882 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97586298966 IErMin= 5 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-10 BMatP= 5.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.698D-02 0.733D-01 0.998D-01 0.350D+00 0.484D+00 Coeff: -0.698D-02 0.733D-01 0.998D-01 0.350D+00 0.484D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.70D-08 MaxDP=4.24D-06 DE=-3.88D-09 OVMax= 7.15D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.22D-08 CP: 1.00D+00 1.08D+00 5.33D-01 7.29D-01 6.30D-01 E= -2856.97586299021 Delta-E= -0.000000000553 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97586299021 IErMin= 6 ErrMin= 1.57D-07 ErrMax= 1.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-11 BMatP= 9.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.848D-03 0.565D-02 0.184D-01 0.974D-01 0.242D+00 0.638D+00 Coeff: -0.848D-03 0.565D-02 0.184D-01 0.974D-01 0.242D+00 0.638D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=9.69D-07 DE=-5.53D-10 OVMax= 1.49D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 6.96D-09 CP: 1.00D+00 1.08D+00 5.38D-01 7.43D-01 6.85D-01 CP: 7.01D-01 E= -2856.97586299028 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 6.65D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97586299028 IErMin= 7 ErrMin= 6.65D-08 ErrMax= 6.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-12 BMatP= 6.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-03-0.540D-02-0.895D-03 0.167D-01 0.847D-01 0.361D+00 Coeff-Com: 0.544D+00 Coeff: 0.298D-03-0.540D-02-0.895D-03 0.167D-01 0.847D-01 0.361D+00 Coeff: 0.544D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.20D-09 MaxDP=5.37D-07 DE=-6.73D-11 OVMax= 8.68D-07 SCF Done: E(RB3LYP) = -2856.97586299 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0086 KE= 2.832509408192D+03 PE=-2.219931884406D+04 EE= 8.755935696521D+03 Leave Link 502 at Sat Mar 29 19:57:47 2014, MaxMem= 1048576000 cpu: 1044.3 (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 19:57:48 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 19:57:48 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 19:58:42 2014, MaxMem= 1048576000 cpu: 432.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.61501278D-01-8.76737704D-01 5.24332101D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014175 -0.000007999 -0.000001557 2 6 0.000010067 -0.000004919 -0.000010017 3 6 0.000008178 0.000004225 0.000007396 4 6 -0.000000630 -0.000001910 0.000002265 5 6 0.000005535 0.000002097 -0.000000802 6 1 0.000002414 -0.000002704 0.000003435 7 1 -0.000001420 0.000005488 0.000000580 8 1 -0.000000166 -0.000002607 -0.000001553 9 1 -0.000000786 0.000000270 -0.000002118 10 8 0.000002587 0.000012028 0.000012315 11 8 -0.000027310 -0.000001030 -0.000012959 12 8 -0.000017325 0.000002842 -0.000006628 13 1 0.000015559 -0.000002436 0.000004980 14 8 0.000003795 0.000002875 0.000001478 15 1 -0.000001578 -0.000000912 -0.000002926 16 6 0.000002371 0.000012452 0.000000311 17 8 0.000027060 0.000008397 -0.000013727 18 8 -0.000004634 -0.000011290 0.000007328 19 6 -0.000026052 -0.000008094 0.000007382 20 1 -0.000000009 0.000011992 -0.000013191 21 1 -0.000006456 -0.000001206 0.000001128 22 1 0.000007266 0.000003635 -0.000006443 23 6 0.000007944 0.000033635 -0.000016615 24 6 0.000019747 -0.000033852 0.000025891 25 6 -0.000013209 0.000010892 -0.000012776 26 6 -0.000002682 -0.000008974 0.000004497 27 6 -0.000001410 0.000002540 0.000005940 28 1 -0.000003980 -0.000003553 0.000001102 29 1 -0.000001845 -0.000000361 -0.000002166 30 1 -0.000000947 -0.000000166 -0.000001002 31 1 0.000003601 -0.000002773 0.000001407 32 1 0.000011190 0.000006201 0.000001683 33 8 -0.000018433 -0.000017329 -0.000001014 34 8 -0.000003482 0.000044105 -0.000009565 35 8 0.000010137 0.000005115 0.000010159 36 1 0.000002943 -0.000002234 0.000005100 37 8 0.000011442 0.000002679 -0.000004556 38 1 -0.000002776 -0.000006481 0.000008067 39 6 0.000025661 -0.000031281 0.000029682 40 8 -0.000008932 0.000009972 -0.000002481 41 8 -0.000010588 0.000007825 -0.000015256 42 6 -0.000002225 -0.000001105 -0.000003810 43 1 0.000000644 0.000000288 0.000001071 44 1 -0.000000268 0.000000321 0.000000404 45 1 0.000000140 0.000000605 0.000000260 46 6 0.000024328 -0.000014979 0.000018381 47 6 0.000010431 0.000009958 0.000023251 48 6 -0.000012487 -0.000007469 -0.000017632 49 6 0.000013729 0.000013678 -0.000030800 50 6 -0.000002358 -0.000032961 0.000004175 51 1 -0.000005058 0.000001491 -0.000005143 52 1 0.000004912 -0.000000657 0.000001548 53 1 -0.000006306 0.000000682 0.000005171 54 1 0.000006511 0.000000342 0.000000029 55 1 0.000003294 0.000005453 0.000001742 56 8 -0.000010172 0.000001808 -0.000004282 57 8 0.000011943 -0.000019169 -0.000004095 58 8 -0.000023016 0.000003797 0.000003970 59 1 0.000009727 -0.000000663 0.000002885 60 8 -0.000004649 0.000007504 0.000005963 61 1 0.000002829 -0.000012781 -0.000001396 62 6 -0.000016258 0.000024699 -0.000042348 63 8 -0.000003483 0.000008838 0.000005524 64 8 0.000002421 -0.000010533 0.000025278 65 6 -0.000014340 -0.000023161 -0.000003415 66 1 0.000008572 0.000001192 0.000001197 67 1 0.000002272 0.000005530 -0.000002758 68 1 0.000004060 0.000002062 -0.000000289 69 6 0.000005777 -0.000010571 0.000024958 70 6 -0.000020020 -0.000003133 0.000023003 71 6 0.000000390 -0.000022646 -0.000019437 72 6 0.000021712 0.000010614 -0.000028059 73 6 -0.000009912 0.000026869 -0.000004587 74 1 0.000000135 -0.000004546 -0.000005106 75 1 -0.000005636 -0.000001960 -0.000001466 76 1 -0.000000581 -0.000003665 0.000007190 77 1 0.000001927 -0.000001750 0.000002167 78 1 0.000000436 0.000003628 -0.000005491 79 8 -0.000007327 0.000022180 -0.000010140 80 8 -0.000000164 0.000012097 0.000006006 81 1 0.000001004 -0.000020016 -0.000002012 82 8 0.000027082 -0.000000948 -0.000007411 83 1 -0.000022893 0.000013758 0.000020296 84 8 0.000007021 -0.000002122 0.000020381 85 1 -0.000010943 -0.000003279 0.000000199 86 6 -0.000016434 0.000003078 -0.000005866 87 8 0.000000735 -0.000003075 -0.000015783 88 8 -0.000002157 -0.000001707 0.000001450 89 1 0.000015981 -0.000014734 0.000010053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044105 RMS 0.000011802 Leave Link 716 at Sat Mar 29 19:58:42 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 0.000040856 RMS 0.000008078 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 = .80777D-05 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 26 27 28 29 30 31 32 33 34 35 DE= -1.28D-07 DEPred=-1.79D-07 R= 7.17D-01 Trust test= 7.17D-01 RLast= 6.65D-03 DXMaxT set to 2.87D-01 ITU= 0 0 0 1 0 1 -1 1 1 -1 1 -1 1 1 1 1 0 1 0 1 ITU= 1 0 0 0 -1 1 1 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00152 0.00162 0.00251 0.00384 0.00515 Eigenvalues --- 0.00535 0.00562 0.00575 0.00632 0.00657 Eigenvalues --- 0.00685 0.00736 0.00896 0.00912 0.01050 Eigenvalues --- 0.01194 0.01277 0.01280 0.01372 0.01403 Eigenvalues --- 0.01429 0.01472 0.01492 0.01517 0.01540 Eigenvalues --- 0.01572 0.01617 0.01720 0.01736 0.01831 Eigenvalues --- 0.01901 0.02018 0.02129 0.02227 0.02276 Eigenvalues --- 0.02346 0.02791 0.02854 0.02946 0.03036 Eigenvalues --- 0.03306 0.03638 0.03655 0.03815 0.03976 Eigenvalues --- 0.04105 0.04365 0.04416 0.04443 0.04499 Eigenvalues --- 0.04550 0.04649 0.04744 0.04797 0.04862 Eigenvalues --- 0.04900 0.04932 0.05031 0.05060 0.05160 Eigenvalues --- 0.05218 0.05250 0.05267 0.05434 0.05474 Eigenvalues --- 0.05598 0.05692 0.05703 0.05786 0.05843 Eigenvalues --- 0.05946 0.06156 0.06263 0.06282 0.06501 Eigenvalues --- 0.06561 0.06647 0.06680 0.06787 0.06836 Eigenvalues --- 0.06968 0.07073 0.07100 0.07190 0.07339 Eigenvalues --- 0.07444 0.07461 0.07696 0.07943 0.08081 Eigenvalues --- 0.08447 0.08551 0.08725 0.09195 0.09494 Eigenvalues --- 0.09725 0.09849 0.10024 0.10208 0.10242 Eigenvalues --- 0.10364 0.10695 0.10757 0.10795 0.10943 Eigenvalues --- 0.11684 0.11858 0.12162 0.12470 0.12706 Eigenvalues --- 0.13667 0.15026 0.15294 0.15572 0.15767 Eigenvalues --- 0.15873 0.15943 0.15962 0.15978 0.15989 Eigenvalues --- 0.16000 0.16003 0.16012 0.16013 0.16030 Eigenvalues --- 0.16053 0.16096 0.16108 0.16211 0.16225 Eigenvalues --- 0.16373 0.16566 0.16742 0.16957 0.17010 Eigenvalues --- 0.17328 0.17851 0.17961 0.18687 0.18854 Eigenvalues --- 0.19166 0.19514 0.19903 0.20076 0.20234 Eigenvalues --- 0.20677 0.20912 0.21094 0.21373 0.21979 Eigenvalues --- 0.22389 0.23261 0.23607 0.23909 0.24455 Eigenvalues --- 0.24747 0.24950 0.25015 0.25043 0.25153 Eigenvalues --- 0.25242 0.25402 0.25753 0.26040 0.26485 Eigenvalues --- 0.26680 0.26848 0.27223 0.27457 0.27648 Eigenvalues --- 0.27663 0.27841 0.27891 0.28059 0.28611 Eigenvalues --- 0.28669 0.29612 0.29660 0.30161 0.30434 Eigenvalues --- 0.30514 0.30556 0.30654 0.30726 0.30762 Eigenvalues --- 0.30809 0.30833 0.30868 0.30895 0.30964 Eigenvalues --- 0.31003 0.31111 0.31140 0.31151 0.31185 Eigenvalues --- 0.31200 0.31513 0.31534 0.31655 0.31711 Eigenvalues --- 0.31770 0.31809 0.31894 0.31931 0.31932 Eigenvalues --- 0.31946 0.31985 0.32529 0.33232 0.33525 Eigenvalues --- 0.33822 0.35533 0.36168 0.37503 0.37651 Eigenvalues --- 0.38219 0.38328 0.39420 0.40010 0.40366 Eigenvalues --- 0.40776 0.41265 0.41403 0.41496 0.41919 Eigenvalues --- 0.42275 0.42592 0.42805 0.43163 0.43219 Eigenvalues --- 0.43518 0.44097 0.44214 0.44263 0.44679 Eigenvalues --- 0.44947 0.45901 0.46677 0.47313 0.48587 Eigenvalues --- 0.50461 0.52136 0.52737 0.52915 0.53085 Eigenvalues --- 0.53279 0.53361 0.53641 0.53715 0.53922 Eigenvalues --- 0.54020 0.54060 0.54391 0.54417 0.54490 Eigenvalues --- 0.55492 0.77680 0.89534 0.89884 0.90112 Eigenvalues --- 0.91485 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-6.55946864D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.24D-06 SmlDif= 1.00D-05 RMS Error= 0.2318381507D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.83521 0.30597 -0.11074 -0.04627 0.01582 Iteration 1 RMS(Cart)= 0.00061051 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.25D-03 DCOld= 1.00D+10 DXMaxT= 2.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53836 -0.00001 0.00000 -0.00003 -0.00003 2.53834 R2 2.59083 0.00001 0.00000 0.00005 0.00004 2.59087 R3 2.85352 -0.00001 0.00000 -0.00004 -0.00004 2.85348 R4 2.89088 -0.00001 0.00000 -0.00005 -0.00005 2.89083 R5 2.07019 0.00000 0.00000 0.00000 0.00000 2.07019 R6 2.77170 0.00001 0.00000 0.00003 0.00003 2.77173 R7 2.60968 -0.00001 0.00001 -0.00003 -0.00002 2.60966 R8 2.90746 0.00000 0.00000 0.00003 0.00003 2.90749 R9 2.06449 0.00000 0.00001 -0.00001 0.00000 2.06449 R10 2.66997 0.00000 0.00000 0.00001 0.00001 2.66998 R11 2.84490 -0.00001 0.00000 -0.00002 -0.00002 2.84488 R12 2.07782 0.00000 0.00000 -0.00001 0.00000 2.07782 R13 2.70868 0.00000 0.00000 0.00003 0.00002 2.70870 R14 2.05031 0.00000 0.00000 0.00000 0.00001 2.05032 R15 2.71785 0.00002 0.00000 0.00000 0.00000 2.71785 R16 1.83542 0.00000 0.00000 0.00000 0.00000 1.83541 R17 1.83338 0.00000 0.00000 0.00000 0.00000 1.83338 R18 2.54207 -0.00002 0.00000 0.00003 0.00003 2.54210 R19 2.28729 0.00000 0.00000 -0.00002 -0.00002 2.28727 R20 2.72348 -0.00002 0.00000 0.00001 0.00001 2.72349 R21 2.06169 0.00001 0.00000 0.00001 0.00001 2.06170 R22 2.06315 0.00000 0.00000 0.00001 0.00001 2.06316 R23 2.06776 0.00000 0.00000 -0.00002 -0.00001 2.06775 R24 2.89385 0.00000 0.00000 -0.00002 -0.00003 2.89382 R25 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 R26 2.69652 -0.00002 0.00000 0.00001 0.00001 2.69653 R27 2.88556 0.00000 0.00000 0.00000 0.00000 2.88556 R28 2.91385 0.00001 0.00000 -0.00001 -0.00001 2.91383 R29 2.06468 0.00001 0.00000 0.00000 0.00000 2.06468 R30 2.65469 0.00001 0.00001 0.00007 0.00007 2.65477 R31 2.70462 -0.00003 0.00000 -0.00007 -0.00007 2.70455 R32 2.91756 0.00001 0.00000 0.00001 0.00001 2.91757 R33 2.06692 0.00000 0.00000 0.00000 0.00000 2.06693 R34 2.67439 0.00002 -0.00001 0.00001 0.00000 2.67439 R35 2.90732 0.00000 0.00001 -0.00001 0.00000 2.90732 R36 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 R37 2.66661 -0.00001 0.00000 -0.00001 -0.00001 2.66660 R38 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 R39 2.71871 0.00001 0.00000 -0.00005 -0.00005 2.71866 R40 1.83721 0.00001 0.00000 0.00001 0.00001 1.83722 R41 1.84125 0.00000 0.00000 0.00000 0.00000 1.84125 R42 2.52365 0.00000 0.00000 -0.00001 -0.00001 2.52364 R43 2.29434 0.00000 0.00000 0.00000 0.00000 2.29434 R44 2.72428 0.00000 0.00000 -0.00001 -0.00001 2.72427 R45 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R46 2.06465 0.00000 0.00000 -0.00001 0.00000 2.06465 R47 2.05897 0.00000 0.00000 -0.00001 0.00000 2.05897 R48 2.90864 -0.00001 0.00000 -0.00005 -0.00004 2.90859 R49 2.07080 0.00000 0.00001 -0.00001 0.00000 2.07080 R50 2.70044 0.00000 0.00000 0.00000 0.00000 2.70044 R51 2.87514 0.00001 -0.00001 0.00000 0.00000 2.87513 R52 2.93345 0.00002 0.00001 -0.00006 -0.00005 2.93340 R53 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R54 2.69576 0.00000 -0.00001 0.00004 0.00003 2.69579 R55 2.66017 0.00000 0.00001 -0.00004 -0.00003 2.66014 R56 2.89601 -0.00001 0.00000 0.00000 -0.00001 2.89600 R57 2.07526 0.00000 0.00000 0.00000 0.00000 2.07527 R58 2.67178 -0.00001 0.00000 0.00000 0.00000 2.67178 R59 2.95663 -0.00002 -0.00001 0.00006 0.00006 2.95669 R60 2.07186 0.00000 0.00001 -0.00001 -0.00001 2.07186 R61 2.68935 0.00001 -0.00001 0.00000 0.00000 2.68935 R62 2.06229 0.00000 0.00001 -0.00001 0.00000 2.06228 R63 2.69861 -0.00001 0.00000 0.00002 0.00002 2.69863 R64 1.84029 0.00001 0.00000 0.00000 0.00000 1.84029 R65 1.83816 -0.00001 0.00000 -0.00001 0.00000 1.83816 R66 2.53054 0.00000 0.00000 -0.00001 -0.00001 2.53053 R67 2.29121 -0.00003 0.00000 -0.00001 0.00000 2.29120 R68 2.73821 -0.00001 0.00000 0.00003 0.00003 2.73824 R69 2.06354 0.00000 0.00000 -0.00001 -0.00001 2.06354 R70 2.06344 0.00000 0.00001 0.00000 0.00000 2.06345 R71 2.05924 0.00000 0.00000 -0.00001 -0.00001 2.05923 R72 2.92557 -0.00001 0.00000 -0.00001 -0.00001 2.92555 R73 2.07139 0.00000 0.00001 0.00000 0.00000 2.07140 R74 2.70377 0.00001 0.00000 0.00001 0.00001 2.70378 R75 2.92273 0.00002 -0.00001 0.00000 -0.00001 2.92272 R76 2.91571 -0.00002 0.00002 0.00005 0.00006 2.91578 R77 2.07133 0.00000 0.00001 -0.00002 -0.00001 2.07132 R78 2.75592 0.00000 0.00000 0.00003 0.00003 2.75594 R79 2.59402 -0.00001 0.00000 -0.00001 -0.00001 2.59401 R80 2.90837 -0.00001 0.00000 -0.00004 -0.00004 2.90833 R81 2.07731 0.00001 0.00000 -0.00001 -0.00001 2.07730 R82 2.68886 0.00002 -0.00001 0.00000 -0.00001 2.68885 R83 2.90259 -0.00001 0.00000 0.00001 0.00001 2.90260 R84 2.07136 0.00000 0.00000 -0.00001 0.00000 2.07135 R85 2.67326 0.00001 0.00000 -0.00001 -0.00001 2.67326 R86 2.07159 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0.00001 0.00005 0.00027 0.00032 -1.45061 D179 0.67106 0.00001 0.00003 0.00030 0.00033 0.67139 D180 -3.08930 -0.00001 0.00007 -0.00017 -0.00010 -3.08940 D181 0.04105 -0.00001 0.00009 -0.00015 -0.00006 0.04099 D182 -1.00341 -0.00001 -0.00005 0.00048 0.00043 -1.00298 D183 1.10926 -0.00001 -0.00006 0.00046 0.00040 1.10966 D184 -3.09213 0.00000 -0.00006 0.00046 0.00040 -3.09173 D185 -2.57207 0.00001 0.00003 -0.00004 -0.00002 -2.57209 D186 1.59065 0.00000 0.00004 -0.00007 -0.00003 1.59062 D187 -0.49566 0.00000 0.00003 -0.00006 -0.00003 -0.49569 D188 1.69058 0.00001 0.00000 0.00000 0.00000 1.69057 D189 -0.42988 0.00000 0.00001 -0.00003 -0.00002 -0.42990 D190 -2.51619 0.00000 0.00000 -0.00002 -0.00002 -2.51621 D191 -0.51402 0.00001 0.00002 -0.00011 -0.00009 -0.51411 D192 -2.63448 -0.00001 0.00003 -0.00014 -0.00010 -2.63458 D193 1.56240 0.00000 0.00003 -0.00014 -0.00011 1.56229 D194 -0.68287 0.00001 0.00000 -0.00003 -0.00003 -0.68290 D195 -2.73485 0.00001 -0.00002 0.00002 0.00000 -2.73485 D196 1.54991 0.00000 -0.00003 0.00007 0.00004 1.54995 D197 2.45380 0.00001 0.00022 0.00064 0.00086 2.45466 D198 -0.71753 0.00000 0.00026 0.00059 0.00086 -0.71667 D199 -1.75849 0.00001 0.00021 0.00060 0.00081 -1.75767 D200 1.35337 0.00000 0.00026 0.00056 0.00081 1.35418 D201 0.21992 0.00002 0.00023 0.00060 0.00084 0.22075 D202 -2.95142 0.00002 0.00028 0.00056 0.00084 -2.95058 D203 1.60204 0.00001 -0.00004 0.00044 0.00040 1.60244 D204 -0.49383 0.00001 -0.00004 0.00045 0.00041 -0.49341 D205 -2.56695 0.00000 -0.00003 0.00038 0.00035 -2.56660 D206 -0.46169 0.00000 -0.00004 0.00035 0.00032 -0.46137 D207 -2.55756 0.00000 -0.00003 0.00036 0.00033 -2.55723 D208 1.65250 0.00000 -0.00002 0.00029 0.00027 1.65277 D209 -2.56621 0.00001 -0.00004 0.00040 0.00035 -2.56585 D210 1.62111 0.00000 -0.00004 0.00040 0.00037 1.62148 D211 -0.45202 0.00000 -0.00003 0.00033 0.00030 -0.45171 D212 1.17486 0.00000 0.00001 -0.00012 -0.00012 1.17474 D213 -0.91264 0.00000 0.00001 -0.00021 -0.00020 -0.91283 D214 -2.95156 0.00000 0.00003 -0.00024 -0.00020 -2.95177 D215 0.56838 0.00001 0.00000 0.00023 0.00023 0.56861 D216 2.70181 0.00001 0.00001 0.00021 0.00022 2.70203 D217 -1.54584 0.00001 -0.00001 0.00027 0.00026 -1.54557 D218 -0.60602 0.00000 0.00005 -0.00038 -0.00034 -0.60635 D219 1.42523 0.00000 0.00007 -0.00043 -0.00036 1.42487 D220 -2.85069 0.00000 0.00008 -0.00043 -0.00035 -2.85104 D221 1.48094 0.00000 0.00005 -0.00040 -0.00035 1.48059 D222 -2.77099 0.00000 0.00007 -0.00045 -0.00038 -2.77137 D223 -0.76373 0.00000 0.00008 -0.00045 -0.00037 -0.76410 D224 -2.68822 0.00000 0.00003 -0.00036 -0.00034 -2.68855 D225 -0.65697 0.00000 0.00005 -0.00041 -0.00036 -0.65733 D226 1.35030 0.00000 0.00006 -0.00041 -0.00035 1.34994 D227 -2.98198 0.00000 0.00014 -0.00049 -0.00036 -2.98234 D228 -0.85674 -0.00001 0.00015 -0.00055 -0.00040 -0.85714 D229 1.24797 -0.00001 0.00013 -0.00053 -0.00040 1.24758 D230 -1.01160 0.00001 -0.00003 0.00027 0.00023 -1.01137 D231 1.07426 0.00000 -0.00004 0.00025 0.00022 1.07448 D232 -3.12715 0.00000 -0.00002 0.00026 0.00024 -3.12691 D233 -3.03954 0.00001 -0.00005 0.00028 0.00023 -3.03931 D234 -0.95368 0.00000 -0.00005 0.00027 0.00022 -0.95346 D235 1.12810 0.00000 -0.00004 0.00027 0.00024 1.12833 D236 1.20193 0.00002 -0.00006 0.00030 0.00023 1.20216 D237 -2.99539 0.00001 -0.00006 0.00028 0.00022 -2.99517 D238 -0.91361 0.00001 -0.00005 0.00029 0.00024 -0.91337 D239 1.09717 0.00000 0.00006 -0.00023 -0.00016 1.09701 D240 -1.11280 0.00000 0.00009 -0.00022 -0.00014 -1.11294 D241 3.11545 0.00001 0.00007 -0.00020 -0.00013 3.11531 D242 -0.01230 0.00002 0.00010 0.00027 0.00037 -0.01193 D243 -3.12446 0.00002 0.00005 0.00032 0.00037 -3.12409 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003254 0.001800 NO RMS Displacement 0.000611 0.001200 YES Predicted change in Energy=-1.329031D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:58:43 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 -7.359827 0.814306 0.840814 2 6 0 -5.549237 -0.035619 -0.496632 3 6 0 -6.365972 0.362617 -1.727291 4 6 0 -7.839528 0.004245 -1.467641 5 6 0 -8.256602 0.492994 -0.106192 6 1 0 -6.004682 -0.217676 -2.579493 7 1 0 -8.441521 0.503542 -2.240482 8 1 0 -9.307832 0.618609 0.131137 9 1 0 -5.707770 -1.094018 -0.262585 10 8 0 -6.002624 0.745057 0.659356 11 8 0 -4.215984 0.269474 -0.687515 12 8 0 -6.207069 1.725309 -2.065048 13 1 0 -6.441145 2.258148 -1.287467 14 8 0 -7.940320 -1.419749 -1.596761 15 1 0 -8.794681 -1.696564 -1.229746 16 6 0 -7.810374 1.362370 2.173752 17 8 0 -7.098166 1.090579 3.282137 18 8 0 -8.800971 2.054016 2.246851 19 6 0 -6.173389 -0.010653 3.377860 20 1 0 -5.169662 0.303663 3.087981 21 1 0 -6.189150 -0.301182 4.430154 22 1 0 -6.498411 -0.858012 2.766608 23 6 0 -2.245279 -1.120770 -0.774544 24 6 0 -0.864209 0.813496 -0.960527 25 6 0 -1.724147 1.608357 0.042601 26 6 0 -2.509082 0.658914 0.973241 27 6 0 -3.244931 -0.400678 0.134948 28 1 0 -1.513728 -1.647757 -0.141246 29 1 0 -2.443559 2.196741 -0.534099 30 1 0 -1.795144 0.140497 1.626508 31 1 0 -3.739249 -1.125311 0.789614 32 1 0 -0.477376 1.467024 -1.746021 33 8 0 -1.569243 -0.200436 -1.630191 34 8 0 0.232620 0.290368 -0.204488 35 8 0 -0.926784 2.535829 0.754552 36 1 0 -0.194235 2.029474 1.144648 37 8 0 -3.382464 1.351095 1.838865 38 1 0 -4.171405 1.601575 1.324876 39 6 0 -2.926633 -2.190212 -1.625251 40 8 0 -2.222993 -2.491005 -2.719715 41 8 0 -3.957434 -2.739203 -1.293404 42 6 0 -2.783463 -3.526752 -3.551207 43 1 0 -2.857601 -4.463643 -2.993520 44 1 0 -3.777239 -3.236175 -3.900021 45 1 0 -2.093932 -3.627859 -4.388739 46 6 0 2.599149 0.562138 -0.627404 47 6 0 3.710902 -1.156973 0.564048 48 6 0 3.007321 -2.105371 -0.443481 49 6 0 1.521820 -1.745886 -0.555778 50 6 0 1.332572 -0.246441 -0.960571 51 1 0 3.342298 0.378325 -1.411471 52 1 0 3.083281 -3.123738 -0.039541 53 1 0 1.067563 -2.379521 -1.326625 54 1 0 1.117818 -0.167207 -2.027609 55 1 0 3.642515 -1.554616 1.579405 56 8 0 3.103783 0.131799 0.638388 57 8 0 5.055016 -1.034016 0.164279 58 8 0 3.569538 -2.033464 -1.738740 59 1 0 4.493805 -2.329182 -1.657239 60 8 0 0.920053 -2.029602 0.702284 61 1 0 0.458593 -1.215939 0.969073 62 6 0 2.284893 2.050713 -0.642014 63 8 0 2.475723 2.659045 0.535573 64 8 0 1.887657 2.596766 -1.649024 65 6 0 2.117965 4.062939 0.562750 66 1 0 2.678114 4.610718 -0.197896 67 1 0 1.045847 4.166725 0.383583 68 1 0 2.382188 4.404364 1.563280 69 6 0 7.402280 -1.434212 0.582481 70 6 0 7.491840 0.781877 -0.379086 71 6 0 6.584886 1.416882 0.695593 72 6 0 6.208638 0.400279 1.788089 73 6 0 6.045400 -1.006192 1.192727 74 1 0 7.969154 -1.964634 1.356316 75 1 0 5.668474 1.775244 0.205550 76 1 0 7.051908 0.359082 2.487132 77 1 0 5.763211 -1.712445 1.982227 78 1 0 6.882110 0.382343 -1.197637 79 8 0 8.230587 -0.327961 0.212008 80 8 0 8.397910 1.664943 -0.911546 81 1 0 8.634063 2.287431 -0.198182 82 8 0 7.296961 2.512361 1.259029 83 1 0 6.790856 2.818170 2.029047 84 8 0 5.101547 0.848796 2.545948 85 1 0 4.331419 0.921136 1.945283 86 6 0 7.254124 -2.410247 -0.608102 87 8 0 8.119192 -2.168355 -1.601850 88 8 0 6.461547 -3.323827 -0.634748 89 1 0 8.653835 -1.389964 -1.326827 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1287417 0.0229205 0.0212432 Leave Link 202 at Sat Mar 29 19:58:43 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7753.9385524378 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 19:58:43 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-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= 712 712 712 712 712 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:58:45 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 19:58:45 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_Geom9-213031/Gau-37574.chk" B after Tr= 0.000015 0.000076 -0.000035 Rot= 1.000000 0.000007 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 19:58:47 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= -2856.97586068095 DIIS: error= 1.96D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97586068095 IErMin= 1 ErrMin= 1.96D-05 ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.390 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=2.39D-04 OVMax= 2.20D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.42D-06 CP: 1.00D+00 E= -2856.97586307861 Delta-E= -0.000002397659 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97586307861 IErMin= 2 ErrMin= 3.01D-06 ErrMax= 3.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-08 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-01 0.105D+01 Coeff: -0.524D-01 0.105D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.13D-07 MaxDP=4.75D-05 DE=-2.40D-06 OVMax= 1.04D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.86D-07 CP: 1.00D+00 1.07D+00 E= -2856.97586308014 Delta-E= -0.000000001535 Rises=F Damp=F DIIS: error= 4.33D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97586308014 IErMin= 2 ErrMin= 3.01D-06 ErrMax= 4.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-08 BMatP= 2.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.618D+00 0.428D+00 Coeff: -0.455D-01 0.618D+00 0.428D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=4.05D-05 DE=-1.54D-09 OVMax= 8.91D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.08D+00 5.02D-01 E= -2856.97586311473 Delta-E= -0.000000034586 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97586311473 IErMin= 4 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-09 BMatP= 2.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01 0.215D+00 0.238D+00 0.565D+00 Coeff: -0.184D-01 0.215D+00 0.238D+00 0.565D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.66D-08 MaxDP=1.19D-05 DE=-3.46D-08 OVMax= 2.66D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.35D-08 CP: 1.00D+00 1.09D+00 5.45D-01 6.57D-01 E= -2856.97586311716 Delta-E= -0.000000002427 Rises=F Damp=F DIIS: error= 5.11D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97586311716 IErMin= 5 ErrMin= 5.11D-07 ErrMax= 5.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-10 BMatP= 2.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-02 0.682D-01 0.102D+00 0.347D+00 0.489D+00 Coeff: -0.642D-02 0.682D-01 0.102D+00 0.347D+00 0.489D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=3.26D-06 DE=-2.43D-09 OVMax= 6.51D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.73D-08 CP: 1.00D+00 1.09D+00 5.51D-01 7.26D-01 6.31D-01 E= -2856.97586311778 Delta-E= -0.000000000624 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97586311778 IErMin= 6 ErrMin= 1.48D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-11 BMatP= 4.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.786D-03 0.516D-02 0.199D-01 0.102D+00 0.263D+00 0.610D+00 Coeff: -0.786D-03 0.516D-02 0.199D-01 0.102D+00 0.263D+00 0.610D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=9.31D-09 MaxDP=9.46D-07 DE=-6.24D-10 OVMax= 1.51D-06 SCF Done: E(RB3LYP) = -2856.97586312 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0086 KE= 2.832509412600D+03 PE=-2.219940021249D+04 EE= 8.755976384331D+03 Leave Link 502 at Sat Mar 29 20:00:41 2014, MaxMem= 1048576000 cpu: 906.5 (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 20:00:42 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 20:00:42 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 20:01:36 2014, MaxMem= 1048576000 cpu: 433.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.62089087D-01-8.77649447D-01 5.24728034D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006989 0.000004552 -0.000003337 2 6 0.000006077 -0.000001879 0.000000762 3 6 0.000004470 0.000005487 0.000000842 4 6 0.000000360 -0.000007316 0.000001052 5 6 0.000002542 0.000003346 -0.000000573 6 1 0.000002878 -0.000001533 0.000001341 7 1 -0.000003748 0.000004980 0.000000806 8 1 0.000000645 -0.000001143 -0.000000623 9 1 -0.000000400 0.000000236 -0.000001462 10 8 0.000013328 0.000005732 0.000009787 11 8 -0.000024837 0.000001124 -0.000008601 12 8 -0.000014795 -0.000001252 -0.000004482 13 1 0.000013183 -0.000003147 0.000004471 14 8 0.000005588 0.000007334 0.000001306 15 1 -0.000000937 0.000000521 -0.000003795 16 6 -0.000001934 -0.000014676 0.000002403 17 8 0.000016204 0.000002551 -0.000010475 18 8 -0.000002456 0.000002951 0.000006799 19 6 -0.000015812 0.000006251 0.000009569 20 1 0.000000701 0.000002657 -0.000008609 21 1 -0.000004696 0.000002600 -0.000000129 22 1 0.000004948 0.000001719 -0.000007160 23 6 0.000012715 0.000029264 -0.000023693 24 6 0.000003514 -0.000046108 0.000001704 25 6 -0.000014829 0.000010571 -0.000005421 26 6 -0.000007294 -0.000010113 0.000001443 27 6 0.000004140 0.000005376 0.000007552 28 1 -0.000003964 -0.000003328 -0.000000354 29 1 0.000001359 0.000001327 -0.000000814 30 1 -0.000002033 -0.000001316 -0.000000447 31 1 0.000001006 -0.000001266 0.000000911 32 1 0.000009012 0.000006895 0.000002782 33 8 -0.000012343 -0.000010638 0.000011169 34 8 -0.000005171 0.000035194 0.000014771 35 8 0.000010783 0.000009242 0.000005857 36 1 -0.000000800 -0.000003383 0.000003609 37 8 -0.000001177 0.000003789 -0.000003904 38 1 -0.000000897 -0.000003482 0.000001885 39 6 0.000020206 -0.000019252 0.000025920 40 8 -0.000007128 0.000007528 -0.000001546 41 8 -0.000007836 0.000002487 -0.000014552 42 6 -0.000002361 -0.000003656 -0.000004997 43 1 0.000000362 0.000000199 0.000001383 44 1 -0.000000684 0.000000994 0.000000091 45 1 0.000000650 0.000000284 -0.000000290 46 6 0.000028780 -0.000018824 0.000020234 47 6 0.000009866 0.000015473 0.000018234 48 6 -0.000020504 -0.000011167 -0.000026245 49 6 0.000007799 0.000018542 -0.000029930 50 6 0.000006557 -0.000049287 -0.000006391 51 1 -0.000002775 0.000002968 -0.000004655 52 1 0.000004403 -0.000000335 0.000003178 53 1 -0.000003278 -0.000000731 0.000000498 54 1 0.000003824 0.000000529 -0.000000524 55 1 0.000004606 0.000008745 0.000003614 56 8 -0.000012685 -0.000004121 0.000001044 57 8 0.000016904 -0.000008222 0.000006199 58 8 -0.000025714 0.000008202 0.000002265 59 1 0.000012077 -0.000003967 0.000002541 60 8 -0.000006148 0.000013181 0.000006145 61 1 0.000005678 -0.000007810 0.000002013 62 6 -0.000007399 0.000021959 -0.000039375 63 8 -0.000003624 0.000018841 0.000006403 64 8 0.000000492 -0.000008869 0.000021721 65 6 -0.000015250 -0.000034257 -0.000004768 66 1 0.000010012 0.000003434 0.000002193 67 1 0.000002662 0.000005624 -0.000001341 68 1 0.000002962 0.000004812 0.000001216 69 6 -0.000002613 0.000001074 0.000022837 70 6 -0.000012284 -0.000001390 0.000022334 71 6 0.000003500 -0.000039718 -0.000019394 72 6 0.000022857 0.000001856 -0.000028814 73 6 -0.000019424 0.000023801 -0.000007300 74 1 0.000004019 0.000000417 -0.000000343 75 1 -0.000003230 0.000002007 0.000000149 76 1 -0.000000338 -0.000000904 0.000006742 77 1 0.000002848 -0.000004211 0.000004768 78 1 0.000000542 -0.000004288 -0.000004029 79 8 -0.000000786 0.000006950 -0.000009802 80 8 0.000010454 0.000008127 0.000011366 81 1 -0.000000331 -0.000014478 -0.000012089 82 8 0.000018506 0.000007169 -0.000001650 83 1 -0.000011753 0.000007564 0.000015387 84 8 -0.000002895 0.000000300 0.000016972 85 1 -0.000007770 -0.000000164 -0.000000863 86 6 -0.000017266 0.000012011 -0.000011430 87 8 0.000013000 -0.000006913 0.000007776 88 8 0.000001311 -0.000014209 -0.000004957 89 1 -0.000009140 0.000008575 -0.000004876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049287 RMS 0.000011381 Leave Link 716 at Sat Mar 29 20:01:36 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 0.000036325 RMS 0.000006744 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 = .67443D-05 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 26 27 28 29 30 31 32 33 34 35 36 DE= -1.28D-07 DEPred=-1.33D-07 R= 9.59D-01 Trust test= 9.59D-01 RLast= 5.56D-03 DXMaxT set to 2.87D-01 ITU= 0 0 0 0 1 0 1 -1 1 1 -1 1 -1 1 1 1 1 0 1 0 ITU= 1 1 0 0 0 -1 1 1 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00150 0.00157 0.00233 0.00381 0.00500 Eigenvalues --- 0.00542 0.00550 0.00579 0.00640 0.00664 Eigenvalues --- 0.00692 0.00754 0.00878 0.00947 0.01051 Eigenvalues --- 0.01197 0.01265 0.01280 0.01366 0.01408 Eigenvalues --- 0.01431 0.01472 0.01489 0.01528 0.01537 Eigenvalues --- 0.01564 0.01613 0.01725 0.01774 0.01833 Eigenvalues --- 0.01936 0.02022 0.02146 0.02230 0.02297 Eigenvalues --- 0.02376 0.02833 0.02932 0.03027 0.03231 Eigenvalues --- 0.03302 0.03637 0.03651 0.03825 0.03995 Eigenvalues --- 0.04102 0.04366 0.04399 0.04444 0.04494 Eigenvalues --- 0.04565 0.04645 0.04743 0.04801 0.04858 Eigenvalues --- 0.04918 0.04954 0.05017 0.05053 0.05164 Eigenvalues --- 0.05240 0.05258 0.05415 0.05441 0.05508 Eigenvalues --- 0.05690 0.05703 0.05706 0.05764 0.05863 Eigenvalues --- 0.05957 0.06163 0.06274 0.06283 0.06551 Eigenvalues --- 0.06600 0.06651 0.06680 0.06795 0.06832 Eigenvalues --- 0.07012 0.07071 0.07101 0.07210 0.07344 Eigenvalues --- 0.07443 0.07458 0.07682 0.07947 0.08094 Eigenvalues --- 0.08462 0.08564 0.08785 0.09226 0.09503 Eigenvalues --- 0.09716 0.09864 0.10066 0.10184 0.10242 Eigenvalues --- 0.10354 0.10695 0.10754 0.10789 0.10946 Eigenvalues --- 0.11660 0.11858 0.12071 0.12368 0.12714 Eigenvalues --- 0.13611 0.15019 0.15316 0.15610 0.15782 Eigenvalues --- 0.15896 0.15953 0.15965 0.15988 0.15998 Eigenvalues --- 0.16001 0.16011 0.16014 0.16028 0.16049 Eigenvalues --- 0.16052 0.16082 0.16128 0.16202 0.16223 Eigenvalues --- 0.16377 0.16651 0.16768 0.16929 0.16992 Eigenvalues --- 0.17335 0.17866 0.17945 0.18782 0.18871 Eigenvalues --- 0.19254 0.19573 0.19933 0.20110 0.20212 Eigenvalues --- 0.20634 0.21084 0.21225 0.21362 0.21998 Eigenvalues --- 0.22323 0.23355 0.23593 0.23906 0.24452 Eigenvalues --- 0.24756 0.24994 0.25019 0.25043 0.25217 Eigenvalues --- 0.25261 0.25448 0.25814 0.26144 0.26584 Eigenvalues --- 0.26645 0.26832 0.27290 0.27545 0.27639 Eigenvalues --- 0.27667 0.27839 0.27956 0.28085 0.28609 Eigenvalues --- 0.28926 0.29715 0.29788 0.30186 0.30448 Eigenvalues --- 0.30515 0.30582 0.30654 0.30725 0.30762 Eigenvalues --- 0.30811 0.30832 0.30870 0.30898 0.30967 Eigenvalues --- 0.30997 0.31106 0.31142 0.31153 0.31179 Eigenvalues --- 0.31198 0.31512 0.31544 0.31659 0.31720 Eigenvalues --- 0.31768 0.31812 0.31900 0.31928 0.31938 Eigenvalues --- 0.31947 0.32002 0.32488 0.33357 0.33528 Eigenvalues --- 0.34136 0.35715 0.36184 0.37303 0.37868 Eigenvalues --- 0.38389 0.38681 0.39874 0.40070 0.40488 Eigenvalues --- 0.40823 0.41160 0.41403 0.41582 0.41866 Eigenvalues --- 0.42285 0.42602 0.42782 0.43151 0.43474 Eigenvalues --- 0.43549 0.44175 0.44256 0.44485 0.44669 Eigenvalues --- 0.44924 0.46178 0.47157 0.47683 0.48781 Eigenvalues --- 0.50940 0.52142 0.52755 0.52888 0.53100 Eigenvalues --- 0.53291 0.53451 0.53645 0.53723 0.53986 Eigenvalues --- 0.54026 0.54079 0.54191 0.54393 0.54564 Eigenvalues --- 0.56049 0.76742 0.89533 0.89888 0.90238 Eigenvalues --- 0.91063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-4.33779574D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.00D-07 SmlDif= 1.00D-05 RMS Error= 0.1669926386D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.06381 0.07917 -0.18234 -0.06209 0.10145 Iteration 1 RMS(Cart)= 0.00038308 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 2.50D-03 DCOld= 1.00D+10 DXMaxT= 2.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53834 0.00000 0.00000 -0.00002 -0.00002 2.53832 R2 2.59087 0.00001 0.00000 0.00004 0.00004 2.59091 R3 2.85348 0.00000 0.00000 -0.00002 -0.00003 2.85346 R4 2.89083 0.00000 -0.00001 -0.00002 -0.00003 2.89080 R5 2.07019 0.00000 0.00000 0.00000 0.00000 2.07019 R6 2.77173 0.00000 0.00001 0.00003 0.00003 2.77177 R7 2.60966 -0.00002 -0.00001 -0.00002 -0.00003 2.60963 R8 2.90749 0.00000 0.00000 0.00001 0.00001 2.90750 R9 2.06449 0.00000 -0.00001 0.00001 0.00000 2.06449 R10 2.66998 -0.00001 0.00000 0.00000 0.00000 2.66997 R11 2.84488 0.00000 0.00000 -0.00001 -0.00001 2.84487 R12 2.07782 0.00000 0.00000 0.00001 0.00000 2.07782 R13 2.70870 -0.00001 0.00000 0.00000 0.00000 2.70870 R14 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R15 2.71785 0.00001 0.00000 0.00001 0.00001 2.71787 R16 1.83541 0.00000 0.00000 0.00000 0.00000 1.83541 R17 1.83338 0.00000 0.00000 0.00000 0.00000 1.83339 R18 2.54210 -0.00001 0.00000 0.00000 0.00000 2.54211 R19 2.28727 0.00000 0.00000 0.00000 -0.00001 2.28726 R20 2.72349 -0.00002 0.00000 -0.00001 -0.00002 2.72348 R21 2.06170 0.00000 0.00000 0.00001 0.00001 2.06171 R22 2.06316 0.00000 0.00000 0.00001 0.00000 2.06316 R23 2.06775 0.00000 -0.00001 0.00000 0.00000 2.06775 R24 2.89382 0.00001 0.00000 0.00000 0.00000 2.89382 R25 2.08209 0.00000 0.00000 0.00001 0.00000 2.08209 R26 2.69653 -0.00002 0.00000 -0.00004 -0.00004 2.69649 R27 2.88556 0.00000 0.00000 0.00001 0.00001 2.88558 R28 2.91383 0.00001 0.00000 0.00002 0.00002 2.91386 R29 2.06468 0.00001 0.00000 0.00001 0.00000 2.06469 R30 2.65477 0.00000 0.00001 0.00003 0.00004 2.65481 R31 2.70455 -0.00001 -0.00002 -0.00004 -0.00006 2.70449 R32 2.91757 0.00001 0.00000 0.00002 0.00003 2.91759 R33 2.06693 0.00000 0.00000 0.00000 0.00000 2.06692 R34 2.67439 0.00001 0.00001 0.00001 0.00002 2.67441 R35 2.90732 -0.00001 0.00000 -0.00001 -0.00001 2.90731 R36 2.07459 0.00000 -0.00001 0.00000 0.00000 2.07459 R37 2.66660 0.00000 0.00000 0.00000 0.00000 2.66660 R38 2.06839 0.00000 0.00000 0.00001 0.00000 2.06839 R39 2.71866 0.00002 -0.00001 0.00003 0.00002 2.71868 R40 1.83722 0.00000 0.00000 0.00000 0.00001 1.83722 R41 1.84125 0.00000 0.00000 0.00000 0.00000 1.84125 R42 2.52364 0.00000 0.00000 0.00000 -0.00001 2.52363 R43 2.29434 0.00000 0.00000 0.00000 0.00000 2.29433 R44 2.72427 0.00000 0.00000 0.00000 0.00000 2.72428 R45 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R46 2.06465 0.00000 0.00000 0.00000 0.00000 2.06464 R47 2.05897 0.00000 0.00000 0.00000 0.00000 2.05896 R48 2.90859 0.00000 -0.00001 0.00003 0.00002 2.90862 R49 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0.00003 0.00003 -1.45059 D179 0.67139 0.00000 0.00002 0.00006 0.00008 0.67147 D180 -3.08940 0.00000 -0.00008 0.00011 0.00003 -3.08937 D181 0.04099 -0.00001 -0.00011 0.00008 -0.00003 0.04096 D182 -1.00298 -0.00001 -0.00002 -0.00007 -0.00009 -1.00307 D183 1.10966 -0.00001 -0.00001 -0.00005 -0.00006 1.10960 D184 -3.09173 0.00000 0.00000 -0.00003 -0.00003 -3.09177 D185 -2.57209 0.00000 0.00007 0.00020 0.00028 -2.57181 D186 1.59062 0.00000 0.00007 0.00014 0.00021 1.59083 D187 -0.49569 0.00000 0.00007 0.00015 0.00022 -0.49547 D188 1.69057 0.00000 0.00009 0.00019 0.00028 1.69086 D189 -0.42990 0.00000 0.00009 0.00013 0.00022 -0.42968 D190 -2.51621 0.00000 0.00009 0.00014 0.00023 -2.51598 D191 -0.51411 0.00001 0.00007 0.00023 0.00030 -0.51381 D192 -2.63458 0.00000 0.00007 0.00017 0.00024 -2.63435 D193 1.56229 0.00001 0.00007 0.00018 0.00025 1.56254 D194 -0.68290 0.00000 -0.00009 -0.00009 -0.00018 -0.68308 D195 -2.73485 0.00000 -0.00007 -0.00013 -0.00021 -2.73506 D196 1.54995 0.00000 -0.00006 -0.00011 -0.00017 1.54979 D197 2.45466 0.00000 0.00001 -0.00006 -0.00005 2.45461 D198 -0.71667 -0.00001 -0.00013 -0.00015 -0.00029 -0.71696 D199 -1.75767 0.00000 0.00002 -0.00001 0.00000 -1.75767 D200 1.35418 0.00000 -0.00012 -0.00011 -0.00023 1.35394 D201 0.22075 0.00000 0.00000 -0.00004 -0.00005 0.22071 D202 -2.95058 -0.00001 -0.00014 -0.00014 -0.00029 -2.95086 D203 1.60244 0.00000 0.00021 0.00009 0.00030 1.60274 D204 -0.49341 0.00000 0.00020 0.00007 0.00027 -0.49314 D205 -2.56660 0.00000 0.00020 0.00006 0.00026 -2.56635 D206 -0.46137 0.00000 0.00020 0.00008 0.00028 -0.46109 D207 -2.55723 0.00000 0.00019 0.00006 0.00025 -2.55698 D208 1.65277 0.00000 0.00019 0.00005 0.00023 1.65300 D209 -2.56585 0.00001 0.00021 0.00009 0.00030 -2.56555 D210 1.62148 0.00000 0.00020 0.00007 0.00027 1.62175 D211 -0.45171 0.00000 0.00020 0.00006 0.00026 -0.45146 D212 1.17474 0.00000 -0.00006 -0.00003 -0.00009 1.17465 D213 -0.91283 0.00000 -0.00006 -0.00007 -0.00013 -0.91296 D214 -2.95177 0.00000 -0.00007 -0.00001 -0.00008 -2.95185 D215 0.56861 0.00000 0.00008 0.00013 0.00021 0.56882 D216 2.70203 0.00001 0.00006 0.00018 0.00024 2.70227 D217 -1.54557 0.00000 0.00008 0.00014 0.00021 -1.54536 D218 -0.60635 0.00000 -0.00020 -0.00003 -0.00023 -0.60659 D219 1.42487 0.00000 -0.00021 -0.00002 -0.00024 1.42464 D220 -2.85104 0.00000 -0.00022 -0.00005 -0.00027 -2.85132 D221 1.48059 0.00000 -0.00019 0.00000 -0.00019 1.48039 D222 -2.77137 0.00000 -0.00020 0.00001 -0.00020 -2.77157 D223 -0.76410 0.00000 -0.00021 -0.00002 -0.00024 -0.76434 D224 -2.68855 0.00000 -0.00017 -0.00007 -0.00024 -2.68879 D225 -0.65733 0.00000 -0.00018 -0.00006 -0.00024 -0.65756 D226 1.34994 0.00000 -0.00019 -0.00009 -0.00028 1.34967 D227 -2.98234 0.00000 0.00042 -0.00041 0.00001 -2.98233 D228 -0.85714 0.00000 0.00040 -0.00039 0.00001 -0.85713 D229 1.24758 0.00000 0.00042 -0.00044 -0.00003 1.24755 D230 -1.01137 0.00000 0.00006 -0.00008 -0.00001 -1.01138 D231 1.07448 0.00000 0.00006 -0.00008 -0.00002 1.07446 D232 -3.12691 0.00000 0.00005 -0.00010 -0.00006 -3.12696 D233 -3.03931 0.00000 0.00006 -0.00009 -0.00003 -3.03934 D234 -0.95346 0.00000 0.00006 -0.00010 -0.00004 -0.95350 D235 1.12833 -0.00001 0.00005 -0.00012 -0.00007 1.12826 D236 1.20216 0.00001 0.00007 -0.00003 0.00004 1.20220 D237 -2.99517 0.00000 0.00006 -0.00004 0.00003 -2.99514 D238 -0.91337 0.00000 0.00005 -0.00006 -0.00001 -0.91338 D239 1.09701 0.00000 -0.00005 0.00006 0.00002 1.09703 D240 -1.11294 0.00000 -0.00004 0.00002 -0.00003 -1.11297 D241 3.11531 0.00000 -0.00004 0.00006 0.00002 3.11533 D242 -0.01193 -0.00002 -0.00009 -0.00028 -0.00036 -0.01229 D243 -3.12409 -0.00001 0.00005 -0.00018 -0.00013 -3.12422 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002504 0.001800 NO RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-6.937876D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 20:01:37 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 -7.359947 0.814462 0.840802 2 6 0 -5.549334 -0.035365 -0.496649 3 6 0 -6.365960 0.362999 -1.727318 4 6 0 -7.839564 0.004718 -1.467775 5 6 0 -8.256679 0.493153 -0.106230 6 1 0 -6.004702 -0.217290 -2.579537 7 1 0 -8.441485 0.504275 -2.240506 8 1 0 -9.307927 0.618557 0.131133 9 1 0 -5.708045 -1.093738 -0.262607 10 8 0 -6.002717 0.745416 0.659292 11 8 0 -4.216044 0.269549 -0.687440 12 8 0 -6.206931 1.725702 -2.064967 13 1 0 -6.439820 2.258443 -1.286963 14 8 0 -7.940462 -1.419234 -1.597265 15 1 0 -8.794911 -1.696075 -1.230473 16 6 0 -7.810450 1.362294 2.173836 17 8 0 -7.097818 1.090669 3.281989 18 8 0 -8.801204 2.053677 2.247216 19 6 0 -6.173370 -0.010845 3.377512 20 1 0 -5.169522 0.303371 3.087928 21 1 0 -6.189432 -0.301793 4.429687 22 1 0 -6.498439 -0.857876 2.765834 23 6 0 -2.245447 -1.120904 -0.774409 24 6 0 -0.864176 0.813245 -0.960191 25 6 0 -1.724074 1.608099 0.042995 26 6 0 -2.509189 0.658629 0.973481 27 6 0 -3.245116 -0.400781 0.135040 28 1 0 -1.514000 -1.647978 -0.141060 29 1 0 -2.443362 2.196672 -0.533665 30 1 0 -1.795342 0.140044 1.626712 31 1 0 -3.739552 -1.125416 0.789616 32 1 0 -0.477313 1.466820 -1.745634 33 8 0 -1.569291 -0.200596 -1.629954 34 8 0 0.232647 0.290082 -0.204226 35 8 0 -0.926598 2.535342 0.755142 36 1 0 -0.194119 2.028822 1.145162 37 8 0 -3.382522 1.350806 1.839154 38 1 0 -4.171473 1.601365 1.325219 39 6 0 -2.926795 -2.190273 -1.625224 40 8 0 -2.223022 -2.491108 -2.719586 41 8 0 -3.957797 -2.739051 -1.293653 42 6 0 -2.783546 -3.526666 -3.551282 43 1 0 -2.857812 -4.463635 -2.993743 44 1 0 -3.777269 -3.235931 -3.900112 45 1 0 -2.093967 -3.627715 -4.388780 46 6 0 2.599133 0.561930 -0.627421 47 6 0 3.711022 -1.156967 0.564166 48 6 0 3.007396 -2.105500 -0.443263 49 6 0 1.521881 -1.746130 -0.555453 50 6 0 1.332556 -0.246760 -0.960373 51 1 0 3.342243 0.378065 -1.411512 52 1 0 3.083500 -3.123837 -0.039274 53 1 0 1.067522 -2.379867 -1.326155 54 1 0 1.117698 -0.167656 -2.027398 55 1 0 3.642686 -1.554462 1.579582 56 8 0 3.103865 0.131800 0.638398 57 8 0 5.055124 -1.034073 0.164341 58 8 0 3.569436 -2.033602 -1.738591 59 1 0 4.493796 -2.329071 -1.657138 60 8 0 0.920309 -2.029682 0.702739 61 1 0 0.458827 -1.216016 0.969451 62 6 0 2.284709 2.050485 -0.642250 63 8 0 2.475315 2.658963 0.535293 64 8 0 1.887493 2.596379 -1.649344 65 6 0 2.117354 4.062801 0.562257 66 1 0 2.677605 4.610560 -0.198335 67 1 0 1.045260 4.166448 0.382886 68 1 0 2.381371 4.404377 1.562790 69 6 0 7.402369 -1.434110 0.582529 70 6 0 7.492234 0.781932 -0.379161 71 6 0 6.585044 1.416990 0.695282 72 6 0 6.208804 0.400554 1.787907 73 6 0 6.045521 -1.005997 1.192762 74 1 0 7.969211 -1.964613 1.356334 75 1 0 5.668646 1.775160 0.205069 76 1 0 7.052081 0.359424 2.486945 77 1 0 5.763390 -1.712142 1.982384 78 1 0 6.882716 0.382421 -1.197880 79 8 0 8.230787 -0.327919 0.212121 80 8 0 8.398503 1.664927 -0.911410 81 1 0 8.634661 2.287279 -0.197944 82 8 0 7.296878 2.512652 1.258679 83 1 0 6.790543 2.818448 2.028580 84 8 0 5.101758 0.849199 2.545786 85 1 0 4.331580 0.921490 1.945170 86 6 0 7.254191 -2.410067 -0.608131 87 8 0 8.119308 -2.168115 -1.601837 88 8 0 6.461755 -3.323767 -0.634797 89 1 0 8.653743 -1.389558 -1.326887 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1287466 0.0229199 0.0212428 Leave Link 202 at Sat Mar 29 20:01:37 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 7753.9214250328 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 20:01:37 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= 712 712 712 712 712 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 20:01:39 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 20:01:40 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_Geom9-213031/Gau-37574.chk" B after Tr= 0.000010 0.000002 0.000035 Rot= 1.000000 0.000002 -0.000001 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 20:01:41 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= -2856.97586223485 DIIS: error= 1.51D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97586223485 IErMin= 1 ErrMin= 1.51D-05 ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-07 BMatP= 5.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.390 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=2.25D-04 OVMax= 1.57D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 1.00D+00 E= -2856.97586319369 Delta-E= -0.000000958842 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97586319369 IErMin= 2 ErrMin= 1.95D-06 ErrMax= 1.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 5.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-01 0.105D+01 Coeff: -0.454D-01 0.105D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.69D-07 MaxDP=2.83D-05 DE=-9.59D-07 OVMax= 7.05D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.53D-07 CP: 1.00D+00 1.06D+00 E= -2856.97586318614 Delta-E= 0.000000007554 Rises=F Damp=F DIIS: error= 3.76D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97586319369 IErMin= 2 ErrMin= 1.95D-06 ErrMax= 3.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-08 BMatP= 1.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-01 0.660D+00 0.387D+00 Coeff: -0.470D-01 0.660D+00 0.387D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.17D-07 MaxDP=2.37D-05 DE= 7.55D-09 OVMax= 5.77D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 1.08D+00 4.66D-01 E= -2856.97586320976 Delta-E= -0.000000023620 Rises=F Damp=F DIIS: error= 9.98D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97586320976 IErMin= 4 ErrMin= 9.98D-07 ErrMax= 9.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 1.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-01 0.254D+00 0.222D+00 0.545D+00 Coeff: -0.212D-01 0.254D+00 0.222D+00 0.545D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.12D-08 MaxDP=5.24D-06 DE=-2.36D-08 OVMax= 8.98D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 3.74D-08 CP: 1.00D+00 1.09D+00 5.00D-01 6.89D-01 E= -2856.97586321099 Delta-E= -0.000000001235 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97586321099 IErMin= 5 ErrMin= 2.98D-07 ErrMax= 2.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-10 BMatP= 1.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.676D-02 0.712D-01 0.863D-01 0.327D+00 0.522D+00 Coeff: -0.676D-02 0.712D-01 0.863D-01 0.327D+00 0.522D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=2.06D-06 DE=-1.24D-09 OVMax= 2.79D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.23D-08 CP: 1.00D+00 1.09D+00 5.08D-01 7.44D-01 6.73D-01 E= -2856.97586321114 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 9.91D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97586321114 IErMin= 6 ErrMin= 9.91D-08 ErrMax= 9.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-11 BMatP= 2.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.969D-03 0.664D-02 0.185D-01 0.101D+00 0.264D+00 0.611D+00 Coeff: -0.969D-03 0.664D-02 0.185D-01 0.101D+00 0.264D+00 0.611D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.42D-09 MaxDP=7.41D-07 DE=-1.46D-10 OVMax= 1.41D-06 SCF Done: E(RB3LYP) = -2856.97586321 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0086 KE= 2.832509564051D+03 PE=-2.219936444673D+04 EE= 8.755957594432D+03 Leave Link 502 at Sat Mar 29 20:03:35 2014, MaxMem= 1048576000 cpu: 906.7 (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 20:03:36 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 20:03:36 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 20:04:30 2014, MaxMem= 1048576000 cpu: 433.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.62114759D-01-8.77666926D-01 5.24270484D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008272 0.000006883 -0.000000915 2 6 -0.000002122 -0.000002694 0.000007022 3 6 0.000003033 0.000005352 -0.000003360 4 6 -0.000000109 -0.000006229 -0.000001628 5 6 0.000003160 0.000002647 -0.000001496 6 1 0.000002712 -0.000001254 -0.000000452 7 1 -0.000002690 0.000003634 0.000000166 8 1 0.000000178 -0.000000653 0.000000489 9 1 -0.000000037 -0.000000859 -0.000000403 10 8 0.000015547 0.000002435 -0.000001661 11 8 -0.000010471 0.000000962 -0.000007313 12 8 -0.000012148 -0.000001192 -0.000001962 13 1 0.000010551 -0.000001265 0.000002899 14 8 0.000003535 0.000006672 0.000003261 15 1 -0.000000836 0.000000879 -0.000003823 16 6 0.000002703 -0.000011458 0.000001316 17 8 0.000006111 -0.000001044 -0.000005703 18 8 -0.000005184 0.000004552 0.000002235 19 6 -0.000007078 0.000007825 0.000009483 20 1 0.000000690 -0.000001299 -0.000001882 21 1 -0.000001284 0.000001534 0.000000065 22 1 0.000002363 -0.000000137 -0.000003392 23 6 0.000008113 0.000014988 -0.000017679 24 6 -0.000005397 -0.000029994 -0.000011142 25 6 -0.000009446 0.000003529 0.000003469 26 6 -0.000008754 -0.000003073 -0.000001903 27 6 0.000004436 0.000004544 0.000008772 28 1 0.000000058 -0.000000577 0.000001761 29 1 0.000000964 0.000001738 0.000000757 30 1 -0.000000941 -0.000001454 0.000000206 31 1 -0.000000855 -0.000000769 -0.000000521 32 1 0.000003032 0.000004710 -0.000000533 33 8 0.000001916 0.000000159 0.000015003 34 8 -0.000001650 0.000020007 0.000015765 35 8 0.000003666 0.000006958 -0.000000013 36 1 -0.000001836 -0.000000862 0.000000061 37 8 0.000000350 0.000005541 -0.000002041 38 1 0.000000293 -0.000003110 -0.000000101 39 6 0.000005205 -0.000003447 0.000011128 40 8 -0.000001177 0.000003066 -0.000001589 41 8 -0.000002932 -0.000001274 -0.000005815 42 6 -0.000001406 -0.000003417 -0.000002767 43 1 -0.000000171 -0.000000100 0.000001000 44 1 -0.000000837 0.000001162 -0.000000119 45 1 0.000000791 0.000000136 -0.000000505 46 6 0.000015789 -0.000008472 0.000014238 47 6 -0.000001414 0.000010019 0.000014586 48 6 -0.000013216 -0.000007431 -0.000018358 49 6 0.000004675 0.000021413 -0.000009202 50 6 0.000008964 -0.000041625 -0.000012350 51 1 -0.000005395 0.000002372 -0.000004547 52 1 0.000004719 -0.000000039 0.000003508 53 1 -0.000000346 -0.000002806 -0.000000418 54 1 0.000001880 0.000003453 -0.000000856 55 1 0.000002742 0.000001602 0.000002202 56 8 -0.000005179 -0.000001554 -0.000003453 57 8 0.000009007 0.000004895 0.000002544 58 8 -0.000003701 0.000005214 0.000004200 59 1 0.000005401 -0.000004787 -0.000002289 60 8 -0.000008087 0.000002967 0.000005254 61 1 -0.000000066 -0.000005181 0.000003811 62 6 0.000000882 0.000009520 -0.000019043 63 8 -0.000003570 0.000015163 0.000007883 64 8 -0.000003847 -0.000005650 0.000006567 65 6 -0.000005092 -0.000024487 -0.000005102 66 1 0.000006576 0.000004049 0.000002597 67 1 0.000002454 0.000002660 0.000000701 68 1 0.000000740 0.000003882 0.000002076 69 6 0.000002703 0.000001676 0.000014201 70 6 -0.000007893 -0.000000535 0.000022193 71 6 -0.000001324 -0.000026515 -0.000015057 72 6 0.000011265 -0.000006463 -0.000019589 73 6 -0.000017218 0.000010698 -0.000006996 74 1 0.000001975 -0.000000170 -0.000003381 75 1 -0.000001945 0.000001079 -0.000000632 76 1 0.000000984 -0.000001149 0.000003366 77 1 0.000000656 -0.000000681 0.000005294 78 1 -0.000003891 -0.000003361 -0.000004217 79 8 0.000000345 0.000007627 -0.000009075 80 8 0.000005266 -0.000000288 0.000005974 81 1 -0.000000687 -0.000004289 -0.000007359 82 8 0.000005250 0.000012456 0.000011054 83 1 0.000002086 0.000003387 0.000003433 84 8 -0.000003659 0.000004039 0.000005042 85 1 -0.000002863 -0.000004296 0.000000810 86 6 0.000008636 -0.000005875 -0.000007175 87 8 -0.000004595 -0.000001097 0.000001644 88 8 -0.000003819 -0.000004760 -0.000003358 89 1 0.000001039 -0.000000416 0.000003136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041625 RMS 0.000007413 Leave Link 716 at Sat Mar 29 20:04:30 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 0.000022176 RMS 0.000003977 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 = .39771D-05 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 26 27 28 29 30 31 32 33 34 35 36 37 DE= -9.34D-08 DEPred=-6.94D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 3.90D-03 DXMaxT set to 2.87D-01 ITU= 0 0 0 0 0 1 0 1 -1 1 1 -1 1 -1 1 1 1 1 0 1 ITU= 0 1 1 0 0 0 -1 1 1 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00153 0.00166 0.00229 0.00378 0.00489 Eigenvalues --- 0.00542 0.00545 0.00583 0.00641 0.00672 Eigenvalues --- 0.00701 0.00757 0.00847 0.00957 0.01046 Eigenvalues --- 0.01195 0.01210 0.01280 0.01357 0.01401 Eigenvalues --- 0.01430 0.01472 0.01486 0.01522 0.01540 Eigenvalues --- 0.01558 0.01611 0.01727 0.01788 0.01833 Eigenvalues --- 0.01940 0.02045 0.02134 0.02229 0.02297 Eigenvalues --- 0.02417 0.02839 0.02923 0.03035 0.03305 Eigenvalues --- 0.03315 0.03639 0.03659 0.03831 0.03990 Eigenvalues --- 0.04104 0.04368 0.04409 0.04446 0.04509 Eigenvalues --- 0.04584 0.04655 0.04734 0.04776 0.04864 Eigenvalues --- 0.04925 0.04966 0.05000 0.05053 0.05170 Eigenvalues --- 0.05243 0.05289 0.05417 0.05444 0.05527 Eigenvalues --- 0.05684 0.05698 0.05735 0.05760 0.05896 Eigenvalues --- 0.05971 0.06187 0.06283 0.06287 0.06554 Eigenvalues --- 0.06626 0.06658 0.06683 0.06798 0.06829 Eigenvalues --- 0.07064 0.07090 0.07107 0.07218 0.07359 Eigenvalues --- 0.07441 0.07454 0.07730 0.07965 0.08123 Eigenvalues --- 0.08426 0.08560 0.08770 0.09135 0.09507 Eigenvalues --- 0.09688 0.09886 0.10022 0.10175 0.10242 Eigenvalues --- 0.10338 0.10695 0.10737 0.10784 0.10947 Eigenvalues --- 0.11709 0.11905 0.12090 0.12313 0.12741 Eigenvalues --- 0.13558 0.15011 0.15315 0.15611 0.15765 Eigenvalues --- 0.15898 0.15946 0.15981 0.15988 0.15997 Eigenvalues --- 0.15999 0.16006 0.16014 0.16022 0.16039 Eigenvalues --- 0.16054 0.16085 0.16126 0.16200 0.16224 Eigenvalues --- 0.16416 0.16609 0.16761 0.16971 0.17142 Eigenvalues --- 0.17356 0.17850 0.17939 0.18772 0.18907 Eigenvalues --- 0.19262 0.19560 0.19924 0.20102 0.20232 Eigenvalues --- 0.20636 0.21115 0.21289 0.21495 0.22029 Eigenvalues --- 0.22318 0.23352 0.23601 0.23922 0.24465 Eigenvalues --- 0.24771 0.24962 0.25017 0.25038 0.25184 Eigenvalues --- 0.25273 0.25453 0.25684 0.26129 0.26605 Eigenvalues --- 0.26648 0.26786 0.27374 0.27549 0.27614 Eigenvalues --- 0.27705 0.27896 0.27976 0.28099 0.28320 Eigenvalues --- 0.28704 0.29532 0.29923 0.30218 0.30472 Eigenvalues --- 0.30515 0.30576 0.30661 0.30728 0.30765 Eigenvalues --- 0.30793 0.30835 0.30869 0.30903 0.30975 Eigenvalues --- 0.30996 0.31109 0.31146 0.31154 0.31171 Eigenvalues --- 0.31192 0.31510 0.31546 0.31633 0.31726 Eigenvalues --- 0.31772 0.31835 0.31914 0.31927 0.31938 Eigenvalues --- 0.31946 0.32020 0.32502 0.33342 0.33532 Eigenvalues --- 0.34106 0.35982 0.36241 0.37044 0.37946 Eigenvalues --- 0.38353 0.38901 0.39330 0.39975 0.40448 Eigenvalues --- 0.40777 0.41255 0.41481 0.41714 0.41880 Eigenvalues --- 0.42293 0.42648 0.42826 0.43163 0.43463 Eigenvalues --- 0.43625 0.44073 0.44190 0.44297 0.44686 Eigenvalues --- 0.44880 0.46269 0.46813 0.48150 0.48416 Eigenvalues --- 0.51653 0.52240 0.52740 0.52891 0.53138 Eigenvalues --- 0.53294 0.53478 0.53541 0.53650 0.53944 Eigenvalues --- 0.54026 0.54065 0.54390 0.54430 0.55250 Eigenvalues --- 0.56838 0.78136 0.89546 0.89899 0.90183 Eigenvalues --- 0.91669 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.69829947D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.30D-07 SmlDif= 1.00D-05 RMS Error= 0.1248743259D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.38427 -0.24870 -0.16818 -0.05464 0.08725 Iteration 1 RMS(Cart)= 0.00044582 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.49D-03 DCOld= 1.00D+10 DXMaxT= 2.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53832 0.00000 -0.00001 -0.00001 -0.00002 2.53830 R2 2.59091 0.00001 0.00002 0.00003 0.00005 2.59097 R3 2.85346 0.00000 -0.00001 -0.00001 -0.00002 2.85344 R4 2.89080 0.00000 -0.00002 -0.00001 -0.00002 2.89077 R5 2.07019 0.00000 0.00000 0.00000 0.00000 2.07019 R6 2.77177 0.00000 0.00002 0.00001 0.00003 2.77180 R7 2.60963 -0.00001 -0.00002 -0.00001 -0.00002 2.60960 R8 2.90750 0.00000 0.00001 0.00000 0.00001 2.90751 R9 2.06449 0.00000 0.00000 0.00001 0.00001 2.06450 R10 2.66997 0.00000 0.00000 0.00000 -0.00001 2.66997 R11 2.84487 0.00000 -0.00001 0.00000 -0.00001 2.84487 R12 2.07782 0.00000 0.00000 0.00001 0.00001 2.07783 R13 2.70870 -0.00001 0.00000 -0.00001 -0.00001 2.70869 R14 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R15 2.71787 0.00000 0.00001 0.00001 0.00002 2.71789 R16 1.83541 0.00000 0.00000 0.00000 0.00000 1.83540 R17 1.83339 0.00000 0.00000 0.00000 0.00000 1.83338 R18 2.54211 0.00000 0.00000 0.00001 0.00000 2.54211 R19 2.28726 0.00001 0.00000 0.00001 0.00000 2.28726 R20 2.72348 -0.00001 -0.00001 0.00000 -0.00001 2.72346 R21 2.06171 0.00000 0.00000 0.00000 0.00001 2.06171 R22 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R23 2.06775 0.00000 0.00000 0.00000 0.00000 2.06774 R24 2.89382 0.00001 0.00000 0.00001 0.00001 2.89383 R25 2.08209 0.00000 0.00000 0.00001 0.00001 2.08210 R26 2.69649 -0.00002 -0.00002 -0.00003 -0.00005 2.69645 R27 2.88558 0.00000 0.00001 0.00001 0.00001 2.88559 R28 2.91386 0.00001 0.00001 0.00002 0.00004 2.91390 R29 2.06469 0.00000 0.00000 0.00001 0.00001 2.06470 R30 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-0.00002 0.67145 D180 -3.08937 0.00000 -0.00002 -0.00009 -0.00011 -3.08947 D181 0.04096 -0.00001 -0.00008 -0.00012 -0.00020 0.04076 D182 -1.00307 -0.00001 -0.00002 -0.00033 -0.00035 -1.00343 D183 1.10960 0.00000 -0.00001 -0.00029 -0.00030 1.10930 D184 -3.09177 0.00000 0.00001 -0.00029 -0.00028 -3.09205 D185 -2.57181 0.00000 0.00008 -0.00010 -0.00002 -2.57183 D186 1.59083 0.00000 0.00004 -0.00007 -0.00003 1.59080 D187 -0.49547 0.00000 0.00005 -0.00005 0.00000 -0.49546 D188 1.69086 0.00000 0.00008 -0.00011 -0.00003 1.69083 D189 -0.42968 0.00000 0.00005 -0.00008 -0.00003 -0.42971 D190 -2.51598 0.00000 0.00006 -0.00006 0.00000 -2.51598 D191 -0.51381 0.00000 0.00008 -0.00008 0.00000 -0.51380 D192 -2.63435 0.00000 0.00005 -0.00005 0.00000 -2.63435 D193 1.56254 0.00000 0.00006 -0.00003 0.00003 1.56257 D194 -0.68308 0.00000 -0.00005 0.00006 0.00001 -0.68307 D195 -2.73506 0.00000 -0.00006 0.00003 -0.00003 -2.73508 D196 1.54979 0.00001 -0.00003 0.00006 0.00003 1.54982 D197 2.45461 0.00000 0.00006 0.00002 0.00008 2.45469 D198 -0.71696 0.00000 -0.00001 0.00005 0.00004 -0.71692 D199 -1.75767 0.00000 0.00008 0.00007 0.00015 -1.75752 D200 1.35394 0.00000 0.00001 0.00010 0.00011 1.35406 D201 0.22071 0.00000 0.00006 0.00004 0.00010 0.22081 D202 -2.95086 0.00000 0.00000 0.00007 0.00006 -2.95080 D203 1.60274 0.00000 0.00012 0.00000 0.00012 1.60286 D204 -0.49314 0.00000 0.00011 0.00000 0.00010 -0.49304 D205 -2.56635 0.00000 0.00009 0.00000 0.00009 -2.56626 D206 -0.46109 0.00000 0.00010 -0.00001 0.00009 -0.46101 D207 -2.55698 0.00000 0.00009 -0.00001 0.00007 -2.55691 D208 1.65300 0.00000 0.00007 -0.00001 0.00006 1.65306 D209 -2.56555 0.00000 0.00012 -0.00001 0.00011 -2.56544 D210 1.62175 0.00000 0.00010 -0.00001 0.00009 1.62184 D211 -0.45146 0.00000 0.00008 -0.00001 0.00008 -0.45138 D212 1.17465 0.00000 -0.00003 0.00000 -0.00003 1.17462 D213 -0.91296 0.00000 -0.00006 0.00000 -0.00006 -0.91302 D214 -2.95185 0.00001 -0.00004 0.00003 -0.00001 -2.95186 D215 0.56882 0.00000 0.00008 0.00014 0.00021 0.56904 D216 2.70227 0.00000 0.00009 0.00014 0.00023 2.70249 D217 -1.54536 0.00000 0.00009 0.00012 0.00020 -1.54516 D218 -0.60659 0.00000 -0.00009 -0.00004 -0.00013 -0.60672 D219 1.42464 0.00000 -0.00009 -0.00003 -0.00012 1.42451 D220 -2.85132 0.00000 -0.00011 -0.00002 -0.00013 -2.85145 D221 1.48039 0.00000 -0.00008 -0.00003 -0.00011 1.48029 D222 -2.77157 0.00000 -0.00008 -0.00002 -0.00010 -2.77167 D223 -0.76434 0.00000 -0.00010 -0.00001 -0.00011 -0.76445 D224 -2.68879 0.00000 -0.00009 -0.00007 -0.00015 -2.68894 D225 -0.65756 0.00000 -0.00009 -0.00006 -0.00015 -0.65771 D226 1.34967 0.00000 -0.00011 -0.00005 -0.00016 1.34951 D227 -2.98233 0.00000 -0.00039 0.00043 0.00004 -2.98229 D228 -0.85713 0.00000 -0.00040 0.00042 0.00002 -0.85711 D229 1.24755 0.00000 -0.00041 0.00040 0.00000 1.24754 D230 -1.01138 0.00000 0.00002 0.00010 0.00012 -1.01126 D231 1.07446 0.00000 0.00002 0.00008 0.00010 1.07456 D232 -3.12696 0.00000 0.00001 0.00007 0.00007 -3.12689 D233 -3.03934 0.00000 0.00002 0.00008 0.00010 -3.03924 D234 -0.95350 0.00000 0.00002 0.00006 0.00008 -0.95342 D235 1.12826 0.00000 0.00000 0.00005 0.00005 1.12831 D236 1.20220 0.00000 0.00006 0.00007 0.00013 1.20233 D237 -2.99514 0.00000 0.00006 0.00005 0.00011 -2.99504 D238 -0.91338 0.00000 0.00004 0.00004 0.00008 -0.91330 D239 1.09703 0.00000 0.00000 0.00006 0.00006 1.09708 D240 -1.11297 0.00000 -0.00002 0.00008 0.00006 -1.11291 D241 3.11533 0.00000 0.00000 0.00007 0.00007 3.11540 D242 -0.01229 0.00000 -0.00009 0.00006 -0.00003 -0.01233 D243 -3.12422 0.00000 -0.00002 0.00003 0.00001 -3.12421 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002486 0.001800 NO RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-3.887459D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 20:04:31 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 -7.360078 0.814170 0.840751 2 6 0 -5.549361 -0.035187 -0.496821 3 6 0 -6.365928 0.363369 -1.727452 4 6 0 -7.839531 0.004965 -1.468052 5 6 0 -8.256728 0.492855 -0.106342 6 1 0 -6.004631 -0.216752 -2.579773 7 1 0 -8.441451 0.504811 -2.240601 8 1 0 -9.308009 0.617852 0.131095 9 1 0 -5.708116 -1.093579 -0.262893 10 8 0 -6.002810 0.745516 0.659166 11 8 0 -4.216074 0.269741 -0.687519 12 8 0 -6.206944 1.726153 -2.064783 13 1 0 -6.438685 2.258648 -1.286272 14 8 0 -7.940351 -1.418937 -1.598091 15 1 0 -8.794893 -1.695950 -1.231647 16 6 0 -7.810660 1.361500 2.173954 17 8 0 -7.097618 1.090072 3.281895 18 8 0 -8.801755 2.052361 2.247659 19 6 0 -6.173085 -0.011381 3.377189 20 1 0 -5.169230 0.303065 3.087868 21 1 0 -6.189299 -0.302736 4.429249 22 1 0 -6.497924 -0.858217 2.765119 23 6 0 -2.245407 -1.120681 -0.774269 24 6 0 -0.864109 0.813423 -0.959965 25 6 0 -1.724127 1.608329 0.043110 26 6 0 -2.509339 0.658876 0.973543 27 6 0 -3.245190 -0.400550 0.135060 28 1 0 -1.514024 -1.647698 -0.140792 29 1 0 -2.443340 2.196900 -0.533640 30 1 0 -1.795535 0.140289 1.626816 31 1 0 -3.739668 -1.125185 0.789607 32 1 0 -0.477181 1.466985 -1.745395 33 8 0 -1.569181 -0.200421 -1.629769 34 8 0 0.232652 0.290306 -0.203918 35 8 0 -0.926726 2.535599 0.755320 36 1 0 -0.194299 2.029069 1.145423 37 8 0 -3.382701 1.351071 1.839171 38 1 0 -4.171712 1.601486 1.325261 39 6 0 -2.926610 -2.190127 -1.625114 40 8 0 -2.222655 -2.491005 -2.719349 41 8 0 -3.957714 -2.738842 -1.293755 42 6 0 -2.783072 -3.526543 -3.551149 43 1 0 -2.857376 -4.463534 -2.993650 44 1 0 -3.776763 -3.235811 -3.900069 45 1 0 -2.093398 -3.627547 -4.388575 46 6 0 2.599118 0.561925 -0.627149 47 6 0 3.710957 -1.156909 0.564534 48 6 0 3.007200 -2.105513 -0.442787 49 6 0 1.521711 -1.746065 -0.554962 50 6 0 1.332507 -0.246754 -0.960024 51 1 0 3.342186 0.378014 -1.411263 52 1 0 3.083299 -3.123810 -0.038690 53 1 0 1.067294 -2.379839 -1.325599 54 1 0 1.117674 -0.167727 -2.027061 55 1 0 3.642723 -1.554285 1.580003 56 8 0 3.103852 0.131887 0.638694 57 8 0 5.055014 -1.034144 0.164527 58 8 0 3.569187 -2.033759 -1.738144 59 1 0 4.493567 -2.329205 -1.656715 60 8 0 0.920088 -2.029523 0.703245 61 1 0 0.458678 -1.215839 0.970003 62 6 0 2.284637 2.050483 -0.642093 63 8 0 2.475008 2.658990 0.535476 64 8 0 1.887506 2.596312 -1.649247 65 6 0 2.117132 4.062839 0.562320 66 1 0 2.677858 4.610603 -0.197925 67 1 0 1.045145 4.166612 0.382406 68 1 0 2.380670 4.404363 1.563002 69 6 0 7.402286 -1.434214 0.582459 70 6 0 7.492073 0.781625 -0.379705 71 6 0 6.585039 1.416917 0.694711 72 6 0 6.209031 0.400741 1.787621 73 6 0 6.045539 -1.005904 1.192805 74 1 0 7.969264 -1.964575 1.356258 75 1 0 5.668541 1.774952 0.204571 76 1 0 7.052468 0.359704 2.486476 77 1 0 5.763501 -1.711864 1.982633 78 1 0 6.882450 0.381984 -1.198292 79 8 0 8.230673 -0.328117 0.211685 80 8 0 8.398338 1.664459 -0.912255 81 1 0 8.634799 2.286842 -0.198932 82 8 0 7.296888 2.512745 1.257793 83 1 0 6.790605 2.818628 2.027713 84 8 0 5.102184 0.849591 2.545701 85 1 0 4.331840 0.921745 1.945277 86 6 0 7.253957 -2.410416 -0.608007 87 8 0 8.119059 -2.168708 -1.601788 88 8 0 6.461487 -3.324093 -0.634471 89 1 0 8.653531 -1.390119 -1.327003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1287511 0.0229199 0.0212433 Leave Link 202 at Sat Mar 29 20:04:31 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 7753.9588132030 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 20:04:31 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= 712 712 712 712 712 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 20:04:33 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 20:04:33 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_Geom9-213031/Gau-37574.chk" B after Tr= -0.000060 -0.000030 0.000023 Rot= 1.000000 -0.000001 -0.000002 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 20:04:35 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= -2856.97586201858 DIIS: error= 1.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97586201858 IErMin= 1 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-07 BMatP= 6.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.390 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=2.17D-04 OVMax= 1.77D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 1.00D+00 E= -2856.97586323756 Delta-E= -0.000001218985 Rises=F Damp=F DIIS: error= 2.44D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97586323756 IErMin= 2 ErrMin= 2.44D-06 ErrMax= 2.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 6.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-01 0.105D+01 Coeff: -0.507D-01 0.105D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.94D-07 MaxDP=2.90D-05 DE=-1.22D-06 OVMax= 7.65D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.75D-07 CP: 1.00D+00 1.07D+00 E= -2856.97586323225 Delta-E= 0.000000005311 Rises=F Damp=F DIIS: error= 3.79D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97586323756 IErMin= 2 ErrMin= 2.44D-06 ErrMax= 3.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-08 BMatP= 1.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-01 0.654D+00 0.394D+00 Coeff: -0.484D-01 0.654D+00 0.394D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=2.60D-05 DE= 5.31D-09 OVMax= 6.36D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 1.00D+00 1.09D+00 4.69D-01 E= -2856.97586325779 Delta-E= -0.000000025540 Rises=F Damp=F DIIS: error= 8.29D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97586325779 IErMin= 4 ErrMin= 8.29D-07 ErrMax= 8.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 1.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-01 0.242D+00 0.214D+00 0.564D+00 Coeff: -0.204D-01 0.242D+00 0.214D+00 0.564D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.31D-08 MaxDP=6.21D-06 DE=-2.55D-08 OVMax= 1.29D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.04D-08 CP: 1.00D+00 1.09D+00 5.07D-01 7.12D-01 E= -2856.97586325875 Delta-E= -0.000000000957 Rises=F Damp=F DIIS: error= 4.31D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97586325875 IErMin= 5 ErrMin= 4.31D-07 ErrMax= 4.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-10 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.664D-02 0.696D-01 0.872D-01 0.365D+00 0.485D+00 Coeff: -0.664D-02 0.696D-01 0.872D-01 0.365D+00 0.485D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=2.80D-06 DE=-9.57D-10 OVMax= 3.91D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.33D-08 CP: 1.00D+00 1.09D+00 5.12D-01 7.78D-01 6.08D-01 E= -2856.97586325902 Delta-E= -0.000000000275 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97586325902 IErMin= 6 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-11 BMatP= 3.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.629D-03 0.252D-02 0.157D-01 0.105D+00 0.239D+00 0.639D+00 Coeff: -0.629D-03 0.252D-02 0.157D-01 0.105D+00 0.239D+00 0.639D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.86D-09 MaxDP=8.20D-07 DE=-2.75D-10 OVMax= 1.31D-06 SCF Done: E(RB3LYP) = -2856.97586326 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0086 KE= 2.832509517014D+03 PE=-2.219943813723D+04 EE= 8.755993943754D+03 Leave Link 502 at Sat Mar 29 20:06:29 2014, MaxMem= 1048576000 cpu: 905.4 (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 20:06:30 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 20:06:30 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 20:07:24 2014, MaxMem= 1048576000 cpu: 435.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.63403297D-01-8.77683209D-01 5.23963118D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005840 0.000004579 0.000004354 2 6 -0.000006487 -0.000001401 0.000010301 3 6 0.000002676 0.000003408 -0.000004439 4 6 -0.000000594 -0.000003277 -0.000004024 5 6 0.000002224 0.000002090 -0.000001542 6 1 0.000001919 0.000000768 -0.000000702 7 1 -0.000001019 0.000001583 0.000000285 8 1 0.000000059 0.000000580 0.000000688 9 1 0.000000702 -0.000000601 0.000000103 10 8 0.000012927 0.000001212 -0.000009538 11 8 0.000001600 0.000001319 -0.000004715 12 8 -0.000008793 -0.000000134 -0.000001978 13 1 0.000007763 0.000000098 0.000001229 14 8 0.000000503 0.000003929 0.000004186 15 1 -0.000000981 0.000000710 -0.000003421 16 6 0.000001268 -0.000009410 -0.000000696 17 8 0.000000053 -0.000001760 -0.000001747 18 8 -0.000002040 0.000004392 0.000000142 19 6 -0.000000816 0.000006134 0.000004510 20 1 -0.000000693 -0.000000777 0.000002094 21 1 0.000000685 0.000001361 0.000000452 22 1 -0.000000226 -0.000000692 -0.000000378 23 6 0.000003885 -0.000000488 -0.000006073 24 6 -0.000011366 -0.000010746 -0.000016158 25 6 -0.000004273 0.000001277 0.000003567 26 6 -0.000003919 0.000001188 -0.000002258 27 6 0.000001131 0.000003121 0.000004808 28 1 -0.000001139 -0.000000508 0.000000559 29 1 -0.000000713 -0.000000091 -0.000001541 30 1 0.000000331 -0.000002703 0.000001517 31 1 -0.000001129 -0.000000308 -0.000001250 32 1 -0.000000303 0.000002075 0.000000456 33 8 0.000004759 0.000005269 0.000009993 34 8 -0.000003658 0.000005161 0.000014661 35 8 0.000002100 -0.000001767 -0.000003088 36 1 0.000001131 0.000002409 0.000001574 37 8 -0.000000022 0.000003672 -0.000002746 38 1 -0.000000458 -0.000002346 -0.000001145 39 6 -0.000005598 0.000005025 -0.000000174 40 8 0.000002665 0.000000297 -0.000001268 41 8 0.000001816 -0.000001405 0.000001432 42 6 -0.000000599 -0.000002024 0.000000277 43 1 -0.000000530 0.000000066 0.000000421 44 1 -0.000000566 0.000000899 -0.000000258 45 1 0.000000456 0.000000201 0.000000001 46 6 0.000006685 -0.000002068 0.000007294 47 6 -0.000008351 0.000005766 0.000000973 48 6 -0.000001916 -0.000006933 -0.000002106 49 6 -0.000007377 0.000010664 -0.000002911 50 6 0.000006274 -0.000020841 -0.000004936 51 1 -0.000000755 0.000001432 -0.000001632 52 1 0.000001556 0.000000337 0.000001561 53 1 0.000001737 -0.000002379 -0.000001871 54 1 -0.000001076 0.000002520 0.000001044 55 1 0.000001255 -0.000001072 0.000001021 56 8 0.000001885 -0.000001918 -0.000003077 57 8 0.000008011 0.000006723 0.000004773 58 8 0.000001690 0.000003610 0.000002647 59 1 -0.000005375 -0.000003521 0.000000058 60 8 0.000002311 -0.000001040 0.000002113 61 1 0.000003047 0.000002907 -0.000003246 62 6 0.000001901 -0.000002157 -0.000001154 63 8 0.000002051 0.000011833 0.000003625 64 8 -0.000001749 0.000000857 -0.000002584 65 6 -0.000000404 -0.000013946 -0.000001896 66 1 0.000002974 0.000002147 0.000000576 67 1 0.000001269 0.000000750 0.000000738 68 1 -0.000000994 0.000000948 0.000001223 69 6 0.000000635 -0.000001864 0.000005703 70 6 0.000003223 0.000004986 0.000008394 71 6 -0.000002742 -0.000008489 -0.000006868 72 6 -0.000001485 -0.000008482 -0.000006739 73 6 -0.000003916 -0.000003935 -0.000004670 74 1 -0.000001339 0.000000135 0.000001050 75 1 0.000002385 -0.000001915 -0.000001108 76 1 -0.000000236 0.000000532 0.000001049 77 1 -0.000000821 0.000000087 0.000001523 78 1 -0.000001730 -0.000001365 -0.000000063 79 8 -0.000000183 0.000002942 -0.000001554 80 8 0.000000434 -0.000004993 -0.000001350 81 1 -0.000005219 0.000000169 0.000000320 82 8 -0.000001549 0.000012071 0.000013961 83 1 0.000010663 -0.000001146 -0.000006580 84 8 -0.000002886 0.000003328 -0.000002561 85 1 0.000000909 -0.000004343 0.000001245 86 6 0.000011830 -0.000003800 -0.000006778 87 8 -0.000007144 -0.000003464 0.000002437 88 8 -0.000006171 0.000000083 0.000000850 89 1 0.000001803 0.000002457 0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020841 RMS 0.000004412 Leave Link 716 at Sat Mar 29 20:07:24 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 0.000023867 RMS 0.000003227 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 = .32265D-05 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 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -4.79D-08 DEPred=-3.89D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 3.47D-03 DXMaxT set to 2.87D-01 ITU= 0 0 0 0 0 0 1 0 1 -1 1 1 -1 1 -1 1 1 1 1 0 ITU= 1 0 1 1 0 0 0 -1 1 1 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00154 0.00159 0.00209 0.00376 0.00466 Eigenvalues --- 0.00535 0.00546 0.00582 0.00642 0.00671 Eigenvalues --- 0.00698 0.00759 0.00821 0.00954 0.01028 Eigenvalues --- 0.01114 0.01199 0.01280 0.01350 0.01397 Eigenvalues --- 0.01429 0.01473 0.01481 0.01518 0.01541 Eigenvalues --- 0.01553 0.01611 0.01737 0.01761 0.01835 Eigenvalues --- 0.01923 0.02034 0.02120 0.02230 0.02297 Eigenvalues --- 0.02381 0.02841 0.02947 0.03033 0.03322 Eigenvalues --- 0.03336 0.03643 0.03660 0.03837 0.03998 Eigenvalues --- 0.04105 0.04378 0.04419 0.04445 0.04527 Eigenvalues --- 0.04597 0.04658 0.04741 0.04834 0.04878 Eigenvalues --- 0.04922 0.04972 0.05030 0.05064 0.05173 Eigenvalues --- 0.05244 0.05320 0.05419 0.05448 0.05528 Eigenvalues --- 0.05687 0.05696 0.05743 0.05760 0.05895 Eigenvalues --- 0.05977 0.06191 0.06249 0.06300 0.06552 Eigenvalues --- 0.06634 0.06661 0.06699 0.06797 0.06852 Eigenvalues --- 0.07066 0.07091 0.07104 0.07272 0.07373 Eigenvalues --- 0.07442 0.07455 0.07733 0.07968 0.08095 Eigenvalues --- 0.08431 0.08572 0.08812 0.09131 0.09498 Eigenvalues --- 0.09713 0.09884 0.10062 0.10182 0.10242 Eigenvalues --- 0.10321 0.10696 0.10742 0.10784 0.10946 Eigenvalues --- 0.11737 0.11906 0.12131 0.12434 0.12736 Eigenvalues --- 0.13613 0.15018 0.15311 0.15660 0.15864 Eigenvalues --- 0.15909 0.15950 0.15975 0.15988 0.15997 Eigenvalues --- 0.16000 0.16007 0.16018 0.16037 0.16053 Eigenvalues --- 0.16078 0.16096 0.16137 0.16201 0.16222 Eigenvalues --- 0.16474 0.16720 0.16944 0.17060 0.17311 Eigenvalues --- 0.17710 0.17826 0.17970 0.18767 0.18930 Eigenvalues --- 0.19237 0.19545 0.19949 0.20125 0.20263 Eigenvalues --- 0.20678 0.21165 0.21289 0.21564 0.22037 Eigenvalues --- 0.22374 0.23434 0.23597 0.23935 0.24452 Eigenvalues --- 0.24778 0.24883 0.25015 0.25035 0.25102 Eigenvalues --- 0.25286 0.25459 0.25697 0.26172 0.26542 Eigenvalues --- 0.26740 0.26950 0.27269 0.27520 0.27606 Eigenvalues --- 0.27686 0.27788 0.27915 0.28052 0.28440 Eigenvalues --- 0.28710 0.29589 0.29908 0.30256 0.30484 Eigenvalues --- 0.30515 0.30611 0.30662 0.30729 0.30764 Eigenvalues --- 0.30831 0.30868 0.30890 0.30908 0.30978 Eigenvalues --- 0.31053 0.31113 0.31147 0.31154 0.31189 Eigenvalues --- 0.31263 0.31527 0.31577 0.31645 0.31719 Eigenvalues --- 0.31774 0.31835 0.31908 0.31927 0.31935 Eigenvalues --- 0.31946 0.32026 0.32487 0.33316 0.33535 Eigenvalues --- 0.34115 0.35869 0.36280 0.36974 0.37999 Eigenvalues --- 0.38372 0.38588 0.39012 0.39978 0.40451 Eigenvalues --- 0.40762 0.41295 0.41462 0.41594 0.41794 Eigenvalues --- 0.42288 0.42640 0.42965 0.43163 0.43451 Eigenvalues --- 0.43804 0.43927 0.44220 0.44364 0.44674 Eigenvalues --- 0.44883 0.46277 0.46323 0.47931 0.48404 Eigenvalues --- 0.51360 0.52180 0.52724 0.52970 0.53137 Eigenvalues --- 0.53290 0.53395 0.53645 0.53663 0.53938 Eigenvalues --- 0.54029 0.54064 0.54391 0.54524 0.55086 Eigenvalues --- 0.56152 0.80323 0.89552 0.89906 0.90115 Eigenvalues --- 0.92310 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-9.59867998D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.28D-07 SmlDif= 1.00D-05 RMS Error= 0.9273400404D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.27817 -0.14034 -0.20212 0.00089 0.06340 Iteration 1 RMS(Cart)= 0.00037615 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.90D-03 DCOld= 1.00D+10 DXMaxT= 2.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53830 0.00000 0.00000 -0.00001 -0.00001 2.53829 R2 2.59097 0.00001 0.00002 0.00003 0.00005 2.59101 R3 2.85344 0.00000 0.00000 0.00000 -0.00001 2.85343 R4 2.89077 0.00000 -0.00001 0.00000 -0.00001 2.89077 R5 2.07019 0.00000 0.00000 0.00000 0.00000 2.07020 R6 2.77180 0.00000 0.00001 0.00000 0.00001 2.77180 R7 2.60960 0.00000 -0.00001 0.00000 -0.00001 2.60959 R8 2.90751 0.00000 0.00000 0.00001 0.00001 2.90751 R9 2.06450 0.00000 0.00000 0.00000 0.00000 2.06450 R10 2.66997 0.00000 0.00000 0.00000 0.00000 2.66996 R11 2.84487 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1.60355 0.00000 -0.00001 0.00003 0.00002 1.60357 D146 -0.52954 0.00000 -0.00001 0.00001 0.00001 -0.52953 D147 -0.60914 0.00000 -0.00003 -0.00004 -0.00006 -0.60921 D148 -2.71323 0.00000 -0.00005 -0.00004 -0.00008 -2.71331 D149 1.49091 0.00000 -0.00004 -0.00003 -0.00007 1.49083 D150 -2.45540 0.00000 -0.00003 0.00011 0.00008 -2.45532 D151 -0.34246 0.00000 -0.00001 0.00009 0.00008 -0.34238 D152 1.66997 0.00000 -0.00002 0.00011 0.00008 1.67005 D153 0.98143 0.00000 0.00002 0.00005 0.00007 0.98150 D154 3.06848 0.00000 0.00002 0.00007 0.00008 3.06856 D155 -1.15403 0.00000 0.00001 0.00009 0.00010 -1.15393 D156 3.02143 0.00000 0.00001 0.00005 0.00006 3.02149 D157 -1.17471 0.00000 0.00002 0.00006 0.00008 -1.17463 D158 0.88597 0.00000 0.00001 0.00009 0.00010 0.88607 D159 -1.16757 0.00000 0.00002 0.00006 0.00009 -1.16748 D160 0.91948 0.00000 0.00002 0.00008 0.00010 0.91958 D161 2.98016 0.00000 0.00002 0.00011 0.00012 2.98028 D162 1.09111 0.00000 0.00000 0.00011 0.00011 1.09121 D163 -3.06930 0.00000 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D181 0.04076 0.00000 -0.00006 -0.00005 -0.00011 0.04066 D182 -1.00343 0.00000 -0.00018 -0.00014 -0.00032 -1.00374 D183 1.10930 0.00000 -0.00015 -0.00013 -0.00028 1.10902 D184 -3.09205 0.00000 -0.00014 -0.00014 -0.00028 -3.09232 D185 -2.57183 0.00000 0.00003 0.00005 0.00009 -2.57175 D186 1.59080 0.00000 0.00002 0.00004 0.00006 1.59087 D187 -0.49546 0.00000 0.00003 0.00004 0.00008 -0.49539 D188 1.69083 0.00000 0.00003 0.00005 0.00007 1.69091 D189 -0.42971 0.00000 0.00001 0.00004 0.00005 -0.42966 D190 -2.51598 0.00000 0.00003 0.00004 0.00007 -2.51592 D191 -0.51380 0.00000 0.00005 0.00006 0.00011 -0.51369 D192 -2.63435 0.00000 0.00004 0.00005 0.00009 -2.63426 D193 1.56257 0.00000 0.00005 0.00006 0.00011 1.56267 D194 -0.68307 0.00000 -0.00001 -0.00002 -0.00002 -0.68309 D195 -2.73508 0.00000 -0.00003 -0.00001 -0.00004 -2.73513 D196 1.54982 0.00000 -0.00002 -0.00004 -0.00005 1.54976 D197 2.45469 0.00000 0.00001 0.00002 0.00003 2.45473 D198 -0.71692 0.00000 -0.00002 0.00002 0.00000 -0.71692 D199 -1.75752 0.00000 0.00005 0.00002 0.00006 -1.75745 D200 1.35406 0.00000 0.00001 0.00002 0.00003 1.35409 D201 0.22081 0.00000 0.00003 0.00003 0.00007 0.22088 D202 -2.95080 0.00000 0.00000 0.00004 0.00003 -2.95077 D203 1.60286 0.00000 0.00002 -0.00005 -0.00003 1.60283 D204 -0.49304 0.00000 0.00001 -0.00005 -0.00004 -0.49308 D205 -2.56626 0.00000 0.00001 -0.00004 -0.00004 -2.56630 D206 -0.46101 0.00000 0.00001 -0.00006 -0.00005 -0.46106 D207 -2.55691 0.00000 0.00000 -0.00006 -0.00006 -2.55697 D208 1.65306 0.00000 0.00000 -0.00006 -0.00006 1.65300 D209 -2.56544 0.00000 0.00002 -0.00006 -0.00004 -2.56548 D210 1.62184 0.00000 0.00001 -0.00006 -0.00005 1.62180 D211 -0.45138 0.00000 0.00001 -0.00005 -0.00004 -0.45142 D212 1.17462 0.00000 -0.00001 0.00004 0.00003 1.17465 D213 -0.91302 0.00000 -0.00001 0.00002 0.00001 -0.91301 D214 -2.95186 0.00000 0.00001 0.00000 0.00001 -2.95185 D215 0.56904 0.00000 0.00006 -0.00007 -0.00001 0.56903 D216 2.70249 0.00000 0.00007 -0.00008 -0.00001 2.70248 D217 -1.54516 0.00000 0.00005 -0.00005 0.00000 -1.54516 D218 -0.60672 0.00000 -0.00002 0.00008 0.00006 -0.60666 D219 1.42451 0.00000 -0.00001 0.00009 0.00008 1.42460 D220 -2.85145 0.00000 -0.00002 0.00007 0.00005 -2.85139 D221 1.48029 0.00000 0.00000 0.00006 0.00006 1.48034 D222 -2.77167 0.00000 0.00001 0.00007 0.00008 -2.77159 D223 -0.76445 0.00000 0.00000 0.00005 0.00005 -0.76440 D224 -2.68894 0.00000 -0.00002 0.00010 0.00007 -2.68887 D225 -0.65771 0.00000 -0.00001 0.00011 0.00009 -0.65762 D226 1.34951 0.00000 -0.00002 0.00009 0.00007 1.34958 D227 -2.98229 0.00000 -0.00004 -0.00022 -0.00026 -2.98255 D228 -0.85711 0.00000 -0.00004 -0.00023 -0.00027 -0.85738 D229 1.24754 0.00000 -0.00006 -0.00019 -0.00025 1.24730 D230 -1.01126 0.00000 0.00001 -0.00008 -0.00008 -1.01134 D231 1.07456 0.00000 0.00000 -0.00006 -0.00006 1.07449 D232 -3.12689 0.00000 -0.00002 -0.00006 -0.00008 -3.12697 D233 -3.03924 0.00000 -0.00001 -0.00009 -0.00009 -3.03933 D234 -0.95342 0.00000 -0.00001 -0.00007 -0.00008 -0.95350 D235 1.12831 0.00000 -0.00003 -0.00006 -0.00009 1.12822 D236 1.20233 0.00000 0.00001 -0.00007 -0.00006 1.20227 D237 -2.99504 0.00000 0.00001 -0.00005 -0.00004 -2.99508 D238 -0.91330 0.00000 -0.00001 -0.00005 -0.00005 -0.91336 D239 1.09708 0.00000 0.00005 0.00009 0.00014 1.09722 D240 -1.11291 0.00000 0.00004 0.00006 0.00010 -1.11281 D241 3.11540 0.00000 0.00005 0.00007 0.00012 3.11553 D242 -0.01233 0.00000 -0.00006 -0.00002 -0.00007 -0.01240 D243 -3.12421 0.00000 -0.00002 -0.00002 -0.00004 -3.12426 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001903 0.001800 NO RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-2.142754D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 20:07:25 2014, MaxMem= 1048576000 cpu: 2.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.360164 0.813887 0.840661 2 6 0 -5.549435 -0.035188 -0.497037 3 6 0 -6.366010 0.363420 -1.727641 4 6 0 -7.839604 0.004951 -1.468254 5 6 0 -8.256793 0.492517 -0.106426 6 1 0 -6.004721 -0.216635 -2.580012 7 1 0 -8.441558 0.504969 -2.240668 8 1 0 -9.308085 0.617235 0.131111 9 1 0 -5.708188 -1.093581 -0.263108 10 8 0 -6.002874 0.745531 0.658947 11 8 0 -4.216161 0.269755 -0.687746 12 8 0 -6.207072 1.726237 -2.064852 13 1 0 -6.437858 2.258616 -1.285979 14 8 0 -7.940394 -1.418921 -1.598607 15 1 0 -8.795011 -1.696023 -1.232406 16 6 0 -7.810782 1.360932 2.173964 17 8 0 -7.097384 1.089857 3.281763 18 8 0 -8.802169 2.051355 2.247865 19 6 0 -6.172681 -0.011442 3.377065 20 1 0 -5.168862 0.303223 3.087851 21 1 0 -6.188936 -0.302897 4.429099 22 1 0 -6.497285 -0.858286 2.764883 23 6 0 -2.245391 -1.120562 -0.774154 24 6 0 -0.864187 0.813586 -0.959977 25 6 0 -1.724355 1.608581 0.042913 26 6 0 -2.509572 0.659190 0.973408 27 6 0 -3.245297 -0.400375 0.134999 28 1 0 -1.514059 -1.647466 -0.140522 29 1 0 -2.443559 2.197016 -0.533987 30 1 0 -1.795772 0.140711 1.626775 31 1 0 -3.739789 -1.124968 0.789583 32 1 0 -0.477250 1.467084 -1.745460 33 8 0 -1.569129 -0.200392 -1.629697 34 8 0 0.232571 0.290690 -0.203777 35 8 0 -0.927072 2.536008 0.755061 36 1 0 -0.194654 2.029590 1.145329 37 8 0 -3.383009 1.351434 1.838916 38 1 0 -4.172104 1.601570 1.325002 39 6 0 -2.926456 -2.190158 -1.624924 40 8 0 -2.222336 -2.491177 -2.719017 41 8 0 -3.957590 -2.738857 -1.293637 42 6 0 -2.782611 -3.526850 -3.550750 43 1 0 -2.856937 -4.463771 -2.993136 44 1 0 -3.776274 -3.236202 -3.899822 45 1 0 -2.092831 -3.627930 -4.388080 46 6 0 2.599089 0.562107 -0.626935 47 6 0 3.710887 -1.156777 0.564677 48 6 0 3.006950 -2.105374 -0.442555 49 6 0 1.521495 -1.745790 -0.554607 50 6 0 1.332434 -0.246535 -0.959796 51 1 0 3.342108 0.378217 -1.411100 52 1 0 3.083025 -3.123659 -0.038422 53 1 0 1.066917 -2.379608 -1.325114 54 1 0 1.117653 -0.167568 -2.026846 55 1 0 3.642765 -1.554124 1.580166 56 8 0 3.103862 0.132048 0.638875 57 8 0 5.054908 -1.034106 0.164506 58 8 0 3.568795 -2.033691 -1.737971 59 1 0 4.493136 -2.329290 -1.656649 60 8 0 0.919993 -2.029012 0.703715 61 1 0 0.458720 -1.215233 0.970412 62 6 0 2.284599 2.050672 -0.641843 63 8 0 2.474818 2.659100 0.535799 64 8 0 1.887540 2.596548 -1.648994 65 6 0 2.116995 4.062943 0.562686 66 1 0 2.678089 4.610803 -0.197225 67 1 0 1.045093 4.166825 0.382340 68 1 0 2.380132 4.404325 1.563525 69 6 0 7.402171 -1.434476 0.582150 70 6 0 7.492205 0.781409 -0.379866 71 6 0 6.585392 1.416781 0.694655 72 6 0 6.209283 0.400590 1.787510 73 6 0 6.045549 -1.006005 1.192661 74 1 0 7.969149 -1.964999 1.355837 75 1 0 5.668932 1.775035 0.204608 76 1 0 7.052739 0.359405 2.486335 77 1 0 5.763520 -1.711953 1.982506 78 1 0 6.882445 0.381918 -1.198427 79 8 0 8.230691 -0.328470 0.211384 80 8 0 8.398556 1.664140 -0.912438 81 1 0 8.635155 2.286429 -0.199084 82 8 0 7.297521 2.512441 1.257775 83 1 0 6.791262 2.818540 2.027625 84 8 0 5.102532 0.849548 2.545682 85 1 0 4.332139 0.921734 1.945323 86 6 0 7.253561 -2.410526 -0.608425 87 8 0 8.118645 -2.168875 -1.602232 88 8 0 6.460927 -3.324061 -0.634928 89 1 0 8.653241 -1.390380 -1.327416 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1287536 0.0229199 0.0212432 Leave Link 202 at Sat Mar 29 20:07:25 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7753.9641951504 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 20:07:25 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= 712 712 712 712 712 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 20:07:27 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 20:07:27 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_Geom9-213031/Gau-37574.chk" B after Tr= -0.000058 -0.000012 -0.000029 Rot= 1.000000 -0.000006 -0.000001 -0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 20:07:29 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= -2856.97586244074 DIIS: error= 1.20D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97586244074 IErMin= 1 ErrMin= 1.20D-05 ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-07 BMatP= 4.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.390 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=1.80D-04 OVMax= 1.33D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.41D-06 CP: 1.00D+00 E= -2856.97586327099 Delta-E= -0.000000830250 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97586327099 IErMin= 2 ErrMin= 2.11D-06 ErrMax= 2.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 4.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-01 0.105D+01 Coeff: -0.482D-01 0.105D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.63D-07 MaxDP=3.02D-05 DE=-8.30D-07 OVMax= 8.21D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.51D-07 CP: 1.00D+00 1.07D+00 E= -2856.97586326319 Delta-E= 0.000000007805 Rises=F Damp=F DIIS: error= 3.97D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97586327099 IErMin= 2 ErrMin= 2.11D-06 ErrMax= 3.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-08 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-01 0.669D+00 0.380D+00 Coeff: -0.495D-01 0.669D+00 0.380D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=2.78D-05 DE= 7.81D-09 OVMax= 6.62D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 9.17D-08 CP: 1.00D+00 1.09D+00 4.51D-01 E= -2856.97586328566 Delta-E= -0.000000022470 Rises=F Damp=F DIIS: error= 7.78D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97586328566 IErMin= 4 ErrMin= 7.78D-07 ErrMax= 7.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-01 0.245D+00 0.204D+00 0.572D+00 Coeff: -0.210D-01 0.245D+00 0.204D+00 0.572D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.60D-08 MaxDP=5.14D-06 DE=-2.25D-08 OVMax= 1.07D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.55D-08 CP: 1.00D+00 1.09D+00 4.80D-01 7.04D-01 E= -2856.97586328639 Delta-E= -0.000000000737 Rises=F Damp=F DIIS: error= 3.72D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97586328639 IErMin= 5 ErrMin= 3.72D-07 ErrMax= 3.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-10 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.672D-02 0.697D-01 0.806D-01 0.355D+00 0.501D+00 Coeff: -0.672D-02 0.697D-01 0.806D-01 0.355D+00 0.501D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=2.56D-06 DE=-7.37D-10 OVMax= 3.42D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 1.09D+00 4.89D-01 7.78D-01 6.27D-01 E= -2856.97586328651 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97586328651 IErMin= 6 ErrMin= 1.26D-07 ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 2.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-02 0.700D-02 0.189D-01 0.120D+00 0.268D+00 0.587D+00 Coeff: -0.105D-02 0.700D-02 0.189D-01 0.120D+00 0.268D+00 0.587D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.13D-09 MaxDP=8.90D-07 DE=-1.22D-10 OVMax= 1.34D-06 SCF Done: E(RB3LYP) = -2856.97586329 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0086 KE= 2.832509603065D+03 PE=-2.219944871963D+04 EE= 8.755999058127D+03 Leave Link 502 at Sat Mar 29 20:09:23 2014, MaxMem= 1048576000 cpu: 905.7 (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 20:09:24 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 20:09:24 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 20:10:18 2014, MaxMem= 1048576000 cpu: 435.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.64460690D-01-8.77935705D-01 5.24030204D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006243 0.000002387 0.000007020 2 6 -0.000006621 0.000000179 0.000008566 3 6 0.000002096 0.000000962 -0.000003191 4 6 -0.000001142 -0.000000377 -0.000004412 5 6 0.000002368 0.000001503 -0.000000945 6 1 0.000001165 0.000000918 -0.000000536 7 1 0.000000112 0.000000735 0.000000361 8 1 -0.000000159 0.000000520 0.000000615 9 1 -0.000000371 0.000000155 -0.000000473 10 8 0.000006497 -0.000000269 -0.000010361 11 8 0.000007265 0.000000373 -0.000003746 12 8 -0.000005864 0.000000684 -0.000001087 13 1 0.000005190 0.000000982 0.000000498 14 8 -0.000000106 0.000001358 0.000004391 15 1 -0.000001157 0.000000986 -0.000002863 16 6 0.000003469 -0.000003073 -0.000000965 17 8 -0.000005852 -0.000002702 0.000000416 18 8 -0.000002317 0.000003310 -0.000001686 19 6 0.000003569 0.000004717 -0.000000821 20 1 -0.000000285 -0.000001254 0.000003252 21 1 0.000001300 0.000001065 0.000000187 22 1 -0.000002160 -0.000000585 0.000001014 23 6 -0.000001593 -0.000007005 0.000002161 24 6 -0.000010608 0.000003583 -0.000011508 25 6 0.000002912 -0.000001158 0.000004277 26 6 0.000000851 0.000001726 -0.000000630 27 6 0.000001328 0.000001764 0.000001500 28 1 0.000000534 0.000000120 -0.000000001 29 1 0.000000061 0.000000376 -0.000000211 30 1 0.000000598 -0.000002344 0.000000631 31 1 -0.000000805 0.000000406 -0.000001037 32 1 -0.000000865 0.000000140 0.000000218 33 8 0.000007215 0.000005803 0.000004043 34 8 -0.000001609 -0.000001958 0.000004639 35 8 -0.000002111 -0.000003279 -0.000004084 36 1 -0.000000665 0.000001552 0.000000041 37 8 0.000000637 0.000004113 -0.000001893 38 1 -0.000001470 -0.000000408 -0.000000552 39 6 -0.000004914 0.000005141 -0.000003332 40 8 0.000002105 -0.000000204 -0.000001358 41 8 0.000001843 -0.000000598 0.000003476 42 6 0.000000149 -0.000000695 0.000001254 43 1 -0.000000751 0.000000127 0.000000109 44 1 -0.000000302 0.000000433 -0.000000434 45 1 0.000000129 -0.000000024 -0.000000031 46 6 -0.000001387 0.000003573 0.000000560 47 6 -0.000009378 -0.000001256 -0.000004673 48 6 0.000002054 -0.000001660 0.000002257 49 6 -0.000006091 0.000002066 0.000004342 50 6 0.000002301 -0.000004665 -0.000001818 51 1 0.000001250 -0.000000146 0.000000916 52 1 0.000000331 -0.000000056 0.000000272 53 1 0.000000596 -0.000001342 -0.000001027 54 1 -0.000000764 0.000002070 0.000000622 55 1 -0.000000876 -0.000001221 -0.000000093 56 8 0.000005995 -0.000001876 -0.000001527 57 8 0.000003057 0.000012325 0.000004011 58 8 0.000006068 0.000000624 0.000002736 59 1 -0.000003627 -0.000003210 -0.000001367 60 8 0.000001738 -0.000005007 0.000000882 61 1 -0.000000465 0.000002835 -0.000001016 62 6 -0.000000423 -0.000008400 0.000007432 63 8 0.000005090 0.000006197 -0.000000595 64 8 0.000000979 0.000003449 -0.000005599 65 6 0.000001179 -0.000004014 0.000001100 66 1 0.000000486 0.000000542 -0.000000571 67 1 0.000000220 0.000000175 -0.000000622 68 1 -0.000001279 -0.000000395 0.000000621 69 6 -0.000000627 -0.000000971 -0.000002976 70 6 0.000007497 0.000005865 0.000001262 71 6 -0.000004273 0.000003094 0.000003445 72 6 -0.000005002 -0.000004013 0.000004884 73 6 0.000000111 -0.000008580 -0.000002438 74 1 -0.000000973 -0.000000236 -0.000000045 75 1 0.000001675 -0.000000836 0.000000257 76 1 0.000000631 -0.000000203 -0.000000851 77 1 -0.000000550 0.000001365 0.000001277 78 1 -0.000001696 -0.000001698 0.000001656 79 8 0.000000884 -0.000002915 0.000001401 80 8 0.000001500 -0.000006677 -0.000005624 81 1 -0.000002010 0.000004740 0.000000962 82 8 -0.000008521 0.000001555 0.000006746 83 1 0.000009215 -0.000004769 -0.000007162 84 8 -0.000002636 0.000001583 -0.000006846 85 1 0.000000829 -0.000002451 0.000001916 86 6 0.000016101 -0.000004987 0.000000117 87 8 -0.000008698 -0.000001073 0.000001908 88 8 -0.000006384 -0.000000119 -0.000000088 89 1 0.000002453 0.000000538 0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016101 RMS 0.000003547 Leave Link 716 at Sat Mar 29 20:10:18 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015949 RMS 0.000002453 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 = .24525D-05 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -2.75D-08 DEPred=-2.14D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 2.89D-03 DXMaxT set to 2.87D-01 ITU= 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 1 -1 1 1 1 1 ITU= 0 1 0 1 1 0 0 0 -1 1 1 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00136 0.00159 0.00213 0.00368 0.00430 Eigenvalues --- 0.00532 0.00547 0.00578 0.00638 0.00656 Eigenvalues --- 0.00691 0.00759 0.00793 0.00950 0.00987 Eigenvalues --- 0.01071 0.01198 0.01280 0.01340 0.01394 Eigenvalues --- 0.01429 0.01473 0.01479 0.01516 0.01539 Eigenvalues --- 0.01546 0.01611 0.01706 0.01739 0.01838 Eigenvalues --- 0.01925 0.02021 0.02146 0.02230 0.02299 Eigenvalues --- 0.02381 0.02851 0.02980 0.03035 0.03320 Eigenvalues --- 0.03341 0.03648 0.03659 0.03841 0.03999 Eigenvalues --- 0.04100 0.04385 0.04417 0.04440 0.04514 Eigenvalues --- 0.04571 0.04658 0.04740 0.04824 0.04874 Eigenvalues --- 0.04922 0.04974 0.05031 0.05084 0.05168 Eigenvalues --- 0.05246 0.05319 0.05416 0.05449 0.05527 Eigenvalues --- 0.05697 0.05709 0.05760 0.05780 0.05878 Eigenvalues --- 0.05997 0.06174 0.06256 0.06296 0.06552 Eigenvalues --- 0.06637 0.06664 0.06747 0.06801 0.06876 Eigenvalues --- 0.07058 0.07080 0.07104 0.07281 0.07369 Eigenvalues --- 0.07449 0.07475 0.07739 0.07961 0.08078 Eigenvalues --- 0.08468 0.08577 0.08812 0.09252 0.09496 Eigenvalues --- 0.09747 0.09874 0.10078 0.10206 0.10242 Eigenvalues --- 0.10347 0.10695 0.10753 0.10791 0.10952 Eigenvalues --- 0.11710 0.11880 0.12086 0.12406 0.12721 Eigenvalues --- 0.13808 0.15044 0.15322 0.15653 0.15855 Eigenvalues --- 0.15880 0.15950 0.15970 0.15996 0.16000 Eigenvalues --- 0.16004 0.16011 0.16017 0.16032 0.16053 Eigenvalues --- 0.16067 0.16096 0.16108 0.16202 0.16244 Eigenvalues --- 0.16466 0.16805 0.16923 0.17041 0.17323 Eigenvalues --- 0.17807 0.17898 0.17972 0.18780 0.18905 Eigenvalues --- 0.19302 0.19554 0.19959 0.20134 0.20251 Eigenvalues --- 0.20733 0.21187 0.21294 0.21664 0.22041 Eigenvalues --- 0.22407 0.23511 0.23589 0.23917 0.24465 Eigenvalues --- 0.24769 0.24921 0.25014 0.25041 0.25129 Eigenvalues --- 0.25307 0.25419 0.25886 0.26253 0.26659 Eigenvalues --- 0.26822 0.26862 0.27357 0.27516 0.27624 Eigenvalues --- 0.27678 0.27765 0.28009 0.28111 0.28708 Eigenvalues --- 0.28925 0.29637 0.29883 0.30280 0.30502 Eigenvalues --- 0.30517 0.30613 0.30669 0.30730 0.30764 Eigenvalues --- 0.30832 0.30867 0.30901 0.30907 0.30982 Eigenvalues --- 0.31066 0.31121 0.31147 0.31155 0.31188 Eigenvalues --- 0.31304 0.31530 0.31594 0.31695 0.31729 Eigenvalues --- 0.31775 0.31814 0.31908 0.31929 0.31932 Eigenvalues --- 0.31946 0.32022 0.32562 0.33299 0.33530 Eigenvalues --- 0.34172 0.35506 0.36316 0.37198 0.37734 Eigenvalues --- 0.38422 0.38566 0.39322 0.40073 0.40362 Eigenvalues --- 0.40769 0.41287 0.41425 0.41541 0.41795 Eigenvalues --- 0.42281 0.42626 0.42878 0.43159 0.43395 Eigenvalues --- 0.43885 0.44096 0.44249 0.44365 0.44692 Eigenvalues --- 0.44974 0.46238 0.46486 0.47519 0.48948 Eigenvalues --- 0.50820 0.52145 0.52718 0.52927 0.53096 Eigenvalues --- 0.53290 0.53435 0.53649 0.53692 0.53922 Eigenvalues --- 0.54032 0.54060 0.54293 0.54392 0.54552 Eigenvalues --- 0.57070 0.79893 0.89545 0.89907 0.90097 Eigenvalues --- 0.91819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-5.68445318D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.28D-07 SmlDif= 1.00D-05 RMS Error= 0.7730710719D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.50888 -0.23564 -0.54275 0.17711 0.09239 Iteration 1 RMS(Cart)= 0.00051903 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.29D-03 DCOld= 1.00D+10 DXMaxT= 2.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53829 0.00000 0.00000 0.00000 -0.00001 2.53828 R2 2.59101 0.00001 0.00002 0.00003 0.00005 2.59106 R3 2.85343 0.00000 0.00000 -0.00001 -0.00001 2.85342 R4 2.89077 0.00000 0.00000 0.00000 0.00000 2.89077 R5 2.07020 0.00000 0.00000 0.00000 0.00000 2.07020 R6 2.77180 0.00000 0.00000 0.00000 0.00000 2.77180 R7 2.60959 0.00001 0.00000 0.00001 0.00001 2.60960 R8 2.90751 0.00000 0.00000 0.00001 0.00001 2.90752 R9 2.06450 0.00000 0.00000 0.00000 0.00000 2.06451 R10 2.66996 0.00000 0.00000 0.00000 0.00000 2.66996 R11 2.84486 0.00000 0.00000 0.00000 0.00000 2.84486 R12 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 R13 2.70868 0.00000 -0.00001 0.00000 -0.00001 2.70867 R14 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R15 2.71790 0.00000 0.00001 0.00001 0.00001 2.71791 R16 1.83540 0.00000 0.00000 0.00000 0.00000 1.83540 R17 1.83338 0.00000 0.00000 0.00000 0.00000 1.83338 R18 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R19 2.28727 0.00000 0.00001 0.00000 0.00001 2.28727 R20 2.72345 0.00000 -0.00001 -0.00001 -0.00001 2.72343 R21 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R22 2.06317 0.00000 0.00000 0.00000 0.00000 2.06317 R23 2.06775 0.00000 0.00000 0.00000 0.00001 2.06775 R24 2.89384 0.00000 0.00001 0.00000 0.00001 2.89384 R25 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 R26 2.69642 0.00000 -0.00002 0.00001 -0.00001 2.69641 R27 2.88559 0.00000 0.00000 -0.00001 -0.00001 2.88558 R28 2.91391 0.00000 0.00001 -0.00001 0.00001 2.91392 R29 2.06470 0.00000 0.00001 0.00000 0.00001 2.06471 R30 2.65479 -0.00001 -0.00003 0.00001 -0.00002 2.65477 R31 2.70445 0.00001 0.00001 -0.00001 0.00001 2.70445 R32 2.91761 0.00000 0.00000 0.00000 0.00000 2.91761 R33 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R34 2.67444 0.00000 0.00000 0.00000 0.00000 2.67444 R35 2.90729 0.00000 0.00000 0.00000 0.00000 2.90729 R36 2.07459 0.00000 0.00000 0.00001 0.00001 2.07460 R37 2.66659 0.00000 0.00000 0.00000 0.00000 2.66659 R38 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 R39 2.71876 0.00001 0.00003 0.00001 0.00004 2.71879 R40 1.83722 0.00000 0.00000 0.00000 0.00000 1.83722 R41 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R42 2.52364 0.00000 0.00001 0.00000 0.00001 2.52365 R43 2.29433 0.00000 0.00000 0.00000 0.00000 2.29433 R44 2.72429 0.00000 0.00000 0.00000 0.00000 2.72430 R45 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R46 2.06464 0.00000 0.00000 0.00000 0.00000 2.06465 R47 2.05897 0.00000 0.00000 0.00000 0.00000 2.05897 R48 2.90865 0.00001 0.00001 0.00001 0.00002 2.90868 R49 2.07079 0.00000 0.00000 0.00000 0.00000 2.07079 R50 2.70041 0.00000 -0.00001 0.00000 -0.00001 2.70040 R51 2.87521 0.00000 0.00001 0.00000 0.00000 2.87522 R52 2.93357 0.00000 0.00002 0.00000 0.00002 2.93359 R53 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R54 2.69580 0.00000 -0.00001 0.00000 -0.00002 2.69578 R55 2.66014 0.00000 0.00001 0.00000 0.00001 2.66015 R56 2.89593 0.00000 0.00000 0.00001 0.00000 2.89593 R57 2.07527 0.00000 0.00000 0.00000 0.00000 2.07527 R58 2.67175 0.00000 0.00000 -0.00001 -0.00001 2.67174 R59 2.95649 0.00000 -0.00005 0.00001 -0.00004 2.95646 R60 2.07186 0.00000 0.00000 0.00000 0.00001 2.07186 R61 2.68939 0.00000 0.00001 -0.00001 0.00000 2.68939 R62 2.06228 0.00000 0.00000 0.00000 0.00000 2.06228 R63 2.69858 0.00000 -0.00002 -0.00001 -0.00003 2.69856 R64 1.84032 0.00000 0.00000 0.00000 0.00000 1.84032 R65 1.83813 0.00000 0.00000 0.00000 0.00000 1.83812 R66 2.53055 0.00000 0.00001 0.00000 0.00001 2.53055 R67 2.29116 0.00001 0.00000 0.00000 0.00000 2.29116 R68 2.73817 0.00000 -0.00002 -0.00001 -0.00003 2.73814 R69 2.06356 0.00000 0.00001 0.00000 0.00001 2.06357 R70 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R71 2.05925 0.00000 0.00001 0.00000 0.00001 2.05925 R72 2.92556 0.00000 0.00001 0.00000 0.00001 2.92557 R73 2.07139 0.00000 0.00000 0.00000 0.00000 2.07139 R74 2.70380 0.00000 0.00000 0.00000 0.00001 2.70381 R75 2.92281 0.00000 0.00002 0.00000 0.00002 2.92283 R76 2.91570 0.00000 -0.00003 0.00002 -0.00002 2.91568 R77 2.07134 0.00000 0.00001 0.00000 0.00001 2.07134 R78 2.75587 0.00000 -0.00001 0.00000 -0.00001 2.75586 R79 2.59404 0.00000 0.00000 0.00001 0.00001 2.59405 R80 2.90823 0.00000 0.00000 0.00000 0.00000 2.90823 R81 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 R82 2.68893 0.00000 0.00003 -0.00002 0.00001 2.68894 R83 2.90254 0.00000 -0.00001 0.00000 -0.00002 2.90252 R84 2.07136 0.00000 0.00000 0.00000 0.00001 2.07136 R85 2.67334 0.00000 0.00001 0.00000 0.00001 2.67334 R86 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 R87 1.84391 0.00000 0.00000 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0.00000 0.00000 0.00000 1.95272 A15 1.86369 0.00000 0.00001 0.00000 0.00001 1.86370 A16 1.92033 0.00000 0.00001 0.00002 0.00003 1.92037 A17 1.87544 0.00000 0.00000 -0.00001 0.00000 1.87543 A18 1.85819 0.00000 -0.00001 0.00000 -0.00001 1.85818 A19 1.91397 0.00000 -0.00001 0.00000 -0.00001 1.91396 A20 1.96547 0.00000 0.00000 -0.00002 -0.00002 1.96545 A21 1.92768 0.00000 0.00001 0.00000 0.00001 1.92769 A22 2.12979 0.00000 0.00002 0.00002 0.00003 2.12983 A23 2.05435 0.00000 -0.00001 -0.00001 -0.00002 2.05433 A24 2.09878 0.00000 -0.00001 -0.00001 -0.00001 2.09876 A25 2.02307 0.00000 -0.00003 -0.00003 -0.00006 2.02301 A26 2.05991 0.00000 -0.00002 0.00000 -0.00002 2.05989 A27 1.88661 0.00000 0.00000 0.00000 0.00000 1.88661 A28 1.88740 0.00000 0.00001 0.00000 0.00001 1.88741 A29 2.08965 0.00002 0.00004 0.00000 0.00003 2.08969 A30 2.10019 -0.00001 -0.00002 0.00000 -0.00001 2.10017 A31 2.09328 -0.00001 -0.00002 0.00000 -0.00002 2.09326 A32 2.15161 0.00001 0.00005 -0.00002 0.00003 2.15164 A33 1.93095 0.00000 0.00001 -0.00001 0.00000 1.93095 A34 1.83192 0.00000 0.00000 0.00000 0.00000 1.83192 A35 1.94343 0.00000 0.00001 0.00000 0.00001 1.94344 A36 1.92424 0.00000 0.00000 0.00000 0.00000 1.92423 A37 1.92608 0.00000 -0.00001 0.00001 0.00000 1.92607 A38 1.90507 0.00000 0.00000 0.00000 0.00000 1.90508 A39 1.89324 0.00000 -0.00002 0.00001 -0.00001 1.89323 A40 1.94137 0.00000 0.00002 -0.00001 0.00001 1.94138 A41 1.94870 0.00000 0.00000 0.00000 0.00000 1.94870 A42 1.91625 0.00000 0.00000 0.00000 0.00000 1.91625 A43 1.85614 0.00000 0.00000 0.00000 -0.00001 1.85613 A44 1.90608 0.00000 0.00000 0.00000 0.00000 1.90608 A45 1.93560 0.00000 -0.00001 0.00001 -0.00001 1.93559 A46 1.98478 0.00000 0.00000 0.00000 -0.00001 1.98477 A47 1.84649 0.00000 0.00001 0.00000 0.00001 1.84649 A48 1.84075 0.00000 0.00001 0.00001 0.00002 1.84077 A49 1.90393 0.00000 0.00000 0.00000 -0.00001 1.90392 A50 1.95275 -0.00001 0.00001 -0.00001 0.00000 1.95274 A51 1.93762 0.00000 -0.00001 0.00001 0.00000 1.93762 A52 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-1.75745 0.00000 0.00000 -0.00001 -0.00001 -1.75747 D200 1.35409 0.00000 0.00003 0.00004 0.00007 1.35416 D201 0.22088 0.00000 0.00000 -0.00001 -0.00001 0.22087 D202 -2.95077 0.00000 0.00003 0.00004 0.00008 -2.95069 D203 1.60283 0.00000 -0.00010 -0.00003 -0.00013 1.60270 D204 -0.49308 0.00000 -0.00010 -0.00002 -0.00012 -0.49320 D205 -2.56630 0.00000 -0.00010 -0.00004 -0.00014 -2.56644 D206 -0.46106 0.00000 -0.00011 0.00001 -0.00010 -0.46115 D207 -2.55697 0.00000 -0.00011 0.00002 -0.00009 -2.55706 D208 1.65300 0.00000 -0.00010 0.00000 -0.00010 1.65290 D209 -2.56548 0.00000 -0.00010 -0.00004 -0.00014 -2.56562 D210 1.62180 0.00000 -0.00011 -0.00003 -0.00014 1.62166 D211 -0.45142 0.00000 -0.00010 -0.00005 -0.00015 -0.45157 D212 1.17465 0.00000 0.00004 0.00001 0.00005 1.17470 D213 -0.91301 0.00000 0.00004 0.00004 0.00008 -0.91292 D214 -2.95185 0.00000 0.00004 0.00007 0.00011 -2.95174 D215 0.56903 0.00000 -0.00002 0.00001 -0.00002 0.56901 D216 2.70248 0.00000 -0.00003 0.00000 -0.00003 2.70245 D217 -1.54516 0.00000 -0.00003 -0.00003 -0.00006 -1.54522 D218 -0.60666 0.00000 0.00009 -0.00001 0.00008 -0.60658 D219 1.42460 0.00000 0.00010 -0.00001 0.00010 1.42469 D220 -2.85139 0.00000 0.00010 0.00001 0.00010 -2.85129 D221 1.48034 0.00000 0.00008 -0.00001 0.00007 1.48041 D222 -2.77159 0.00000 0.00010 -0.00001 0.00009 -2.77150 D223 -0.76440 0.00000 0.00009 0.00000 0.00010 -0.76430 D224 -2.68887 0.00000 0.00009 -0.00001 0.00008 -2.68879 D225 -0.65762 0.00000 0.00010 0.00000 0.00010 -0.65752 D226 1.34958 0.00000 0.00010 0.00001 0.00011 1.34968 D227 -2.98255 0.00000 -0.00009 0.00025 0.00016 -2.98239 D228 -0.85738 0.00000 -0.00010 0.00024 0.00015 -0.85723 D229 1.24730 0.00000 -0.00008 0.00023 0.00015 1.24744 D230 -1.01134 0.00000 -0.00002 0.00000 -0.00002 -1.01136 D231 1.07449 0.00000 -0.00002 0.00000 -0.00002 1.07448 D232 -3.12697 0.00000 -0.00003 0.00001 -0.00001 -3.12698 D233 -3.03933 0.00000 -0.00003 0.00000 -0.00003 -3.03937 D234 -0.95350 0.00000 -0.00003 0.00000 -0.00003 -0.95353 D235 1.12822 0.00000 -0.00004 0.00001 -0.00003 1.12819 D236 1.20227 0.00000 -0.00002 -0.00002 -0.00004 1.20223 D237 -2.99508 0.00000 -0.00002 -0.00002 -0.00004 -2.99511 D238 -0.91336 0.00000 -0.00003 -0.00001 -0.00003 -0.91339 D239 1.09722 0.00000 0.00010 0.00001 0.00011 1.09733 D240 -1.11281 0.00000 0.00009 0.00004 0.00012 -1.11268 D241 3.11553 0.00000 0.00009 0.00003 0.00012 3.11564 D242 -0.01240 0.00000 0.00002 0.00002 0.00004 -0.01236 D243 -3.12426 0.00000 -0.00002 -0.00002 -0.00004 -3.12430 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003294 0.001800 NO RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-1.462886D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 20:10:19 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 -7.360345 0.813270 0.840637 2 6 0 -5.549488 -0.035159 -0.497260 3 6 0 -6.366091 0.363557 -1.727809 4 6 0 -7.839645 0.004840 -1.468506 5 6 0 -8.256898 0.491878 -0.106509 6 1 0 -6.004729 -0.216287 -2.580296 7 1 0 -8.441668 0.505056 -2.240740 8 1 0 -9.308220 0.616167 0.131126 9 1 0 -5.708140 -1.093597 -0.263455 10 8 0 -6.003022 0.745389 0.658801 11 8 0 -4.216241 0.269942 -0.687942 12 8 0 -6.207333 1.726463 -2.064739 13 1 0 -6.437358 2.258620 -1.285492 14 8 0 -7.940267 -1.418995 -1.599330 15 1 0 -8.794979 -1.696294 -1.233502 16 6 0 -7.811128 1.359783 2.174096 17 8 0 -7.097449 1.088968 3.281777 18 8 0 -8.802917 2.049611 2.248231 19 6 0 -6.172199 -0.011876 3.376907 20 1 0 -5.168537 0.303343 3.087746 21 1 0 -6.188305 -0.303508 4.428897 22 1 0 -6.496371 -0.858790 2.764587 23 6 0 -2.245317 -1.120225 -0.774031 24 6 0 -0.864240 0.813977 -0.960066 25 6 0 -1.724554 1.609088 0.042611 26 6 0 -2.509762 0.659801 0.973221 27 6 0 -3.245340 -0.399971 0.134946 28 1 0 -1.513994 -1.646974 -0.140256 29 1 0 -2.443759 2.197357 -0.534460 30 1 0 -1.795968 0.141482 1.626729 31 1 0 -3.739803 -1.124509 0.789614 32 1 0 -0.477266 1.467378 -1.745617 33 8 0 -1.569058 -0.200150 -1.629669 34 8 0 0.232485 0.291271 -0.203680 35 8 0 -0.927407 2.536719 0.754646 36 1 0 -0.195026 2.030435 1.145156 37 8 0 -3.383311 1.352144 1.838533 38 1 0 -4.172475 1.601964 1.324571 39 6 0 -2.926236 -2.190012 -1.624671 40 8 0 -2.222004 -2.491159 -2.718661 41 8 0 -3.957338 -2.738762 -1.293363 42 6 0 -2.782124 -3.527028 -3.550257 43 1 0 -2.856438 -4.463851 -2.992474 44 1 0 -3.775774 -3.236514 -3.899481 45 1 0 -2.092251 -3.628212 -4.387500 46 6 0 2.599094 0.562383 -0.626665 47 6 0 3.710746 -1.156593 0.564903 48 6 0 3.006628 -2.105185 -0.442227 49 6 0 1.521219 -1.745391 -0.554247 50 6 0 1.332370 -0.246162 -0.959555 51 1 0 3.342102 0.378448 -1.410834 52 1 0 3.082585 -3.123443 -0.038003 53 1 0 1.066519 -2.379220 -1.324678 54 1 0 1.117687 -0.167237 -2.026628 55 1 0 3.642715 -1.553903 1.580414 56 8 0 3.103837 0.132276 0.639136 57 8 0 5.054738 -1.034020 0.164580 58 8 0 3.568426 -2.033700 -1.737668 59 1 0 4.492676 -2.329602 -1.656402 60 8 0 0.919731 -2.028433 0.704124 61 1 0 0.458665 -1.214537 0.970816 62 6 0 2.284724 2.050976 -0.641575 63 8 0 2.474832 2.659361 0.536112 64 8 0 1.887825 2.596914 -1.648756 65 6 0 2.117080 4.063205 0.562996 66 1 0 2.678631 4.611142 -0.196529 67 1 0 1.045284 4.167210 0.382091 68 1 0 2.379705 4.404442 1.564022 69 6 0 7.401983 -1.434845 0.581939 70 6 0 7.492217 0.780980 -0.380146 71 6 0 6.585713 1.416563 0.694499 72 6 0 6.209536 0.400455 1.787406 73 6 0 6.045502 -1.006116 1.192603 74 1 0 7.968976 -1.965434 1.355568 75 1 0 5.669260 1.775022 0.204584 76 1 0 7.053043 0.359147 2.486165 77 1 0 5.763441 -1.711993 1.982504 78 1 0 6.882214 0.381515 -1.198544 79 8 0 8.230632 -0.328983 0.211022 80 8 0 8.398600 1.663506 -0.913018 81 1 0 8.635448 2.285853 -0.199800 82 8 0 7.298179 2.512060 1.257524 83 1 0 6.792190 2.818197 2.027529 84 8 0 5.102910 0.849607 2.545654 85 1 0 4.332451 0.921805 1.945380 86 6 0 7.253052 -2.410901 -0.608605 87 8 0 8.118023 -2.169411 -1.602539 88 8 0 6.460211 -3.324266 -0.635010 89 1 0 8.652817 -1.391014 -1.327812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1287565 0.0229197 0.0212434 Leave Link 202 at Sat Mar 29 20:10:19 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 7753.9667478676 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 20:10:19 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 712 712 712 712 712 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 20:10:21 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 20:10:21 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9-213031/Gau-37574.chk" B after Tr= -0.000089 -0.000034 -0.000010 Rot= 1.000000 -0.000008 -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 20:10:23 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= -2856.97586194525 DIIS: error= 1.67D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97586194525 IErMin= 1 ErrMin= 1.67D-05 ErrMax= 1.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-07 BMatP= 7.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.390 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=1.84D-04 OVMax= 1.69D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 1.00D+00 E= -2856.97586328399 Delta-E= -0.000001338738 Rises=F Damp=F DIIS: error= 2.38D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97586328399 IErMin= 2 ErrMin= 2.38D-06 ErrMax= 2.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-08 BMatP= 7.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-01 0.106D+01 Coeff: -0.564D-01 0.106D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.92D-07 MaxDP=2.58D-05 DE=-1.34D-06 OVMax= 7.45D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.72D-07 CP: 1.00D+00 1.07D+00 E= -2856.97586327927 Delta-E= 0.000000004713 Rises=F Damp=F DIIS: error= 4.35D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97586328399 IErMin= 2 ErrMin= 2.38D-06 ErrMax= 4.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-08 BMatP= 1.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-01 0.664D+00 0.386D+00 Coeff: -0.500D-01 0.664D+00 0.386D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.29D-07 MaxDP=2.55D-05 DE= 4.71D-09 OVMax= 6.11D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 1.09D+00 4.58D-01 E= -2856.97586330484 Delta-E= -0.000000025568 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97586330484 IErMin= 4 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 1.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-01 0.226D+00 0.206D+00 0.588D+00 Coeff: -0.193D-01 0.226D+00 0.206D+00 0.588D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.16D-08 MaxDP=4.98D-06 DE=-2.56D-08 OVMax= 1.07D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.02D-08 CP: 1.00D+00 1.09D+00 4.89D-01 7.16D-01 E= -2856.97586330597 Delta-E= -0.000000001128 Rises=F Damp=F DIIS: error= 3.59D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97586330597 IErMin= 5 ErrMin= 3.59D-07 ErrMax= 3.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-10 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-02 0.621D-01 0.836D-01 0.369D+00 0.491D+00 Coeff: -0.598D-02 0.621D-01 0.836D-01 0.369D+00 0.491D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=2.44D-06 DE=-1.13D-09 OVMax= 3.16D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 1.10D+00 5.00D-01 7.90D-01 6.09D-01 E= -2856.97586330603 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97586330603 IErMin= 6 ErrMin= 1.13D-07 ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-11 BMatP= 3.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-03 0.161D-02 0.166D-01 0.111D+00 0.247D+00 0.624D+00 Coeff: -0.537D-03 0.161D-02 0.166D-01 0.111D+00 0.247D+00 0.624D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.51D-09 MaxDP=9.04D-07 DE=-6.37D-11 OVMax= 1.29D-06 SCF Done: E(RB3LYP) = -2856.97586331 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0086 KE= 2.832509469841D+03 PE=-2.219945359085D+04 EE= 8.756001509832D+03 Leave Link 502 at Sat Mar 29 20:12:17 2014, MaxMem= 1048576000 cpu: 909.0 (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 20:12:18 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 29 20:12:18 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 20:13:12 2014, MaxMem= 1048576000 cpu: 434.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.66051926D-01-8.78100764D-01 5.23977448D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004919 -0.000000055 0.000004108 2 6 -0.000006185 -0.000000532 0.000004806 3 6 0.000002418 -0.000001488 -0.000001668 4 6 -0.000001601 0.000002423 -0.000003430 5 6 0.000001826 0.000001262 -0.000000028 6 1 0.000000034 0.000000946 0.000000477 7 1 0.000001411 0.000000252 0.000000592 8 1 0.000000211 0.000000360 0.000000160 9 1 -0.000000190 0.000001299 -0.000000990 10 8 0.000002638 0.000000910 -0.000009339 11 8 0.000007586 0.000000853 -0.000000873 12 8 -0.000003447 0.000001705 -0.000000737 13 1 0.000002776 0.000001155 0.000000324 14 8 0.000000466 -0.000001014 0.000003106 15 1 -0.000001202 0.000001060 -0.000001841 16 6 0.000002521 0.000003537 -0.000000297 17 8 -0.000007405 -0.000002299 0.000001186 18 8 0.000000080 0.000000906 -0.000002830 19 6 0.000005327 0.000001311 -0.000002721 20 1 -0.000000769 -0.000000882 0.000002171 21 1 0.000001103 0.000000806 -0.000000746 22 1 -0.000001552 0.000000696 0.000002595 23 6 -0.000005038 -0.000007012 0.000006849 24 6 -0.000005841 0.000008175 -0.000004603 25 6 0.000007267 -0.000001623 0.000002323 26 6 0.000001919 0.000002135 -0.000000903 27 6 -0.000001067 -0.000001714 -0.000000345 28 1 -0.000000762 0.000000657 -0.000000589 29 1 0.000000505 -0.000000409 0.000001094 30 1 -0.000000768 0.000000116 -0.000000824 31 1 0.000000158 0.000001058 -0.000000828 32 1 -0.000001360 -0.000001461 0.000000431 33 8 0.000005288 0.000005017 -0.000002492 34 8 0.000005358 -0.000006036 0.000000603 35 8 -0.000003177 -0.000002374 -0.000003212 36 1 -0.000001035 0.000000180 -0.000000873 37 8 0.000001789 0.000002959 0.000000568 38 1 -0.000000526 -0.000001026 0.000000146 39 6 -0.000002474 0.000001058 -0.000005463 40 8 -0.000000047 0.000000546 0.000000068 41 8 0.000001832 0.000000983 0.000003598 42 6 0.000000589 -0.000000124 0.000001096 43 1 -0.000000759 0.000000751 -0.000000489 44 1 0.000000540 -0.000000100 -0.000000182 45 1 -0.000000802 -0.000000222 0.000000610 46 6 -0.000004340 0.000002511 -0.000003069 47 6 -0.000005541 -0.000005793 -0.000004734 48 6 0.000004246 0.000000643 0.000003424 49 6 -0.000001770 -0.000006600 0.000002386 50 6 -0.000004028 0.000007761 0.000000144 51 1 0.000001146 -0.000001407 0.000001691 52 1 -0.000001799 0.000000961 0.000000104 53 1 0.000000689 0.000001493 0.000000306 54 1 0.000000245 0.000000102 0.000000139 55 1 -0.000001115 -0.000000856 -0.000001040 56 8 0.000004371 -0.000000479 -0.000000037 57 8 -0.000001488 0.000006729 0.000001500 58 8 0.000004897 0.000000517 0.000000503 59 1 -0.000002288 -0.000001369 -0.000000962 60 8 0.000000229 -0.000000988 0.000001661 61 1 -0.000002657 0.000002892 0.000000546 62 6 -0.000002219 -0.000005616 0.000007662 63 8 0.000003724 -0.000002610 -0.000001998 64 8 0.000001858 0.000000571 -0.000004134 65 6 0.000003073 0.000004500 0.000002366 66 1 -0.000001809 -0.000000551 -0.000000187 67 1 0.000000226 -0.000000505 -0.000001062 68 1 -0.000000944 -0.000001116 -0.000000925 69 6 -0.000000220 -0.000001384 -0.000006039 70 6 0.000003281 0.000001527 -0.000010861 71 6 0.000001270 0.000008107 0.000006876 72 6 -0.000005746 -0.000001572 0.000008355 73 6 0.000004776 -0.000010557 0.000001693 74 1 -0.000001618 -0.000000361 0.000000704 75 1 0.000002837 -0.000000703 0.000000448 76 1 -0.000001003 0.000000523 -0.000001831 77 1 -0.000000097 0.000000698 -0.000000869 78 1 -0.000001274 0.000000078 0.000002713 79 8 0.000002383 -0.000004771 0.000005227 80 8 -0.000001969 -0.000005287 -0.000000394 81 1 -0.000000651 0.000004803 0.000004288 82 8 -0.000004365 -0.000001547 -0.000002020 83 1 0.000004142 -0.000002978 -0.000004968 84 8 0.000000472 -0.000001497 -0.000004849 85 1 0.000001338 -0.000000552 0.000000881 86 6 0.000005216 0.000001135 0.000001100 87 8 -0.000003542 -0.000000905 0.000002296 88 8 -0.000002241 0.000000836 0.000001432 89 1 -0.000000413 -0.000001129 0.000000927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010861 RMS 0.000003052 Leave Link 716 at Sat Mar 29 20:13:12 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 0.000008445 RMS 0.000001850 Search for a local minimum. Step number 40 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18498D-05 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -1.95D-08 DEPred=-1.46D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 2.64D-03 DXMaxT set to 2.87D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 1 -1 1 1 1 ITU= 1 0 1 0 1 1 0 0 0 -1 1 1 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00127 0.00159 0.00209 0.00350 0.00400 Eigenvalues --- 0.00525 0.00552 0.00577 0.00622 0.00646 Eigenvalues --- 0.00695 0.00758 0.00796 0.00950 0.00977 Eigenvalues --- 0.01061 0.01199 0.01281 0.01333 0.01397 Eigenvalues --- 0.01427 0.01471 0.01482 0.01514 0.01537 Eigenvalues --- 0.01551 0.01611 0.01675 0.01739 0.01839 Eigenvalues --- 0.01940 0.01993 0.02156 0.02230 0.02299 Eigenvalues --- 0.02405 0.02851 0.02961 0.03050 0.03292 Eigenvalues --- 0.03344 0.03649 0.03661 0.03829 0.03998 Eigenvalues --- 0.04102 0.04383 0.04405 0.04439 0.04511 Eigenvalues --- 0.04570 0.04658 0.04740 0.04799 0.04871 Eigenvalues --- 0.04924 0.04981 0.05032 0.05064 0.05183 Eigenvalues --- 0.05248 0.05332 0.05419 0.05450 0.05537 Eigenvalues --- 0.05692 0.05710 0.05754 0.05760 0.05896 Eigenvalues --- 0.05999 0.06181 0.06271 0.06312 0.06564 Eigenvalues --- 0.06634 0.06670 0.06774 0.06809 0.06882 Eigenvalues --- 0.07043 0.07081 0.07107 0.07351 0.07375 Eigenvalues --- 0.07454 0.07463 0.07753 0.07966 0.08091 Eigenvalues --- 0.08470 0.08573 0.08825 0.09220 0.09512 Eigenvalues --- 0.09721 0.09889 0.10134 0.10186 0.10242 Eigenvalues --- 0.10350 0.10695 0.10745 0.10790 0.10958 Eigenvalues --- 0.11692 0.11847 0.12072 0.12398 0.12772 Eigenvalues --- 0.13638 0.15037 0.15330 0.15614 0.15851 Eigenvalues --- 0.15903 0.15957 0.15972 0.15996 0.15998 Eigenvalues --- 0.16001 0.16004 0.16017 0.16032 0.16058 Eigenvalues --- 0.16076 0.16090 0.16115 0.16204 0.16247 Eigenvalues --- 0.16474 0.16728 0.16949 0.17161 0.17343 Eigenvalues --- 0.17837 0.17904 0.17965 0.18804 0.18902 Eigenvalues --- 0.19548 0.19598 0.19969 0.20142 0.20211 Eigenvalues --- 0.20691 0.21200 0.21316 0.21717 0.22067 Eigenvalues --- 0.22377 0.23439 0.23626 0.23912 0.24474 Eigenvalues --- 0.24778 0.24958 0.25017 0.25048 0.25167 Eigenvalues --- 0.25318 0.25437 0.25824 0.26125 0.26656 Eigenvalues --- 0.26823 0.26871 0.27417 0.27575 0.27668 Eigenvalues --- 0.27722 0.27837 0.28019 0.28212 0.28721 Eigenvalues --- 0.28773 0.29732 0.29902 0.30285 0.30504 Eigenvalues --- 0.30516 0.30615 0.30669 0.30732 0.30764 Eigenvalues --- 0.30831 0.30867 0.30900 0.30957 0.30988 Eigenvalues --- 0.31045 0.31119 0.31144 0.31158 0.31190 Eigenvalues --- 0.31357 0.31516 0.31581 0.31696 0.31744 Eigenvalues --- 0.31774 0.31830 0.31922 0.31931 0.31945 Eigenvalues --- 0.31959 0.32029 0.32543 0.33328 0.33525 Eigenvalues --- 0.34186 0.35477 0.36303 0.37208 0.37806 Eigenvalues --- 0.38397 0.38801 0.39709 0.40177 0.40388 Eigenvalues --- 0.40790 0.41238 0.41492 0.41754 0.41870 Eigenvalues --- 0.42288 0.42640 0.42836 0.43188 0.43422 Eigenvalues --- 0.43962 0.44242 0.44315 0.44403 0.44691 Eigenvalues --- 0.45016 0.46300 0.47152 0.47692 0.49104 Eigenvalues --- 0.51266 0.52144 0.52737 0.52895 0.53107 Eigenvalues --- 0.53307 0.53513 0.53646 0.53688 0.53964 Eigenvalues --- 0.54036 0.54073 0.54124 0.54393 0.54558 Eigenvalues --- 0.58580 0.77301 0.89512 0.89909 0.90093 Eigenvalues --- 0.91004 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-3.08410249D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.34D-08 SmlDif= 1.00D-05 RMS Error= 0.4918907060D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.20614 0.06821 -0.41050 0.02444 0.11171 Iteration 1 RMS(Cart)= 0.00027957 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.46D-03 DCOld= 1.00D+10 DXMaxT= 2.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53828 0.00000 0.00000 0.00000 0.00000 2.53828 R2 2.59106 0.00001 0.00001 0.00001 0.00002 2.59108 R3 2.85342 0.00000 0.00000 0.00000 0.00000 2.85342 R4 2.89077 0.00000 0.00000 -0.00001 0.00000 2.89076 R5 2.07020 0.00000 0.00000 0.00000 0.00000 2.07020 R6 2.77180 0.00000 -0.00001 -0.00001 -0.00001 2.77179 R7 2.60960 0.00001 0.00000 0.00001 0.00001 2.60961 R8 2.90752 0.00000 0.00000 0.00000 0.00000 2.90753 R9 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R10 2.66996 0.00000 0.00000 0.00000 0.00000 2.66997 R11 2.84486 0.00000 0.00000 0.00000 0.00000 2.84487 R12 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 R13 2.70867 0.00000 0.00000 0.00000 0.00000 2.70867 R14 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R15 2.71791 0.00000 0.00000 0.00000 0.00000 2.71791 R16 1.83540 0.00000 0.00000 0.00000 0.00000 1.83540 R17 1.83338 0.00000 0.00000 0.00000 0.00000 1.83338 R18 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R19 2.28727 0.00000 0.00000 0.00000 0.00000 2.28728 R20 2.72343 0.00000 0.00000 0.00000 0.00000 2.72343 R21 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R22 2.06317 0.00000 0.00000 0.00000 0.00000 2.06317 R23 2.06775 0.00000 0.00000 0.00000 0.00000 2.06775 R24 2.89384 0.00000 0.00000 0.00000 0.00000 2.89384 R25 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 R26 2.69641 0.00001 0.00000 0.00001 0.00001 2.69642 R27 2.88558 0.00000 0.00000 0.00000 0.00000 2.88558 R28 2.91392 0.00000 0.00000 0.00000 -0.00001 2.91391 R29 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R30 2.65477 0.00000 -0.00001 0.00000 -0.00001 2.65476 R31 2.70445 0.00000 0.00001 0.00000 0.00001 2.70447 R32 2.91761 0.00000 0.00000 0.00000 0.00000 2.91761 R33 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R34 2.67444 -0.00001 0.00000 -0.00001 -0.00001 2.67443 R35 2.90729 0.00000 0.00000 0.00000 0.00000 2.90729 R36 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 R37 2.66659 0.00000 0.00000 0.00000 0.00000 2.66659 R38 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 R39 2.71879 0.00000 0.00001 -0.00001 0.00000 2.71880 R40 1.83722 0.00000 0.00000 0.00000 0.00000 1.83722 R41 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R42 2.52365 0.00000 0.00000 0.00000 0.00000 2.52365 R43 2.29433 0.00000 0.00000 0.00000 0.00000 2.29433 R44 2.72430 0.00000 0.00000 0.00000 0.00000 2.72430 R45 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R46 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R47 2.05897 0.00000 0.00000 0.00000 0.00000 2.05897 R48 2.90868 0.00000 0.00001 -0.00001 0.00000 2.90868 R49 2.07079 0.00000 0.00000 0.00000 0.00000 2.07079 R50 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R51 2.87522 0.00000 0.00000 -0.00001 -0.00001 2.87521 R52 2.93359 -0.00001 0.00000 0.00000 -0.00001 2.93359 R53 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R54 2.69578 0.00000 -0.00001 0.00000 -0.00001 2.69577 R55 2.66015 0.00000 0.00001 0.00000 0.00001 2.66016 R56 2.89593 0.00000 0.00000 0.00001 0.00001 2.89594 R57 2.07527 0.00000 0.00000 0.00000 0.00000 2.07527 R58 2.67174 0.00000 0.00000 0.00000 0.00000 2.67174 R59 2.95646 0.00000 -0.00001 0.00000 -0.00001 2.95645 R60 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R61 2.68939 0.00000 0.00000 0.00001 0.00001 2.68940 R62 2.06228 0.00000 0.00000 0.00000 0.00000 2.06228 R63 2.69856 0.00000 -0.00001 0.00000 -0.00001 2.69855 R64 1.84032 0.00000 0.00000 0.00000 0.00000 1.84032 R65 1.83812 0.00000 0.00000 0.00000 0.00001 1.83813 R66 2.53055 0.00000 0.00000 0.00000 0.00001 2.53056 R67 2.29116 0.00000 0.00000 0.00000 0.00000 2.29117 R68 2.73814 0.00000 -0.00001 0.00000 -0.00001 2.73813 R69 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R70 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R71 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R72 2.92557 0.00000 0.00000 0.00000 0.00000 2.92557 R73 2.07139 0.00000 0.00000 0.00000 0.00000 2.07139 R74 2.70381 0.00000 0.00000 0.00000 0.00000 2.70381 R75 2.92283 -0.00001 0.00000 -0.00001 -0.00001 2.92282 R76 2.91568 0.00000 -0.00001 0.00001 0.00000 2.91568 R77 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 R78 2.75586 0.00001 0.00000 0.00001 0.00000 2.75587 R79 2.59405 0.00000 0.00000 0.00000 0.00000 2.59404 R80 2.90823 0.00000 0.00001 0.00001 0.00002 2.90825 R81 2.07732 0.00000 0.00000 0.00000 -0.00001 2.07731 R82 2.68894 -0.00001 0.00001 -0.00001 0.00000 2.68894 R83 2.90252 0.00000 0.00000 0.00000 0.00000 2.90253 R84 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 R85 2.67334 0.00000 0.00000 0.00000 -0.00001 2.67334 R86 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 R87 1.84390 0.00001 0.00000 0.00001 0.00001 1.84391 R88 1.83474 -0.00001 -0.00001 0.00000 -0.00001 1.83473 R89 1.85072 0.00000 0.00000 0.00000 0.00000 1.85072 R90 2.53139 0.00000 -0.00001 -0.00001 -0.00001 2.53137 R91 2.28612 0.00000 0.00000 0.00000 0.00000 2.28613 R92 1.85865 0.00000 0.00000 0.00000 0.00000 1.85865 A1 2.15963 0.00000 -0.00001 -0.00001 -0.00002 2.15961 A2 2.10604 -0.00001 -0.00002 0.00000 -0.00002 2.10602 A3 2.01592 0.00001 0.00003 0.00002 0.00004 2.01596 A4 1.92431 0.00000 0.00001 0.00000 0.00001 1.92432 A5 1.90737 0.00000 0.00000 -0.00002 -0.00002 1.90735 A6 1.92487 0.00000 -0.00001 0.00000 -0.00001 1.92486 A7 1.87670 0.00000 0.00000 0.00001 0.00001 1.87671 A8 1.96357 0.00000 0.00000 0.00000 0.00000 1.96357 A9 1.86480 0.00000 0.00000 0.00000 0.00000 1.86480 A10 1.89116 0.00000 0.00000 -0.00001 -0.00001 1.89115 A11 1.88893 0.00000 0.00001 0.00001 0.00002 1.88895 A12 1.96413 0.00000 0.00000 -0.00001 -0.00001 1.96413 A13 1.90133 0.00000 0.00000 0.00000 0.00000 1.90133 A14 1.95272 0.00000 0.00000 -0.00001 -0.00001 1.95271 A15 1.86370 0.00000 0.00000 0.00001 0.00001 1.86371 A16 1.92037 0.00000 0.00000 0.00001 0.00001 1.92038 A17 1.87543 0.00000 0.00000 -0.00001 -0.00001 1.87543 A18 1.85818 0.00000 0.00000 0.00000 0.00000 1.85818 A19 1.91396 0.00000 0.00000 0.00000 0.00000 1.91397 A20 1.96545 0.00000 -0.00001 -0.00001 -0.00002 1.96543 A21 1.92769 0.00000 0.00000 0.00001 0.00001 1.92770 A22 2.12983 0.00000 0.00001 0.00001 0.00002 2.12984 A23 2.05433 0.00000 -0.00001 0.00000 -0.00001 2.05432 A24 2.09876 0.00000 0.00000 0.00000 -0.00001 2.09876 A25 2.02301 0.00000 -0.00001 -0.00002 -0.00003 2.02299 A26 2.05989 0.00000 -0.00001 0.00000 -0.00001 2.05988 A27 1.88661 0.00000 0.00000 0.00000 0.00000 1.88661 A28 1.88741 0.00000 0.00000 0.00000 0.00000 1.88741 A29 2.08969 0.00001 0.00003 0.00000 0.00003 2.08972 A30 2.10017 -0.00001 -0.00002 -0.00001 -0.00002 2.10015 A31 2.09326 0.00000 -0.00001 0.00000 -0.00001 2.09325 A32 2.15164 0.00001 0.00003 0.00000 0.00003 2.15167 A33 1.93095 0.00000 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-1.00440 D183 1.10859 0.00000 -0.00012 -0.00009 -0.00021 1.10838 D184 -3.09274 0.00000 -0.00012 -0.00009 -0.00021 -3.09295 D185 -2.57180 0.00000 -0.00001 0.00003 0.00002 -2.57178 D186 1.59084 0.00000 -0.00001 0.00005 0.00004 1.59089 D187 -0.49540 0.00000 -0.00001 0.00004 0.00003 -0.49537 D188 1.69085 0.00000 -0.00002 0.00003 0.00001 1.69086 D189 -0.42969 0.00000 -0.00001 0.00004 0.00003 -0.42966 D190 -2.51594 0.00000 -0.00001 0.00003 0.00002 -2.51592 D191 -0.51372 0.00000 -0.00001 0.00003 0.00002 -0.51370 D192 -2.63426 0.00000 0.00000 0.00005 0.00005 -2.63421 D193 1.56268 0.00000 0.00000 0.00004 0.00004 1.56272 D194 -0.68307 0.00000 0.00002 -0.00004 -0.00002 -0.68309 D195 -2.73511 0.00000 0.00002 -0.00004 -0.00003 -2.73514 D196 1.54976 0.00000 0.00000 -0.00005 -0.00005 1.54972 D197 2.45469 0.00000 0.00000 0.00000 -0.00001 2.45469 D198 -0.71687 0.00000 0.00004 0.00000 0.00004 -0.71682 D199 -1.75747 0.00000 -0.00001 0.00000 -0.00001 -1.75748 D200 1.35416 0.00000 0.00003 0.00000 0.00004 1.35420 D201 0.22087 0.00000 0.00001 0.00000 0.00000 0.22087 D202 -2.95069 0.00000 0.00005 0.00000 0.00005 -2.95064 D203 1.60270 0.00000 -0.00008 0.00001 -0.00007 1.60263 D204 -0.49320 0.00000 -0.00008 0.00001 -0.00007 -0.49327 D205 -2.56644 0.00000 -0.00008 0.00003 -0.00005 -2.56649 D206 -0.46115 0.00000 -0.00008 0.00001 -0.00007 -0.46122 D207 -2.55706 0.00000 -0.00007 0.00001 -0.00006 -2.55712 D208 1.65290 0.00000 -0.00007 0.00003 -0.00005 1.65285 D209 -2.56562 0.00000 -0.00009 0.00002 -0.00007 -2.56569 D210 1.62166 0.00000 -0.00008 0.00002 -0.00006 1.62160 D211 -0.45157 0.00000 -0.00008 0.00004 -0.00004 -0.45162 D212 1.17470 0.00000 0.00003 0.00001 0.00004 1.17474 D213 -0.91292 0.00000 0.00004 0.00001 0.00005 -0.91287 D214 -2.95174 0.00000 0.00004 -0.00001 0.00002 -2.95171 D215 0.56901 0.00000 -0.00006 -0.00003 -0.00009 0.56892 D216 2.70245 0.00000 -0.00007 -0.00003 -0.00010 2.70235 D217 -1.54522 0.00000 -0.00006 -0.00002 -0.00008 -1.54530 D218 -0.60658 0.00000 0.00008 0.00000 0.00008 -0.60650 D219 1.42469 0.00000 0.00009 0.00002 0.00010 1.42480 D220 -2.85129 0.00000 0.00009 0.00003 0.00011 -2.85118 D221 1.48041 0.00000 0.00007 0.00000 0.00007 1.48048 D222 -2.77150 0.00000 0.00008 0.00002 0.00009 -2.77141 D223 -0.76430 0.00000 0.00008 0.00003 0.00010 -0.76420 D224 -2.68879 0.00000 0.00008 0.00000 0.00009 -2.68870 D225 -0.65752 0.00000 0.00009 0.00002 0.00011 -0.65741 D226 1.34968 0.00000 0.00009 0.00003 0.00012 1.34980 D227 -2.98239 0.00000 -0.00005 -0.00005 -0.00010 -2.98249 D228 -0.85723 0.00000 -0.00005 -0.00004 -0.00009 -0.85732 D229 1.24744 0.00000 -0.00003 -0.00004 -0.00007 1.24737 D230 -1.01136 0.00000 -0.00004 -0.00003 -0.00007 -1.01143 D231 1.07448 0.00000 -0.00003 -0.00003 -0.00006 1.07441 D232 -3.12698 0.00000 -0.00003 -0.00002 -0.00005 -3.12703 D233 -3.03937 0.00000 -0.00004 -0.00003 -0.00008 -3.03944 D234 -0.95353 0.00000 -0.00003 -0.00004 -0.00007 -0.95361 D235 1.12819 0.00000 -0.00003 -0.00003 -0.00006 1.12813 D236 1.20223 0.00000 -0.00004 -0.00004 -0.00009 1.20215 D237 -2.99511 0.00000 -0.00004 -0.00005 -0.00009 -2.99520 D238 -0.91339 0.00000 -0.00003 -0.00004 -0.00007 -0.91346 D239 1.09733 0.00000 0.00005 0.00000 0.00005 1.09738 D240 -1.11268 0.00000 0.00005 0.00002 0.00007 -1.11261 D241 3.11564 0.00000 0.00004 0.00001 0.00005 3.11569 D242 -0.01236 0.00000 0.00003 -0.00001 0.00003 -0.01234 D243 -3.12430 0.00000 -0.00001 -0.00001 -0.00002 -3.12432 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001458 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-5.986536D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3432 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3711 -DE/DX = 0.0 ! ! R3 R(1,16) 1.51 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5297 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0955 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4668 -DE/DX = 0.0 ! ! R7 R(2,11) 1.3809 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5386 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0925 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4129 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5054 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0995 -DE/DX = 0.0 ! ! R13 R(4,14) 1.4334 -DE/DX = 0.0 ! ! R14 R(5,8) 1.085 -DE/DX = 0.0 ! ! R15 R(11,27) 1.4383 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9713 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9702 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3452 -DE/DX = 0.0 ! ! R19 R(16,18) 1.2104 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4412 -DE/DX = 0.0 ! ! R21 R(19,20) 1.091 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0918 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0942 -DE/DX = 0.0 ! ! R24 R(23,27) 1.5314 -DE/DX = 0.0 ! ! R25 R(23,28) 1.1018 -DE/DX = 0.0 ! ! R26 R(23,33) 1.4269 -DE/DX = 0.0 ! ! R27 R(23,39) 1.527 -DE/DX = 0.0 ! ! R28 R(24,25) 1.542 -DE/DX = 0.0 ! ! R29 R(24,32) 1.0926 -DE/DX = 0.0 ! ! R30 R(24,33) 1.4048 -DE/DX = 0.0 ! ! R31 R(24,34) 1.4311 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5439 -DE/DX = 0.0 ! ! R33 R(25,29) 1.0938 -DE/DX = 0.0 ! ! R34 R(25,35) 1.4153 -DE/DX = 0.0 ! ! R35 R(26,27) 1.5385 -DE/DX = 0.0 ! ! R36 R(26,30) 1.0978 -DE/DX = 0.0 ! ! R37 R(26,37) 1.4111 -DE/DX = 0.0 ! ! R38 R(27,31) 1.0945 -DE/DX = 0.0 ! ! R39 R(34,50) 1.4387 -DE/DX = 0.0 ! ! R40 R(35,36) 0.9722 -DE/DX = 0.0 ! ! R41 R(37,38) 0.9743 -DE/DX = 0.0 ! ! R42 R(39,40) 1.3355 -DE/DX = 0.0 ! ! R43 R(39,41) 1.2141 -DE/DX = 0.0 ! ! R44 R(40,42) 1.4416 -DE/DX = 0.0 ! ! R45 R(42,43) 1.0928 -DE/DX = 0.0 ! ! R46 R(42,44) 1.0926 -DE/DX = 0.0 ! ! R47 R(42,45) 1.0896 -DE/DX = 0.0 ! ! R48 R(46,50) 1.5392 -DE/DX = 0.0 ! ! R49 R(46,51) 1.0958 -DE/DX = 0.0 ! ! R50 R(46,56) 1.429 -DE/DX = 0.0 ! ! R51 R(46,62) 1.5215 -DE/DX = 0.0 ! ! R52 R(47,48) 1.5524 -DE/DX = 0.0 ! ! R53 R(47,55) 1.0926 -DE/DX = 0.0 ! ! R54 R(47,56) 1.4265 -DE/DX = 0.0 ! ! R55 R(47,57) 1.4077 -DE/DX = 0.0 ! ! R56 R(48,49) 1.5325 -DE/DX = 0.0 ! ! R57 R(48,52) 1.0982 -DE/DX = 0.0 ! ! R58 R(48,58) 1.4138 -DE/DX = 0.0 ! ! R59 R(49,50) 1.5645 -DE/DX = 0.0 ! ! R60 R(49,53) 1.0964 -DE/DX = 0.0 ! ! R61 R(49,60) 1.4232 -DE/DX = 0.0 ! ! R62 R(50,54) 1.0913 -DE/DX = 0.0 ! ! R63 R(57,73) 1.428 -DE/DX = 0.0 ! ! R64 R(58,59) 0.9739 -DE/DX = 0.0 ! ! R65 R(60,61) 0.9727 -DE/DX = 0.0 ! ! R66 R(62,63) 1.3391 -DE/DX = 0.0 ! ! R67 R(62,64) 1.2124 -DE/DX = 0.0 ! ! R68 R(63,65) 1.449 -DE/DX = 0.0 ! ! R69 R(65,66) 1.092 -DE/DX = 0.0 ! ! R70 R(65,67) 1.0919 -DE/DX = 0.0 ! ! R71 R(65,68) 1.0897 -DE/DX = 0.0 ! ! R72 R(69,73) 1.5481 -DE/DX = 0.0 ! ! R73 R(69,74) 1.0961 -DE/DX = 0.0 ! ! R74 R(69,79) 1.4308 -DE/DX = 0.0 ! ! R75 R(69,86) 1.5467 -DE/DX = 0.0 ! ! R76 R(70,71) 1.5429 -DE/DX = 0.0 ! ! R77 R(70,78) 1.0961 -DE/DX = 0.0 ! ! R78 R(70,79) 1.4583 -DE/DX = 0.0 ! ! R79 R(70,80) 1.3727 -DE/DX = 0.0 ! ! R80 R(71,72) 1.539 -DE/DX = 0.0 ! ! R81 R(71,75) 1.0993 -DE/DX = 0.0 ! ! R82 R(71,82) 1.4229 -DE/DX = 0.0 ! ! R83 R(72,73) 1.5359 -DE/DX = 0.0 ! ! R84 R(72,76) 1.0961 -DE/DX = 0.0 ! ! R85 R(72,84) 1.4147 -DE/DX = 0.0 ! ! R86 R(73,77) 1.0963 -DE/DX = 0.0 ! ! R87 R(80,81) 0.9758 -DE/DX = 0.0 ! ! R88 R(82,83) 0.9709 -DE/DX = 0.0 ! ! R89 R(84,85) 0.9794 -DE/DX = 0.0 ! ! R90 R(86,87) 1.3396 -DE/DX = 0.0 ! ! R91 R(86,88) 1.2098 -DE/DX = 0.0 ! ! R92 R(87,89) 0.9836 -DE/DX = 0.0 ! ! A1 A(5,1,10) 123.7379 -DE/DX = 0.0 ! ! A2 A(5,1,16) 120.6671 -DE/DX = 0.0 ! ! A3 A(10,1,16) 115.5035 -DE/DX = 0.0 ! ! A4 A(3,2,9) 110.2551 -DE/DX = 0.0 ! ! A5 A(3,2,10) 109.2843 -DE/DX = 0.0 ! ! A6 A(3,2,11) 110.287 -DE/DX = 0.0 ! ! A7 A(9,2,10) 107.5271 -DE/DX = 0.0 ! ! A8 A(9,2,11) 112.5042 -DE/DX = 0.0 ! ! A9 A(10,2,11) 106.8451 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.3557 -DE/DX = 0.0 ! ! A11 A(2,3,6) 108.2277 -DE/DX = 0.0 ! ! A12 A(2,3,12) 112.5366 -DE/DX = 0.0 ! ! A13 A(4,3,6) 108.9384 -DE/DX = 0.0 ! ! A14 A(4,3,12) 111.8824 -DE/DX = 0.0 ! ! A15 A(6,3,12) 106.7821 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.0289 -DE/DX = 0.0 ! ! A17 A(3,4,7) 107.4544 -DE/DX = 0.0 ! ! A18 A(3,4,14) 106.4659 -DE/DX = 0.0 ! ! A19 A(5,4,7) 109.662 -DE/DX = 0.0 ! ! A20 A(5,4,14) 112.6117 -DE/DX = 0.0 ! ! A21 A(7,4,14) 110.4487 -DE/DX = 0.0 ! ! A22 A(1,5,4) 122.03 -DE/DX = 0.0 ! ! A23 A(1,5,8) 117.7047 -DE/DX = 0.0 ! ! A24 A(4,5,8) 120.2502 -DE/DX = 0.0 ! ! A25 A(1,10,2) 115.9102 -DE/DX = 0.0 ! ! A26 A(2,11,27) 118.0232 -DE/DX = 0.0 ! ! A27 A(3,12,13) 108.0948 -DE/DX = 0.0 ! ! A28 A(4,14,15) 108.1405 -DE/DX = 0.0 ! ! A29 A(1,16,17) 119.7302 -DE/DX = 0.0 ! ! A30 A(1,16,18) 120.331 -DE/DX = 0.0 ! ! A31 A(17,16,18) 119.9351 -DE/DX = 0.0 ! ! A32 A(16,17,19) 123.2799 -DE/DX = 0.0 ! ! A33 A(17,19,20) 110.6353 -DE/DX = 0.0 ! ! A34 A(17,19,21) 104.9614 -DE/DX = 0.0 ! ! A35 A(17,19,22) 111.3508 -DE/DX = 0.0 ! ! A36 A(20,19,21) 110.2505 -DE/DX = 0.0 ! ! A37 A(20,19,22) 110.356 -DE/DX = 0.0 ! ! A38 A(21,19,22) 109.1528 -DE/DX = 0.0 ! ! A39 A(27,23,28) 108.474 -DE/DX = 0.0 ! ! A40 A(27,23,33) 111.233 -DE/DX = 0.0 ! ! A41 A(27,23,39) 111.6524 -DE/DX = 0.0 ! ! A42 A(28,23,33) 109.7932 -DE/DX = 0.0 ! ! A43 A(28,23,39) 106.3487 -DE/DX = 0.0 ! ! A44 A(33,23,39) 109.2106 -DE/DX = 0.0 ! ! A45 A(25,24,32) 110.901 -DE/DX = 0.0 ! ! A46 A(25,24,33) 113.719 -DE/DX = 0.0 ! ! A47 A(25,24,34) 105.7963 -DE/DX = 0.0 ! ! A48 A(32,24,33) 105.4682 -DE/DX = 0.0 ! ! A49 A(32,24,34) 109.0867 -DE/DX = 0.0 ! ! A50 A(33,24,34) 111.884 -DE/DX = 0.0 ! ! A51 A(24,25,26) 111.0172 -DE/DX = 0.0 ! ! A52 A(24,25,29) 107.525 -DE/DX = 0.0 ! ! A53 A(24,25,35) 110.5409 -DE/DX = 0.0 ! ! A54 A(26,25,29) 108.3178 -DE/DX = 0.0 ! ! A55 A(26,25,35) 112.7188 -DE/DX = 0.0 ! ! A56 A(29,25,35) 106.4563 -DE/DX = 0.0 ! ! A57 A(25,26,27) 109.7718 -DE/DX = 0.0 ! ! A58 A(25,26,30) 108.5675 -DE/DX = 0.0 ! ! A59 A(25,26,37) 112.5064 -DE/DX = 0.0 ! ! A60 A(27,26,30) 108.0588 -DE/DX = 0.0 ! ! A61 A(27,26,37) 112.0935 -DE/DX = 0.0 ! ! A62 A(30,26,37) 105.6117 -DE/DX = 0.0 ! ! A63 A(11,27,23) 108.6808 -DE/DX = 0.0 ! ! A64 A(11,27,26) 108.2795 -DE/DX = 0.0 ! ! A65 A(11,27,31) 110.2171 -DE/DX = 0.0 ! ! A66 A(23,27,26) 109.5838 -DE/DX = 0.0 ! ! A67 A(23,27,31) 109.7973 -DE/DX = 0.0 ! ! A68 A(26,27,31) 110.2475 -DE/DX = 0.0 ! ! A69 A(23,33,24) 114.673 -DE/DX = 0.0 ! ! A70 A(24,34,50) 116.3984 -DE/DX = 0.0 ! ! A71 A(25,35,36) 106.5626 -DE/DX = 0.0 ! ! A72 A(26,37,38) 107.6818 -DE/DX = 0.0 ! ! A73 A(23,39,40) 112.2828 -DE/DX = 0.0 ! ! A74 A(23,39,41) 122.9115 -DE/DX = 0.0 ! ! A75 A(40,39,41) 124.7131 -DE/DX = 0.0 ! ! A76 A(39,40,42) 115.4477 -DE/DX = 0.0 ! ! A77 A(40,42,43) 110.3627 -DE/DX = 0.0 ! ! A78 A(40,42,44) 110.2841 -DE/DX = 0.0 ! ! A79 A(40,42,45) 105.3065 -DE/DX = 0.0 ! ! A80 A(43,42,44) 109.2227 -DE/DX = 0.0 ! ! A81 A(43,42,45) 110.8334 -DE/DX = 0.0 ! ! A82 A(44,42,45) 110.7885 -DE/DX = 0.0 ! ! A83 A(50,46,51) 108.3651 -DE/DX = 0.0 ! ! A84 A(50,46,56) 108.9144 -DE/DX = 0.0 ! ! A85 A(50,46,62) 109.9853 -DE/DX = 0.0 ! ! A86 A(51,46,56) 110.1126 -DE/DX = 0.0 ! ! A87 A(51,46,62) 107.2958 -DE/DX = 0.0 ! ! A88 A(56,46,62) 112.0947 -DE/DX = 0.0 ! ! A89 A(48,47,55) 110.6432 -DE/DX = 0.0 ! ! A90 A(48,47,56) 113.1333 -DE/DX = 0.0 ! ! A91 A(48,47,57) 107.5631 -DE/DX = 0.0 ! ! A92 A(55,47,56) 104.696 -DE/DX = 0.0 ! ! A93 A(55,47,57) 110.82 -DE/DX = 0.0 ! ! A94 A(56,47,57) 110.018 -DE/DX = 0.0 ! ! A95 A(47,48,49) 110.0965 -DE/DX = 0.0 ! ! A96 A(47,48,52) 107.242 -DE/DX = 0.0 ! ! A97 A(47,48,58) 112.539 -DE/DX = 0.0 ! ! A98 A(49,48,52) 108.1581 -DE/DX = 0.0 ! ! A99 A(49,48,58) 107.8371 -DE/DX = 0.0 ! ! A100 A(52,48,58) 110.8953 -DE/DX = 0.0 ! ! A101 A(48,49,50) 111.1573 -DE/DX = 0.0 ! ! A102 A(48,49,53) 108.5197 -DE/DX = 0.0 ! ! A103 A(48,49,60) 107.3578 -DE/DX = 0.0 ! ! A104 A(50,49,53) 108.777 -DE/DX = 0.0 ! ! A105 A(50,49,60) 111.6316 -DE/DX = 0.0 ! ! A106 A(53,49,60) 109.3341 -DE/DX = 0.0 ! ! A107 A(34,50,46) 108.6207 -DE/DX = 0.0 ! ! A108 A(34,50,49) 108.3088 -DE/DX = 0.0 ! ! A109 A(34,50,54) 109.6519 -DE/DX = 0.0 ! ! A110 A(46,50,49) 110.3661 -DE/DX = 0.0 ! ! A111 A(46,50,54) 109.5953 -DE/DX = 0.0 ! ! A112 A(49,50,54) 110.2651 -DE/DX = 0.0 ! ! A113 A(46,56,47) 112.0933 -DE/DX = 0.0 ! ! A114 A(47,57,73) 117.3475 -DE/DX = 0.0 ! ! A115 A(48,58,59) 106.5766 -DE/DX = 0.0 ! ! A116 A(49,60,61) 106.0427 -DE/DX = 0.0 ! ! A117 A(46,62,63) 113.9879 -DE/DX = 0.0 ! ! A118 A(46,62,64) 121.086 -DE/DX = 0.0 ! ! A119 A(63,62,64) 124.9229 -DE/DX = 0.0 ! ! A120 A(62,63,65) 114.9255 -DE/DX = 0.0 ! ! A121 A(63,65,66) 110.2599 -DE/DX = 0.0 ! ! A122 A(63,65,67) 109.3636 -DE/DX = 0.0 ! ! A123 A(63,65,68) 105.1254 -DE/DX = 0.0 ! ! A124 A(66,65,67) 109.9828 -DE/DX = 0.0 ! ! A125 A(66,65,68) 110.9695 -DE/DX = 0.0 ! ! A126 A(67,65,68) 111.0344 -DE/DX = 0.0 ! ! A127 A(73,69,74) 107.9919 -DE/DX = 0.0 ! ! A128 A(73,69,79) 113.3077 -DE/DX = 0.0 ! ! A129 A(73,69,86) 113.2043 -DE/DX = 0.0 ! ! A130 A(74,69,79) 104.9227 -DE/DX = 0.0 ! ! A131 A(74,69,86) 106.7145 -DE/DX = 0.0 ! ! A132 A(79,69,86) 110.1188 -DE/DX = 0.0 ! ! A133 A(71,70,78) 110.0716 -DE/DX = 0.0 ! ! A134 A(71,70,79) 109.1885 -DE/DX = 0.0 ! ! A135 A(71,70,80) 113.1709 -DE/DX = 0.0 ! ! A136 A(78,70,79) 107.8829 -DE/DX = 0.0 ! ! A137 A(78,70,80) 108.1753 -DE/DX = 0.0 ! ! A138 A(79,70,80) 108.2014 -DE/DX = 0.0 ! ! A139 A(70,71,72) 111.4848 -DE/DX = 0.0 ! ! A140 A(70,71,75) 108.2843 -DE/DX = 0.0 ! ! A141 A(70,71,82) 107.3713 -DE/DX = 0.0 ! ! A142 A(72,71,75) 109.1483 -DE/DX = 0.0 ! ! A143 A(72,71,82) 110.47 -DE/DX = 0.0 ! ! A144 A(75,71,82) 110.0431 -DE/DX = 0.0 ! ! A145 A(71,72,73) 110.8382 -DE/DX = 0.0 ! ! A146 A(71,72,76) 106.8276 -DE/DX = 0.0 ! ! A147 A(71,72,84) 111.2363 -DE/DX = 0.0 ! ! A148 A(73,72,76) 107.1301 -DE/DX = 0.0 ! ! A149 A(73,72,84) 114.5051 -DE/DX = 0.0 ! ! A150 A(76,72,84) 105.7984 -DE/DX = 0.0 ! ! A151 A(57,73,69) 108.5744 -DE/DX = 0.0 ! ! A152 A(57,73,72) 111.7633 -DE/DX = 0.0 ! ! A153 A(57,73,77) 109.1246 -DE/DX = 0.0 ! ! A154 A(69,73,72) 108.2269 -DE/DX = 0.0 ! ! A155 A(69,73,77) 109.3505 -DE/DX = 0.0 ! ! A156 A(72,73,77) 109.7615 -DE/DX = 0.0 ! ! A157 A(69,79,70) 113.5848 -DE/DX = 0.0 ! ! A158 A(70,80,81) 106.6536 -DE/DX = 0.0 ! ! A159 A(71,82,83) 107.1946 -DE/DX = 0.0 ! ! A160 A(72,84,85) 108.076 -DE/DX = 0.0 ! ! A161 A(69,86,87) 113.2781 -DE/DX = 0.0 ! ! A162 A(69,86,88) 123.8039 -DE/DX = 0.0 ! ! A163 A(87,86,88) 122.8946 -DE/DX = 0.0 ! ! A164 A(86,87,89) 106.6497 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) 0.7636 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) -177.8276 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) 177.1262 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) -1.465 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) -15.8948 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) 167.5714 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) 148.0289 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) -32.6714 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) -35.3221 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) 143.9776 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 55.1396 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) -62.8481 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) 179.3916 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -62.8431 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) 179.1692 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) 61.4088 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 179.9856 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) 61.9979 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) -55.7625 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) 47.0042 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -72.6746 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) 166.3277 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) -160.2125 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) -36.6624 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) 81.1148 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 47.4199 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 166.7629 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -74.889 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 164.9536 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -75.7033 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) 42.6448 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -77.2215 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) 42.1216 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 160.4697 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) -55.6642 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 66.6181 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) -174.2754 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -17.921 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) 160.6351 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -135.9083 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 42.6478 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 100.6759 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -80.768 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) 166.3741 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) 45.7114 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) -77.2655 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) 123.2115 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) -117.821 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) 2.8458 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) -20.0492 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) 160.6482 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) 91.3378 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) -149.7503 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) -31.7754 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) -178.9969 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 62.8576 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -58.3717 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 60.1504 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -57.9951 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) -179.2244 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -62.1289 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) 179.7256 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 58.4963 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) 58.2273 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -61.8473 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) -178.0915 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) 157.8868 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) -25.4646 -DE/DX = 0.0 ! ! D69 D(28,23,39,40) -83.9652 -DE/DX = 0.0 ! ! D70 D(28,23,39,41) 92.6833 -DE/DX = 0.0 ! ! D71 D(33,23,39,40) 34.4539 -DE/DX = 0.0 ! ! D72 D(33,23,39,41) -148.8975 -DE/DX = 0.0 ! ! D73 D(32,24,25,26) 168.0772 -DE/DX = 0.0 ! ! D74 D(32,24,25,29) 49.757 -DE/DX = 0.0 ! ! D75 D(32,24,25,35) -66.0642 -DE/DX = 0.0 ! ! D76 D(33,24,25,26) 49.417 -DE/DX = 0.0 ! ! D77 D(33,24,25,29) -68.9033 -DE/DX = 0.0 ! ! D78 D(33,24,25,35) 175.2755 -DE/DX = 0.0 ! ! D79 D(34,24,25,26) -73.7713 -DE/DX = 0.0 ! ! D80 D(34,24,25,29) 167.9084 -DE/DX = 0.0 ! ! D81 D(34,24,25,35) 52.0872 -DE/DX = 0.0 ! ! D82 D(25,24,33,23) -53.9344 -DE/DX = 0.0 ! ! D83 D(32,24,33,23) -175.6632 -DE/DX = 0.0 ! ! D84 D(34,24,33,23) 65.861 -DE/DX = 0.0 ! ! D85 D(25,24,34,50) -166.9813 -DE/DX = 0.0 ! ! D86 D(32,24,34,50) -47.6267 -DE/DX = 0.0 ! ! D87 D(33,24,34,50) 68.6765 -DE/DX = 0.0 ! ! D88 D(24,25,26,27) -50.0496 -DE/DX = 0.0 ! ! D89 D(24,25,26,30) 67.8709 -DE/DX = 0.0 ! ! D90 D(24,25,26,37) -175.6111 -DE/DX = 0.0 ! ! D91 D(29,25,26,27) 67.79 -DE/DX = 0.0 ! ! D92 D(29,25,26,30) -174.2894 -DE/DX = 0.0 ! ! D93 D(29,25,26,37) -57.7714 -DE/DX = 0.0 ! ! D94 D(35,25,26,27) -174.686 -DE/DX = 0.0 ! ! D95 D(35,25,26,30) -56.7655 -DE/DX = 0.0 ! ! D96 D(35,25,26,37) 59.7526 -DE/DX = 0.0 ! ! D97 D(24,25,35,36) -53.9943 -DE/DX = 0.0 ! ! D98 D(26,25,35,36) 70.9025 -DE/DX = 0.0 ! ! D99 D(29,25,35,36) -170.4805 -DE/DX = 0.0 ! ! D100 D(25,26,27,11) -63.8344 -DE/DX = 0.0 ! ! D101 D(25,26,27,23) 54.5605 -DE/DX = 0.0 ! ! D102 D(25,26,27,31) 175.5178 -DE/DX = 0.0 ! ! D103 D(30,26,27,11) 177.9295 -DE/DX = 0.0 ! ! D104 D(30,26,27,23) -63.6756 -DE/DX = 0.0 ! ! D105 D(30,26,27,31) 57.2816 -DE/DX = 0.0 ! ! D106 D(37,26,27,11) 61.9629 -DE/DX = 0.0 ! ! D107 D(37,26,27,23) -179.6422 -DE/DX = 0.0 ! ! D108 D(37,26,27,31) -58.6849 -DE/DX = 0.0 ! ! D109 D(25,26,37,38) 78.2036 -DE/DX = 0.0 ! ! D110 D(27,26,37,38) -46.0858 -DE/DX = 0.0 ! ! D111 D(30,26,37,38) -163.5246 -DE/DX = 0.0 ! ! D112 D(24,34,50,46) 118.9713 -DE/DX = 0.0 ! ! D113 D(24,34,50,49) -121.1403 -DE/DX = 0.0 ! ! D114 D(24,34,50,54) -0.7718 -DE/DX = 0.0 ! ! D115 D(23,39,40,42) 178.0613 -DE/DX = 0.0 ! ! D116 D(41,39,40,42) 1.4842 -DE/DX = 0.0 ! ! D117 D(39,40,42,43) -61.0182 -DE/DX = 0.0 ! ! D118 D(39,40,42,44) 59.7511 -DE/DX = 0.0 ! ! D119 D(39,40,42,45) 179.3191 -DE/DX = 0.0 ! ! D120 D(51,46,50,34) -162.2166 -DE/DX = 0.0 ! ! D121 D(51,46,50,49) 79.1845 -DE/DX = 0.0 ! ! D122 D(51,46,50,54) -42.4383 -DE/DX = 0.0 ! ! D123 D(56,46,50,34) 77.9979 -DE/DX = 0.0 ! ! D124 D(56,46,50,49) -40.601 -DE/DX = 0.0 ! ! D125 D(56,46,50,54) -162.2238 -DE/DX = 0.0 ! ! D126 D(62,46,50,34) -45.2117 -DE/DX = 0.0 ! ! D127 D(62,46,50,49) -163.8106 -DE/DX = 0.0 ! ! D128 D(62,46,50,54) 74.5666 -DE/DX = 0.0 ! ! D129 D(50,46,56,47) 72.9059 -DE/DX = 0.0 ! ! D130 D(51,46,56,47) -45.7902 -DE/DX = 0.0 ! ! D131 D(62,46,56,47) -165.1547 -DE/DX = 0.0 ! ! D132 D(50,46,62,63) 118.2762 -DE/DX = 0.0 ! ! D133 D(50,46,62,64) -61.0963 -DE/DX = 0.0 ! ! D134 D(51,46,62,63) -124.0536 -DE/DX = 0.0 ! ! D135 D(51,46,62,64) 56.5739 -DE/DX = 0.0 ! ! D136 D(56,46,62,63) -3.0493 -DE/DX = 0.0 ! ! D137 D(56,46,62,64) 177.5782 -DE/DX = 0.0 ! ! D138 D(55,47,48,49) 88.1629 -DE/DX = 0.0 ! ! D139 D(55,47,48,52) -29.2895 -DE/DX = 0.0 ! ! D140 D(55,47,48,58) -151.5065 -DE/DX = 0.0 ! ! D141 D(56,47,48,49) -28.9504 -DE/DX = 0.0 ! ! D142 D(56,47,48,52) -146.4028 -DE/DX = 0.0 ! ! D143 D(56,47,48,58) 91.3802 -DE/DX = 0.0 ! ! D144 D(57,47,48,49) -150.6636 -DE/DX = 0.0 ! ! D145 D(57,47,48,52) 91.884 -DE/DX = 0.0 ! ! D146 D(57,47,48,58) -30.333 -DE/DX = 0.0 ! ! D147 D(48,47,56,46) -34.9115 -DE/DX = 0.0 ! ! D148 D(55,47,56,46) -155.468 -DE/DX = 0.0 ! ! D149 D(57,47,56,46) 85.4124 -DE/DX = 0.0 ! ! D150 D(48,47,57,73) -140.6717 -DE/DX = 0.0 ! ! D151 D(55,47,57,73) -19.609 -DE/DX = 0.0 ! ! D152 D(56,47,57,73) 95.694 -DE/DX = 0.0 ! ! D153 D(47,48,49,50) 56.2358 -DE/DX = 0.0 ! ! D154 D(47,48,49,53) 175.8161 -DE/DX = 0.0 ! ! D155 D(47,48,49,60) -66.1157 -DE/DX = 0.0 ! ! D156 D(52,48,49,50) 173.1186 -DE/DX = 0.0 ! ! D157 D(52,48,49,53) -67.3011 -DE/DX = 0.0 ! ! D158 D(52,48,49,60) 50.767 -DE/DX = 0.0 ! ! D159 D(58,48,49,50) -66.8918 -DE/DX = 0.0 ! ! D160 D(58,48,49,53) 52.6884 -DE/DX = 0.0 ! ! D161 D(58,48,49,60) 170.7566 -DE/DX = 0.0 ! ! D162 D(47,48,58,59) 62.5336 -DE/DX = 0.0 ! ! D163 D(49,48,58,59) -175.8422 -DE/DX = 0.0 ! ! D164 D(52,48,58,59) -57.5955 -DE/DX = 0.0 ! ! D165 D(48,49,50,34) -139.868 -DE/DX = 0.0 ! ! D166 D(48,49,50,46) -21.0789 -DE/DX = 0.0 ! ! D167 D(48,49,50,54) 100.1465 -DE/DX = 0.0 ! ! D168 D(53,49,50,34) 100.7052 -DE/DX = 0.0 ! ! D169 D(53,49,50,46) -140.5057 -DE/DX = 0.0 ! ! D170 D(53,49,50,54) -19.2804 -DE/DX = 0.0 ! ! D171 D(60,49,50,34) -20.0257 -DE/DX = 0.0 ! ! D172 D(60,49,50,46) 98.7635 -DE/DX = 0.0 ! ! D173 D(60,49,50,54) -140.0112 -DE/DX = 0.0 ! ! D174 D(48,49,60,61) 127.108 -DE/DX = 0.0 ! ! D175 D(50,49,60,61) 5.0515 -DE/DX = 0.0 ! ! D176 D(53,49,60,61) -115.3535 -DE/DX = 0.0 ! ! D177 D(47,57,73,69) 157.571 -DE/DX = 0.0 ! ! D178 D(47,57,73,72) -83.1245 -DE/DX = 0.0 ! ! D179 D(47,57,73,77) 38.4602 -DE/DX = 0.0 ! ! D180 D(46,62,63,65) -177.0143 -DE/DX = 0.0 ! ! D181 D(64,62,63,65) 2.3302 -DE/DX = 0.0 ! ! D182 D(62,63,65,66) -57.536 -DE/DX = 0.0 ! ! D183 D(62,63,65,67) 63.5176 -DE/DX = 0.0 ! ! D184 D(62,63,65,68) -177.2012 -DE/DX = 0.0 ! ! D185 D(74,69,73,57) -147.3532 -DE/DX = 0.0 ! ! D186 D(74,69,73,72) 91.1487 -DE/DX = 0.0 ! ! D187 D(74,69,73,77) -28.3844 -DE/DX = 0.0 ! ! D188 D(79,69,73,57) 96.8786 -DE/DX = 0.0 ! ! D189 D(79,69,73,72) -24.6195 -DE/DX = 0.0 ! ! D190 D(79,69,73,77) -144.1526 -DE/DX = 0.0 ! ! D191 D(86,69,73,57) -29.4339 -DE/DX = 0.0 ! ! D192 D(86,69,73,72) -150.932 -DE/DX = 0.0 ! ! D193 D(86,69,73,77) 89.535 -DE/DX = 0.0 ! ! D194 D(73,69,79,70) -39.1369 -DE/DX = 0.0 ! ! D195 D(74,69,79,70) -156.7104 -DE/DX = 0.0 ! ! D196 D(86,69,79,70) 88.7949 -DE/DX = 0.0 ! ! D197 D(73,69,86,87) 140.6436 -DE/DX = 0.0 ! ! D198 D(73,69,86,88) -41.0734 -DE/DX = 0.0 ! ! D199 D(74,69,86,87) -100.6955 -DE/DX = 0.0 ! ! D200 D(74,69,86,88) 77.5876 -DE/DX = 0.0 ! ! D201 D(79,69,86,87) 12.6548 -DE/DX = 0.0 ! ! D202 D(79,69,86,88) -169.0621 -DE/DX = 0.0 ! ! D203 D(78,70,71,72) 91.8279 -DE/DX = 0.0 ! ! D204 D(78,70,71,75) -28.2584 -DE/DX = 0.0 ! ! D205 D(78,70,71,82) -147.046 -DE/DX = 0.0 ! ! D206 D(79,70,71,72) -26.4221 -DE/DX = 0.0 ! ! D207 D(79,70,71,75) -146.5085 -DE/DX = 0.0 ! ! D208 D(79,70,71,82) 94.704 -DE/DX = 0.0 ! ! D209 D(80,70,71,72) -146.9994 -DE/DX = 0.0 ! ! D210 D(80,70,71,75) 92.9142 -DE/DX = 0.0 ! ! D211 D(80,70,71,82) -25.8733 -DE/DX = 0.0 ! ! D212 D(71,70,79,69) 67.3052 -DE/DX = 0.0 ! ! D213 D(78,70,79,69) -52.3066 -DE/DX = 0.0 ! ! D214 D(80,70,79,69) -169.122 -DE/DX = 0.0 ! ! D215 D(71,70,80,81) 32.602 -DE/DX = 0.0 ! ! D216 D(78,70,80,81) 154.8392 -DE/DX = 0.0 ! ! D217 D(79,70,80,81) -88.5344 -DE/DX = 0.0 ! ! D218 D(70,71,72,73) -34.7544 -DE/DX = 0.0 ! ! D219 D(70,71,72,76) 81.6289 -DE/DX = 0.0 ! ! D220 D(70,71,72,84) -163.3669 -DE/DX = 0.0 ! ! D221 D(75,71,72,73) 84.8215 -DE/DX = 0.0 ! ! D222 D(75,71,72,76) -158.7952 -DE/DX = 0.0 ! ! D223 D(75,71,72,84) -43.791 -DE/DX = 0.0 ! ! D224 D(82,71,72,73) -154.0563 -DE/DX = 0.0 ! ! D225 D(82,71,72,76) -37.673 -DE/DX = 0.0 ! ! D226 D(82,71,72,84) 77.3312 -DE/DX = 0.0 ! ! D227 D(70,71,82,83) -170.8783 -DE/DX = 0.0 ! ! D228 D(72,71,82,83) -49.1159 -DE/DX = 0.0 ! ! D229 D(75,71,82,83) 71.4732 -DE/DX = 0.0 ! ! D230 D(71,72,73,57) -57.9466 -DE/DX = 0.0 ! ! D231 D(71,72,73,69) 61.563 -DE/DX = 0.0 ! ! D232 D(71,72,73,77) -179.163 -DE/DX = 0.0 ! ! D233 D(76,72,73,57) -174.1429 -DE/DX = 0.0 ! ! D234 D(76,72,73,69) -54.6333 -DE/DX = 0.0 ! ! D235 D(76,72,73,77) 64.6406 -DE/DX = 0.0 ! ! D236 D(84,72,73,57) 68.883 -DE/DX = 0.0 ! ! D237 D(84,72,73,69) -171.6074 -DE/DX = 0.0 ! ! D238 D(84,72,73,77) -52.3335 -DE/DX = 0.0 ! ! D239 D(71,72,84,85) 62.8723 -DE/DX = 0.0 ! ! D240 D(73,72,84,85) -63.7521 -DE/DX = 0.0 ! ! D241 D(76,72,84,85) 178.5131 -DE/DX = 0.0 ! ! D242 D(69,86,87,89) -0.7083 -DE/DX = 0.0 ! ! D243 D(88,86,87,89) -179.0092 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 83 1.042 Angstoms. Leave Link 103 at Sat Mar 29 20:13:13 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.360345 0.813270 0.840637 2 6 0 -5.549488 -0.035159 -0.497260 3 6 0 -6.366091 0.363557 -1.727809 4 6 0 -7.839645 0.004840 -1.468506 5 6 0 -8.256898 0.491878 -0.106509 6 1 0 -6.004729 -0.216287 -2.580296 7 1 0 -8.441668 0.505056 -2.240740 8 1 0 -9.308220 0.616167 0.131126 9 1 0 -5.708140 -1.093597 -0.263455 10 8 0 -6.003022 0.745389 0.658801 11 8 0 -4.216241 0.269942 -0.687942 12 8 0 -6.207333 1.726463 -2.064739 13 1 0 -6.437358 2.258620 -1.285492 14 8 0 -7.940267 -1.418995 -1.599330 15 1 0 -8.794979 -1.696294 -1.233502 16 6 0 -7.811128 1.359783 2.174096 17 8 0 -7.097449 1.088968 3.281777 18 8 0 -8.802917 2.049611 2.248231 19 6 0 -6.172199 -0.011876 3.376907 20 1 0 -5.168537 0.303343 3.087746 21 1 0 -6.188305 -0.303508 4.428897 22 1 0 -6.496371 -0.858790 2.764587 23 6 0 -2.245317 -1.120225 -0.774031 24 6 0 -0.864240 0.813977 -0.960066 25 6 0 -1.724554 1.609088 0.042611 26 6 0 -2.509762 0.659801 0.973221 27 6 0 -3.245340 -0.399971 0.134946 28 1 0 -1.513994 -1.646974 -0.140256 29 1 0 -2.443759 2.197357 -0.534460 30 1 0 -1.795968 0.141482 1.626729 31 1 0 -3.739803 -1.124509 0.789614 32 1 0 -0.477266 1.467378 -1.745617 33 8 0 -1.569058 -0.200150 -1.629669 34 8 0 0.232485 0.291271 -0.203680 35 8 0 -0.927407 2.536719 0.754646 36 1 0 -0.195026 2.030435 1.145156 37 8 0 -3.383311 1.352144 1.838533 38 1 0 -4.172475 1.601964 1.324571 39 6 0 -2.926236 -2.190012 -1.624671 40 8 0 -2.222004 -2.491159 -2.718661 41 8 0 -3.957338 -2.738762 -1.293363 42 6 0 -2.782124 -3.527028 -3.550257 43 1 0 -2.856438 -4.463851 -2.992474 44 1 0 -3.775774 -3.236514 -3.899481 45 1 0 -2.092251 -3.628212 -4.387500 46 6 0 2.599094 0.562383 -0.626665 47 6 0 3.710746 -1.156593 0.564903 48 6 0 3.006628 -2.105185 -0.442227 49 6 0 1.521219 -1.745391 -0.554247 50 6 0 1.332370 -0.246162 -0.959555 51 1 0 3.342102 0.378448 -1.410834 52 1 0 3.082585 -3.123443 -0.038003 53 1 0 1.066519 -2.379220 -1.324678 54 1 0 1.117687 -0.167237 -2.026628 55 1 0 3.642715 -1.553903 1.580414 56 8 0 3.103837 0.132276 0.639136 57 8 0 5.054738 -1.034020 0.164580 58 8 0 3.568426 -2.033700 -1.737668 59 1 0 4.492676 -2.329602 -1.656402 60 8 0 0.919731 -2.028433 0.704124 61 1 0 0.458665 -1.214537 0.970816 62 6 0 2.284724 2.050976 -0.641575 63 8 0 2.474832 2.659361 0.536112 64 8 0 1.887825 2.596914 -1.648756 65 6 0 2.117080 4.063205 0.562996 66 1 0 2.678631 4.611142 -0.196529 67 1 0 1.045284 4.167210 0.382091 68 1 0 2.379705 4.404442 1.564022 69 6 0 7.401983 -1.434845 0.581939 70 6 0 7.492217 0.780980 -0.380146 71 6 0 6.585713 1.416563 0.694499 72 6 0 6.209536 0.400455 1.787406 73 6 0 6.045502 -1.006116 1.192603 74 1 0 7.968976 -1.965434 1.355568 75 1 0 5.669260 1.775022 0.204584 76 1 0 7.053043 0.359147 2.486165 77 1 0 5.763441 -1.711993 1.982504 78 1 0 6.882214 0.381515 -1.198544 79 8 0 8.230632 -0.328983 0.211022 80 8 0 8.398600 1.663506 -0.913018 81 1 0 8.635448 2.285853 -0.199800 82 8 0 7.298179 2.512060 1.257524 83 1 0 6.792190 2.818197 2.027529 84 8 0 5.102910 0.849607 2.545654 85 1 0 4.332451 0.921805 1.945380 86 6 0 7.253052 -2.410901 -0.608605 87 8 0 8.118023 -2.169411 -1.602539 88 8 0 6.460211 -3.324266 -0.635010 89 1 0 8.652817 -1.391014 -1.327812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1287565 0.0229197 0.0212434 Leave Link 202 at Sat Mar 29 20:13:13 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 -- -19.21840 -19.21284 -19.21063 -19.20500 -19.19915 Alpha occ. eigenvalues -- -19.19596 -19.19419 -19.19142 -19.19071 -19.18973 Alpha occ. eigenvalues -- -19.18680 -19.17865 -19.17266 -19.16335 -19.16234 Alpha occ. eigenvalues -- -19.16187 -19.16089 -19.16022 -19.15939 -19.15776 Alpha occ. eigenvalues -- -19.15767 -19.15667 -19.14970 -19.14021 -10.33816 Alpha occ. eigenvalues -- -10.33678 -10.33507 -10.32925 -10.31186 -10.31120 Alpha occ. eigenvalues -- -10.30945 -10.30861 -10.28244 -10.27896 -10.27710 Alpha occ. eigenvalues -- -10.27553 -10.27414 -10.27368 -10.26960 -10.26197 Alpha occ. eigenvalues -- -10.26141 -10.25903 -10.25820 -10.25727 -10.25548 Alpha occ. eigenvalues -- -10.25367 -10.25331 -10.25227 -10.25184 -10.24582 Alpha occ. eigenvalues -- -10.20934 -1.12859 -1.12653 -1.12113 -1.11850 Alpha occ. eigenvalues -- -1.10903 -1.10438 -1.10061 -1.09323 -1.06377 Alpha occ. eigenvalues -- -1.05570 -1.05378 -1.04742 -1.04279 -1.04052 Alpha occ. eigenvalues -- -1.03924 -1.03672 -1.03512 -1.03387 -1.03020 Alpha occ. eigenvalues -- -1.02906 -1.02683 -1.02598 -1.02271 -1.02239 Alpha occ. eigenvalues -- -0.82707 -0.82352 -0.81200 -0.81051 -0.78653 Alpha occ. eigenvalues -- -0.78340 -0.78035 -0.77479 -0.74600 -0.73798 Alpha occ. eigenvalues -- -0.73317 -0.69701 -0.69155 -0.69114 -0.68885 Alpha occ. eigenvalues -- -0.67574 -0.66746 -0.65992 -0.65220 -0.62628 Alpha occ. eigenvalues -- -0.61507 -0.61258 -0.60350 -0.59992 -0.59120 Alpha occ. eigenvalues -- -0.57934 -0.57738 -0.57479 -0.56764 -0.56598 Alpha occ. eigenvalues -- -0.55776 -0.55476 -0.55393 -0.54897 -0.54646 Alpha occ. eigenvalues -- -0.53846 -0.53508 -0.53223 -0.52759 -0.52370 Alpha occ. eigenvalues -- -0.52001 -0.51538 -0.51178 -0.50897 -0.50603 Alpha occ. eigenvalues -- -0.50003 -0.49735 -0.49589 -0.48949 -0.48727 Alpha occ. eigenvalues -- -0.48649 -0.48299 -0.48022 -0.47813 -0.47385 Alpha occ. eigenvalues -- -0.46795 -0.46662 -0.46231 -0.46082 -0.45720 Alpha occ. eigenvalues -- -0.45456 -0.45387 -0.45141 -0.44099 -0.43893 Alpha occ. eigenvalues -- -0.43600 -0.43086 -0.42960 -0.42757 -0.42491 Alpha occ. eigenvalues -- -0.42198 -0.41902 -0.41577 -0.41366 -0.40975 Alpha occ. eigenvalues -- -0.40233 -0.40030 -0.39825 -0.39426 -0.39216 Alpha occ. eigenvalues -- -0.38625 -0.38555 -0.38189 -0.37823 -0.37474 Alpha occ. eigenvalues -- -0.37384 -0.37168 -0.36233 -0.36101 -0.35862 Alpha occ. eigenvalues -- -0.35778 -0.35673 -0.35331 -0.34479 -0.34438 Alpha occ. eigenvalues -- -0.34202 -0.33534 -0.33294 -0.33164 -0.32832 Alpha occ. eigenvalues -- -0.32414 -0.32347 -0.31947 -0.31849 -0.31731 Alpha occ. eigenvalues -- -0.31589 -0.30357 -0.30096 -0.29988 -0.29589 Alpha occ. eigenvalues -- -0.29447 -0.29360 -0.28835 -0.28672 -0.28321 Alpha occ. eigenvalues -- -0.27773 -0.27362 -0.27253 -0.26813 -0.26382 Alpha occ. eigenvalues -- -0.25589 Alpha virt. eigenvalues -- -0.05059 -0.01359 -0.01137 -0.01019 0.03647 Alpha virt. eigenvalues -- 0.03961 0.04629 0.05043 0.06059 0.06561 Alpha virt. eigenvalues -- 0.06800 0.07167 0.07611 0.07764 0.08990 Alpha virt. eigenvalues -- 0.09027 0.09492 0.09780 0.09911 0.10300 Alpha virt. eigenvalues -- 0.10455 0.10904 0.10982 0.11400 0.11544 Alpha virt. eigenvalues -- 0.11722 0.11992 0.12174 0.12515 0.12889 Alpha virt. eigenvalues -- 0.13207 0.13274 0.13572 0.13817 0.14036 Alpha virt. eigenvalues -- 0.14300 0.14432 0.14515 0.14624 0.14874 Alpha virt. eigenvalues -- 0.15113 0.15147 0.15346 0.15863 0.16145 Alpha virt. eigenvalues -- 0.16391 0.16925 0.17169 0.17306 0.17497 Alpha virt. eigenvalues -- 0.17823 0.18097 0.18606 0.18833 0.19334 Alpha virt. eigenvalues -- 0.19469 0.19674 0.19752 0.20064 0.20299 Alpha virt. eigenvalues -- 0.20679 0.21145 0.21451 0.21605 0.22207 Alpha virt. eigenvalues -- 0.22694 0.23001 0.23364 0.23556 0.24115 Alpha virt. eigenvalues -- 0.24712 0.24865 0.25263 0.25899 0.26139 Alpha virt. eigenvalues -- 0.26951 0.27263 0.27437 0.28750 0.29301 Alpha virt. eigenvalues -- 0.29688 0.29968 0.31116 0.31598 0.31864 Alpha virt. eigenvalues -- 0.32367 0.33287 0.33634 0.33844 0.34885 Alpha virt. eigenvalues -- 0.35453 0.36203 0.39171 0.39480 0.39833 Alpha virt. eigenvalues -- 0.40745 0.41393 0.47556 0.48183 0.48748 Alpha virt. eigenvalues -- 0.49055 0.49415 0.49606 0.49908 0.50032 Alpha virt. eigenvalues -- 0.50504 0.51060 0.51146 0.52076 0.52340 Alpha virt. eigenvalues -- 0.53188 0.53315 0.53582 0.53812 0.54032 Alpha virt. eigenvalues -- 0.54742 0.55100 0.55388 0.55621 0.55791 Alpha virt. eigenvalues -- 0.56315 0.56453 0.56724 0.56921 0.57304 Alpha virt. eigenvalues -- 0.57721 0.57870 0.58429 0.58685 0.58806 Alpha virt. eigenvalues -- 0.58966 0.59493 0.59797 0.60324 0.60887 Alpha virt. eigenvalues -- 0.61151 0.61292 0.61627 0.62048 0.62154 Alpha virt. eigenvalues -- 0.62494 0.63211 0.63642 0.63921 0.64410 Alpha virt. eigenvalues -- 0.65011 0.65191 0.66022 0.66228 0.66418 Alpha virt. eigenvalues -- 0.67370 0.67605 0.67844 0.68182 0.68793 Alpha virt. eigenvalues -- 0.68983 0.69243 0.69540 0.70542 0.71155 Alpha virt. eigenvalues -- 0.71482 0.71793 0.72317 0.73217 0.73381 Alpha virt. eigenvalues -- 0.73656 0.74070 0.74622 0.74730 0.75455 Alpha virt. eigenvalues -- 0.75679 0.76422 0.77047 0.77699 0.77967 Alpha virt. eigenvalues -- 0.78276 0.78575 0.78925 0.79079 0.79497 Alpha virt. eigenvalues -- 0.80050 0.80758 0.81014 0.81439 0.81712 Alpha virt. eigenvalues -- 0.81868 0.82426 0.82600 0.82956 0.83336 Alpha virt. eigenvalues -- 0.83632 0.83951 0.84098 0.84197 0.84823 Alpha virt. eigenvalues -- 0.85246 0.85376 0.85769 0.86226 0.87015 Alpha virt. eigenvalues -- 0.87148 0.87347 0.87534 0.87607 0.88290 Alpha virt. eigenvalues -- 0.88645 0.88683 0.89157 0.89423 0.89853 Alpha virt. eigenvalues -- 0.89992 0.90384 0.91013 0.91216 0.91593 Alpha virt. eigenvalues -- 0.91997 0.92136 0.92539 0.92837 0.93265 Alpha virt. eigenvalues -- 0.93479 0.94092 0.94191 0.94821 0.95241 Alpha virt. eigenvalues -- 0.95571 0.96550 0.97307 0.97438 0.97772 Alpha virt. eigenvalues -- 0.98158 0.98815 0.99053 0.99556 0.99884 Alpha virt. eigenvalues -- 1.00296 1.00655 1.01098 1.01839 1.01987 Alpha virt. eigenvalues -- 1.02572 1.02971 1.03328 1.04065 1.04874 Alpha virt. eigenvalues -- 1.05041 1.05834 1.06280 1.06809 1.07466 Alpha virt. eigenvalues -- 1.07738 1.08089 1.08251 1.08445 1.08664 Alpha virt. eigenvalues -- 1.08858 1.09569 1.09873 1.10766 1.11214 Alpha virt. eigenvalues -- 1.12231 1.12730 1.13074 1.13223 1.13814 Alpha virt. eigenvalues -- 1.13951 1.14278 1.14912 1.16433 1.16536 Alpha virt. eigenvalues -- 1.16809 1.17150 1.18323 1.18753 1.19265 Alpha virt. eigenvalues -- 1.19825 1.19994 1.20621 1.21155 1.22292 Alpha virt. eigenvalues -- 1.23192 1.23252 1.24046 1.24443 1.25145 Alpha virt. eigenvalues -- 1.26001 1.26724 1.27605 1.28901 1.29608 Alpha virt. eigenvalues -- 1.29958 1.30191 1.31540 1.32058 1.32227 Alpha virt. eigenvalues -- 1.32588 1.33329 1.33898 1.33958 1.34914 Alpha virt. eigenvalues -- 1.35172 1.36370 1.36905 1.37302 1.37586 Alpha virt. eigenvalues -- 1.38231 1.38488 1.39335 1.40621 1.41058 Alpha virt. eigenvalues -- 1.41331 1.42110 1.42484 1.43410 1.43746 Alpha virt. eigenvalues -- 1.44544 1.45837 1.46375 1.47151 1.47678 Alpha virt. eigenvalues -- 1.47871 1.48383 1.48883 1.49505 1.50013 Alpha virt. eigenvalues -- 1.50128 1.50980 1.52018 1.52383 1.53068 Alpha virt. eigenvalues -- 1.54027 1.54216 1.54950 1.55484 1.56053 Alpha virt. eigenvalues -- 1.57121 1.57584 1.58460 1.58681 1.59337 Alpha virt. eigenvalues -- 1.59594 1.60179 1.60834 1.60971 1.61871 Alpha virt. eigenvalues -- 1.62504 1.62963 1.63555 1.64368 1.64949 Alpha virt. eigenvalues -- 1.65154 1.65404 1.67103 1.67336 1.67623 Alpha virt. eigenvalues -- 1.68346 1.68616 1.68748 1.69263 1.70414 Alpha virt. eigenvalues -- 1.70783 1.71073 1.71147 1.71933 1.72192 Alpha virt. eigenvalues -- 1.72469 1.72719 1.73044 1.73387 1.74229 Alpha virt. eigenvalues -- 1.74793 1.75401 1.76037 1.76064 1.76620 Alpha virt. eigenvalues -- 1.76933 1.77276 1.77440 1.77669 1.78074 Alpha virt. eigenvalues -- 1.78406 1.78844 1.79620 1.79965 1.80661 Alpha virt. eigenvalues -- 1.81111 1.81362 1.81982 1.82340 1.82560 Alpha virt. eigenvalues -- 1.82619 1.83417 1.83495 1.84552 1.84945 Alpha virt. eigenvalues -- 1.85004 1.85558 1.85880 1.86269 1.86712 Alpha virt. eigenvalues -- 1.87308 1.87392 1.87882 1.88410 1.88820 Alpha virt. eigenvalues -- 1.89873 1.90215 1.90675 1.91136 1.91745 Alpha virt. eigenvalues -- 1.92389 1.92612 1.93347 1.93750 1.93841 Alpha virt. eigenvalues -- 1.94506 1.94764 1.95245 1.95823 1.96440 Alpha virt. eigenvalues -- 1.96876 1.97624 1.97831 1.98221 1.98910 Alpha virt. eigenvalues -- 1.99094 1.99150 1.99657 2.00039 2.00412 Alpha virt. eigenvalues -- 2.00712 2.01505 2.01688 2.03010 2.03872 Alpha virt. eigenvalues -- 2.04360 2.04445 2.04871 2.05422 2.06109 Alpha virt. eigenvalues -- 2.06365 2.07573 2.07865 2.08558 2.08819 Alpha virt. eigenvalues -- 2.09751 2.09982 2.10502 2.10799 2.10958 Alpha virt. eigenvalues -- 2.11042 2.11726 2.11911 2.12316 2.12722 Alpha virt. eigenvalues -- 2.13301 2.13718 2.14278 2.14444 2.15003 Alpha virt. eigenvalues -- 2.15798 2.16018 2.16663 2.17886 2.18624 Alpha virt. eigenvalues -- 2.19209 2.19848 2.20570 2.21077 2.21759 Alpha virt. eigenvalues -- 2.21786 2.22341 2.23376 2.24464 2.24801 Alpha virt. eigenvalues -- 2.25135 2.26089 2.26889 2.27505 2.27655 Alpha virt. eigenvalues -- 2.28116 2.28287 2.28970 2.29461 2.30371 Alpha virt. eigenvalues -- 2.30766 2.32312 2.32634 2.33477 2.34153 Alpha virt. eigenvalues -- 2.34950 2.35261 2.35517 2.36606 2.37039 Alpha virt. eigenvalues -- 2.38278 2.38813 2.39920 2.40581 2.41525 Alpha virt. eigenvalues -- 2.42114 2.42524 2.43192 2.44623 2.45095 Alpha virt. eigenvalues -- 2.45968 2.46348 2.46919 2.47164 2.47527 Alpha virt. eigenvalues -- 2.48223 2.49020 2.49780 2.49920 2.50931 Alpha virt. eigenvalues -- 2.51593 2.52616 2.52695 2.53194 2.53864 Alpha virt. eigenvalues -- 2.54386 2.54929 2.55511 2.56159 2.57200 Alpha virt. eigenvalues -- 2.57387 2.58370 2.58684 2.59043 2.60443 Alpha virt. eigenvalues -- 2.60993 2.61922 2.62910 2.64034 2.64255 Alpha virt. eigenvalues -- 2.65305 2.65877 2.66292 2.67203 2.67777 Alpha virt. eigenvalues -- 2.68201 2.69525 2.70828 2.71289 2.71514 Alpha virt. eigenvalues -- 2.71948 2.72625 2.74893 2.75812 2.76420 Alpha virt. eigenvalues -- 2.77459 2.77976 2.78199 2.80026 2.80188 Alpha virt. eigenvalues -- 2.80784 2.81589 2.82332 2.82863 2.85041 Alpha virt. eigenvalues -- 2.86459 2.87293 2.88240 2.88879 2.89358 Alpha virt. eigenvalues -- 2.89715 2.90230 2.91585 2.92551 2.93072 Alpha virt. eigenvalues -- 2.94425 2.94675 2.95307 2.97306 2.97609 Alpha virt. eigenvalues -- 2.98121 2.98697 2.98983 2.99645 2.99721 Alpha virt. eigenvalues -- 3.01718 3.02792 3.05366 3.06538 3.07160 Alpha virt. eigenvalues -- 3.07911 3.09050 3.11400 3.11484 3.12815 Alpha virt. eigenvalues -- 3.16390 3.18953 3.19712 3.24386 3.72659 Alpha virt. eigenvalues -- 3.74528 3.79599 3.82257 3.83637 3.89188 Alpha virt. eigenvalues -- 3.91718 3.92337 3.94399 3.95314 3.97272 Alpha virt. eigenvalues -- 3.98868 4.01068 4.01924 4.05181 4.09323 Alpha virt. eigenvalues -- 4.10531 4.13316 4.15719 4.18726 4.21905 Alpha virt. eigenvalues -- 4.23423 4.24327 4.25157 4.25323 4.30307 Alpha virt. eigenvalues -- 4.31799 4.32737 4.35076 4.35200 4.36072 Alpha virt. eigenvalues -- 4.36419 4.38714 4.39491 4.40607 4.45183 Alpha virt. eigenvalues -- 4.47796 4.51171 4.53057 4.53429 4.55164 Alpha virt. eigenvalues -- 4.60085 4.63437 4.64712 4.67743 4.69105 Alpha virt. eigenvalues -- 4.72432 4.73682 4.75840 4.77511 4.90567 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.290571 2 C 0.354334 3 C 0.069583 4 C 0.087332 5 C -0.230103 6 H 0.177523 7 H 0.151555 8 H 0.174544 9 H 0.184475 10 O -0.565904 11 O -0.505642 12 O -0.617143 13 H 0.403083 14 O -0.622733 15 H 0.395919 16 C 0.557430 17 O -0.435848 18 O -0.437203 19 C -0.241151 20 H 0.197344 21 H 0.174124 22 H 0.152134 23 C 0.027609 24 C 0.316024 25 C 0.091519 26 C 0.109952 27 C 0.073611 28 H 0.175645 29 H 0.173489 30 H 0.132455 31 H 0.165247 32 H 0.185792 33 O -0.480763 34 O -0.570327 35 O -0.623583 36 H 0.403586 37 O -0.626862 38 H 0.417149 39 C 0.639702 40 O -0.434795 41 O -0.487817 42 C -0.224919 43 H 0.176297 44 H 0.179875 45 H 0.176586 46 C 0.029506 47 C 0.351411 48 C 0.056785 49 C 0.127766 50 C 0.106534 51 H 0.202432 52 H 0.159912 53 H 0.159744 54 H 0.189116 55 H 0.162190 56 O -0.527607 57 O -0.515274 58 O -0.645557 59 H 0.431154 60 O -0.658687 61 H 0.422564 62 C 0.627318 63 O -0.452452 64 O -0.483936 65 C -0.244613 66 H 0.178491 67 H 0.204624 68 H 0.171422 69 C -0.009293 70 C 0.320625 71 C 0.108618 72 C 0.101966 73 C 0.079987 74 H 0.196322 75 H 0.139090 76 H 0.158746 77 H 0.161841 78 H 0.153444 79 O -0.532653 80 O -0.611101 81 H 0.430418 82 O -0.662888 83 H 0.417329 84 O -0.662561 85 H 0.432464 86 C 0.615746 87 O -0.570290 88 O -0.474013 89 H 0.443665 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.290571 2 C 0.538809 3 C 0.247105 4 C 0.238886 5 C -0.055559 10 O -0.565904 11 O -0.505642 12 O -0.214060 14 O -0.226814 16 C 0.557430 17 O -0.435848 18 O -0.437203 19 C 0.282451 23 C 0.203255 24 C 0.501815 25 C 0.265008 26 C 0.242406 27 C 0.238858 33 O -0.480763 34 O -0.570327 35 O -0.219997 37 O -0.209713 39 C 0.639702 40 O -0.434795 41 O -0.487817 42 C 0.307840 46 C 0.231938 47 C 0.513601 48 C 0.216697 49 C 0.287510 50 C 0.295650 56 O -0.527607 57 O -0.515274 58 O -0.214403 60 O -0.236122 62 C 0.627318 63 O -0.452452 64 O -0.483936 65 C 0.309923 69 C 0.187028 70 C 0.474069 71 C 0.247708 72 C 0.260712 73 C 0.241828 79 O -0.532653 80 O -0.180683 82 O -0.245558 84 O -0.230097 86 C 0.615746 87 O -0.126626 88 O -0.474013 Electronic spatial extent (au): = 47525.5971 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4388 Y= -2.2319 Z= 1.3318 Tot= 2.9707 Quadrupole moment (field-independent basis, Debye-Ang): XX= -301.4414 YY= -297.8067 ZZ= -301.7587 XY= 40.3427 XZ= 37.4784 YZ= -2.2566 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1058 YY= 2.5289 ZZ= -1.4231 XY= 40.3427 XZ= 37.4784 YZ= -2.2566 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.1986 YYY= 48.7398 ZZZ= 33.9528 XYY= 20.5395 XXY= -176.7028 XXZ= 11.4468 XZZ= 27.3519 YZZ= -81.7124 YYZ= 22.3010 XYZ= 36.6090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49402.5095 YYYY= -5449.2707 ZZZZ= -4112.8314 XXXY= 2967.6238 XXXZ= 2868.3685 YYYX= 1303.5108 YYYZ= -780.4079 ZZZX= 192.8063 ZZZY= -848.4720 XXYY= -9723.5576 XXZZ= -9543.4087 YYZZ= -1585.9455 XXYZ= -1041.9593 YYXZ= 454.4173 ZZXY= 639.4835 N-N= 7.753966747868D+03 E-N=-2.219945357587D+04 KE= 2.832509469841D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Mar 29 20:13:13 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l9999.exe) 1\1\GINC-SWIIP28\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 input0492.dat, no previous checkpoint file, 21/03/2014\\0,1\C,-7.3603448364,0.813270188,0.8406368593\C,-5.5 494882673,-0.0351591795,-0.497259672\C,-6.3660910423,0.3635566092,-1.7 278093526\C,-7.839644829,0.0048396244,-1.4685061066\C,-8.2568981135,0. 4918780116,-0.106509252\H,-6.0047292019,-0.2162874314,-2.5802956722\H, -8.4416682495,0.5050564169,-2.2407398007\H,-9.3082200036,0.6161672711, 0.1311258328\H,-5.708139682,-1.0935967383,-0.2634552193\O,-6.003021925 9,0.7453889015,0.6588008133\O,-4.2162412091,0.2699424977,-0.6879422412 \O,-6.2073333321,1.7264633321,-2.0647386352\H,-6.4373579306,2.25862014 38,-1.2854916954\O,-7.9402670461,-1.4189953963,-1.5993298815\H,-8.7949 794923,-1.6962941302,-1.2335016829\C,-7.8111282445,1.3597829406,2.1740 960273\O,-7.0974488004,1.0889683737,3.2817774321\O,-8.8029170525,2.049 6113274,2.2482314601\C,-6.172198556,-0.0118755133,3.3769072725\H,-5.16 85374839,0.3033432005,3.0877463621\H,-6.1883049434,-0.3035076517,4.428 8965623\H,-6.4963711289,-0.8587895121,2.7645865334\C,-2.2453166134,-1. 1202247622,-0.7740309033\C,-0.8642399949,0.8139773243,-0.960066242\C,- 1.7245540676,1.6090876891,0.0426113167\C,-2.5097620264,0.6598009864,0. 9732207773\C,-3.2453404823,-0.3999707949,0.1349464124\H,-1.5139939187, -1.6469737746,-0.1402563855\H,-2.4437586907,2.1973565401,-0.5344604921 \H,-1.795967621,0.1414821455,1.626728733\H,-3.7398026391,-1.1245092773 ,0.7896142593\H,-0.4772657025,1.4673781219,-1.745616555\O,-1.569058222 7,-0.200150244,-1.6296688577\O,0.2324850087,0.2912705803,-0.203680212\ O,-0.9274065178,2.536718929,0.7546458947\H,-0.1950257541,2.0304347821, 1.1451556791\O,-3.3833113587,1.3521440334,1.838533382\H,-4.1724749305, 1.6019640185,1.3245707367\C,-2.9262358828,-2.190012358,-1.6246707878\O ,-2.2220037009,-2.4911588107,-2.7186614126\O,-3.9573375087,-2.73876162 54,-1.2933625587\C,-2.7821237569,-3.5270283635,-3.5502568743\H,-2.8564 377198,-4.4638508022,-2.9924741262\H,-3.7757736685,-3.2365135399,-3.89 94809305\H,-2.092251215,-3.6282120198,-4.3875004227\C,2.5990941854,0.5 623826648,-0.6266654778\C,3.7107459891,-1.1565931222,0.5649028918\C,3. 006628466,-2.105184919,-0.4422274174\C,1.5212190319,-1.7453909028,-0.5 542470814\C,1.3323695702,-0.24616235,-0.959554961\H,3.3421017341,0.378 4484979,-1.4108336661\H,3.0825846335,-3.1234434429,-0.0380034009\H,1.0 665186274,-2.3792202386,-1.3246778394\H,1.117687036,-0.1672372429,-2.0 266277122\H,3.6427152725,-1.5539034074,1.580413539\O,3.1038365926,0.13 22758859,0.6391356084\O,5.0547379696,-1.0340197845,0.1645800307\O,3.56 84264058,-2.0336999024,-1.7376675338\H,4.4926758165,-2.3296020442,-1.6 564022793\O,0.9197305004,-2.0284326825,0.7041237887\H,0.4586653224,-1. 2145369665,0.9708159718\C,2.2847236122,2.0509759033,-0.6415746712\O,2. 4748320008,2.6593605545,0.5361120606\O,1.8878249215,2.5969137931,-1.64 87555918\C,2.1170795024,4.0632053067,0.5629956324\H,2.6786311775,4.611 1416916,-0.1965292767\H,1.0452838429,4.1672103941,0.3820908966\H,2.379 7048624,4.4044417322,1.5640223816\C,7.4019826556,-1.4348448701,0.58193 9199\C,7.4922172953,0.7809799805,-0.3801457728\C,6.5857130236,1.416563 3081,0.6944992564\C,6.2095358466,0.4004545145,1.7874062103\C,6.0455023 4,-1.0061160748,1.1926030507\H,7.968975974,-1.9654336639,1.3555684288\ H,5.669260301,1.7750224277,0.204583791\H,7.0530433723,0.3591469068,2.4 861653811\H,5.7634405207,-1.7119928893,1.9825041232\H,6.8822138874,0.3 81514597,-1.1985439168\O,8.2306321018,-0.3289829666,0.2110220921\O,8.3 985998502,1.6635063859,-0.9130175969\H,8.6354484866,2.2858525403,-0.19 97997152\O,7.2981789167,2.5120595123,1.2575241549\H,6.7921895944,2.818 1966073,2.0275286964\O,5.1029096216,0.8496065306,2.545653553\H,4.33245 12312,0.9218047214,1.9453804472\C,7.2530516641,-2.4109010409,-0.608604 5028\O,8.1180234921,-2.1694112719,-1.6025386798\O,6.4602105751,-3.3242 655405,-0.635009562\H,8.6528165321,-1.3910141964,-1.327811905\\Version =ES64L-G09RevD.01\HF=-2856.9758633\RMSD=6.514e-09\RMSF=3.052e-06\Dipol e=0.5660519,-0.8781008,0.5239774\Quadrupole=-0.8221398,1.8801633,-1.05 80234,29.9938286,27.8642979,-1.6777036\PG=C01 [X(C27H38O24)]\\@ Not by the face shall a man be known, but by the mask. -- Karen Blixen Leave Link 9999 at Sat Mar 29 20:13:13 2014, MaxMem= 1048576000 cpu: 0.3 Job cpu time: 0 days 20 hours 48 minutes 40.6 seconds. File lengths (MBytes): RWF= 436 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 29 20:13:13 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 20:13:13 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) Structure from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9-213031/Gau-37574.chk" ---------------------------------------------------------------------- GalacEster4d_Geom5_AM1_BOMD_S0_MxPts500_StpSz32500_Micro0_Seed1-0 inpu t0492.dat, no previous checkpoint file, 21/03/2014 ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-7.3603448364,0.813270188,0.8406368593 C,0,-5.5494882673,-0.0351591795,-0.497259672 C,0,-6.3660910423,0.3635566092,-1.7278093526 C,0,-7.839644829,0.0048396244,-1.4685061066 C,0,-8.2568981135,0.4918780116,-0.106509252 H,0,-6.0047292019,-0.2162874314,-2.5802956722 H,0,-8.4416682495,0.5050564169,-2.2407398007 H,0,-9.3082200036,0.6161672711,0.1311258328 H,0,-5.708139682,-1.0935967383,-0.2634552193 O,0,-6.0030219259,0.7453889015,0.6588008133 O,0,-4.2162412091,0.2699424977,-0.6879422412 O,0,-6.2073333321,1.7264633321,-2.0647386352 H,0,-6.4373579306,2.2586201438,-1.2854916954 O,0,-7.9402670461,-1.4189953963,-1.5993298815 H,0,-8.7949794923,-1.6962941302,-1.2335016829 C,0,-7.8111282445,1.3597829406,2.1740960273 O,0,-7.0974488004,1.0889683737,3.2817774321 O,0,-8.8029170525,2.0496113274,2.2482314601 C,0,-6.172198556,-0.0118755133,3.3769072725 H,0,-5.1685374839,0.3033432005,3.0877463621 H,0,-6.1883049434,-0.3035076517,4.4288965623 H,0,-6.4963711289,-0.8587895121,2.7645865334 C,0,-2.2453166134,-1.1202247622,-0.7740309033 C,0,-0.8642399949,0.8139773243,-0.960066242 C,0,-1.7245540676,1.6090876891,0.0426113167 C,0,-2.5097620264,0.6598009864,0.9732207773 C,0,-3.2453404823,-0.3999707949,0.1349464124 H,0,-1.5139939187,-1.6469737746,-0.1402563855 H,0,-2.4437586907,2.1973565401,-0.5344604921 H,0,-1.795967621,0.1414821455,1.626728733 H,0,-3.7398026391,-1.1245092773,0.7896142593 H,0,-0.4772657025,1.4673781219,-1.745616555 O,0,-1.5690582227,-0.200150244,-1.6296688577 O,0,0.2324850087,0.2912705803,-0.203680212 O,0,-0.9274065178,2.536718929,0.7546458947 H,0,-0.1950257541,2.0304347821,1.1451556791 O,0,-3.3833113587,1.3521440334,1.838533382 H,0,-4.1724749305,1.6019640185,1.3245707367 C,0,-2.9262358828,-2.190012358,-1.6246707878 O,0,-2.2220037009,-2.4911588107,-2.7186614126 O,0,-3.9573375087,-2.7387616254,-1.2933625587 C,0,-2.7821237569,-3.5270283635,-3.5502568743 H,0,-2.8564377198,-4.4638508022,-2.9924741262 H,0,-3.7757736685,-3.2365135399,-3.8994809305 H,0,-2.092251215,-3.6282120198,-4.3875004227 C,0,2.5990941854,0.5623826648,-0.6266654778 C,0,3.7107459891,-1.1565931222,0.5649028918 C,0,3.006628466,-2.105184919,-0.4422274174 C,0,1.5212190319,-1.7453909028,-0.5542470814 C,0,1.3323695702,-0.24616235,-0.959554961 H,0,3.3421017341,0.3784484979,-1.4108336661 H,0,3.0825846335,-3.1234434429,-0.0380034009 H,0,1.0665186274,-2.3792202386,-1.3246778394 H,0,1.117687036,-0.1672372429,-2.0266277122 H,0,3.6427152725,-1.5539034074,1.580413539 O,0,3.1038365926,0.1322758859,0.6391356084 O,0,5.0547379696,-1.0340197845,0.1645800307 O,0,3.5684264058,-2.0336999024,-1.7376675338 H,0,4.4926758165,-2.3296020442,-1.6564022793 O,0,0.9197305004,-2.0284326825,0.7041237887 H,0,0.4586653224,-1.2145369665,0.9708159718 C,0,2.2847236122,2.0509759033,-0.6415746712 O,0,2.4748320008,2.6593605545,0.5361120606 O,0,1.8878249215,2.5969137931,-1.6487555918 C,0,2.1170795024,4.0632053067,0.5629956324 H,0,2.6786311775,4.6111416916,-0.1965292767 H,0,1.0452838429,4.1672103941,0.3820908966 H,0,2.3797048624,4.4044417322,1.5640223816 C,0,7.4019826556,-1.4348448701,0.581939199 C,0,7.4922172953,0.7809799805,-0.3801457728 C,0,6.5857130236,1.4165633081,0.6944992564 C,0,6.2095358466,0.4004545145,1.7874062103 C,0,6.04550234,-1.0061160748,1.1926030507 H,0,7.968975974,-1.9654336639,1.3555684288 H,0,5.669260301,1.7750224277,0.204583791 H,0,7.0530433723,0.3591469068,2.4861653811 H,0,5.7634405207,-1.7119928893,1.9825041232 H,0,6.8822138874,0.381514597,-1.1985439168 O,0,8.2306321018,-0.3289829666,0.2110220921 O,0,8.3985998502,1.6635063859,-0.9130175969 H,0,8.6354484866,2.2858525403,-0.1997997152 O,0,7.2981789167,2.5120595123,1.2575241549 H,0,6.7921895944,2.8181966073,2.0275286964 O,0,5.1029096216,0.8496065306,2.545653553 H,0,4.3324512312,0.9218047214,1.9453804472 C,0,7.2530516641,-2.4109010409,-0.6086045028 O,0,8.1180234921,-2.1694112719,-1.6025386798 O,0,6.4602105751,-3.3242655405,-0.635009562 H,0,8.6528165321,-1.3910141964,-1.327811905 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 20:13:14 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) 1.3432 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.3711 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.51 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5297 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0955 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4668 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.3809 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5386 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0925 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.4129 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5054 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0995 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.4334 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.085 calculate D2E/DX2 analytically ! ! R15 R(11,27) 1.4383 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.9713 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.9702 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3452 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.2104 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4412 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.091 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.0918 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.0942 calculate D2E/DX2 analytically ! ! R24 R(23,27) 1.5314 calculate D2E/DX2 analytically ! ! R25 R(23,28) 1.1018 calculate D2E/DX2 analytically ! ! R26 R(23,33) 1.4269 calculate D2E/DX2 analytically ! ! R27 R(23,39) 1.527 calculate D2E/DX2 analytically ! ! R28 R(24,25) 1.542 calculate D2E/DX2 analytically ! ! R29 R(24,32) 1.0926 calculate D2E/DX2 analytically ! ! R30 R(24,33) 1.4048 calculate D2E/DX2 analytically ! ! R31 R(24,34) 1.4311 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.5439 calculate D2E/DX2 analytically ! ! R33 R(25,29) 1.0938 calculate D2E/DX2 analytically ! ! R34 R(25,35) 1.4153 calculate D2E/DX2 analytically ! ! R35 R(26,27) 1.5385 calculate D2E/DX2 analytically ! ! R36 R(26,30) 1.0978 calculate D2E/DX2 analytically ! ! R37 R(26,37) 1.4111 calculate D2E/DX2 analytically ! ! R38 R(27,31) 1.0945 calculate D2E/DX2 analytically ! ! R39 R(34,50) 1.4387 calculate D2E/DX2 analytically ! ! R40 R(35,36) 0.9722 calculate D2E/DX2 analytically ! ! R41 R(37,38) 0.9743 calculate D2E/DX2 analytically ! ! R42 R(39,40) 1.3355 calculate D2E/DX2 analytically ! ! R43 R(39,41) 1.2141 calculate D2E/DX2 analytically ! ! R44 R(40,42) 1.4416 calculate D2E/DX2 analytically ! ! R45 R(42,43) 1.0928 calculate D2E/DX2 analytically ! ! R46 R(42,44) 1.0926 calculate D2E/DX2 analytically ! ! R47 R(42,45) 1.0896 calculate D2E/DX2 analytically ! ! R48 R(46,50) 1.5392 calculate D2E/DX2 analytically ! ! R49 R(46,51) 1.0958 calculate D2E/DX2 analytically ! ! R50 R(46,56) 1.429 calculate D2E/DX2 analytically ! ! R51 R(46,62) 1.5215 calculate D2E/DX2 analytically ! ! R52 R(47,48) 1.5524 calculate D2E/DX2 analytically ! ! R53 R(47,55) 1.0926 calculate D2E/DX2 analytically ! ! R54 R(47,56) 1.4265 calculate D2E/DX2 analytically ! ! R55 R(47,57) 1.4077 calculate D2E/DX2 analytically ! ! R56 R(48,49) 1.5325 calculate D2E/DX2 analytically ! ! R57 R(48,52) 1.0982 calculate D2E/DX2 analytically ! ! R58 R(48,58) 1.4138 calculate D2E/DX2 analytically ! ! R59 R(49,50) 1.5645 calculate D2E/DX2 analytically ! ! R60 R(49,53) 1.0964 calculate D2E/DX2 analytically ! ! R61 R(49,60) 1.4232 calculate D2E/DX2 analytically ! ! R62 R(50,54) 1.0913 calculate D2E/DX2 analytically ! ! R63 R(57,73) 1.428 calculate D2E/DX2 analytically ! ! R64 R(58,59) 0.9739 calculate D2E/DX2 analytically ! ! R65 R(60,61) 0.9727 calculate D2E/DX2 analytically ! ! R66 R(62,63) 1.3391 calculate D2E/DX2 analytically ! ! R67 R(62,64) 1.2124 calculate D2E/DX2 analytically ! ! R68 R(63,65) 1.449 calculate D2E/DX2 analytically ! ! R69 R(65,66) 1.092 calculate D2E/DX2 analytically ! ! R70 R(65,67) 1.0919 calculate D2E/DX2 analytically ! ! R71 R(65,68) 1.0897 calculate D2E/DX2 analytically ! ! R72 R(69,73) 1.5481 calculate D2E/DX2 analytically ! ! R73 R(69,74) 1.0961 calculate D2E/DX2 analytically ! ! R74 R(69,79) 1.4308 calculate D2E/DX2 analytically ! ! R75 R(69,86) 1.5467 calculate D2E/DX2 analytically ! ! R76 R(70,71) 1.5429 calculate D2E/DX2 analytically ! ! R77 R(70,78) 1.0961 calculate D2E/DX2 analytically ! ! R78 R(70,79) 1.4583 calculate D2E/DX2 analytically ! ! R79 R(70,80) 1.3727 calculate D2E/DX2 analytically ! ! R80 R(71,72) 1.539 calculate D2E/DX2 analytically ! ! R81 R(71,75) 1.0993 calculate D2E/DX2 analytically ! ! R82 R(71,82) 1.4229 calculate D2E/DX2 analytically ! ! R83 R(72,73) 1.5359 calculate D2E/DX2 analytically ! ! R84 R(72,76) 1.0961 calculate D2E/DX2 analytically ! ! R85 R(72,84) 1.4147 calculate D2E/DX2 analytically ! ! R86 R(73,77) 1.0963 calculate D2E/DX2 analytically ! ! R87 R(80,81) 0.9758 calculate D2E/DX2 analytically ! ! R88 R(82,83) 0.9709 calculate D2E/DX2 analytically ! ! R89 R(84,85) 0.9794 calculate D2E/DX2 analytically ! ! R90 R(86,87) 1.3396 calculate D2E/DX2 analytically ! ! R91 R(86,88) 1.2098 calculate D2E/DX2 analytically ! ! R92 R(87,89) 0.9836 calculate D2E/DX2 analytically ! ! A1 A(5,1,10) 123.7379 calculate D2E/DX2 analytically ! ! A2 A(5,1,16) 120.6671 calculate D2E/DX2 analytically ! ! A3 A(10,1,16) 115.5035 calculate D2E/DX2 analytically ! ! A4 A(3,2,9) 110.2551 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 109.2843 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 110.287 calculate D2E/DX2 analytically ! ! A7 A(9,2,10) 107.5271 calculate D2E/DX2 analytically ! ! A8 A(9,2,11) 112.5042 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 106.8451 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.3557 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 108.2277 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 112.5366 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 108.9384 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 111.8824 calculate D2E/DX2 analytically ! ! A15 A(6,3,12) 106.7821 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.0289 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 107.4544 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 106.4659 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 109.662 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 112.6117 calculate D2E/DX2 analytically ! ! A21 A(7,4,14) 110.4487 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 122.03 calculate D2E/DX2 analytically ! ! A23 A(1,5,8) 117.7047 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 120.2502 calculate D2E/DX2 analytically ! ! A25 A(1,10,2) 115.9102 calculate D2E/DX2 analytically ! ! A26 A(2,11,27) 118.0232 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 108.0948 calculate D2E/DX2 analytically ! ! A28 A(4,14,15) 108.1405 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 119.7302 calculate D2E/DX2 analytically ! ! A30 A(1,16,18) 120.331 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 119.9351 calculate D2E/DX2 analytically ! ! A32 A(16,17,19) 123.2799 calculate D2E/DX2 analytically ! ! A33 A(17,19,20) 110.6353 calculate D2E/DX2 analytically ! ! A34 A(17,19,21) 104.9614 calculate D2E/DX2 analytically ! ! A35 A(17,19,22) 111.3508 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 110.2505 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 110.356 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 109.1528 calculate D2E/DX2 analytically ! ! A39 A(27,23,28) 108.474 calculate D2E/DX2 analytically ! ! A40 A(27,23,33) 111.233 calculate D2E/DX2 analytically ! ! A41 A(27,23,39) 111.6524 calculate D2E/DX2 analytically ! ! A42 A(28,23,33) 109.7932 calculate D2E/DX2 analytically ! ! A43 A(28,23,39) 106.3487 calculate D2E/DX2 analytically ! ! A44 A(33,23,39) 109.2106 calculate D2E/DX2 analytically ! ! A45 A(25,24,32) 110.901 calculate D2E/DX2 analytically ! ! A46 A(25,24,33) 113.719 calculate D2E/DX2 analytically ! ! A47 A(25,24,34) 105.7963 calculate D2E/DX2 analytically ! ! A48 A(32,24,33) 105.4682 calculate D2E/DX2 analytically ! ! A49 A(32,24,34) 109.0867 calculate D2E/DX2 analytically ! ! A50 A(33,24,34) 111.884 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 111.0172 calculate D2E/DX2 analytically ! ! A52 A(24,25,29) 107.525 calculate D2E/DX2 analytically ! ! A53 A(24,25,35) 110.5409 calculate D2E/DX2 analytically ! ! A54 A(26,25,29) 108.3178 calculate D2E/DX2 analytically ! ! A55 A(26,25,35) 112.7188 calculate D2E/DX2 analytically ! ! A56 A(29,25,35) 106.4563 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 109.7718 calculate D2E/DX2 analytically ! ! A58 A(25,26,30) 108.5675 calculate D2E/DX2 analytically ! ! A59 A(25,26,37) 112.5064 calculate D2E/DX2 analytically ! ! A60 A(27,26,30) 108.0588 calculate D2E/DX2 analytically ! ! A61 A(27,26,37) 112.0935 calculate D2E/DX2 analytically ! ! A62 A(30,26,37) 105.6117 calculate D2E/DX2 analytically ! ! A63 A(11,27,23) 108.6808 calculate D2E/DX2 analytically ! ! A64 A(11,27,26) 108.2795 calculate D2E/DX2 analytically ! ! A65 A(11,27,31) 110.2171 calculate D2E/DX2 analytically ! ! A66 A(23,27,26) 109.5838 calculate D2E/DX2 analytically ! ! A67 A(23,27,31) 109.7973 calculate D2E/DX2 analytically ! ! A68 A(26,27,31) 110.2475 calculate D2E/DX2 analytically ! ! A69 A(23,33,24) 114.673 calculate D2E/DX2 analytically ! ! A70 A(24,34,50) 116.3984 calculate D2E/DX2 analytically ! ! A71 A(25,35,36) 106.5626 calculate D2E/DX2 analytically ! ! A72 A(26,37,38) 107.6818 calculate D2E/DX2 analytically ! ! A73 A(23,39,40) 112.2828 calculate D2E/DX2 analytically ! ! A74 A(23,39,41) 122.9115 calculate D2E/DX2 analytically ! ! A75 A(40,39,41) 124.7131 calculate D2E/DX2 analytically ! ! A76 A(39,40,42) 115.4477 calculate D2E/DX2 analytically ! ! A77 A(40,42,43) 110.3627 calculate D2E/DX2 analytically ! ! A78 A(40,42,44) 110.2841 calculate D2E/DX2 analytically ! ! A79 A(40,42,45) 105.3065 calculate D2E/DX2 analytically ! ! A80 A(43,42,44) 109.2227 calculate D2E/DX2 analytically ! ! A81 A(43,42,45) 110.8334 calculate D2E/DX2 analytically ! ! A82 A(44,42,45) 110.7885 calculate D2E/DX2 analytically ! ! A83 A(50,46,51) 108.3651 calculate D2E/DX2 analytically ! ! A84 A(50,46,56) 108.9144 calculate D2E/DX2 analytically ! ! A85 A(50,46,62) 109.9853 calculate D2E/DX2 analytically ! ! A86 A(51,46,56) 110.1126 calculate D2E/DX2 analytically ! ! A87 A(51,46,62) 107.2958 calculate D2E/DX2 analytically ! ! A88 A(56,46,62) 112.0947 calculate D2E/DX2 analytically ! ! A89 A(48,47,55) 110.6432 calculate D2E/DX2 analytically ! ! A90 A(48,47,56) 113.1333 calculate D2E/DX2 analytically ! ! A91 A(48,47,57) 107.5631 calculate D2E/DX2 analytically ! ! A92 A(55,47,56) 104.696 calculate D2E/DX2 analytically ! ! A93 A(55,47,57) 110.82 calculate D2E/DX2 analytically ! ! A94 A(56,47,57) 110.018 calculate D2E/DX2 analytically ! ! A95 A(47,48,49) 110.0965 calculate D2E/DX2 analytically ! ! A96 A(47,48,52) 107.242 calculate D2E/DX2 analytically ! ! A97 A(47,48,58) 112.539 calculate D2E/DX2 analytically ! ! A98 A(49,48,52) 108.1581 calculate D2E/DX2 analytically ! ! A99 A(49,48,58) 107.8371 calculate D2E/DX2 analytically ! ! A100 A(52,48,58) 110.8953 calculate D2E/DX2 analytically ! ! A101 A(48,49,50) 111.1573 calculate D2E/DX2 analytically ! ! A102 A(48,49,53) 108.5197 calculate D2E/DX2 analytically ! ! A103 A(48,49,60) 107.3578 calculate D2E/DX2 analytically ! ! A104 A(50,49,53) 108.777 calculate D2E/DX2 analytically ! ! A105 A(50,49,60) 111.6316 calculate D2E/DX2 analytically ! ! A106 A(53,49,60) 109.3341 calculate D2E/DX2 analytically ! ! A107 A(34,50,46) 108.6207 calculate D2E/DX2 analytically ! ! A108 A(34,50,49) 108.3088 calculate D2E/DX2 analytically ! ! A109 A(34,50,54) 109.6519 calculate D2E/DX2 analytically ! ! A110 A(46,50,49) 110.3661 calculate D2E/DX2 analytically ! ! A111 A(46,50,54) 109.5953 calculate D2E/DX2 analytically ! ! A112 A(49,50,54) 110.2651 calculate D2E/DX2 analytically ! ! A113 A(46,56,47) 112.0933 calculate D2E/DX2 analytically ! ! A114 A(47,57,73) 117.3475 calculate D2E/DX2 analytically ! ! A115 A(48,58,59) 106.5766 calculate D2E/DX2 analytically ! ! A116 A(49,60,61) 106.0427 calculate D2E/DX2 analytically ! ! A117 A(46,62,63) 113.9879 calculate D2E/DX2 analytically ! ! A118 A(46,62,64) 121.086 calculate D2E/DX2 analytically ! ! A119 A(63,62,64) 124.9229 calculate D2E/DX2 analytically ! ! A120 A(62,63,65) 114.9255 calculate D2E/DX2 analytically ! ! A121 A(63,65,66) 110.2599 calculate D2E/DX2 analytically ! ! A122 A(63,65,67) 109.3636 calculate D2E/DX2 analytically ! ! A123 A(63,65,68) 105.1254 calculate D2E/DX2 analytically ! ! A124 A(66,65,67) 109.9828 calculate D2E/DX2 analytically ! ! A125 A(66,65,68) 110.9695 calculate D2E/DX2 analytically ! ! A126 A(67,65,68) 111.0344 calculate D2E/DX2 analytically ! ! A127 A(73,69,74) 107.9919 calculate D2E/DX2 analytically ! ! A128 A(73,69,79) 113.3077 calculate D2E/DX2 analytically ! ! A129 A(73,69,86) 113.2043 calculate D2E/DX2 analytically ! ! A130 A(74,69,79) 104.9227 calculate D2E/DX2 analytically ! ! A131 A(74,69,86) 106.7145 calculate D2E/DX2 analytically ! ! A132 A(79,69,86) 110.1188 calculate D2E/DX2 analytically ! ! A133 A(71,70,78) 110.0716 calculate D2E/DX2 analytically ! ! A134 A(71,70,79) 109.1885 calculate D2E/DX2 analytically ! ! A135 A(71,70,80) 113.1709 calculate D2E/DX2 analytically ! ! A136 A(78,70,79) 107.8829 calculate D2E/DX2 analytically ! ! A137 A(78,70,80) 108.1753 calculate D2E/DX2 analytically ! ! A138 A(79,70,80) 108.2014 calculate D2E/DX2 analytically ! ! A139 A(70,71,72) 111.4848 calculate D2E/DX2 analytically ! ! A140 A(70,71,75) 108.2843 calculate D2E/DX2 analytically ! ! A141 A(70,71,82) 107.3713 calculate D2E/DX2 analytically ! ! A142 A(72,71,75) 109.1483 calculate D2E/DX2 analytically ! ! A143 A(72,71,82) 110.47 calculate D2E/DX2 analytically ! ! A144 A(75,71,82) 110.0431 calculate D2E/DX2 analytically ! ! A145 A(71,72,73) 110.8382 calculate D2E/DX2 analytically ! ! A146 A(71,72,76) 106.8276 calculate D2E/DX2 analytically ! ! A147 A(71,72,84) 111.2363 calculate D2E/DX2 analytically ! ! A148 A(73,72,76) 107.1301 calculate D2E/DX2 analytically ! ! A149 A(73,72,84) 114.5051 calculate D2E/DX2 analytically ! ! A150 A(76,72,84) 105.7984 calculate D2E/DX2 analytically ! ! A151 A(57,73,69) 108.5744 calculate D2E/DX2 analytically ! ! A152 A(57,73,72) 111.7633 calculate D2E/DX2 analytically ! ! A153 A(57,73,77) 109.1246 calculate D2E/DX2 analytically ! ! A154 A(69,73,72) 108.2269 calculate D2E/DX2 analytically ! ! A155 A(69,73,77) 109.3505 calculate D2E/DX2 analytically ! ! A156 A(72,73,77) 109.7615 calculate D2E/DX2 analytically ! ! A157 A(69,79,70) 113.5848 calculate D2E/DX2 analytically ! ! A158 A(70,80,81) 106.6536 calculate D2E/DX2 analytically ! ! A159 A(71,82,83) 107.1946 calculate D2E/DX2 analytically ! ! A160 A(72,84,85) 108.076 calculate D2E/DX2 analytically ! ! A161 A(69,86,87) 113.2781 calculate D2E/DX2 analytically ! ! A162 A(69,86,88) 123.8039 calculate D2E/DX2 analytically ! ! A163 A(87,86,88) 122.8946 calculate D2E/DX2 analytically ! ! A164 A(86,87,89) 106.6497 calculate D2E/DX2 analytically ! ! D1 D(10,1,5,4) 0.7636 calculate D2E/DX2 analytically ! ! D2 D(10,1,5,8) -177.8276 calculate D2E/DX2 analytically ! ! D3 D(16,1,5,4) 177.1262 calculate D2E/DX2 analytically ! ! D4 D(16,1,5,8) -1.465 calculate D2E/DX2 analytically ! ! D5 D(5,1,10,2) -15.8948 calculate D2E/DX2 analytically ! ! D6 D(16,1,10,2) 167.5714 calculate D2E/DX2 analytically ! ! D7 D(5,1,16,17) 148.0289 calculate D2E/DX2 analytically ! ! D8 D(5,1,16,18) -32.6714 calculate D2E/DX2 analytically ! ! D9 D(10,1,16,17) -35.3221 calculate D2E/DX2 analytically ! ! D10 D(10,1,16,18) 143.9776 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 55.1396 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,6) -62.8481 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,12) 179.3916 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) -62.8431 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,6) 179.1692 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,12) 61.4088 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) 179.9856 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,6) 61.9979 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,12) -55.7625 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,1) 47.0042 calculate D2E/DX2 analytically ! ! D21 D(9,2,10,1) -72.6746 calculate D2E/DX2 analytically ! ! D22 D(11,2,10,1) 166.3277 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,27) -160.2125 calculate D2E/DX2 analytically ! ! D24 D(9,2,11,27) -36.6624 calculate D2E/DX2 analytically ! ! D25 D(10,2,11,27) 81.1148 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 47.4199 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 166.7629 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,14) -74.889 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,5) 164.9536 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,7) -75.7033 calculate D2E/DX2 analytically ! ! D31 D(6,3,4,14) 42.6448 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) -77.2215 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,7) 42.1216 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,14) 160.4697 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,13) -55.6642 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 66.6181 calculate D2E/DX2 analytically ! ! D37 D(6,3,12,13) -174.2754 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) -17.921 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,8) 160.6351 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,1) -135.9083 calculate D2E/DX2 analytically ! ! D41 D(7,4,5,8) 42.6478 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,1) 100.6759 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,8) -80.768 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,15) 166.3741 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,15) 45.7114 calculate D2E/DX2 analytically ! ! D46 D(7,4,14,15) -77.2655 calculate D2E/DX2 analytically ! ! D47 D(2,11,27,23) 123.2115 calculate D2E/DX2 analytically ! ! D48 D(2,11,27,26) -117.821 calculate D2E/DX2 analytically ! ! D49 D(2,11,27,31) 2.8458 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,19) -20.0492 calculate D2E/DX2 analytically ! ! D51 D(18,16,17,19) 160.6482 calculate D2E/DX2 analytically ! ! D52 D(16,17,19,20) 91.3378 calculate D2E/DX2 analytically ! ! D53 D(16,17,19,21) -149.7503 calculate D2E/DX2 analytically ! ! D54 D(16,17,19,22) -31.7754 calculate D2E/DX2 analytically ! ! D55 D(28,23,27,11) -178.9969 calculate D2E/DX2 analytically ! ! D56 D(28,23,27,26) 62.8576 calculate D2E/DX2 analytically ! ! D57 D(28,23,27,31) -58.3717 calculate D2E/DX2 analytically ! ! D58 D(33,23,27,11) 60.1504 calculate D2E/DX2 analytically ! ! D59 D(33,23,27,26) -57.9951 calculate D2E/DX2 analytically ! ! D60 D(33,23,27,31) -179.2244 calculate D2E/DX2 analytically ! ! D61 D(39,23,27,11) -62.1289 calculate D2E/DX2 analytically ! ! D62 D(39,23,27,26) 179.7256 calculate D2E/DX2 analytically ! ! D63 D(39,23,27,31) 58.4963 calculate D2E/DX2 analytically ! ! D64 D(27,23,33,24) 58.2273 calculate D2E/DX2 analytically ! ! D65 D(28,23,33,24) -61.8473 calculate D2E/DX2 analytically ! ! D66 D(39,23,33,24) -178.0915 calculate D2E/DX2 analytically ! ! D67 D(27,23,39,40) 157.8868 calculate D2E/DX2 analytically ! ! D68 D(27,23,39,41) -25.4646 calculate D2E/DX2 analytically ! ! D69 D(28,23,39,40) -83.9652 calculate D2E/DX2 analytically ! ! D70 D(28,23,39,41) 92.6833 calculate D2E/DX2 analytically ! ! D71 D(33,23,39,40) 34.4539 calculate D2E/DX2 analytically ! ! D72 D(33,23,39,41) -148.8975 calculate D2E/DX2 analytically ! ! D73 D(32,24,25,26) 168.0772 calculate D2E/DX2 analytically ! ! D74 D(32,24,25,29) 49.757 calculate D2E/DX2 analytically ! ! D75 D(32,24,25,35) -66.0642 calculate D2E/DX2 analytically ! ! D76 D(33,24,25,26) 49.417 calculate D2E/DX2 analytically ! ! D77 D(33,24,25,29) -68.9033 calculate D2E/DX2 analytically ! ! D78 D(33,24,25,35) 175.2755 calculate D2E/DX2 analytically ! ! D79 D(34,24,25,26) -73.7713 calculate D2E/DX2 analytically ! ! D80 D(34,24,25,29) 167.9084 calculate D2E/DX2 analytically ! ! D81 D(34,24,25,35) 52.0872 calculate D2E/DX2 analytically ! ! D82 D(25,24,33,23) -53.9344 calculate D2E/DX2 analytically ! ! D83 D(32,24,33,23) -175.6632 calculate D2E/DX2 analytically ! ! D84 D(34,24,33,23) 65.861 calculate D2E/DX2 analytically ! ! D85 D(25,24,34,50) -166.9813 calculate D2E/DX2 analytically ! ! D86 D(32,24,34,50) -47.6267 calculate D2E/DX2 analytically ! ! D87 D(33,24,34,50) 68.6765 calculate D2E/DX2 analytically ! ! D88 D(24,25,26,27) -50.0496 calculate D2E/DX2 analytically ! ! D89 D(24,25,26,30) 67.8709 calculate D2E/DX2 analytically ! ! D90 D(24,25,26,37) -175.6111 calculate D2E/DX2 analytically ! ! D91 D(29,25,26,27) 67.79 calculate D2E/DX2 analytically ! ! D92 D(29,25,26,30) -174.2894 calculate D2E/DX2 analytically ! ! D93 D(29,25,26,37) -57.7714 calculate D2E/DX2 analytically ! ! D94 D(35,25,26,27) -174.686 calculate D2E/DX2 analytically ! ! D95 D(35,25,26,30) -56.7655 calculate D2E/DX2 analytically ! ! D96 D(35,25,26,37) 59.7526 calculate D2E/DX2 analytically ! ! D97 D(24,25,35,36) -53.9943 calculate D2E/DX2 analytically ! ! D98 D(26,25,35,36) 70.9025 calculate D2E/DX2 analytically ! ! D99 D(29,25,35,36) -170.4805 calculate D2E/DX2 analytically ! ! D100 D(25,26,27,11) -63.8344 calculate D2E/DX2 analytically ! ! D101 D(25,26,27,23) 54.5605 calculate D2E/DX2 analytically ! ! D102 D(25,26,27,31) 175.5178 calculate D2E/DX2 analytically ! ! D103 D(30,26,27,11) 177.9295 calculate D2E/DX2 analytically ! ! D104 D(30,26,27,23) -63.6756 calculate D2E/DX2 analytically ! ! D105 D(30,26,27,31) 57.2816 calculate D2E/DX2 analytically ! ! D106 D(37,26,27,11) 61.9629 calculate D2E/DX2 analytically ! ! D107 D(37,26,27,23) -179.6422 calculate D2E/DX2 analytically ! ! D108 D(37,26,27,31) -58.6849 calculate D2E/DX2 analytically ! ! D109 D(25,26,37,38) 78.2036 calculate D2E/DX2 analytically ! ! D110 D(27,26,37,38) -46.0858 calculate D2E/DX2 analytically ! ! D111 D(30,26,37,38) -163.5246 calculate D2E/DX2 analytically ! ! D112 D(24,34,50,46) 118.9713 calculate D2E/DX2 analytically ! ! D113 D(24,34,50,49) -121.1403 calculate D2E/DX2 analytically ! ! D114 D(24,34,50,54) -0.7718 calculate D2E/DX2 analytically ! ! D115 D(23,39,40,42) 178.0613 calculate D2E/DX2 analytically ! ! D116 D(41,39,40,42) 1.4842 calculate D2E/DX2 analytically ! ! D117 D(39,40,42,43) -61.0182 calculate D2E/DX2 analytically ! ! D118 D(39,40,42,44) 59.7511 calculate D2E/DX2 analytically ! ! D119 D(39,40,42,45) 179.3191 calculate D2E/DX2 analytically ! ! D120 D(51,46,50,34) -162.2166 calculate D2E/DX2 analytically ! ! D121 D(51,46,50,49) 79.1845 calculate D2E/DX2 analytically ! ! D122 D(51,46,50,54) -42.4383 calculate D2E/DX2 analytically ! ! D123 D(56,46,50,34) 77.9979 calculate D2E/DX2 analytically ! ! D124 D(56,46,50,49) -40.601 calculate D2E/DX2 analytically ! ! D125 D(56,46,50,54) -162.2238 calculate D2E/DX2 analytically ! ! D126 D(62,46,50,34) -45.2117 calculate D2E/DX2 analytically ! ! D127 D(62,46,50,49) -163.8106 calculate D2E/DX2 analytically ! ! D128 D(62,46,50,54) 74.5666 calculate D2E/DX2 analytically ! ! D129 D(50,46,56,47) 72.9059 calculate D2E/DX2 analytically ! ! D130 D(51,46,56,47) -45.7902 calculate D2E/DX2 analytically ! ! D131 D(62,46,56,47) -165.1547 calculate D2E/DX2 analytically ! ! D132 D(50,46,62,63) 118.2762 calculate D2E/DX2 analytically ! ! D133 D(50,46,62,64) -61.0963 calculate D2E/DX2 analytically ! ! D134 D(51,46,62,63) -124.0536 calculate D2E/DX2 analytically ! ! D135 D(51,46,62,64) 56.5739 calculate D2E/DX2 analytically ! ! D136 D(56,46,62,63) -3.0493 calculate D2E/DX2 analytically ! ! D137 D(56,46,62,64) 177.5782 calculate D2E/DX2 analytically ! ! D138 D(55,47,48,49) 88.1629 calculate D2E/DX2 analytically ! ! D139 D(55,47,48,52) -29.2895 calculate D2E/DX2 analytically ! ! D140 D(55,47,48,58) -151.5065 calculate D2E/DX2 analytically ! ! D141 D(56,47,48,49) -28.9504 calculate D2E/DX2 analytically ! ! D142 D(56,47,48,52) -146.4028 calculate D2E/DX2 analytically ! ! D143 D(56,47,48,58) 91.3802 calculate D2E/DX2 analytically ! ! D144 D(57,47,48,49) -150.6636 calculate D2E/DX2 analytically ! ! D145 D(57,47,48,52) 91.884 calculate D2E/DX2 analytically ! ! D146 D(57,47,48,58) -30.333 calculate D2E/DX2 analytically ! ! D147 D(48,47,56,46) -34.9115 calculate D2E/DX2 analytically ! ! D148 D(55,47,56,46) -155.468 calculate D2E/DX2 analytically ! ! D149 D(57,47,56,46) 85.4124 calculate D2E/DX2 analytically ! ! D150 D(48,47,57,73) -140.6717 calculate D2E/DX2 analytically ! ! D151 D(55,47,57,73) -19.609 calculate D2E/DX2 analytically ! ! D152 D(56,47,57,73) 95.694 calculate D2E/DX2 analytically ! ! D153 D(47,48,49,50) 56.2358 calculate D2E/DX2 analytically ! ! D154 D(47,48,49,53) 175.8161 calculate D2E/DX2 analytically ! ! D155 D(47,48,49,60) -66.1157 calculate D2E/DX2 analytically ! ! D156 D(52,48,49,50) 173.1186 calculate D2E/DX2 analytically ! ! D157 D(52,48,49,53) -67.3011 calculate D2E/DX2 analytically ! ! D158 D(52,48,49,60) 50.767 calculate D2E/DX2 analytically ! ! D159 D(58,48,49,50) -66.8918 calculate D2E/DX2 analytically ! ! D160 D(58,48,49,53) 52.6884 calculate D2E/DX2 analytically ! ! D161 D(58,48,49,60) 170.7566 calculate D2E/DX2 analytically ! ! D162 D(47,48,58,59) 62.5336 calculate D2E/DX2 analytically ! ! D163 D(49,48,58,59) -175.8422 calculate D2E/DX2 analytically ! ! D164 D(52,48,58,59) -57.5955 calculate D2E/DX2 analytically ! ! D165 D(48,49,50,34) -139.868 calculate D2E/DX2 analytically ! ! D166 D(48,49,50,46) -21.0789 calculate D2E/DX2 analytically ! ! D167 D(48,49,50,54) 100.1465 calculate D2E/DX2 analytically ! ! D168 D(53,49,50,34) 100.7052 calculate D2E/DX2 analytically ! ! D169 D(53,49,50,46) -140.5057 calculate D2E/DX2 analytically ! ! D170 D(53,49,50,54) -19.2804 calculate D2E/DX2 analytically ! ! D171 D(60,49,50,34) -20.0257 calculate D2E/DX2 analytically ! ! D172 D(60,49,50,46) 98.7635 calculate D2E/DX2 analytically ! ! D173 D(60,49,50,54) -140.0112 calculate D2E/DX2 analytically ! ! D174 D(48,49,60,61) 127.108 calculate D2E/DX2 analytically ! ! D175 D(50,49,60,61) 5.0515 calculate D2E/DX2 analytically ! ! D176 D(53,49,60,61) -115.3535 calculate D2E/DX2 analytically ! ! D177 D(47,57,73,69) 157.571 calculate D2E/DX2 analytically ! ! D178 D(47,57,73,72) -83.1245 calculate D2E/DX2 analytically ! ! D179 D(47,57,73,77) 38.4602 calculate D2E/DX2 analytically ! ! D180 D(46,62,63,65) -177.0143 calculate D2E/DX2 analytically ! ! D181 D(64,62,63,65) 2.3302 calculate D2E/DX2 analytically ! ! D182 D(62,63,65,66) -57.536 calculate D2E/DX2 analytically ! ! D183 D(62,63,65,67) 63.5176 calculate D2E/DX2 analytically ! ! D184 D(62,63,65,68) -177.2012 calculate D2E/DX2 analytically ! ! D185 D(74,69,73,57) -147.3532 calculate D2E/DX2 analytically ! ! D186 D(74,69,73,72) 91.1487 calculate D2E/DX2 analytically ! ! D187 D(74,69,73,77) -28.3844 calculate D2E/DX2 analytically ! ! D188 D(79,69,73,57) 96.8786 calculate D2E/DX2 analytically ! ! D189 D(79,69,73,72) -24.6195 calculate D2E/DX2 analytically ! ! D190 D(79,69,73,77) -144.1526 calculate D2E/DX2 analytically ! ! D191 D(86,69,73,57) -29.4339 calculate D2E/DX2 analytically ! ! D192 D(86,69,73,72) -150.932 calculate D2E/DX2 analytically ! ! D193 D(86,69,73,77) 89.535 calculate D2E/DX2 analytically ! ! D194 D(73,69,79,70) -39.1369 calculate D2E/DX2 analytically ! ! D195 D(74,69,79,70) -156.7104 calculate D2E/DX2 analytically ! ! D196 D(86,69,79,70) 88.7949 calculate D2E/DX2 analytically ! ! D197 D(73,69,86,87) 140.6436 calculate D2E/DX2 analytically ! ! D198 D(73,69,86,88) -41.0734 calculate D2E/DX2 analytically ! ! D199 D(74,69,86,87) -100.6955 calculate D2E/DX2 analytically ! ! D200 D(74,69,86,88) 77.5876 calculate D2E/DX2 analytically ! ! D201 D(79,69,86,87) 12.6548 calculate D2E/DX2 analytically ! ! D202 D(79,69,86,88) -169.0621 calculate D2E/DX2 analytically ! ! D203 D(78,70,71,72) 91.8279 calculate D2E/DX2 analytically ! ! D204 D(78,70,71,75) -28.2584 calculate D2E/DX2 analytically ! ! D205 D(78,70,71,82) -147.046 calculate D2E/DX2 analytically ! ! D206 D(79,70,71,72) -26.4221 calculate D2E/DX2 analytically ! ! D207 D(79,70,71,75) -146.5085 calculate D2E/DX2 analytically ! ! D208 D(79,70,71,82) 94.704 calculate D2E/DX2 analytically ! ! D209 D(80,70,71,72) -146.9994 calculate D2E/DX2 analytically ! ! D210 D(80,70,71,75) 92.9142 calculate D2E/DX2 analytically ! ! D211 D(80,70,71,82) -25.8733 calculate D2E/DX2 analytically ! ! D212 D(71,70,79,69) 67.3052 calculate D2E/DX2 analytically ! ! D213 D(78,70,79,69) -52.3066 calculate D2E/DX2 analytically ! ! D214 D(80,70,79,69) -169.122 calculate D2E/DX2 analytically ! ! D215 D(71,70,80,81) 32.602 calculate D2E/DX2 analytically ! ! D216 D(78,70,80,81) 154.8392 calculate D2E/DX2 analytically ! ! D217 D(79,70,80,81) -88.5344 calculate D2E/DX2 analytically ! ! D218 D(70,71,72,73) -34.7544 calculate D2E/DX2 analytically ! ! D219 D(70,71,72,76) 81.6289 calculate D2E/DX2 analytically ! ! D220 D(70,71,72,84) -163.3669 calculate D2E/DX2 analytically ! ! D221 D(75,71,72,73) 84.8215 calculate D2E/DX2 analytically ! ! D222 D(75,71,72,76) -158.7952 calculate D2E/DX2 analytically ! ! D223 D(75,71,72,84) -43.791 calculate D2E/DX2 analytically ! ! D224 D(82,71,72,73) -154.0563 calculate D2E/DX2 analytically ! ! D225 D(82,71,72,76) -37.673 calculate D2E/DX2 analytically ! ! D226 D(82,71,72,84) 77.3312 calculate D2E/DX2 analytically ! ! D227 D(70,71,82,83) -170.8783 calculate D2E/DX2 analytically ! ! D228 D(72,71,82,83) -49.1159 calculate D2E/DX2 analytically ! ! D229 D(75,71,82,83) 71.4732 calculate D2E/DX2 analytically ! ! D230 D(71,72,73,57) -57.9466 calculate D2E/DX2 analytically ! ! D231 D(71,72,73,69) 61.563 calculate D2E/DX2 analytically ! ! D232 D(71,72,73,77) -179.163 calculate D2E/DX2 analytically ! ! D233 D(76,72,73,57) -174.1429 calculate D2E/DX2 analytically ! ! D234 D(76,72,73,69) -54.6333 calculate D2E/DX2 analytically ! ! D235 D(76,72,73,77) 64.6406 calculate D2E/DX2 analytically ! ! D236 D(84,72,73,57) 68.883 calculate D2E/DX2 analytically ! ! D237 D(84,72,73,69) -171.6074 calculate D2E/DX2 analytically ! ! D238 D(84,72,73,77) -52.3335 calculate D2E/DX2 analytically ! ! D239 D(71,72,84,85) 62.8723 calculate D2E/DX2 analytically ! ! D240 D(73,72,84,85) -63.7521 calculate D2E/DX2 analytically ! ! D241 D(76,72,84,85) 178.5131 calculate D2E/DX2 analytically ! ! D242 D(69,86,87,89) -0.7083 calculate D2E/DX2 analytically ! ! D243 D(88,86,87,89) -179.0092 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 20:13:14 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 -7.360345 0.813270 0.840637 2 6 0 -5.549488 -0.035159 -0.497260 3 6 0 -6.366091 0.363557 -1.727809 4 6 0 -7.839645 0.004840 -1.468506 5 6 0 -8.256898 0.491878 -0.106509 6 1 0 -6.004729 -0.216287 -2.580296 7 1 0 -8.441668 0.505056 -2.240740 8 1 0 -9.308220 0.616167 0.131126 9 1 0 -5.708140 -1.093597 -0.263455 10 8 0 -6.003022 0.745389 0.658801 11 8 0 -4.216241 0.269942 -0.687942 12 8 0 -6.207333 1.726463 -2.064739 13 1 0 -6.437358 2.258620 -1.285492 14 8 0 -7.940267 -1.418995 -1.599330 15 1 0 -8.794979 -1.696294 -1.233502 16 6 0 -7.811128 1.359783 2.174096 17 8 0 -7.097449 1.088968 3.281777 18 8 0 -8.802917 2.049611 2.248231 19 6 0 -6.172199 -0.011876 3.376907 20 1 0 -5.168537 0.303343 3.087746 21 1 0 -6.188305 -0.303508 4.428897 22 1 0 -6.496371 -0.858790 2.764587 23 6 0 -2.245317 -1.120225 -0.774031 24 6 0 -0.864240 0.813977 -0.960066 25 6 0 -1.724554 1.609088 0.042611 26 6 0 -2.509762 0.659801 0.973221 27 6 0 -3.245340 -0.399971 0.134946 28 1 0 -1.513994 -1.646974 -0.140256 29 1 0 -2.443759 2.197357 -0.534460 30 1 0 -1.795968 0.141482 1.626729 31 1 0 -3.739803 -1.124509 0.789614 32 1 0 -0.477266 1.467378 -1.745617 33 8 0 -1.569058 -0.200150 -1.629669 34 8 0 0.232485 0.291271 -0.203680 35 8 0 -0.927407 2.536719 0.754646 36 1 0 -0.195026 2.030435 1.145156 37 8 0 -3.383311 1.352144 1.838533 38 1 0 -4.172475 1.601964 1.324571 39 6 0 -2.926236 -2.190012 -1.624671 40 8 0 -2.222004 -2.491159 -2.718661 41 8 0 -3.957338 -2.738762 -1.293363 42 6 0 -2.782124 -3.527028 -3.550257 43 1 0 -2.856438 -4.463851 -2.992474 44 1 0 -3.775774 -3.236514 -3.899481 45 1 0 -2.092251 -3.628212 -4.387500 46 6 0 2.599094 0.562383 -0.626665 47 6 0 3.710746 -1.156593 0.564903 48 6 0 3.006628 -2.105185 -0.442227 49 6 0 1.521219 -1.745391 -0.554247 50 6 0 1.332370 -0.246162 -0.959555 51 1 0 3.342102 0.378448 -1.410834 52 1 0 3.082585 -3.123443 -0.038003 53 1 0 1.066519 -2.379220 -1.324678 54 1 0 1.117687 -0.167237 -2.026628 55 1 0 3.642715 -1.553903 1.580414 56 8 0 3.103837 0.132276 0.639136 57 8 0 5.054738 -1.034020 0.164580 58 8 0 3.568426 -2.033700 -1.737668 59 1 0 4.492676 -2.329602 -1.656402 60 8 0 0.919731 -2.028433 0.704124 61 1 0 0.458665 -1.214537 0.970816 62 6 0 2.284724 2.050976 -0.641575 63 8 0 2.474832 2.659361 0.536112 64 8 0 1.887825 2.596914 -1.648756 65 6 0 2.117080 4.063205 0.562996 66 1 0 2.678631 4.611142 -0.196529 67 1 0 1.045284 4.167210 0.382091 68 1 0 2.379705 4.404442 1.564022 69 6 0 7.401983 -1.434845 0.581939 70 6 0 7.492217 0.780980 -0.380146 71 6 0 6.585713 1.416563 0.694499 72 6 0 6.209536 0.400455 1.787406 73 6 0 6.045502 -1.006116 1.192603 74 1 0 7.968976 -1.965434 1.355568 75 1 0 5.669260 1.775022 0.204584 76 1 0 7.053043 0.359147 2.486165 77 1 0 5.763441 -1.711993 1.982504 78 1 0 6.882214 0.381515 -1.198544 79 8 0 8.230632 -0.328983 0.211022 80 8 0 8.398600 1.663506 -0.913018 81 1 0 8.635448 2.285853 -0.199800 82 8 0 7.298179 2.512060 1.257524 83 1 0 6.792190 2.818197 2.027529 84 8 0 5.102910 0.849607 2.545654 85 1 0 4.332451 0.921805 1.945380 86 6 0 7.253052 -2.410901 -0.608605 87 8 0 8.118023 -2.169411 -1.602539 88 8 0 6.460211 -3.324266 -0.635010 89 1 0 8.652817 -1.391014 -1.327812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1287565 0.0229197 0.0212434 Leave Link 202 at Sat Mar 29 20:13:14 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 7753.9667478676 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 20:13:14 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 712 712 712 712 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 20:13:16 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 20:13:16 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_Geom9-213031/Gau-37574.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 20:13:19 2014, MaxMem= 1048576000 cpu: 18.1 (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. 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= -2856.97586330613 DIIS: error= 6.69D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97586330613 IErMin= 1 ErrMin= 6.69D-08 ErrMax= 6.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-12 BMatP= 5.85D-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=7.44D-09 MaxDP=1.26D-06 OVMax= 1.76D-06 Cycle 2 Pass 1 IDiag 1: RMSU= 7.44D-09 CP: 1.00D+00 E= -2856.97586330616 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97586330616 IErMin= 1 ErrMin= 6.69D-08 ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-11 BMatP= 5.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.677D+00 0.323D+00 Coeff: 0.677D+00 0.323D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.14D-09 MaxDP=8.90D-07 DE=-3.82D-11 OVMax= 1.31D-06 SCF Done: E(RB3LYP) = -2856.97586331 A.U. after 2 cycles NFock= 2 Conv=0.51D-08 -V/T= 2.0086 KE= 2.832509462246D+03 PE=-2.219945358366D+04 EE= 8.756001510242D+03 Leave Link 502 at Sat Mar 29 20:14:01 2014, MaxMem= 1048576000 cpu: 337.5 (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 20:14:01 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 20:14:04 2014, MaxMem= 1048576000 cpu: 24.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 29 20:14:04 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 20:29:08 2014, MaxMem= 1048576000 cpu: 7209.9 (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= 2.43D+02 4.28D+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= 6.65D+01 1.44D+00. 267 vectors produced by pass 2 Test12= 1.26D-13 1.00D-09 XBig12= 5.22D-01 5.90D-02. 267 vectors produced by pass 3 Test12= 1.26D-13 1.00D-09 XBig12= 2.29D-03 3.70D-03. 267 vectors produced by pass 4 Test12= 1.26D-13 1.00D-09 XBig12= 4.64D-06 1.36D-04. 234 vectors produced by pass 5 Test12= 1.26D-13 1.00D-09 XBig12= 5.14D-09 4.37D-06. 14 vectors produced by pass 6 Test12= 1.26D-13 1.00D-09 XBig12= 4.50D-12 1.04D-07. 3 vectors produced by pass 7 Test12= 1.26D-13 1.00D-09 XBig12= 4.04D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.38D-14 Solved reduced A of dimension 1589 with 270 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 349.47 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 21:56:17 2014, MaxMem= 1048576000 cpu: 41725.2 (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 -- -19.21840 -19.21284 -19.21063 -19.20500 -19.19915 Alpha occ. eigenvalues -- -19.19596 -19.19419 -19.19142 -19.19071 -19.18973 Alpha occ. eigenvalues -- -19.18680 -19.17865 -19.17266 -19.16335 -19.16234 Alpha occ. eigenvalues -- -19.16187 -19.16089 -19.16022 -19.15939 -19.15776 Alpha occ. eigenvalues -- -19.15767 -19.15667 -19.14970 -19.14021 -10.33816 Alpha occ. eigenvalues -- -10.33678 -10.33507 -10.32925 -10.31186 -10.31120 Alpha occ. eigenvalues -- -10.30945 -10.30861 -10.28244 -10.27896 -10.27710 Alpha occ. eigenvalues -- -10.27553 -10.27414 -10.27368 -10.26960 -10.26197 Alpha occ. eigenvalues -- -10.26141 -10.25903 -10.25820 -10.25727 -10.25548 Alpha occ. eigenvalues -- -10.25367 -10.25331 -10.25227 -10.25184 -10.24582 Alpha occ. eigenvalues -- -10.20934 -1.12859 -1.12653 -1.12113 -1.11850 Alpha occ. eigenvalues -- -1.10903 -1.10438 -1.10061 -1.09323 -1.06377 Alpha occ. eigenvalues -- -1.05570 -1.05378 -1.04742 -1.04279 -1.04052 Alpha occ. eigenvalues -- -1.03924 -1.03672 -1.03512 -1.03387 -1.03020 Alpha occ. eigenvalues -- -1.02906 -1.02683 -1.02598 -1.02271 -1.02239 Alpha occ. eigenvalues -- -0.82707 -0.82352 -0.81200 -0.81051 -0.78653 Alpha occ. eigenvalues -- -0.78340 -0.78035 -0.77479 -0.74600 -0.73798 Alpha occ. eigenvalues -- -0.73317 -0.69701 -0.69155 -0.69114 -0.68885 Alpha occ. eigenvalues -- -0.67574 -0.66746 -0.65992 -0.65220 -0.62628 Alpha occ. eigenvalues -- -0.61507 -0.61258 -0.60350 -0.59992 -0.59120 Alpha occ. eigenvalues -- -0.57934 -0.57738 -0.57479 -0.56764 -0.56598 Alpha occ. eigenvalues -- -0.55776 -0.55476 -0.55393 -0.54897 -0.54646 Alpha occ. eigenvalues -- -0.53846 -0.53508 -0.53223 -0.52759 -0.52370 Alpha occ. eigenvalues -- -0.52001 -0.51538 -0.51178 -0.50897 -0.50603 Alpha occ. eigenvalues -- -0.50003 -0.49735 -0.49589 -0.48949 -0.48727 Alpha occ. eigenvalues -- -0.48649 -0.48299 -0.48022 -0.47813 -0.47385 Alpha occ. eigenvalues -- -0.46795 -0.46662 -0.46231 -0.46082 -0.45720 Alpha occ. eigenvalues -- -0.45456 -0.45387 -0.45141 -0.44099 -0.43893 Alpha occ. eigenvalues -- -0.43600 -0.43086 -0.42960 -0.42757 -0.42491 Alpha occ. eigenvalues -- -0.42198 -0.41902 -0.41577 -0.41366 -0.40975 Alpha occ. eigenvalues -- -0.40233 -0.40030 -0.39825 -0.39426 -0.39216 Alpha occ. eigenvalues -- -0.38625 -0.38555 -0.38189 -0.37823 -0.37474 Alpha occ. eigenvalues -- -0.37384 -0.37168 -0.36233 -0.36101 -0.35862 Alpha occ. eigenvalues -- -0.35778 -0.35673 -0.35331 -0.34479 -0.34438 Alpha occ. eigenvalues -- -0.34202 -0.33534 -0.33294 -0.33164 -0.32832 Alpha occ. eigenvalues -- -0.32414 -0.32347 -0.31947 -0.31849 -0.31731 Alpha occ. eigenvalues -- -0.31589 -0.30357 -0.30096 -0.29988 -0.29589 Alpha occ. eigenvalues -- -0.29447 -0.29360 -0.28835 -0.28672 -0.28321 Alpha occ. eigenvalues -- -0.27773 -0.27362 -0.27253 -0.26813 -0.26382 Alpha occ. eigenvalues -- -0.25589 Alpha virt. eigenvalues -- -0.05059 -0.01359 -0.01137 -0.01019 0.03647 Alpha virt. eigenvalues -- 0.03961 0.04629 0.05043 0.06059 0.06561 Alpha virt. eigenvalues -- 0.06800 0.07167 0.07611 0.07764 0.08990 Alpha virt. eigenvalues -- 0.09027 0.09492 0.09780 0.09911 0.10300 Alpha virt. eigenvalues -- 0.10455 0.10904 0.10982 0.11400 0.11544 Alpha virt. eigenvalues -- 0.11722 0.11992 0.12174 0.12515 0.12889 Alpha virt. eigenvalues -- 0.13207 0.13274 0.13572 0.13817 0.14036 Alpha virt. eigenvalues -- 0.14300 0.14432 0.14515 0.14624 0.14874 Alpha virt. eigenvalues -- 0.15113 0.15147 0.15346 0.15863 0.16145 Alpha virt. eigenvalues -- 0.16391 0.16925 0.17169 0.17306 0.17497 Alpha virt. eigenvalues -- 0.17823 0.18097 0.18606 0.18833 0.19334 Alpha virt. eigenvalues -- 0.19469 0.19674 0.19752 0.20064 0.20299 Alpha virt. eigenvalues -- 0.20679 0.21145 0.21451 0.21605 0.22207 Alpha virt. eigenvalues -- 0.22694 0.23001 0.23364 0.23556 0.24115 Alpha virt. eigenvalues -- 0.24712 0.24864 0.25263 0.25899 0.26139 Alpha virt. eigenvalues -- 0.26951 0.27263 0.27437 0.28750 0.29301 Alpha virt. eigenvalues -- 0.29688 0.29968 0.31116 0.31598 0.31864 Alpha virt. eigenvalues -- 0.32367 0.33287 0.33634 0.33844 0.34885 Alpha virt. eigenvalues -- 0.35453 0.36203 0.39171 0.39480 0.39833 Alpha virt. eigenvalues -- 0.40745 0.41393 0.47556 0.48183 0.48748 Alpha virt. eigenvalues -- 0.49055 0.49415 0.49606 0.49908 0.50032 Alpha virt. eigenvalues -- 0.50504 0.51060 0.51146 0.52076 0.52340 Alpha virt. eigenvalues -- 0.53188 0.53315 0.53582 0.53812 0.54032 Alpha virt. eigenvalues -- 0.54742 0.55100 0.55388 0.55621 0.55791 Alpha virt. eigenvalues -- 0.56315 0.56453 0.56724 0.56921 0.57304 Alpha virt. eigenvalues -- 0.57721 0.57870 0.58429 0.58685 0.58806 Alpha virt. eigenvalues -- 0.58966 0.59493 0.59797 0.60324 0.60887 Alpha virt. eigenvalues -- 0.61151 0.61292 0.61627 0.62048 0.62154 Alpha virt. eigenvalues -- 0.62494 0.63211 0.63642 0.63921 0.64410 Alpha virt. eigenvalues -- 0.65011 0.65191 0.66022 0.66228 0.66418 Alpha virt. eigenvalues -- 0.67370 0.67605 0.67844 0.68182 0.68793 Alpha virt. eigenvalues -- 0.68983 0.69243 0.69540 0.70542 0.71155 Alpha virt. eigenvalues -- 0.71482 0.71793 0.72317 0.73217 0.73381 Alpha virt. eigenvalues -- 0.73656 0.74070 0.74622 0.74730 0.75455 Alpha virt. eigenvalues -- 0.75679 0.76422 0.77047 0.77699 0.77967 Alpha virt. eigenvalues -- 0.78276 0.78575 0.78925 0.79079 0.79497 Alpha virt. eigenvalues -- 0.80050 0.80758 0.81014 0.81439 0.81712 Alpha virt. eigenvalues -- 0.81868 0.82426 0.82600 0.82956 0.83336 Alpha virt. eigenvalues -- 0.83632 0.83951 0.84098 0.84197 0.84823 Alpha virt. eigenvalues -- 0.85246 0.85376 0.85769 0.86226 0.87015 Alpha virt. eigenvalues -- 0.87148 0.87347 0.87534 0.87607 0.88290 Alpha virt. eigenvalues -- 0.88645 0.88683 0.89157 0.89423 0.89853 Alpha virt. eigenvalues -- 0.89992 0.90384 0.91013 0.91216 0.91593 Alpha virt. eigenvalues -- 0.91997 0.92136 0.92539 0.92837 0.93265 Alpha virt. eigenvalues -- 0.93479 0.94092 0.94191 0.94821 0.95241 Alpha virt. eigenvalues -- 0.95571 0.96550 0.97307 0.97438 0.97772 Alpha virt. eigenvalues -- 0.98158 0.98815 0.99053 0.99556 0.99884 Alpha virt. eigenvalues -- 1.00296 1.00655 1.01098 1.01839 1.01987 Alpha virt. eigenvalues -- 1.02572 1.02971 1.03328 1.04065 1.04874 Alpha virt. eigenvalues -- 1.05041 1.05834 1.06280 1.06809 1.07466 Alpha virt. eigenvalues -- 1.07738 1.08089 1.08251 1.08445 1.08664 Alpha virt. eigenvalues -- 1.08858 1.09569 1.09873 1.10766 1.11214 Alpha virt. eigenvalues -- 1.12231 1.12730 1.13074 1.13223 1.13814 Alpha virt. eigenvalues -- 1.13951 1.14278 1.14912 1.16433 1.16536 Alpha virt. eigenvalues -- 1.16809 1.17150 1.18323 1.18753 1.19265 Alpha virt. eigenvalues -- 1.19825 1.19994 1.20621 1.21155 1.22292 Alpha virt. eigenvalues -- 1.23192 1.23252 1.24046 1.24443 1.25145 Alpha virt. eigenvalues -- 1.26001 1.26724 1.27605 1.28901 1.29608 Alpha virt. eigenvalues -- 1.29958 1.30191 1.31540 1.32058 1.32227 Alpha virt. eigenvalues -- 1.32588 1.33329 1.33898 1.33958 1.34914 Alpha virt. eigenvalues -- 1.35172 1.36370 1.36905 1.37302 1.37586 Alpha virt. eigenvalues -- 1.38231 1.38488 1.39335 1.40621 1.41058 Alpha virt. eigenvalues -- 1.41331 1.42110 1.42484 1.43410 1.43746 Alpha virt. eigenvalues -- 1.44544 1.45837 1.46375 1.47151 1.47678 Alpha virt. eigenvalues -- 1.47871 1.48383 1.48883 1.49505 1.50013 Alpha virt. eigenvalues -- 1.50128 1.50980 1.52018 1.52383 1.53068 Alpha virt. eigenvalues -- 1.54027 1.54216 1.54950 1.55484 1.56053 Alpha virt. eigenvalues -- 1.57121 1.57584 1.58460 1.58681 1.59337 Alpha virt. eigenvalues -- 1.59594 1.60179 1.60834 1.60971 1.61871 Alpha virt. eigenvalues -- 1.62504 1.62963 1.63555 1.64368 1.64949 Alpha virt. eigenvalues -- 1.65154 1.65404 1.67103 1.67336 1.67623 Alpha virt. eigenvalues -- 1.68346 1.68616 1.68748 1.69263 1.70414 Alpha virt. eigenvalues -- 1.70783 1.71073 1.71147 1.71933 1.72192 Alpha virt. eigenvalues -- 1.72469 1.72719 1.73044 1.73387 1.74229 Alpha virt. eigenvalues -- 1.74793 1.75401 1.76037 1.76064 1.76620 Alpha virt. eigenvalues -- 1.76933 1.77276 1.77440 1.77669 1.78074 Alpha virt. eigenvalues -- 1.78406 1.78844 1.79620 1.79965 1.80661 Alpha virt. eigenvalues -- 1.81111 1.81362 1.81982 1.82340 1.82560 Alpha virt. eigenvalues -- 1.82619 1.83417 1.83495 1.84552 1.84945 Alpha virt. eigenvalues -- 1.85004 1.85558 1.85880 1.86269 1.86712 Alpha virt. eigenvalues -- 1.87308 1.87392 1.87882 1.88410 1.88820 Alpha virt. eigenvalues -- 1.89873 1.90215 1.90675 1.91136 1.91745 Alpha virt. eigenvalues -- 1.92389 1.92612 1.93347 1.93750 1.93841 Alpha virt. eigenvalues -- 1.94506 1.94764 1.95245 1.95823 1.96440 Alpha virt. eigenvalues -- 1.96876 1.97624 1.97831 1.98221 1.98910 Alpha virt. eigenvalues -- 1.99094 1.99150 1.99657 2.00039 2.00412 Alpha virt. eigenvalues -- 2.00712 2.01505 2.01688 2.03010 2.03872 Alpha virt. eigenvalues -- 2.04360 2.04445 2.04871 2.05422 2.06109 Alpha virt. eigenvalues -- 2.06365 2.07573 2.07865 2.08558 2.08819 Alpha virt. eigenvalues -- 2.09751 2.09982 2.10502 2.10799 2.10958 Alpha virt. eigenvalues -- 2.11042 2.11726 2.11911 2.12316 2.12722 Alpha virt. eigenvalues -- 2.13301 2.13718 2.14278 2.14444 2.15003 Alpha virt. eigenvalues -- 2.15798 2.16018 2.16663 2.17886 2.18624 Alpha virt. eigenvalues -- 2.19209 2.19848 2.20570 2.21077 2.21759 Alpha virt. eigenvalues -- 2.21786 2.22341 2.23376 2.24464 2.24801 Alpha virt. eigenvalues -- 2.25135 2.26089 2.26889 2.27505 2.27655 Alpha virt. eigenvalues -- 2.28116 2.28287 2.28970 2.29461 2.30371 Alpha virt. eigenvalues -- 2.30766 2.32312 2.32634 2.33477 2.34153 Alpha virt. eigenvalues -- 2.34950 2.35261 2.35517 2.36606 2.37039 Alpha virt. eigenvalues -- 2.38278 2.38813 2.39920 2.40581 2.41525 Alpha virt. eigenvalues -- 2.42114 2.42524 2.43192 2.44623 2.45095 Alpha virt. eigenvalues -- 2.45968 2.46348 2.46919 2.47164 2.47527 Alpha virt. eigenvalues -- 2.48223 2.49020 2.49780 2.49920 2.50931 Alpha virt. eigenvalues -- 2.51593 2.52616 2.52695 2.53194 2.53864 Alpha virt. eigenvalues -- 2.54386 2.54929 2.55511 2.56159 2.57200 Alpha virt. eigenvalues -- 2.57387 2.58370 2.58684 2.59043 2.60443 Alpha virt. eigenvalues -- 2.60993 2.61922 2.62910 2.64034 2.64255 Alpha virt. eigenvalues -- 2.65305 2.65877 2.66292 2.67203 2.67777 Alpha virt. eigenvalues -- 2.68201 2.69525 2.70828 2.71289 2.71514 Alpha virt. eigenvalues -- 2.71948 2.72625 2.74893 2.75812 2.76420 Alpha virt. eigenvalues -- 2.77459 2.77976 2.78199 2.80026 2.80188 Alpha virt. eigenvalues -- 2.80784 2.81589 2.82332 2.82863 2.85041 Alpha virt. eigenvalues -- 2.86459 2.87293 2.88240 2.88879 2.89358 Alpha virt. eigenvalues -- 2.89715 2.90230 2.91585 2.92551 2.93072 Alpha virt. eigenvalues -- 2.94425 2.94675 2.95307 2.97306 2.97609 Alpha virt. eigenvalues -- 2.98121 2.98697 2.98983 2.99645 2.99721 Alpha virt. eigenvalues -- 3.01718 3.02792 3.05366 3.06538 3.07160 Alpha virt. eigenvalues -- 3.07911 3.09050 3.11400 3.11484 3.12815 Alpha virt. eigenvalues -- 3.16390 3.18953 3.19712 3.24386 3.72659 Alpha virt. eigenvalues -- 3.74528 3.79599 3.82257 3.83637 3.89188 Alpha virt. eigenvalues -- 3.91718 3.92337 3.94399 3.95314 3.97272 Alpha virt. eigenvalues -- 3.98868 4.01068 4.01924 4.05181 4.09323 Alpha virt. eigenvalues -- 4.10531 4.13316 4.15719 4.18726 4.21905 Alpha virt. eigenvalues -- 4.23423 4.24327 4.25157 4.25323 4.30307 Alpha virt. eigenvalues -- 4.31799 4.32737 4.35076 4.35201 4.36072 Alpha virt. eigenvalues -- 4.36419 4.38714 4.39491 4.40607 4.45183 Alpha virt. eigenvalues -- 4.47796 4.51171 4.53057 4.53429 4.55164 Alpha virt. eigenvalues -- 4.60085 4.63437 4.64712 4.67743 4.69105 Alpha virt. eigenvalues -- 4.72432 4.73682 4.75840 4.77511 4.90567 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.290572 2 C 0.354333 3 C 0.069583 4 C 0.087332 5 C -0.230105 6 H 0.177523 7 H 0.151554 8 H 0.174544 9 H 0.184475 10 O -0.565903 11 O -0.505641 12 O -0.617143 13 H 0.403083 14 O -0.622733 15 H 0.395919 16 C 0.557429 17 O -0.435849 18 O -0.437201 19 C -0.241151 20 H 0.197344 21 H 0.174124 22 H 0.152134 23 C 0.027609 24 C 0.316023 25 C 0.091519 26 C 0.109952 27 C 0.073611 28 H 0.175646 29 H 0.173489 30 H 0.132455 31 H 0.165247 32 H 0.185792 33 O -0.480762 34 O -0.570327 35 O -0.623583 36 H 0.403586 37 O -0.626862 38 H 0.417149 39 C 0.639703 40 O -0.434795 41 O -0.487817 42 C -0.224919 43 H 0.176297 44 H 0.179875 45 H 0.176586 46 C 0.029506 47 C 0.351411 48 C 0.056786 49 C 0.127765 50 C 0.106534 51 H 0.202432 52 H 0.159912 53 H 0.159744 54 H 0.189116 55 H 0.162190 56 O -0.527607 57 O -0.515274 58 O -0.645557 59 H 0.431154 60 O -0.658687 61 H 0.422564 62 C 0.627318 63 O -0.452452 64 O -0.483935 65 C -0.244613 66 H 0.178491 67 H 0.204624 68 H 0.171422 69 C -0.009293 70 C 0.320625 71 C 0.108618 72 C 0.101966 73 C 0.079987 74 H 0.196322 75 H 0.139090 76 H 0.158746 77 H 0.161841 78 H 0.153444 79 O -0.532653 80 O -0.611101 81 H 0.430418 82 O -0.662888 83 H 0.417329 84 O -0.662561 85 H 0.432464 86 C 0.615745 87 O -0.570291 88 O -0.474012 89 H 0.443665 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.290572 2 C 0.538808 3 C 0.247106 4 C 0.238887 5 C -0.055561 10 O -0.565903 11 O -0.505641 12 O -0.214060 14 O -0.226814 16 C 0.557429 17 O -0.435849 18 O -0.437201 19 C 0.282451 23 C 0.203254 24 C 0.501815 25 C 0.265008 26 C 0.242406 27 C 0.238858 33 O -0.480762 34 O -0.570327 35 O -0.219997 37 O -0.209713 39 C 0.639703 40 O -0.434795 41 O -0.487817 42 C 0.307840 46 C 0.231938 47 C 0.513601 48 C 0.216698 49 C 0.287509 50 C 0.295650 56 O -0.527607 57 O -0.515274 58 O -0.214403 60 O -0.236122 62 C 0.627318 63 O -0.452452 64 O -0.483935 65 C 0.309923 69 C 0.187028 70 C 0.474069 71 C 0.247708 72 C 0.260712 73 C 0.241828 79 O -0.532653 80 O -0.180683 82 O -0.245559 84 O -0.230097 86 C 0.615745 87 O -0.126626 88 O -0.474012 APT charges: 1 1 C 0.403933 2 C 0.943014 3 C 0.349026 4 C 0.489512 5 C -0.247340 6 H 0.003304 7 H -0.081840 8 H 0.050789 9 H -0.008807 10 O -0.905387 11 O -0.887183 12 O -0.546641 13 H 0.250112 14 O -0.593134 15 H 0.252792 16 C 1.241723 17 O -0.819177 18 O -0.761087 19 C 0.456127 20 H 0.039581 21 H -0.021531 22 H -0.022697 23 C 0.353297 24 C 0.972081 25 C 0.371353 26 C 0.438640 27 C 0.442955 28 H -0.005507 29 H -0.010024 30 H -0.048153 31 H -0.031961 32 H -0.030945 33 O -0.784744 34 O -0.956952 35 O -0.632667 36 H 0.281233 37 O -0.694378 38 H 0.330004 39 C 1.084632 40 O -0.832219 41 O -0.715007 42 C 0.493354 43 H -0.019068 44 H -0.015851 45 H 0.001175 46 C 0.319458 47 C 0.935936 48 C 0.394813 49 C 0.394864 50 C 0.462489 51 H 0.008984 52 H -0.054906 53 H -0.057362 54 H -0.007598 55 H -0.040970 56 O -0.844529 57 O -0.903967 58 O -0.618908 59 H 0.323747 60 O -0.640765 61 H 0.316270 62 C 1.013943 63 O -0.794071 64 O -0.680210 65 C 0.457019 66 H -0.012971 67 H 0.030632 68 H 0.001978 69 C 0.311360 70 C 0.885088 71 C 0.365760 72 C 0.385693 73 C 0.468009 74 H -0.017874 75 H -0.075050 76 H -0.028354 77 H -0.045959 78 H -0.042808 79 O -0.784552 80 O -0.672326 81 H 0.339054 82 O -0.623160 83 H 0.289148 84 O -0.670543 85 H 0.368518 86 C 1.035222 87 O -0.717704 88 O -0.734273 89 H 0.384540 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.403933 2 C 0.934207 3 C 0.352330 4 C 0.407671 5 C -0.196551 10 O -0.905387 11 O -0.887183 12 O -0.296529 14 O -0.340342 16 C 1.241723 17 O -0.819177 18 O -0.761087 19 C 0.451480 23 C 0.347790 24 C 0.941136 25 C 0.361329 26 C 0.390487 27 C 0.410994 33 O -0.784744 34 O -0.956952 35 O -0.351435 37 O -0.364375 39 C 1.084632 40 O -0.832219 41 O -0.715007 42 C 0.459610 46 C 0.328442 47 C 0.894966 48 C 0.339907 49 C 0.337502 50 C 0.454891 56 O -0.844529 57 O -0.903967 58 O -0.295162 60 O -0.324495 62 C 1.013943 63 O -0.794071 64 O -0.680210 65 C 0.476659 69 C 0.293486 70 C 0.842281 71 C 0.290710 72 C 0.357339 73 C 0.422050 79 O -0.784552 80 O -0.333272 82 O -0.334013 84 O -0.302025 86 C 1.035222 87 O -0.333164 88 O -0.734273 Electronic spatial extent (au): = 47525.5970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4388 Y= -2.2319 Z= 1.3318 Tot= 2.9707 Quadrupole moment (field-independent basis, Debye-Ang): XX= -301.4413 YY= -297.8067 ZZ= -301.7587 XY= 40.3427 XZ= 37.4784 YZ= -2.2566 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1058 YY= 2.5289 ZZ= -1.4231 XY= 40.3427 XZ= 37.4784 YZ= -2.2566 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.1972 YYY= 48.7397 ZZZ= 33.9527 XYY= 20.5393 XXY= -176.7020 XXZ= 11.4473 XZZ= 27.3518 YZZ= -81.7124 YYZ= 22.3010 XYZ= 36.6088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49402.4983 YYYY= -5449.2706 ZZZZ= -4112.8316 XXXY= 2967.6183 XXXZ= 2868.3629 YYYX= 1303.5100 YYYZ= -780.4079 ZZZX= 192.8067 ZZZY= -848.4720 XXYY= -9723.5560 XXZZ= -9543.4083 YYZZ= -1585.9454 XXYZ= -1041.9577 YYXZ= 454.4168 ZZXY= 639.4832 N-N= 7.753966747868D+03 E-N=-2.219945357030D+04 KE= 2.832509462246D+03 Exact polarizability: 420.889 -1.585 318.843 4.046 28.778 308.670 Approx polarizability: 514.752 6.086 466.093 7.790 17.570 493.995 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Mar 29 21:56:18 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 21:56:19 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 21:56:19 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 22:22:52 2014, MaxMem= 1048576000 cpu: 12713.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.66050403D-01-8.78095415D-01 5.23975055D-01 Polarizability= 4.20889166D+02-1.58465109D+00 3.18842821D+02 4.04612142D+00 2.87776299D+01 3.08669825D+02 Full mass-weighted force constant matrix: Low frequencies --- -5.2158 -2.1834 -0.0016 -0.0006 0.0005 2.9833 Low frequencies --- 9.3862 12.3493 14.2623 Diagonal vibrational polarizability: 902.5810054 327.8630595 354.2171002 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 -- 9.2880 12.3050 13.8914 Red. masses -- 7.6913 8.4930 7.1375 Frc consts -- 0.0004 0.0008 0.0008 IR Inten -- 0.7263 1.0520 1.3861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.07 0.01 0.10 -0.04 0.00 0.03 -0.03 2 6 0.00 -0.01 -0.02 -0.01 -0.03 0.02 0.00 0.05 -0.03 3 6 0.02 -0.03 -0.04 0.01 -0.07 0.00 0.04 0.13 -0.03 4 6 0.02 -0.05 -0.08 0.00 -0.01 0.01 0.03 0.17 -0.08 5 6 -0.02 -0.05 -0.09 0.00 0.10 -0.03 0.01 0.11 -0.06 6 1 0.05 -0.03 -0.03 0.00 -0.12 0.03 0.04 0.16 -0.05 7 1 0.03 -0.06 -0.09 0.02 -0.04 -0.03 0.06 0.23 -0.07 8 1 -0.02 -0.06 -0.11 0.00 0.17 -0.05 0.01 0.12 -0.08 9 1 0.01 -0.01 -0.02 -0.03 -0.02 0.06 -0.03 0.04 -0.08 10 8 -0.04 -0.01 -0.03 0.00 0.03 -0.01 0.00 0.01 0.00 11 8 0.00 0.01 0.01 0.00 -0.07 0.01 0.02 0.01 0.01 12 8 0.01 -0.03 -0.04 0.05 -0.09 -0.07 0.09 0.14 0.04 13 1 -0.01 -0.03 -0.05 0.04 -0.04 -0.11 0.08 0.11 0.06 14 8 0.05 -0.05 -0.07 -0.05 -0.01 0.10 -0.02 0.18 -0.16 15 1 0.04 -0.06 -0.09 -0.06 0.04 0.10 -0.03 0.18 -0.19 16 6 -0.08 -0.03 -0.08 0.02 0.21 -0.07 -0.01 -0.03 -0.01 17 8 -0.11 -0.01 -0.06 -0.02 0.20 -0.05 -0.04 -0.09 -0.01 18 8 -0.10 -0.05 -0.11 0.08 0.29 -0.13 -0.01 -0.01 0.01 19 6 -0.09 0.00 -0.04 -0.12 0.12 0.02 -0.05 -0.10 -0.04 20 1 -0.09 0.02 -0.01 -0.09 0.02 0.02 -0.04 -0.10 -0.01 21 1 -0.11 0.01 -0.03 -0.17 0.17 0.03 -0.07 -0.15 -0.06 22 1 -0.06 -0.01 -0.04 -0.18 0.13 0.05 -0.05 -0.07 -0.09 23 6 0.02 0.03 0.06 -0.01 -0.07 0.02 -0.02 -0.04 0.02 24 6 -0.01 0.05 0.07 -0.01 -0.06 0.04 0.01 -0.06 0.06 25 6 -0.03 0.04 0.06 -0.01 -0.08 0.05 0.02 -0.06 0.06 26 6 -0.04 0.03 0.04 -0.01 -0.09 0.04 -0.01 -0.06 0.04 27 6 -0.01 0.02 0.03 -0.01 -0.07 0.02 -0.02 -0.03 0.02 28 1 0.02 0.05 0.08 -0.01 -0.07 0.01 -0.04 -0.05 0.03 29 1 -0.02 0.03 0.05 -0.01 -0.07 0.06 0.03 -0.04 0.07 30 1 -0.05 0.04 0.06 -0.02 -0.10 0.03 -0.02 -0.08 0.04 31 1 -0.02 0.02 0.03 -0.02 -0.08 0.01 -0.05 -0.02 0.00 32 1 -0.01 0.05 0.07 -0.02 -0.05 0.05 0.02 -0.05 0.07 33 8 0.02 0.04 0.06 -0.01 -0.06 0.03 0.00 -0.04 0.04 34 8 -0.01 0.06 0.08 -0.01 -0.07 0.03 0.00 -0.08 0.05 35 8 -0.05 0.04 0.07 -0.01 -0.09 0.07 0.03 -0.08 0.08 36 1 -0.05 0.05 0.08 -0.01 -0.09 0.05 0.02 -0.10 0.07 37 8 -0.06 0.03 0.02 -0.02 -0.10 0.04 0.00 -0.05 0.05 38 1 -0.06 0.02 0.00 -0.01 -0.07 0.04 0.01 -0.03 0.04 39 6 0.06 0.01 0.05 0.00 -0.06 0.00 -0.03 -0.02 0.01 40 8 0.11 -0.01 0.09 0.02 -0.07 0.02 -0.03 -0.02 0.01 41 8 0.05 0.01 0.02 -0.02 -0.04 -0.02 -0.05 0.00 -0.01 42 6 0.15 -0.03 0.09 0.03 -0.06 0.01 -0.04 0.00 -0.01 43 1 0.13 -0.02 0.11 -0.01 -0.06 0.01 -0.07 0.00 -0.02 44 1 0.17 -0.04 0.03 0.05 -0.05 -0.02 -0.03 0.03 -0.02 45 1 0.19 -0.05 0.12 0.06 -0.08 0.03 -0.03 0.00 0.00 46 6 0.00 0.04 0.07 -0.01 -0.02 0.03 -0.01 -0.06 0.03 47 6 0.01 0.02 0.03 0.02 -0.03 -0.03 0.03 -0.03 0.04 48 6 -0.03 0.03 0.05 0.03 -0.02 -0.04 0.03 -0.05 0.06 49 6 -0.03 0.05 0.09 0.03 -0.04 -0.02 0.02 -0.07 0.07 50 6 -0.01 0.05 0.08 0.00 -0.03 0.01 0.00 -0.07 0.05 51 1 -0.02 0.05 0.06 -0.01 0.01 0.02 -0.01 -0.06 0.02 52 1 -0.03 0.03 0.05 0.05 -0.02 -0.07 0.04 -0.04 0.07 53 1 -0.06 0.05 0.10 0.03 -0.03 -0.04 0.03 -0.08 0.08 54 1 -0.01 0.04 0.08 0.00 -0.01 0.01 -0.01 -0.09 0.05 55 1 0.04 0.02 0.03 0.04 -0.06 -0.03 0.05 -0.01 0.04 56 8 0.02 0.02 0.06 0.00 -0.04 0.01 0.01 -0.03 0.03 57 8 0.00 0.01 -0.01 0.02 0.01 -0.03 0.02 -0.02 0.01 58 8 -0.06 0.02 0.04 0.02 0.02 -0.05 0.01 -0.06 0.05 59 1 -0.07 0.00 0.01 0.03 0.04 -0.06 0.02 -0.04 0.05 60 8 0.00 0.07 0.11 0.04 -0.07 -0.03 0.03 -0.06 0.07 61 1 0.01 0.07 0.10 0.02 -0.09 -0.01 0.00 -0.07 0.05 62 6 0.00 0.04 0.10 -0.03 -0.02 0.06 -0.02 -0.06 0.01 63 8 -0.01 0.02 0.11 -0.03 -0.05 0.07 0.01 -0.04 0.00 64 8 0.01 0.06 0.10 -0.04 0.00 0.08 -0.04 -0.07 0.02 65 6 -0.01 0.02 0.13 -0.04 -0.05 0.11 0.00 -0.05 0.00 66 1 0.00 0.03 0.14 -0.05 -0.03 0.12 -0.03 -0.05 -0.03 67 1 -0.01 0.02 0.12 -0.05 -0.06 0.11 -0.01 -0.06 0.03 68 1 -0.02 0.00 0.14 -0.05 -0.07 0.12 0.03 -0.03 -0.02 69 6 0.00 -0.05 -0.09 0.03 0.04 -0.07 0.04 0.07 0.00 70 6 0.02 -0.05 -0.10 -0.01 0.07 0.01 -0.05 0.04 -0.09 71 6 0.07 -0.03 -0.07 -0.02 0.02 0.04 -0.05 0.05 -0.09 72 6 0.08 -0.02 -0.05 0.01 -0.03 0.00 0.01 0.07 -0.05 73 6 0.03 -0.01 -0.04 0.03 -0.01 -0.04 0.04 0.05 0.00 74 1 0.02 -0.06 -0.11 0.04 0.01 -0.09 0.07 0.12 0.01 75 1 0.06 -0.01 -0.04 -0.02 0.02 0.05 -0.07 0.01 -0.08 76 1 0.11 -0.03 -0.08 0.01 -0.03 0.00 0.02 0.12 -0.07 77 1 0.05 -0.01 -0.03 0.05 -0.04 -0.06 0.07 0.07 0.03 78 1 -0.01 -0.04 -0.08 -0.01 0.09 0.00 -0.06 -0.01 -0.06 79 8 0.02 -0.07 -0.12 0.01 0.06 -0.03 0.00 0.09 -0.06 80 8 0.03 -0.07 -0.12 -0.03 0.10 0.04 -0.09 0.05 -0.14 81 1 0.06 -0.07 -0.13 -0.04 0.08 0.06 -0.09 0.08 -0.16 82 8 0.11 -0.04 -0.09 -0.03 0.01 0.07 -0.07 0.09 -0.14 83 1 0.14 -0.03 -0.08 -0.03 -0.02 0.08 -0.06 0.09 -0.13 84 8 0.12 0.01 -0.02 0.00 -0.07 0.02 0.01 0.07 -0.03 85 1 0.10 0.01 0.01 0.00 -0.06 0.03 0.00 0.03 -0.02 86 6 -0.06 -0.04 -0.09 0.04 0.08 -0.10 0.05 0.02 0.04 87 8 -0.09 -0.06 -0.12 0.03 0.13 -0.10 0.02 0.01 0.01 88 8 -0.09 -0.02 -0.07 0.05 0.07 -0.14 0.09 -0.02 0.10 89 1 -0.06 -0.08 -0.13 0.02 0.13 -0.07 0.00 0.04 -0.03 4 5 6 A A A Frequencies -- 17.6706 23.6497 24.9603 Red. masses -- 7.6525 5.2908 7.2873 Frc consts -- 0.0014 0.0017 0.0027 IR Inten -- 1.6612 0.3517 0.1194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 0.01 -0.01 0.00 2 6 0.00 0.04 -0.02 0.00 0.01 -0.01 0.02 0.01 0.01 3 6 0.02 0.07 -0.02 0.00 0.06 0.00 0.01 -0.03 0.00 4 6 0.02 0.05 -0.05 -0.01 0.09 0.00 0.02 -0.06 0.02 5 6 0.00 0.00 -0.03 0.01 0.07 0.01 0.01 -0.05 0.02 6 1 0.03 0.09 -0.03 -0.01 0.07 -0.01 0.02 -0.03 0.01 7 1 0.02 0.08 -0.03 0.01 0.12 0.01 0.00 -0.09 0.02 8 1 0.00 -0.03 -0.03 0.01 0.09 0.01 0.01 -0.08 0.02 9 1 0.00 0.04 -0.04 -0.02 0.01 -0.03 0.05 0.01 0.02 10 8 -0.01 0.02 -0.02 0.01 -0.01 0.01 0.01 0.02 0.00 11 8 0.01 0.04 -0.01 0.00 -0.01 0.00 0.02 0.04 0.00 12 8 0.02 0.08 0.02 0.04 0.06 0.04 -0.03 -0.03 -0.02 13 1 0.02 0.05 0.03 0.04 0.05 0.05 -0.03 -0.02 -0.02 14 8 0.02 0.06 -0.10 -0.04 0.10 -0.04 0.05 -0.07 0.04 15 1 0.03 0.04 -0.11 -0.05 0.11 -0.05 0.06 -0.08 0.05 16 6 -0.03 -0.06 0.00 0.03 -0.01 0.03 0.01 0.00 0.00 17 8 -0.01 -0.04 -0.01 0.02 -0.06 0.02 0.02 0.04 0.00 18 8 -0.07 -0.12 0.01 0.04 0.01 0.05 -0.01 -0.03 -0.01 19 6 0.05 0.02 -0.03 0.00 -0.08 -0.01 0.05 0.06 0.01 20 1 0.03 0.08 -0.03 0.01 -0.08 0.01 0.04 0.08 0.00 21 1 0.08 0.01 -0.03 -0.01 -0.11 -0.02 0.07 0.08 0.02 22 1 0.10 0.00 -0.03 -0.01 -0.05 -0.04 0.07 0.04 0.03 23 6 -0.01 0.00 0.05 0.00 -0.01 0.02 0.03 0.05 -0.01 24 6 0.01 -0.03 -0.02 -0.03 0.01 -0.01 0.03 0.05 -0.01 25 6 0.02 0.02 -0.05 -0.03 0.00 0.00 0.03 0.06 -0.01 26 6 0.01 0.07 -0.02 -0.01 -0.01 0.01 0.02 0.06 -0.02 27 6 -0.01 0.05 0.02 -0.01 -0.01 0.00 0.03 0.05 -0.01 28 1 -0.02 0.02 0.07 0.02 0.02 0.02 0.04 0.06 0.00 29 1 0.03 0.01 -0.07 -0.04 -0.01 0.02 0.04 0.06 -0.02 30 1 0.00 0.08 0.00 0.00 -0.01 0.00 0.02 0.07 -0.01 31 1 -0.02 0.08 0.04 -0.02 -0.01 0.00 0.04 0.05 0.00 32 1 0.02 -0.06 -0.05 -0.05 0.02 -0.02 0.04 0.05 -0.01 33 8 0.00 -0.04 0.01 -0.02 0.00 0.00 0.03 0.06 -0.01 34 8 0.00 -0.02 0.00 -0.01 0.03 -0.03 0.02 0.04 -0.01 35 8 0.04 0.03 -0.08 -0.03 0.00 0.00 0.03 0.05 -0.01 36 1 0.03 0.04 -0.06 -0.02 0.00 -0.01 0.02 0.05 0.00 37 8 0.01 0.11 -0.05 -0.01 -0.03 0.02 0.02 0.07 -0.03 38 1 0.01 0.09 -0.06 -0.02 -0.03 0.03 0.02 0.05 -0.03 39 6 -0.03 -0.03 0.09 0.04 -0.04 0.02 0.05 0.04 -0.01 40 8 -0.04 -0.07 0.10 0.17 -0.16 0.14 0.10 0.00 0.04 41 8 -0.02 -0.01 0.13 -0.02 0.03 -0.06 0.03 0.07 -0.04 42 6 -0.05 -0.10 0.14 0.23 -0.21 0.15 0.13 -0.01 0.04 43 1 -0.04 -0.08 0.18 0.10 -0.15 0.23 0.08 0.01 0.06 44 1 -0.06 -0.12 0.15 0.30 -0.19 -0.02 0.16 -0.01 -0.03 45 1 -0.06 -0.13 0.14 0.35 -0.32 0.26 0.18 -0.05 0.08 46 6 0.01 -0.04 0.00 -0.02 0.03 -0.05 0.03 -0.03 0.02 47 6 0.00 -0.01 0.03 -0.02 0.02 -0.06 -0.02 -0.08 0.00 48 6 -0.01 -0.04 0.06 -0.01 0.03 -0.08 -0.05 -0.05 -0.02 49 6 -0.01 -0.03 0.06 -0.02 0.03 -0.07 -0.04 0.00 -0.02 50 6 0.00 -0.04 0.02 -0.02 0.04 -0.05 0.01 0.01 0.00 51 1 0.01 -0.07 0.01 -0.02 0.04 -0.05 0.03 -0.04 0.02 52 1 -0.02 -0.03 0.10 -0.01 0.02 -0.10 -0.08 -0.06 -0.03 53 1 -0.01 -0.05 0.07 -0.02 0.04 -0.08 -0.06 0.02 -0.02 54 1 0.01 -0.07 0.01 -0.03 0.05 -0.04 0.02 0.03 0.00 55 1 0.02 0.01 0.04 -0.04 0.00 -0.06 -0.03 -0.09 -0.01 56 8 -0.01 -0.02 0.02 -0.01 0.02 -0.05 0.00 -0.07 0.02 57 8 -0.01 0.00 0.01 -0.01 0.01 -0.03 -0.02 -0.11 -0.01 58 8 -0.01 -0.09 0.06 -0.01 0.06 -0.08 -0.05 -0.04 -0.02 59 1 -0.01 -0.10 0.07 -0.01 0.07 -0.08 -0.04 -0.02 -0.01 60 8 -0.01 0.00 0.07 -0.01 0.01 -0.07 -0.05 0.01 -0.02 61 1 0.00 0.01 0.04 0.01 0.01 -0.05 0.00 0.03 0.00 62 6 0.02 -0.04 -0.04 -0.02 0.03 -0.03 0.07 -0.02 0.04 63 8 0.03 -0.01 -0.06 -0.03 0.02 -0.02 0.09 -0.05 0.05 64 8 0.03 -0.07 -0.06 -0.03 0.04 -0.02 0.09 0.00 0.05 65 6 0.05 0.00 -0.11 -0.03 0.02 -0.01 0.13 -0.04 0.07 66 1 0.06 -0.03 -0.12 -0.04 0.03 -0.01 0.16 -0.04 0.09 67 1 0.05 0.01 -0.12 -0.04 0.01 0.00 0.14 0.00 0.06 68 1 0.05 0.03 -0.12 -0.03 0.01 -0.01 0.13 -0.06 0.08 69 6 0.01 0.00 -0.08 -0.03 -0.01 0.02 0.00 0.03 -0.02 70 6 -0.01 0.06 0.06 0.01 -0.01 0.03 -0.17 0.03 -0.04 71 6 0.00 -0.01 0.10 -0.01 -0.01 0.01 -0.17 -0.02 -0.01 72 6 0.01 -0.07 0.05 -0.04 -0.01 0.00 -0.09 -0.04 0.00 73 6 0.02 -0.04 -0.02 -0.04 -0.01 -0.01 -0.02 -0.05 -0.01 74 1 0.02 -0.06 -0.14 -0.05 -0.01 0.04 0.04 0.10 -0.01 75 1 -0.01 0.02 0.13 0.00 0.00 -0.01 -0.20 -0.05 0.02 76 1 0.01 -0.10 0.05 -0.05 -0.02 0.01 -0.06 0.00 -0.03 77 1 0.05 -0.08 -0.05 -0.06 -0.01 -0.02 0.02 -0.06 -0.01 78 1 -0.01 0.10 0.04 0.02 -0.01 0.01 -0.18 -0.01 -0.02 79 8 0.00 0.03 -0.01 -0.01 -0.02 0.04 -0.09 0.08 -0.06 80 8 -0.02 0.09 0.10 0.03 -0.02 0.05 -0.25 0.08 -0.08 81 1 -0.02 0.06 0.13 0.02 -0.02 0.05 -0.25 0.09 -0.09 82 8 0.00 -0.04 0.16 -0.01 -0.02 0.02 -0.20 0.01 -0.03 83 1 0.00 -0.07 0.17 -0.03 -0.01 0.02 -0.19 -0.02 0.00 84 8 0.00 -0.12 0.07 -0.05 0.00 -0.02 -0.08 -0.10 0.04 85 1 0.01 -0.07 0.06 -0.04 0.01 -0.03 -0.09 -0.09 0.06 86 6 -0.02 0.10 -0.16 0.00 -0.02 0.03 0.04 -0.02 0.02 87 8 -0.02 0.16 -0.15 0.02 -0.03 0.04 -0.01 0.03 -0.02 88 8 -0.03 0.10 -0.23 -0.01 -0.02 0.02 0.12 -0.09 0.08 89 1 -0.01 0.14 -0.09 0.01 -0.03 0.05 -0.07 0.08 -0.06 7 8 9 A A A Frequencies -- 27.8127 33.4860 40.0681 Red. masses -- 7.5456 6.3806 7.0348 Frc consts -- 0.0034 0.0042 0.0067 IR Inten -- 0.5978 0.5728 2.4447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.03 -0.04 -0.01 0.00 -0.05 -0.01 0.03 2 6 0.00 0.02 0.03 0.01 0.00 0.05 -0.05 0.05 0.00 3 6 0.04 0.01 0.00 0.02 -0.02 0.03 -0.08 0.02 0.01 4 6 0.04 -0.02 -0.05 0.02 -0.05 0.00 -0.06 -0.03 0.03 5 6 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 -0.06 -0.05 0.04 6 1 0.08 0.02 0.01 0.05 -0.03 0.04 -0.07 0.02 0.01 7 1 0.05 -0.03 -0.07 0.03 -0.07 -0.02 -0.09 -0.05 0.05 8 1 -0.03 -0.08 -0.09 -0.02 -0.03 -0.04 -0.06 -0.10 0.06 9 1 0.01 0.02 0.03 0.02 0.00 0.05 -0.03 0.05 0.01 10 8 -0.05 0.02 0.01 -0.03 0.00 0.04 -0.05 0.05 0.00 11 8 0.00 0.04 0.08 0.00 0.03 0.07 -0.05 0.07 -0.01 12 8 0.02 0.01 0.01 0.01 -0.02 0.02 -0.13 0.02 0.00 13 1 0.00 0.00 0.01 -0.02 -0.02 0.00 -0.10 0.01 0.01 14 8 0.07 -0.03 -0.07 0.05 -0.05 0.03 -0.02 -0.03 0.03 15 1 0.07 -0.05 -0.09 0.05 -0.06 0.01 -0.01 -0.06 0.04 16 6 -0.12 -0.03 -0.05 -0.07 0.01 -0.02 -0.06 -0.02 0.03 17 8 -0.13 0.04 -0.03 -0.11 0.02 0.00 0.00 0.08 0.01 18 8 -0.17 -0.10 -0.08 -0.07 0.01 -0.06 -0.13 -0.11 0.04 19 6 -0.07 0.10 0.02 -0.11 0.01 0.04 0.07 0.14 0.03 20 1 -0.08 0.14 0.03 -0.11 0.00 0.05 0.04 0.19 -0.01 21 1 -0.07 0.13 0.03 -0.14 0.03 0.04 0.12 0.19 0.05 22 1 -0.01 0.06 0.05 -0.11 0.01 0.04 0.11 0.10 0.08 23 6 -0.02 0.01 0.08 0.01 0.03 0.01 -0.06 0.02 -0.05 24 6 -0.01 -0.01 0.03 0.00 0.04 0.08 0.02 -0.03 -0.02 25 6 0.03 0.01 0.05 0.02 0.00 0.12 0.04 -0.01 -0.03 26 6 0.01 0.03 0.06 0.01 -0.04 0.08 -0.01 0.02 -0.04 27 6 0.00 0.03 0.08 0.01 -0.01 0.04 -0.04 0.04 -0.04 28 1 -0.01 0.01 0.07 0.01 0.01 -0.02 -0.08 0.00 -0.05 29 1 0.03 0.03 0.06 0.02 0.03 0.15 0.07 0.02 -0.04 30 1 0.00 0.03 0.08 0.00 -0.06 0.07 -0.04 0.00 -0.03 31 1 -0.01 0.04 0.09 0.01 -0.03 0.02 -0.04 0.05 -0.04 32 1 -0.03 -0.01 0.02 0.00 0.07 0.10 0.06 -0.05 -0.01 33 8 -0.03 -0.01 0.06 -0.01 0.07 0.04 -0.02 0.01 -0.04 34 8 0.02 -0.01 -0.01 0.01 0.00 0.04 -0.02 -0.09 -0.01 35 8 0.06 -0.02 0.04 0.04 -0.04 0.16 0.06 -0.04 -0.01 36 1 0.07 -0.03 0.01 0.05 -0.07 0.11 0.04 -0.07 -0.01 37 8 0.01 0.06 0.04 0.00 -0.07 0.10 0.00 0.06 -0.06 38 1 0.02 0.07 0.02 0.01 -0.03 0.09 0.01 0.07 -0.08 39 6 -0.05 -0.01 0.11 0.02 0.07 -0.05 -0.07 0.06 -0.08 40 8 -0.11 0.01 0.07 0.09 0.06 0.00 0.05 -0.08 0.03 41 8 -0.01 -0.03 0.18 -0.02 0.10 -0.13 -0.18 0.18 -0.21 42 6 -0.14 0.00 0.11 0.12 0.09 -0.06 0.06 -0.06 0.00 43 1 -0.07 -0.01 0.11 0.02 0.09 -0.08 -0.17 -0.01 0.05 44 1 -0.18 -0.03 0.19 0.17 0.15 -0.15 0.17 0.06 -0.20 45 1 -0.21 0.02 0.05 0.19 0.07 0.00 0.20 -0.21 0.13 46 6 0.01 0.02 -0.06 -0.01 -0.03 -0.07 0.00 -0.04 0.04 47 6 0.03 -0.02 -0.11 -0.01 0.02 -0.01 0.03 -0.03 0.02 48 6 0.04 0.03 -0.15 -0.01 -0.02 0.03 0.05 -0.04 0.02 49 6 0.03 0.01 -0.12 -0.02 -0.02 0.03 0.04 -0.06 0.02 50 6 0.01 0.03 -0.06 -0.03 -0.03 0.00 0.02 -0.06 0.02 51 1 -0.01 0.05 -0.08 -0.03 -0.07 -0.08 0.00 -0.02 0.04 52 1 0.06 0.01 -0.21 -0.01 0.00 0.06 0.06 -0.04 0.02 53 1 0.03 0.04 -0.14 -0.01 -0.04 0.04 0.05 -0.07 0.01 54 1 -0.02 0.07 -0.05 -0.08 -0.05 0.01 0.03 -0.07 0.01 55 1 0.00 -0.05 -0.13 -0.01 0.05 0.01 0.05 -0.03 0.02 56 8 0.03 -0.01 -0.08 0.01 0.03 -0.06 0.00 -0.04 0.03 57 8 0.04 -0.03 -0.07 0.00 -0.01 -0.01 0.03 0.01 0.01 58 8 0.03 0.11 -0.16 -0.02 -0.06 0.02 0.05 -0.03 0.02 59 1 0.04 0.14 -0.17 -0.02 -0.06 0.03 0.05 -0.02 0.02 60 8 0.05 -0.05 -0.13 -0.01 0.00 0.03 0.04 -0.07 0.01 61 1 0.05 -0.07 -0.08 0.00 0.00 0.03 -0.02 -0.10 -0.01 62 6 0.00 0.02 0.00 0.00 -0.03 -0.13 -0.02 -0.04 0.05 63 8 0.03 -0.01 0.01 0.11 0.04 -0.18 -0.04 -0.06 0.07 64 8 -0.02 0.05 0.02 -0.07 -0.08 -0.13 0.00 -0.03 0.05 65 6 0.04 -0.01 0.06 0.08 0.04 -0.23 -0.03 -0.06 0.08 66 1 0.03 0.01 0.07 -0.03 0.00 -0.34 0.00 -0.05 0.10 67 1 0.04 0.00 0.08 0.06 0.00 -0.09 -0.02 -0.04 0.05 68 1 0.06 -0.04 0.06 0.21 0.11 -0.29 -0.05 -0.08 0.09 69 6 0.03 -0.01 0.03 -0.01 -0.01 0.00 0.04 0.01 0.01 70 6 0.04 -0.01 0.01 0.01 0.00 0.03 0.09 0.00 0.00 71 6 -0.01 -0.02 -0.02 0.00 -0.01 0.02 0.05 0.01 -0.05 72 6 -0.02 -0.02 -0.03 -0.02 -0.02 0.01 0.04 0.04 -0.03 73 6 0.00 -0.02 -0.03 -0.01 -0.01 0.00 0.04 0.03 0.00 74 1 0.00 0.02 0.06 -0.01 -0.02 0.00 0.02 -0.01 0.01 75 1 0.00 -0.03 -0.05 0.01 0.00 0.01 0.05 -0.02 -0.08 76 1 -0.04 -0.01 -0.01 -0.03 -0.02 0.02 0.04 0.05 -0.03 77 1 -0.03 -0.02 -0.04 -0.01 -0.02 -0.01 0.04 0.04 0.02 78 1 0.07 -0.02 -0.01 0.02 0.01 0.01 0.12 -0.01 -0.03 79 8 0.03 0.00 0.04 0.00 -0.01 0.02 0.06 0.00 0.04 80 8 0.05 0.00 0.04 0.02 0.00 0.04 0.11 -0.01 0.02 81 1 0.02 0.00 0.05 0.01 0.00 0.05 0.08 0.01 0.02 82 8 -0.04 0.00 0.00 0.00 -0.01 0.04 0.00 0.05 -0.06 83 1 -0.06 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 0.03 -0.06 84 8 -0.04 -0.02 -0.04 -0.03 -0.02 -0.01 0.04 0.06 -0.04 85 1 -0.03 -0.02 -0.06 -0.01 0.01 -0.03 0.03 0.02 -0.03 86 6 0.09 -0.04 0.05 0.00 0.01 -0.01 0.05 0.03 -0.01 87 8 0.12 -0.04 0.07 0.02 0.02 0.00 0.09 0.01 0.03 88 8 0.12 -0.06 0.05 0.00 0.01 -0.04 0.02 0.05 -0.05 89 1 0.09 -0.02 0.07 0.02 0.01 0.02 0.10 -0.01 0.05 10 11 12 A A A Frequencies -- 49.1585 53.3127 55.8297 Red. masses -- 7.2535 8.4027 5.7546 Frc consts -- 0.0103 0.0141 0.0106 IR Inten -- 2.5587 6.8942 2.3354 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.04 0.03 0.00 -0.01 0.02 -0.01 2 6 0.00 0.00 -0.01 -0.06 0.02 -0.03 -0.02 0.02 -0.01 3 6 -0.01 -0.01 -0.01 -0.09 -0.02 -0.02 -0.03 -0.03 -0.01 4 6 -0.01 0.00 0.00 -0.09 -0.01 0.03 -0.03 -0.03 0.01 5 6 0.00 0.01 0.00 -0.06 0.01 0.03 -0.02 -0.01 0.00 6 1 -0.02 -0.02 -0.01 -0.12 -0.04 -0.01 -0.03 -0.06 0.00 7 1 -0.02 -0.01 0.00 -0.11 -0.03 0.03 -0.04 -0.06 0.00 8 1 0.00 0.02 0.01 -0.06 0.00 0.05 -0.02 -0.03 0.02 9 1 0.00 0.00 0.00 -0.06 0.02 0.00 -0.01 0.03 0.03 10 8 0.00 0.00 -0.02 -0.04 0.04 -0.04 -0.01 0.05 -0.03 11 8 -0.01 -0.01 -0.02 -0.06 0.01 -0.06 -0.02 0.02 -0.02 12 8 -0.01 -0.02 -0.03 -0.11 -0.03 -0.06 -0.05 -0.04 -0.06 13 1 -0.01 -0.01 -0.03 -0.07 -0.01 -0.07 0.00 -0.02 -0.07 14 8 -0.02 0.00 0.02 -0.09 -0.02 0.06 -0.02 -0.04 0.05 15 1 -0.02 0.00 0.03 -0.09 0.00 0.07 -0.01 -0.03 0.06 16 6 0.03 0.01 0.00 0.00 0.01 0.02 0.01 0.01 0.00 17 8 0.00 -0.07 0.00 -0.02 -0.11 0.01 -0.04 -0.12 0.00 18 8 0.07 0.07 0.01 0.06 0.09 0.05 0.06 0.08 0.02 19 6 -0.04 -0.10 -0.05 -0.05 -0.14 -0.09 -0.07 -0.15 -0.09 20 1 -0.03 -0.12 -0.03 -0.05 -0.14 -0.07 -0.06 -0.14 -0.06 21 1 -0.05 -0.15 -0.06 -0.05 -0.23 -0.11 -0.07 -0.24 -0.11 22 1 -0.06 -0.07 -0.09 -0.07 -0.09 -0.15 -0.08 -0.09 -0.16 23 6 0.01 0.02 0.02 -0.04 0.02 0.00 -0.03 0.00 0.00 24 6 -0.01 0.03 0.01 -0.01 0.00 0.01 0.00 -0.02 -0.01 25 6 -0.03 0.03 0.00 -0.04 0.02 -0.03 0.02 0.00 -0.01 26 6 -0.03 0.03 0.00 -0.07 0.05 -0.03 -0.01 0.02 -0.01 27 6 -0.01 0.02 0.00 -0.06 0.04 -0.03 -0.02 0.02 -0.01 28 1 0.01 0.04 0.03 -0.07 0.02 0.04 -0.03 0.00 0.00 29 1 -0.03 0.02 -0.01 -0.01 0.02 -0.06 0.03 0.02 -0.01 30 1 -0.02 0.04 0.00 -0.09 0.05 -0.01 -0.02 0.01 -0.01 31 1 -0.01 0.02 0.00 -0.07 0.05 -0.02 -0.03 0.03 0.00 32 1 -0.01 0.03 0.01 0.01 -0.01 0.01 0.01 -0.02 -0.01 33 8 0.00 0.02 0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 34 8 -0.01 0.05 0.02 -0.02 0.01 0.04 0.00 -0.03 -0.01 35 8 -0.04 0.05 0.00 -0.05 0.03 -0.02 0.03 -0.02 0.00 36 1 -0.05 0.06 0.02 -0.07 0.04 0.02 0.00 -0.04 0.02 37 8 -0.04 0.02 0.00 -0.08 0.07 -0.06 -0.01 0.03 -0.02 38 1 -0.04 0.00 0.00 -0.08 0.04 -0.06 0.00 0.03 -0.02 39 6 0.03 0.00 0.03 -0.04 0.02 0.00 -0.05 0.01 0.01 40 8 0.00 0.05 0.00 -0.02 0.00 0.01 -0.04 -0.04 0.03 41 8 0.07 -0.05 0.06 -0.05 0.03 -0.01 -0.07 0.04 0.01 42 6 0.02 0.03 0.01 -0.02 0.01 0.01 -0.06 -0.05 0.05 43 1 0.10 0.01 0.00 -0.05 0.01 0.01 -0.11 -0.03 0.08 44 1 -0.02 -0.03 0.07 -0.01 0.03 -0.02 -0.04 -0.03 0.02 45 1 -0.02 0.08 -0.03 0.00 -0.01 0.02 -0.04 -0.11 0.07 46 6 -0.01 -0.02 0.01 0.00 0.02 -0.03 0.00 -0.01 0.04 47 6 -0.03 -0.04 0.01 0.07 0.03 -0.04 -0.01 -0.01 0.01 48 6 -0.07 -0.03 0.03 0.02 0.03 0.01 0.03 0.00 -0.02 49 6 -0.06 0.01 0.05 0.01 0.02 0.11 0.02 -0.01 -0.06 50 6 -0.03 0.01 0.03 -0.01 0.00 0.05 0.01 0.00 -0.01 51 1 -0.02 -0.04 0.01 -0.06 0.03 -0.09 0.03 -0.01 0.06 52 1 -0.09 -0.03 0.05 0.06 0.03 -0.01 0.02 0.00 -0.04 53 1 -0.09 0.01 0.07 -0.06 -0.01 0.17 0.06 0.01 -0.10 54 1 -0.03 0.00 0.03 -0.03 -0.06 0.05 0.03 0.04 -0.01 55 1 -0.02 -0.03 0.01 0.07 0.06 -0.03 0.00 -0.04 0.00 56 8 0.00 -0.03 0.01 0.12 0.05 -0.07 -0.04 -0.03 0.05 57 8 -0.03 -0.07 -0.02 0.08 -0.06 -0.06 -0.01 0.05 0.03 58 8 -0.08 -0.07 0.03 -0.07 0.04 -0.04 0.06 0.03 -0.01 59 1 -0.07 -0.04 0.03 -0.05 0.11 -0.09 0.05 0.00 0.01 60 8 -0.05 0.05 0.06 0.13 0.09 0.18 -0.02 -0.06 -0.09 61 1 -0.02 0.06 0.06 0.01 0.06 0.10 -0.01 -0.07 -0.07 62 6 0.02 -0.01 0.02 -0.03 0.02 -0.02 0.04 0.00 0.05 63 8 0.04 -0.02 0.02 0.01 0.03 -0.04 0.26 0.03 0.00 64 8 0.03 0.00 0.02 -0.08 0.00 -0.01 -0.09 0.00 0.09 65 6 0.06 -0.02 0.03 -0.02 0.02 -0.03 0.31 0.04 0.02 66 1 0.08 -0.02 0.04 -0.06 0.03 -0.05 0.22 0.01 -0.06 67 1 0.07 0.00 0.03 -0.03 0.00 -0.01 0.29 0.07 0.15 68 1 0.07 -0.03 0.03 0.00 0.04 -0.04 0.45 0.05 -0.02 69 6 -0.01 -0.03 0.00 0.10 0.00 -0.02 -0.02 0.02 0.01 70 6 0.11 -0.03 0.00 0.00 0.02 0.01 0.00 0.01 0.00 71 6 -0.06 -0.04 -0.13 0.04 -0.02 0.06 0.03 0.03 0.00 72 6 -0.03 0.00 -0.08 0.04 -0.08 0.01 0.01 0.04 0.01 73 6 -0.03 -0.02 -0.03 0.07 -0.06 -0.04 -0.01 0.04 0.02 74 1 -0.06 -0.07 0.01 0.11 0.05 0.01 -0.02 0.00 0.00 75 1 -0.07 -0.19 -0.24 0.04 0.02 0.10 0.03 0.05 0.01 76 1 -0.02 0.04 -0.10 0.04 -0.10 0.01 0.01 0.04 0.02 77 1 -0.02 0.01 0.00 0.08 -0.09 -0.07 -0.01 0.05 0.03 78 1 0.24 -0.05 -0.09 -0.02 0.02 0.03 -0.01 0.01 0.01 79 8 0.04 -0.02 0.11 0.05 0.03 -0.05 -0.01 0.00 0.00 80 8 0.18 -0.03 0.14 -0.04 0.05 -0.01 0.01 -0.01 -0.02 81 1 0.03 0.01 0.16 0.00 0.02 0.00 0.03 -0.01 -0.03 82 8 -0.26 0.09 -0.15 0.08 -0.07 0.10 0.06 0.01 0.00 83 1 -0.28 -0.04 -0.11 0.09 -0.07 0.11 0.06 0.04 -0.01 84 8 -0.01 0.04 -0.08 0.04 -0.12 0.03 0.01 0.06 0.00 85 1 -0.03 0.01 -0.06 0.05 -0.05 0.02 0.01 0.03 0.00 86 6 0.07 0.03 -0.06 0.17 -0.06 0.02 -0.06 0.02 0.01 87 8 0.21 0.01 0.07 0.13 -0.02 0.00 -0.07 0.01 -0.01 88 8 0.02 0.07 -0.19 0.25 -0.13 0.09 -0.08 0.04 0.01 89 1 0.22 -0.02 0.16 0.07 0.03 -0.04 -0.05 0.00 -0.01 13 14 15 A A A Frequencies -- 59.9079 70.3929 74.1740 Red. masses -- 6.1112 6.2107 5.9310 Frc consts -- 0.0129 0.0181 0.0192 IR Inten -- 1.8304 0.7421 0.6789 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.01 0.04 -0.02 -0.05 -0.04 0.03 2 6 0.04 0.05 0.03 -0.01 0.08 -0.06 -0.05 -0.02 -0.01 3 6 0.04 -0.02 0.01 -0.05 0.02 -0.05 -0.07 0.08 0.04 4 6 0.05 -0.06 0.01 -0.03 -0.03 0.01 -0.06 0.01 0.02 5 6 0.03 -0.02 -0.01 -0.01 -0.04 0.02 -0.06 0.02 0.01 6 1 0.07 -0.05 0.04 -0.06 0.01 -0.05 -0.05 0.18 -0.02 7 1 0.04 -0.12 -0.02 -0.07 -0.06 0.03 -0.07 -0.01 0.02 8 1 0.02 -0.06 -0.02 -0.01 -0.13 0.06 -0.05 0.11 -0.01 9 1 0.06 0.06 0.07 -0.02 0.09 -0.01 -0.01 -0.04 -0.10 10 8 0.01 0.09 0.00 0.01 0.13 -0.09 -0.05 -0.14 0.08 11 8 0.04 0.07 0.05 -0.01 0.06 -0.07 -0.05 0.03 -0.01 12 8 0.00 -0.03 -0.05 -0.11 0.02 -0.09 -0.13 0.12 0.17 13 1 0.01 -0.01 -0.06 0.00 0.03 -0.06 -0.36 0.04 0.15 14 8 0.12 -0.08 0.08 0.03 -0.04 0.03 0.00 0.01 0.02 15 1 0.12 -0.09 0.07 0.05 -0.07 0.05 0.03 -0.03 0.06 16 6 -0.01 0.01 -0.01 0.05 0.01 0.00 -0.06 0.02 0.00 17 8 -0.10 -0.16 0.01 0.12 0.01 -0.04 -0.18 -0.04 0.06 18 8 0.07 0.11 -0.02 0.04 -0.02 0.06 0.00 0.13 -0.07 19 6 -0.12 -0.18 -0.09 0.12 -0.01 -0.10 -0.15 -0.01 0.09 20 1 -0.11 -0.17 -0.04 0.11 0.01 -0.09 -0.16 -0.01 0.05 21 1 -0.15 -0.29 -0.12 0.12 -0.07 -0.12 -0.12 0.04 0.10 22 1 -0.12 -0.11 -0.18 0.11 0.03 -0.15 -0.15 -0.05 0.14 23 6 0.00 0.03 0.01 -0.01 0.06 0.02 -0.01 0.04 -0.04 24 6 0.02 0.01 -0.01 0.02 0.02 0.06 0.02 0.01 -0.04 25 6 0.05 0.03 0.01 0.05 0.02 0.09 0.02 0.02 -0.04 26 6 0.06 0.04 0.02 -0.05 0.03 0.02 -0.02 0.03 -0.05 27 6 0.04 0.05 0.03 -0.04 0.06 -0.02 -0.02 0.03 -0.04 28 1 0.01 0.01 -0.01 -0.01 0.10 0.04 -0.01 0.06 -0.02 29 1 0.05 0.03 0.02 0.11 0.11 0.11 0.04 0.03 -0.05 30 1 0.07 0.03 0.01 -0.11 -0.01 0.05 -0.04 0.03 -0.03 31 1 0.03 0.06 0.04 -0.07 0.06 -0.05 0.00 0.02 -0.04 32 1 0.02 0.01 -0.01 0.05 0.03 0.09 0.04 0.00 -0.03 33 8 0.00 0.02 0.00 -0.02 0.07 0.02 -0.01 0.03 -0.04 34 8 0.02 0.00 -0.02 -0.01 -0.07 0.04 0.01 -0.02 -0.03 35 8 0.08 0.02 -0.01 0.10 -0.09 0.18 0.03 0.00 -0.03 36 1 0.10 0.01 -0.05 0.09 -0.16 0.10 0.03 -0.02 -0.04 37 8 0.07 0.03 0.04 -0.06 0.07 -0.02 -0.03 0.05 -0.07 38 1 0.08 0.06 0.04 -0.05 0.07 -0.04 -0.03 0.02 -0.09 39 6 -0.04 0.06 0.02 0.06 0.01 0.04 0.05 -0.02 -0.01 40 8 -0.02 -0.02 0.05 0.03 0.10 0.00 0.03 0.06 -0.05 41 8 -0.09 0.13 -0.01 0.14 -0.11 0.11 0.13 -0.13 0.05 42 6 -0.07 0.00 0.05 0.12 0.01 0.05 0.13 -0.04 0.00 43 1 -0.19 0.03 0.08 0.37 -0.02 0.04 0.37 -0.06 0.01 44 1 -0.02 0.09 -0.02 0.03 -0.18 0.17 0.03 -0.23 0.12 45 1 -0.03 -0.09 0.10 0.04 0.15 -0.04 0.05 0.10 -0.08 46 6 0.02 -0.01 -0.01 -0.03 -0.03 -0.02 0.02 -0.03 0.00 47 6 0.00 -0.01 0.01 -0.01 -0.01 -0.02 0.01 -0.02 0.01 48 6 0.01 -0.02 0.00 0.02 -0.02 -0.03 0.02 -0.03 0.01 49 6 0.01 -0.01 -0.03 0.01 -0.06 -0.03 0.02 -0.02 -0.03 50 6 0.02 -0.01 -0.02 -0.02 -0.05 0.00 0.02 -0.02 -0.02 51 1 0.03 -0.02 0.00 -0.03 -0.02 -0.02 0.03 -0.04 0.02 52 1 -0.01 -0.01 0.02 0.04 -0.02 -0.03 0.00 -0.02 0.02 53 1 0.03 -0.01 -0.04 0.03 -0.05 -0.04 0.05 -0.02 -0.05 54 1 0.02 0.00 -0.03 -0.06 -0.04 0.01 0.04 -0.01 -0.03 55 1 -0.01 -0.01 0.01 -0.01 -0.02 -0.02 0.02 -0.03 0.01 56 8 -0.01 -0.01 0.00 -0.03 -0.02 -0.02 -0.01 -0.03 0.01 57 8 0.00 0.00 0.01 -0.01 0.02 -0.01 0.01 0.01 0.01 58 8 0.03 -0.03 0.01 0.02 0.00 -0.02 0.05 -0.05 0.02 59 1 0.03 -0.05 0.03 0.02 0.00 -0.03 0.05 -0.05 0.04 60 8 -0.02 -0.02 -0.05 0.01 -0.10 -0.04 -0.02 -0.04 -0.05 61 1 0.01 -0.01 -0.03 0.01 -0.11 -0.01 0.00 -0.04 -0.04 62 6 0.01 -0.01 -0.02 -0.07 -0.04 -0.01 0.05 -0.03 -0.01 63 8 -0.20 -0.05 0.03 -0.06 -0.03 -0.02 -0.01 -0.04 0.01 64 8 0.17 0.01 -0.08 -0.11 -0.05 -0.01 0.12 -0.01 -0.03 65 6 -0.20 -0.04 0.00 -0.11 -0.05 -0.01 0.02 -0.03 0.00 66 1 -0.09 -0.03 0.10 -0.17 -0.03 -0.05 0.07 -0.04 0.03 67 1 -0.18 -0.04 -0.14 -0.12 -0.09 0.06 0.03 -0.01 -0.04 68 1 -0.34 -0.07 0.05 -0.06 -0.03 -0.03 -0.02 -0.05 0.02 69 6 -0.01 0.00 0.00 -0.01 0.01 0.01 0.02 0.02 0.00 70 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 71 6 -0.01 0.00 0.00 0.01 0.01 0.01 0.04 0.02 0.01 72 6 0.00 0.01 0.00 -0.02 0.02 0.00 0.01 0.02 0.01 73 6 0.00 0.00 0.01 -0.01 0.02 0.00 0.02 0.02 0.01 74 1 0.00 0.00 -0.01 -0.02 0.00 0.01 0.02 0.02 0.01 75 1 -0.01 0.00 0.00 0.01 0.03 0.00 0.04 0.06 0.03 76 1 0.00 0.01 0.00 -0.03 0.01 0.01 0.00 0.01 0.02 77 1 0.00 0.01 0.01 -0.02 0.02 0.00 0.02 0.02 0.01 78 1 -0.01 -0.01 0.00 -0.01 0.01 0.01 -0.02 0.00 0.02 79 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 80 8 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 81 1 -0.01 0.00 -0.02 0.01 -0.01 0.00 0.02 0.00 -0.05 82 8 0.00 0.00 -0.01 0.03 0.00 0.01 0.08 -0.01 0.02 83 1 0.00 0.01 -0.01 0.02 0.02 -0.01 0.08 0.03 0.00 84 8 0.00 0.00 0.00 -0.03 0.02 -0.02 0.01 0.02 -0.01 85 1 -0.01 -0.01 0.00 -0.02 0.01 -0.03 0.01 0.00 -0.01 86 6 -0.02 0.01 0.00 -0.03 0.01 0.01 0.02 0.02 0.01 87 8 -0.02 0.01 -0.01 -0.04 0.01 0.00 0.03 0.01 0.01 88 8 -0.02 0.01 0.00 -0.03 0.01 0.01 0.02 0.02 0.00 89 1 -0.02 0.00 -0.01 -0.03 0.00 -0.01 0.02 0.01 0.01 16 17 18 A A A Frequencies -- 80.5213 82.9252 91.4765 Red. masses -- 6.8570 8.2114 6.8013 Frc consts -- 0.0262 0.0333 0.0335 IR Inten -- 4.9281 1.7028 2.1909 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.00 -0.03 0.03 0.01 0.02 0.02 0.00 2 6 0.05 0.03 -0.05 -0.03 -0.02 0.02 0.03 0.00 0.03 3 6 0.02 0.11 -0.01 -0.02 -0.04 0.01 0.05 -0.02 0.01 4 6 0.07 -0.08 -0.01 -0.04 0.04 0.01 0.04 0.01 0.00 5 6 0.04 -0.12 0.00 -0.03 0.06 0.00 0.03 0.02 -0.01 6 1 0.07 0.26 -0.08 -0.04 -0.08 0.03 0.05 -0.05 0.03 7 1 -0.01 -0.14 0.01 -0.01 0.06 0.00 0.06 0.00 -0.02 8 1 0.04 -0.12 -0.01 -0.03 0.08 0.00 0.03 0.01 -0.02 9 1 0.06 0.01 -0.14 -0.02 -0.01 0.04 0.03 0.01 0.05 10 8 0.04 -0.07 0.01 -0.03 0.00 0.01 0.02 0.02 0.01 11 8 0.04 0.05 -0.03 -0.03 -0.02 0.01 0.03 0.00 0.03 12 8 -0.12 0.17 0.16 0.03 -0.06 -0.04 0.08 -0.03 -0.02 13 1 -0.32 0.06 0.18 0.06 -0.02 -0.06 0.11 -0.01 -0.03 14 8 0.26 -0.09 -0.04 -0.12 0.04 0.03 0.03 0.00 0.02 15 1 0.33 -0.22 0.01 -0.14 0.10 0.02 0.02 0.02 0.00 16 6 0.07 0.02 -0.04 -0.04 -0.01 0.02 0.00 0.00 0.00 17 8 0.04 0.04 -0.02 -0.06 -0.03 0.02 -0.01 -0.01 0.01 18 8 0.12 0.11 -0.09 -0.05 -0.02 0.03 -0.02 -0.02 0.00 19 6 0.00 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.05 0.03 -0.04 0.03 -0.01 0.00 0.00 0.02 21 1 -0.02 0.05 0.05 0.00 -0.01 0.00 -0.01 -0.01 0.00 22 1 -0.03 -0.01 0.07 0.00 -0.01 0.00 0.01 0.00 -0.01 23 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.02 0.02 -0.02 24 6 -0.01 -0.01 -0.02 0.02 -0.01 0.00 -0.02 0.03 -0.03 25 6 0.00 0.00 -0.02 0.02 0.00 -0.01 -0.01 0.03 -0.03 26 6 0.02 -0.01 -0.01 -0.01 0.01 -0.01 0.04 0.01 0.00 27 6 0.01 0.01 -0.03 -0.01 0.00 0.00 0.04 0.00 0.01 28 1 0.00 -0.01 -0.03 -0.01 0.01 0.01 0.05 0.03 -0.04 29 1 -0.01 0.00 -0.01 0.03 0.00 -0.02 -0.04 0.01 -0.01 30 1 0.03 -0.02 -0.03 -0.02 0.02 0.01 0.07 0.02 -0.02 31 1 -0.01 0.02 -0.04 0.01 0.00 0.01 0.05 0.00 0.02 32 1 0.01 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.03 -0.03 33 8 0.00 -0.01 -0.03 0.01 0.00 0.01 -0.03 0.04 -0.03 34 8 -0.03 -0.02 0.00 0.02 -0.02 0.00 -0.04 0.01 -0.03 35 8 0.00 0.00 -0.03 0.02 -0.01 -0.01 -0.02 0.05 -0.05 36 1 -0.02 0.00 0.00 0.03 -0.01 -0.02 -0.03 0.06 -0.02 37 8 0.03 -0.03 0.01 -0.01 0.04 -0.03 0.05 -0.01 0.03 38 1 0.03 -0.01 0.02 -0.01 0.02 -0.04 0.04 0.00 0.05 39 6 -0.02 0.00 -0.02 0.02 0.00 0.00 0.01 0.01 0.00 40 8 -0.03 -0.05 -0.01 0.02 0.03 -0.01 0.01 0.01 -0.01 41 8 -0.04 0.03 -0.01 0.03 -0.03 0.00 0.02 0.00 0.01 42 6 -0.06 -0.05 0.02 0.04 0.03 -0.02 0.01 0.01 0.00 43 1 -0.10 -0.03 0.05 0.09 0.01 -0.04 0.04 0.00 0.00 44 1 -0.04 -0.02 0.00 0.03 0.00 0.00 0.00 -0.01 0.01 45 1 -0.05 -0.11 0.03 0.03 0.07 -0.03 0.00 0.02 -0.01 46 6 -0.03 0.01 0.00 0.03 -0.02 -0.01 -0.05 -0.06 -0.05 47 6 0.00 0.01 -0.02 0.04 -0.01 -0.02 -0.04 -0.04 -0.04 48 6 0.00 0.01 0.00 0.03 -0.01 -0.03 -0.09 -0.07 0.02 49 6 -0.01 -0.01 0.05 0.03 -0.01 0.00 -0.08 -0.03 0.05 50 6 -0.02 -0.02 0.01 0.02 -0.01 0.00 -0.06 -0.05 -0.02 51 1 -0.04 0.05 -0.02 0.02 -0.03 -0.02 -0.05 -0.05 -0.05 52 1 0.03 0.01 -0.02 0.05 -0.01 -0.04 -0.10 -0.06 0.06 53 1 -0.05 -0.03 0.09 0.01 -0.01 0.02 -0.12 -0.06 0.09 54 1 -0.02 -0.06 0.01 0.02 -0.02 0.00 -0.07 -0.09 -0.02 55 1 0.00 0.02 -0.02 0.03 -0.02 -0.03 0.00 -0.02 -0.03 56 8 0.01 0.02 -0.02 0.04 -0.02 -0.02 -0.05 -0.05 -0.05 57 8 0.00 0.00 -0.02 0.04 -0.01 -0.02 -0.05 -0.02 -0.08 58 8 -0.05 0.04 -0.02 0.01 0.01 -0.04 -0.13 -0.14 0.00 59 1 -0.05 0.04 -0.06 0.00 0.00 -0.07 -0.11 -0.09 -0.01 60 8 0.06 0.04 0.10 0.06 0.00 0.02 -0.06 0.04 0.07 61 1 0.00 0.02 0.05 0.04 -0.01 0.01 -0.01 0.07 0.06 62 6 -0.09 0.00 0.02 0.05 -0.01 -0.02 -0.04 -0.05 0.00 63 8 0.02 0.01 0.00 -0.01 -0.03 0.00 0.01 -0.12 0.03 64 8 -0.20 -0.01 0.06 0.11 0.00 -0.04 -0.06 0.00 0.05 65 6 -0.01 0.01 0.03 0.02 -0.02 -0.01 0.06 -0.11 0.13 66 1 -0.07 0.02 -0.01 0.06 -0.03 0.01 0.10 -0.07 0.19 67 1 -0.03 -0.02 0.09 0.03 0.00 -0.05 0.07 -0.06 0.10 68 1 0.04 0.01 0.01 -0.02 -0.03 0.00 0.04 -0.19 0.16 69 6 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.02 0.06 0.00 70 6 0.03 0.01 0.01 0.11 0.05 0.01 0.05 0.07 0.01 71 6 -0.02 -0.02 -0.02 -0.01 -0.01 -0.04 0.09 0.10 0.01 72 6 0.00 -0.01 -0.01 0.03 0.00 -0.03 -0.09 0.07 -0.07 73 6 -0.01 -0.01 -0.01 0.03 0.00 -0.01 -0.06 0.06 -0.07 74 1 -0.01 -0.02 -0.01 0.03 -0.01 -0.01 -0.07 0.07 0.04 75 1 -0.03 -0.07 -0.04 -0.02 -0.12 -0.10 0.16 0.26 0.00 76 1 0.00 -0.01 -0.02 0.04 0.02 -0.04 -0.16 0.02 0.02 77 1 -0.01 -0.01 -0.02 0.02 0.01 -0.01 -0.05 0.08 -0.05 78 1 0.06 0.05 -0.04 0.19 0.15 -0.10 0.03 0.10 0.01 79 8 0.00 -0.02 -0.01 0.03 -0.03 -0.04 0.00 0.04 0.01 80 8 0.06 0.02 0.09 0.20 0.08 0.21 0.09 0.03 0.01 81 1 0.02 0.00 0.12 0.09 0.03 0.29 0.15 -0.01 0.03 82 8 -0.10 0.03 -0.01 -0.18 0.09 -0.03 0.23 -0.04 0.13 83 1 -0.10 -0.04 0.01 -0.19 -0.06 0.03 0.18 0.06 0.05 84 8 0.00 -0.01 0.00 0.04 0.02 -0.01 -0.14 0.09 -0.17 85 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.11 0.06 -0.22 86 6 -0.04 -0.02 0.01 -0.08 -0.03 0.03 0.02 0.02 0.02 87 8 -0.11 0.01 -0.05 -0.36 0.09 -0.18 -0.02 0.07 -0.01 88 8 -0.01 -0.05 0.06 0.03 -0.13 0.22 0.09 -0.04 0.07 89 1 -0.10 0.00 -0.07 -0.30 0.07 -0.25 -0.04 0.08 -0.02 19 20 21 A A A Frequencies -- 93.6497 98.8160 110.7776 Red. masses -- 8.2392 5.8350 5.5090 Frc consts -- 0.0426 0.0336 0.0398 IR Inten -- 2.7101 0.1354 0.8776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.02 -0.02 0.10 0.00 -0.01 -0.06 0.00 2 6 -0.03 -0.01 -0.07 -0.01 0.12 0.02 0.00 -0.05 -0.01 3 6 -0.06 0.04 -0.04 -0.02 0.06 0.01 -0.01 -0.05 -0.01 4 6 -0.04 -0.04 -0.02 0.00 -0.01 0.03 -0.03 0.01 -0.02 5 6 -0.03 -0.12 0.02 -0.01 -0.01 0.03 -0.02 0.01 -0.01 6 1 -0.06 0.11 -0.09 0.00 0.06 0.02 -0.03 -0.07 0.00 7 1 -0.08 -0.01 0.03 -0.04 -0.06 0.03 0.00 0.06 -0.01 8 1 -0.02 -0.14 0.04 -0.01 -0.13 0.06 -0.01 0.07 -0.02 9 1 -0.05 -0.02 -0.11 -0.07 0.15 0.10 0.05 -0.07 -0.06 10 8 -0.01 -0.05 -0.05 -0.01 0.24 -0.04 -0.01 -0.12 0.02 11 8 -0.03 -0.03 -0.05 0.00 0.04 0.00 -0.01 0.03 -0.01 12 8 -0.13 0.07 0.05 -0.08 0.06 -0.02 0.02 -0.06 -0.03 13 1 -0.13 0.00 0.09 0.08 0.06 0.03 -0.02 -0.04 -0.06 14 8 0.01 -0.04 -0.12 0.09 -0.02 0.08 -0.12 0.02 -0.05 15 1 0.03 -0.10 -0.11 0.10 -0.06 0.05 -0.12 0.06 -0.03 16 6 0.07 0.01 -0.03 -0.06 0.02 0.02 0.02 -0.02 -0.01 17 8 0.17 0.10 -0.07 -0.03 0.03 0.00 0.03 0.02 -0.01 18 8 0.10 0.04 -0.01 -0.13 -0.07 0.05 0.03 0.01 -0.02 19 6 0.05 0.00 -0.02 -0.05 0.00 -0.05 0.00 -0.01 0.04 20 1 0.09 -0.11 -0.01 -0.04 -0.01 -0.01 0.00 -0.05 0.02 21 1 0.01 0.02 -0.02 -0.08 -0.07 -0.07 0.00 0.05 0.06 22 1 -0.03 0.02 -0.01 -0.06 0.05 -0.12 -0.03 -0.03 0.09 23 6 -0.04 -0.03 0.06 -0.02 -0.02 -0.08 0.01 0.07 -0.08 24 6 -0.04 0.00 0.09 -0.03 0.00 -0.04 0.01 0.06 -0.04 25 6 -0.06 -0.03 0.10 -0.03 -0.05 0.01 0.07 0.02 0.06 26 6 -0.09 -0.05 0.05 0.03 -0.12 0.00 0.02 -0.01 -0.01 27 6 -0.07 -0.02 0.01 -0.01 -0.04 -0.05 0.02 0.02 -0.04 28 1 -0.07 -0.05 0.08 -0.03 -0.03 -0.08 0.03 0.06 -0.11 29 1 -0.04 -0.01 0.10 -0.07 -0.06 0.04 0.10 0.13 0.13 30 1 -0.12 -0.07 0.06 0.07 -0.17 -0.09 0.00 -0.04 -0.02 31 1 -0.11 -0.02 -0.02 -0.03 -0.07 -0.09 0.04 0.00 -0.05 32 1 -0.09 0.02 0.07 -0.06 0.02 -0.03 0.00 0.09 -0.02 33 8 0.01 -0.04 0.09 -0.01 -0.01 -0.06 -0.02 0.10 -0.07 34 8 0.02 0.07 0.06 0.00 0.03 -0.05 0.02 0.02 -0.08 35 8 -0.07 -0.05 0.14 -0.04 -0.04 0.00 0.15 -0.12 0.15 36 1 -0.03 -0.05 0.06 -0.02 -0.03 -0.02 0.17 -0.22 0.00 37 8 -0.11 -0.06 0.04 0.09 -0.20 0.11 0.01 -0.02 -0.01 38 1 -0.11 -0.07 0.04 0.11 -0.05 0.16 0.00 -0.05 0.00 39 6 -0.05 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-0.03 0.02 58 8 -0.03 -0.04 0.00 -0.01 -0.03 0.04 0.01 -0.08 0.05 59 1 -0.03 -0.03 0.02 -0.01 -0.03 0.05 0.01 -0.10 0.07 60 8 -0.09 0.00 -0.06 0.00 0.09 0.03 0.04 0.13 0.06 61 1 -0.02 0.03 -0.01 -0.03 0.09 -0.01 -0.02 0.13 -0.03 62 6 0.15 0.02 -0.04 0.05 0.03 -0.01 0.01 0.04 -0.03 63 8 0.01 -0.02 0.00 0.02 0.02 0.01 0.03 -0.02 -0.01 64 8 0.35 0.06 -0.10 0.09 0.05 -0.01 -0.02 0.08 0.00 65 6 0.08 0.00 -0.02 0.05 0.02 0.02 -0.02 -0.03 0.10 66 1 0.14 -0.03 0.01 0.07 0.02 0.03 -0.10 0.03 0.09 67 1 0.09 0.05 -0.07 0.06 0.04 0.00 -0.04 -0.06 0.19 68 1 0.04 -0.02 -0.01 0.04 0.01 0.02 0.05 -0.08 0.10 69 6 0.01 0.03 0.00 0.01 0.00 -0.01 0.00 -0.02 0.04 70 6 0.04 0.03 0.00 0.00 0.00 0.00 -0.02 -0.05 0.02 71 6 0.04 0.04 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 72 6 -0.01 0.03 -0.03 0.02 -0.01 0.00 -0.01 0.00 0.02 73 6 -0.01 0.02 -0.02 0.01 -0.01 0.00 0.00 -0.02 0.03 74 1 -0.01 0.03 0.01 0.01 0.00 -0.01 0.00 -0.04 0.02 75 1 0.07 0.09 -0.01 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 76 1 -0.03 0.01 -0.01 0.03 -0.01 -0.01 -0.01 0.01 0.02 77 1 0.00 0.03 -0.01 0.02 -0.01 0.00 -0.01 -0.01 0.04 78 1 0.03 0.05 0.00 0.01 0.01 -0.01 -0.02 -0.09 0.04 79 8 0.01 0.02 0.00 0.01 0.00 -0.01 0.00 -0.01 0.06 80 8 0.05 0.02 0.01 0.00 0.01 0.01 -0.03 -0.06 -0.03 81 1 0.07 0.00 0.02 0.00 0.01 0.02 -0.03 -0.03 -0.06 82 8 0.09 -0.01 0.04 -0.02 0.01 0.00 -0.02 -0.01 -0.03 83 1 0.07 0.02 0.02 -0.01 -0.02 0.01 -0.02 0.02 -0.04 84 8 -0.02 0.04 -0.05 0.03 -0.01 0.02 -0.02 0.00 0.00 85 1 -0.02 0.02 -0.06 0.02 0.01 0.03 0.00 0.03 -0.01 86 6 0.02 0.01 0.01 0.01 -0.01 0.00 -0.01 0.02 0.00 87 8 -0.02 0.05 -0.02 0.01 -0.01 0.00 -0.04 0.08 -0.01 88 8 0.07 -0.03 0.04 0.02 -0.01 0.01 0.00 0.01 -0.03 89 1 -0.03 0.05 -0.03 0.01 -0.01 -0.01 -0.03 0.06 0.02 22 23 24 A A A Frequencies -- 111.0049 113.7413 117.6977 Red. masses -- 7.5859 7.4605 4.0715 Frc consts -- 0.0551 0.0569 0.0332 IR Inten -- 2.2933 3.6107 4.9778 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.02 0.06 -0.05 2 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.06 3 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.01 0.04 -0.04 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.03 -0.02 5 6 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 0.23 -0.10 6 1 0.00 -0.04 0.00 0.00 -0.01 0.00 0.01 0.07 -0.06 7 1 0.01 0.03 0.00 0.00 0.00 -0.01 0.00 -0.16 -0.12 8 1 0.00 0.02 -0.01 0.00 0.02 -0.01 0.01 0.37 -0.14 9 1 0.03 -0.03 -0.02 0.01 -0.01 -0.01 0.02 -0.04 -0.14 10 8 0.00 -0.06 0.01 0.00 -0.02 0.00 0.01 -0.12 0.01 11 8 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 12 8 0.02 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.05 -0.02 13 1 0.02 -0.02 -0.02 -0.01 0.00 -0.01 -0.33 0.05 -0.11 14 8 -0.04 0.01 -0.04 0.00 0.00 0.00 0.10 -0.01 0.28 15 1 -0.05 0.02 -0.03 0.00 0.00 0.01 0.15 0.02 0.40 16 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 17 8 0.02 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.03 -0.03 18 8 0.02 0.01 -0.01 0.01 0.00 0.00 -0.05 -0.10 0.01 19 6 0.00 -0.01 0.02 0.01 0.00 0.00 0.05 0.01 -0.03 20 1 0.01 -0.03 0.01 0.01 0.01 0.00 0.04 0.04 -0.03 21 1 -0.01 0.02 0.03 0.02 0.00 0.00 0.06 0.02 -0.02 22 1 -0.02 -0.01 0.04 0.02 0.00 0.00 0.09 -0.01 -0.02 23 6 0.00 0.04 -0.03 -0.01 0.00 -0.01 0.00 -0.02 0.01 24 6 0.00 0.03 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.01 25 6 0.02 0.02 0.02 0.03 -0.01 0.01 0.00 -0.01 0.02 26 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.03 -0.01 0.00 27 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 28 1 0.02 0.03 -0.05 0.00 0.01 0.00 -0.01 -0.02 0.02 29 1 0.02 0.05 0.05 0.05 0.03 0.03 0.01 0.01 0.03 30 1 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.06 -0.01 0.03 31 1 0.03 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.01 -0.03 32 1 0.00 0.05 0.00 0.02 -0.03 0.01 -0.02 0.00 0.01 33 8 -0.02 0.06 -0.03 -0.03 0.00 -0.01 0.01 -0.02 0.01 34 8 -0.01 0.01 -0.02 -0.04 -0.08 0.01 0.01 0.02 0.00 35 8 0.04 -0.02 0.05 0.08 -0.06 0.02 0.01 -0.05 0.05 36 1 0.04 -0.05 0.01 0.10 -0.09 -0.05 0.01 -0.07 0.01 37 8 0.01 0.00 0.01 0.01 0.01 -0.01 -0.06 0.01 -0.04 38 1 0.00 -0.02 0.01 0.01 0.01 -0.02 -0.06 -0.03 -0.06 39 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.01 40 8 -0.03 0.00 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-0.03 0.01 59 1 0.01 -0.12 0.12 -0.08 0.14 -0.24 -0.01 -0.03 0.02 60 8 -0.11 -0.02 -0.07 0.27 0.08 0.25 -0.02 0.02 -0.01 61 1 -0.05 0.00 -0.05 0.13 0.02 0.17 -0.01 0.02 -0.01 62 6 -0.01 0.01 0.01 0.04 -0.03 -0.02 0.01 0.01 -0.01 63 8 0.00 0.01 0.01 -0.03 -0.07 0.01 0.02 0.00 0.00 64 8 -0.03 0.00 0.01 0.20 0.02 -0.06 0.01 0.02 -0.01 65 6 -0.01 0.01 0.01 0.15 -0.03 0.00 -0.01 0.00 0.02 66 1 -0.05 0.01 -0.01 0.28 -0.09 0.05 -0.04 0.01 0.01 67 1 -0.02 -0.01 0.05 0.17 0.11 -0.08 -0.01 -0.02 0.06 68 1 0.02 0.02 0.00 0.11 -0.07 0.02 0.02 -0.01 0.02 69 6 0.00 0.05 -0.12 -0.06 0.02 -0.01 0.00 0.00 0.00 70 6 0.02 0.15 -0.05 -0.05 0.03 0.00 0.00 0.01 0.00 71 6 0.00 0.04 0.02 -0.03 0.03 0.02 0.00 0.00 0.00 72 6 0.05 -0.02 -0.02 -0.05 0.02 0.01 -0.01 0.00 0.00 73 6 0.02 0.03 -0.09 -0.04 0.03 -0.02 0.00 0.00 -0.01 74 1 0.04 0.13 -0.09 -0.05 0.03 0.00 0.00 0.00 0.00 75 1 -0.02 0.03 0.05 -0.02 0.05 0.03 0.00 0.01 0.00 76 1 0.07 -0.06 -0.06 -0.07 0.02 0.03 -0.01 0.00 0.00 77 1 0.04 -0.02 -0.12 -0.07 0.02 -0.04 0.00 0.00 -0.01 78 1 0.03 0.30 -0.13 -0.06 0.05 0.00 0.00 0.01 0.00 79 8 -0.02 0.03 -0.22 -0.05 0.01 -0.03 0.00 0.00 -0.01 80 8 0.06 0.22 0.13 -0.04 0.04 0.01 0.00 0.01 0.01 81 1 0.02 0.12 0.23 -0.04 0.02 0.02 0.00 0.00 0.01 82 8 -0.05 0.04 0.10 -0.01 0.01 0.04 0.00 0.00 0.01 83 1 -0.03 -0.09 0.17 -0.01 0.02 0.03 0.00 0.00 0.01 84 8 0.08 -0.05 0.04 -0.07 0.01 -0.01 -0.01 0.00 -0.01 85 1 0.06 -0.01 0.07 -0.07 -0.01 -0.03 0.00 0.01 -0.01 86 6 0.00 -0.09 0.00 -0.09 0.00 0.01 0.00 0.00 0.00 87 8 0.13 -0.34 0.06 0.03 -0.14 0.08 0.00 -0.01 0.00 88 8 -0.09 -0.02 0.07 -0.20 0.10 -0.03 -0.01 0.00 0.00 89 1 0.09 -0.28 -0.06 0.05 -0.14 0.07 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 120.9369 127.1891 134.7278 Red. masses -- 2.1614 1.9272 4.8107 Frc consts -- 0.0186 0.0184 0.0514 IR Inten -- 0.1038 0.1803 4.3781 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.07 -0.01 -0.03 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 -0.02 0.03 3 6 0.02 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.02 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.03 5 6 0.00 0.05 -0.03 0.00 0.00 0.00 -0.06 0.04 -0.05 6 1 0.02 -0.01 -0.01 0.00 0.02 -0.01 0.01 0.02 0.01 7 1 0.02 -0.03 -0.04 0.00 -0.01 0.00 0.01 -0.04 -0.07 8 1 0.01 0.10 -0.05 0.00 0.00 0.00 -0.06 0.08 -0.08 9 1 0.04 -0.03 -0.04 -0.02 0.00 0.00 0.01 -0.04 -0.01 10 8 0.00 -0.07 0.02 0.00 0.01 -0.01 -0.07 -0.07 0.03 11 8 0.00 0.02 0.01 0.00 -0.02 0.00 -0.03 0.03 0.07 12 8 0.03 -0.01 -0.02 0.00 0.01 0.01 -0.02 0.01 0.06 13 1 -0.05 0.00 -0.04 -0.03 0.00 0.01 -0.01 -0.02 0.08 14 8 0.01 0.00 0.04 0.02 0.00 0.01 -0.01 -0.01 0.03 15 1 0.02 0.01 0.06 0.02 -0.01 0.02 -0.05 0.01 -0.06 16 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.03 17 8 0.04 0.02 -0.02 -0.02 -0.02 0.00 0.23 0.17 -0.14 18 8 0.00 -0.03 0.00 0.01 0.01 0.00 -0.05 -0.06 0.07 19 6 0.00 -0.02 0.00 0.03 0.01 -0.01 -0.15 -0.15 -0.09 20 1 0.02 -0.06 0.01 0.01 0.05 -0.01 -0.04 -0.47 -0.04 21 1 -0.02 0.00 0.01 0.04 0.00 -0.02 -0.30 -0.16 -0.09 22 1 -0.02 -0.02 0.02 0.06 0.01 -0.02 -0.41 -0.04 -0.11 23 6 0.00 0.03 -0.03 -0.01 -0.04 0.05 -0.02 0.02 0.02 24 6 0.00 0.02 0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 25 6 -0.01 0.02 0.01 0.00 -0.02 0.00 0.00 0.02 -0.03 26 6 0.00 0.01 0.00 -0.02 0.00 0.01 0.03 0.03 0.01 27 6 0.01 0.01 -0.01 -0.02 -0.01 0.03 -0.01 0.03 0.04 28 1 0.00 0.01 -0.05 -0.03 -0.05 0.06 -0.01 0.03 0.02 29 1 -0.02 0.00 0.00 0.00 -0.03 -0.01 -0.02 -0.02 -0.05 30 1 0.01 0.01 -0.01 -0.03 0.02 0.03 0.06 0.02 -0.02 31 1 0.01 0.00 -0.01 -0.03 0.01 0.04 0.01 0.03 0.06 32 1 0.03 0.02 0.03 -0.03 -0.04 -0.02 0.00 -0.01 -0.02 33 8 0.00 0.04 -0.01 0.01 -0.06 0.04 -0.03 0.01 0.00 34 8 -0.03 -0.02 0.03 0.03 0.02 0.00 -0.01 -0.02 -0.02 35 8 -0.02 0.04 0.00 0.00 -0.01 -0.01 -0.02 0.07 -0.09 36 1 -0.04 0.05 0.03 0.00 -0.01 -0.02 -0.03 0.11 -0.02 37 8 0.00 -0.02 0.02 -0.02 0.04 -0.02 0.06 0.01 0.06 38 1 -0.01 -0.02 0.02 -0.02 0.02 -0.04 0.04 0.01 0.11 39 6 -0.02 0.04 -0.03 -0.01 -0.02 0.02 -0.01 0.02 0.03 40 8 -0.02 0.00 -0.02 0.04 -0.03 0.06 0.01 0.05 0.03 41 8 -0.04 0.07 -0.03 -0.06 0.03 -0.05 0.01 -0.01 0.02 42 6 0.00 -0.07 0.05 0.03 0.06 -0.03 0.05 0.05 0.00 43 1 0.49 -0.16 -0.02 0.48 -0.11 -0.26 0.01 0.05 0.00 44 1 -0.22 -0.35 0.44 -0.17 -0.12 0.39 0.08 0.06 -0.06 45 1 -0.26 0.23 -0.20 -0.23 0.46 -0.29 0.10 0.04 0.04 46 6 -0.02 -0.02 0.06 0.01 0.01 -0.05 0.00 -0.01 -0.04 47 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 0.02 0.02 -0.01 48 6 -0.01 0.01 -0.02 0.01 0.00 0.01 0.04 -0.01 0.00 49 6 -0.02 -0.01 0.00 0.01 0.01 -0.01 0.03 -0.02 -0.01 50 6 -0.02 -0.01 0.04 0.01 0.01 -0.02 0.00 -0.02 -0.02 51 1 -0.02 -0.02 0.06 0.01 0.01 -0.06 -0.01 0.00 -0.06 52 1 0.02 -0.01 -0.07 -0.01 0.01 0.05 0.03 0.00 0.03 53 1 -0.01 0.00 -0.01 0.01 0.00 0.00 0.04 -0.03 0.00 54 1 -0.01 0.01 0.04 -0.01 0.00 -0.02 -0.01 -0.04 -0.02 55 1 0.00 -0.06 0.00 0.00 0.05 0.00 0.01 0.04 0.00 56 8 -0.03 -0.03 0.06 0.03 0.03 -0.05 0.02 0.01 -0.05 57 8 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.03 0.01 0.01 58 8 -0.03 0.08 -0.03 0.03 -0.07 0.02 0.06 -0.05 0.01 59 1 -0.02 0.10 -0.06 0.02 -0.08 0.04 0.05 -0.07 0.04 60 8 -0.01 -0.05 0.00 0.01 0.03 0.00 0.05 -0.01 0.00 61 1 -0.01 -0.06 0.03 0.01 0.03 -0.02 0.02 -0.02 -0.02 62 6 0.00 -0.02 0.03 0.01 0.02 -0.03 -0.01 -0.01 -0.02 63 8 -0.03 0.02 0.01 0.02 -0.02 -0.01 0.00 -0.04 -0.01 64 8 0.03 -0.05 0.00 -0.02 0.04 0.00 -0.03 0.02 0.00 65 6 0.01 0.04 -0.07 0.00 -0.03 0.06 0.02 -0.04 0.04 66 1 0.02 -0.02 -0.10 0.00 0.02 0.10 0.12 -0.01 0.13 67 1 0.01 0.05 -0.09 0.00 -0.04 0.05 0.05 0.00 -0.07 68 1 0.01 0.09 -0.09 -0.02 -0.08 0.08 -0.07 -0.11 0.09 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 70 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 71 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 72 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 0.02 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.02 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 75 1 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.03 0.01 76 1 0.01 0.00 -0.01 -0.01 0.01 0.01 0.02 0.00 0.02 77 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 78 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.01 79 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 80 8 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.02 0.00 -0.01 81 1 0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 82 8 0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.01 83 1 0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 0.01 -0.01 84 8 0.01 0.01 0.00 -0.02 0.00 0.00 0.01 -0.01 0.02 85 1 0.00 -0.01 0.01 -0.01 0.01 -0.02 0.02 0.00 0.02 86 6 0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 0.01 0.01 87 8 0.01 0.02 -0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 88 8 0.04 -0.02 0.00 -0.04 0.02 0.00 -0.03 0.02 0.00 89 1 0.00 0.03 0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 149.6440 152.8747 163.9612 Red. masses -- 5.1241 3.7440 4.1087 Frc consts -- 0.0676 0.0516 0.0651 IR Inten -- 5.0606 6.1410 4.5946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.01 0.02 0.01 -0.01 -0.04 -0.02 2 6 -0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 0.03 -0.06 3 6 0.00 -0.01 0.02 -0.02 0.01 0.01 -0.05 0.01 -0.05 4 6 0.00 -0.01 -0.01 -0.02 0.00 0.02 -0.05 0.00 -0.03 5 6 -0.02 0.00 -0.02 0.00 0.00 0.02 -0.03 0.02 -0.03 6 1 0.02 0.01 0.02 -0.03 0.02 -0.01 -0.05 -0.01 -0.04 7 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 -0.05 0.01 -0.02 8 1 -0.03 0.01 -0.03 0.00 -0.02 0.04 -0.02 0.09 -0.03 9 1 -0.01 -0.01 0.03 -0.01 0.01 0.02 0.05 0.00 -0.14 10 8 -0.03 -0.01 0.01 0.01 0.03 -0.01 -0.02 -0.10 0.01 11 8 -0.01 0.00 0.04 0.00 -0.02 -0.04 0.00 0.10 0.01 12 8 0.01 0.00 0.05 -0.05 0.02 0.03 -0.12 0.00 -0.13 13 1 0.03 -0.02 0.07 0.02 -0.01 0.06 -0.46 0.05 -0.26 14 8 0.00 -0.01 0.00 -0.04 0.01 0.01 -0.10 0.01 -0.03 15 1 -0.02 0.00 -0.06 -0.07 0.02 -0.03 -0.02 0.02 0.18 16 6 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.03 -0.02 17 8 0.05 0.03 -0.04 0.02 0.06 -0.01 -0.03 -0.05 0.00 18 8 -0.01 0.01 0.02 -0.05 -0.04 0.00 0.04 0.02 -0.03 19 6 -0.02 -0.03 -0.06 -0.11 -0.05 0.01 0.09 0.05 0.02 20 1 0.00 -0.08 -0.04 -0.08 -0.17 -0.01 0.07 0.15 0.05 21 1 -0.04 -0.06 -0.07 -0.13 -0.02 0.02 0.09 0.05 0.02 22 1 -0.06 0.00 -0.09 -0.22 -0.02 0.04 0.20 0.01 0.01 23 6 -0.03 -0.04 0.03 0.06 0.00 0.00 -0.04 0.00 0.04 24 6 -0.04 -0.04 -0.09 0.06 0.01 0.00 0.01 -0.02 0.00 25 6 0.07 -0.02 -0.02 0.02 0.00 -0.02 0.01 -0.01 0.00 26 6 0.04 0.01 -0.01 0.00 0.00 -0.03 0.07 -0.04 0.03 27 6 -0.01 -0.01 0.03 0.02 0.00 -0.03 -0.03 0.05 0.01 28 1 -0.01 -0.01 0.03 0.03 0.00 0.03 -0.06 0.00 0.07 29 1 0.09 0.10 0.08 0.03 0.00 -0.03 -0.02 -0.04 0.01 30 1 0.02 0.00 0.00 0.00 0.00 -0.03 0.11 -0.12 -0.09 31 1 0.00 0.02 0.07 0.03 -0.01 -0.04 -0.07 0.07 0.00 32 1 -0.08 -0.06 -0.13 0.04 0.01 -0.01 -0.02 -0.03 -0.03 33 8 -0.07 -0.06 -0.02 0.10 -0.02 0.01 0.01 -0.04 0.03 34 8 -0.02 0.00 -0.11 0.09 0.07 0.00 0.03 0.03 -0.01 35 8 0.23 -0.17 0.00 -0.01 0.00 0.02 0.01 0.03 -0.04 36 1 0.28 -0.28 -0.22 -0.04 0.00 0.07 0.01 0.05 -0.01 37 8 0.06 0.06 -0.03 0.00 -0.01 -0.04 0.19 -0.08 0.18 38 1 0.06 0.05 -0.03 -0.02 -0.03 -0.02 0.20 0.08 0.25 39 6 -0.01 -0.06 0.04 0.05 0.00 0.01 -0.02 -0.01 0.04 40 8 0.05 -0.04 0.07 0.04 -0.06 0.01 0.00 0.03 0.05 41 8 -0.02 -0.07 -0.02 0.02 0.05 0.01 -0.01 -0.03 0.03 42 6 0.04 0.09 -0.09 -0.07 0.01 0.00 0.04 0.05 0.00 43 1 0.06 0.00 -0.24 -0.06 -0.02 -0.04 0.04 0.03 -0.04 44 1 0.03 0.14 -0.02 -0.10 0.06 0.11 0.05 0.05 -0.03 45 1 0.03 0.22 -0.11 -0.15 0.03 -0.06 0.07 0.09 0.01 46 6 -0.01 0.03 0.08 0.09 -0.02 0.05 0.03 0.00 0.02 47 6 -0.05 -0.01 0.04 0.01 -0.07 0.00 0.00 -0.03 0.00 48 6 -0.06 0.01 0.02 -0.01 -0.02 -0.05 0.00 -0.01 -0.01 49 6 -0.04 0.03 0.01 0.01 0.03 -0.01 0.00 0.01 -0.01 50 6 0.02 0.02 -0.03 0.07 0.03 0.00 0.03 0.01 -0.01 51 1 0.04 0.07 0.12 0.11 -0.03 0.08 0.05 0.00 0.04 52 1 -0.05 0.00 -0.01 -0.02 -0.04 -0.09 -0.02 -0.01 -0.02 53 1 -0.06 0.03 0.02 -0.05 0.05 0.01 -0.02 0.02 0.00 54 1 0.11 0.02 -0.05 0.09 0.06 0.00 0.05 0.03 -0.01 55 1 -0.03 -0.03 0.03 0.01 -0.12 -0.02 0.00 -0.04 0.00 56 8 -0.06 -0.01 0.09 0.01 -0.07 0.06 0.00 -0.02 0.03 57 8 -0.06 -0.01 0.01 -0.01 -0.04 -0.01 0.00 -0.02 0.00 58 8 -0.07 0.06 0.02 -0.01 0.02 -0.05 0.01 -0.01 -0.01 59 1 -0.06 0.10 0.00 -0.02 -0.01 -0.07 0.00 -0.02 -0.01 60 8 -0.07 0.09 0.01 0.04 0.07 0.02 0.02 0.04 0.00 61 1 -0.06 0.10 -0.03 0.09 0.09 0.03 0.03 0.04 0.00 62 6 -0.02 0.03 0.06 0.07 -0.03 0.03 0.02 -0.01 0.02 63 8 -0.05 0.08 0.04 0.11 0.03 -0.01 0.04 0.02 0.00 64 8 0.01 0.00 0.03 -0.02 -0.10 0.02 -0.03 -0.03 0.02 65 6 0.01 0.11 -0.06 -0.17 -0.04 -0.02 -0.04 0.00 -0.02 66 1 -0.08 0.00 -0.21 -0.49 0.03 -0.20 0.08 0.06 0.11 67 1 -0.01 0.12 0.09 -0.24 -0.28 0.25 -0.01 -0.04 -0.23 68 1 0.17 0.21 -0.13 0.01 0.08 -0.10 -0.26 -0.02 0.04 69 6 -0.02 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 70 6 0.01 0.00 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 71 6 0.01 0.00 -0.01 0.00 0.02 -0.01 0.00 0.01 0.00 72 6 0.00 0.00 -0.02 -0.04 0.02 -0.02 -0.01 0.00 -0.01 73 6 -0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 74 1 -0.03 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 75 1 0.01 0.02 -0.01 0.02 0.06 -0.01 0.01 0.02 -0.01 76 1 0.00 -0.02 -0.03 -0.06 0.02 0.00 -0.02 0.01 0.00 77 1 -0.01 0.00 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 78 1 0.01 0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 0.00 79 8 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 80 8 0.03 -0.01 0.01 0.01 0.02 0.01 0.00 0.01 0.00 81 1 0.03 -0.02 0.02 0.00 0.01 0.02 0.00 0.00 0.01 82 8 0.02 -0.01 0.01 0.02 -0.01 0.03 0.01 0.00 0.01 83 1 0.03 -0.03 0.02 -0.02 0.03 -0.02 -0.01 0.01 -0.01 84 8 0.02 0.01 0.00 -0.06 0.02 -0.05 -0.02 0.01 -0.02 85 1 0.00 0.00 0.02 -0.06 -0.03 -0.07 -0.02 -0.01 -0.02 86 6 0.03 -0.02 -0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 87 8 0.03 0.02 -0.02 -0.01 -0.03 0.01 0.00 -0.01 0.00 88 8 0.09 -0.07 0.00 -0.05 0.03 0.00 -0.01 0.01 0.00 89 1 0.00 0.04 -0.01 0.00 -0.03 0.01 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 166.2191 169.3396 172.7866 Red. masses -- 3.1194 1.2905 5.5382 Frc consts -- 0.0508 0.0218 0.0974 IR Inten -- 5.1102 2.9400 3.4151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.03 0.01 -0.01 0.01 0.01 -0.01 0.02 2 6 -0.03 -0.04 0.06 0.00 0.02 -0.01 0.01 0.01 0.00 3 6 0.01 -0.03 0.04 0.00 0.01 -0.02 0.02 0.00 0.00 4 6 0.00 -0.02 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 5 6 -0.05 0.02 -0.05 0.01 0.00 0.00 0.01 -0.01 0.01 6 1 0.04 0.02 0.03 0.00 -0.01 0.00 0.01 -0.03 0.01 7 1 0.04 -0.04 -0.06 -0.01 0.01 0.01 0.01 0.01 0.01 8 1 -0.06 0.03 -0.08 0.01 0.00 0.01 0.01 -0.02 0.01 9 1 -0.02 -0.04 0.07 0.01 0.01 -0.03 0.01 0.01 -0.01 10 8 -0.07 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.01 11 8 -0.03 -0.02 0.09 0.00 0.02 -0.01 0.00 0.02 0.01 12 8 0.03 -0.01 0.13 0.00 0.00 -0.06 0.04 -0.01 -0.05 13 1 0.05 -0.06 0.17 -0.06 0.02 -0.09 0.02 0.02 -0.08 14 8 0.01 -0.02 0.00 0.01 0.00 -0.01 0.04 0.00 -0.01 15 1 -0.06 0.00 -0.14 0.04 -0.01 0.05 0.05 -0.02 0.01 16 6 -0.02 0.02 -0.03 0.01 -0.01 0.01 0.01 0.00 0.02 17 8 0.00 -0.06 -0.06 0.00 0.00 0.01 0.02 0.02 0.02 18 8 0.02 0.08 0.02 0.01 -0.01 0.00 0.01 -0.01 0.01 19 6 0.16 0.07 -0.17 -0.02 -0.01 0.04 -0.05 -0.03 0.05 20 1 0.12 0.26 -0.07 -0.01 -0.03 0.03 -0.04 -0.11 0.00 21 1 0.15 -0.08 -0.21 -0.01 0.03 0.05 -0.03 0.03 0.07 22 1 0.33 0.10 -0.30 -0.03 -0.02 0.07 -0.13 -0.04 0.11 23 6 -0.02 0.00 0.00 -0.02 0.00 0.01 -0.04 -0.04 0.01 24 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.03 -0.06 0.04 25 6 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.02 -0.03 0.00 26 6 0.02 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 27 6 0.00 -0.02 0.04 -0.01 0.01 0.00 -0.01 0.01 0.01 28 1 -0.01 -0.03 -0.03 -0.02 0.00 0.01 -0.10 -0.11 0.02 29 1 -0.03 -0.04 0.00 -0.02 -0.01 -0.02 0.04 -0.04 -0.03 30 1 0.02 0.00 0.02 0.01 0.00 -0.02 -0.04 0.02 0.04 31 1 0.04 -0.04 0.05 -0.02 0.02 0.00 -0.03 0.02 0.02 32 1 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.04 -0.08 0.03 33 8 -0.02 0.01 0.01 -0.02 -0.01 0.00 0.05 -0.08 0.05 34 8 0.01 0.02 -0.01 -0.02 -0.01 0.00 0.03 -0.03 0.07 35 8 -0.04 0.02 -0.01 -0.02 0.02 -0.03 0.02 -0.01 -0.02 36 1 -0.05 0.05 0.03 -0.03 0.03 0.00 0.02 0.00 0.00 37 8 0.02 0.01 0.01 0.02 0.00 0.02 -0.03 0.05 -0.04 38 1 0.05 0.05 -0.02 0.01 0.01 0.04 -0.02 0.02 -0.06 39 6 -0.04 0.03 -0.03 -0.01 0.00 0.01 -0.08 0.02 -0.04 40 8 -0.05 0.07 -0.05 0.00 0.01 0.01 -0.10 0.11 -0.08 41 8 -0.01 0.00 -0.02 -0.01 -0.01 0.00 -0.05 -0.04 -0.04 42 6 0.04 -0.05 0.03 0.02 0.01 0.00 0.09 -0.07 0.02 43 1 0.06 0.01 0.12 0.02 0.01 -0.02 0.13 0.01 0.17 44 1 0.05 -0.13 -0.07 0.02 0.01 -0.02 0.10 -0.24 -0.14 45 1 0.10 -0.10 0.08 0.03 0.03 0.01 0.20 -0.14 0.11 46 6 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.07 0.06 47 6 0.01 -0.02 0.00 0.00 0.01 -0.01 0.03 0.00 -0.01 48 6 0.00 -0.01 -0.01 0.01 0.00 0.00 0.03 -0.02 0.01 49 6 0.01 0.01 -0.01 0.00 -0.01 0.00 0.05 0.02 -0.01 50 6 0.02 0.01 0.00 -0.01 -0.01 0.00 0.05 0.03 0.05 51 1 0.03 -0.02 0.02 -0.02 0.00 -0.02 0.02 0.11 0.04 52 1 -0.01 -0.01 -0.02 0.00 0.00 0.01 -0.02 0.01 0.08 53 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.04 0.05 -0.03 54 1 0.03 0.02 -0.01 -0.02 -0.01 0.00 0.04 0.06 0.05 55 1 0.01 -0.03 -0.01 0.00 0.01 0.00 0.03 0.01 0.00 56 8 0.01 -0.02 0.01 0.00 0.01 -0.01 0.05 0.02 0.02 57 8 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 -0.04 -0.03 58 8 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.09 -0.12 0.04 59 1 0.01 -0.03 -0.01 0.01 -0.01 0.01 0.07 -0.15 0.10 60 8 0.03 0.03 0.01 0.01 -0.01 0.00 0.09 -0.02 0.00 61 1 0.01 0.03 -0.01 -0.01 -0.02 0.00 -0.05 -0.08 -0.05 62 6 0.03 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.08 0.07 63 8 0.04 0.01 0.00 -0.04 -0.02 0.01 -0.05 0.13 0.06 64 8 0.02 -0.02 0.00 0.04 0.02 -0.01 0.01 0.06 0.05 65 6 -0.06 -0.02 0.01 0.01 -0.01 0.03 0.00 0.15 -0.06 66 1 -0.31 -0.02 -0.17 -0.39 -0.11 -0.34 0.07 0.07 -0.08 67 1 -0.12 -0.12 0.28 -0.09 -0.02 0.57 0.02 0.19 -0.13 68 1 0.17 0.06 -0.08 0.53 0.11 -0.15 -0.03 0.22 -0.08 69 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 70 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 71 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 72 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 -0.04 73 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 74 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 75 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.03 -0.05 76 1 -0.01 0.01 0.00 0.01 0.00 0.00 -0.18 0.04 0.05 77 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.03 78 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.02 79 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 81 1 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 83 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.08 0.03 -0.05 84 8 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.21 -0.03 -0.18 85 1 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.15 -0.06 -0.26 86 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 87 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 88 8 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 89 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 34 35 36 A A A Frequencies -- 176.1033 184.6088 197.2015 Red. masses -- 4.4733 6.8076 6.2713 Frc consts -- 0.0817 0.1367 0.1437 IR Inten -- 5.6543 0.3701 0.7440 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 0.00 0.01 -0.01 -0.04 -0.02 0.01 2 6 0.00 0.02 0.00 0.01 -0.01 0.01 -0.02 0.01 0.01 3 6 0.03 0.01 -0.01 -0.02 -0.02 0.02 0.01 0.01 -0.01 4 6 0.03 0.01 0.00 -0.02 -0.01 0.01 0.01 0.01 -0.01 5 6 0.02 -0.02 0.01 -0.01 0.01 0.00 -0.02 -0.01 -0.01 6 1 0.02 -0.05 0.02 -0.01 0.02 0.00 0.01 -0.03 0.02 7 1 0.01 0.00 0.01 0.00 0.01 0.00 -0.01 -0.01 -0.01 8 1 0.02 -0.04 0.00 0.00 0.03 0.01 -0.03 -0.02 -0.03 9 1 0.00 0.02 -0.02 0.03 -0.01 0.02 -0.02 0.01 -0.01 10 8 0.00 -0.01 0.02 0.01 0.00 0.00 -0.04 -0.02 0.02 11 8 -0.01 0.03 0.02 0.02 0.01 -0.01 -0.03 0.03 0.03 12 8 0.08 -0.02 -0.10 -0.07 0.00 0.07 0.07 -0.01 -0.07 13 1 0.04 0.05 -0.15 -0.09 -0.04 0.09 0.06 0.04 -0.11 14 8 0.09 0.01 -0.02 -0.10 0.00 0.01 0.09 0.00 -0.03 15 1 0.14 -0.05 0.05 -0.15 0.06 -0.07 0.16 -0.07 0.07 16 6 0.02 -0.01 0.03 -0.01 0.01 -0.02 -0.01 0.00 0.03 17 8 0.03 0.02 0.03 -0.01 0.01 -0.03 0.01 -0.01 0.01 18 8 0.02 0.00 0.02 -0.02 -0.01 -0.02 0.02 0.04 0.05 19 6 -0.04 -0.03 0.08 -0.01 0.00 -0.05 0.03 0.01 0.02 20 1 -0.03 -0.12 0.02 -0.01 0.00 -0.03 0.02 0.02 0.01 21 1 -0.02 0.05 0.11 -0.03 -0.04 -0.06 0.05 0.03 0.03 22 1 -0.12 -0.06 0.16 -0.01 0.02 -0.09 0.04 -0.01 0.04 23 6 -0.08 -0.04 0.03 0.03 -0.04 0.01 -0.03 0.05 -0.04 24 6 -0.03 -0.04 -0.01 0.09 -0.05 0.04 -0.07 0.04 -0.05 25 6 -0.01 -0.02 -0.01 0.07 -0.01 -0.02 -0.05 0.01 0.00 26 6 -0.03 0.02 0.01 0.07 0.00 -0.02 -0.03 0.00 0.00 27 6 -0.04 0.01 0.03 0.04 0.01 -0.02 -0.03 0.00 0.00 28 1 -0.11 -0.10 0.02 -0.03 -0.09 0.04 0.05 0.12 -0.06 29 1 0.00 0.00 0.00 0.09 -0.01 -0.04 -0.06 0.02 0.02 30 1 -0.04 0.03 0.04 0.06 -0.02 -0.04 -0.02 0.01 -0.01 31 1 -0.07 0.04 0.04 0.04 0.02 0.00 -0.01 -0.02 -0.01 32 1 -0.07 -0.06 -0.05 0.12 -0.08 0.04 -0.05 0.05 -0.03 33 8 -0.03 -0.07 0.04 0.15 -0.09 0.04 -0.15 0.10 -0.08 34 8 0.01 0.04 -0.03 0.05 0.00 0.12 -0.08 -0.05 -0.07 35 8 0.02 -0.04 -0.02 0.09 -0.01 -0.04 -0.06 0.01 0.01 36 1 0.03 -0.07 -0.06 0.08 -0.02 -0.04 -0.08 -0.01 0.04 37 8 -0.04 0.07 -0.03 0.10 0.02 0.00 -0.04 -0.02 0.01 38 1 -0.04 0.02 -0.05 0.11 0.06 0.01 -0.05 -0.03 0.01 39 6 -0.11 0.01 -0.03 0.01 0.00 -0.03 0.02 -0.03 0.03 40 8 -0.11 0.13 -0.06 -0.02 0.01 -0.05 0.06 -0.08 0.07 41 8 -0.07 -0.06 -0.04 0.01 0.00 -0.02 0.02 -0.02 0.03 42 6 0.13 -0.04 0.01 0.00 -0.05 0.01 -0.03 0.05 -0.03 43 1 0.17 0.02 0.12 0.01 -0.01 0.07 -0.08 -0.01 -0.15 44 1 0.14 -0.22 -0.18 0.00 -0.09 -0.02 -0.03 0.16 0.04 45 1 0.26 -0.07 0.11 0.01 -0.09 0.02 -0.07 0.11 -0.07 46 6 0.03 -0.03 -0.02 0.00 0.01 -0.07 -0.01 -0.01 0.01 47 6 -0.02 -0.01 0.01 -0.01 0.07 0.07 -0.01 0.02 0.12 48 6 -0.03 0.02 -0.01 -0.02 0.07 0.11 0.05 0.05 0.08 49 6 -0.04 0.02 0.01 -0.03 -0.04 0.09 0.04 0.00 0.02 50 6 0.00 0.01 -0.02 -0.01 -0.03 0.08 -0.01 -0.01 -0.02 51 1 0.03 -0.08 0.00 -0.05 -0.01 -0.11 -0.01 -0.06 0.03 52 1 -0.01 0.00 -0.06 0.12 0.05 0.02 0.07 0.02 0.01 53 1 -0.04 0.01 0.01 0.09 -0.03 0.01 0.09 -0.03 0.02 54 1 0.01 0.01 -0.02 -0.09 -0.08 0.09 0.03 -0.03 -0.03 55 1 -0.03 -0.02 0.01 -0.05 0.16 0.10 -0.03 0.06 0.13 56 8 0.00 -0.01 0.00 0.08 0.12 -0.07 -0.02 0.02 0.04 57 8 -0.01 -0.02 0.02 0.00 -0.07 0.06 0.00 -0.03 0.11 58 8 -0.07 0.10 -0.02 -0.10 0.26 0.07 0.16 0.18 0.13 59 1 -0.06 0.11 -0.07 -0.07 0.35 -0.01 0.15 0.19 0.18 60 8 -0.06 0.05 0.00 -0.20 -0.14 -0.02 0.03 0.00 0.01 61 1 -0.04 0.07 -0.02 -0.06 -0.09 0.08 -0.03 -0.02 -0.02 62 6 0.07 -0.03 -0.04 -0.02 0.01 -0.07 0.05 0.00 -0.02 63 8 0.15 -0.03 -0.06 -0.02 -0.06 -0.04 0.11 0.00 -0.04 64 8 0.00 -0.04 -0.02 -0.01 0.06 -0.05 0.04 -0.01 -0.02 65 6 -0.10 -0.10 0.05 0.04 -0.05 0.09 -0.06 -0.05 0.04 66 1 -0.11 0.09 0.18 -0.05 -0.02 0.05 -0.11 0.08 0.10 67 1 -0.10 -0.27 -0.06 0.01 -0.01 0.25 -0.07 -0.17 0.02 68 1 -0.28 -0.16 0.12 0.18 -0.12 0.08 -0.14 -0.08 0.07 69 6 -0.01 0.01 0.00 0.01 0.00 -0.02 0.05 -0.01 -0.04 70 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.02 0.00 -0.02 71 6 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.01 72 6 0.04 0.01 0.01 -0.03 0.00 -0.01 -0.04 -0.01 0.00 73 6 0.00 0.01 0.01 0.02 -0.02 0.02 0.06 -0.04 0.04 74 1 0.00 0.01 0.00 0.04 0.00 -0.04 0.08 -0.01 -0.06 75 1 0.00 0.01 0.02 0.01 0.01 -0.01 0.01 -0.03 -0.03 76 1 0.07 -0.01 -0.03 -0.07 0.04 0.04 -0.11 0.08 0.09 77 1 0.01 0.02 0.03 0.07 -0.01 0.05 0.12 -0.04 0.06 78 1 0.00 0.02 0.00 0.01 0.04 -0.03 0.03 0.02 -0.04 79 8 -0.01 0.01 0.00 0.00 0.00 -0.04 0.03 -0.01 -0.06 80 8 0.01 0.01 0.00 0.00 0.03 0.02 0.02 0.03 0.02 81 1 0.01 0.01 0.00 -0.01 0.02 0.03 -0.03 0.04 0.03 82 8 0.01 0.02 0.00 0.00 -0.02 0.02 -0.01 -0.03 0.00 83 1 0.03 0.00 0.02 -0.04 0.01 -0.02 -0.11 0.09 -0.11 84 8 0.09 0.03 0.07 -0.10 -0.01 -0.09 -0.18 -0.07 -0.18 85 1 0.06 0.04 0.10 -0.04 0.04 -0.16 -0.09 -0.07 -0.29 86 6 0.00 0.01 0.00 -0.01 -0.01 -0.02 0.02 -0.02 -0.03 87 8 0.01 0.00 0.01 0.00 -0.04 -0.02 0.01 -0.05 -0.05 88 8 0.00 0.01 0.00 -0.03 0.00 -0.02 0.02 -0.02 -0.01 89 1 0.00 0.00 0.01 0.01 -0.04 -0.03 0.01 -0.04 -0.08 37 38 39 A A A Frequencies -- 211.8500 212.0045 217.1410 Red. masses -- 5.2121 3.8565 1.2205 Frc consts -- 0.1378 0.1021 0.0339 IR Inten -- 20.1047 2.0468 3.6914 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.01 -0.10 -0.02 0.02 0.01 -0.01 0.01 2 6 0.02 -0.01 -0.01 -0.03 0.04 0.06 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.01 0.02 0.02 0.00 0.01 0.00 4 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 5 6 0.03 0.01 0.00 -0.07 -0.02 -0.01 0.01 -0.02 0.01 6 1 0.00 0.01 -0.01 0.03 -0.04 0.07 0.00 -0.01 0.01 7 1 0.01 0.00 0.01 0.01 0.00 -0.02 -0.01 0.02 0.02 8 1 0.03 0.01 0.02 -0.08 -0.02 -0.07 0.01 -0.01 0.01 9 1 0.03 -0.01 0.00 0.00 0.03 0.02 0.00 0.00 -0.01 10 8 0.04 0.00 -0.01 -0.10 -0.02 0.06 0.00 -0.01 0.02 11 8 0.02 0.00 -0.03 -0.03 0.08 0.10 0.00 0.00 0.00 12 8 -0.03 0.00 0.04 0.06 -0.02 -0.09 0.01 0.00 -0.02 13 1 0.01 -0.03 0.07 -0.35 0.07 -0.27 -0.09 0.02 -0.06 14 8 -0.04 0.00 0.02 0.07 0.01 -0.08 0.00 0.01 -0.02 15 1 -0.15 0.06 -0.19 0.23 -0.10 0.21 0.12 -0.03 0.22 16 6 0.01 0.00 -0.02 -0.04 0.01 0.04 0.00 0.01 0.01 17 8 -0.01 0.00 0.00 0.03 0.00 0.00 0.01 0.02 0.00 18 8 -0.01 -0.02 -0.04 0.00 0.07 0.11 -0.01 0.00 0.00 19 6 -0.01 0.00 0.00 0.03 0.00 -0.04 -0.02 0.01 0.01 20 1 0.02 0.05 0.19 -0.03 -0.08 -0.33 0.08 0.15 0.50 21 1 -0.16 -0.13 -0.04 0.28 0.20 0.02 -0.42 -0.36 -0.09 22 1 0.10 0.07 -0.15 -0.15 -0.10 0.20 0.28 0.21 -0.41 23 6 0.00 0.00 -0.01 0.01 0.00 -0.05 0.00 0.00 -0.01 24 6 0.00 -0.02 0.02 0.04 -0.01 0.02 -0.01 0.00 -0.01 25 6 0.01 0.01 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 26 6 0.02 0.02 -0.01 0.02 -0.01 -0.01 -0.01 0.01 0.00 27 6 0.01 0.02 -0.01 0.01 0.00 -0.02 0.00 0.00 0.00 28 1 0.01 0.01 -0.02 -0.01 0.01 -0.02 0.00 0.00 -0.01 29 1 0.02 0.02 -0.03 0.02 -0.02 -0.01 0.00 0.01 0.00 30 1 0.03 0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 0.00 31 1 0.01 0.03 0.00 0.03 -0.02 -0.02 0.00 0.00 0.00 32 1 0.08 -0.04 0.05 0.07 -0.01 0.04 0.00 0.00 0.00 33 8 -0.02 0.01 -0.02 0.05 0.00 -0.02 -0.01 0.00 -0.01 34 8 -0.08 -0.11 0.08 0.00 -0.02 0.06 -0.01 0.00 0.00 35 8 0.04 0.01 -0.04 0.01 0.00 0.00 0.01 -0.01 0.00 36 1 -0.03 -0.03 0.05 -0.01 0.00 0.03 0.01 -0.02 -0.02 37 8 0.05 0.02 0.02 0.00 0.00 -0.05 -0.01 0.01 -0.01 38 1 0.02 0.00 0.05 0.06 0.07 -0.10 -0.04 -0.05 0.00 39 6 0.01 -0.01 0.00 0.06 -0.05 -0.03 0.00 -0.01 0.00 40 8 0.01 -0.02 0.00 0.06 -0.11 -0.02 0.00 -0.01 0.00 41 8 0.01 -0.01 0.00 0.06 -0.04 -0.02 0.00 -0.01 0.00 42 6 -0.01 0.00 -0.01 -0.08 -0.03 -0.05 -0.01 0.00 -0.01 43 1 -0.01 -0.01 -0.03 -0.12 -0.05 -0.10 -0.01 -0.01 -0.02 44 1 0.00 0.02 0.00 -0.07 0.08 0.03 0.00 0.01 0.00 45 1 -0.01 0.01 -0.02 -0.13 -0.03 -0.09 -0.01 0.00 -0.01 46 6 -0.06 0.03 0.02 0.00 0.02 0.00 0.00 0.00 0.00 47 6 -0.03 0.07 -0.02 0.03 0.01 -0.04 0.02 -0.01 -0.01 48 6 0.01 0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 49 6 0.01 -0.03 0.02 -0.02 -0.01 0.02 -0.01 0.00 0.01 50 6 -0.05 -0.01 0.07 -0.01 0.00 0.05 0.00 0.00 0.01 51 1 -0.07 -0.04 0.03 -0.03 0.02 -0.03 -0.01 0.00 -0.01 52 1 0.02 0.04 0.08 0.00 0.00 0.02 0.00 0.00 0.00 53 1 0.01 -0.01 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 54 1 -0.08 -0.02 0.07 -0.03 0.00 0.06 0.00 0.00 0.01 55 1 0.04 0.06 -0.02 0.03 0.01 -0.04 0.02 -0.01 -0.01 56 8 -0.08 0.04 0.03 0.06 0.02 -0.02 0.02 0.00 -0.01 57 8 -0.05 0.14 -0.08 0.02 -0.01 -0.05 0.02 -0.01 -0.01 58 8 0.01 -0.07 0.01 -0.10 -0.05 -0.04 -0.03 -0.01 -0.01 59 1 0.01 -0.05 0.03 -0.09 -0.04 -0.09 -0.03 -0.01 -0.03 60 8 0.07 -0.13 0.03 -0.04 -0.07 0.00 -0.02 -0.01 0.00 61 1 -0.05 -0.20 0.05 -0.04 -0.09 0.03 -0.02 -0.01 0.00 62 6 0.08 0.08 -0.03 0.02 0.03 0.01 0.00 0.00 0.01 63 8 0.20 0.10 -0.06 0.04 0.05 0.00 0.00 0.01 0.01 64 8 0.09 0.09 -0.03 0.02 0.04 0.01 0.00 0.00 0.01 65 6 -0.14 0.02 0.08 -0.03 0.03 0.00 -0.01 0.01 -0.01 66 1 -0.27 0.25 0.16 -0.05 0.07 0.01 0.00 0.01 -0.01 67 1 -0.17 -0.24 0.08 -0.04 -0.02 -0.01 0.00 0.00 -0.02 68 1 -0.24 -0.03 0.13 -0.06 0.04 0.01 -0.01 0.02 -0.01 69 6 -0.08 -0.02 -0.02 0.00 0.01 0.02 0.02 0.01 0.01 70 6 -0.03 -0.02 0.01 0.00 -0.01 0.01 0.01 0.00 0.00 71 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 72 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 73 6 -0.07 0.03 -0.06 -0.01 0.01 -0.02 0.02 0.00 0.00 74 1 -0.12 -0.02 0.01 -0.01 0.00 0.03 0.02 0.00 0.01 75 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 76 1 -0.01 -0.03 -0.02 0.01 -0.02 -0.02 0.00 0.00 0.00 77 1 -0.14 0.02 -0.09 -0.03 0.00 -0.03 0.02 -0.01 -0.01 78 1 -0.04 0.00 0.00 0.00 -0.02 0.02 0.01 -0.02 0.01 79 8 -0.06 -0.03 0.01 0.01 0.01 0.03 0.02 0.01 0.01 80 8 0.01 -0.05 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 81 1 0.03 -0.06 0.02 -0.01 0.00 -0.02 -0.01 0.02 -0.02 82 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.01 -0.01 0.01 0.01 -0.01 0.02 -0.02 0.01 -0.02 84 8 0.01 0.01 0.03 0.02 0.01 0.03 0.00 -0.02 0.00 85 1 0.00 0.06 0.05 0.01 0.02 0.04 0.00 -0.02 -0.01 86 6 0.01 -0.04 -0.02 -0.01 0.02 0.02 0.00 0.01 0.01 87 8 0.02 0.03 0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 88 8 0.09 -0.11 -0.04 -0.04 0.04 0.01 -0.03 0.04 0.02 89 1 -0.04 0.06 0.04 0.00 -0.01 0.02 0.01 -0.02 -0.01 40 41 42 A A A Frequencies -- 218.2971 221.6394 226.1059 Red. masses -- 2.4065 1.7737 1.5279 Frc consts -- 0.0676 0.0513 0.0460 IR Inten -- 32.7509 76.8998 65.7170 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.03 0.01 -0.01 -0.03 -0.04 0.00 2 6 0.00 0.01 0.03 0.01 -0.01 0.00 -0.02 -0.02 -0.04 3 6 0.01 0.00 0.02 0.00 -0.01 0.01 -0.02 0.01 -0.02 4 6 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 5 6 0.01 -0.02 0.01 0.02 -0.02 0.01 -0.04 -0.01 0.00 6 1 0.03 0.00 0.03 0.01 0.02 -0.01 -0.06 0.00 -0.03 7 1 0.01 0.04 0.02 0.00 0.03 0.03 -0.04 0.00 0.01 8 1 0.01 -0.02 0.00 0.03 -0.02 0.02 -0.04 -0.02 0.00 9 1 -0.01 0.02 0.04 -0.01 0.00 0.03 0.00 -0.02 -0.05 10 8 0.00 0.02 0.03 0.03 0.03 -0.02 -0.03 -0.03 -0.03 11 8 0.01 -0.01 0.03 0.01 -0.04 -0.01 -0.02 0.02 -0.02 12 8 0.01 0.00 0.00 0.01 0.01 0.06 0.04 0.01 0.01 13 1 -0.53 0.03 -0.19 -0.05 -0.02 0.06 0.76 -0.02 0.24 14 8 -0.04 0.01 -0.07 -0.07 0.01 -0.03 0.01 0.01 0.02 15 1 0.28 -0.07 0.61 0.30 -0.06 0.80 0.23 -0.07 0.47 16 6 -0.01 0.01 0.01 0.01 0.00 -0.02 -0.01 -0.01 0.00 17 8 0.01 0.01 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 0.00 18 8 -0.02 0.00 0.01 -0.01 -0.02 -0.04 0.01 0.01 -0.01 19 6 -0.01 -0.01 -0.04 0.00 -0.01 -0.04 0.00 0.01 0.01 20 1 0.01 0.01 0.03 -0.04 -0.07 -0.24 0.00 0.02 0.03 21 1 -0.06 -0.09 -0.06 0.16 0.12 0.00 -0.01 0.00 0.01 22 1 0.02 0.04 -0.12 -0.14 -0.08 0.12 0.02 0.01 0.00 23 6 0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 24 6 0.02 0.00 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 25 6 0.01 -0.01 0.01 -0.01 0.01 0.00 0.01 0.01 -0.01 26 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 27 6 0.02 -0.02 0.01 0.01 -0.01 0.02 -0.02 0.02 -0.02 28 1 0.01 -0.03 0.00 0.02 0.00 -0.02 -0.02 0.02 0.01 29 1 0.00 -0.04 -0.01 -0.01 0.01 0.01 0.02 0.01 -0.02 30 1 -0.01 0.02 0.05 0.01 0.01 0.00 0.01 -0.02 -0.04 31 1 0.03 -0.03 0.01 0.01 -0.01 0.02 -0.02 0.02 -0.02 32 1 0.01 0.00 0.02 -0.02 0.00 -0.01 0.03 -0.01 0.01 33 8 0.04 -0.01 0.02 -0.03 0.01 -0.01 0.01 0.00 0.00 34 8 0.04 0.01 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.02 35 8 -0.03 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 36 1 -0.02 0.04 0.03 0.01 -0.02 -0.02 0.00 0.00 0.01 37 8 -0.03 0.01 -0.04 0.01 0.00 0.01 0.03 -0.01 0.02 38 1 0.00 0.03 -0.08 0.03 0.05 0.00 0.00 -0.02 0.06 39 6 0.02 0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 40 8 0.00 0.01 -0.03 -0.01 0.03 0.01 0.01 -0.01 0.01 41 8 0.01 0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 0.01 42 6 -0.01 -0.02 0.01 0.02 0.01 0.01 0.00 0.01 0.00 43 1 0.00 0.00 0.04 0.03 0.01 0.02 -0.01 0.00 -0.02 44 1 -0.01 -0.03 0.01 0.02 -0.02 -0.01 0.00 0.02 0.00 45 1 -0.02 -0.04 0.01 0.04 0.01 0.02 0.00 0.02 -0.01 46 6 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 0.01 -0.01 47 6 -0.05 0.01 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.00 48 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 49 6 0.02 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 50 6 0.02 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 51 1 0.03 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.01 -0.02 52 1 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 53 1 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.01 0.01 -0.01 54 1 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 55 1 -0.06 0.01 0.03 0.05 0.00 -0.01 -0.04 0.00 0.00 56 8 -0.04 0.01 0.01 -0.02 -0.01 0.01 0.04 0.01 -0.02 57 8 -0.05 0.00 0.03 0.02 0.05 -0.03 -0.01 -0.07 0.02 58 8 0.08 0.03 0.03 -0.03 -0.01 -0.01 0.00 -0.01 0.00 59 1 0.07 0.01 0.07 -0.02 0.01 -0.02 0.00 -0.02 0.00 60 8 0.06 0.04 0.01 -0.03 -0.01 0.00 0.02 -0.02 0.00 61 1 0.03 0.03 -0.02 0.01 0.00 0.02 -0.02 -0.04 -0.01 62 6 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 63 8 -0.04 -0.03 -0.01 0.03 0.01 0.00 0.00 0.01 0.00 64 8 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 65 6 0.03 -0.02 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 66 1 0.05 -0.04 0.01 -0.04 0.03 0.01 -0.01 0.01 0.00 67 1 0.03 0.03 0.03 -0.02 -0.04 0.00 0.00 0.01 0.00 68 1 0.06 -0.04 0.01 -0.04 0.00 0.01 0.00 0.01 0.00 69 6 -0.07 -0.02 -0.02 0.04 0.01 0.01 -0.02 0.00 0.00 70 6 -0.03 0.02 -0.01 0.02 -0.02 0.01 -0.02 0.02 -0.01 71 6 -0.01 0.02 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 72 6 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.01 73 6 -0.04 0.01 0.01 0.02 0.00 -0.02 -0.02 0.00 0.02 74 1 -0.05 -0.01 -0.03 0.02 0.00 0.02 0.00 0.00 -0.01 75 1 -0.01 0.04 0.02 0.01 -0.04 -0.01 0.00 0.04 0.01 76 1 0.00 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.00 -0.03 77 1 -0.03 0.03 0.03 0.00 -0.02 -0.05 0.00 0.02 0.04 78 1 -0.04 0.07 -0.03 0.02 -0.05 0.02 -0.02 0.04 -0.02 79 8 -0.07 -0.02 -0.04 0.05 0.00 0.02 -0.03 0.00 -0.02 80 8 0.02 -0.01 0.03 -0.01 -0.01 -0.02 0.00 0.01 0.01 81 1 0.04 -0.05 0.06 -0.03 0.03 -0.04 0.02 -0.02 0.03 82 8 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.02 83 1 0.06 -0.05 0.06 -0.05 0.05 -0.06 0.04 -0.05 0.05 84 8 0.02 0.07 0.02 -0.03 -0.06 -0.02 0.03 0.06 0.01 85 1 0.01 0.06 0.04 -0.01 -0.05 -0.04 0.01 0.05 0.03 86 6 -0.01 -0.04 -0.03 0.01 0.02 0.01 -0.01 -0.01 -0.01 87 8 0.02 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 88 8 0.07 -0.10 -0.06 -0.02 0.04 0.04 0.00 -0.02 -0.03 89 1 -0.04 0.04 0.03 0.02 -0.02 -0.02 -0.02 0.01 0.02 43 44 45 A A A Frequencies -- 230.4769 269.4417 276.8854 Red. masses -- 5.0211 6.4799 4.8749 Frc consts -- 0.1571 0.2772 0.2202 IR Inten -- 18.5336 1.3802 14.2689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.02 0.05 -0.03 0.00 0.02 0.00 0.00 2 6 -0.03 0.00 -0.03 0.09 0.06 0.02 0.00 0.00 0.01 3 6 -0.02 0.02 -0.02 0.05 -0.02 0.03 0.00 -0.01 0.01 4 6 -0.03 0.02 0.00 0.03 -0.02 0.02 0.00 0.00 0.01 5 6 -0.07 -0.01 0.00 0.06 -0.01 0.01 0.02 0.00 0.01 6 1 -0.06 -0.01 -0.01 0.07 -0.01 0.03 0.01 -0.01 0.01 7 1 -0.05 -0.02 -0.01 0.08 0.03 0.02 0.00 0.00 0.01 8 1 -0.08 -0.01 -0.03 0.06 0.00 0.02 0.02 0.00 0.02 9 1 0.00 -0.01 -0.07 0.21 0.04 -0.01 0.00 0.00 0.01 10 8 -0.07 -0.05 0.00 0.05 -0.01 0.03 0.02 0.00 0.01 11 8 -0.03 0.05 0.01 0.06 0.23 0.08 -0.01 0.00 -0.01 12 8 0.02 0.01 -0.06 -0.03 -0.01 0.05 0.02 -0.01 0.01 13 1 0.62 0.02 0.11 0.33 -0.05 0.18 -0.05 -0.01 -0.01 14 8 0.06 0.01 0.01 -0.13 -0.01 0.04 0.00 0.00 0.00 15 1 0.11 -0.06 0.07 -0.15 0.11 0.08 -0.01 0.01 -0.03 16 6 -0.03 0.00 0.02 0.03 -0.02 -0.04 0.01 0.00 -0.01 17 8 0.00 0.01 0.01 0.01 0.00 -0.03 0.00 0.00 0.00 18 8 0.01 0.04 0.05 0.02 -0.03 -0.10 0.00 -0.01 -0.02 19 6 0.00 0.01 0.02 0.00 -0.02 -0.04 -0.01 -0.01 -0.01 20 1 0.02 0.05 0.12 -0.01 -0.03 -0.06 -0.01 -0.01 -0.01 21 1 -0.08 -0.05 0.00 0.01 -0.01 -0.04 -0.01 -0.02 -0.02 22 1 0.08 0.05 -0.06 -0.03 -0.01 -0.03 -0.02 0.00 -0.02 23 6 0.02 -0.01 0.01 -0.08 -0.03 -0.03 -0.03 0.01 -0.01 24 6 0.06 -0.01 0.02 -0.02 0.02 0.07 0.01 0.01 -0.01 25 6 0.02 -0.02 0.00 0.01 0.05 0.08 0.00 0.00 0.00 26 6 0.01 -0.01 -0.01 0.02 0.07 0.06 0.00 0.00 -0.02 27 6 -0.01 0.02 -0.03 0.00 0.07 0.02 -0.02 0.01 -0.01 28 1 -0.05 -0.03 0.07 -0.10 -0.07 -0.03 -0.01 0.02 -0.03 29 1 0.03 -0.03 -0.02 0.01 0.04 0.08 0.01 0.00 -0.01 30 1 -0.01 -0.04 -0.02 -0.02 0.08 0.11 0.00 -0.02 -0.03 31 1 -0.02 0.02 -0.03 -0.08 0.12 0.02 -0.03 0.01 0.00 32 1 0.02 -0.01 0.00 -0.04 0.00 0.05 0.00 0.00 -0.02 33 8 0.12 -0.07 0.04 -0.04 0.01 0.05 -0.05 0.03 -0.01 34 8 0.09 0.08 0.01 -0.01 0.03 0.05 0.02 0.00 -0.03 35 8 -0.02 0.00 0.02 -0.04 0.09 0.10 -0.07 0.00 0.08 36 1 -0.01 0.02 0.03 -0.07 0.13 0.19 -0.11 0.01 0.15 37 8 0.02 0.00 -0.01 0.01 0.15 -0.01 0.05 0.05 -0.01 38 1 0.00 -0.04 0.00 0.05 0.16 -0.07 0.06 0.08 0.00 39 6 0.02 0.01 -0.01 -0.04 -0.13 -0.08 -0.03 -0.02 0.00 40 8 0.01 0.00 -0.02 -0.01 -0.18 -0.07 -0.02 -0.03 0.02 41 8 0.02 0.01 -0.01 -0.01 -0.21 -0.11 -0.03 -0.03 0.01 42 6 -0.02 -0.01 0.01 -0.05 -0.11 -0.16 0.01 0.00 -0.03 43 1 -0.02 0.00 0.04 -0.09 -0.16 -0.23 0.01 -0.03 -0.07 44 1 -0.02 -0.01 0.02 -0.04 -0.05 -0.14 0.02 0.00 -0.05 45 1 -0.03 -0.04 0.00 -0.05 -0.06 -0.16 0.04 0.04 -0.02 46 6 0.00 -0.02 0.00 -0.02 -0.01 0.00 0.04 0.00 -0.01 47 6 0.00 0.07 0.00 -0.03 -0.01 0.01 0.07 0.00 -0.02 48 6 0.02 0.03 0.03 -0.02 0.01 -0.03 0.03 0.00 0.01 49 6 0.01 0.01 0.01 -0.02 0.04 -0.04 0.02 -0.01 0.03 50 6 0.03 0.00 -0.03 -0.03 0.04 0.00 0.03 -0.01 0.00 51 1 0.09 -0.02 0.09 -0.02 -0.03 0.01 0.02 0.03 -0.04 52 1 0.04 0.04 0.04 -0.07 0.01 -0.03 0.05 0.00 0.01 53 1 0.03 -0.02 0.03 -0.05 0.04 -0.02 0.06 -0.02 0.01 54 1 0.01 -0.01 -0.03 -0.06 0.08 0.01 0.05 -0.03 -0.01 55 1 0.13 0.04 -0.01 -0.04 -0.02 0.00 0.05 0.01 -0.02 56 8 -0.15 -0.02 0.07 -0.04 -0.01 0.01 0.09 0.01 -0.04 57 8 -0.02 0.27 -0.08 -0.02 -0.01 0.03 0.07 0.01 0.01 58 8 0.02 0.03 0.02 0.06 0.00 0.01 -0.08 -0.01 -0.04 59 1 0.03 0.07 0.02 0.05 -0.02 0.07 -0.09 -0.08 -0.14 60 8 -0.03 0.06 0.00 0.03 0.07 -0.01 -0.06 -0.01 -0.01 61 1 0.16 0.15 0.07 -0.04 0.04 -0.06 -0.03 0.01 -0.02 62 6 -0.03 -0.04 -0.02 -0.01 -0.01 -0.02 0.02 -0.02 0.04 63 8 -0.04 -0.06 -0.01 -0.01 -0.03 -0.01 -0.01 -0.01 0.04 64 8 -0.03 -0.05 -0.03 -0.01 -0.02 -0.02 0.01 0.00 0.05 65 6 0.04 -0.05 0.02 0.01 -0.02 0.01 0.00 -0.01 -0.06 66 1 0.07 -0.07 0.03 0.02 -0.02 0.02 0.02 -0.07 -0.09 67 1 0.05 0.02 0.03 0.01 0.00 0.01 0.01 -0.01 -0.10 68 1 0.07 -0.09 0.02 0.02 -0.04 0.01 -0.02 0.07 -0.08 69 6 -0.01 -0.01 -0.02 0.02 0.01 0.00 -0.04 -0.04 -0.01 70 6 0.01 -0.04 0.02 0.02 0.00 -0.01 -0.04 0.04 0.07 71 6 0.00 -0.02 0.02 0.01 -0.02 -0.01 0.02 0.14 0.09 72 6 0.00 -0.02 0.03 0.01 -0.02 -0.01 0.01 0.09 0.08 73 6 -0.01 0.04 -0.07 0.00 -0.01 0.00 0.04 0.05 0.04 74 1 -0.07 -0.02 0.02 0.01 0.01 0.00 0.00 -0.05 -0.04 75 1 -0.01 -0.06 0.00 0.00 -0.02 -0.01 0.00 0.12 0.10 76 1 -0.03 -0.02 0.06 0.01 -0.01 -0.01 -0.03 0.10 0.13 77 1 -0.09 -0.02 -0.16 0.02 -0.02 0.01 0.01 0.11 0.07 78 1 0.00 -0.07 0.05 0.03 -0.01 -0.02 -0.12 0.10 0.10 79 8 0.03 -0.02 0.04 0.02 0.01 0.00 -0.08 -0.03 -0.02 80 8 0.00 -0.06 -0.02 0.01 0.01 -0.01 0.04 -0.06 0.04 81 1 -0.01 -0.02 -0.06 -0.01 0.02 -0.01 0.05 -0.02 -0.01 82 8 -0.03 0.03 -0.05 0.00 -0.02 -0.01 0.07 0.22 -0.09 83 1 -0.05 0.10 -0.09 0.00 -0.03 0.00 -0.03 0.59 -0.31 84 8 -0.07 -0.13 -0.01 0.01 -0.02 0.00 -0.10 -0.12 0.06 85 1 -0.03 -0.09 -0.05 0.01 -0.03 0.00 -0.05 -0.09 0.00 86 6 0.03 -0.01 -0.01 0.01 0.02 0.01 -0.04 -0.07 -0.04 87 8 0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.04 0.00 88 8 0.06 -0.04 0.03 0.00 0.03 0.03 0.01 -0.12 -0.11 89 1 0.01 0.01 -0.02 0.02 -0.01 -0.02 -0.06 0.00 0.01 46 47 48 A A A Frequencies -- 279.6729 283.7902 287.8949 Red. masses -- 5.4130 6.5511 3.6546 Frc consts -- 0.2495 0.3109 0.1785 IR Inten -- 6.4176 10.8729 9.2177 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 0.02 -0.02 0.01 -0.03 0.02 -0.04 2 6 -0.06 -0.05 0.00 0.05 0.04 0.01 -0.03 -0.02 -0.01 3 6 -0.03 0.00 0.00 0.03 -0.01 0.02 -0.01 0.00 -0.03 4 6 -0.02 0.01 0.02 0.02 -0.01 0.01 -0.01 0.00 -0.04 5 6 0.01 -0.01 0.04 0.02 -0.01 0.01 -0.02 0.03 -0.05 6 1 -0.06 -0.02 0.00 0.04 -0.01 0.03 0.01 0.02 -0.04 7 1 -0.07 -0.01 0.04 0.05 0.02 0.01 -0.01 -0.03 -0.06 8 1 0.02 0.00 0.06 0.02 -0.01 0.00 -0.03 0.01 -0.06 9 1 -0.12 -0.04 0.02 0.12 0.02 -0.01 -0.10 0.00 0.02 10 8 0.02 -0.01 0.01 0.02 -0.01 0.02 -0.03 0.05 -0.05 11 8 -0.07 -0.14 -0.11 0.04 0.13 0.05 -0.02 -0.09 0.00 12 8 0.09 -0.02 0.01 -0.01 0.00 0.01 -0.03 0.01 0.00 13 1 -0.26 0.02 -0.12 0.10 -0.01 0.05 -0.03 -0.01 0.02 14 8 0.09 0.01 -0.01 -0.06 0.00 0.02 0.01 -0.01 -0.01 15 1 0.07 -0.06 -0.11 -0.08 0.05 0.01 0.05 -0.02 0.06 16 6 0.00 0.02 0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 17 8 -0.01 0.02 0.02 0.00 0.00 -0.01 0.01 -0.02 0.00 18 8 -0.02 -0.01 0.00 0.00 -0.01 -0.04 0.02 0.01 0.04 19 6 -0.03 -0.01 -0.03 0.01 0.00 -0.03 0.01 -0.01 0.11 20 1 -0.03 -0.02 -0.03 0.00 0.00 -0.04 0.02 -0.02 0.16 21 1 -0.03 -0.05 -0.04 0.02 -0.01 -0.04 -0.06 0.04 0.12 22 1 -0.06 0.03 -0.06 0.00 0.01 -0.04 0.06 -0.05 0.13 23 6 -0.03 0.01 0.01 -0.02 0.02 -0.04 0.01 -0.03 0.04 24 6 0.04 0.01 -0.01 0.01 -0.01 -0.03 -0.04 0.02 0.02 25 6 0.01 0.00 -0.03 0.00 -0.03 0.00 0.00 0.04 0.02 26 6 0.01 0.01 -0.08 0.00 -0.03 0.00 0.00 0.04 0.04 27 6 -0.07 0.00 -0.02 0.02 0.02 -0.02 -0.01 -0.02 0.05 28 1 -0.03 0.02 0.01 -0.01 0.03 -0.05 0.02 -0.03 0.02 29 1 0.05 0.01 -0.06 -0.01 -0.05 0.00 -0.01 0.05 0.04 30 1 0.02 -0.07 -0.15 -0.02 -0.01 0.04 0.01 0.05 0.03 31 1 -0.05 0.01 0.02 0.00 0.01 -0.06 0.01 -0.01 0.08 32 1 0.05 -0.02 -0.04 -0.01 0.02 -0.03 -0.04 0.00 0.01 33 8 -0.04 0.03 0.01 -0.01 0.01 -0.05 -0.03 0.01 0.05 34 8 0.02 -0.01 -0.02 0.03 -0.01 -0.06 -0.02 0.03 0.03 35 8 -0.15 -0.03 0.19 -0.05 0.00 0.02 0.08 0.02 -0.05 36 1 -0.25 -0.04 0.36 -0.07 0.03 0.07 0.12 0.00 -0.14 37 8 0.27 0.20 0.02 -0.10 -0.09 -0.06 0.03 0.06 0.06 38 1 0.24 0.33 0.12 -0.07 -0.13 -0.12 0.01 0.05 0.09 39 6 -0.01 -0.01 -0.01 -0.06 -0.01 0.04 0.05 -0.01 -0.05 40 8 0.00 -0.02 0.00 -0.04 -0.01 0.06 0.04 0.00 -0.07 41 8 -0.01 -0.03 -0.03 -0.05 0.01 0.10 0.05 -0.04 -0.11 42 6 -0.02 -0.01 0.00 0.07 0.03 -0.05 -0.08 -0.04 0.03 43 1 -0.02 -0.01 -0.01 0.08 -0.02 -0.13 -0.09 0.01 0.11 44 1 -0.02 0.00 0.01 0.09 0.01 -0.11 -0.09 -0.01 0.10 45 1 -0.02 -0.01 -0.01 0.14 0.13 0.00 -0.14 -0.13 -0.01 46 6 0.01 0.00 0.00 0.05 -0.01 0.01 -0.02 -0.01 0.00 47 6 0.01 0.02 0.00 0.09 0.06 -0.03 0.00 -0.01 0.00 48 6 0.01 0.01 0.02 0.05 0.02 0.05 -0.01 0.00 -0.03 49 6 0.01 -0.01 0.01 0.04 -0.02 0.04 -0.01 0.02 -0.02 50 6 0.02 -0.01 -0.01 0.06 -0.02 -0.01 -0.04 0.03 0.01 51 1 0.02 0.01 0.01 0.06 0.02 0.01 -0.03 -0.02 0.00 52 1 0.03 0.01 0.02 0.11 0.03 0.06 -0.04 0.00 -0.03 53 1 0.02 -0.02 0.01 0.11 -0.03 0.02 -0.03 0.03 -0.01 54 1 0.03 -0.02 -0.01 0.11 -0.05 -0.02 -0.05 0.04 0.02 55 1 0.04 0.03 0.00 0.17 0.06 -0.02 -0.03 -0.03 -0.01 56 8 0.00 0.01 0.01 0.07 0.03 0.01 -0.02 -0.02 0.00 57 8 0.00 0.03 -0.04 0.06 0.12 -0.10 0.01 0.01 0.04 58 8 0.00 0.02 0.02 -0.05 0.02 0.00 0.00 -0.03 -0.03 59 1 0.01 0.05 0.02 -0.05 0.02 -0.08 -0.02 -0.10 -0.03 60 8 -0.01 0.00 0.00 -0.08 -0.01 -0.01 0.01 0.01 -0.01 61 1 -0.02 0.00 -0.02 -0.03 0.03 -0.03 0.06 0.02 0.04 62 6 0.00 0.00 0.01 0.03 -0.04 0.04 0.00 0.00 -0.01 63 8 -0.01 -0.01 0.01 0.00 -0.03 0.04 0.00 0.00 -0.01 64 8 0.01 0.00 0.00 0.01 -0.04 0.04 -0.01 -0.01 -0.01 65 6 0.02 0.00 -0.02 0.00 -0.03 -0.05 0.00 0.00 0.01 66 1 0.06 -0.02 0.00 0.01 -0.08 -0.08 -0.01 0.00 0.01 67 1 0.03 0.02 -0.06 0.00 -0.04 -0.07 0.00 0.00 0.03 68 1 -0.02 0.00 -0.01 -0.01 0.04 -0.07 0.01 -0.02 0.01 69 6 0.00 0.00 0.00 0.00 -0.05 0.00 0.03 -0.03 -0.02 70 6 0.00 -0.02 -0.01 -0.01 -0.05 0.07 0.03 -0.01 0.07 71 6 -0.01 -0.05 -0.02 0.02 -0.05 0.05 0.05 -0.01 0.07 72 6 -0.01 -0.03 -0.03 -0.01 0.01 0.02 0.03 0.02 0.06 73 6 -0.02 -0.01 -0.03 -0.01 0.01 -0.03 0.03 0.00 0.04 74 1 -0.02 0.00 0.02 -0.03 -0.08 0.00 0.03 -0.07 -0.04 75 1 0.00 -0.05 -0.03 0.03 -0.10 0.00 0.05 -0.07 0.04 76 1 0.00 -0.04 -0.03 -0.05 -0.02 0.07 -0.01 0.01 0.11 77 1 -0.04 -0.04 -0.06 -0.08 -0.04 -0.10 0.04 -0.01 0.03 78 1 0.02 -0.05 -0.01 -0.06 -0.10 0.13 -0.03 -0.05 0.13 79 8 0.02 0.00 0.01 0.04 -0.06 0.03 0.06 -0.03 0.01 80 8 -0.03 0.01 -0.02 -0.12 -0.01 -0.04 -0.06 0.02 -0.03 81 1 -0.02 0.00 0.00 -0.12 0.07 -0.11 -0.15 0.16 -0.12 82 8 -0.05 -0.08 0.06 -0.13 -0.02 0.18 -0.04 0.05 0.07 83 1 -0.02 -0.25 0.15 -0.34 -0.09 0.07 -0.41 0.39 -0.30 84 8 0.03 0.10 -0.03 0.02 0.29 -0.09 0.00 0.12 -0.04 85 1 0.02 0.09 -0.02 0.03 0.23 -0.11 0.02 0.03 -0.07 86 6 0.01 0.01 0.01 -0.01 -0.06 -0.04 0.00 -0.04 -0.04 87 8 0.00 0.01 0.00 -0.01 -0.04 -0.04 0.00 -0.06 -0.06 88 8 0.00 0.02 0.02 0.02 -0.08 -0.07 0.02 -0.05 -0.04 89 1 0.01 0.00 0.00 -0.01 -0.04 -0.04 0.01 -0.06 -0.09 49 50 51 A A A Frequencies -- 292.1029 295.7550 299.5914 Red. masses -- 3.4441 4.8873 3.9888 Frc consts -- 0.1731 0.2519 0.2109 IR Inten -- 33.5272 7.7430 13.1148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.07 0.00 0.02 0.00 -0.04 0.04 -0.06 2 6 -0.01 0.01 0.01 -0.03 -0.03 0.00 0.00 0.01 0.03 3 6 0.02 -0.02 -0.03 -0.01 -0.03 0.01 0.03 -0.05 0.01 4 6 0.02 -0.03 -0.09 -0.01 0.00 0.00 0.01 -0.04 -0.07 5 6 -0.02 0.05 -0.11 -0.01 0.00 0.01 -0.02 0.03 -0.09 6 1 0.09 0.03 -0.03 -0.02 -0.02 0.01 0.08 -0.02 0.01 7 1 0.06 -0.05 -0.13 -0.03 -0.02 0.00 0.05 -0.06 -0.11 8 1 -0.03 0.01 -0.13 0.00 -0.02 0.02 -0.03 0.00 -0.11 9 1 -0.05 0.03 0.06 -0.02 -0.02 0.07 0.05 0.02 0.11 10 8 -0.04 0.10 -0.07 0.00 0.02 -0.01 -0.04 0.09 -0.04 11 8 0.01 -0.03 0.06 -0.05 -0.04 -0.11 -0.02 0.06 -0.04 12 8 -0.07 0.01 0.03 0.13 -0.03 0.08 0.07 -0.04 0.11 13 1 0.02 -0.05 0.10 -0.36 -0.03 -0.07 -0.27 -0.08 0.04 14 8 -0.04 -0.03 -0.01 0.04 -0.01 -0.01 -0.03 -0.04 -0.01 15 1 0.01 0.01 0.14 0.04 -0.05 -0.04 0.00 -0.01 0.08 16 6 0.02 -0.04 -0.02 0.00 0.01 0.01 0.00 -0.02 -0.01 17 8 0.03 -0.04 -0.03 -0.01 0.00 0.01 0.02 -0.03 -0.02 18 8 0.06 0.01 0.04 -0.01 0.00 0.02 0.03 0.02 0.06 19 6 0.02 -0.03 0.21 0.01 0.01 0.00 0.01 -0.02 0.16 20 1 0.06 -0.04 0.33 0.00 0.01 -0.03 0.05 -0.02 0.26 21 1 -0.14 0.07 0.24 0.03 0.02 0.00 -0.11 0.05 0.18 22 1 0.13 -0.09 0.23 0.01 0.00 0.01 0.11 -0.06 0.17 23 6 0.00 -0.01 0.01 -0.05 0.02 -0.02 -0.01 0.03 -0.05 24 6 0.01 0.00 0.00 -0.05 0.06 0.01 0.05 0.00 -0.01 25 6 0.01 -0.02 0.01 -0.02 0.13 -0.01 0.01 0.01 -0.03 26 6 0.01 0.00 0.03 -0.04 0.08 -0.05 0.00 0.00 -0.08 27 6 0.01 -0.03 0.05 -0.04 0.07 -0.06 -0.01 0.05 -0.08 28 1 0.04 0.00 -0.03 -0.08 0.01 0.00 -0.06 0.01 0.00 29 1 0.00 -0.04 0.01 0.02 0.21 0.02 0.05 0.03 -0.06 30 1 0.00 0.02 0.07 0.01 0.04 -0.13 0.01 -0.03 -0.11 31 1 0.02 -0.04 0.06 -0.02 0.10 -0.02 0.00 0.05 -0.08 32 1 -0.01 0.00 -0.01 -0.02 0.03 0.00 0.07 -0.01 0.00 33 8 -0.06 0.04 0.00 0.01 0.01 0.01 0.09 -0.03 -0.03 34 8 0.02 -0.02 -0.04 -0.03 0.11 0.09 0.02 0.00 0.03 35 8 -0.02 0.02 0.01 0.14 0.03 -0.04 -0.05 -0.02 0.08 36 1 -0.02 0.05 0.04 0.20 -0.06 -0.25 -0.12 -0.04 0.18 37 8 0.00 0.05 -0.02 -0.03 -0.08 0.10 0.03 -0.04 -0.04 38 1 0.01 0.01 -0.04 -0.05 0.00 0.17 0.03 0.02 -0.01 39 6 0.01 -0.01 -0.01 -0.05 -0.03 -0.01 -0.06 -0.01 0.03 40 8 0.01 -0.01 -0.02 -0.03 -0.06 0.01 -0.05 -0.04 0.05 41 8 0.01 -0.02 -0.03 -0.04 -0.05 0.01 -0.05 0.03 0.12 42 6 -0.02 -0.01 0.00 0.02 -0.02 -0.07 0.08 0.01 -0.08 43 1 -0.03 0.00 0.02 0.01 -0.06 -0.14 0.09 -0.05 -0.18 44 1 -0.02 0.00 0.02 0.03 -0.02 -0.10 0.10 -0.01 -0.16 45 1 -0.04 -0.04 -0.01 0.05 0.04 -0.05 0.17 0.13 -0.02 46 6 0.04 0.00 0.00 0.02 -0.01 0.06 -0.02 0.01 -0.01 47 6 0.04 0.03 -0.01 0.07 0.03 -0.02 -0.05 -0.02 0.01 48 6 0.03 0.01 0.04 0.02 0.06 -0.01 -0.03 -0.02 -0.03 49 6 0.03 -0.01 0.03 0.00 0.08 -0.01 -0.02 -0.01 -0.02 50 6 0.04 -0.02 -0.01 -0.03 0.08 0.10 -0.01 0.00 0.00 51 1 0.04 0.02 0.00 -0.04 -0.07 0.02 0.00 0.01 0.02 52 1 0.06 0.01 0.04 -0.05 0.06 0.02 -0.03 -0.02 -0.03 53 1 0.06 -0.03 0.01 0.02 0.11 -0.04 -0.05 0.01 -0.01 54 1 0.07 -0.03 -0.02 -0.02 0.14 0.10 -0.03 0.00 0.00 55 1 0.10 0.05 0.00 0.11 0.00 -0.03 -0.10 -0.04 0.01 56 8 0.06 0.02 -0.01 0.10 0.03 0.03 -0.07 -0.02 0.01 57 8 0.02 0.03 -0.07 0.05 0.03 -0.07 -0.04 -0.03 0.06 58 8 0.00 0.04 0.03 0.08 -0.01 0.02 -0.02 -0.03 -0.03 59 1 0.01 0.07 0.01 0.06 -0.06 0.07 -0.02 -0.02 -0.02 60 8 -0.04 0.00 -0.01 0.01 -0.01 -0.02 0.04 -0.01 0.01 61 1 -0.03 0.02 -0.03 -0.05 -0.05 0.01 -0.01 -0.04 0.00 62 6 0.02 -0.02 0.03 0.01 -0.06 0.00 -0.03 0.03 -0.04 63 8 0.01 -0.02 0.03 -0.03 -0.06 0.00 -0.02 0.03 -0.04 64 8 0.01 -0.02 0.04 -0.02 -0.15 -0.03 -0.01 0.03 -0.05 65 6 -0.01 -0.02 -0.04 0.03 -0.06 0.03 0.02 0.03 0.05 66 1 -0.01 -0.05 -0.06 0.05 -0.07 0.03 0.04 0.07 0.09 67 1 -0.01 -0.04 -0.05 0.03 -0.01 0.04 0.02 0.08 0.06 68 1 -0.02 0.04 -0.05 0.05 -0.09 0.03 0.02 -0.04 0.08 69 6 -0.03 0.00 0.02 -0.02 -0.01 0.01 0.01 0.01 -0.01 70 6 -0.04 0.00 -0.03 -0.03 0.00 0.00 0.03 0.00 0.01 71 6 -0.04 0.01 -0.04 -0.02 0.02 -0.01 0.02 -0.02 0.01 72 6 -0.03 0.00 -0.04 -0.03 0.02 -0.02 0.02 -0.01 0.02 73 6 -0.02 0.01 -0.04 -0.01 0.02 -0.03 0.00 -0.01 0.02 74 1 -0.03 0.03 0.04 -0.02 0.00 0.02 0.01 0.00 -0.02 75 1 -0.03 0.04 -0.02 -0.02 0.04 -0.01 0.02 -0.03 0.01 76 1 -0.01 -0.01 -0.06 -0.03 0.01 -0.02 0.02 0.00 0.02 77 1 -0.06 0.01 -0.05 -0.05 0.02 -0.04 0.04 -0.02 0.03 78 1 -0.01 0.02 -0.06 -0.04 0.02 -0.01 0.03 -0.01 0.01 79 8 -0.05 0.01 -0.01 -0.04 -0.01 0.00 0.03 0.00 0.00 80 8 0.02 -0.03 0.01 0.01 -0.04 0.00 0.00 0.03 0.00 81 1 0.12 -0.14 0.08 0.11 -0.11 0.04 -0.10 0.11 -0.04 82 8 0.00 -0.03 -0.02 -0.02 0.01 0.01 0.02 -0.01 -0.01 83 1 0.28 -0.35 0.30 0.19 -0.24 0.24 -0.18 0.26 -0.25 84 8 -0.01 -0.03 0.01 -0.03 0.00 -0.01 0.01 -0.01 0.00 85 1 -0.01 0.04 0.02 -0.02 0.03 -0.01 0.01 -0.06 0.01 86 6 -0.01 0.01 0.02 -0.01 -0.01 0.01 0.01 0.01 -0.01 87 8 -0.01 0.04 0.04 -0.01 0.02 0.02 0.01 -0.02 -0.02 88 8 -0.01 0.01 0.00 -0.01 -0.02 -0.02 0.01 0.01 0.02 89 1 -0.02 0.05 0.07 -0.03 0.03 0.04 0.02 -0.02 -0.04 52 53 54 A A A Frequencies -- 310.1623 313.5507 318.6633 Red. masses -- 3.7468 4.6516 5.0659 Frc consts -- 0.2124 0.2694 0.3031 IR Inten -- 25.2999 17.9062 20.1908 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 0.01 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.02 3 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 -0.02 0.04 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.04 0.01 6 1 0.01 0.00 0.00 0.00 -0.02 0.01 0.03 -0.02 0.04 7 1 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 8 1 0.00 0.00 -0.01 -0.01 -0.03 0.01 0.00 -0.10 0.03 9 1 0.00 0.00 0.00 0.05 0.00 0.03 0.12 0.05 0.06 10 8 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.05 -0.01 11 8 0.01 0.00 0.01 -0.02 0.05 -0.05 -0.03 0.18 -0.02 12 8 -0.02 0.00 -0.01 0.09 -0.02 0.06 0.16 -0.03 0.10 13 1 0.04 0.00 0.01 -0.18 -0.03 -0.02 -0.24 -0.03 -0.01 14 8 0.00 0.00 0.00 0.00 -0.01 0.01 -0.05 -0.01 0.06 15 1 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.10 0.06 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.09 19 6 0.00 0.00 0.01 0.01 0.00 0.01 0.01 -0.02 0.02 20 1 0.00 0.00 0.01 0.01 0.00 0.01 0.02 -0.02 0.05 21 1 -0.01 0.00 0.01 0.00 0.01 0.01 -0.02 0.01 0.03 22 1 0.00 0.00 0.00 0.01 -0.01 0.02 0.03 -0.03 0.03 23 6 0.01 0.00 0.00 -0.02 0.01 0.01 -0.06 0.04 0.02 24 6 0.01 -0.01 0.00 0.00 -0.01 0.02 -0.03 -0.06 -0.04 25 6 0.00 -0.02 -0.01 -0.01 0.02 0.00 -0.07 -0.08 -0.04 26 6 0.01 -0.01 0.00 -0.03 0.02 -0.02 -0.08 -0.03 0.00 27 6 0.01 -0.01 0.00 -0.03 0.05 -0.05 -0.11 0.07 -0.06 28 1 0.01 0.00 -0.01 -0.07 0.00 0.06 -0.12 0.07 0.12 29 1 0.00 -0.03 -0.01 0.02 0.04 -0.01 -0.06 -0.09 -0.05 30 1 0.00 -0.01 0.01 -0.03 -0.01 -0.04 -0.10 -0.08 -0.03 31 1 0.01 -0.02 0.00 -0.05 0.06 -0.05 -0.17 0.06 -0.12 32 1 0.02 -0.01 0.00 0.00 -0.01 0.02 -0.05 -0.03 -0.03 33 8 0.00 0.00 -0.01 0.06 -0.04 0.02 0.01 -0.07 -0.01 34 8 0.00 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.03 -0.03 35 8 -0.03 -0.01 0.01 0.04 0.00 -0.02 -0.07 -0.11 -0.04 36 1 -0.03 0.00 0.02 0.00 -0.03 0.01 -0.05 -0.12 -0.08 37 8 0.01 0.01 -0.02 -0.02 -0.03 0.04 -0.02 0.01 0.03 38 1 0.02 0.01 -0.03 -0.01 0.04 0.06 0.03 0.15 0.03 39 6 0.00 0.01 0.00 0.01 0.00 -0.01 0.08 0.05 -0.01 40 8 0.00 0.01 0.00 0.02 0.01 0.00 0.11 0.10 0.00 41 8 0.00 0.01 0.01 0.01 -0.01 -0.02 0.09 -0.03 -0.12 42 6 0.00 0.01 0.01 -0.02 0.00 0.02 -0.10 0.07 0.18 43 1 0.01 0.01 0.01 -0.03 0.01 0.04 -0.13 0.15 0.30 44 1 0.00 0.00 0.01 -0.02 0.02 0.04 -0.12 0.14 0.31 45 1 0.00 0.01 0.01 -0.04 -0.02 0.01 -0.24 -0.10 0.09 46 6 0.00 0.01 0.02 -0.04 -0.03 -0.10 0.01 0.01 0.03 47 6 -0.03 -0.03 0.02 -0.05 0.00 0.00 0.02 0.00 0.00 48 6 -0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 49 6 -0.01 0.00 -0.02 -0.02 -0.02 0.00 0.01 0.00 0.00 50 6 0.01 0.00 0.00 -0.06 -0.03 -0.04 0.02 0.00 0.00 51 1 0.01 0.01 0.02 -0.06 -0.01 -0.12 0.02 0.01 0.04 52 1 -0.03 -0.02 -0.02 -0.02 -0.02 -0.01 0.02 0.01 0.01 53 1 -0.03 0.01 -0.02 -0.04 -0.06 0.03 0.02 0.00 -0.01 54 1 0.02 0.02 0.00 -0.13 -0.06 -0.03 0.06 0.01 -0.01 55 1 -0.04 -0.02 0.02 -0.05 0.06 0.02 0.03 -0.01 -0.01 56 8 0.00 0.00 0.02 -0.04 -0.02 -0.10 0.02 0.01 0.03 57 8 -0.03 -0.08 0.00 -0.04 -0.01 -0.01 0.02 0.01 0.00 58 8 0.02 0.01 0.02 0.08 0.05 0.06 -0.03 -0.01 -0.02 59 1 0.02 0.05 0.05 0.10 0.14 0.15 -0.04 -0.04 -0.06 60 8 0.03 0.00 0.00 0.00 0.02 0.02 -0.01 0.01 -0.01 61 1 -0.07 -0.03 -0.05 0.04 0.05 0.02 -0.09 -0.01 -0.08 62 6 -0.01 0.02 -0.03 0.03 -0.02 0.07 -0.01 0.00 -0.01 63 8 -0.02 0.03 -0.04 0.07 -0.08 0.10 -0.02 0.02 -0.02 64 8 -0.01 -0.03 -0.06 0.03 0.18 0.18 0.00 -0.05 -0.05 65 6 0.01 0.04 0.07 -0.06 -0.09 -0.23 0.02 0.03 0.06 66 1 0.02 0.09 0.11 -0.10 -0.23 -0.36 0.04 0.06 0.10 67 1 0.01 0.07 0.09 -0.06 -0.25 -0.31 0.02 0.07 0.07 68 1 0.03 -0.05 0.09 -0.13 0.18 -0.31 0.03 -0.04 0.08 69 6 0.01 0.01 -0.04 -0.01 0.01 -0.02 0.00 -0.01 0.01 70 6 0.02 0.02 0.07 0.02 0.01 0.02 -0.01 0.00 0.00 71 6 0.03 0.12 0.04 0.01 0.03 0.01 0.00 -0.01 0.00 72 6 0.00 0.03 -0.04 0.00 -0.01 -0.02 0.00 0.01 0.01 73 6 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.01 0.00 0.01 74 1 -0.03 -0.03 -0.04 -0.03 0.00 -0.01 0.02 0.00 0.01 75 1 0.05 0.08 -0.02 0.02 0.02 -0.01 -0.01 -0.01 0.01 76 1 0.00 -0.02 -0.04 0.02 -0.03 -0.04 -0.01 0.02 0.02 77 1 0.03 0.06 0.01 -0.01 0.01 -0.02 0.00 0.00 0.01 78 1 -0.08 -0.02 0.16 -0.01 -0.01 0.04 0.00 0.01 -0.01 79 8 0.02 0.03 0.07 0.01 0.02 0.03 0.00 -0.01 -0.01 80 8 0.05 -0.13 -0.16 0.02 -0.04 -0.06 -0.01 0.01 0.02 81 1 0.38 -0.19 -0.23 0.08 -0.02 -0.09 -0.01 -0.01 0.04 82 8 -0.11 0.17 0.14 -0.03 0.03 0.05 0.01 0.00 -0.02 83 1 0.12 -0.37 0.51 -0.09 0.01 0.03 0.08 -0.06 0.05 84 8 -0.01 -0.06 0.00 0.03 -0.02 0.02 -0.01 0.01 -0.01 85 1 0.00 -0.01 0.00 0.02 0.04 0.03 -0.01 0.00 -0.02 86 6 0.01 0.01 -0.04 0.01 0.01 -0.01 0.00 -0.01 0.00 87 8 0.00 -0.09 -0.07 0.00 -0.03 -0.03 0.00 0.01 0.01 88 8 0.00 0.02 0.03 0.00 0.02 0.03 0.00 -0.01 -0.02 89 1 0.04 -0.09 -0.16 0.02 -0.03 -0.06 -0.01 0.01 0.02 55 56 57 A A A Frequencies -- 328.0656 335.1749 340.6197 Red. masses -- 1.9842 5.1754 3.6601 Frc consts -- 0.1258 0.3426 0.2502 IR Inten -- 106.9507 15.3031 4.0689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.04 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 -0.03 -0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.04 0.02 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.05 0.03 0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.05 -0.04 0.05 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.11 0.01 -0.04 -0.01 0.00 0.00 7 1 0.00 0.00 0.00 -0.10 0.00 0.04 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.04 -0.11 0.10 0.00 0.00 0.00 9 1 0.01 0.00 0.00 -0.07 -0.02 0.00 -0.01 0.00 0.00 10 8 0.00 0.00 0.00 -0.02 0.03 -0.07 0.00 0.00 0.00 11 8 0.00 0.00 -0.01 -0.04 -0.06 -0.06 0.00 -0.01 0.00 12 8 0.01 0.00 0.01 0.12 0.01 0.03 0.00 0.00 0.00 13 1 -0.03 -0.01 0.00 -0.30 0.03 -0.11 0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.03 0.02 0.06 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 -0.02 0.00 -0.07 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 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.01 0.01 -0.01 -0.06 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 0.00 21 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 23 6 0.00 -0.01 0.00 -0.04 0.02 0.00 0.00 0.01 -0.01 24 6 0.00 0.01 0.00 0.10 -0.03 0.09 0.01 -0.02 0.02 25 6 0.00 0.02 0.00 0.12 0.03 0.09 0.01 -0.02 0.01 26 6 0.00 0.01 0.00 0.00 0.03 0.06 0.00 -0.01 0.01 27 6 0.00 0.01 -0.01 -0.03 0.02 0.00 0.00 -0.01 0.00 28 1 -0.01 -0.01 0.01 -0.04 0.00 -0.01 0.00 0.00 -0.01 29 1 0.01 0.03 0.00 0.13 -0.04 0.00 0.01 -0.03 -0.01 30 1 0.00 0.01 -0.01 -0.07 -0.04 0.08 -0.01 -0.01 0.02 31 1 0.00 0.02 0.00 -0.02 0.05 0.03 0.01 -0.02 -0.01 32 1 -0.01 0.01 -0.01 0.08 -0.02 0.09 0.04 -0.01 0.04 33 8 0.01 -0.01 0.01 -0.06 0.07 0.06 0.01 0.00 -0.01 34 8 0.01 0.02 -0.01 0.11 -0.14 -0.05 -0.02 -0.06 0.03 35 8 0.01 0.02 0.01 0.08 0.19 -0.06 0.00 0.00 -0.02 36 1 0.02 0.02 -0.01 -0.02 0.28 0.26 -0.04 0.00 0.06 37 8 -0.01 -0.01 0.01 -0.09 -0.08 0.06 0.00 0.01 0.00 38 1 -0.01 0.00 0.01 -0.05 -0.02 0.02 0.01 0.01 -0.01 39 6 -0.01 -0.01 0.00 -0.03 -0.02 -0.01 0.00 0.01 0.00 40 8 -0.01 -0.01 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 41 8 -0.01 -0.01 0.00 -0.02 -0.06 -0.03 0.01 0.02 0.02 42 6 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 0.00 0.00 0.00 43 1 0.00 -0.01 -0.02 -0.02 -0.03 -0.05 0.00 0.00 -0.01 44 1 0.00 -0.01 -0.02 -0.01 0.00 -0.02 0.01 0.00 0.00 45 1 0.01 0.00 -0.01 -0.01 0.00 -0.02 0.01 0.01 0.00 46 6 -0.02 0.00 -0.03 0.07 0.01 -0.02 0.00 0.00 0.01 47 6 0.01 -0.01 0.01 -0.02 -0.01 0.02 -0.03 0.01 0.00 48 6 0.02 -0.02 -0.02 0.02 -0.06 0.05 -0.03 0.01 0.00 49 6 0.00 -0.01 0.01 0.05 -0.07 0.00 -0.01 0.02 -0.03 50 6 -0.02 -0.01 -0.02 0.13 -0.08 -0.10 0.01 0.01 0.00 51 1 0.00 0.01 -0.01 0.15 0.08 0.04 -0.01 -0.01 0.00 52 1 0.03 -0.02 -0.02 0.11 -0.06 0.02 -0.04 0.02 0.01 53 1 0.00 -0.03 0.03 0.07 -0.09 0.00 -0.01 0.03 -0.05 54 1 -0.04 -0.04 -0.02 0.12 -0.09 -0.10 0.00 0.05 0.01 55 1 -0.04 -0.03 0.00 -0.01 0.00 0.03 -0.01 0.02 0.01 56 8 -0.06 -0.04 -0.01 -0.03 -0.02 0.01 0.02 0.03 0.00 57 8 0.03 0.05 0.10 -0.03 0.01 0.01 -0.03 -0.02 -0.03 58 8 -0.05 -0.03 -0.05 -0.10 0.02 0.00 0.00 0.01 0.02 59 1 -0.07 -0.13 -0.13 -0.07 0.11 -0.11 0.02 0.09 0.06 60 8 -0.01 -0.02 0.01 -0.03 0.08 -0.02 0.02 0.05 -0.02 61 1 0.19 0.06 0.13 -0.24 0.05 -0.29 -0.31 -0.06 -0.24 62 6 -0.01 0.02 0.00 -0.01 0.03 -0.01 0.01 -0.02 0.01 63 8 0.01 0.01 0.00 -0.01 0.05 -0.02 0.00 -0.02 0.01 64 8 0.00 0.06 0.02 0.00 0.03 -0.02 0.01 -0.02 0.00 65 6 -0.02 0.01 -0.01 -0.01 0.06 0.05 0.00 -0.02 -0.01 66 1 -0.03 0.01 -0.02 -0.03 0.09 0.06 0.00 -0.04 -0.02 67 1 -0.02 -0.01 -0.02 -0.01 0.07 0.09 0.00 -0.03 -0.02 68 1 -0.02 0.03 -0.02 0.02 0.01 0.06 0.00 -0.01 -0.02 69 6 0.04 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.04 70 6 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.01 -0.05 0.08 71 6 0.01 -0.02 0.02 0.00 0.00 -0.01 -0.02 0.00 0.00 72 6 0.03 0.01 0.06 0.00 -0.01 -0.01 -0.05 0.04 0.01 73 6 0.06 0.00 0.08 -0.01 0.00 -0.01 -0.03 0.02 -0.04 74 1 0.08 -0.01 -0.01 -0.02 0.01 0.00 -0.07 -0.10 -0.05 75 1 -0.02 -0.07 0.04 0.00 0.00 -0.01 0.00 0.03 -0.02 76 1 -0.01 0.05 0.12 0.01 -0.01 -0.02 -0.05 -0.01 0.01 77 1 0.07 -0.01 0.08 -0.01 0.00 -0.01 -0.02 0.02 -0.04 78 1 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.07 -0.15 0.09 79 8 0.02 -0.02 -0.05 0.00 0.01 0.00 0.06 0.02 0.17 80 8 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.11 0.08 0.11 81 1 0.09 -0.11 0.08 0.01 0.01 -0.03 -0.28 0.14 0.11 82 8 -0.02 0.04 -0.05 -0.01 -0.01 0.02 0.09 0.02 -0.15 83 1 0.45 -0.53 0.49 -0.09 0.06 -0.07 0.51 -0.20 0.20 84 8 -0.04 0.02 -0.06 0.01 -0.01 0.01 -0.03 0.05 0.05 85 1 0.02 0.03 -0.13 0.00 -0.04 0.02 -0.04 0.10 0.06 86 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.02 0.00 -0.07 87 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.14 88 8 0.01 -0.02 -0.03 0.00 0.01 0.01 0.02 0.00 0.01 89 1 -0.01 0.01 0.00 0.01 0.00 0.00 0.09 -0.17 -0.25 58 59 60 A A A Frequencies -- 345.0314 348.5841 368.4967 Red. masses -- 5.4928 2.9292 4.4123 Frc consts -- 0.3853 0.2097 0.3530 IR Inten -- 2.9231 44.7149 6.0923 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.18 -0.02 0.01 0.01 0.00 0.01 0.02 0.00 2 6 0.05 -0.04 -0.03 0.01 0.00 -0.01 0.00 -0.01 -0.03 3 6 0.03 -0.10 -0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01 4 6 0.07 -0.09 -0.05 0.01 -0.01 0.00 0.00 -0.02 0.00 5 6 0.10 0.11 -0.06 0.01 0.01 0.00 0.01 0.01 0.00 6 1 0.10 -0.06 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.02 7 1 0.10 -0.05 -0.04 0.01 0.00 0.00 -0.01 -0.02 0.00 8 1 0.11 0.30 -0.14 0.01 0.02 -0.01 0.01 0.03 -0.01 9 1 0.14 -0.06 -0.03 0.02 0.00 0.00 0.03 -0.01 -0.02 10 8 0.07 -0.09 0.06 0.01 0.00 0.00 0.01 -0.01 -0.01 11 8 0.02 0.06 -0.11 0.00 0.02 -0.01 -0.01 0.02 -0.05 12 8 -0.10 -0.08 0.06 0.00 -0.01 0.01 0.03 -0.02 0.03 13 1 0.23 -0.16 0.21 -0.02 -0.01 0.01 -0.03 -0.03 0.02 14 8 0.02 -0.08 -0.18 0.00 -0.01 -0.01 0.00 -0.02 -0.02 15 1 0.14 -0.15 0.06 0.00 -0.01 0.00 0.01 -0.03 -0.02 16 6 -0.02 0.13 0.07 0.00 0.01 0.00 0.00 0.02 0.01 17 8 -0.05 0.01 0.06 0.00 0.00 0.01 -0.01 0.00 0.01 18 8 -0.08 0.03 0.23 -0.01 0.00 0.01 -0.01 0.00 0.03 19 6 -0.02 0.03 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 -0.04 0.05 -0.08 0.00 0.00 -0.01 -0.01 0.01 -0.01 21 1 0.04 -0.01 -0.05 0.01 0.00 -0.01 0.00 -0.01 -0.01 22 1 -0.05 0.05 -0.04 0.00 0.00 -0.01 -0.02 0.01 -0.01 23 6 -0.04 0.01 0.02 -0.03 -0.01 0.03 0.03 0.04 -0.04 24 6 0.02 -0.04 0.02 -0.01 0.04 -0.04 -0.02 -0.03 0.05 25 6 0.02 0.02 0.01 0.01 0.05 -0.01 -0.05 -0.12 0.07 26 6 -0.03 0.03 -0.01 0.00 0.02 -0.03 -0.08 -0.03 0.13 27 6 -0.03 0.07 -0.05 -0.01 0.02 0.00 -0.04 0.01 -0.02 28 1 -0.08 0.00 0.05 -0.01 0.01 0.03 0.03 0.07 -0.02 29 1 0.05 0.02 -0.03 0.01 0.07 0.00 -0.10 -0.18 0.06 30 1 -0.05 -0.02 -0.03 0.02 0.02 -0.05 -0.16 -0.09 0.17 31 1 -0.09 0.11 -0.05 -0.03 0.06 0.03 -0.07 -0.07 -0.14 32 1 0.02 -0.05 0.02 -0.08 0.01 -0.10 -0.03 0.08 0.14 33 8 -0.01 -0.02 0.02 -0.04 0.01 0.03 0.05 0.01 -0.05 34 8 0.00 -0.08 -0.02 0.06 0.11 -0.08 0.00 -0.05 0.02 35 8 0.00 0.03 0.00 -0.01 0.03 0.05 0.00 -0.05 -0.10 36 1 -0.10 0.03 0.19 0.08 0.04 -0.11 0.09 0.01 -0.20 37 8 -0.04 -0.04 0.04 -0.03 -0.05 0.00 0.00 0.15 0.11 38 1 -0.08 -0.06 0.09 -0.04 -0.06 0.00 0.02 0.20 0.10 39 6 -0.01 0.00 0.00 -0.02 -0.02 0.00 0.03 0.02 -0.02 40 8 0.03 0.03 0.02 0.00 0.01 0.01 -0.02 -0.06 -0.05 41 8 0.00 -0.07 -0.07 -0.02 -0.06 -0.06 0.03 0.10 0.09 42 6 -0.04 0.03 0.07 -0.02 0.01 0.03 0.03 -0.06 -0.11 43 1 -0.05 0.05 0.10 -0.02 0.02 0.05 0.04 -0.08 -0.15 44 1 -0.04 0.05 0.11 -0.02 0.01 0.04 0.04 -0.07 -0.15 45 1 -0.08 -0.02 0.04 -0.03 -0.01 0.02 0.07 0.00 -0.08 46 6 0.01 0.00 0.00 0.02 0.00 -0.03 -0.02 -0.02 -0.02 47 6 0.00 0.01 0.01 0.02 -0.04 -0.01 0.05 -0.06 -0.04 48 6 0.00 -0.01 0.02 0.03 -0.05 0.02 0.03 -0.05 0.00 49 6 0.02 -0.02 -0.01 0.02 -0.06 0.06 0.00 -0.02 0.03 50 6 0.04 -0.02 -0.03 0.03 -0.04 -0.02 -0.02 -0.03 -0.02 51 1 0.03 0.02 0.01 0.06 0.04 0.00 -0.03 0.02 -0.03 52 1 0.03 -0.01 0.01 0.06 -0.06 -0.02 0.03 -0.07 -0.05 53 1 0.03 -0.02 -0.02 -0.01 -0.07 0.10 -0.01 -0.07 0.08 54 1 0.04 -0.01 -0.03 0.05 -0.13 -0.04 -0.06 -0.05 -0.02 55 1 0.00 0.01 0.01 0.05 -0.02 0.00 0.10 -0.04 -0.02 56 8 0.00 0.00 0.00 -0.01 -0.05 -0.01 -0.01 -0.09 -0.03 57 8 0.00 0.01 0.00 0.00 -0.04 -0.05 0.04 -0.02 -0.06 58 8 -0.04 0.01 0.00 0.05 0.03 0.03 0.09 0.05 0.03 59 1 -0.03 0.03 -0.04 0.07 0.09 0.05 0.09 0.07 0.07 60 8 -0.01 0.07 -0.02 -0.02 -0.14 0.05 -0.11 0.09 0.01 61 1 -0.27 0.00 -0.25 0.63 0.08 0.50 0.39 0.31 0.20 62 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 63 8 0.00 0.01 0.00 -0.01 0.06 -0.02 0.00 0.06 -0.01 64 8 0.01 -0.01 -0.01 -0.01 0.03 -0.01 0.01 0.00 -0.02 65 6 0.00 0.01 0.01 0.00 0.07 0.04 -0.01 0.07 0.05 66 1 0.00 0.02 0.02 0.00 0.10 0.06 -0.02 0.11 0.07 67 1 0.00 0.01 0.02 0.00 0.08 0.05 -0.01 0.08 0.07 68 1 0.00 0.00 0.02 0.01 0.02 0.06 0.00 0.02 0.06 69 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.02 0.02 70 6 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.00 0.01 71 6 0.00 0.00 0.00 -0.02 0.02 -0.01 0.01 0.02 0.00 72 6 0.00 0.00 0.00 -0.03 0.02 -0.03 0.01 0.01 -0.02 73 6 0.00 0.00 0.00 -0.03 0.01 -0.04 0.01 0.00 -0.03 74 1 0.00 0.01 0.00 -0.05 -0.03 -0.01 0.00 -0.01 0.03 75 1 0.00 0.00 0.00 0.00 0.06 -0.03 0.01 0.02 0.00 76 1 0.00 0.00 0.00 -0.01 -0.01 -0.06 0.01 -0.01 -0.03 77 1 0.00 0.00 0.00 -0.03 0.02 -0.03 -0.03 0.02 -0.02 78 1 0.00 0.01 -0.01 0.02 -0.05 0.02 -0.01 -0.01 0.02 79 8 0.00 0.00 -0.01 0.00 0.02 0.08 0.00 -0.01 0.01 80 8 0.01 0.00 -0.01 -0.02 0.01 0.03 -0.03 0.02 0.01 81 1 0.01 -0.01 0.00 -0.09 0.05 0.02 -0.06 0.04 0.01 82 8 0.00 0.00 0.01 0.03 -0.01 -0.02 0.01 0.02 0.00 83 1 -0.03 0.01 -0.02 0.04 0.05 -0.04 0.04 0.00 0.02 84 8 0.00 0.00 0.00 0.02 0.02 0.04 0.02 0.01 0.00 85 1 0.00 -0.01 -0.01 -0.02 0.02 0.09 0.01 -0.01 0.01 86 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.03 0.02 87 8 0.00 0.01 0.01 -0.01 -0.05 -0.05 -0.02 0.02 0.03 88 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.03 89 1 -0.01 0.01 0.02 0.03 -0.06 -0.09 -0.03 0.01 0.06 61 62 63 A A A Frequencies -- 375.6662 383.5342 385.2404 Red. masses -- 4.8946 5.0480 5.2804 Frc consts -- 0.4070 0.4375 0.4617 IR Inten -- 20.3937 2.3009 16.4004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.01 0.04 0.06 -0.01 0.04 0.06 -0.01 2 6 0.02 0.00 -0.01 -0.06 0.02 0.12 -0.08 0.03 0.16 3 6 0.01 0.02 -0.01 -0.04 -0.01 0.09 -0.05 0.00 0.12 4 6 0.00 0.01 0.00 -0.02 0.02 0.01 -0.02 0.03 0.02 5 6 -0.02 -0.02 0.00 0.03 0.06 0.00 0.03 0.07 0.00 6 1 0.00 0.02 -0.02 0.01 -0.07 0.15 0.02 -0.09 0.21 7 1 0.01 0.01 0.00 -0.01 0.02 0.01 -0.01 0.04 0.01 8 1 -0.03 -0.07 0.00 0.05 0.15 0.03 0.05 0.18 0.04 9 1 0.01 0.00 -0.02 -0.10 0.02 0.13 -0.13 0.04 0.18 10 8 -0.02 0.01 -0.02 0.04 0.01 0.12 0.04 0.02 0.16 11 8 0.03 -0.01 0.02 -0.08 -0.03 0.02 -0.10 -0.04 0.03 12 8 0.01 0.02 -0.01 -0.07 -0.04 -0.03 -0.10 -0.04 -0.04 13 1 -0.05 0.02 -0.03 0.22 0.03 0.01 0.28 0.05 0.00 14 8 -0.02 0.01 0.03 0.06 0.02 -0.05 0.08 0.04 -0.06 15 1 -0.03 0.04 0.01 0.11 -0.08 -0.01 0.14 -0.09 -0.01 16 6 -0.01 -0.01 0.01 0.03 -0.01 -0.06 0.04 -0.02 -0.09 17 8 0.00 0.01 0.00 0.03 -0.04 -0.07 0.04 -0.06 -0.10 18 8 0.00 0.01 0.01 0.01 -0.03 -0.11 0.02 -0.04 -0.15 19 6 0.00 0.01 0.00 0.04 -0.03 0.02 0.06 -0.05 0.04 20 1 0.00 0.00 0.00 0.05 -0.04 0.04 0.07 -0.05 0.07 21 1 -0.01 0.00 0.00 0.00 0.04 0.05 0.00 0.06 0.07 22 1 0.00 0.01 -0.01 0.08 -0.08 0.07 0.11 -0.11 0.10 23 6 0.00 -0.05 0.03 -0.03 0.04 -0.02 -0.04 0.02 -0.02 24 6 0.02 -0.02 0.01 0.01 0.02 -0.01 0.04 -0.02 0.03 25 6 0.05 0.07 -0.05 -0.02 0.00 0.00 0.02 0.03 -0.04 26 6 0.08 0.01 -0.10 -0.06 0.02 0.01 -0.02 0.02 -0.07 27 6 0.05 -0.01 0.00 -0.05 0.02 -0.01 -0.04 0.02 -0.03 28 1 0.01 -0.05 0.02 -0.06 0.02 0.01 -0.06 0.03 0.01 29 1 0.10 0.12 -0.05 0.00 0.01 -0.02 0.08 0.06 -0.09 30 1 0.13 0.04 -0.13 -0.06 0.01 0.00 -0.01 0.00 -0.11 31 1 0.06 0.06 0.08 -0.01 -0.02 -0.02 0.03 0.01 0.01 32 1 0.10 -0.10 -0.02 -0.02 0.04 -0.01 0.11 -0.05 0.04 33 8 -0.02 -0.02 0.03 0.04 0.00 -0.01 0.03 0.00 0.00 34 8 -0.07 -0.08 0.07 0.06 0.06 -0.04 -0.01 -0.06 0.07 35 8 0.02 0.03 0.06 0.00 -0.01 -0.01 0.03 0.00 -0.01 36 1 -0.22 -0.04 0.40 0.10 0.00 -0.18 -0.12 -0.06 0.20 37 8 0.03 -0.10 -0.10 -0.04 0.01 0.06 -0.02 -0.06 -0.01 38 1 0.02 -0.15 -0.10 -0.04 0.06 0.09 -0.02 0.00 0.03 39 6 -0.01 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.01 0.00 40 8 0.01 0.05 0.03 0.01 -0.02 0.00 0.01 0.00 0.02 41 8 -0.02 -0.04 -0.04 0.01 0.00 0.01 0.00 -0.02 0.00 42 6 -0.01 0.04 0.07 0.00 -0.01 -0.02 0.00 0.02 0.02 43 1 -0.01 0.05 0.10 -0.01 -0.02 -0.03 -0.01 0.01 0.02 44 1 -0.02 0.03 0.08 0.00 0.01 -0.01 0.00 0.03 0.03 45 1 -0.03 0.00 0.05 0.00 0.00 -0.02 -0.01 0.01 0.01 46 6 -0.08 -0.02 0.00 0.05 0.01 -0.01 -0.03 -0.01 -0.01 47 6 0.03 -0.05 -0.05 -0.05 0.01 0.03 0.04 -0.04 -0.03 48 6 -0.01 -0.02 -0.02 -0.02 -0.01 0.03 0.03 -0.02 -0.02 49 6 -0.04 0.01 0.00 0.01 -0.03 0.00 0.00 0.00 0.01 50 6 -0.08 -0.01 0.02 0.06 0.00 -0.02 -0.03 -0.02 0.01 51 1 -0.13 -0.01 -0.04 0.09 0.01 0.02 -0.05 0.00 -0.03 52 1 -0.05 -0.04 -0.06 0.00 -0.01 0.03 0.02 -0.04 -0.05 53 1 -0.05 -0.02 0.03 0.01 0.00 -0.03 -0.01 -0.03 0.04 54 1 -0.12 0.02 0.03 0.07 -0.03 -0.03 -0.08 0.00 0.02 55 1 0.08 -0.04 -0.04 -0.04 0.02 0.04 0.05 -0.04 -0.03 56 8 0.00 -0.07 -0.04 -0.02 0.02 0.02 -0.01 -0.06 -0.03 57 8 0.04 -0.04 -0.08 -0.05 -0.01 -0.01 0.04 0.01 -0.01 58 8 0.12 0.05 0.04 -0.05 0.01 0.03 0.06 0.01 -0.01 59 1 0.12 0.06 0.14 -0.03 0.06 0.00 0.06 0.01 0.01 60 8 -0.10 0.14 0.00 0.08 -0.09 0.01 -0.10 0.11 -0.01 61 1 0.03 0.22 -0.03 -0.26 -0.23 -0.13 0.19 0.25 0.05 62 6 -0.03 0.01 0.01 0.01 0.01 -0.01 -0.02 0.01 0.00 63 8 0.01 0.04 -0.01 -0.01 -0.01 0.00 0.00 0.03 -0.01 64 8 0.03 -0.02 -0.02 -0.02 0.03 0.01 0.01 0.00 -0.01 65 6 -0.01 0.05 0.03 0.00 -0.01 -0.01 0.00 0.03 0.02 66 1 0.00 0.08 0.06 0.00 -0.03 -0.02 0.00 0.05 0.03 67 1 -0.01 0.03 0.03 0.00 0.00 -0.01 0.00 0.03 0.02 68 1 -0.01 0.01 0.05 0.01 0.00 -0.02 0.00 0.01 0.03 69 6 0.00 -0.06 0.05 -0.04 -0.05 0.03 0.03 0.03 -0.02 70 6 0.03 0.02 0.03 0.07 0.02 0.03 -0.05 -0.02 -0.01 71 6 0.06 0.03 0.01 0.07 0.03 -0.01 -0.05 -0.02 0.02 72 6 0.06 0.00 -0.05 0.07 -0.02 -0.08 -0.05 0.01 0.06 73 6 0.01 0.00 -0.05 -0.02 0.00 -0.05 0.01 0.00 0.03 74 1 -0.02 -0.03 0.08 -0.08 -0.05 0.06 0.06 0.03 -0.04 75 1 0.06 0.00 0.00 0.08 0.01 -0.04 -0.05 -0.01 0.04 76 1 0.05 -0.05 -0.04 0.07 -0.06 -0.08 -0.05 0.04 0.06 77 1 -0.04 0.06 -0.02 -0.04 0.08 0.01 0.03 -0.05 -0.01 78 1 0.01 -0.02 0.06 0.07 -0.05 0.06 -0.05 0.03 -0.04 79 8 0.04 -0.05 0.02 0.06 -0.04 0.07 -0.04 0.02 -0.05 80 8 -0.08 0.10 -0.01 -0.08 0.14 -0.04 0.05 -0.09 0.03 81 1 -0.15 0.16 -0.04 -0.22 0.26 -0.10 0.15 -0.18 0.07 82 8 0.01 0.09 -0.01 0.01 0.07 0.01 0.00 -0.04 -0.01 83 1 0.12 -0.07 0.12 0.08 -0.10 0.12 -0.04 0.06 -0.08 84 8 0.05 -0.04 -0.06 0.06 -0.10 -0.09 -0.04 0.07 0.07 85 1 0.06 -0.03 -0.08 0.08 -0.05 -0.11 -0.05 0.02 0.08 86 6 -0.04 -0.07 0.05 -0.06 -0.06 0.04 0.04 0.04 -0.02 87 8 -0.04 0.07 0.10 -0.04 0.06 0.11 0.02 -0.04 -0.07 88 8 -0.05 -0.06 -0.06 -0.04 -0.08 -0.05 0.02 0.05 0.03 89 1 -0.07 0.05 0.22 -0.06 0.04 0.23 0.04 -0.02 -0.15 64 65 66 A A A Frequencies -- 401.9882 415.9214 428.9143 Red. masses -- 2.8210 2.6885 2.4753 Frc consts -- 0.2686 0.2740 0.2683 IR Inten -- 44.6474 1.9629 73.5502 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.01 -0.02 -0.03 0.01 -0.01 -0.01 0.00 2 6 -0.01 -0.01 -0.01 0.01 0.01 0.02 0.00 0.01 0.01 3 6 -0.02 -0.02 0.00 0.02 0.01 0.01 0.01 0.01 0.00 4 6 -0.02 -0.01 0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 5 6 0.01 0.02 0.01 0.00 -0.02 -0.01 0.01 -0.01 -0.01 6 1 -0.03 -0.02 -0.01 0.04 0.01 0.02 0.02 0.00 0.01 7 1 -0.03 -0.01 0.01 0.03 0.01 -0.02 0.01 0.00 -0.01 8 1 0.02 0.05 0.02 0.00 -0.04 -0.03 0.00 -0.02 -0.01 9 1 0.00 -0.01 -0.01 -0.01 0.02 0.02 -0.01 0.01 0.01 10 8 0.01 -0.01 -0.01 -0.01 0.01 0.03 0.00 0.00 0.02 11 8 -0.02 0.02 0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.01 12 8 0.01 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.01 -0.01 13 1 0.00 -0.03 0.02 0.01 0.02 -0.02 0.01 0.01 0.00 14 8 0.02 -0.01 -0.02 -0.02 0.00 0.02 -0.01 0.00 0.01 15 1 0.03 -0.04 -0.03 -0.03 0.04 0.02 -0.01 0.02 0.01 16 6 0.02 0.02 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 17 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 18 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 19 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.03 0.01 0.00 -0.02 0.00 0.00 -0.01 21 1 -0.03 -0.02 0.01 0.02 0.02 0.00 0.01 0.01 0.00 22 1 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 23 6 -0.05 0.03 -0.03 0.04 -0.02 0.02 0.01 0.00 0.00 24 6 0.04 -0.02 0.07 -0.01 -0.03 -0.03 0.01 -0.03 -0.01 25 6 0.05 -0.09 0.03 -0.02 0.04 -0.03 0.01 -0.01 0.00 26 6 0.04 -0.11 0.00 -0.04 0.08 0.00 -0.03 0.02 0.02 27 6 -0.03 -0.03 -0.03 0.02 0.02 0.01 0.00 0.01 0.00 28 1 -0.01 0.06 -0.06 0.04 0.00 0.04 0.03 0.02 0.01 29 1 0.00 -0.17 0.02 0.05 0.10 -0.04 0.04 0.01 -0.01 30 1 -0.04 -0.17 0.03 0.00 0.09 -0.03 -0.04 0.01 0.01 31 1 -0.05 -0.04 -0.05 0.03 0.03 0.03 0.00 0.00 0.00 32 1 0.08 0.00 0.10 -0.01 -0.04 -0.03 -0.01 -0.02 -0.01 33 8 -0.08 0.10 0.00 0.02 -0.05 -0.02 -0.01 -0.01 -0.02 34 8 0.03 -0.03 0.09 -0.03 -0.05 -0.03 0.01 -0.03 -0.03 35 8 0.02 0.01 -0.07 0.02 -0.01 0.01 0.04 -0.01 -0.03 36 1 0.09 0.10 -0.10 -0.34 -0.14 0.51 -0.36 -0.10 0.58 37 8 0.04 -0.02 -0.10 -0.04 0.01 0.08 -0.03 0.01 0.04 38 1 0.13 0.07 -0.20 -0.12 -0.07 0.16 -0.06 -0.02 0.08 39 6 -0.04 0.01 0.01 0.03 -0.01 0.00 0.01 0.00 0.00 40 8 0.01 0.01 0.05 -0.01 0.00 -0.03 0.00 0.00 -0.01 41 8 -0.02 -0.04 -0.01 0.01 0.03 0.00 0.00 0.01 0.00 42 6 0.00 0.03 0.04 0.00 -0.02 -0.03 0.00 -0.01 -0.01 43 1 -0.02 0.03 0.03 0.01 -0.02 -0.01 0.01 -0.01 -0.01 44 1 0.00 0.05 0.05 0.00 -0.04 -0.04 0.00 -0.02 -0.02 45 1 -0.01 0.03 0.03 0.01 -0.02 -0.02 0.00 -0.01 -0.01 46 6 0.02 0.02 0.02 -0.01 0.01 0.03 0.02 0.02 0.02 47 6 -0.02 0.03 0.01 0.03 0.04 0.02 -0.05 0.03 0.01 48 6 -0.01 0.05 -0.03 0.04 0.04 0.00 -0.04 0.02 -0.01 49 6 0.00 0.06 -0.01 0.04 0.01 0.00 -0.02 0.02 -0.02 50 6 0.01 0.04 0.04 0.00 -0.01 -0.01 0.02 0.01 -0.01 51 1 0.03 -0.03 0.03 0.00 0.01 0.04 0.03 0.03 0.03 52 1 -0.04 0.06 -0.01 0.06 0.06 0.02 -0.05 0.04 0.02 53 1 -0.03 0.07 0.01 0.06 -0.02 0.02 -0.06 0.03 0.00 54 1 -0.01 0.09 0.05 0.04 0.00 -0.02 0.07 0.03 -0.02 55 1 -0.06 0.00 0.00 -0.01 0.02 0.01 -0.05 0.02 0.00 56 8 0.00 0.06 0.04 0.00 0.05 0.04 0.03 0.07 0.02 57 8 -0.03 0.00 0.04 0.02 0.01 0.06 -0.05 -0.05 -0.03 58 8 0.00 -0.02 -0.04 -0.03 -0.02 -0.05 0.00 -0.01 0.01 59 1 -0.06 -0.23 -0.06 -0.10 -0.28 -0.15 0.02 0.07 0.07 60 8 -0.02 0.02 -0.02 -0.02 0.02 -0.03 0.02 -0.03 0.00 61 1 0.58 0.23 0.38 0.34 0.16 0.17 0.42 0.10 0.29 62 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 63 8 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.02 0.01 64 8 -0.02 0.02 0.01 0.01 0.00 -0.01 0.01 -0.02 -0.01 65 6 0.01 -0.06 -0.03 0.01 -0.03 -0.01 0.01 -0.02 -0.01 66 1 0.00 -0.08 -0.05 0.02 -0.03 -0.01 0.02 -0.04 -0.01 67 1 0.01 -0.05 -0.03 0.01 -0.03 -0.02 0.01 -0.03 -0.02 68 1 0.01 -0.03 -0.04 0.00 -0.01 -0.01 0.00 -0.01 -0.01 69 6 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.01 0.02 -0.02 70 6 0.02 0.01 -0.01 -0.02 0.03 -0.02 0.07 -0.03 0.01 71 6 0.00 0.01 -0.03 -0.05 0.04 -0.08 0.05 -0.04 0.05 72 6 0.01 0.00 -0.03 0.03 0.02 -0.08 -0.06 -0.01 0.06 73 6 -0.01 0.00 0.01 0.02 0.00 0.04 -0.05 0.01 -0.04 74 1 -0.02 -0.02 -0.01 0.01 -0.04 -0.03 -0.05 0.03 0.02 75 1 0.01 0.02 -0.03 -0.03 0.11 -0.06 0.06 -0.10 -0.01 76 1 0.03 0.02 -0.05 0.08 0.11 -0.13 -0.10 -0.11 0.10 77 1 0.00 0.03 0.04 0.02 0.06 0.09 -0.01 -0.04 -0.07 78 1 0.04 -0.02 -0.01 0.04 -0.03 -0.04 0.02 0.00 0.03 79 8 0.00 0.02 0.05 -0.05 0.06 0.12 0.10 -0.07 -0.11 80 8 0.00 0.03 -0.02 0.01 0.02 0.00 0.00 0.02 -0.03 81 1 -0.04 0.07 -0.04 -0.06 0.06 -0.02 0.03 0.02 -0.04 82 8 0.00 -0.01 0.02 0.01 -0.06 0.05 -0.01 0.05 -0.04 83 1 -0.02 -0.02 0.01 -0.07 -0.02 -0.02 0.07 -0.02 0.04 84 8 0.02 -0.04 -0.02 0.04 -0.05 -0.04 -0.06 0.02 0.07 85 1 0.02 -0.01 -0.02 0.03 -0.04 -0.02 -0.05 0.09 0.06 86 6 -0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.00 0.01 0.01 87 8 0.00 -0.01 0.00 -0.01 -0.04 -0.02 0.01 0.04 0.03 88 8 0.00 -0.02 0.00 0.01 -0.04 -0.02 0.00 0.01 0.01 89 1 0.00 -0.01 0.01 0.01 -0.05 -0.05 -0.02 0.05 0.08 67 68 69 A A A Frequencies -- 433.8465 439.6731 448.9216 Red. masses -- 4.5818 4.2389 3.9203 Frc consts -- 0.5081 0.4828 0.4655 IR Inten -- 22.5029 15.1260 53.4303 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.17 -0.07 0.00 0.02 -0.01 0.01 0.00 0.00 2 6 0.02 -0.07 -0.08 0.01 -0.01 -0.01 -0.01 -0.05 -0.02 3 6 -0.13 -0.05 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.04 4 6 -0.15 0.03 0.13 -0.02 0.00 0.02 0.00 0.01 -0.01 5 6 -0.12 0.06 0.12 -0.02 0.00 0.02 0.00 0.03 0.00 6 1 -0.35 -0.07 -0.06 -0.04 -0.01 -0.01 -0.03 0.00 -0.06 7 1 -0.20 0.04 0.17 -0.02 0.01 0.02 -0.01 0.01 0.00 8 1 -0.08 0.19 0.21 -0.01 0.02 0.03 0.00 0.02 0.00 9 1 0.14 -0.08 -0.06 0.02 -0.01 -0.01 -0.03 -0.04 -0.01 10 8 -0.01 -0.03 -0.13 0.00 0.00 -0.01 -0.01 0.01 -0.08 11 8 0.04 0.11 0.09 0.01 0.02 0.01 -0.01 -0.01 0.09 12 8 0.03 -0.08 0.06 0.00 -0.01 0.01 -0.02 -0.01 0.01 13 1 -0.14 -0.06 -0.01 -0.02 0.00 0.00 -0.07 -0.05 0.02 14 8 0.11 0.04 -0.09 0.01 0.01 -0.01 0.02 0.02 -0.01 15 1 0.19 -0.25 -0.11 0.02 -0.03 -0.01 0.04 -0.01 0.01 16 6 0.08 0.08 -0.06 0.01 0.01 -0.01 0.04 0.00 0.03 17 8 -0.01 -0.05 -0.03 0.00 -0.01 -0.01 -0.01 0.02 0.07 18 8 -0.02 -0.06 -0.04 0.00 -0.01 0.00 0.02 -0.03 -0.03 19 6 0.01 -0.03 0.05 0.00 0.00 0.01 -0.01 0.01 -0.02 20 1 0.02 -0.03 0.08 0.00 0.00 0.01 -0.02 0.01 -0.05 21 1 -0.03 0.04 0.06 -0.01 0.01 0.01 0.04 -0.05 -0.04 22 1 0.05 -0.06 0.08 0.01 -0.01 0.01 -0.06 0.05 -0.05 23 6 0.04 -0.04 0.03 0.01 -0.01 0.01 -0.01 0.05 -0.07 24 6 -0.04 0.00 -0.04 -0.01 0.00 0.00 0.01 0.02 -0.02 25 6 0.01 0.00 0.02 -0.01 0.03 -0.01 -0.02 -0.03 0.00 26 6 0.06 0.00 0.04 0.01 0.01 -0.01 -0.01 0.01 0.04 27 6 0.05 0.00 0.04 0.01 0.00 0.01 0.03 -0.01 0.03 28 1 0.04 -0.03 0.04 0.00 -0.02 0.02 -0.01 0.01 -0.12 29 1 -0.03 0.01 0.08 -0.01 0.03 -0.01 -0.02 -0.01 0.02 30 1 0.06 0.03 0.07 0.04 0.04 -0.02 -0.01 0.02 0.06 31 1 0.02 0.02 0.05 0.01 0.02 0.02 0.08 -0.08 -0.01 32 1 -0.08 -0.01 -0.07 0.01 -0.02 -0.01 0.01 0.07 0.02 33 8 0.01 -0.06 0.01 0.01 -0.01 0.01 0.05 0.02 -0.09 34 8 -0.04 0.01 -0.06 -0.02 -0.02 0.01 0.02 0.08 0.03 35 8 0.00 0.02 0.02 -0.03 0.01 0.04 0.04 -0.05 -0.06 36 1 -0.18 -0.02 0.31 0.21 0.05 -0.35 -0.37 -0.17 0.54 37 8 0.00 0.01 -0.02 0.01 -0.01 -0.01 -0.01 0.04 0.03 38 1 -0.06 -0.22 -0.04 -0.02 -0.06 0.01 -0.09 -0.14 0.07 39 6 0.04 -0.01 0.00 0.01 0.00 0.00 -0.06 0.01 0.00 40 8 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.05 41 8 0.02 0.04 0.01 0.00 0.01 0.00 -0.02 -0.08 -0.03 42 6 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.04 43 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.03 0.02 44 1 0.00 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.06 0.06 45 1 0.01 -0.03 -0.02 0.00 -0.01 -0.01 -0.01 0.04 0.03 46 6 -0.04 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 0.04 47 6 0.00 0.03 0.00 0.04 -0.01 0.00 0.06 -0.06 0.00 48 6 -0.01 0.03 0.00 0.04 0.00 0.01 0.02 -0.03 0.01 49 6 -0.02 0.00 -0.01 0.02 -0.02 0.02 0.02 0.02 0.04 50 6 -0.04 0.00 -0.02 -0.01 -0.02 0.00 0.03 0.04 0.06 51 1 -0.05 0.02 -0.01 -0.01 -0.02 0.01 0.05 -0.06 0.09 52 1 -0.01 0.03 0.02 0.06 -0.01 -0.02 0.00 -0.05 -0.03 53 1 -0.01 -0.01 0.00 0.06 -0.03 0.01 0.03 0.06 -0.01 54 1 0.01 -0.01 -0.03 -0.02 -0.03 0.01 0.03 0.03 0.06 55 1 -0.01 0.03 0.00 0.03 -0.01 0.00 0.12 -0.09 -0.01 56 8 0.02 0.03 -0.01 -0.01 -0.02 0.01 -0.05 -0.09 0.10 57 8 0.00 0.00 0.01 0.03 0.00 0.02 0.05 -0.04 -0.05 58 8 0.00 -0.01 0.00 0.01 0.02 -0.02 0.01 0.02 0.01 59 1 0.00 0.01 0.02 -0.10 -0.35 -0.13 0.00 -0.05 -0.02 60 8 0.01 -0.02 0.00 -0.03 0.03 0.00 -0.01 -0.01 0.01 61 1 0.04 -0.02 0.05 -0.13 0.01 -0.11 -0.27 -0.11 -0.15 62 6 -0.01 -0.02 0.03 0.00 0.00 -0.02 -0.03 0.05 -0.09 63 8 0.01 0.01 0.02 0.00 0.00 -0.01 -0.03 -0.05 -0.07 64 8 0.03 -0.05 0.00 -0.01 0.03 0.00 -0.05 0.18 -0.02 65 6 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.07 -0.04 66 1 0.00 0.01 0.01 -0.01 0.01 0.00 0.02 -0.06 -0.03 67 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 -0.03 68 1 -0.01 0.02 0.01 0.00 -0.01 0.00 0.03 -0.09 -0.03 69 6 0.00 -0.01 0.00 0.00 0.05 0.02 0.05 -0.01 0.03 70 6 -0.01 0.00 0.00 0.14 -0.01 -0.05 -0.03 -0.01 0.01 71 6 0.00 0.00 0.00 -0.04 0.00 -0.10 -0.03 0.03 -0.01 72 6 0.02 -0.01 0.00 -0.14 0.09 0.00 -0.02 0.03 -0.02 73 6 0.01 -0.01 0.01 -0.01 0.09 0.04 0.03 0.01 -0.02 74 1 0.01 0.00 0.00 -0.02 0.03 0.01 0.05 0.01 0.04 75 1 -0.01 0.00 0.02 0.06 0.05 -0.24 -0.01 0.06 -0.03 76 1 0.01 0.00 0.00 -0.09 0.17 -0.05 0.00 0.05 -0.05 77 1 0.00 0.00 0.01 0.03 0.08 0.05 0.02 0.03 -0.01 78 1 -0.01 0.01 0.00 0.21 -0.08 -0.07 -0.03 -0.01 0.01 79 8 -0.02 0.01 0.01 0.15 0.00 0.00 0.01 -0.01 -0.01 80 8 0.00 -0.01 0.01 0.05 0.09 -0.12 -0.01 -0.02 0.03 81 1 0.00 -0.01 0.01 0.02 0.13 -0.15 0.00 -0.05 0.04 82 8 0.00 0.00 0.00 -0.02 -0.10 0.04 0.01 0.00 0.01 83 1 0.00 0.01 0.00 -0.05 -0.16 0.05 -0.01 0.01 0.00 84 8 0.01 0.00 -0.02 -0.11 -0.02 0.20 0.00 0.02 0.02 85 1 0.03 0.02 -0.04 -0.20 -0.03 0.32 -0.05 -0.08 0.07 86 6 0.00 0.00 0.00 -0.06 -0.03 0.00 0.02 -0.02 0.02 87 8 0.00 0.00 -0.01 -0.04 -0.02 0.03 -0.01 0.00 0.00 88 8 0.00 0.01 0.01 0.01 -0.10 -0.10 -0.01 0.00 -0.02 89 1 0.00 0.00 -0.01 -0.01 -0.05 0.06 0.00 -0.01 0.00 70 71 72 A A A Frequencies -- 453.5604 456.6797 459.7223 Red. masses -- 6.8638 3.8705 3.3951 Frc consts -- 0.8319 0.4756 0.4228 IR Inten -- 27.9025 14.6545 39.7448 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.02 0.02 -0.05 0.03 -0.01 -0.07 0.03 2 6 0.01 0.04 -0.01 -0.05 -0.01 0.01 -0.01 -0.05 0.01 3 6 -0.01 0.03 0.01 0.01 -0.05 -0.03 0.01 -0.07 -0.02 4 6 -0.02 -0.04 0.03 0.03 0.00 -0.06 0.02 0.05 -0.03 5 6 0.01 -0.04 0.03 0.05 0.08 -0.05 -0.01 0.09 -0.04 6 1 0.00 0.03 0.02 0.07 -0.03 -0.02 0.00 -0.06 -0.03 7 1 -0.04 -0.04 0.05 0.04 -0.02 -0.08 0.05 0.04 -0.07 8 1 0.02 -0.01 0.04 0.04 0.09 -0.08 -0.01 0.08 -0.06 9 1 0.03 0.03 -0.05 -0.04 -0.01 0.03 0.00 -0.03 0.06 10 8 0.02 -0.03 0.05 0.00 0.03 -0.04 -0.03 0.05 -0.08 11 8 0.00 0.06 -0.02 -0.07 0.05 0.06 -0.03 0.01 0.07 12 8 0.06 0.03 0.00 -0.03 -0.04 0.03 -0.07 -0.07 0.03 13 1 0.04 0.06 -0.02 0.00 -0.10 0.08 -0.12 -0.12 0.05 14 8 -0.04 -0.05 0.00 0.02 0.00 -0.02 0.06 0.06 -0.02 15 1 -0.06 -0.02 -0.03 0.03 0.00 0.01 0.10 0.00 0.02 16 6 -0.01 0.04 -0.04 0.05 -0.04 0.07 0.05 -0.05 0.07 17 8 0.00 -0.03 -0.07 0.00 0.06 0.15 0.00 0.05 0.14 18 8 -0.03 0.01 0.03 0.05 -0.04 -0.06 0.05 -0.04 -0.07 19 6 0.01 -0.01 0.02 -0.02 0.01 -0.04 -0.02 0.01 -0.04 20 1 0.02 -0.01 0.05 -0.04 0.01 -0.09 -0.03 0.00 -0.10 21 1 -0.03 0.07 0.04 0.05 -0.15 -0.08 0.08 -0.12 -0.08 22 1 0.06 -0.06 0.07 -0.11 0.12 -0.14 -0.11 0.10 -0.11 23 6 0.00 -0.07 0.14 -0.05 -0.01 0.06 0.00 0.01 0.00 24 6 -0.02 -0.04 0.01 -0.01 0.01 0.01 0.02 -0.03 -0.01 25 6 0.00 0.05 -0.07 0.02 -0.01 -0.03 -0.02 0.05 -0.05 26 6 0.00 0.01 -0.10 -0.01 -0.04 -0.06 -0.01 0.08 -0.03 27 6 -0.07 0.00 0.02 -0.10 -0.01 0.01 0.02 0.04 0.02 28 1 0.00 0.00 0.19 -0.08 0.01 0.12 0.00 0.01 0.01 29 1 0.05 0.07 -0.11 0.03 0.02 -0.02 0.03 0.07 -0.11 30 1 0.06 0.03 -0.15 -0.03 -0.07 -0.06 0.06 0.13 -0.07 31 1 -0.15 0.13 0.11 -0.12 0.04 0.06 0.06 0.03 0.05 32 1 0.00 -0.15 -0.07 -0.05 -0.04 -0.05 0.08 -0.06 0.00 33 8 -0.16 0.00 0.17 -0.09 0.02 0.12 0.04 -0.03 -0.02 34 8 -0.02 -0.06 0.01 0.03 0.08 0.00 -0.02 -0.12 0.00 35 8 -0.03 -0.01 0.02 0.06 -0.02 -0.07 -0.07 0.00 0.08 36 1 0.14 -0.01 -0.28 -0.29 -0.12 0.45 0.32 0.06 -0.55 37 8 0.02 -0.06 -0.04 0.00 -0.07 -0.05 -0.02 -0.01 0.05 38 1 -0.05 -0.14 0.04 0.22 0.35 -0.17 -0.09 -0.10 0.12 39 6 0.13 0.00 -0.01 0.07 0.02 -0.02 0.00 0.00 0.00 40 8 0.01 -0.02 -0.12 0.02 -0.02 -0.06 0.00 -0.01 -0.01 41 8 0.07 0.17 0.08 0.06 0.11 0.06 0.00 0.00 -0.01 42 6 0.00 -0.08 -0.10 0.00 -0.05 -0.06 0.00 -0.01 -0.01 43 1 0.03 -0.06 -0.06 0.01 -0.04 -0.05 0.00 -0.01 -0.01 44 1 0.00 -0.12 -0.12 0.00 -0.05 -0.06 0.00 -0.01 -0.01 45 1 0.01 -0.10 -0.09 0.00 -0.05 -0.06 0.00 0.00 -0.01 46 6 0.03 0.02 0.08 -0.01 -0.01 -0.03 0.02 0.01 0.02 47 6 0.05 -0.04 0.03 0.00 0.00 -0.01 -0.01 0.02 0.01 48 6 0.02 0.00 0.03 0.00 -0.01 0.00 0.01 0.01 0.00 49 6 0.05 0.03 0.00 -0.01 -0.01 0.01 0.02 -0.01 -0.02 50 6 0.06 0.02 0.04 -0.02 0.01 0.00 0.03 -0.02 -0.01 51 1 0.09 -0.08 0.16 -0.02 0.03 -0.05 0.03 -0.01 0.04 52 1 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.03 0.02 0.01 53 1 0.06 0.05 -0.03 -0.01 0.00 0.00 0.01 -0.02 0.00 54 1 0.11 0.06 0.03 -0.04 -0.02 0.00 0.05 0.01 -0.01 55 1 0.12 -0.07 0.02 -0.01 0.01 -0.01 -0.02 0.01 0.01 56 8 -0.04 -0.03 0.16 0.00 -0.02 -0.05 0.02 0.04 0.04 57 8 0.02 -0.09 -0.08 0.01 0.04 0.02 -0.03 -0.03 -0.01 58 8 -0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 59 1 -0.06 -0.11 -0.06 0.05 0.14 0.04 -0.06 -0.17 -0.06 60 8 0.00 0.03 -0.03 0.01 -0.03 0.02 -0.02 0.04 -0.03 61 1 0.02 0.03 -0.03 -0.16 -0.09 -0.07 0.27 0.15 0.12 62 6 -0.01 0.05 -0.11 -0.01 -0.01 0.03 0.01 0.00 -0.01 63 8 -0.02 -0.07 -0.08 0.00 0.02 0.02 0.00 -0.01 0.00 64 8 -0.07 0.20 -0.02 0.02 -0.04 0.00 -0.01 0.02 0.00 65 6 0.01 -0.09 -0.05 0.00 0.03 0.01 0.00 -0.02 -0.01 66 1 0.01 -0.10 -0.05 0.01 0.03 0.02 0.00 -0.02 -0.01 67 1 0.01 -0.07 -0.04 0.00 0.02 0.01 0.00 -0.02 -0.01 68 1 0.03 -0.11 -0.05 0.00 0.03 0.01 0.00 -0.01 -0.01 69 6 0.04 -0.03 0.01 0.00 0.01 0.01 -0.02 0.00 -0.02 70 6 -0.05 -0.02 0.03 0.01 0.01 -0.02 0.00 -0.01 0.02 71 6 0.00 0.02 0.03 -0.01 0.00 -0.02 0.02 -0.01 0.03 72 6 -0.01 0.00 -0.03 0.00 0.01 0.00 0.01 -0.03 0.00 73 6 0.02 -0.01 -0.06 0.01 0.01 0.03 -0.02 -0.02 -0.03 74 1 0.03 0.01 0.05 0.01 0.00 -0.01 -0.03 -0.01 -0.01 75 1 0.01 0.03 0.02 -0.01 0.01 -0.03 0.01 -0.03 0.04 76 1 -0.01 -0.04 -0.03 0.01 0.05 -0.01 -0.01 -0.08 0.02 77 1 0.01 0.00 -0.06 0.00 0.01 0.03 -0.01 -0.03 -0.03 78 1 -0.09 0.00 0.05 0.03 -0.01 -0.03 -0.03 0.01 0.03 79 8 0.00 -0.04 -0.05 0.00 0.02 0.02 0.00 -0.02 -0.02 80 8 -0.04 -0.05 0.06 0.01 0.01 -0.02 -0.01 -0.01 0.01 81 1 -0.02 -0.07 0.08 0.01 0.02 -0.02 -0.02 0.00 0.00 82 8 0.01 0.04 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 83 1 0.02 0.08 -0.02 -0.01 -0.04 0.01 0.02 0.03 -0.01 84 8 0.01 0.03 -0.01 -0.01 -0.01 0.02 0.01 0.01 -0.02 85 1 -0.02 -0.03 0.02 -0.01 -0.02 0.02 0.02 0.04 -0.04 86 6 0.04 -0.01 0.02 -0.01 -0.01 0.00 0.01 0.02 0.00 87 8 0.00 0.03 0.00 -0.01 -0.01 0.00 0.02 0.02 0.01 88 8 -0.02 0.04 0.02 0.00 -0.02 -0.02 0.00 0.02 0.03 89 1 0.00 0.03 0.01 0.00 -0.02 -0.01 0.00 0.03 0.01 73 74 75 A A A Frequencies -- 465.9306 475.5445 488.7307 Red. masses -- 1.8594 1.3873 3.4270 Frc consts -- 0.2378 0.1848 0.4823 IR Inten -- 70.6967 119.2673 43.6188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.01 2 6 0.03 0.01 0.03 0.01 0.00 0.00 0.03 -0.01 -0.01 3 6 -0.01 -0.03 0.04 0.00 -0.01 0.01 0.00 0.00 0.01 4 6 -0.01 0.03 0.01 0.00 0.01 0.00 -0.01 0.01 0.03 5 6 -0.05 0.03 -0.01 -0.01 0.01 0.00 -0.02 -0.01 0.02 6 1 -0.02 -0.05 0.05 0.00 -0.01 0.01 -0.04 0.00 -0.01 7 1 0.04 0.03 -0.02 0.01 0.01 0.00 0.00 0.02 0.03 8 1 -0.05 0.05 -0.02 -0.01 0.01 -0.01 -0.02 0.00 0.02 9 1 0.07 0.01 0.05 0.02 0.00 0.01 0.05 -0.01 -0.02 10 8 -0.02 0.01 0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 11 8 0.04 -0.01 -0.09 0.01 0.00 -0.01 0.04 0.00 0.00 12 8 -0.03 -0.04 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 13 1 0.05 -0.03 0.02 -0.01 -0.01 0.00 0.01 0.00 0.00 14 8 0.03 0.04 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 15 1 0.05 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 -0.02 16 6 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 17 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 18 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 19 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 20 1 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.01 0.03 21 1 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.04 0.01 0.02 22 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.02 -0.01 0.01 23 6 0.03 -0.03 0.01 0.01 0.00 0.00 0.02 -0.01 0.01 24 6 -0.03 0.00 -0.02 0.00 -0.01 0.01 -0.01 -0.01 -0.02 25 6 0.02 0.00 0.06 0.00 0.00 0.00 -0.02 0.02 -0.03 26 6 0.01 -0.02 0.03 0.00 0.01 0.00 -0.02 0.04 0.00 27 6 0.03 0.00 -0.04 0.01 0.00 -0.01 0.02 0.00 0.02 28 1 0.03 -0.02 0.01 0.01 0.00 0.00 0.05 0.00 -0.02 29 1 -0.01 -0.01 0.09 0.00 0.00 -0.01 0.02 0.04 -0.06 30 1 -0.06 -0.04 0.09 0.01 0.01 -0.01 0.01 0.09 0.01 31 1 -0.01 0.02 -0.05 0.00 0.01 -0.01 0.02 0.01 0.03 32 1 -0.08 0.02 -0.02 0.01 -0.01 0.01 0.02 -0.03 -0.02 33 8 0.01 -0.04 -0.02 0.00 0.00 0.00 -0.03 0.01 -0.02 34 8 -0.04 0.00 -0.05 -0.01 -0.02 0.01 0.00 -0.01 0.01 35 8 0.01 0.05 0.02 -0.01 0.00 0.01 -0.01 -0.03 0.01 36 1 0.03 0.10 0.04 0.05 0.01 -0.08 -0.03 -0.07 0.00 37 8 -0.03 -0.03 -0.01 0.00 0.00 0.00 -0.04 -0.03 0.04 38 1 0.40 0.75 -0.28 -0.01 -0.02 0.01 0.21 0.47 -0.10 39 6 0.01 -0.02 0.02 0.00 0.00 0.00 0.01 -0.01 0.01 40 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 41 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 42 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 45 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 46 6 -0.03 0.00 0.03 -0.01 0.01 0.01 0.06 0.01 0.04 47 6 0.02 0.01 0.00 0.00 0.01 0.00 0.00 -0.05 -0.02 48 6 0.00 0.02 0.01 -0.01 -0.01 0.01 0.02 -0.06 -0.05 49 6 0.00 0.01 0.00 0.01 0.02 -0.02 -0.01 -0.02 0.04 50 6 -0.02 0.00 -0.01 0.00 0.02 -0.01 0.05 0.00 0.07 51 1 -0.02 -0.02 0.04 -0.01 0.00 0.01 0.04 -0.03 0.03 52 1 -0.01 0.03 0.01 -0.02 0.00 0.04 0.05 -0.06 -0.07 53 1 0.02 0.00 0.00 0.01 0.02 -0.02 -0.06 0.03 0.03 54 1 0.02 0.00 -0.02 0.00 0.04 0.00 0.09 0.00 0.06 55 1 0.04 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.11 -0.05 56 8 -0.01 0.00 0.04 -0.01 0.00 0.01 0.08 -0.01 0.04 57 8 0.02 -0.03 -0.02 0.02 0.01 0.01 -0.01 0.05 0.01 58 8 0.00 0.01 0.01 -0.05 -0.07 0.00 0.05 -0.03 -0.05 59 1 -0.05 -0.16 -0.03 0.24 0.89 0.18 0.19 0.42 0.09 60 8 0.01 -0.01 0.00 0.03 0.01 -0.03 -0.07 0.02 0.03 61 1 -0.03 -0.03 0.00 0.16 0.05 0.08 -0.09 0.03 -0.05 62 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.02 -0.05 63 8 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.03 64 8 0.00 0.02 -0.01 0.00 0.00 0.00 -0.03 0.08 -0.01 65 6 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.01 66 1 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.01 -0.03 -0.01 67 1 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 68 1 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.04 -0.01 69 6 0.03 -0.01 0.01 0.04 -0.02 0.04 -0.09 0.05 -0.05 70 6 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.05 0.07 -0.03 71 6 -0.01 0.02 0.00 -0.02 0.02 -0.03 0.04 -0.08 0.05 72 6 -0.01 0.01 -0.02 -0.01 0.04 -0.02 0.02 -0.10 0.11 73 6 0.01 0.00 -0.01 0.03 0.01 0.02 -0.05 -0.06 0.04 74 1 0.02 0.01 0.03 0.05 0.02 0.05 -0.06 -0.02 -0.11 75 1 0.00 0.03 -0.01 0.00 0.06 -0.05 -0.04 -0.16 0.14 76 1 0.00 0.02 -0.03 0.01 0.08 -0.04 -0.04 -0.15 0.18 77 1 0.01 0.02 0.00 0.01 0.04 0.04 -0.05 -0.16 -0.05 78 1 -0.02 -0.01 0.01 0.01 -0.01 -0.02 0.08 0.08 -0.05 79 8 0.01 -0.01 -0.02 0.01 0.00 0.00 -0.05 0.08 0.09 80 8 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.07 0.06 -0.09 81 1 0.00 -0.03 0.03 0.03 -0.04 0.03 0.14 0.05 -0.11 82 8 0.00 0.01 0.01 0.00 -0.01 0.02 -0.01 -0.01 -0.06 83 1 -0.01 0.02 -0.01 -0.03 0.00 0.00 0.06 -0.03 0.00 84 8 0.00 0.01 0.01 0.00 0.00 0.02 -0.02 0.02 -0.02 85 1 -0.01 0.01 0.02 -0.02 0.00 0.04 0.03 -0.04 -0.09 86 6 0.02 -0.01 0.01 0.02 -0.04 0.02 -0.08 0.04 -0.04 87 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.02 0.02 88 8 -0.01 0.01 -0.01 -0.01 -0.01 -0.04 0.01 -0.05 0.01 89 1 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.03 0.00 0.01 76 77 78 A A A Frequencies -- 492.4796 504.8387 505.4897 Red. masses -- 2.9151 2.5613 4.1365 Frc consts -- 0.4166 0.3846 0.6227 IR Inten -- 101.5647 20.4001 48.6205 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.09 -0.03 0.01 0.01 0.01 0.00 0.01 -0.01 2 6 -0.07 -0.01 -0.02 -0.05 0.01 0.02 0.04 -0.02 -0.02 3 6 -0.02 0.07 -0.07 -0.02 0.02 -0.01 0.01 -0.01 0.00 4 6 -0.03 -0.07 -0.02 -0.02 -0.03 -0.04 0.01 0.02 0.04 5 6 0.05 -0.03 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.03 6 1 0.01 0.11 -0.09 0.04 0.03 0.01 -0.04 -0.01 -0.02 7 1 -0.13 -0.11 0.03 -0.05 -0.06 -0.03 0.03 0.05 0.04 8 1 0.06 0.00 0.05 0.03 0.03 -0.02 -0.02 -0.03 0.02 9 1 -0.15 -0.02 -0.10 -0.08 0.02 0.02 0.06 -0.02 -0.03 10 8 0.02 -0.04 -0.01 0.01 0.01 0.03 -0.01 -0.02 -0.03 11 8 -0.06 -0.02 0.14 -0.05 -0.01 0.00 0.04 0.01 0.02 12 8 0.07 0.10 -0.03 0.03 0.03 0.00 -0.02 -0.01 0.00 13 1 0.12 0.09 -0.01 0.03 0.03 -0.01 -0.02 -0.02 0.01 14 8 -0.06 -0.11 0.00 -0.02 -0.05 -0.01 0.01 0.04 0.01 15 1 -0.10 -0.04 -0.05 -0.02 -0.03 0.00 0.01 0.02 -0.01 16 6 0.06 0.06 -0.01 0.02 0.00 0.02 -0.01 0.01 -0.02 17 8 -0.01 0.00 0.03 0.00 0.01 0.04 -0.01 -0.01 -0.03 18 8 0.00 -0.04 0.01 0.01 -0.01 -0.02 -0.01 0.01 0.02 19 6 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 20 1 -0.01 0.01 0.01 0.00 -0.01 -0.03 0.00 0.01 0.03 21 1 -0.02 -0.04 0.00 0.03 -0.03 -0.02 -0.03 0.03 0.02 22 1 -0.01 0.02 -0.02 -0.03 0.02 -0.02 0.02 -0.02 0.02 23 6 -0.01 0.02 -0.03 -0.01 0.00 -0.01 0.01 0.01 0.00 24 6 0.02 0.00 -0.03 -0.01 0.01 -0.01 0.02 -0.02 0.04 25 6 0.00 0.04 -0.03 0.03 -0.01 0.06 -0.05 0.02 -0.08 26 6 -0.02 0.05 -0.01 0.02 -0.04 0.02 -0.03 0.05 -0.04 27 6 0.00 0.00 0.04 -0.02 0.00 -0.02 0.03 0.00 0.03 28 1 -0.02 0.00 -0.03 -0.05 -0.01 0.03 0.06 0.02 -0.04 29 1 0.05 0.07 -0.07 -0.02 -0.02 0.11 0.03 0.04 -0.15 30 1 0.01 0.11 0.00 -0.03 -0.10 0.03 0.05 0.13 -0.07 31 1 0.10 -0.03 0.08 -0.01 -0.01 -0.03 0.04 0.01 0.05 32 1 0.05 -0.01 -0.01 -0.05 0.02 -0.02 0.09 -0.03 0.07 33 8 0.07 -0.03 -0.04 0.05 -0.04 0.00 -0.03 0.05 0.00 34 8 -0.01 -0.03 -0.01 -0.03 -0.01 -0.05 0.01 -0.04 0.08 35 8 -0.01 0.00 0.04 0.02 0.07 0.02 -0.02 -0.08 -0.02 36 1 0.05 -0.01 -0.08 0.08 0.13 0.00 -0.10 -0.18 0.00 37 8 -0.05 -0.05 0.04 0.02 0.02 -0.03 -0.02 -0.03 0.03 38 1 0.34 0.70 -0.19 -0.10 -0.26 0.02 0.13 0.33 -0.03 39 6 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 40 8 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 41 8 0.00 -0.01 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.01 42 6 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 43 1 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 44 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 45 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 46 6 -0.02 0.00 0.00 -0.05 0.00 0.03 0.05 0.01 -0.10 47 6 -0.01 0.02 0.00 0.03 0.03 -0.01 0.03 -0.04 0.03 48 6 0.00 0.01 0.00 -0.01 0.04 0.02 -0.03 -0.02 0.13 49 6 0.00 -0.01 -0.01 0.00 0.02 -0.01 0.08 0.10 -0.05 50 6 0.00 -0.02 -0.01 -0.03 0.00 -0.03 0.00 0.09 -0.05 51 1 -0.01 0.01 0.01 -0.03 0.00 0.05 0.03 0.01 -0.10 52 1 0.02 0.02 0.01 -0.03 0.05 0.05 -0.17 -0.05 0.09 53 1 0.01 -0.02 0.00 0.02 -0.01 -0.01 0.15 0.10 -0.09 54 1 0.00 -0.01 -0.01 0.01 0.00 -0.03 -0.12 0.11 -0.02 55 1 -0.02 0.02 0.00 0.07 0.03 -0.01 0.12 0.07 0.08 56 8 -0.01 0.03 0.01 -0.04 0.01 0.04 -0.07 -0.12 -0.09 57 8 -0.01 -0.01 0.00 0.04 -0.05 -0.06 0.02 0.00 -0.04 58 8 -0.01 -0.01 -0.01 -0.01 0.00 0.02 -0.13 0.07 0.15 59 1 0.02 0.06 0.00 -0.03 -0.04 0.02 -0.21 -0.21 -0.07 60 8 0.00 0.01 -0.01 0.02 -0.01 -0.01 0.12 0.00 -0.09 61 1 0.11 0.06 0.05 0.03 -0.02 0.03 0.26 0.00 0.12 62 6 -0.01 -0.01 0.01 -0.03 -0.01 0.00 0.05 0.01 0.01 63 8 0.01 0.00 0.01 0.02 -0.01 -0.01 -0.03 0.01 0.02 64 8 0.01 -0.01 0.00 0.01 0.01 -0.01 -0.02 -0.05 0.01 65 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.01 66 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 0.01 67 1 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 0.05 0.00 68 1 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.03 0.01 69 6 0.02 -0.01 0.01 0.03 0.00 0.04 0.00 0.01 0.01 70 6 -0.01 -0.02 0.01 0.01 0.07 -0.01 0.00 0.03 0.00 71 6 -0.01 0.02 -0.01 0.01 -0.03 0.03 0.00 -0.02 0.02 72 6 -0.01 0.02 -0.03 -0.01 -0.07 0.05 0.00 -0.03 0.03 73 6 0.01 0.01 -0.01 0.00 -0.07 0.00 0.00 -0.02 -0.01 74 1 0.01 0.00 0.03 0.06 0.04 0.05 0.01 0.01 0.00 75 1 0.01 0.04 -0.03 -0.04 -0.07 0.09 -0.02 -0.04 0.04 76 1 0.01 0.03 -0.04 -0.04 -0.10 0.09 -0.02 -0.05 0.04 77 1 0.01 0.04 0.02 -0.03 -0.13 -0.05 -0.01 -0.06 -0.05 78 1 -0.02 -0.02 0.01 0.05 0.09 -0.05 0.03 0.04 -0.02 79 8 0.01 -0.02 -0.02 -0.02 0.07 0.07 -0.01 0.04 0.04 80 8 -0.02 -0.01 0.02 0.00 0.08 -0.06 0.00 0.03 -0.03 81 1 -0.03 -0.01 0.02 0.63 -0.41 0.16 0.32 -0.22 0.08 82 8 0.00 0.00 0.01 0.01 0.00 -0.05 0.00 -0.01 -0.03 83 1 -0.02 0.01 0.00 -0.03 0.11 -0.12 -0.02 0.05 -0.07 84 8 0.00 -0.01 0.00 -0.01 0.04 0.00 0.00 0.02 0.01 85 1 0.00 0.02 0.02 0.01 0.06 -0.02 0.00 0.00 0.01 86 6 0.02 -0.01 0.01 0.00 -0.04 0.02 -0.01 -0.01 0.00 87 8 0.00 0.01 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.01 88 8 0.00 0.01 0.00 -0.02 -0.02 -0.05 -0.01 -0.02 -0.02 89 1 0.01 0.00 0.00 -0.01 -0.04 -0.02 -0.01 -0.01 0.01 79 80 81 A A A Frequencies -- 516.2216 531.1713 541.6078 Red. masses -- 1.7870 4.6992 4.2766 Frc consts -- 0.2806 0.7812 0.7391 IR Inten -- 56.4636 3.7048 2.8507 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 2 6 0.02 -0.01 -0.01 -0.02 0.06 0.03 0.02 0.05 0.01 3 6 0.01 -0.01 0.00 -0.05 0.04 0.02 -0.03 0.03 0.03 4 6 0.02 0.02 0.02 -0.08 -0.06 -0.03 -0.06 -0.04 0.00 5 6 0.00 -0.02 0.01 -0.04 0.07 -0.03 -0.06 0.06 -0.02 6 1 -0.01 -0.01 -0.01 0.00 0.03 0.05 -0.02 0.01 0.04 7 1 0.04 0.04 0.02 -0.09 -0.13 -0.06 -0.05 -0.08 -0.03 8 1 -0.01 -0.04 0.01 -0.03 0.18 -0.02 -0.04 0.15 -0.01 9 1 0.04 -0.02 -0.01 -0.02 0.06 0.03 0.03 0.05 0.01 10 8 0.00 -0.01 -0.02 -0.01 0.02 0.05 -0.01 0.02 0.03 11 8 0.02 0.00 0.00 0.01 0.00 -0.04 0.05 0.00 -0.04 12 8 -0.02 -0.02 0.00 0.06 0.04 -0.01 0.04 0.02 0.00 13 1 -0.03 -0.03 0.01 0.07 0.08 -0.03 0.05 0.06 -0.02 14 8 0.01 0.04 0.01 -0.03 -0.10 -0.04 -0.02 -0.07 -0.03 15 1 0.01 0.03 0.01 -0.01 -0.13 -0.03 0.00 -0.11 -0.03 16 6 -0.01 0.00 -0.01 0.03 -0.02 0.03 0.02 -0.01 0.02 17 8 0.00 -0.01 -0.03 0.01 0.02 0.08 0.01 0.01 0.05 18 8 -0.01 0.01 0.02 0.02 -0.02 -0.06 0.01 -0.02 -0.04 19 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 20 1 0.00 0.00 0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.02 21 1 -0.02 0.03 0.01 0.05 -0.07 -0.03 0.03 -0.05 -0.02 22 1 0.02 -0.01 0.02 -0.04 0.04 -0.05 -0.03 0.02 -0.03 23 6 0.00 0.01 0.00 0.04 -0.04 0.00 0.04 -0.02 0.01 24 6 0.02 0.00 0.00 -0.03 -0.04 -0.03 -0.04 0.05 0.02 25 6 -0.01 0.00 -0.04 0.03 0.00 0.05 -0.05 0.01 0.00 26 6 -0.02 0.02 -0.01 0.03 0.00 0.03 0.01 -0.01 0.00 27 6 0.00 0.00 0.02 0.03 0.00 -0.02 0.03 -0.02 0.00 28 1 0.01 0.01 -0.01 0.06 0.00 0.01 0.07 0.00 -0.02 29 1 0.02 0.00 -0.07 0.00 0.00 0.08 -0.07 0.02 0.03 30 1 0.01 0.05 -0.02 0.00 -0.02 0.05 0.03 0.01 -0.01 31 1 0.00 0.01 0.02 0.02 0.01 -0.03 0.01 -0.02 -0.02 32 1 0.04 -0.01 0.00 -0.03 -0.04 -0.02 -0.04 0.06 0.03 33 8 -0.02 0.03 0.01 -0.01 -0.06 -0.05 0.00 0.04 0.02 34 8 0.03 0.01 0.01 -0.07 -0.08 -0.02 0.01 0.08 0.05 35 8 -0.01 -0.04 -0.01 0.01 0.06 0.04 0.01 -0.04 -0.03 36 1 -0.02 -0.06 -0.02 0.01 0.10 0.08 -0.06 -0.10 0.02 37 8 -0.01 -0.01 0.02 0.00 0.02 0.00 0.02 0.01 -0.02 38 1 0.03 0.10 0.01 -0.07 -0.16 0.02 0.00 -0.03 -0.01 39 6 0.00 0.00 0.00 0.03 -0.03 0.02 0.00 -0.02 0.02 40 8 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.02 0.00 0.01 41 8 0.00 0.00 0.00 -0.01 0.02 0.00 -0.02 -0.02 -0.02 42 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 43 1 0.00 -0.01 -0.01 0.01 0.02 0.03 0.01 0.00 0.01 44 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 45 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 46 6 0.02 0.00 0.00 0.12 0.01 -0.03 -0.08 -0.02 0.01 47 6 -0.04 0.01 0.00 0.00 -0.13 0.01 0.04 0.03 0.03 48 6 0.00 -0.01 -0.04 -0.10 -0.07 -0.01 0.15 0.00 0.06 49 6 -0.03 -0.04 0.01 -0.06 0.09 -0.01 0.15 -0.06 0.01 50 6 0.02 -0.03 0.01 0.03 0.09 0.03 -0.03 -0.04 0.01 51 1 0.03 0.01 0.00 0.04 -0.06 -0.08 -0.08 0.02 0.01 52 1 0.05 0.00 -0.04 -0.25 -0.12 -0.09 0.26 0.02 0.08 53 1 -0.07 -0.03 0.03 -0.15 0.18 -0.03 0.29 -0.13 -0.01 54 1 0.02 -0.03 0.01 0.06 0.10 0.02 -0.09 -0.05 0.02 55 1 -0.08 -0.01 -0.02 0.01 -0.13 0.01 0.02 0.06 0.04 56 8 0.01 0.04 0.00 0.12 -0.08 -0.05 -0.04 0.00 0.01 57 8 -0.04 0.02 0.02 -0.02 0.14 0.05 0.01 -0.10 0.01 58 8 0.05 -0.01 -0.04 0.00 0.04 0.06 -0.05 -0.04 -0.05 59 1 0.02 -0.08 0.00 -0.03 -0.04 0.10 0.06 0.27 -0.16 60 8 -0.04 0.00 0.03 0.01 -0.04 0.02 0.01 0.06 -0.07 61 1 -0.09 0.00 -0.04 0.04 -0.07 0.15 0.04 0.11 -0.17 62 6 0.00 0.00 0.01 0.09 0.03 -0.05 -0.06 -0.01 0.02 63 8 0.00 0.00 0.01 -0.05 -0.01 -0.02 0.02 0.01 0.00 64 8 0.00 -0.01 0.00 -0.05 0.04 0.00 0.03 0.00 -0.01 65 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.02 -0.02 0.00 -0.01 0.02 0.00 67 1 0.00 0.00 0.00 0.01 0.05 0.01 0.00 -0.03 0.00 68 1 0.00 0.01 0.00 0.03 -0.02 0.00 -0.02 0.00 0.00 69 6 0.02 -0.02 0.03 -0.05 0.02 -0.05 -0.11 0.01 -0.12 70 6 0.00 -0.02 0.01 0.00 -0.05 0.01 0.03 -0.04 0.04 71 6 0.00 0.01 -0.02 -0.01 0.00 -0.04 0.03 -0.01 0.00 72 6 0.00 0.03 -0.04 0.04 0.07 -0.02 -0.01 0.01 -0.03 73 6 -0.01 0.03 -0.01 0.02 0.09 0.02 -0.01 0.02 -0.02 74 1 -0.02 -0.01 0.07 -0.08 -0.08 -0.09 -0.14 -0.17 -0.24 75 1 0.03 0.03 -0.07 0.02 0.00 -0.08 0.05 -0.03 -0.06 76 1 0.02 0.04 -0.06 0.06 0.13 -0.05 0.00 -0.03 -0.04 77 1 -0.02 0.07 0.03 0.02 0.12 0.04 0.05 0.04 0.01 78 1 0.03 0.00 -0.01 0.02 -0.06 0.00 0.02 -0.04 0.04 79 8 0.04 -0.03 0.00 0.03 -0.04 0.00 0.02 -0.06 0.00 80 8 -0.09 0.05 0.02 -0.07 0.00 0.03 -0.06 0.02 0.01 81 1 0.62 -0.56 0.31 0.25 -0.29 0.18 0.24 -0.23 0.12 82 8 0.00 0.00 0.00 -0.01 -0.04 0.02 0.00 0.00 -0.01 83 1 -0.13 0.10 -0.13 -0.11 -0.02 -0.05 -0.05 0.03 -0.05 84 8 0.01 -0.02 -0.01 0.01 -0.03 -0.02 0.01 -0.01 0.00 85 1 0.01 0.01 0.00 0.00 -0.17 -0.01 0.01 0.08 0.00 86 6 0.04 -0.02 0.02 -0.05 0.06 -0.05 -0.12 0.10 -0.10 87 8 0.00 0.00 -0.02 0.03 0.00 0.01 0.07 0.03 0.05 88 8 0.00 0.02 -0.01 0.02 -0.01 0.04 0.01 -0.02 0.11 89 1 0.02 -0.02 -0.02 -0.01 0.03 0.02 -0.05 0.10 0.10 82 83 84 A A A Frequencies -- 546.2492 585.8851 591.5303 Red. masses -- 5.1443 7.1228 5.2551 Frc consts -- 0.9044 1.4406 1.0834 IR Inten -- 2.4573 37.7947 23.9788 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.01 -0.01 0.00 0.00 -0.02 0.01 0.00 2 6 -0.06 -0.10 -0.02 0.02 0.01 0.00 0.03 0.01 -0.01 3 6 0.05 -0.05 -0.06 0.01 0.00 0.01 0.01 0.01 0.02 4 6 0.11 0.08 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.02 5 6 0.13 -0.12 0.03 -0.02 0.01 0.00 -0.03 0.02 0.01 6 1 0.05 -0.03 -0.08 0.00 0.00 0.01 0.00 0.01 0.01 7 1 0.09 0.16 0.06 0.02 0.00 0.00 0.03 -0.01 0.01 8 1 0.11 -0.32 0.02 -0.02 0.03 -0.01 -0.03 0.04 -0.01 9 1 -0.09 -0.10 -0.02 0.02 0.01 -0.01 0.03 0.01 -0.01 10 8 0.03 -0.03 -0.06 -0.01 0.00 0.00 -0.02 0.00 0.00 11 8 -0.11 0.00 0.08 0.02 0.00 -0.01 0.03 -0.02 -0.02 12 8 -0.07 -0.04 0.01 0.00 0.00 0.00 0.00 0.01 0.00 13 1 -0.09 -0.12 0.06 0.01 0.01 -0.01 0.00 0.02 -0.01 14 8 0.03 0.14 0.07 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 15 1 0.00 0.22 0.06 0.00 -0.01 0.00 0.00 -0.02 -0.01 16 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 17 8 -0.02 -0.03 -0.10 0.00 0.00 0.01 0.00 0.00 0.01 18 8 -0.03 0.03 0.08 0.00 0.00 -0.01 0.00 0.00 -0.02 19 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 20 1 0.00 0.02 0.05 0.00 0.00 0.00 0.01 -0.01 0.00 21 1 -0.07 0.09 0.03 0.01 -0.01 0.00 0.01 -0.01 0.00 22 1 0.05 -0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.08 0.02 -0.03 0.02 0.03 0.03 0.00 0.03 0.02 24 6 -0.04 0.00 -0.02 0.03 0.07 0.03 0.13 -0.03 0.02 25 6 0.03 0.01 0.07 -0.03 -0.01 -0.03 0.06 -0.05 -0.07 26 6 0.01 -0.04 0.01 -0.01 -0.01 -0.02 -0.02 0.03 0.00 27 6 -0.08 0.02 -0.03 0.00 -0.01 0.02 0.00 0.01 0.04 28 1 -0.17 -0.02 0.05 0.01 0.02 0.02 0.00 0.01 0.00 29 1 -0.01 0.02 0.14 -0.02 -0.02 -0.05 0.12 -0.09 -0.19 30 1 -0.05 -0.14 0.00 0.01 0.02 -0.03 -0.01 0.07 0.01 31 1 -0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.02 0.04 32 1 -0.08 0.00 -0.05 0.02 0.09 0.04 0.13 -0.04 0.01 33 8 0.06 -0.09 -0.01 0.04 0.07 0.06 -0.01 0.05 0.03 34 8 -0.06 -0.01 -0.05 0.05 0.06 -0.01 0.07 -0.05 -0.05 35 8 0.03 0.09 0.03 -0.01 -0.06 -0.04 -0.04 -0.04 -0.01 36 1 0.06 0.14 0.05 -0.02 -0.09 -0.06 0.06 0.02 -0.12 37 8 0.02 0.00 -0.04 0.00 -0.01 0.00 -0.04 -0.01 0.05 38 1 0.05 0.00 -0.08 0.01 0.03 0.00 -0.04 0.03 0.07 39 6 0.00 0.04 -0.04 -0.02 0.01 0.01 -0.01 0.02 0.00 40 8 0.03 -0.01 -0.01 -0.02 -0.01 0.02 -0.01 -0.01 0.00 41 8 0.03 0.03 0.04 -0.01 -0.03 -0.02 0.00 -0.02 -0.01 42 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 43 1 -0.01 0.01 0.00 0.00 -0.02 -0.03 0.00 -0.02 -0.03 44 1 0.00 0.03 0.02 0.00 -0.02 -0.03 0.00 -0.01 -0.02 45 1 -0.02 -0.01 -0.01 0.02 0.02 0.00 0.01 0.00 -0.01 46 6 -0.03 -0.01 0.02 -0.13 -0.12 0.13 -0.02 0.03 -0.01 47 6 0.05 -0.04 0.01 0.01 -0.07 0.06 0.03 0.08 -0.08 48 6 0.00 -0.01 0.03 -0.15 -0.09 -0.01 -0.12 0.13 -0.06 49 6 0.02 0.03 -0.01 -0.15 -0.18 -0.21 -0.14 0.09 0.01 50 6 -0.04 0.02 0.00 -0.06 -0.16 -0.05 0.00 0.02 -0.07 51 1 -0.07 -0.02 0.00 -0.14 0.00 0.09 0.05 0.07 0.06 52 1 -0.06 -0.02 0.01 -0.18 -0.11 -0.02 -0.19 0.15 0.01 53 1 0.05 0.02 -0.02 -0.21 -0.26 -0.12 -0.21 0.09 0.04 54 1 0.01 0.03 -0.01 0.03 0.05 -0.06 0.02 -0.01 -0.08 55 1 0.07 -0.04 0.02 0.12 -0.09 0.06 0.05 0.05 -0.09 56 8 0.05 -0.04 0.01 0.25 0.06 0.08 -0.13 0.02 0.02 57 8 0.03 0.00 0.01 0.01 0.10 -0.01 0.12 -0.10 -0.06 58 8 -0.03 0.00 0.02 -0.06 0.06 0.11 0.05 -0.02 0.00 59 1 0.02 0.17 0.02 -0.13 -0.17 0.06 0.06 0.07 0.26 60 8 0.03 0.00 -0.03 0.13 0.07 -0.09 -0.03 -0.07 0.09 61 1 0.12 0.02 0.07 0.34 0.16 -0.02 -0.23 -0.18 0.10 62 6 -0.01 0.00 -0.01 -0.19 -0.05 0.02 -0.02 0.00 0.02 63 8 0.00 0.00 -0.02 0.04 0.03 -0.07 0.02 -0.01 0.02 64 8 0.00 0.03 -0.01 0.06 0.11 0.00 0.01 -0.03 -0.01 65 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 66 1 -0.01 0.00 0.00 -0.05 0.10 0.04 0.00 -0.02 -0.01 67 1 0.00 -0.01 0.00 -0.02 -0.03 0.03 0.00 -0.03 -0.01 68 1 0.00 -0.02 0.00 -0.02 -0.06 0.03 -0.01 0.01 -0.01 69 6 -0.09 0.03 -0.11 0.04 0.07 -0.01 0.05 0.08 -0.10 70 6 0.01 -0.04 0.03 -0.03 -0.01 0.00 -0.03 -0.02 0.03 71 6 0.01 -0.01 -0.01 -0.03 -0.02 0.01 -0.04 -0.01 0.01 72 6 0.02 0.04 -0.01 0.04 0.02 0.03 0.04 0.03 0.02 73 6 0.03 0.06 0.01 0.05 0.06 -0.02 0.15 0.03 0.02 74 1 -0.09 -0.15 -0.23 0.04 0.07 -0.01 0.13 -0.09 -0.28 75 1 0.02 -0.02 -0.05 -0.05 -0.04 0.04 -0.05 -0.02 0.03 76 1 0.03 0.06 -0.02 0.03 0.05 0.04 0.04 0.11 0.02 77 1 0.06 0.07 0.02 0.07 0.02 -0.05 0.20 -0.01 0.00 78 1 0.02 -0.05 0.03 -0.02 -0.03 0.01 -0.04 -0.06 0.05 79 8 0.02 -0.03 0.01 0.03 0.07 0.01 0.07 0.09 0.01 80 8 -0.05 0.00 0.02 0.00 -0.05 0.02 -0.01 -0.08 0.05 81 1 0.16 -0.18 0.10 0.00 -0.05 0.03 0.00 -0.08 0.04 82 8 -0.01 -0.02 0.01 -0.01 -0.04 0.00 -0.01 -0.05 0.00 83 1 -0.06 -0.01 -0.03 -0.01 -0.02 -0.01 0.01 0.00 -0.01 84 8 0.01 -0.02 -0.01 0.00 -0.01 -0.02 0.01 0.01 -0.01 85 1 0.00 -0.05 -0.01 0.06 0.02 -0.09 0.00 -0.06 -0.02 86 6 -0.13 0.10 -0.10 -0.04 0.00 0.01 -0.17 0.07 -0.08 87 8 0.06 0.02 0.05 -0.03 -0.02 0.03 0.02 0.01 0.10 88 8 0.01 -0.03 0.08 0.01 -0.04 -0.04 -0.01 -0.09 0.02 89 1 -0.06 0.09 0.09 -0.03 0.00 0.00 -0.13 0.10 0.12 85 86 87 A A A Frequencies -- 602.8498 616.9917 621.3286 Red. masses -- 6.6907 5.6304 6.5689 Frc consts -- 1.4326 1.2628 1.4941 IR Inten -- 19.0559 8.7508 4.4439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.24 0.00 0.02 0.04 0.00 0.00 0.01 0.00 2 6 0.02 -0.01 -0.01 -0.08 -0.02 0.00 -0.02 -0.01 0.00 3 6 0.20 0.01 0.05 -0.01 -0.02 -0.05 0.00 0.00 -0.01 4 6 0.25 -0.04 0.13 0.03 0.02 -0.04 0.00 0.00 -0.01 5 6 -0.11 -0.07 0.06 0.07 -0.06 0.00 0.01 -0.01 0.00 6 1 0.21 0.04 0.03 0.05 -0.02 -0.03 0.01 0.00 0.00 7 1 0.39 0.09 0.10 -0.02 0.03 0.00 0.00 0.01 0.00 8 1 -0.18 -0.21 -0.20 0.06 -0.17 0.00 0.01 -0.04 0.00 9 1 0.01 -0.03 -0.10 -0.07 -0.02 -0.01 -0.01 -0.01 0.00 10 8 -0.20 -0.09 -0.05 -0.01 -0.01 0.01 0.00 0.00 0.00 11 8 0.00 -0.04 -0.07 -0.09 0.07 0.05 -0.02 0.01 0.01 12 8 -0.04 0.04 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 13 1 0.01 0.04 -0.02 -0.01 -0.06 0.04 0.00 -0.01 0.01 14 8 -0.04 0.00 -0.01 0.01 0.04 0.03 0.00 0.01 0.01 15 1 -0.09 0.21 0.05 0.00 0.08 0.02 0.00 0.02 0.00 16 6 0.07 0.18 0.07 0.01 0.03 0.00 0.00 0.01 0.00 17 8 0.07 -0.02 0.14 0.01 0.00 0.01 0.00 0.00 0.00 18 8 -0.10 -0.03 -0.21 -0.02 0.00 -0.02 0.00 0.00 0.00 19 6 0.13 -0.15 0.06 0.02 -0.02 0.01 0.00 0.00 0.00 20 1 0.12 -0.14 0.03 0.02 -0.02 0.01 0.00 0.00 0.00 21 1 0.14 -0.18 0.04 0.01 -0.02 0.01 0.00 0.00 0.00 22 1 0.07 -0.09 0.01 0.01 -0.02 0.01 0.00 0.00 0.00 23 6 -0.03 -0.01 -0.02 0.23 0.00 0.14 0.00 -0.04 -0.03 24 6 -0.02 0.00 0.01 0.05 0.11 0.00 -0.09 -0.01 0.00 25 6 0.00 0.01 0.02 -0.01 -0.01 0.01 -0.04 0.04 0.04 26 6 -0.03 -0.02 -0.03 -0.06 -0.05 -0.03 0.01 -0.01 -0.01 27 6 -0.04 0.00 -0.06 -0.04 0.00 -0.07 0.01 -0.01 -0.04 28 1 -0.06 -0.02 0.01 0.34 0.39 0.31 0.02 -0.01 -0.02 29 1 0.00 0.02 0.04 -0.02 -0.02 0.02 -0.07 0.07 0.11 30 1 -0.06 -0.08 -0.04 -0.10 -0.13 -0.04 0.01 -0.02 -0.02 31 1 -0.05 0.00 -0.07 -0.04 -0.06 -0.13 0.02 -0.02 -0.03 32 1 -0.04 0.00 0.00 0.08 0.17 0.06 -0.08 -0.01 0.01 33 8 0.00 -0.02 0.01 0.05 0.10 -0.04 -0.02 -0.04 -0.04 34 8 -0.01 0.00 -0.01 -0.02 -0.04 -0.01 -0.03 0.02 0.05 35 8 0.02 0.03 0.00 0.01 0.00 -0.03 0.03 0.03 0.01 36 1 0.02 0.04 0.02 0.02 0.00 -0.03 -0.04 -0.01 0.08 37 8 0.02 0.01 0.00 0.02 0.00 0.00 0.02 0.01 -0.02 38 1 0.00 0.04 0.04 0.00 0.02 0.03 0.02 -0.01 -0.02 39 6 -0.01 0.01 -0.02 0.17 -0.25 0.25 0.01 -0.02 0.00 40 8 0.01 0.00 0.00 -0.16 0.05 -0.01 0.01 0.01 -0.01 41 8 0.00 0.01 0.02 -0.10 -0.01 -0.16 0.00 0.02 0.02 42 6 0.00 0.01 0.01 -0.01 -0.03 -0.02 0.01 0.02 0.02 43 1 0.00 0.01 0.01 0.07 -0.02 0.00 0.00 0.03 0.03 44 1 0.00 0.02 0.02 -0.01 -0.18 -0.14 0.00 0.02 0.03 45 1 -0.01 0.00 0.00 0.11 0.04 0.07 -0.01 -0.01 0.01 46 6 0.00 0.00 0.00 0.01 0.01 0.00 0.08 0.01 -0.05 47 6 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.09 0.00 0.07 48 6 0.01 0.00 0.00 0.00 0.01 0.00 0.08 -0.06 0.00 49 6 0.01 0.00 0.00 0.00 0.01 0.01 0.08 -0.06 0.03 50 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.01 0.04 51 1 0.00 -0.01 0.00 0.01 -0.01 0.00 0.06 -0.09 -0.05 52 1 0.01 -0.01 0.00 0.00 0.01 0.00 0.20 -0.06 -0.02 53 1 0.02 0.00 0.00 0.00 0.02 0.00 0.09 -0.04 0.01 54 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.02 0.06 55 1 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.14 0.04 0.08 56 8 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.04 -0.02 57 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.11 -0.04 0.00 58 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.06 59 1 0.00 0.00 -0.02 0.01 0.00 0.01 0.03 0.03 -0.14 60 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.02 -0.01 61 1 0.01 0.01 0.00 -0.13 -0.05 -0.06 0.05 0.09 -0.08 62 6 0.01 0.00 0.00 0.02 0.00 0.00 0.10 0.01 -0.02 63 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.02 64 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.02 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 66 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 69 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.09 0.25 -0.03 70 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 0.07 71 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.08 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 73 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.12 -0.14 74 1 -0.01 0.00 0.02 0.00 -0.01 -0.01 0.03 0.36 0.08 75 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.08 -0.12 0.13 76 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.15 0.01 77 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.20 0.01 -0.17 78 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.12 -0.09 0.13 79 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.15 0.20 -0.04 80 8 0.00 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.16 0.09 81 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.14 0.07 82 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.04 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.05 -0.04 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.07 85 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.11 0.10 -0.13 86 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.10 87 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.12 -0.05 0.11 88 8 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.08 -0.16 89 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.06 -0.06 -0.05 88 89 90 A A A Frequencies -- 638.9028 641.9738 648.2555 Red. masses -- 6.3655 6.4503 5.2506 Frc consts -- 1.5309 1.5663 1.3000 IR Inten -- 15.3432 10.8622 11.2809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.05 -0.02 0.10 -0.22 0.00 0.00 0.00 2 6 0.02 0.01 0.03 0.00 0.01 0.13 -0.01 0.00 0.00 3 6 0.01 0.01 0.05 0.03 0.05 0.18 -0.01 0.00 -0.01 4 6 0.00 0.00 0.01 0.02 0.02 -0.03 0.00 0.00 -0.01 5 6 -0.04 -0.01 -0.01 -0.13 -0.14 -0.06 0.01 -0.01 0.00 6 1 0.02 0.00 0.06 0.11 -0.01 0.26 0.00 0.00 -0.01 7 1 0.05 0.01 -0.02 0.16 0.05 -0.12 -0.02 0.00 0.00 8 1 -0.04 -0.02 0.01 -0.14 -0.34 0.02 0.01 -0.03 0.00 9 1 0.03 0.00 0.00 0.03 -0.01 0.06 -0.01 0.00 0.00 10 8 0.00 -0.01 -0.01 -0.02 -0.08 -0.02 0.00 0.00 0.00 11 8 0.02 -0.01 0.00 -0.01 -0.01 -0.03 -0.01 0.01 0.01 12 8 -0.01 0.01 -0.01 -0.03 0.02 -0.03 0.00 0.00 0.00 13 1 0.03 0.06 -0.03 0.08 0.20 -0.13 -0.01 -0.01 0.01 14 8 0.00 0.00 0.00 0.00 0.05 0.04 0.00 0.00 0.00 15 1 0.00 0.00 0.01 -0.01 0.10 0.05 0.00 0.01 0.00 16 6 0.06 -0.01 -0.03 0.26 0.01 -0.13 0.00 0.00 0.00 17 8 -0.03 0.00 0.00 -0.11 0.01 0.05 0.00 0.00 0.00 18 8 0.05 -0.04 0.04 0.21 -0.18 0.13 -0.01 0.00 0.00 19 6 -0.04 0.04 -0.01 -0.16 0.17 -0.06 0.01 -0.01 0.00 20 1 -0.04 0.04 -0.02 -0.16 0.15 -0.08 0.01 -0.01 0.00 21 1 -0.03 0.02 -0.02 -0.06 0.05 -0.09 0.00 0.00 0.00 22 1 -0.04 0.05 -0.02 -0.18 0.20 -0.09 0.00 0.00 0.00 23 6 0.00 0.04 0.03 0.00 -0.01 0.00 0.00 -0.05 -0.04 24 6 -0.09 0.21 0.10 0.01 -0.05 -0.01 -0.04 -0.07 0.00 25 6 -0.18 0.08 0.04 0.04 -0.02 0.00 0.01 0.01 0.02 26 6 0.00 -0.04 -0.05 -0.02 0.00 -0.01 0.00 0.01 0.00 27 6 0.00 -0.02 -0.01 -0.01 0.02 -0.04 0.01 -0.01 -0.03 28 1 -0.13 -0.13 0.04 0.02 0.05 0.02 0.05 0.01 -0.04 29 1 -0.23 0.11 0.12 0.05 -0.02 -0.02 0.02 0.03 0.02 30 1 0.07 -0.02 -0.11 -0.05 -0.04 0.00 -0.01 0.01 0.00 31 1 0.01 -0.03 -0.01 -0.02 0.02 -0.05 0.02 -0.01 -0.02 32 1 -0.14 0.32 0.17 0.01 -0.07 -0.03 -0.02 -0.09 -0.01 33 8 0.19 0.07 0.21 -0.05 -0.02 -0.04 -0.07 -0.04 -0.08 34 8 -0.12 -0.15 -0.12 0.03 0.04 0.03 0.03 0.06 0.08 35 8 0.02 -0.06 -0.09 0.00 0.02 0.02 0.01 0.03 0.02 36 1 -0.20 -0.26 0.08 0.05 0.07 -0.02 0.00 0.04 0.06 37 8 0.07 -0.01 -0.08 -0.01 0.01 0.02 0.00 0.01 0.01 38 1 0.07 0.00 -0.08 -0.09 -0.12 0.08 -0.01 0.00 0.02 39 6 -0.08 0.09 -0.05 0.03 -0.04 0.02 0.03 -0.05 0.01 40 8 -0.01 -0.04 0.04 0.00 0.01 -0.01 0.02 0.02 -0.02 41 8 0.01 -0.06 -0.01 -0.01 0.02 0.00 -0.01 0.03 0.02 42 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.02 43 1 -0.02 -0.04 -0.06 0.01 0.01 0.02 0.01 0.04 0.05 44 1 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 0.01 0.03 45 1 0.02 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 46 6 0.14 -0.02 -0.03 -0.03 0.00 0.01 0.07 -0.08 -0.05 47 6 0.01 0.02 0.03 0.00 0.00 -0.01 -0.03 0.03 0.07 48 6 0.00 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 49 6 -0.03 -0.03 0.00 0.00 0.00 0.00 -0.06 -0.09 -0.06 50 6 -0.01 -0.01 -0.12 0.00 0.00 0.02 -0.03 -0.05 0.01 51 1 0.17 -0.18 0.04 -0.03 0.04 -0.01 0.07 -0.22 -0.02 52 1 0.05 0.03 -0.01 -0.01 -0.01 0.00 0.04 0.00 -0.01 53 1 -0.04 -0.08 0.06 0.00 0.01 -0.01 -0.08 -0.12 -0.02 54 1 0.06 -0.04 -0.14 -0.01 0.01 0.03 -0.10 0.01 0.03 55 1 0.02 -0.02 0.01 0.00 0.00 -0.01 -0.02 0.03 0.06 56 8 0.01 0.02 0.06 0.00 0.00 -0.01 0.00 0.04 0.02 57 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.06 0.03 58 8 0.02 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 -0.02 59 1 0.03 0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.04 -0.01 60 8 -0.03 -0.03 0.05 0.01 0.00 -0.01 0.02 0.02 -0.01 61 1 0.04 0.01 0.05 -0.02 -0.01 -0.01 0.05 0.06 -0.06 62 6 0.19 0.02 -0.05 -0.04 0.00 0.01 0.12 -0.02 -0.03 63 8 -0.06 0.00 0.00 0.01 0.00 0.00 -0.04 0.02 0.00 64 8 -0.06 0.00 0.04 0.01 0.00 -0.01 -0.03 0.01 0.05 65 6 0.00 0.03 0.01 0.00 -0.01 0.00 -0.01 0.06 0.01 66 1 0.03 0.00 0.01 -0.01 0.00 0.00 0.01 0.06 0.03 67 1 0.00 0.10 0.02 0.00 -0.02 0.00 -0.01 0.11 0.03 68 1 0.04 0.01 0.01 -0.01 0.00 0.00 0.02 0.01 0.02 69 6 0.02 -0.03 -0.02 0.00 0.00 0.00 0.14 -0.13 -0.13 70 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.08 0.02 71 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.10 0.08 -0.02 72 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.08 -0.04 -0.04 73 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.11 -0.15 -0.07 74 1 0.03 -0.04 -0.04 0.00 0.00 0.00 0.19 -0.19 -0.21 75 1 -0.01 0.03 -0.01 0.00 0.00 0.00 -0.07 0.16 -0.02 76 1 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.06 0.07 -0.07 77 1 0.02 -0.05 -0.03 0.00 0.01 0.01 0.18 -0.25 -0.13 78 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.04 79 8 0.00 0.00 0.01 0.00 0.00 0.00 0.05 0.04 0.06 80 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.01 -0.01 81 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.07 0.01 -0.05 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 83 1 0.01 0.02 0.00 0.00 0.00 0.00 0.08 0.10 -0.01 84 8 -0.01 0.01 0.01 0.00 0.00 0.00 -0.03 0.07 0.05 85 1 -0.02 0.03 0.02 0.00 -0.01 0.00 -0.06 0.17 0.10 86 6 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.14 -0.10 87 8 0.02 0.02 0.00 0.00 0.00 0.00 0.08 0.11 0.03 88 8 -0.02 -0.01 0.02 0.00 0.00 0.00 -0.14 -0.06 0.10 89 1 -0.02 0.03 0.06 0.00 0.00 -0.01 -0.15 0.20 0.32 91 92 93 A A A Frequencies -- 666.2959 676.9631 683.5195 Red. masses -- 4.3429 4.7135 4.0863 Frc consts -- 1.1360 1.2727 1.1248 IR Inten -- 7.2031 1.6781 50.7849 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.12 0.07 0.00 -0.06 0.04 2 6 0.00 0.00 0.00 0.04 0.01 -0.04 0.00 -0.01 0.00 3 6 0.00 0.00 -0.01 0.09 0.02 0.07 0.06 0.02 0.05 4 6 0.00 0.00 -0.01 0.10 -0.05 0.19 0.07 -0.03 0.11 5 6 0.01 0.00 0.00 -0.03 0.14 0.07 -0.02 0.08 0.04 6 1 0.00 0.00 -0.01 0.01 0.02 0.03 0.03 0.02 0.04 7 1 -0.01 0.00 0.00 0.18 0.00 0.17 0.13 0.00 0.09 8 1 0.01 -0.01 0.00 -0.01 0.53 -0.05 -0.02 0.28 -0.04 9 1 0.00 0.00 0.00 0.00 0.00 -0.08 -0.04 -0.01 -0.02 10 8 0.00 0.00 0.00 -0.02 0.03 -0.10 -0.01 0.01 -0.06 11 8 0.00 0.01 0.01 -0.01 0.01 0.10 -0.02 -0.05 -0.03 12 8 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 13 1 0.00 -0.01 0.00 -0.02 0.08 -0.05 0.00 0.07 -0.05 14 8 0.00 0.00 0.00 -0.03 -0.08 -0.06 -0.02 -0.04 -0.04 15 1 0.00 0.00 0.00 -0.02 -0.06 -0.03 -0.02 -0.02 -0.01 16 6 0.00 0.00 0.00 0.00 -0.06 -0.04 0.01 -0.03 -0.02 17 8 0.00 0.00 0.00 -0.03 -0.02 -0.10 -0.01 -0.01 -0.05 18 8 0.00 0.00 0.00 0.05 -0.02 0.05 0.03 -0.01 0.02 19 6 0.00 0.00 0.00 -0.06 0.06 -0.02 -0.03 0.03 -0.01 20 1 0.00 0.00 0.00 -0.05 0.06 0.02 -0.03 0.03 0.01 21 1 0.00 0.00 0.00 -0.09 0.11 0.00 -0.05 0.06 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.01 23 6 0.00 -0.04 -0.03 0.01 -0.07 -0.07 -0.05 0.13 0.11 24 6 -0.01 -0.05 0.02 0.01 0.02 0.02 0.10 0.03 -0.12 25 6 0.01 0.00 0.00 -0.02 0.07 0.00 0.12 -0.09 -0.04 26 6 -0.01 0.01 -0.01 -0.17 -0.07 -0.10 0.05 -0.02 0.07 27 6 0.01 -0.02 -0.02 -0.10 -0.17 -0.09 -0.07 0.10 0.09 28 1 0.04 0.00 -0.04 0.01 -0.03 -0.03 -0.07 0.18 0.17 29 1 0.04 0.01 -0.02 0.08 0.16 -0.02 0.06 -0.14 -0.02 30 1 -0.01 0.02 -0.01 -0.16 -0.10 -0.14 -0.04 -0.08 0.11 31 1 0.02 -0.02 -0.02 -0.09 -0.26 -0.17 -0.07 0.11 0.10 32 1 0.01 -0.07 0.01 0.03 -0.01 0.00 0.12 0.00 -0.14 33 8 -0.05 -0.02 -0.05 0.00 -0.01 -0.02 0.05 0.01 0.00 34 8 0.03 0.04 0.05 0.01 -0.01 0.00 -0.06 0.02 -0.04 35 8 0.01 0.01 0.01 0.07 0.09 0.02 -0.03 -0.02 0.00 36 1 -0.02 0.03 0.07 0.08 0.06 -0.03 0.01 0.09 0.06 37 8 0.00 0.01 0.01 0.03 0.05 0.03 -0.04 -0.03 0.00 38 1 -0.02 0.01 0.04 -0.08 0.08 0.20 -0.01 -0.08 -0.07 39 6 0.02 -0.04 0.01 0.02 -0.07 0.01 0.02 0.04 0.03 40 8 0.01 0.02 -0.01 0.01 0.03 0.00 -0.04 -0.02 0.01 41 8 -0.01 0.02 0.01 -0.03 0.02 0.03 0.03 -0.02 -0.05 42 6 0.01 0.01 0.01 0.01 0.04 0.04 -0.02 -0.05 -0.05 43 1 0.01 0.03 0.04 0.01 0.06 0.07 0.00 -0.08 -0.09 44 1 0.00 0.01 0.03 0.01 0.03 0.05 -0.01 -0.07 -0.10 45 1 -0.01 -0.01 0.00 -0.01 0.00 0.02 0.04 0.02 -0.01 46 6 0.08 -0.15 -0.04 0.00 0.03 0.00 -0.04 -0.09 -0.01 47 6 0.05 0.09 0.00 0.00 0.00 -0.02 0.01 -0.02 0.07 48 6 -0.04 0.10 -0.01 -0.01 -0.01 0.00 0.04 0.05 0.01 49 6 -0.09 -0.08 -0.07 -0.01 -0.01 0.00 0.04 0.06 0.02 50 6 -0.08 -0.08 -0.04 0.02 0.00 -0.01 -0.08 0.01 0.07 51 1 0.09 -0.41 0.03 0.03 0.08 0.02 -0.15 -0.25 -0.07 52 1 -0.01 0.13 0.06 -0.01 -0.01 0.00 -0.02 0.03 -0.02 53 1 -0.05 -0.18 -0.01 -0.02 0.00 0.00 0.11 0.05 -0.01 54 1 -0.14 0.00 -0.02 0.02 0.00 -0.01 -0.06 -0.03 0.06 55 1 0.14 0.04 -0.02 0.00 0.00 -0.02 0.00 -0.03 0.06 56 8 -0.04 0.01 0.08 -0.01 0.01 0.00 0.03 -0.04 -0.01 57 8 0.09 -0.07 -0.06 0.01 0.00 -0.01 -0.04 0.02 0.04 58 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 -0.04 59 1 0.01 0.06 0.09 -0.01 -0.01 0.02 0.02 0.04 -0.06 60 8 0.03 0.02 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 61 1 0.01 0.02 -0.05 0.00 0.00 0.01 -0.03 -0.02 0.01 62 6 0.20 -0.04 -0.06 -0.03 0.01 0.01 0.08 -0.03 -0.03 63 8 -0.07 0.02 -0.02 0.01 0.00 0.00 -0.03 0.01 -0.02 64 8 -0.05 0.03 0.08 0.01 0.00 -0.01 -0.02 0.02 0.04 65 6 -0.02 0.10 0.02 0.00 -0.01 0.00 -0.01 0.04 0.01 66 1 0.01 0.10 0.05 0.00 -0.02 -0.01 0.00 0.06 0.03 67 1 -0.01 0.18 0.06 0.00 -0.03 -0.01 -0.01 0.08 0.03 68 1 0.05 0.00 0.04 -0.01 0.00 -0.01 0.02 -0.02 0.02 69 6 -0.08 0.02 0.07 0.00 0.00 0.00 0.00 0.01 -0.02 70 6 0.03 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.02 71 6 0.06 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 72 6 0.04 0.03 0.03 0.01 0.01 0.01 -0.03 -0.03 -0.03 73 6 -0.03 0.06 0.07 0.00 0.00 0.01 -0.02 -0.01 -0.05 74 1 -0.06 0.00 0.05 0.01 -0.01 -0.01 -0.03 0.05 0.02 75 1 0.06 -0.07 -0.03 0.00 0.00 0.00 0.01 0.01 -0.02 76 1 0.02 0.01 0.05 0.01 0.01 0.01 -0.02 -0.07 -0.03 77 1 -0.11 0.14 0.11 -0.01 0.01 0.01 0.03 -0.03 -0.05 78 1 0.02 0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.03 79 8 -0.07 -0.05 -0.02 0.00 0.00 0.00 0.01 0.02 0.00 80 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 81 1 -0.05 0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 82 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 83 1 -0.07 -0.04 -0.01 0.00 -0.01 0.01 0.00 0.04 -0.02 84 8 -0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 85 1 0.15 0.45 -0.14 -0.02 -0.11 0.02 0.10 0.46 -0.07 86 6 -0.03 0.10 0.02 0.00 0.01 0.00 0.02 -0.03 0.01 87 8 -0.02 -0.05 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 88 8 0.08 0.04 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 89 1 0.09 -0.10 -0.16 0.00 0.00 0.00 0.00 0.00 0.03 94 95 96 A A A Frequencies -- 702.0868 710.8469 735.9718 Red. masses -- 1.6530 2.3792 5.5890 Frc consts -- 0.4801 0.7083 1.7837 IR Inten -- 43.3263 41.8160 13.9544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.01 -0.03 0.03 -0.01 0.01 -0.01 2 6 0.02 0.02 -0.01 -0.04 -0.04 0.02 0.02 0.03 -0.02 3 6 -0.02 -0.01 -0.02 0.02 0.01 0.01 0.00 0.00 0.00 4 6 -0.03 0.01 -0.04 0.04 -0.01 0.05 -0.01 0.00 -0.01 5 6 0.00 -0.03 -0.02 0.01 0.04 0.02 -0.01 -0.01 -0.01 6 1 -0.02 -0.02 -0.01 0.03 0.03 0.01 -0.01 -0.01 0.00 7 1 -0.04 0.00 -0.04 0.05 0.00 0.06 0.00 0.00 -0.02 8 1 -0.01 -0.11 0.02 0.02 0.14 -0.03 -0.01 -0.04 0.01 9 1 0.04 0.02 -0.01 -0.06 -0.04 0.02 0.02 0.03 -0.02 10 8 0.01 0.00 0.03 -0.01 0.01 -0.05 0.00 0.00 0.02 11 8 0.03 0.02 0.02 -0.05 -0.02 -0.01 0.02 -0.01 -0.01 12 8 0.00 -0.02 0.01 0.00 0.03 -0.02 0.00 -0.02 0.01 13 1 0.00 -0.04 0.02 0.00 0.05 -0.03 0.00 -0.02 0.01 14 8 0.01 0.02 0.01 -0.01 -0.02 -0.02 0.00 0.01 0.00 15 1 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.01 0.02 -0.01 -0.01 -0.03 0.00 0.00 0.01 18 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 19 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 21 1 0.02 -0.02 0.00 -0.03 0.03 0.00 0.01 -0.01 0.00 22 1 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 23 6 0.02 -0.04 -0.02 -0.01 0.02 0.00 -0.02 0.03 0.03 24 6 0.04 0.02 0.00 -0.09 -0.04 0.07 0.03 0.04 -0.08 25 6 0.01 0.02 -0.03 -0.07 0.00 0.06 0.03 0.01 -0.03 26 6 -0.06 -0.03 -0.02 0.08 0.06 0.01 -0.02 -0.05 0.02 27 6 -0.02 -0.08 -0.01 0.05 0.12 -0.03 -0.05 -0.04 0.05 28 1 0.01 -0.09 -0.06 0.00 0.08 0.04 -0.02 0.02 0.03 29 1 0.05 0.04 -0.05 -0.11 -0.03 0.08 0.00 0.03 0.02 30 1 -0.05 0.00 -0.02 0.09 0.03 -0.02 -0.03 -0.04 0.04 31 1 -0.04 -0.12 -0.07 0.11 0.17 0.07 -0.09 -0.07 -0.01 32 1 0.04 -0.01 -0.02 -0.12 0.04 0.12 0.08 -0.02 -0.11 33 8 0.01 0.01 0.03 -0.02 -0.02 -0.03 0.02 0.00 -0.01 34 8 0.00 -0.02 -0.03 0.02 -0.01 0.03 -0.04 0.01 0.02 35 8 0.01 0.02 0.01 -0.02 -0.03 -0.02 0.01 0.02 0.01 36 1 0.03 0.02 -0.03 -0.04 -0.07 -0.02 0.01 0.02 0.02 37 8 0.00 0.02 0.02 0.02 -0.03 -0.04 -0.01 0.00 0.01 38 1 -0.03 0.05 0.08 0.06 -0.05 -0.11 -0.01 -0.01 0.00 39 6 -0.02 0.01 -0.02 0.03 -0.03 0.03 -0.01 0.03 0.00 40 8 0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.01 41 8 -0.01 0.00 0.02 0.00 0.01 -0.01 0.01 -0.01 -0.01 42 6 0.01 0.02 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 43 1 0.00 0.02 0.02 0.00 0.00 0.00 0.00 -0.02 -0.03 44 1 0.00 0.03 0.03 0.00 -0.02 -0.01 0.00 -0.01 -0.02 45 1 -0.01 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 46 6 -0.02 -0.02 0.02 0.04 0.06 0.01 0.00 0.06 0.00 47 6 0.01 -0.03 0.03 0.00 0.00 -0.02 -0.03 0.01 -0.03 48 6 0.00 0.01 0.00 -0.02 -0.07 -0.01 0.00 -0.11 0.00 49 6 0.01 0.07 0.02 -0.02 -0.03 -0.01 0.00 -0.08 -0.02 50 6 0.01 0.02 0.00 0.07 0.02 -0.02 0.01 0.01 0.06 51 1 -0.04 0.02 -0.01 0.09 0.17 0.03 -0.01 0.01 0.01 52 1 -0.06 -0.01 -0.04 0.00 -0.08 -0.03 0.09 -0.11 -0.01 53 1 0.01 0.09 0.01 -0.10 0.02 -0.01 -0.07 -0.02 -0.03 54 1 0.03 0.00 -0.01 0.05 0.05 -0.02 0.00 0.02 0.06 55 1 0.01 -0.02 0.03 0.02 0.04 -0.01 -0.01 0.09 0.01 56 8 0.01 -0.03 -0.01 -0.03 0.01 0.00 -0.06 0.05 0.00 57 8 -0.01 0.02 0.02 0.03 0.00 -0.02 0.00 -0.10 -0.07 58 8 0.01 -0.01 -0.02 0.01 0.02 0.01 0.00 0.02 0.02 59 1 0.01 0.00 -0.01 -0.01 -0.03 0.01 -0.02 -0.05 -0.04 60 8 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.01 0.02 -0.02 61 1 -0.06 -0.05 0.04 -0.01 0.00 -0.02 0.07 0.07 -0.05 62 6 -0.05 -0.02 0.00 -0.06 0.01 0.01 0.07 0.05 -0.02 63 8 0.01 0.00 -0.01 0.02 -0.01 0.02 0.00 -0.01 0.05 64 8 0.01 0.01 0.00 0.01 -0.01 -0.03 -0.02 -0.03 -0.03 65 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.02 0.00 66 1 -0.01 0.02 0.01 0.00 -0.04 -0.02 0.01 -0.07 -0.03 67 1 0.00 0.00 0.01 0.01 -0.05 -0.02 0.01 -0.03 -0.03 68 1 0.00 -0.01 0.01 -0.02 0.02 -0.01 -0.01 0.05 -0.02 69 6 0.00 0.00 -0.01 0.01 -0.02 0.00 -0.04 -0.01 -0.03 70 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.07 71 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.07 0.06 72 6 -0.01 -0.01 -0.02 0.01 0.02 0.01 0.17 0.16 0.16 73 6 -0.01 0.00 -0.02 0.02 0.00 0.02 0.06 0.24 -0.04 74 1 0.00 0.02 0.00 0.04 -0.03 -0.03 -0.12 0.08 0.09 75 1 0.02 0.01 -0.04 0.01 0.01 -0.03 -0.10 -0.21 0.16 76 1 -0.01 -0.03 -0.02 0.01 0.04 0.01 0.10 0.14 0.24 77 1 0.02 0.00 -0.01 0.00 0.03 0.03 0.01 0.36 0.05 78 1 0.00 0.00 0.01 0.01 0.00 -0.02 0.05 0.00 -0.11 79 8 0.00 0.02 0.00 -0.01 0.00 0.00 -0.07 0.03 0.06 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.02 81 1 -0.01 0.01 -0.01 -0.02 0.01 0.00 -0.02 0.01 0.01 82 8 0.00 0.00 0.00 0.00 -0.01 0.01 -0.05 -0.10 0.00 83 1 -0.02 0.05 -0.03 -0.03 0.02 -0.02 -0.06 -0.10 -0.01 84 8 -0.01 -0.03 0.02 -0.02 -0.03 0.02 -0.04 -0.03 0.01 85 1 0.22 0.87 -0.17 0.20 0.74 -0.17 0.12 0.05 -0.20 86 6 0.01 -0.02 0.00 -0.01 0.00 -0.01 0.10 -0.19 -0.04 87 8 0.00 0.01 0.00 0.01 0.00 0.00 0.08 0.09 -0.10 88 8 -0.01 0.00 0.00 0.00 0.00 0.01 -0.13 -0.02 0.07 89 1 0.01 0.00 0.03 0.01 0.00 0.01 0.13 -0.06 0.27 97 98 99 A A A Frequencies -- 739.5416 761.0255 769.4274 Red. masses -- 5.2560 2.8383 6.5630 Frc consts -- 1.6937 0.9685 2.2892 IR Inten -- 7.2208 106.2563 9.6302 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.00 0.00 0.00 0.01 -0.35 0.07 2 6 -0.03 -0.04 0.03 0.00 0.00 0.00 -0.03 0.05 0.10 3 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.06 4 6 0.02 0.00 0.01 0.00 0.00 0.00 -0.06 0.01 -0.12 5 6 0.02 0.01 0.01 0.00 0.00 0.00 -0.02 -0.06 -0.04 6 1 0.02 0.02 0.00 0.00 0.00 0.00 0.12 -0.02 0.13 7 1 0.00 0.00 0.03 0.00 0.00 0.00 -0.04 0.01 -0.13 8 1 0.02 0.06 -0.01 0.00 0.00 0.00 0.03 0.60 -0.17 9 1 -0.04 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.08 10 8 -0.01 0.00 -0.03 0.00 0.00 0.00 0.04 0.02 -0.09 11 8 -0.04 0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 12 8 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 0.05 -0.04 14 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 15 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.01 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.21 0.46 -0.08 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 -0.05 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 -0.04 0.05 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.09 0.02 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.07 -0.07 0.06 21 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.04 22 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.09 -0.13 0.06 23 6 0.03 -0.05 -0.05 0.00 0.00 0.00 0.01 -0.02 0.00 24 6 -0.04 -0.07 0.14 0.00 0.00 0.00 0.01 0.01 -0.01 25 6 -0.04 -0.02 0.05 0.00 0.00 0.00 0.01 0.00 -0.01 26 6 0.03 0.08 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 27 6 0.09 0.07 -0.08 0.00 0.00 0.00 0.00 -0.01 -0.01 28 1 0.03 -0.05 -0.06 0.00 0.00 0.00 0.02 -0.04 -0.02 29 1 0.02 -0.06 -0.06 0.00 0.00 0.00 0.01 0.00 -0.02 30 1 0.05 0.07 -0.06 0.00 0.00 0.00 0.00 0.01 0.01 31 1 0.15 0.11 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 32 1 -0.13 0.03 0.18 0.00 0.00 0.00 0.02 -0.01 -0.02 33 8 -0.04 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.01 34 8 0.07 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 35 8 -0.02 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 38 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.02 -0.03 0.01 39 6 0.01 -0.06 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 40 8 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 41 8 -0.03 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 0.01 0.01 45 1 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.02 -0.11 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 47 6 0.04 -0.04 0.08 0.00 0.00 -0.02 0.00 0.00 0.00 48 6 0.02 0.22 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 49 6 0.03 0.15 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 50 6 -0.03 -0.02 -0.10 0.00 0.00 0.00 0.00 0.00 0.01 51 1 0.00 -0.06 -0.02 0.00 0.00 0.01 -0.02 -0.01 0.00 52 1 -0.14 0.21 0.01 0.00 0.00 0.01 0.01 -0.01 0.00 53 1 0.18 0.03 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 54 1 -0.03 -0.07 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 55 1 0.00 -0.13 0.04 0.01 0.00 -0.02 0.00 0.01 0.00 56 8 0.08 -0.07 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 57 8 -0.06 -0.03 0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 58 8 0.01 -0.04 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 59 1 0.03 0.04 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 60 8 -0.02 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.15 -0.12 0.08 0.00 0.00 0.00 0.01 0.01 0.00 62 6 -0.10 -0.09 0.03 0.01 0.00 0.00 0.01 0.01 0.00 63 8 0.00 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 64 8 0.04 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.02 0.12 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 67 1 -0.02 0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.02 -0.08 0.04 0.00 0.00 0.00 0.00 0.01 0.00 69 6 -0.06 0.04 -0.05 -0.02 -0.05 0.05 0.00 0.00 0.00 70 6 0.01 0.01 0.02 0.01 0.14 0.21 0.00 0.00 0.00 71 6 0.01 -0.04 0.05 -0.14 0.03 0.08 0.00 0.00 0.00 72 6 0.05 0.04 0.04 0.01 0.02 -0.02 0.00 0.00 0.00 73 6 -0.03 0.14 -0.09 -0.02 0.05 0.02 0.00 0.00 0.00 74 1 -0.20 0.16 0.13 -0.05 -0.08 0.06 0.00 0.00 0.00 75 1 -0.05 -0.13 0.09 -0.16 -0.04 0.04 0.00 0.00 0.00 76 1 0.01 -0.06 0.08 0.06 0.04 -0.09 0.00 0.00 0.00 77 1 0.03 0.16 -0.04 -0.08 0.16 0.09 0.00 0.00 0.00 78 1 0.01 0.01 0.01 -0.08 0.19 0.26 0.00 0.00 0.00 79 8 -0.02 0.02 0.02 0.04 -0.07 -0.04 0.00 0.00 0.00 80 8 0.01 0.00 -0.01 0.04 0.02 -0.06 0.00 0.00 0.00 81 1 0.04 0.00 -0.02 0.19 0.18 -0.25 0.00 0.00 0.00 82 8 -0.03 -0.06 -0.02 -0.04 -0.14 -0.08 0.00 0.00 0.00 83 1 0.01 -0.04 0.00 0.20 0.10 -0.02 0.00 0.00 0.00 84 8 0.00 0.00 -0.01 0.04 -0.01 -0.05 0.00 0.00 0.00 85 1 -0.05 -0.32 0.01 0.06 0.06 -0.06 0.00 0.01 0.00 86 6 0.10 -0.15 0.01 0.01 0.02 0.00 0.00 0.00 0.00 87 8 0.03 0.06 -0.06 0.03 -0.04 0.00 0.00 0.00 0.00 88 8 -0.08 -0.01 0.02 0.01 0.03 0.00 0.00 0.00 0.00 89 1 0.07 -0.03 0.15 -0.44 0.40 -0.31 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 779.4926 789.4936 807.9138 Red. masses -- 5.2070 5.7096 1.6119 Frc consts -- 1.8641 2.0968 0.6199 IR Inten -- 17.2608 48.5108 39.3110 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.13 0.01 0.01 0.02 0.00 0.00 0.00 2 6 0.08 -0.17 0.11 -0.05 -0.06 0.03 0.00 0.00 0.00 3 6 -0.02 0.07 0.27 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 -0.07 0.02 -0.05 0.02 0.00 0.01 0.00 0.00 0.00 5 6 -0.04 0.01 -0.08 0.04 0.02 0.01 0.00 0.00 0.00 6 1 -0.04 0.09 0.26 0.01 0.03 -0.02 0.00 0.00 0.00 7 1 0.08 -0.04 -0.20 -0.02 0.00 0.04 0.00 0.00 0.00 8 1 -0.02 -0.29 0.17 0.04 0.00 0.00 0.00 0.00 0.00 9 1 0.20 -0.21 0.03 -0.04 -0.06 0.06 0.00 0.00 0.00 10 8 0.16 -0.04 -0.19 -0.03 0.00 -0.02 0.00 0.00 0.00 11 8 0.03 0.00 0.06 -0.06 0.04 0.01 0.00 0.00 0.00 12 8 -0.01 0.06 -0.06 0.00 0.03 -0.01 0.00 0.00 0.00 13 1 0.07 0.39 -0.26 -0.01 0.03 -0.02 0.00 0.00 0.00 14 8 -0.01 -0.03 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 0.01 -0.07 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 16 6 -0.17 -0.06 0.06 0.00 -0.02 0.00 0.00 0.00 0.00 17 8 0.04 0.05 0.08 0.00 0.00 -0.02 0.00 0.00 0.00 18 8 -0.10 0.11 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.08 -0.08 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 20 1 0.07 -0.08 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 21 1 0.11 -0.14 0.02 -0.02 0.02 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 -0.04 0.04 0.01 0.10 -0.09 -0.06 -0.01 0.00 0.00 24 6 -0.01 -0.01 0.01 0.08 -0.04 0.09 0.00 0.00 0.00 25 6 0.01 -0.01 0.01 0.13 -0.11 -0.01 0.00 0.00 0.00 26 6 -0.06 -0.02 -0.04 0.01 0.07 -0.04 0.00 0.00 0.00 27 6 -0.04 0.03 -0.05 0.13 0.04 -0.12 0.00 0.00 0.00 28 1 -0.07 0.09 0.08 0.07 -0.20 -0.10 0.00 0.01 0.00 29 1 0.03 0.01 0.00 0.22 -0.21 -0.22 0.00 0.00 0.00 30 1 -0.09 -0.10 -0.07 -0.05 0.05 0.01 0.00 0.00 0.00 31 1 0.02 0.00 -0.05 0.16 0.06 -0.07 0.00 0.00 0.01 32 1 -0.02 -0.01 0.00 -0.07 0.00 0.04 0.00 0.00 0.00 33 8 0.00 -0.01 0.00 -0.04 0.05 0.11 0.00 0.00 -0.01 34 8 0.00 0.01 0.00 -0.03 0.06 -0.11 0.00 0.00 0.00 35 8 0.01 0.02 0.00 -0.05 -0.05 -0.02 0.00 0.00 0.00 36 1 0.03 0.04 0.00 0.06 0.12 -0.01 0.00 0.00 0.00 37 8 0.01 0.00 0.00 -0.04 0.02 0.06 0.00 0.00 0.00 38 1 -0.02 0.02 0.06 -0.06 0.04 0.11 0.00 0.00 0.00 39 6 0.02 0.00 0.02 -0.04 -0.04 -0.04 0.00 0.00 0.00 40 8 -0.02 0.00 0.01 0.04 0.01 -0.02 0.00 0.00 0.00 41 8 0.01 0.01 -0.02 -0.04 -0.01 0.04 0.00 0.00 0.00 42 6 0.00 -0.01 -0.01 0.02 0.03 0.03 0.00 0.00 0.00 43 1 0.00 -0.02 -0.02 0.00 0.06 0.07 0.00 0.00 0.00 44 1 0.00 -0.02 -0.03 0.01 0.06 0.08 0.00 0.00 0.00 45 1 0.02 0.02 0.01 -0.04 -0.04 -0.01 0.00 0.00 0.00 46 6 -0.01 0.00 0.00 -0.17 0.08 0.06 0.00 0.01 0.01 47 6 0.00 0.00 0.00 0.05 -0.05 0.05 0.01 0.00 -0.02 48 6 0.00 -0.01 0.00 0.06 -0.13 0.02 0.00 0.01 0.00 49 6 0.00 0.00 0.00 -0.01 -0.05 -0.01 -0.01 -0.01 0.00 50 6 -0.01 0.01 0.00 -0.16 0.09 -0.06 0.00 0.00 -0.01 51 1 -0.01 -0.01 0.00 -0.29 -0.12 0.00 0.00 0.01 0.01 52 1 0.01 -0.01 0.00 0.09 -0.16 -0.05 0.01 0.01 0.01 53 1 0.00 0.00 0.00 -0.02 -0.07 0.01 0.00 -0.02 0.00 54 1 0.00 0.01 0.00 -0.11 0.11 -0.08 0.00 0.01 0.00 55 1 0.00 0.00 0.00 0.08 0.01 0.07 0.00 -0.01 -0.03 56 8 0.00 0.00 0.00 0.04 0.05 0.03 0.00 -0.01 0.00 57 8 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 58 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 59 1 0.00 0.00 -0.01 0.02 0.02 -0.14 0.00 0.00 0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 61 1 0.00 0.00 0.00 -0.05 -0.02 -0.01 0.01 0.01 -0.01 62 6 0.01 0.01 0.00 0.19 0.15 -0.07 0.01 0.01 0.00 63 8 0.00 0.00 0.01 -0.01 -0.02 0.13 0.00 0.00 0.01 64 8 0.00 0.00 0.00 -0.08 -0.04 -0.09 -0.01 0.00 -0.01 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 0.00 0.02 -0.18 -0.08 0.00 -0.01 -0.01 67 1 0.00 0.00 0.00 0.02 -0.08 -0.08 0.00 -0.01 -0.01 68 1 0.00 0.01 0.00 -0.04 0.16 -0.05 0.00 0.01 0.00 69 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.04 0.01 70 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 -0.06 0.02 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.11 -0.04 -0.05 72 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.02 0.00 -0.02 73 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.03 74 1 0.00 0.00 0.00 -0.03 0.01 0.01 0.05 0.13 0.02 75 1 0.00 0.00 0.00 0.01 -0.01 -0.02 0.17 -0.05 -0.15 76 1 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.04 -0.03 0.00 77 1 0.00 0.00 0.00 0.03 -0.02 -0.03 -0.02 -0.01 0.03 78 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.03 0.03 79 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 0.08 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.02 81 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.04 -0.02 0.04 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 0.00 0.01 -0.01 -0.11 -0.11 -0.02 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 0.00 0.05 0.01 -0.03 0.00 0.05 86 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 -0.07 -0.01 87 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 -0.01 0.00 88 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 89 1 0.00 0.00 0.00 0.02 -0.02 0.00 -0.62 0.58 -0.35 103 104 105 A A A Frequencies -- 813.1679 816.0695 826.3540 Red. masses -- 4.9736 5.5489 3.2137 Frc consts -- 1.9377 2.1773 1.2930 IR Inten -- 1.9528 9.5200 12.8335 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 -0.01 0.00 0.03 -0.01 0.00 0.00 2 6 -0.10 -0.03 0.05 0.00 -0.04 0.02 0.03 -0.01 -0.01 3 6 -0.02 0.01 0.05 0.01 -0.01 -0.05 0.01 0.00 -0.02 4 6 0.04 0.00 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 5 6 0.07 0.02 0.00 0.01 0.01 0.02 -0.02 0.00 0.00 6 1 0.03 0.01 0.07 0.00 0.02 -0.07 -0.01 0.00 -0.03 7 1 0.02 0.01 0.04 -0.05 -0.01 0.03 -0.01 0.00 -0.01 8 1 0.07 -0.03 -0.01 0.01 0.01 0.01 -0.02 0.00 0.01 9 1 -0.08 -0.05 0.01 0.02 -0.04 0.05 0.03 0.00 0.01 10 8 -0.03 -0.02 -0.07 -0.02 0.02 0.03 0.01 0.01 0.02 11 8 -0.08 0.07 -0.04 -0.01 0.02 0.04 0.01 -0.01 0.01 12 8 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 13 1 0.01 0.09 -0.05 -0.01 -0.03 0.03 -0.01 -0.02 0.01 14 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.03 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 16 6 -0.02 -0.03 0.01 0.02 0.01 -0.01 0.01 0.01 0.00 17 8 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 19 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 21 1 -0.01 0.01 0.00 -0.02 0.02 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 0.11 -0.11 -0.01 0.17 0.04 0.04 -0.02 0.02 0.00 24 6 0.02 0.06 -0.07 -0.07 -0.13 0.03 0.00 -0.01 0.02 25 6 0.02 -0.01 -0.01 0.01 -0.03 0.04 0.01 -0.01 0.01 26 6 0.05 0.00 0.05 -0.10 -0.01 -0.09 -0.01 0.01 -0.02 27 6 0.10 0.00 -0.09 0.08 0.00 -0.11 -0.01 0.01 0.01 28 1 0.09 -0.24 -0.09 0.15 -0.06 -0.02 -0.03 0.04 0.02 29 1 -0.05 -0.05 0.03 0.10 0.01 -0.02 0.03 -0.01 -0.02 30 1 0.02 0.03 0.10 -0.13 -0.10 -0.12 -0.02 -0.01 -0.03 31 1 0.05 0.01 -0.12 0.17 -0.13 -0.19 0.01 0.02 0.03 32 1 0.00 0.01 -0.13 -0.15 -0.15 -0.02 -0.01 0.01 0.04 33 8 -0.02 0.04 0.12 -0.10 -0.06 0.03 0.01 0.00 -0.01 34 8 -0.03 -0.01 -0.05 0.01 0.03 0.00 -0.01 0.00 -0.01 35 8 -0.03 -0.04 -0.02 0.01 0.03 0.01 0.00 0.00 0.00 36 1 -0.04 -0.04 0.00 0.07 0.12 0.02 0.02 0.03 0.00 37 8 -0.04 0.03 0.05 0.03 0.00 0.00 0.00 -0.01 -0.01 38 1 0.01 0.00 -0.04 -0.04 0.07 0.14 -0.01 0.01 0.03 39 6 -0.06 0.00 -0.06 0.00 0.30 -0.02 0.01 -0.01 0.01 40 8 0.04 0.00 -0.01 -0.21 -0.09 0.17 0.00 0.00 0.00 41 8 -0.03 -0.02 0.04 0.20 -0.03 -0.14 0.00 0.00 0.00 42 6 0.01 0.02 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 43 1 -0.01 0.04 0.05 0.03 -0.18 -0.26 0.00 0.00 0.00 44 1 0.01 0.05 0.07 0.03 -0.11 -0.23 0.00 0.00 0.00 45 1 -0.04 -0.03 -0.02 0.24 0.34 0.18 0.00 -0.01 0.00 46 6 0.00 -0.07 0.03 0.00 -0.01 0.00 -0.01 -0.02 -0.05 47 6 -0.11 0.04 -0.12 -0.01 0.01 -0.01 -0.02 -0.03 0.16 48 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.07 0.01 49 6 0.07 0.03 0.04 0.00 0.00 0.00 0.01 0.05 0.01 50 6 0.09 -0.04 0.20 0.01 0.00 0.02 -0.02 0.05 -0.04 51 1 -0.07 -0.14 -0.02 -0.02 -0.03 0.00 -0.01 -0.03 -0.04 52 1 0.00 0.00 0.04 0.01 0.00 0.01 -0.01 -0.11 -0.10 53 1 0.04 0.16 -0.05 0.01 0.01 -0.01 -0.04 0.09 0.01 54 1 0.23 -0.13 0.16 0.02 0.02 0.02 -0.05 0.04 -0.03 55 1 -0.16 0.04 -0.13 -0.02 0.01 -0.01 0.05 0.09 0.21 56 8 -0.05 0.02 -0.06 -0.01 0.00 -0.01 0.00 0.06 0.01 57 8 -0.04 -0.02 -0.06 0.00 0.00 -0.01 -0.05 -0.02 -0.05 58 8 -0.01 0.02 0.04 0.00 0.00 0.00 0.02 -0.01 -0.07 59 1 -0.03 -0.04 0.06 0.00 0.00 0.00 0.03 0.02 -0.11 60 8 0.02 0.03 -0.06 0.00 0.00 0.00 -0.01 -0.01 0.02 61 1 0.07 0.04 -0.01 -0.03 -0.01 -0.02 -0.05 -0.04 0.05 62 6 0.01 -0.10 0.02 0.00 -0.01 0.00 -0.04 -0.04 0.02 63 8 -0.03 0.01 -0.11 0.00 0.00 -0.01 0.00 0.00 -0.03 64 8 0.03 0.01 0.10 0.00 0.00 0.01 0.02 0.00 0.03 65 6 -0.01 0.03 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 66 1 -0.01 0.14 0.07 0.00 0.02 0.01 -0.01 0.05 0.02 67 1 -0.01 0.10 0.08 0.00 0.01 0.01 -0.01 0.03 0.02 68 1 0.06 -0.17 0.05 0.01 -0.02 0.01 0.01 -0.04 0.01 69 6 0.06 -0.04 0.05 0.01 0.00 0.00 0.05 -0.09 -0.01 70 6 -0.04 0.00 -0.09 0.00 0.00 -0.01 -0.03 -0.01 -0.12 71 6 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 72 6 0.05 0.03 0.05 0.00 0.00 0.00 0.07 0.04 0.07 73 6 -0.01 0.00 0.06 0.00 0.00 0.01 0.11 0.03 -0.13 74 1 0.12 -0.11 -0.03 0.01 -0.01 0.00 0.00 -0.21 -0.04 75 1 -0.07 0.03 0.08 0.00 0.00 0.01 -0.08 -0.01 0.12 76 1 0.05 0.08 0.06 0.00 0.01 0.01 0.02 0.07 0.12 77 1 -0.11 0.04 0.06 -0.01 0.00 0.00 0.12 -0.01 -0.17 78 1 0.01 -0.04 -0.11 0.00 0.00 -0.01 0.06 -0.01 -0.19 79 8 0.06 0.01 0.01 0.00 0.00 0.00 -0.04 -0.08 0.07 80 8 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.03 -0.02 81 1 -0.07 -0.04 0.07 -0.01 0.00 0.01 -0.07 -0.02 0.07 82 8 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.03 83 1 -0.02 0.00 0.02 0.00 0.00 0.00 -0.05 -0.03 0.01 84 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.05 0.03 0.03 85 1 0.05 -0.02 -0.07 0.00 -0.01 0.00 -0.01 -0.07 -0.03 86 6 -0.04 0.03 -0.04 0.00 0.00 0.00 -0.01 0.08 0.04 87 8 0.03 -0.02 0.00 0.00 0.00 0.00 -0.04 -0.06 0.07 88 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.06 0.05 -0.03 89 1 -0.24 0.21 -0.11 -0.03 0.03 -0.02 -0.46 0.39 -0.38 106 107 108 A A A Frequencies -- 833.8366 841.9951 852.5961 Red. masses -- 4.8204 3.8214 2.1007 Frc consts -- 1.9747 1.5962 0.8997 IR Inten -- 5.8508 120.6206 12.8142 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.01 0.01 -0.02 0.01 0.04 -0.07 2 6 0.16 -0.09 -0.02 -0.07 0.08 0.00 -0.03 0.08 -0.01 3 6 0.05 -0.03 -0.11 -0.03 0.01 0.05 -0.02 0.01 0.02 4 6 -0.06 0.01 -0.03 0.02 -0.01 0.01 0.01 -0.02 0.00 5 6 -0.11 0.01 0.02 0.04 -0.02 -0.01 0.01 -0.15 0.01 6 1 -0.04 0.05 -0.20 0.01 -0.03 0.10 0.00 -0.03 0.06 7 1 -0.07 -0.03 -0.05 0.04 0.02 0.02 -0.01 0.05 0.05 8 1 -0.10 -0.05 0.08 0.05 0.11 -0.07 0.07 0.84 -0.29 9 1 0.16 -0.06 0.13 -0.08 0.06 -0.09 -0.06 0.07 -0.06 10 8 0.02 0.07 0.12 0.00 -0.03 -0.05 0.01 -0.01 -0.03 11 8 0.07 -0.07 0.08 -0.01 0.02 -0.03 0.00 -0.01 0.00 12 8 -0.01 0.04 -0.02 0.00 -0.03 0.02 0.00 -0.03 0.02 13 1 -0.03 -0.10 0.07 0.02 0.03 -0.02 0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.02 15 1 0.02 -0.07 -0.01 -0.01 0.03 0.00 -0.01 0.08 0.00 16 6 0.04 0.04 -0.02 -0.02 -0.02 0.01 -0.06 -0.07 0.01 17 8 -0.01 -0.01 0.00 0.00 0.01 0.01 0.01 0.02 0.03 18 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.01 0.02 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 21 1 0.00 0.01 0.00 0.01 -0.01 0.00 0.04 -0.06 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.02 23 6 -0.11 0.09 -0.03 0.02 -0.02 0.01 0.00 0.00 -0.01 24 6 -0.02 -0.03 0.09 0.00 -0.01 -0.01 0.00 -0.02 0.04 25 6 0.00 -0.05 0.06 -0.03 0.04 -0.02 0.00 -0.01 0.00 26 6 -0.07 0.03 -0.10 0.03 -0.01 0.03 0.00 0.02 -0.02 27 6 -0.02 0.07 -0.02 -0.01 -0.04 0.04 -0.01 -0.01 0.03 28 1 -0.15 0.18 0.10 0.06 -0.03 -0.04 0.02 0.01 -0.02 29 1 0.08 -0.04 -0.03 -0.05 0.04 0.01 0.04 -0.01 -0.05 30 1 -0.12 -0.09 -0.15 0.08 0.06 0.04 0.02 0.04 -0.02 31 1 0.10 0.08 0.09 -0.05 -0.04 0.00 0.00 0.00 0.05 32 1 -0.13 0.09 0.13 0.04 -0.03 -0.01 -0.02 0.02 0.07 33 8 0.02 -0.01 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 34 8 0.02 0.02 -0.07 0.03 0.00 0.03 0.01 0.00 -0.01 35 8 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 36 1 0.05 0.09 0.01 -0.02 -0.05 -0.01 0.01 0.02 0.00 37 8 0.03 -0.02 -0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 38 1 -0.05 0.06 0.13 0.03 -0.03 -0.06 -0.01 -0.02 0.01 39 6 0.04 -0.08 0.05 0.00 0.03 -0.01 0.01 0.01 0.01 40 8 0.02 0.02 -0.03 -0.02 -0.01 0.02 -0.01 0.00 0.01 41 8 -0.03 0.02 0.00 0.02 0.00 -0.01 0.01 0.00 -0.01 42 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.01 0.03 0.00 -0.01 -0.02 0.00 -0.01 -0.01 44 1 -0.01 -0.01 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.01 45 1 -0.03 -0.05 -0.03 0.03 0.04 0.02 0.01 0.02 0.01 46 6 -0.08 -0.01 0.07 0.01 0.01 -0.01 -0.03 0.01 0.02 47 6 -0.06 -0.01 -0.12 -0.03 -0.05 -0.01 0.01 0.00 -0.01 48 6 0.02 0.02 0.00 -0.01 0.18 0.00 0.03 -0.06 0.01 49 6 0.07 0.01 0.04 0.03 -0.01 0.02 0.00 0.01 0.00 50 6 -0.01 0.00 0.03 -0.03 -0.09 -0.04 -0.02 0.06 -0.05 51 1 -0.15 -0.11 0.03 0.04 0.04 0.01 -0.04 -0.01 0.01 52 1 0.04 0.04 0.05 -0.07 0.19 0.04 0.05 -0.07 0.00 53 1 0.13 0.01 0.01 0.19 -0.16 0.04 -0.02 0.01 0.01 54 1 0.09 -0.04 0.01 -0.10 -0.16 -0.03 -0.01 0.12 -0.05 55 1 -0.13 -0.09 -0.16 -0.06 -0.22 -0.07 0.02 0.04 0.01 56 8 0.02 -0.01 -0.01 0.07 -0.09 0.03 0.00 0.03 0.00 57 8 -0.05 0.00 -0.03 -0.06 0.00 -0.01 0.00 0.00 -0.01 58 8 -0.01 0.01 0.05 -0.01 -0.02 0.01 0.00 0.01 0.00 59 1 -0.02 -0.02 0.04 -0.01 -0.01 0.12 0.01 0.02 -0.07 60 8 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.02 61 1 0.02 0.01 -0.02 -0.01 0.01 -0.05 -0.02 -0.02 0.02 62 6 0.08 0.00 -0.02 0.00 0.11 -0.05 0.02 -0.03 0.01 63 8 -0.02 0.00 -0.02 0.04 -0.02 0.15 -0.02 0.01 -0.06 64 8 -0.02 0.00 0.02 -0.05 0.00 -0.13 0.01 0.00 0.05 65 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 -0.01 66 1 0.00 0.01 0.01 0.01 -0.15 -0.09 0.00 0.05 0.03 67 1 0.00 0.03 0.01 0.01 -0.10 -0.09 0.00 0.03 0.04 68 1 0.02 -0.04 0.01 -0.08 0.26 -0.05 0.04 -0.11 0.02 69 6 0.03 -0.02 0.08 0.02 -0.04 0.04 0.00 0.01 0.03 70 6 -0.06 0.01 -0.11 -0.06 0.01 -0.16 -0.01 0.00 -0.02 71 6 -0.07 0.03 0.01 -0.08 0.03 0.02 -0.01 0.00 0.01 72 6 0.03 0.00 0.04 0.04 0.00 0.05 -0.01 -0.01 0.00 73 6 -0.08 0.00 0.09 -0.04 0.02 0.00 -0.04 0.00 0.03 74 1 0.05 -0.07 0.03 -0.04 -0.12 0.03 0.00 0.01 0.03 75 1 -0.13 0.06 0.15 -0.17 0.06 0.21 -0.02 0.01 0.04 76 1 0.05 -0.01 0.02 0.04 -0.03 0.05 0.00 -0.03 -0.01 77 1 -0.20 0.06 0.10 -0.11 0.05 0.00 -0.07 0.02 0.04 78 1 0.01 -0.07 -0.13 0.05 -0.07 -0.19 0.00 -0.01 -0.02 79 8 0.13 0.02 0.00 0.10 -0.02 0.03 0.04 0.01 -0.01 80 8 0.01 -0.02 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 81 1 -0.08 -0.06 0.08 -0.10 -0.07 0.10 -0.02 -0.02 0.02 82 8 0.01 0.03 0.03 0.01 0.03 0.03 0.00 0.01 0.00 83 1 0.03 0.07 0.02 0.03 0.08 0.02 0.01 0.02 0.01 84 8 0.01 -0.02 -0.03 0.00 -0.01 -0.01 0.01 -0.01 -0.01 85 1 0.09 0.06 -0.10 0.09 0.11 -0.11 0.00 -0.02 0.00 86 6 -0.04 0.01 -0.06 -0.02 0.02 -0.02 -0.01 -0.01 -0.02 87 8 0.05 0.00 -0.03 0.02 -0.02 0.00 0.02 0.00 -0.02 88 8 -0.02 -0.03 0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 89 1 -0.10 0.10 0.01 -0.24 0.21 -0.12 0.00 0.01 0.02 109 110 111 A A A Frequencies -- 857.4192 871.5636 883.7802 Red. masses -- 2.7672 4.2396 3.8129 Frc consts -- 1.1986 1.8974 1.7547 IR Inten -- 13.4109 6.7839 42.0872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 0.01 -0.02 -0.01 0.00 0.00 0.00 2 6 0.05 -0.07 0.02 -0.06 0.18 -0.06 -0.01 0.05 -0.02 3 6 0.02 -0.02 -0.05 -0.03 0.03 0.06 -0.01 0.01 0.01 4 6 -0.02 -0.01 -0.02 0.02 -0.01 0.03 0.00 0.00 0.01 5 6 -0.03 -0.12 0.03 0.03 0.05 -0.04 0.00 0.01 -0.01 6 1 0.00 0.03 -0.09 -0.01 -0.07 0.14 0.00 -0.02 0.03 7 1 -0.07 0.02 0.03 0.08 0.00 -0.01 0.02 0.00 0.00 8 1 0.01 0.72 -0.20 0.01 -0.33 0.06 0.00 -0.06 0.01 9 1 0.07 -0.05 0.12 -0.15 0.15 -0.23 -0.04 0.05 -0.06 10 8 0.01 0.04 0.03 0.00 -0.06 -0.04 0.00 -0.01 -0.01 11 8 0.00 -0.01 0.03 0.02 -0.02 0.00 0.01 -0.01 0.01 12 8 0.00 0.04 -0.02 0.01 -0.08 0.04 0.00 -0.02 0.01 13 1 -0.01 -0.02 0.02 0.02 -0.01 -0.01 0.00 -0.01 0.00 14 8 0.00 0.03 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.02 -0.04 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 21 1 0.02 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 23 6 -0.01 0.02 0.00 -0.02 0.01 -0.02 -0.01 0.01 -0.01 24 6 -0.01 0.02 -0.03 -0.03 -0.06 0.11 -0.02 -0.01 0.03 25 6 -0.01 -0.01 0.02 -0.06 0.01 0.05 -0.04 0.01 0.03 26 6 -0.02 -0.01 -0.01 -0.01 0.06 -0.04 -0.01 0.02 -0.02 27 6 0.02 0.03 -0.05 -0.03 -0.03 0.08 0.00 0.00 0.01 28 1 -0.05 0.02 0.05 0.03 0.04 -0.06 0.00 0.01 -0.01 29 1 -0.03 0.00 0.06 0.04 0.02 -0.07 -0.02 0.02 0.02 30 1 -0.06 -0.07 -0.02 0.09 0.11 -0.09 0.02 0.03 -0.04 31 1 0.07 0.01 -0.05 -0.01 0.02 0.16 0.02 0.01 0.05 32 1 -0.04 0.01 -0.05 -0.12 0.08 0.19 -0.07 0.04 0.05 33 8 0.00 0.00 0.04 0.02 0.00 -0.06 0.01 0.00 -0.01 34 8 0.00 0.00 -0.02 0.09 0.00 -0.08 0.05 -0.01 -0.04 35 8 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 36 1 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 37 8 0.00 0.01 0.00 0.03 -0.03 -0.03 0.01 -0.01 -0.01 38 1 -0.02 0.02 0.04 0.01 -0.02 0.00 0.00 0.00 0.01 39 6 0.00 -0.02 0.00 0.03 0.00 0.02 0.01 0.00 0.01 40 8 0.02 0.01 -0.01 -0.03 -0.01 0.01 -0.01 0.00 0.00 41 8 -0.02 0.00 0.01 0.02 0.01 -0.02 0.00 0.00 -0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 43 1 0.00 0.01 0.02 0.01 -0.01 -0.02 0.00 0.00 0.00 44 1 0.00 0.01 0.02 0.00 -0.02 -0.03 0.00 0.00 -0.01 45 1 -0.02 -0.03 -0.02 0.03 0.04 0.03 0.01 0.01 0.01 46 6 0.01 -0.02 -0.01 -0.16 -0.01 0.10 -0.05 -0.10 -0.10 47 6 -0.04 0.01 -0.02 -0.08 -0.02 -0.11 0.03 -0.02 0.13 48 6 -0.04 0.07 -0.02 -0.01 0.01 -0.02 -0.05 -0.11 -0.02 49 6 0.01 0.00 0.02 0.07 0.03 0.05 0.01 0.14 0.05 50 6 0.05 -0.10 0.12 0.02 -0.02 0.05 0.03 -0.08 0.09 51 1 -0.02 -0.04 -0.02 -0.26 -0.13 0.03 -0.08 -0.27 -0.08 52 1 -0.08 0.08 0.00 -0.03 0.02 0.02 -0.25 -0.18 -0.17 53 1 0.04 0.03 -0.02 0.10 0.06 0.01 -0.09 0.30 -0.02 54 1 0.10 -0.22 0.10 0.17 -0.10 0.01 0.05 -0.32 0.07 55 1 -0.07 -0.05 -0.04 -0.18 -0.09 -0.15 0.17 0.12 0.19 56 8 -0.01 -0.04 -0.02 0.01 0.01 -0.04 -0.03 0.10 0.03 57 8 -0.01 0.00 0.01 -0.04 0.00 0.00 0.01 0.01 -0.05 58 8 0.00 0.00 0.01 -0.01 0.01 0.04 0.02 0.01 -0.06 59 1 -0.02 -0.04 0.11 -0.03 -0.06 0.07 0.03 0.02 -0.03 60 8 0.02 0.02 -0.05 0.00 0.00 -0.02 0.01 0.01 -0.06 61 1 0.04 0.03 -0.03 0.00 0.00 -0.02 -0.05 -0.07 0.06 62 6 0.00 0.04 -0.03 0.13 0.02 -0.03 -0.03 -0.02 -0.05 63 8 0.02 -0.01 0.07 -0.03 0.00 -0.02 0.05 -0.04 0.11 64 8 -0.02 0.01 -0.06 -0.02 -0.01 0.03 -0.01 0.01 -0.06 65 6 0.00 0.02 0.01 0.00 -0.01 0.00 -0.02 0.10 0.02 66 1 0.00 -0.05 -0.04 0.01 0.00 0.01 -0.01 0.00 -0.04 67 1 0.00 -0.03 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.05 68 1 -0.04 0.14 -0.02 0.03 -0.05 0.00 -0.07 0.24 -0.01 69 6 0.01 -0.02 -0.07 0.02 -0.03 -0.09 0.06 0.00 0.14 70 6 0.03 -0.01 0.07 0.03 -0.01 0.07 -0.01 0.02 0.03 71 6 0.04 -0.01 -0.02 0.03 0.00 -0.03 0.06 -0.03 0.01 72 6 0.02 0.03 0.00 0.04 0.06 0.02 -0.04 -0.02 -0.04 73 6 0.08 -0.01 -0.05 0.08 -0.03 -0.03 -0.03 0.03 0.05 74 1 0.03 -0.01 -0.08 0.08 -0.03 -0.12 0.16 0.03 0.08 75 1 0.07 -0.03 -0.11 0.08 -0.03 -0.14 0.06 -0.06 -0.02 76 1 0.01 0.10 0.02 0.04 0.17 0.03 -0.06 -0.10 -0.03 77 1 0.14 -0.06 -0.07 0.13 -0.08 -0.06 -0.14 0.12 0.08 78 1 -0.01 0.04 0.07 -0.01 0.04 0.08 -0.06 0.06 0.04 79 8 -0.08 -0.01 0.01 -0.08 0.00 0.00 -0.02 0.03 -0.03 80 8 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 81 1 0.05 0.04 -0.05 0.05 0.04 -0.05 0.01 0.02 -0.02 82 8 -0.01 -0.03 -0.01 -0.01 -0.03 -0.01 0.00 0.00 -0.02 83 1 -0.03 -0.06 -0.01 -0.04 -0.08 -0.01 -0.02 -0.04 -0.01 84 8 -0.02 0.01 0.02 -0.03 0.01 0.03 0.02 -0.01 -0.01 85 1 -0.01 0.03 0.01 0.02 0.05 -0.03 -0.07 -0.12 0.09 86 6 0.03 0.01 0.04 0.03 0.01 0.05 -0.08 0.03 -0.08 87 8 -0.04 -0.01 0.04 -0.05 -0.01 0.05 0.06 0.01 -0.06 88 8 0.02 0.03 -0.02 0.03 0.03 -0.02 -0.02 -0.05 0.03 89 1 0.05 -0.05 -0.03 0.06 -0.07 -0.02 0.11 -0.08 0.12 112 113 114 A A A Frequencies -- 893.9890 896.2035 911.8342 Red. masses -- 3.3344 3.9210 4.2137 Frc consts -- 1.5701 1.8555 2.0642 IR Inten -- 12.5290 22.3231 44.3562 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 0.01 -0.01 0.01 -0.03 0.01 -0.04 0.20 -0.03 3 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.03 0.02 -0.01 4 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 -0.01 0.00 5 6 0.01 0.00 -0.01 0.00 0.00 0.01 -0.02 0.02 0.02 6 1 -0.03 0.00 0.01 0.01 0.01 -0.02 0.12 -0.08 0.09 7 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 8 1 0.01 -0.02 -0.01 0.00 0.03 0.00 -0.01 -0.10 0.13 9 1 -0.01 0.01 -0.02 0.03 -0.03 0.04 -0.18 0.18 -0.20 10 8 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.06 -0.04 11 8 0.00 0.01 0.02 0.00 0.01 -0.01 0.04 -0.07 0.06 12 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.07 0.04 13 1 0.00 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.11 0.05 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 0.02 -0.06 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 20 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 21 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 6 0.13 -0.11 0.13 -0.03 0.02 -0.03 -0.04 0.09 -0.06 24 6 -0.03 0.04 0.00 0.02 -0.01 -0.01 -0.04 -0.03 0.02 25 6 0.05 -0.11 0.07 0.02 0.02 -0.05 0.07 -0.07 0.02 26 6 -0.11 0.02 -0.14 0.04 -0.01 0.05 -0.01 0.05 -0.06 27 6 -0.03 0.10 0.11 0.01 -0.03 -0.03 0.06 0.02 -0.08 28 1 0.26 -0.16 -0.08 -0.07 0.03 0.02 -0.12 0.12 0.07 29 1 0.10 -0.08 0.03 0.00 0.01 -0.04 0.13 -0.09 -0.06 30 1 -0.23 -0.21 -0.18 0.06 0.05 0.08 -0.06 0.01 -0.04 31 1 -0.09 0.37 0.38 0.00 -0.11 -0.13 0.25 -0.11 -0.07 32 1 -0.07 0.22 0.13 0.06 -0.08 -0.05 -0.15 0.00 -0.01 33 8 0.02 0.03 -0.10 -0.01 -0.01 0.03 0.01 0.00 0.09 34 8 -0.04 0.01 0.02 -0.02 0.01 0.03 -0.08 0.02 -0.05 35 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.02 -0.01 -0.01 36 1 0.10 0.19 0.04 -0.01 -0.03 -0.01 0.06 0.12 0.02 37 8 0.03 -0.03 -0.03 -0.02 0.01 0.02 -0.01 0.00 0.02 38 1 -0.08 0.05 0.18 0.02 -0.02 -0.05 -0.05 0.02 0.10 39 6 -0.11 0.08 -0.06 0.03 -0.02 0.01 0.02 -0.04 0.03 40 8 0.08 0.01 -0.02 -0.02 0.00 0.01 0.00 0.01 -0.01 41 8 -0.03 -0.04 0.04 0.01 0.01 -0.01 -0.02 0.00 0.00 42 6 0.00 -0.03 -0.03 0.00 0.01 0.01 0.00 0.00 -0.01 43 1 -0.03 0.01 0.03 0.01 0.00 -0.01 0.00 0.00 0.01 44 1 -0.01 0.03 0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 45 1 -0.09 -0.11 -0.09 0.02 0.03 0.03 -0.01 -0.02 -0.01 46 6 0.07 0.01 -0.02 0.02 0.04 0.01 0.08 0.00 0.03 47 6 -0.04 0.00 0.01 -0.12 -0.05 0.02 -0.02 0.10 0.05 48 6 0.01 0.04 0.01 0.04 0.07 0.02 0.02 0.06 0.02 49 6 0.00 -0.03 -0.01 0.06 -0.03 0.01 -0.09 -0.10 -0.06 50 6 -0.01 0.01 0.01 -0.06 0.04 -0.10 0.05 0.04 0.12 51 1 0.10 0.05 0.00 0.05 0.13 0.03 0.03 0.04 -0.03 52 1 0.06 0.05 0.03 0.08 0.08 0.03 0.20 0.11 0.10 53 1 0.04 -0.07 0.00 0.19 -0.17 0.05 -0.15 -0.05 -0.07 54 1 -0.05 0.04 0.02 -0.15 0.09 -0.08 0.20 0.19 0.10 55 1 -0.04 -0.04 -0.01 -0.15 -0.16 -0.03 0.00 0.15 0.08 56 8 0.01 -0.03 0.00 0.07 -0.04 0.02 -0.01 -0.12 -0.08 57 8 -0.02 0.00 -0.02 -0.10 0.02 -0.08 0.03 0.00 0.05 58 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 59 1 0.00 -0.01 0.01 -0.01 -0.03 0.00 0.01 0.01 -0.02 60 8 0.00 0.00 0.01 -0.02 -0.01 0.03 0.01 0.01 0.00 61 1 0.00 0.02 -0.04 0.00 0.02 -0.02 0.09 0.06 -0.01 62 6 -0.05 0.00 0.01 0.00 0.01 0.02 -0.05 0.01 0.01 63 8 0.01 0.00 0.00 -0.01 0.02 -0.04 0.01 0.00 0.00 64 8 0.01 0.01 -0.01 0.01 0.00 0.01 0.00 0.01 -0.02 65 6 0.00 0.00 0.00 0.01 -0.04 -0.01 0.00 -0.01 0.00 66 1 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 -0.02 -0.01 67 1 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 -0.02 -0.01 68 1 -0.01 0.01 0.00 0.02 -0.08 0.00 -0.01 0.01 -0.01 69 6 0.04 -0.02 0.03 0.19 -0.10 0.14 0.04 -0.01 0.04 70 6 0.00 0.00 0.02 -0.01 0.02 0.08 -0.03 0.02 -0.04 71 6 0.03 -0.01 0.00 0.13 -0.04 -0.01 0.03 -0.04 0.06 72 6 0.00 0.01 -0.01 0.01 0.05 -0.03 -0.04 -0.04 -0.07 73 6 0.01 0.01 0.00 0.04 0.03 0.00 0.01 0.07 -0.06 74 1 0.10 -0.02 -0.01 0.43 -0.10 -0.04 -0.01 -0.04 0.05 75 1 0.04 -0.03 -0.03 0.16 -0.12 -0.13 -0.01 -0.06 0.12 76 1 0.00 0.01 0.01 -0.03 0.04 0.02 -0.10 -0.21 -0.02 77 1 -0.03 0.04 0.02 -0.13 0.18 0.06 0.04 0.17 0.04 78 1 -0.03 0.03 0.03 -0.13 0.14 0.11 -0.03 0.03 -0.05 79 8 -0.02 0.01 -0.01 -0.10 0.06 -0.03 -0.01 -0.02 0.02 80 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 81 1 0.01 0.02 -0.02 0.04 0.07 -0.07 -0.02 0.00 0.02 82 8 -0.01 -0.01 -0.01 -0.03 -0.05 -0.03 -0.01 0.00 -0.01 83 1 -0.02 -0.03 -0.01 -0.10 -0.15 -0.05 0.01 0.03 -0.01 84 8 -0.01 0.00 0.01 -0.03 -0.01 0.03 0.00 0.01 0.00 85 1 0.00 0.01 0.00 -0.02 0.04 0.03 -0.08 0.00 0.11 86 6 -0.03 0.02 -0.02 -0.12 0.08 -0.09 -0.03 0.02 -0.02 87 8 0.01 0.00 0.00 0.03 0.00 -0.01 0.01 0.00 -0.01 88 8 0.00 -0.01 0.01 0.01 -0.04 0.02 0.00 -0.01 0.01 89 1 0.04 -0.04 0.03 0.17 -0.15 0.13 -0.02 0.02 0.00 115 116 117 A A A Frequencies -- 916.4007 918.3607 935.0620 Red. masses -- 3.8120 3.8119 3.2840 Frc consts -- 1.8861 1.8942 1.6917 IR Inten -- 14.2730 87.9026 10.0063 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.01 0.05 0.05 0.00 0.01 0.01 2 6 -0.05 0.14 0.05 -0.06 0.03 0.15 0.00 -0.05 0.01 3 6 0.10 -0.02 -0.05 0.18 -0.06 -0.09 0.03 -0.01 0.00 4 6 -0.05 0.00 -0.06 -0.09 0.01 -0.13 0.00 0.01 -0.02 5 6 -0.06 0.02 0.08 -0.11 0.02 0.16 -0.03 0.00 0.03 6 1 0.32 -0.07 0.07 0.55 -0.04 0.05 0.06 0.01 0.00 7 1 -0.06 -0.02 -0.06 -0.13 -0.02 -0.12 0.01 0.00 -0.04 8 1 -0.03 -0.01 0.25 -0.06 0.12 0.38 -0.03 0.04 0.04 9 1 -0.12 0.12 -0.07 0.01 0.01 0.11 0.04 -0.04 0.04 10 8 0.04 -0.07 -0.06 0.05 -0.07 -0.08 0.02 0.01 0.01 11 8 0.03 -0.04 0.03 0.01 0.02 -0.04 -0.02 0.03 -0.03 12 8 -0.01 -0.02 0.02 -0.02 0.05 -0.02 0.00 0.02 -0.01 13 1 -0.03 -0.14 0.09 -0.04 -0.16 0.12 -0.01 0.00 0.00 14 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 15 1 0.03 -0.09 -0.01 0.04 -0.12 0.00 0.00 0.00 0.01 16 6 -0.02 -0.02 0.02 -0.02 -0.04 0.05 0.00 0.00 0.00 17 8 0.00 0.00 -0.02 0.01 -0.02 -0.04 0.00 0.00 0.00 18 8 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 20 1 0.00 0.01 0.01 -0.02 0.03 0.02 0.00 0.00 0.00 21 1 -0.01 0.02 0.00 -0.04 0.06 0.00 0.00 0.01 0.00 22 1 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 23 6 -0.01 0.04 -0.01 0.04 -0.05 0.05 -0.02 -0.06 -0.02 24 6 -0.02 0.00 -0.01 0.02 0.01 -0.02 0.02 0.00 0.03 25 6 0.07 -0.05 -0.01 -0.07 0.05 0.00 -0.02 0.02 -0.01 26 6 0.00 0.01 -0.03 -0.01 -0.04 0.02 0.03 0.01 0.02 27 6 0.03 0.02 -0.06 -0.04 0.02 0.02 -0.05 -0.03 0.05 28 1 -0.05 0.05 0.04 0.09 -0.06 -0.02 0.01 -0.09 -0.07 29 1 0.09 -0.05 -0.04 -0.11 0.06 0.06 0.00 0.00 -0.04 30 1 -0.05 -0.03 -0.01 0.02 -0.04 -0.01 0.08 0.08 0.01 31 1 0.12 -0.05 -0.06 -0.13 0.07 0.01 -0.14 0.08 0.09 32 1 -0.04 -0.02 -0.04 0.09 -0.01 0.01 0.01 0.06 0.07 33 8 0.00 0.00 0.04 -0.01 0.00 -0.05 0.02 0.02 -0.03 34 8 -0.08 0.03 0.02 0.09 -0.03 0.01 0.01 -0.02 -0.04 35 8 -0.01 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 36 1 0.04 0.10 0.03 -0.05 -0.10 -0.03 -0.02 -0.04 -0.01 37 8 -0.01 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 38 1 -0.04 -0.01 0.05 0.02 -0.05 -0.06 0.02 -0.02 -0.05 39 6 0.00 -0.01 0.01 -0.03 0.04 -0.02 0.03 -0.01 -0.02 40 8 0.01 0.01 -0.01 0.02 0.00 0.00 -0.05 -0.03 0.01 41 8 -0.01 0.00 0.00 0.00 -0.01 0.01 0.03 0.02 -0.01 42 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 43 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 -0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 45 1 -0.01 -0.02 -0.01 -0.02 -0.02 -0.02 0.05 0.08 0.06 46 6 0.10 0.00 -0.09 -0.10 0.01 0.05 -0.03 -0.10 0.05 47 6 -0.02 -0.06 -0.03 0.02 0.01 0.01 -0.06 0.10 0.09 48 6 0.01 -0.03 0.00 -0.01 0.00 -0.01 0.05 0.02 0.06 49 6 0.05 0.03 0.04 -0.01 0.01 -0.01 -0.05 -0.04 -0.07 50 6 -0.06 -0.01 -0.05 0.02 0.00 -0.01 0.06 0.12 0.04 51 1 0.20 0.01 0.00 -0.14 0.00 0.01 -0.14 -0.23 -0.02 52 1 -0.04 -0.05 -0.03 -0.04 0.00 -0.01 0.26 0.06 0.11 53 1 0.13 -0.03 0.04 -0.03 0.03 0.00 -0.14 0.02 -0.07 54 1 -0.22 -0.11 -0.03 0.06 0.01 -0.02 0.27 0.42 0.02 55 1 -0.01 -0.13 -0.06 0.00 0.03 0.02 0.04 0.20 0.14 56 8 0.01 0.06 0.08 0.00 -0.01 -0.03 0.03 -0.10 -0.07 57 8 -0.04 0.00 -0.08 0.02 0.00 0.04 -0.02 -0.02 -0.07 58 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.05 59 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.02 0.00 -0.13 60 8 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.05 61 1 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.03 0.02 0.05 62 6 -0.07 -0.04 0.01 0.07 0.02 0.00 -0.04 -0.01 -0.03 63 8 0.02 -0.02 0.02 -0.02 0.01 -0.02 0.03 -0.05 0.05 64 8 0.02 0.00 -0.01 -0.01 -0.01 0.02 -0.01 0.03 -0.05 65 6 -0.01 0.04 0.01 0.01 -0.03 -0.01 -0.01 0.07 0.01 66 1 -0.01 0.03 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.03 67 1 -0.01 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 68 1 -0.02 0.05 0.00 0.02 -0.05 0.00 -0.04 0.14 -0.01 69 6 -0.05 0.01 -0.04 0.03 -0.01 0.02 -0.03 0.00 0.02 70 6 0.05 -0.04 0.07 -0.02 0.02 -0.03 0.03 -0.03 0.05 71 6 -0.05 0.06 -0.08 0.02 -0.03 0.04 -0.04 0.04 -0.06 72 6 0.07 0.06 0.11 -0.04 -0.03 -0.05 0.07 0.05 0.08 73 6 -0.03 -0.11 0.08 0.01 0.05 -0.04 -0.04 -0.08 0.04 74 1 0.02 0.06 -0.06 -0.01 -0.03 0.03 0.04 0.06 0.01 75 1 0.01 0.09 -0.17 0.00 -0.05 0.08 0.00 0.06 -0.12 76 1 0.15 0.31 0.03 -0.07 -0.15 -0.02 0.11 0.23 0.04 77 1 -0.08 -0.25 -0.06 0.04 0.12 0.03 -0.09 -0.17 -0.06 78 1 0.04 -0.05 0.07 -0.02 0.03 -0.03 0.03 -0.03 0.06 79 8 0.02 0.04 -0.04 -0.01 -0.02 0.02 0.01 0.03 -0.04 80 8 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 81 1 0.03 0.00 -0.02 -0.01 0.00 0.01 0.02 0.01 -0.02 82 8 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 83 1 -0.01 -0.04 0.01 0.00 0.02 -0.01 -0.01 -0.03 0.01 84 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 85 1 0.11 -0.02 -0.16 -0.05 0.02 0.08 0.06 -0.12 -0.10 86 6 0.03 -0.02 0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.01 87 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 88 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 89 1 0.03 -0.02 0.00 -0.01 0.01 0.00 0.03 -0.02 0.02 118 119 120 A A A Frequencies -- 939.4734 952.0797 955.4606 Red. masses -- 4.1201 4.0536 4.6755 Frc consts -- 2.1425 2.1649 2.5148 IR Inten -- 54.2474 8.9847 69.4656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.00 -0.02 -0.04 -0.01 0.06 0.09 2 6 0.00 0.03 0.05 -0.01 0.01 -0.07 0.04 -0.01 0.17 3 6 -0.06 0.00 0.00 0.02 0.02 0.00 -0.07 -0.04 0.01 4 6 -0.01 0.00 0.02 0.03 -0.01 0.02 -0.08 0.01 -0.04 5 6 0.11 0.00 -0.04 -0.09 0.00 0.00 0.24 -0.01 -0.01 6 1 -0.09 0.00 -0.01 -0.02 -0.01 -0.01 0.02 0.02 0.02 7 1 -0.12 0.01 0.11 0.13 0.00 -0.05 -0.35 0.01 0.16 8 1 0.10 -0.03 -0.09 -0.09 -0.02 0.02 0.24 0.02 -0.06 9 1 0.05 0.03 0.06 -0.12 0.02 -0.12 0.31 -0.02 0.30 10 8 -0.08 -0.03 -0.04 0.08 0.02 0.04 -0.20 -0.06 -0.10 11 8 0.06 -0.02 0.02 -0.05 -0.01 0.03 0.14 -0.01 -0.04 12 8 0.01 0.00 0.00 0.00 -0.03 0.01 0.00 0.06 -0.02 13 1 0.02 0.03 -0.02 -0.01 -0.04 0.01 0.04 0.09 -0.03 14 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 15 1 0.00 -0.02 -0.01 -0.01 0.03 0.01 0.02 -0.10 -0.03 16 6 0.01 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 0.06 17 8 0.00 -0.01 -0.01 -0.01 0.02 0.02 0.02 -0.04 -0.04 18 8 0.01 -0.01 0.00 -0.01 0.01 0.01 0.02 -0.01 -0.02 19 6 -0.01 0.01 0.00 0.02 -0.02 0.00 -0.04 0.05 -0.01 20 1 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.05 0.02 21 1 -0.02 0.02 0.00 0.03 -0.04 0.00 -0.06 0.09 0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 23 6 0.06 0.17 0.10 0.03 -0.03 0.00 -0.11 -0.01 -0.05 24 6 -0.01 -0.06 -0.05 0.00 0.01 -0.03 0.00 0.02 0.05 25 6 -0.07 0.05 0.00 -0.01 0.00 0.02 0.02 -0.04 0.01 26 6 -0.08 -0.07 0.01 0.01 0.01 0.01 -0.03 0.01 -0.06 27 6 0.08 0.01 -0.06 0.01 0.02 -0.02 -0.03 -0.02 0.06 28 1 0.06 0.27 0.18 0.02 -0.03 0.00 -0.12 -0.03 -0.06 29 1 -0.10 0.10 0.08 -0.06 0.00 0.07 0.10 -0.03 -0.08 30 1 -0.07 -0.11 -0.02 -0.02 -0.04 0.00 -0.02 0.03 -0.06 31 1 0.20 -0.29 -0.29 0.03 0.05 0.02 -0.07 0.10 0.16 32 1 0.06 -0.18 -0.10 0.01 -0.01 -0.04 -0.07 0.12 0.09 33 8 -0.04 -0.04 0.02 -0.01 0.00 0.01 0.03 0.01 -0.02 34 8 0.08 -0.03 0.02 0.04 0.00 0.00 -0.04 0.02 -0.03 35 8 0.02 0.03 0.01 -0.01 0.00 -0.01 0.01 0.01 0.00 36 1 -0.03 -0.08 -0.02 -0.01 -0.02 -0.03 0.04 0.07 0.01 37 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.02 0.01 0.00 0.00 -0.01 -0.05 0.02 0.09 39 6 -0.10 0.06 0.05 -0.01 0.00 -0.02 0.07 -0.05 0.01 40 8 0.15 0.09 -0.01 -0.01 -0.01 0.00 -0.06 -0.02 0.00 41 8 -0.09 -0.06 0.04 0.00 0.00 0.00 0.03 0.03 -0.02 42 6 -0.04 -0.12 -0.12 0.00 0.01 0.01 0.01 0.04 0.04 43 1 -0.07 -0.04 0.01 0.00 0.01 0.00 0.03 0.00 -0.01 44 1 -0.06 -0.02 0.03 0.00 0.01 0.01 0.02 0.00 -0.02 45 1 -0.16 -0.25 -0.20 0.01 0.01 0.01 0.06 0.09 0.07 46 6 -0.08 -0.02 0.03 -0.04 0.12 0.00 0.03 0.06 -0.01 47 6 -0.02 0.02 0.06 0.01 0.00 0.19 0.00 0.01 0.06 48 6 0.01 0.01 0.03 -0.07 0.06 0.01 -0.03 0.02 0.00 49 6 -0.01 0.01 -0.03 -0.03 -0.01 0.01 -0.02 -0.02 0.02 50 6 0.02 0.05 -0.03 -0.01 -0.11 0.06 -0.01 -0.06 0.06 51 1 -0.14 -0.07 -0.01 -0.04 0.32 -0.05 0.04 0.15 -0.03 52 1 0.04 0.01 0.01 -0.19 0.01 -0.09 -0.06 0.01 -0.03 53 1 -0.03 0.02 -0.02 -0.03 -0.01 0.00 -0.02 0.00 0.00 54 1 0.08 0.17 -0.03 -0.06 -0.33 0.05 -0.02 -0.21 0.05 55 1 0.05 0.08 0.09 0.19 0.17 0.27 0.06 0.06 0.09 56 8 0.02 -0.03 -0.03 0.00 -0.06 -0.04 -0.01 -0.03 -0.01 57 8 -0.01 0.00 -0.04 0.00 0.00 -0.06 0.01 0.00 -0.02 58 8 0.01 0.00 -0.03 0.03 -0.01 -0.09 0.01 -0.01 -0.03 59 1 0.01 0.00 -0.05 0.02 -0.01 0.06 0.01 0.00 0.03 60 8 -0.01 -0.01 0.04 0.02 0.01 -0.04 0.02 0.01 -0.04 61 1 -0.02 0.00 0.01 0.03 0.01 -0.03 0.04 0.01 -0.01 62 6 0.03 0.01 -0.01 0.08 0.10 0.06 0.01 0.03 0.03 63 8 -0.01 0.00 0.00 -0.06 0.12 -0.07 -0.02 0.05 -0.03 64 8 -0.01 0.00 -0.01 0.00 -0.04 0.04 0.01 -0.01 0.02 65 6 0.00 0.00 0.00 0.04 -0.18 -0.02 0.02 -0.08 -0.01 66 1 0.00 -0.01 0.00 0.02 -0.09 0.03 0.01 -0.04 0.01 67 1 0.00 -0.01 0.00 0.04 -0.07 0.03 0.02 -0.03 0.01 68 1 0.00 0.01 0.00 0.07 -0.24 -0.01 0.03 -0.10 0.00 69 6 -0.01 0.00 0.02 -0.04 0.05 0.08 -0.01 0.02 0.03 70 6 0.02 -0.02 0.03 0.04 -0.04 0.04 0.01 -0.02 0.01 71 6 -0.02 0.02 -0.03 -0.06 0.04 -0.05 -0.02 0.01 -0.01 72 6 0.03 0.02 0.04 0.03 0.01 0.07 0.01 0.00 0.02 73 6 -0.02 -0.04 0.02 -0.01 -0.06 0.01 0.00 -0.02 0.00 74 1 0.02 0.04 0.02 -0.03 0.14 0.13 -0.02 0.05 0.05 75 1 0.00 0.03 -0.07 -0.02 0.07 -0.10 -0.01 0.02 -0.03 76 1 0.06 0.12 0.02 0.09 0.16 0.01 0.02 0.04 0.00 77 1 -0.04 -0.10 -0.04 -0.01 -0.21 -0.13 0.01 -0.07 -0.05 78 1 0.01 -0.02 0.03 0.06 -0.05 0.02 0.03 -0.02 0.00 79 8 0.01 0.02 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.01 80 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 81 1 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.01 83 1 0.00 -0.02 0.01 0.03 0.03 0.02 0.02 0.02 0.01 84 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 85 1 0.04 -0.05 -0.06 0.08 -0.02 -0.11 0.03 0.00 -0.03 86 6 -0.01 0.00 -0.01 -0.03 0.00 -0.02 -0.01 0.00 -0.01 87 8 0.01 0.00 -0.01 0.04 0.01 -0.04 0.01 0.00 -0.01 88 8 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.01 -0.01 0.00 89 1 0.02 -0.01 0.01 0.01 0.01 0.00 0.00 0.01 0.00 121 122 123 A A A Frequencies -- 981.7914 984.9485 999.1756 Red. masses -- 3.7341 3.6655 3.3511 Frc consts -- 2.1207 2.0951 1.9711 IR Inten -- 1.7850 71.3842 101.1110 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 0.06 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 -0.01 -0.10 -0.06 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 0.01 0.07 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.02 0.05 -0.11 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.04 -0.02 0.07 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.10 0.05 0.08 0.00 0.00 0.00 7 1 0.01 0.00 -0.01 0.13 0.01 -0.23 0.00 0.00 0.00 8 1 0.00 0.01 0.01 -0.02 0.13 0.09 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.01 -0.10 -0.08 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.01 0.03 0.01 0.00 0.00 0.00 11 8 0.00 0.01 -0.01 -0.06 0.08 -0.07 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.01 0.09 -0.07 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 -0.04 0.13 0.04 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.05 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.02 -0.04 -0.03 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.03 0.03 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.05 0.07 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 23 6 0.00 0.01 0.00 0.04 0.09 -0.01 0.00 0.00 0.00 24 6 -0.01 -0.01 0.01 -0.01 -0.09 0.15 0.00 0.00 0.00 25 6 0.01 0.00 -0.01 0.01 -0.03 -0.06 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.01 0.05 0.04 0.00 0.00 0.00 27 6 0.00 -0.01 0.01 0.00 -0.13 0.10 0.00 0.00 0.00 28 1 0.01 0.01 0.00 0.09 0.10 -0.05 0.00 0.00 0.00 29 1 0.03 0.00 -0.03 0.24 -0.04 -0.34 0.00 0.00 -0.01 30 1 0.02 0.03 0.01 0.21 0.34 0.04 0.00 0.00 0.00 31 1 -0.01 -0.03 -0.02 -0.09 -0.29 -0.14 0.00 0.00 0.00 32 1 -0.01 0.00 0.01 -0.17 0.04 0.18 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.02 -0.01 -0.02 0.00 0.00 0.00 34 8 -0.01 0.00 0.00 -0.10 0.07 -0.07 -0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.03 0.03 0.03 0.00 0.00 0.00 36 1 0.00 0.01 0.01 0.03 0.02 0.01 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.03 -0.03 -0.03 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.05 -0.02 -0.05 0.00 0.00 0.00 39 6 0.00 0.00 0.00 -0.02 0.03 0.05 0.00 0.00 0.00 40 8 0.01 0.01 0.00 0.06 0.06 0.02 0.00 0.00 0.00 41 8 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 42 6 0.00 -0.01 -0.01 -0.03 -0.08 -0.07 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.03 -0.04 -0.02 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.04 -0.04 -0.02 0.00 0.00 0.00 45 1 0.00 -0.01 -0.01 -0.05 -0.10 -0.08 0.00 0.00 0.00 46 6 0.00 -0.01 0.01 0.07 0.02 -0.01 0.00 0.00 0.01 47 6 -0.07 -0.03 -0.06 0.00 0.01 0.00 0.01 -0.02 -0.03 48 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.01 -0.01 49 6 0.04 -0.01 0.01 -0.03 -0.01 0.03 0.01 -0.01 0.00 50 6 0.00 0.03 -0.02 -0.01 -0.04 0.05 0.01 0.01 0.00 51 1 0.00 -0.05 0.02 0.08 0.04 -0.01 0.00 -0.01 0.01 52 1 0.05 0.02 0.01 0.02 0.00 0.00 0.00 0.01 0.00 53 1 0.08 -0.04 0.01 -0.04 0.01 0.01 0.03 -0.03 0.00 54 1 0.01 0.08 -0.01 0.01 -0.16 0.04 0.02 0.04 0.00 55 1 -0.20 -0.14 -0.11 0.01 0.03 0.01 -0.05 -0.04 -0.04 56 8 0.00 0.02 0.01 -0.01 -0.01 0.00 -0.01 0.02 -0.01 57 8 0.01 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.02 58 8 -0.01 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.02 59 1 -0.03 -0.03 0.04 0.00 0.00 0.00 -0.01 0.00 0.03 60 8 -0.01 -0.01 0.02 0.02 0.01 -0.05 0.00 0.00 0.01 61 1 0.01 0.02 -0.03 0.00 -0.02 0.01 0.00 0.01 -0.02 62 6 -0.01 -0.03 -0.01 -0.02 0.01 0.01 0.00 -0.01 -0.01 63 8 0.01 -0.04 0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 64 8 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 0.05 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 66 1 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 67 1 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 68 1 -0.01 0.04 0.01 0.01 -0.02 0.00 0.00 0.01 0.00 69 6 0.04 0.17 0.14 0.00 0.00 0.00 -0.03 0.13 0.09 70 6 0.11 -0.14 0.02 0.00 0.01 0.00 -0.12 0.23 -0.02 71 6 -0.15 0.00 0.03 0.01 0.00 0.00 0.14 0.07 -0.13 72 6 -0.07 -0.04 0.02 0.00 0.00 0.00 0.05 -0.04 0.05 73 6 0.14 0.02 -0.08 0.00 0.00 0.01 0.05 -0.03 -0.05 74 1 -0.02 0.33 0.29 0.00 -0.01 -0.01 -0.35 0.09 0.30 75 1 -0.11 0.04 0.00 0.00 0.00 0.00 0.16 0.08 -0.16 76 1 -0.02 0.03 -0.03 0.00 0.00 0.00 0.03 0.07 0.07 77 1 0.38 -0.27 -0.25 -0.01 0.01 0.01 0.21 -0.33 -0.26 78 1 0.23 -0.13 -0.08 -0.01 0.01 0.00 -0.20 0.17 0.08 79 8 -0.13 -0.10 0.00 0.01 0.00 0.00 0.05 -0.13 0.05 80 8 0.01 0.06 -0.04 0.00 0.00 0.00 -0.04 -0.06 0.05 81 1 0.01 -0.02 0.02 0.00 0.00 0.00 0.03 0.08 -0.10 82 8 0.03 0.05 0.04 0.00 0.00 0.00 -0.01 -0.04 -0.03 83 1 0.18 0.22 0.07 0.00 -0.01 0.00 -0.27 -0.31 -0.09 84 8 0.05 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 0.04 85 1 0.04 0.03 -0.01 0.00 0.00 0.00 0.03 0.05 -0.06 86 6 -0.08 0.02 -0.03 0.00 0.00 0.00 -0.04 0.01 -0.01 87 8 0.08 0.02 -0.06 0.00 0.00 0.00 0.04 0.00 -0.05 88 8 -0.04 -0.05 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 89 1 -0.02 0.08 -0.06 0.00 0.00 0.00 -0.03 0.02 0.06 124 125 126 A A A Frequencies -- 1000.3359 1029.4417 1036.4144 Red. masses -- 4.1004 5.1610 6.1129 Frc consts -- 2.4175 3.2225 3.8687 IR Inten -- 74.7027 526.4572 29.8836 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.12 0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 0.16 0.02 0.03 -0.04 0.00 0.00 -0.01 3 6 0.02 -0.11 -0.14 0.01 0.04 0.02 0.00 0.01 0.00 4 6 0.00 -0.10 0.20 -0.03 0.01 -0.02 0.00 0.01 0.00 5 6 -0.02 0.05 -0.08 0.03 0.00 0.00 0.01 0.00 0.00 6 1 -0.02 -0.12 -0.14 0.02 0.03 0.03 0.00 0.01 0.00 7 1 -0.17 -0.01 0.38 -0.02 0.00 -0.02 -0.01 0.00 0.00 8 1 -0.04 -0.20 -0.07 0.05 0.02 0.06 0.01 0.01 0.01 9 1 0.08 0.05 0.34 -0.06 0.03 -0.10 -0.02 0.00 -0.04 10 8 0.04 -0.03 -0.01 -0.04 0.00 0.00 -0.01 0.00 0.01 11 8 -0.04 0.03 -0.05 0.03 -0.06 0.05 0.01 -0.01 0.03 12 8 0.02 0.12 -0.03 -0.01 -0.05 0.01 0.00 -0.01 0.00 13 1 -0.06 -0.18 0.16 0.02 0.02 -0.03 0.00 0.00 -0.01 14 8 -0.01 0.09 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 15 1 0.07 -0.21 -0.06 0.00 -0.02 -0.01 0.00 0.00 0.00 16 6 -0.03 -0.02 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.06 0.09 0.06 0.00 0.00 0.00 -0.01 0.01 0.00 18 8 0.00 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.08 -0.09 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 20 1 0.06 -0.09 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.11 -0.17 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.03 0.01 0.01 0.02 -0.03 0.03 -0.18 -0.22 0.06 24 6 0.03 -0.04 0.10 0.31 0.05 0.17 0.01 0.17 0.01 25 6 -0.01 0.00 -0.04 -0.11 0.07 0.01 0.07 -0.01 0.05 26 6 0.01 0.01 0.03 0.01 -0.08 0.04 0.13 0.04 -0.07 27 6 -0.03 -0.05 0.04 0.01 0.12 -0.07 0.00 -0.10 -0.17 28 1 0.05 0.01 -0.02 -0.12 -0.10 0.15 -0.30 -0.31 0.13 29 1 0.11 -0.03 -0.21 -0.18 -0.08 -0.05 0.03 -0.03 0.07 30 1 0.13 0.17 0.03 -0.12 -0.30 0.00 0.13 0.15 0.00 31 1 -0.11 -0.11 -0.09 0.03 0.19 0.02 -0.02 0.05 -0.02 32 1 -0.06 0.04 0.13 0.25 -0.05 0.06 0.01 0.34 0.15 33 8 0.00 0.00 -0.03 -0.11 -0.10 -0.07 0.00 0.01 -0.10 34 8 -0.06 0.04 -0.04 -0.19 0.11 -0.01 0.03 -0.03 0.02 35 8 0.02 0.02 0.02 0.02 0.00 0.00 -0.04 -0.06 -0.04 36 1 0.00 -0.04 -0.01 -0.10 -0.28 -0.15 0.02 0.09 0.02 37 8 0.01 -0.01 -0.01 -0.01 0.02 0.00 -0.07 0.05 0.08 38 1 0.01 -0.08 -0.04 0.05 -0.03 -0.10 -0.03 0.01 -0.01 39 6 -0.01 0.03 0.02 -0.02 0.03 -0.01 0.04 0.09 0.09 40 8 0.02 0.03 0.01 0.00 -0.02 -0.02 0.08 0.20 0.19 41 8 -0.01 -0.01 0.00 0.01 0.00 0.00 0.06 0.02 -0.03 42 6 -0.01 -0.03 -0.03 0.01 0.01 0.01 -0.14 -0.22 -0.16 43 1 -0.01 -0.02 -0.01 0.00 0.00 -0.01 -0.04 -0.22 -0.17 44 1 -0.01 -0.02 -0.01 0.01 0.00 0.00 -0.09 -0.17 -0.22 45 1 -0.02 -0.04 -0.03 -0.01 0.00 0.00 0.07 0.04 -0.01 46 6 0.04 0.00 0.00 0.03 -0.02 0.10 -0.02 0.00 0.01 47 6 0.00 0.01 0.00 0.06 0.00 -0.03 -0.03 0.02 0.00 48 6 0.01 0.00 0.00 0.06 -0.01 0.03 0.00 -0.01 0.00 49 6 -0.02 0.00 0.02 -0.08 0.05 0.02 0.01 0.01 0.00 50 6 0.00 -0.02 0.02 0.09 -0.11 -0.08 0.01 -0.01 -0.01 51 1 0.04 0.01 0.00 0.09 0.09 0.12 0.00 0.01 0.02 52 1 0.03 0.00 0.01 0.07 0.01 0.07 0.02 0.00 0.01 53 1 -0.03 0.01 0.01 -0.13 0.04 0.06 -0.03 0.05 0.00 54 1 0.01 -0.09 0.02 0.11 -0.15 -0.08 -0.01 -0.03 -0.01 55 1 -0.01 0.02 0.00 0.00 0.11 0.00 -0.02 0.02 0.00 56 8 0.00 -0.01 0.00 -0.02 0.01 -0.06 0.01 -0.02 0.00 57 8 0.00 0.00 0.00 -0.07 -0.01 0.01 0.02 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 0.00 0.00 -0.01 0.03 0.04 -0.14 0.00 -0.01 0.00 60 8 0.01 0.01 -0.03 0.02 0.02 -0.05 0.00 0.00 0.00 61 1 -0.01 -0.02 0.02 -0.06 -0.13 0.20 0.01 0.00 0.01 62 6 -0.01 0.00 0.00 0.02 0.01 -0.01 0.01 0.00 0.00 63 8 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 67 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 68 1 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 69 6 0.00 0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.01 -0.02 0.00 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 0.01 0.01 0.02 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 0.00 0.00 0.00 0.03 0.02 0.03 -0.01 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.01 -0.04 -0.05 0.01 0.00 0.00 78 1 0.01 0.00 0.00 0.02 -0.01 -0.01 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 0.00 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 0.01 0.01 0.00 0.02 0.01 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 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 -0.01 0.01 -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 -0.01 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 1040.5673 1043.9482 1048.4661 Red. masses -- 3.4506 3.7402 5.9045 Frc consts -- 2.2013 2.4016 3.8242 IR Inten -- 458.8573 67.9313 260.3789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.03 -0.08 0.02 0.03 -0.01 0.00 0.00 2 6 -0.03 0.02 0.05 -0.04 0.03 0.08 -0.01 0.01 0.02 3 6 -0.08 -0.01 -0.04 -0.11 -0.03 -0.05 -0.02 -0.01 -0.01 4 6 0.06 -0.03 0.02 0.08 -0.04 0.03 0.02 0.00 0.01 5 6 -0.06 -0.01 -0.04 -0.08 -0.01 -0.05 -0.02 0.00 -0.01 6 1 -0.21 -0.02 -0.08 -0.28 -0.05 -0.11 -0.06 -0.02 -0.02 7 1 0.04 -0.03 0.04 0.06 -0.03 0.05 0.02 0.00 0.01 8 1 -0.13 -0.07 -0.33 -0.18 -0.10 -0.43 -0.04 -0.02 -0.08 9 1 0.02 0.01 0.05 0.04 0.02 0.10 0.02 0.01 0.04 10 8 0.12 -0.02 -0.02 0.16 -0.03 -0.03 0.03 -0.01 -0.01 11 8 0.03 -0.01 0.03 0.03 0.00 0.02 0.00 0.01 -0.01 12 8 0.01 0.01 0.00 0.02 0.03 -0.01 0.00 0.01 0.00 13 1 -0.01 -0.03 0.02 -0.03 -0.05 0.04 -0.01 -0.02 0.02 14 8 0.00 0.02 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 15 1 -0.01 0.10 0.02 -0.02 0.14 0.03 -0.01 0.03 0.01 16 6 0.01 0.02 0.10 0.02 0.02 0.14 0.00 0.00 0.02 17 8 0.06 -0.07 -0.02 0.08 -0.10 -0.03 0.01 -0.02 0.00 18 8 -0.01 0.00 -0.03 -0.02 0.00 -0.04 0.00 0.00 -0.01 19 6 -0.06 0.07 -0.01 -0.09 0.09 -0.02 -0.01 0.02 0.00 20 1 -0.05 0.06 0.02 -0.07 0.08 0.02 -0.01 0.01 0.00 21 1 -0.06 0.10 0.00 -0.08 0.13 0.00 -0.01 0.02 0.00 22 1 -0.01 0.02 0.02 -0.02 0.03 0.02 0.00 0.01 0.00 23 6 0.00 -0.02 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 24 6 0.04 -0.02 0.02 -0.01 0.01 0.03 -0.04 0.01 -0.02 25 6 -0.05 0.03 0.00 0.03 -0.03 -0.03 0.03 0.00 0.01 26 6 0.00 -0.01 0.01 0.02 0.00 -0.01 0.01 0.01 -0.02 27 6 -0.02 0.03 -0.04 -0.02 0.00 -0.02 0.00 -0.02 0.01 28 1 -0.01 -0.01 0.04 -0.01 0.01 0.03 0.00 0.00 -0.01 29 1 -0.05 0.00 -0.02 0.06 -0.04 -0.08 0.03 0.03 0.04 30 1 0.01 -0.04 -0.01 0.03 0.01 -0.02 0.02 0.04 -0.01 31 1 0.00 0.03 -0.02 0.00 -0.01 -0.01 0.00 -0.03 0.00 32 1 0.07 -0.03 0.02 -0.05 0.06 0.05 -0.05 0.03 -0.01 33 8 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.01 0.01 0.01 34 8 0.06 -0.03 -0.05 -0.07 0.04 0.03 0.01 -0.01 0.01 35 8 0.01 0.01 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 36 1 -0.03 -0.09 -0.05 0.00 0.01 0.02 0.02 0.07 0.03 37 8 0.00 0.00 0.00 -0.02 0.01 0.02 0.00 0.00 0.01 38 1 0.03 -0.02 -0.06 0.01 -0.03 -0.04 -0.01 0.00 0.01 39 6 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 40 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 45 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 46 6 0.04 -0.01 -0.09 -0.03 0.03 0.07 0.09 -0.24 0.07 47 6 -0.10 0.08 -0.04 0.06 -0.05 0.04 0.20 -0.11 -0.09 48 6 0.11 -0.06 0.00 -0.09 0.04 0.00 0.06 0.03 0.02 49 6 -0.09 0.05 0.04 0.07 -0.05 -0.02 -0.02 0.04 -0.08 50 6 -0.11 0.03 0.04 0.09 -0.03 -0.03 0.02 -0.01 0.01 51 1 0.04 -0.13 -0.05 -0.02 0.16 0.05 0.00 -0.49 0.03 52 1 0.43 0.01 0.13 -0.33 -0.01 -0.10 -0.09 0.02 0.02 53 1 -0.29 0.22 0.02 0.22 -0.17 0.00 0.08 -0.07 -0.04 54 1 -0.19 -0.16 0.04 0.14 0.07 -0.03 0.18 0.32 0.00 55 1 -0.13 -0.12 -0.12 0.10 0.11 0.10 0.04 0.02 -0.05 56 8 0.05 -0.05 0.09 -0.03 0.03 -0.06 -0.10 0.13 -0.10 57 8 0.04 -0.01 0.02 -0.02 0.00 -0.01 -0.15 -0.01 0.02 58 8 -0.01 0.00 0.05 0.01 0.00 -0.04 -0.01 0.00 0.03 59 1 0.01 0.01 -0.19 -0.01 -0.01 0.16 0.03 0.08 -0.14 60 8 0.02 0.02 -0.06 -0.01 -0.01 0.04 -0.02 -0.01 0.05 61 1 -0.07 -0.11 0.15 0.07 0.09 -0.11 -0.03 0.00 0.03 62 6 -0.04 0.02 0.02 0.04 -0.02 -0.02 -0.06 0.03 -0.01 63 8 -0.01 0.07 0.01 0.01 -0.09 -0.01 -0.04 0.28 0.08 64 8 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.02 -0.05 65 6 0.02 -0.07 0.00 -0.02 0.08 0.00 0.07 -0.26 0.03 66 1 0.01 -0.06 0.00 -0.01 0.08 0.01 0.01 -0.26 -0.04 67 1 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.08 -0.14 -0.07 68 1 0.00 -0.01 -0.01 0.01 0.00 0.02 -0.05 0.13 -0.06 69 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.01 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 71 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 72 6 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.03 0.03 73 6 0.00 0.00 -0.03 0.00 0.00 0.02 0.01 0.00 0.01 74 1 -0.02 0.01 0.03 0.01 -0.01 -0.02 0.08 0.02 0.01 75 1 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 76 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.02 77 1 0.04 -0.01 -0.02 -0.03 0.01 0.02 -0.04 -0.06 -0.07 78 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.03 -0.01 -0.02 79 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 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 0.00 0.00 0.00 0.01 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 -0.02 -0.02 -0.01 0.01 0.01 0.01 0.03 0.01 0.02 84 8 -0.01 0.00 0.01 0.01 0.00 0.00 0.02 -0.01 -0.01 85 1 0.02 0.02 -0.03 -0.01 -0.01 0.02 0.00 -0.03 0.01 86 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.02 87 8 0.01 0.00 -0.01 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 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 130 131 132 A A A Frequencies -- 1055.6207 1056.6918 1060.7902 Red. masses -- 4.2599 5.9522 4.0464 Frc consts -- 2.7968 3.9158 2.6827 IR Inten -- 53.1452 25.9051 16.7860 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.06 0.11 0.00 0.00 0.00 -0.01 -0.01 0.00 3 6 -0.09 -0.04 -0.08 0.00 0.00 0.00 0.00 -0.02 0.01 4 6 0.13 0.34 -0.02 0.00 0.00 0.00 0.00 -0.06 0.00 5 6 -0.04 -0.02 0.06 0.00 0.00 0.00 -0.01 0.01 0.00 6 1 -0.50 -0.18 -0.15 -0.01 -0.01 0.00 0.06 0.00 0.02 7 1 0.20 0.29 -0.08 0.00 0.00 0.00 0.00 -0.05 0.00 8 1 -0.04 0.05 0.04 0.00 0.00 -0.01 -0.02 -0.01 -0.01 9 1 0.03 0.08 0.24 0.00 0.00 0.00 0.01 -0.02 0.01 10 8 0.01 -0.04 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 11 8 0.02 0.01 -0.02 0.00 0.00 0.00 -0.03 0.03 -0.03 12 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 13 1 -0.06 -0.17 0.12 0.00 0.00 0.00 0.00 0.01 0.00 14 8 0.01 -0.25 -0.02 0.00 0.00 0.00 0.00 0.04 0.00 15 1 -0.13 0.33 0.12 0.00 0.01 0.00 0.02 -0.01 -0.01 16 6 -0.01 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 17 8 -0.06 0.07 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 18 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.05 -0.06 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 1 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.03 -0.04 0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.02 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 23 6 -0.02 0.01 -0.02 -0.02 -0.02 -0.02 0.00 0.04 -0.04 24 6 0.00 0.01 -0.01 0.05 -0.02 0.00 -0.12 0.03 -0.08 25 6 0.00 -0.01 0.00 -0.06 0.02 0.04 0.08 -0.04 0.00 26 6 -0.02 -0.02 -0.03 -0.01 0.00 0.00 -0.02 0.02 -0.04 27 6 0.03 0.00 0.04 0.01 0.00 0.00 0.03 -0.05 0.06 28 1 -0.01 -0.02 -0.06 -0.02 -0.07 -0.05 0.05 0.03 -0.11 29 1 -0.02 0.01 0.04 -0.08 0.00 0.04 0.06 0.06 0.14 30 1 -0.05 -0.05 -0.02 0.00 0.00 -0.02 -0.02 0.07 0.00 31 1 0.05 0.02 0.07 0.01 0.05 0.05 0.04 -0.06 0.05 32 1 0.01 -0.01 -0.03 0.06 -0.02 0.00 -0.10 -0.01 -0.10 33 8 0.00 -0.01 0.01 0.00 0.01 0.00 0.02 0.01 0.04 34 8 -0.01 0.00 0.01 0.08 -0.04 -0.10 0.00 0.00 0.11 35 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 -0.01 36 1 0.01 0.02 0.01 -0.03 -0.08 -0.03 0.06 0.20 0.11 37 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 38 1 -0.03 -0.01 0.05 0.00 0.01 0.00 -0.04 0.04 0.09 39 6 0.01 -0.01 0.01 0.01 0.00 0.02 0.01 -0.02 0.01 40 8 0.00 0.00 0.00 0.01 0.03 0.02 0.00 0.00 0.00 41 8 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 42 6 0.00 0.00 0.00 -0.02 -0.03 -0.02 0.00 0.00 0.00 43 1 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 44 1 0.00 -0.01 -0.01 -0.01 -0.02 -0.03 0.00 0.00 0.00 45 1 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.02 0.01 0.14 -0.11 -0.01 0.00 0.14 47 6 0.00 0.01 -0.01 0.27 -0.17 -0.03 0.05 0.08 -0.07 48 6 0.01 -0.01 0.00 0.06 0.11 -0.03 0.07 -0.07 0.02 49 6 -0.01 0.02 0.00 -0.12 -0.12 -0.04 -0.10 0.13 0.02 50 6 0.01 -0.02 -0.02 -0.06 0.09 0.18 0.03 -0.14 -0.13 51 1 0.02 0.03 0.03 -0.14 0.21 -0.26 0.17 0.23 0.26 52 1 0.02 0.00 0.02 0.14 0.11 -0.02 0.10 -0.03 0.11 53 1 -0.04 0.03 0.01 -0.13 -0.10 -0.07 -0.26 0.19 0.07 54 1 0.00 -0.04 -0.02 -0.07 0.08 0.18 0.03 -0.23 -0.14 55 1 -0.01 0.02 0.00 0.17 -0.25 -0.07 -0.02 0.18 -0.03 56 8 0.01 -0.01 0.00 -0.08 0.08 0.02 0.01 -0.03 -0.04 57 8 0.00 0.00 0.01 -0.10 -0.01 0.11 -0.02 -0.02 0.10 58 8 0.00 0.00 0.00 -0.02 -0.02 0.07 0.01 0.01 0.02 59 1 0.01 0.01 -0.03 0.01 0.07 -0.04 0.04 0.05 -0.21 60 8 0.00 0.00 -0.01 0.02 0.02 -0.01 0.01 0.00 -0.04 61 1 -0.01 -0.02 0.04 0.03 0.06 -0.11 -0.09 -0.14 0.20 62 6 0.01 0.00 0.00 0.00 -0.04 0.02 0.06 0.00 -0.03 63 8 0.00 -0.01 0.00 0.02 -0.11 -0.03 0.00 -0.05 0.00 64 8 0.00 0.00 0.00 0.02 -0.02 0.03 -0.02 0.01 -0.01 65 6 0.00 0.01 0.00 -0.03 0.11 -0.02 -0.01 0.04 0.00 66 1 0.00 0.00 0.00 -0.01 0.13 0.03 -0.01 0.03 -0.01 67 1 0.00 0.00 0.00 -0.04 0.08 0.04 -0.01 0.02 -0.01 68 1 0.00 0.00 0.00 0.02 -0.08 0.03 0.00 0.03 0.00 69 6 0.00 -0.01 0.01 0.02 -0.12 0.08 0.01 -0.07 0.07 70 6 0.00 0.00 0.00 0.03 -0.07 0.03 0.02 -0.05 0.02 71 6 0.00 0.00 0.00 -0.01 0.06 -0.03 -0.01 0.05 -0.02 72 6 0.01 0.00 0.00 0.07 0.02 0.06 0.08 0.00 0.02 73 6 0.00 0.00 -0.01 -0.07 -0.02 -0.15 -0.05 -0.02 -0.14 74 1 0.00 0.01 0.02 0.01 0.04 0.18 -0.03 0.06 0.18 75 1 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.01 76 1 0.01 0.00 0.00 0.08 -0.10 0.03 0.07 -0.07 0.02 77 1 0.00 0.00 -0.01 -0.15 -0.03 -0.18 -0.03 -0.02 -0.13 78 1 0.00 0.00 0.00 0.02 -0.03 0.01 0.01 -0.03 0.01 79 8 0.00 0.00 0.00 0.00 0.09 -0.05 0.00 0.06 -0.03 80 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 81 1 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.01 0.02 82 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 83 1 0.00 0.00 0.00 -0.03 -0.04 -0.01 -0.02 -0.03 -0.01 84 8 0.00 0.00 0.00 -0.03 0.01 0.02 -0.04 0.02 0.02 85 1 0.00 -0.01 -0.01 0.08 -0.02 -0.15 0.03 -0.07 -0.08 86 6 0.00 0.00 0.00 -0.05 0.04 -0.05 -0.04 0.04 -0.03 87 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 88 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 89 1 0.00 0.00 0.00 0.01 -0.02 0.02 0.01 -0.01 0.01 133 134 135 A A A Frequencies -- 1066.8844 1080.6149 1089.7566 Red. masses -- 2.8773 4.7459 3.8658 Frc consts -- 1.9296 3.2652 2.7049 IR Inten -- 19.1721 109.4422 114.0780 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 2 6 0.03 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 3 6 0.01 0.02 0.00 0.00 0.01 0.00 -0.05 -0.05 0.00 4 6 -0.02 0.06 0.00 0.00 0.00 0.00 0.05 -0.07 -0.03 5 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.03 0.02 0.03 6 1 -0.05 0.01 -0.02 0.00 0.01 0.00 -0.01 -0.05 0.02 7 1 -0.03 0.05 0.01 -0.01 0.00 0.01 0.12 -0.08 -0.09 8 1 0.03 0.02 0.01 0.00 0.00 0.00 -0.02 0.01 0.09 9 1 0.04 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.06 10 8 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 11 8 0.03 -0.04 0.05 0.01 -0.01 0.01 -0.04 0.06 -0.06 12 8 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 0.04 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 14 8 0.00 -0.04 0.00 0.00 0.00 0.00 0.01 0.03 0.00 15 1 -0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 0.15 0.03 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 17 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.02 -0.02 0.18 0.01 -0.01 -0.04 -0.09 0.06 0.08 24 6 -0.07 0.02 0.04 0.04 -0.02 0.04 0.14 0.16 0.00 25 6 0.05 -0.02 -0.03 -0.02 0.01 -0.04 0.01 -0.02 0.14 26 6 0.08 0.07 0.04 0.00 -0.04 0.02 -0.09 0.08 -0.05 27 6 -0.10 -0.04 -0.15 0.00 0.05 0.01 0.16 -0.12 0.05 28 1 -0.06 0.27 0.48 0.01 -0.07 -0.09 -0.21 0.07 0.24 29 1 0.16 -0.02 -0.17 -0.01 -0.06 -0.11 0.00 0.07 0.24 30 1 0.22 0.28 0.05 -0.06 -0.15 -0.01 -0.02 0.33 0.08 31 1 -0.13 -0.22 -0.35 -0.01 0.09 0.05 0.30 -0.28 -0.02 32 1 -0.11 0.23 0.19 0.02 -0.04 0.01 0.10 0.18 -0.01 33 8 0.00 0.01 -0.08 -0.01 -0.01 0.01 -0.08 -0.12 -0.05 34 8 0.02 -0.01 0.00 -0.08 0.04 0.00 -0.02 -0.01 0.02 35 8 -0.01 -0.01 0.00 0.02 0.02 0.02 -0.03 -0.05 -0.05 36 1 0.02 0.05 0.03 -0.02 -0.09 -0.05 0.09 0.20 0.04 37 8 0.00 -0.01 0.01 -0.01 0.01 0.01 0.05 -0.03 -0.04 38 1 0.04 -0.06 -0.08 0.02 -0.02 -0.05 -0.09 0.13 0.25 39 6 -0.06 0.05 -0.09 0.01 0.00 0.02 0.00 0.00 -0.01 40 8 -0.02 -0.09 -0.07 0.00 0.02 0.01 -0.02 -0.05 -0.06 41 8 -0.01 -0.02 0.03 0.00 0.00 0.00 0.01 0.01 0.00 42 6 0.05 0.08 0.05 -0.01 -0.01 -0.01 0.03 0.05 0.03 43 1 0.01 0.09 0.07 0.00 -0.02 -0.01 0.00 0.03 0.01 44 1 0.03 0.06 0.09 0.00 -0.01 -0.02 0.02 0.03 0.03 45 1 -0.04 -0.03 -0.02 0.01 0.01 0.00 -0.02 -0.01 0.00 46 6 0.00 0.00 0.00 -0.03 -0.08 -0.07 -0.05 0.00 -0.07 47 6 0.02 0.01 -0.01 -0.09 0.06 0.01 -0.03 -0.02 0.03 48 6 0.00 0.00 -0.01 -0.08 -0.03 -0.11 0.02 0.03 -0.03 49 6 0.00 0.00 0.00 0.16 -0.03 -0.02 0.02 -0.01 -0.04 50 6 0.01 -0.01 0.01 0.08 0.03 -0.02 0.06 0.01 0.00 51 1 0.00 0.01 0.01 -0.06 -0.30 -0.05 -0.09 -0.03 -0.10 52 1 -0.01 0.00 0.00 -0.27 -0.06 -0.16 0.05 0.03 -0.02 53 1 -0.03 0.03 0.00 0.23 -0.05 -0.04 -0.03 0.04 -0.04 54 1 0.01 -0.03 0.00 0.11 0.13 -0.02 0.02 0.04 0.01 55 1 0.01 0.01 -0.01 -0.11 -0.08 -0.05 -0.04 -0.14 -0.02 56 8 0.00 0.00 0.00 0.01 0.01 0.04 0.01 0.00 0.03 57 8 0.01 0.00 0.03 0.17 0.00 0.09 0.03 0.01 -0.01 58 8 0.00 0.00 0.01 -0.02 0.01 0.03 -0.01 -0.01 0.03 59 1 0.00 0.01 0.00 -0.05 -0.03 0.23 -0.01 -0.01 0.00 60 8 0.00 0.00 0.00 -0.04 -0.02 0.07 -0.02 0.00 0.03 61 1 -0.01 0.00 -0.03 0.06 0.11 -0.13 0.01 0.02 0.02 62 6 0.00 0.00 0.00 -0.03 0.02 0.01 0.00 0.01 0.01 63 8 0.00 0.00 0.00 -0.01 0.08 0.02 0.00 0.02 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 65 6 0.00 0.00 0.00 0.02 -0.07 0.01 0.00 -0.02 0.00 66 1 0.00 0.00 0.00 0.01 -0.08 -0.01 0.00 -0.01 0.00 67 1 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.01 0.00 68 1 0.00 0.00 0.00 -0.01 0.02 -0.02 0.01 -0.02 0.00 69 6 -0.01 -0.03 0.02 -0.11 -0.13 0.09 -0.02 0.00 0.00 70 6 0.01 -0.02 0.01 0.02 -0.06 0.03 0.00 0.00 0.00 71 6 0.00 0.02 -0.01 -0.01 0.06 -0.01 0.00 -0.01 0.00 72 6 0.03 0.00 0.00 0.13 -0.04 -0.04 0.00 0.00 -0.01 73 6 -0.02 -0.01 -0.04 -0.03 -0.04 -0.18 0.00 0.00 0.00 74 1 -0.02 0.02 0.06 -0.21 0.07 0.28 -0.02 -0.01 0.00 75 1 -0.01 0.01 0.00 -0.06 0.04 0.05 0.00 -0.01 0.00 76 1 0.02 -0.03 0.00 0.10 -0.16 -0.02 0.00 0.00 -0.01 77 1 -0.02 0.00 -0.04 -0.02 0.07 -0.07 0.00 0.02 0.02 78 1 0.00 -0.01 0.01 -0.01 -0.03 0.03 -0.01 0.00 0.00 79 8 0.00 0.02 -0.01 0.04 0.12 -0.05 0.01 0.01 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 0.01 -0.03 -0.03 0.04 0.00 0.00 0.00 82 8 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 83 1 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 84 8 -0.02 0.01 0.01 -0.09 0.04 0.05 0.00 0.00 0.00 85 1 0.01 -0.02 -0.03 0.00 -0.09 -0.08 0.00 0.01 0.00 86 6 -0.01 0.01 -0.01 -0.03 0.04 -0.04 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 89 1 0.00 0.00 0.01 0.01 -0.02 0.03 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 1102.0935 1103.8465 1109.1866 Red. masses -- 3.4140 3.6624 3.1922 Frc consts -- 2.4432 2.6293 2.3140 IR Inten -- 42.7278 76.4248 16.8752 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.08 0.00 0.01 0.02 0.00 0.00 0.00 2 6 0.04 0.02 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.14 -0.04 0.03 -0.04 0.01 -0.01 -0.01 0.00 0.00 4 6 -0.11 0.19 0.11 0.03 -0.05 -0.03 0.00 -0.01 -0.01 5 6 0.04 -0.04 -0.10 -0.01 0.01 0.03 0.00 0.00 0.01 6 1 0.13 -0.21 0.14 -0.05 0.07 -0.05 -0.02 0.00 -0.01 7 1 -0.17 0.28 0.22 0.04 -0.08 -0.06 0.02 -0.01 -0.02 8 1 0.02 -0.04 -0.25 0.00 0.01 0.07 0.00 0.00 0.02 9 1 -0.07 0.02 -0.11 0.04 -0.01 0.03 0.02 0.00 0.01 10 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.07 0.00 -0.01 0.03 -0.01 0.01 0.00 0.00 0.00 12 8 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.07 -0.17 0.11 0.02 0.05 -0.04 0.00 0.01 0.00 14 8 -0.02 -0.08 0.02 0.00 0.02 0.00 0.00 0.00 0.00 15 1 0.07 -0.52 -0.12 -0.02 0.14 0.03 0.00 0.03 0.01 16 6 -0.01 0.04 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 0.11 -0.11 0.03 -0.03 0.03 -0.01 0.00 0.00 0.00 18 8 -0.04 0.02 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 19 6 -0.07 0.10 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 20 1 -0.05 0.02 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 21 1 0.04 -0.04 -0.02 -0.02 0.02 0.01 0.00 0.00 0.00 22 1 -0.08 0.12 -0.02 0.02 -0.04 0.01 0.00 -0.01 0.00 23 6 0.04 0.01 -0.04 0.02 0.00 -0.02 0.01 0.00 0.00 24 6 0.01 0.01 0.00 -0.08 -0.01 0.01 -0.01 -0.01 0.00 25 6 0.03 0.03 0.04 0.02 -0.05 -0.08 0.00 0.01 0.01 26 6 0.00 0.04 0.01 0.05 -0.04 -0.02 0.01 0.00 0.00 27 6 -0.02 -0.02 0.02 -0.03 0.02 -0.01 -0.02 0.00 0.00 28 1 0.05 -0.01 -0.06 0.05 0.02 -0.04 0.02 0.01 -0.01 29 1 0.02 0.08 0.11 0.02 -0.11 -0.14 0.00 0.02 0.02 30 1 0.00 0.06 0.03 0.02 -0.10 -0.06 0.01 -0.01 -0.01 31 1 -0.04 -0.02 -0.01 -0.05 0.07 0.04 -0.02 0.01 0.00 32 1 -0.01 -0.04 -0.06 -0.16 0.06 0.03 -0.01 -0.02 -0.01 33 8 -0.01 -0.02 0.01 0.02 0.02 0.02 0.01 0.01 0.00 34 8 -0.03 0.01 0.02 -0.07 0.03 0.06 0.01 0.00 0.00 35 8 -0.03 -0.03 -0.03 0.03 0.04 0.04 0.00 0.00 0.00 36 1 0.02 0.08 0.02 -0.02 -0.06 0.00 0.00 0.01 0.01 37 8 0.01 -0.02 -0.01 -0.04 0.03 0.03 0.00 0.00 0.00 38 1 0.00 0.01 0.02 0.01 -0.03 -0.07 0.01 -0.01 -0.02 39 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 40 8 0.00 0.01 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 -0.01 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 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 46 6 -0.05 0.00 -0.05 -0.15 0.00 -0.15 0.01 0.01 0.02 47 6 -0.01 -0.03 0.02 0.00 -0.06 0.06 -0.02 -0.04 0.02 48 6 0.04 0.03 -0.03 0.11 0.07 -0.07 0.05 0.02 -0.01 49 6 -0.01 0.01 -0.04 -0.05 0.04 -0.10 -0.02 0.02 -0.02 50 6 0.07 -0.02 -0.01 0.21 -0.07 -0.03 -0.01 -0.02 0.01 51 1 -0.06 0.02 -0.07 -0.18 0.05 -0.19 0.02 0.07 0.01 52 1 0.09 0.04 -0.01 0.28 0.10 -0.01 0.07 0.02 -0.01 53 1 -0.10 0.08 -0.04 -0.34 0.28 -0.12 -0.05 0.02 -0.01 54 1 0.08 -0.02 -0.01 0.25 -0.11 -0.05 -0.01 -0.02 0.01 55 1 -0.03 -0.12 -0.01 -0.03 -0.33 -0.05 -0.07 -0.06 0.01 56 8 0.00 0.00 0.02 0.01 0.01 0.06 -0.01 0.02 -0.02 57 8 0.01 0.00 -0.02 0.00 0.00 -0.03 -0.02 0.02 -0.04 58 8 -0.01 -0.01 0.03 -0.04 -0.02 0.09 -0.01 -0.01 0.02 59 1 0.00 0.01 -0.05 -0.01 0.02 -0.16 0.00 0.01 -0.09 60 8 -0.01 0.00 0.02 -0.03 -0.01 0.05 0.00 0.00 0.00 61 1 -0.01 0.00 0.03 -0.02 0.00 0.03 -0.02 -0.02 0.03 62 6 0.02 0.01 0.00 0.05 0.04 0.02 0.00 -0.01 -0.01 63 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 64 8 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 0.00 0.00 65 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 66 1 0.00 0.01 0.01 0.01 0.02 0.02 0.00 0.01 0.00 67 1 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 0.01 0.00 68 1 0.01 -0.02 0.00 0.02 -0.07 0.01 0.00 0.00 0.00 69 6 -0.01 0.00 0.00 0.02 0.01 -0.02 -0.16 -0.03 0.08 70 6 0.00 0.01 0.00 -0.01 0.02 0.00 -0.04 -0.02 -0.06 71 6 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.09 -0.07 0.17 72 6 -0.01 0.00 0.00 -0.05 0.01 0.04 -0.03 0.17 -0.12 73 6 0.00 0.00 0.01 -0.01 0.02 0.03 0.12 -0.16 0.00 74 1 0.00 -0.01 -0.02 0.05 -0.06 -0.09 -0.25 0.08 0.20 75 1 0.00 -0.01 -0.01 0.02 0.00 -0.05 0.07 -0.11 0.18 76 1 -0.01 0.02 0.00 -0.04 0.01 0.03 -0.03 0.54 -0.11 77 1 -0.01 0.00 0.01 -0.04 0.00 -0.01 0.15 -0.20 -0.03 78 1 0.00 0.01 0.00 0.01 0.01 -0.01 -0.21 0.05 0.03 79 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.06 0.06 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 81 1 0.00 0.00 0.00 0.01 0.01 -0.02 -0.11 -0.08 0.13 82 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.05 -0.03 -0.02 83 1 0.00 0.00 0.00 -0.03 -0.03 -0.01 0.20 0.20 0.05 84 8 0.01 0.00 0.00 0.03 -0.02 -0.02 0.02 -0.01 0.00 85 1 0.00 0.01 0.00 0.02 0.04 0.00 -0.15 0.08 0.22 86 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 -0.01 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 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 0.00 0.01 -0.01 0.00 0.02 139 140 141 A A A Frequencies -- 1112.4380 1116.2206 1118.4400 Red. masses -- 2.8277 4.2537 3.2590 Frc consts -- 2.0617 3.1226 2.4019 IR Inten -- 97.4595 56.1185 22.7273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.02 -0.03 0.01 0.02 -0.07 0.03 0.06 2 6 -0.06 -0.07 0.04 -0.02 -0.03 0.02 -0.02 -0.05 0.05 3 6 0.07 0.14 -0.04 0.02 0.05 -0.02 0.01 0.11 -0.04 4 6 -0.02 0.06 0.05 -0.01 0.02 0.01 0.00 0.01 0.00 5 6 0.00 0.00 -0.03 0.00 0.00 -0.01 -0.01 0.00 -0.01 6 1 0.28 0.23 -0.02 0.11 0.09 -0.01 0.17 0.23 -0.06 7 1 -0.39 0.03 0.32 -0.16 0.00 0.12 -0.32 -0.04 0.22 8 1 -0.09 -0.08 -0.37 -0.04 -0.03 -0.16 -0.09 -0.07 -0.31 9 1 -0.14 -0.09 -0.13 -0.03 -0.04 -0.04 0.01 -0.08 -0.04 10 8 0.06 0.01 -0.01 0.03 0.01 0.00 0.06 0.00 -0.02 11 8 0.02 0.04 -0.03 0.01 0.02 -0.01 0.04 0.01 -0.01 12 8 -0.02 -0.11 0.02 -0.01 -0.04 0.01 -0.01 -0.09 0.02 13 1 0.01 0.06 -0.09 0.01 0.03 -0.04 0.03 0.10 -0.10 14 8 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 15 1 0.00 -0.13 -0.03 0.00 -0.03 -0.01 -0.02 0.02 0.00 16 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.02 -0.01 0.00 17 8 -0.02 0.02 0.00 -0.02 0.02 -0.01 -0.06 0.06 -0.02 18 8 0.01 -0.01 0.00 0.01 -0.01 0.00 0.03 -0.02 0.01 19 6 0.01 -0.02 0.00 0.01 -0.01 0.00 0.04 -0.05 -0.01 20 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.02 21 1 0.00 0.01 0.00 -0.01 0.01 0.00 -0.04 0.06 0.01 22 1 0.01 -0.02 0.00 0.01 -0.02 0.00 0.06 -0.08 0.01 23 6 -0.08 -0.02 0.05 0.00 0.02 -0.01 0.04 0.03 -0.04 24 6 0.00 0.04 -0.03 -0.03 0.04 0.01 0.00 -0.01 0.04 25 6 -0.08 -0.13 -0.07 0.05 0.02 -0.02 0.10 0.13 0.08 26 6 -0.06 0.00 0.00 0.00 -0.03 -0.02 0.01 -0.01 -0.01 27 6 0.11 0.00 0.01 0.02 0.00 0.03 -0.06 -0.01 0.03 28 1 -0.12 -0.06 0.06 0.01 0.01 -0.02 0.09 0.03 -0.10 29 1 -0.09 -0.23 -0.16 0.06 0.06 0.02 0.17 0.31 0.17 30 1 -0.03 0.13 0.06 -0.02 -0.06 -0.02 0.02 -0.05 -0.05 31 1 0.14 -0.04 -0.01 0.02 -0.02 0.02 -0.12 -0.02 -0.02 32 1 -0.01 0.15 0.05 -0.02 0.02 0.00 0.02 -0.12 -0.04 33 8 0.00 0.01 0.00 -0.01 -0.03 0.00 0.00 -0.03 0.00 34 8 0.02 -0.01 0.01 -0.03 -0.01 0.04 -0.01 0.01 -0.01 35 8 0.07 0.08 0.06 -0.02 -0.02 -0.01 -0.08 -0.09 -0.07 36 1 -0.02 -0.12 -0.01 0.02 0.07 0.02 0.05 0.20 0.04 37 8 0.02 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 38 1 -0.05 0.07 0.13 0.00 0.00 -0.02 0.04 -0.04 -0.09 39 6 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 0.02 40 8 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 41 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 42 6 0.00 0.01 0.01 0.00 0.01 0.00 0.01 0.00 0.00 43 1 0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 0.01 44 1 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 45 1 0.02 0.03 0.02 -0.01 -0.01 -0.01 -0.02 -0.03 -0.02 46 6 0.01 0.00 0.02 -0.09 -0.03 -0.10 0.00 0.00 0.02 47 6 0.00 0.00 0.00 0.09 0.06 -0.05 -0.03 -0.07 0.03 48 6 0.02 -0.01 0.00 -0.13 -0.01 0.04 0.03 0.04 -0.01 49 6 0.01 0.03 -0.05 -0.04 -0.11 0.24 -0.03 -0.01 0.03 50 6 -0.02 -0.03 0.01 0.12 0.14 -0.09 0.01 0.01 0.00 51 1 0.04 0.03 0.03 -0.18 -0.22 -0.13 -0.01 0.03 0.00 52 1 -0.06 -0.01 0.01 0.26 0.02 0.02 0.09 0.03 -0.03 53 1 0.02 0.02 -0.04 -0.14 -0.02 0.21 -0.03 -0.03 0.04 54 1 -0.05 -0.02 0.02 0.16 0.08 -0.10 0.07 0.02 -0.01 55 1 -0.01 0.03 0.00 0.19 -0.03 -0.08 -0.06 -0.07 0.03 56 8 0.00 0.00 -0.01 0.03 -0.04 0.07 -0.02 0.03 -0.02 57 8 0.00 0.00 0.00 -0.07 -0.01 0.05 0.02 0.01 -0.03 58 8 0.00 0.00 0.01 0.03 0.01 -0.07 0.00 -0.01 0.01 59 1 0.01 0.01 -0.07 -0.03 -0.08 0.41 0.00 0.00 -0.02 60 8 -0.01 0.00 0.03 0.06 0.01 -0.13 0.01 0.00 -0.02 61 1 -0.01 0.01 0.01 0.06 -0.02 -0.05 0.00 -0.02 0.03 62 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.01 63 8 0.00 -0.01 0.00 0.00 0.03 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 0.00 0.01 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 66 1 0.00 0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 67 1 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.03 -0.01 68 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 69 6 0.00 0.00 0.00 0.03 0.00 0.00 -0.04 -0.01 0.01 70 6 0.00 0.00 0.00 -0.01 -0.04 -0.03 0.00 0.04 0.03 71 6 0.01 0.00 0.01 0.06 0.08 0.06 -0.06 -0.11 -0.05 72 6 -0.01 0.01 0.00 -0.05 0.07 0.03 0.05 -0.05 -0.05 73 6 0.00 -0.01 0.00 -0.02 -0.03 -0.02 0.03 0.01 0.01 74 1 -0.01 0.00 0.00 0.02 0.03 0.03 -0.05 0.00 0.02 75 1 0.01 0.00 0.00 0.10 0.12 0.00 -0.10 -0.16 0.01 76 1 -0.01 0.03 0.01 -0.09 0.04 0.09 0.11 0.04 -0.12 77 1 0.01 -0.02 -0.01 0.03 -0.14 -0.09 -0.01 0.12 0.09 78 1 -0.01 0.00 0.00 -0.11 -0.03 0.04 0.10 0.05 -0.04 79 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 80 8 0.00 0.00 0.00 0.02 0.02 -0.01 -0.02 -0.02 0.01 81 1 -0.01 -0.01 0.01 -0.09 -0.06 0.10 0.09 0.06 -0.11 82 8 0.00 0.00 0.00 -0.06 -0.06 -0.03 0.06 0.06 0.03 83 1 0.01 0.01 0.00 0.07 0.06 0.00 -0.05 -0.04 0.01 84 8 0.01 0.00 0.00 0.05 -0.02 -0.03 -0.05 0.02 0.03 85 1 -0.01 0.00 0.02 0.00 0.02 0.04 0.00 0.00 -0.04 86 6 0.00 0.00 0.00 -0.01 0.01 -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 -0.01 0.01 0.00 0.01 -0.01 0.01 142 143 144 A A A Frequencies -- 1121.2800 1132.1521 1133.8887 Red. masses -- 3.8304 4.3880 4.5574 Frc consts -- 2.8374 3.3138 3.4523 IR Inten -- 85.3380 66.7854 201.3803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 0.00 0.00 0.00 -0.01 0.01 0.01 2 6 0.00 -0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.05 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.06 0.11 -0.03 0.01 -0.02 0.02 0.01 0.00 0.01 7 1 -0.14 -0.03 0.09 0.01 0.01 0.00 -0.02 0.00 0.01 8 1 -0.04 -0.03 -0.14 0.00 0.00 -0.03 -0.01 -0.01 -0.06 9 1 0.03 -0.03 0.00 -0.01 -0.01 -0.02 0.01 0.00 -0.01 10 8 0.03 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 11 8 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 12 8 0.00 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.01 0.05 -0.05 -0.01 -0.01 0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.03 0.01 0.01 -0.03 -0.01 0.00 -0.01 0.00 16 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 8 -0.03 0.03 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 18 8 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 20 1 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.01 21 1 -0.03 0.04 0.01 -0.01 0.01 0.00 -0.02 0.03 0.00 22 1 0.04 -0.05 0.01 0.00 -0.01 0.00 0.02 -0.02 0.01 23 6 0.03 0.01 -0.03 0.00 0.01 0.01 0.01 0.01 -0.01 24 6 0.03 -0.03 0.03 -0.01 0.00 -0.01 0.02 -0.01 0.02 25 6 0.05 0.10 0.08 -0.02 -0.03 -0.01 0.01 0.03 0.03 26 6 0.00 0.01 0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 27 6 -0.05 -0.01 0.01 0.01 -0.01 0.00 -0.02 0.00 0.00 28 1 0.06 0.01 -0.07 0.01 0.04 0.02 0.02 0.01 -0.02 29 1 0.11 0.21 0.12 -0.05 -0.05 0.01 0.04 0.04 0.01 30 1 0.01 -0.01 -0.02 0.05 -0.02 -0.06 0.01 -0.01 -0.02 31 1 -0.10 -0.01 -0.03 0.03 0.02 0.05 -0.02 0.00 0.00 32 1 0.03 -0.11 -0.04 -0.03 0.03 0.01 -0.02 -0.02 -0.01 33 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 34 8 -0.01 0.02 -0.03 0.01 -0.01 0.01 -0.02 0.02 -0.01 35 8 -0.06 -0.07 -0.06 0.02 0.02 0.01 -0.01 -0.02 -0.01 36 1 0.03 0.12 0.00 0.00 -0.01 0.01 0.01 0.02 -0.02 37 8 0.01 -0.01 -0.01 -0.03 0.02 0.02 0.00 0.00 0.00 38 1 0.03 -0.03 -0.05 0.00 0.00 -0.03 0.01 -0.01 -0.02 39 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 40 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 41 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 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 0.01 0.01 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 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 46 6 0.02 0.03 0.00 -0.01 0.00 0.01 -0.04 0.04 -0.12 47 6 -0.03 0.05 0.01 -0.04 -0.11 0.03 0.14 0.18 -0.12 48 6 0.03 -0.03 -0.03 0.04 0.05 0.03 -0.06 -0.08 0.06 49 6 0.07 0.05 -0.14 -0.06 -0.01 0.03 0.09 0.03 -0.15 50 6 -0.04 -0.06 0.05 0.02 0.01 0.00 0.02 -0.04 0.03 51 1 0.06 0.09 0.02 -0.02 0.02 -0.02 -0.07 -0.02 -0.13 52 1 -0.20 -0.04 -0.01 0.11 0.04 0.01 -0.25 -0.05 0.17 53 1 0.08 0.06 -0.15 -0.03 -0.04 0.04 0.03 0.16 -0.22 54 1 -0.09 -0.07 0.06 0.07 0.04 -0.01 -0.12 -0.13 0.05 55 1 -0.03 0.06 0.01 -0.04 -0.10 0.03 0.29 0.13 -0.13 56 8 0.01 -0.02 0.01 -0.02 0.05 -0.02 0.05 -0.10 0.11 57 8 0.03 0.00 0.01 0.02 0.03 -0.06 -0.16 -0.02 0.06 58 8 -0.01 0.00 0.03 0.00 -0.01 0.00 0.01 0.03 -0.03 59 1 0.00 0.03 -0.13 0.01 0.01 -0.07 0.01 0.02 -0.04 60 8 -0.04 -0.01 0.09 0.01 0.01 -0.03 -0.04 -0.01 0.10 61 1 0.00 0.05 -0.02 -0.02 -0.04 0.04 0.02 0.08 -0.07 62 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.02 63 8 0.00 -0.01 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 -0.01 0.01 65 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 66 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.02 0.01 67 1 0.00 0.03 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 0.02 -0.06 0.00 69 6 0.05 0.01 -0.03 0.03 0.14 -0.04 0.09 0.09 -0.02 70 6 0.00 -0.08 -0.04 0.08 -0.06 -0.04 0.02 0.04 -0.01 71 6 0.10 0.22 0.05 0.06 0.19 0.09 -0.02 -0.10 0.05 72 6 -0.09 0.02 0.09 0.20 -0.10 -0.18 0.12 0.06 -0.11 73 6 -0.06 0.01 0.00 -0.01 -0.06 0.09 -0.03 -0.08 0.00 74 1 0.10 -0.04 -0.10 0.17 0.14 -0.14 0.07 0.15 0.04 75 1 0.17 0.33 -0.04 -0.06 0.14 0.26 -0.10 -0.22 0.13 76 1 -0.20 -0.21 0.22 0.20 -0.32 -0.20 0.23 0.27 -0.25 77 1 -0.01 -0.13 -0.10 -0.05 0.17 0.28 -0.02 0.00 0.07 78 1 -0.15 -0.10 0.08 0.01 -0.15 0.06 0.09 0.03 -0.06 79 8 -0.01 -0.02 0.01 -0.03 -0.07 0.02 -0.03 -0.06 0.02 80 8 0.02 0.04 -0.01 -0.02 0.00 0.00 -0.02 -0.02 0.00 81 1 -0.15 -0.10 0.18 -0.09 -0.10 0.12 0.05 0.03 -0.06 82 8 -0.10 -0.11 -0.05 -0.08 -0.09 -0.04 0.02 0.02 0.02 83 1 0.06 0.05 -0.03 0.19 0.19 0.02 0.09 0.10 0.04 84 8 0.08 -0.03 -0.05 -0.15 0.06 0.10 -0.08 0.02 0.04 85 1 0.03 -0.02 0.03 0.03 -0.09 -0.17 -0.01 0.03 -0.06 86 6 0.00 0.00 0.01 -0.01 -0.01 0.05 -0.03 0.01 0.01 87 8 0.00 0.00 0.01 0.03 0.02 -0.02 0.01 0.01 0.00 88 8 0.00 0.00 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 0.00 89 1 0.00 0.01 -0.03 0.04 0.03 -0.14 0.00 0.03 -0.04 145 146 147 A A A Frequencies -- 1135.7796 1141.7244 1147.9960 Red. masses -- 3.2464 3.3463 3.0004 Frc consts -- 2.4674 2.5700 2.3297 IR Inten -- 70.3921 127.7560 22.0472 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.06 -0.08 0.06 0.11 0.00 0.00 0.01 2 6 0.04 0.02 0.07 0.00 0.02 -0.06 -0.04 0.00 -0.04 3 6 -0.02 0.10 -0.07 -0.02 -0.11 0.08 0.00 -0.05 0.03 4 6 0.05 -0.03 0.00 -0.04 0.01 -0.03 -0.01 0.00 0.00 5 6 -0.02 0.02 0.02 0.03 -0.02 -0.01 0.01 -0.01 -0.01 6 1 -0.10 0.24 -0.20 -0.01 -0.28 0.19 -0.01 -0.15 0.09 7 1 -0.07 -0.12 0.03 0.09 0.10 -0.08 0.10 0.05 -0.06 8 1 0.04 0.05 0.30 -0.06 -0.06 -0.38 0.00 0.00 -0.04 9 1 0.05 0.05 0.21 0.01 -0.01 -0.18 -0.15 0.00 -0.10 10 8 -0.04 -0.02 -0.01 0.05 0.00 -0.02 0.01 0.01 0.01 11 8 0.00 -0.03 0.02 0.02 -0.03 0.04 0.01 0.00 0.00 12 8 -0.01 -0.08 0.02 0.01 0.09 -0.02 0.01 0.04 -0.01 13 1 0.05 0.09 -0.09 -0.05 -0.09 0.09 -0.03 -0.07 0.06 14 8 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 15 1 -0.06 0.28 0.06 0.05 -0.24 -0.05 0.02 -0.11 -0.02 16 6 -0.02 0.01 -0.03 0.03 -0.02 0.05 0.00 0.00 0.00 17 8 0.06 -0.06 0.03 -0.10 0.10 -0.04 -0.01 0.01 0.00 18 8 -0.03 0.02 0.00 0.05 -0.03 0.00 0.00 0.00 0.00 19 6 -0.03 0.06 0.02 0.05 -0.09 -0.05 0.00 -0.01 0.00 20 1 -0.01 -0.05 -0.03 0.04 0.04 0.09 -0.01 0.02 0.00 21 1 0.09 -0.12 -0.02 -0.15 0.25 0.03 0.00 0.02 0.00 22 1 -0.09 0.12 -0.03 0.19 -0.22 0.07 0.03 -0.03 0.00 23 6 0.00 -0.08 -0.03 0.01 -0.06 -0.03 -0.05 -0.02 0.01 24 6 -0.01 0.00 -0.03 0.03 -0.02 -0.06 -0.11 0.13 0.10 25 6 0.04 0.02 -0.01 -0.02 -0.04 0.02 0.13 0.11 -0.13 26 6 -0.13 0.11 0.18 -0.08 0.13 0.11 -0.10 -0.12 0.10 27 6 -0.03 0.06 -0.03 -0.05 0.04 -0.05 0.11 0.10 0.04 28 1 -0.04 -0.19 -0.08 -0.03 -0.12 -0.04 -0.08 -0.15 -0.05 29 1 0.10 0.05 -0.07 -0.06 -0.06 0.04 0.36 0.09 -0.44 30 1 -0.19 0.17 0.31 -0.11 0.21 0.22 -0.24 -0.35 0.08 31 1 -0.17 -0.04 -0.24 -0.10 0.00 -0.13 0.12 -0.08 -0.14 32 1 0.03 -0.05 -0.06 0.07 -0.07 -0.09 -0.17 0.21 0.13 33 8 0.01 0.04 0.01 0.01 0.04 0.02 -0.03 -0.06 -0.04 34 8 -0.02 0.01 0.02 -0.03 0.01 0.02 0.06 -0.04 -0.01 35 8 -0.02 -0.01 -0.01 0.01 0.01 0.01 -0.03 -0.02 -0.01 36 1 -0.02 -0.02 -0.01 -0.02 -0.04 -0.01 -0.04 -0.06 -0.04 37 8 0.11 -0.09 -0.11 0.08 -0.07 -0.08 0.02 0.00 -0.02 38 1 -0.04 0.03 0.20 -0.03 0.04 0.16 0.04 -0.03 -0.06 39 6 0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.01 40 8 0.00 0.03 0.03 0.01 0.03 0.03 0.00 -0.01 -0.01 41 8 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 42 6 -0.02 -0.02 -0.01 -0.02 -0.02 -0.01 0.00 0.00 0.01 43 1 0.01 -0.04 -0.03 0.01 -0.03 -0.02 0.00 -0.02 -0.02 44 1 -0.01 -0.02 -0.05 -0.01 -0.01 -0.03 0.01 0.00 -0.02 45 1 0.04 0.06 0.04 0.03 0.04 0.03 0.01 0.03 0.02 46 6 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 0.01 0.02 47 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.02 48 6 0.00 0.01 0.00 0.00 0.01 0.01 0.02 0.01 -0.03 49 6 -0.01 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 -0.01 50 6 0.04 0.00 -0.02 0.03 0.00 -0.03 -0.03 0.00 0.03 51 1 -0.02 0.01 -0.01 0.00 -0.01 0.00 0.01 0.04 0.01 52 1 0.05 0.01 0.01 0.04 0.01 0.00 0.02 0.00 -0.04 53 1 -0.04 0.01 0.02 -0.01 -0.02 0.03 -0.04 0.06 -0.03 54 1 0.06 0.00 -0.03 0.05 0.03 -0.03 -0.02 -0.05 0.03 55 1 0.02 -0.03 0.00 0.00 -0.03 -0.01 0.01 0.03 0.03 56 8 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 57 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 58 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 59 1 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.02 60 8 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 61 1 0.01 0.00 0.01 0.01 -0.01 0.03 0.03 0.04 -0.05 62 6 0.01 0.00 0.00 0.01 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 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 69 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 70 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.01 72 6 0.03 -0.01 -0.03 0.00 0.00 0.00 0.01 0.00 -0.01 73 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 74 1 0.03 0.02 -0.02 0.00 0.00 0.00 0.02 0.00 -0.02 75 1 -0.01 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.01 76 1 0.04 -0.02 -0.04 0.00 -0.01 0.00 0.01 0.01 -0.01 77 1 -0.01 0.02 0.04 0.00 0.00 0.01 -0.02 0.00 0.01 78 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 84 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 148 149 150 A A A Frequencies -- 1159.1836 1172.8273 1174.6121 Red. masses -- 3.8678 4.8865 4.6452 Frc consts -- 3.0621 3.9602 3.7761 IR Inten -- 49.2257 105.4471 123.8321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.09 0.04 0.02 0.02 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 -0.05 0.11 -0.09 -0.01 0.02 -0.02 7 1 0.00 0.00 0.00 -0.08 -0.04 0.02 -0.02 -0.01 0.01 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 0.22 0.04 0.10 0.05 0.01 0.02 10 8 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.04 -0.04 0.02 -0.01 -0.01 0.00 12 8 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 0.03 0.05 -0.04 0.01 0.01 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.06 0.01 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.01 17 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 -0.01 20 1 0.00 0.00 0.00 0.00 0.04 0.04 0.00 0.01 0.01 21 1 0.00 0.00 0.00 -0.05 0.10 0.01 -0.02 0.03 0.00 22 1 0.00 0.00 0.00 0.07 -0.08 0.03 0.02 -0.02 0.01 23 6 0.01 0.01 -0.02 0.17 0.10 -0.19 0.02 0.01 -0.03 24 6 -0.02 0.04 0.02 0.02 0.27 0.02 0.00 0.04 0.00 25 6 0.02 0.00 -0.02 -0.02 -0.13 -0.04 0.00 -0.02 0.00 26 6 0.00 -0.01 0.01 0.05 0.08 0.01 0.01 0.02 0.00 27 6 -0.01 0.01 0.01 -0.15 0.04 0.01 -0.02 0.00 0.00 28 1 0.01 -0.02 -0.03 0.15 -0.03 -0.24 0.03 0.00 -0.04 29 1 0.06 -0.01 -0.09 -0.05 -0.26 -0.15 -0.02 -0.04 -0.01 30 1 -0.01 -0.03 0.00 0.20 0.22 -0.04 0.03 0.04 0.00 31 1 -0.02 0.00 -0.02 -0.22 0.06 -0.02 -0.03 0.01 -0.01 32 1 -0.09 0.07 0.01 -0.23 0.30 -0.08 -0.03 0.04 -0.02 33 8 -0.01 -0.03 0.00 -0.13 -0.22 0.06 -0.02 -0.03 0.01 34 8 0.00 -0.01 0.00 0.09 -0.07 0.03 0.02 -0.01 0.00 35 8 0.00 0.00 0.00 0.04 0.03 0.03 0.01 0.00 0.01 36 1 -0.01 -0.01 -0.01 0.03 -0.01 0.01 0.00 0.00 0.00 37 8 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 38 1 0.01 -0.01 -0.02 0.02 -0.01 -0.05 0.00 0.00 0.00 39 6 0.00 0.00 0.01 0.00 0.02 0.04 0.00 0.00 0.01 40 8 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.05 -0.01 0.00 -0.01 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.03 0.05 0.00 0.01 0.01 45 1 0.00 0.00 0.00 -0.05 -0.06 -0.06 -0.01 -0.01 -0.01 46 6 -0.03 0.03 -0.07 0.01 0.00 0.02 0.00 0.00 0.00 47 6 -0.07 -0.10 -0.12 -0.01 0.00 0.01 0.10 0.11 0.00 48 6 -0.04 -0.01 0.33 0.00 0.00 -0.02 0.00 -0.02 -0.11 49 6 -0.07 0.03 -0.09 0.01 -0.01 0.00 0.06 0.00 0.00 50 6 0.05 -0.04 0.04 -0.04 0.01 0.03 -0.02 0.01 -0.01 51 1 -0.08 -0.07 -0.09 0.00 -0.01 0.01 -0.01 0.05 -0.01 52 1 -0.20 0.06 0.50 -0.04 -0.01 -0.04 0.17 -0.01 -0.11 53 1 0.21 -0.09 -0.16 0.05 -0.06 0.02 -0.17 0.18 -0.02 54 1 0.10 0.03 0.03 -0.12 0.09 0.05 -0.16 -0.11 0.01 55 1 -0.13 -0.21 -0.17 -0.02 0.03 0.02 0.15 0.13 0.01 56 8 0.00 0.03 0.05 -0.01 0.00 -0.01 0.03 -0.06 0.01 57 8 0.02 0.01 0.00 0.04 0.00 0.01 -0.21 -0.01 -0.08 58 8 0.08 0.03 -0.16 0.00 0.00 0.01 -0.02 0.00 0.05 59 1 0.09 0.03 -0.28 0.00 0.00 0.01 -0.05 -0.04 0.13 60 8 0.01 0.01 0.03 -0.01 0.01 0.00 -0.01 -0.01 0.01 61 1 -0.01 -0.05 0.14 -0.01 -0.03 0.07 0.02 0.05 -0.09 62 6 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 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 -0.01 0.01 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 0.03 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 67 1 0.00 0.01 0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 68 1 0.01 -0.05 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 69 6 -0.08 -0.06 0.03 0.04 0.02 -0.01 -0.17 -0.07 0.07 70 6 -0.02 -0.03 0.02 0.00 0.01 -0.01 0.01 -0.04 0.03 71 6 0.00 0.03 -0.03 0.00 -0.02 0.01 0.00 0.10 -0.06 72 6 -0.03 -0.07 0.02 0.00 0.04 0.00 -0.01 -0.19 -0.01 73 6 0.10 0.04 0.00 -0.06 -0.01 -0.02 0.28 0.07 0.13 74 1 -0.14 -0.02 0.10 0.03 0.01 -0.01 -0.13 -0.07 0.03 75 1 0.02 0.08 -0.03 0.01 -0.03 -0.02 -0.06 0.15 0.07 76 1 -0.07 -0.15 0.06 0.03 0.08 -0.03 -0.15 -0.36 0.16 77 1 0.18 0.04 0.03 -0.06 -0.04 -0.05 0.29 0.22 0.24 78 1 -0.07 -0.02 0.05 0.01 0.02 -0.02 -0.03 -0.08 0.07 79 8 0.02 0.04 -0.02 -0.01 -0.02 0.01 0.03 0.07 -0.04 80 8 0.02 0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 81 1 -0.03 -0.02 0.04 0.01 0.01 -0.01 -0.02 -0.02 0.03 82 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 83 1 -0.06 -0.06 -0.02 0.02 0.02 0.01 -0.09 -0.10 -0.03 84 8 0.01 0.01 0.00 0.00 -0.01 0.00 -0.02 0.03 0.02 85 1 0.02 0.04 -0.01 0.01 -0.01 -0.01 -0.05 0.05 0.06 86 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.02 0.01 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 88 8 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.00 89 1 0.01 -0.02 0.01 -0.01 0.01 0.01 0.05 -0.02 -0.04 151 152 153 A A A Frequencies -- 1184.4338 1191.8097 1191.9707 Red. masses -- 1.2755 1.3887 1.2862 Frc consts -- 1.0542 1.1622 1.0767 IR Inten -- 0.9228 44.5538 8.5188 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 0.00 0.01 2 6 0.00 0.00 0.00 0.04 0.02 0.01 -0.02 -0.01 0.00 3 6 0.00 0.00 0.00 0.01 0.02 -0.01 -0.01 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 6 1 0.00 0.00 0.00 -0.04 0.06 -0.06 0.01 -0.02 0.02 7 1 0.01 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 8 1 0.00 0.00 0.00 0.02 0.02 0.07 -0.01 -0.01 -0.03 9 1 -0.01 0.00 0.00 0.06 0.03 0.07 -0.02 -0.01 -0.03 10 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.05 0.00 -0.01 0.02 0.00 0.00 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.01 0.05 0.00 0.00 -0.02 17 8 0.00 0.00 0.00 0.03 0.04 0.00 -0.01 -0.02 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 -0.09 -0.08 -0.02 0.04 0.03 0.01 20 1 0.00 -0.01 0.00 -0.27 0.52 0.01 0.11 -0.21 0.00 21 1 0.00 -0.01 0.00 0.20 0.17 0.05 -0.09 -0.06 -0.02 22 1 -0.01 0.01 0.00 0.50 -0.33 0.01 -0.20 0.13 0.00 23 6 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 24 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 25 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 26 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.02 -0.01 0.01 -0.01 0.01 0.00 28 1 0.00 -0.01 0.00 -0.01 0.01 0.03 0.00 -0.01 -0.01 29 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 30 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 31 1 -0.01 0.00 -0.01 0.04 -0.02 0.02 -0.02 0.01 -0.01 32 1 0.00 0.00 0.00 0.01 -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 0.00 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 -0.01 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 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 40 8 -0.03 0.04 -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 0.07 -0.09 0.07 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.37 -0.36 -0.43 0.00 -0.01 -0.01 0.00 0.00 0.00 44 1 0.21 0.58 0.25 0.01 0.01 0.00 0.00 -0.01 0.00 45 1 -0.14 0.21 -0.14 0.01 0.02 0.01 0.00 -0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -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 -0.01 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 63 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.05 0.01 -0.02 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 -0.05 -0.01 0.02 -0.12 -0.02 0.04 66 1 0.00 0.00 0.00 0.14 -0.24 0.00 0.32 -0.54 -0.01 67 1 0.00 0.00 0.00 -0.02 0.27 -0.03 -0.04 0.61 -0.08 68 1 0.00 0.00 0.00 0.11 0.02 -0.04 0.25 0.05 -0.08 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 0.00 154 155 156 A A A Frequencies -- 1198.2897 1200.0128 1214.6421 Red. masses -- 2.5784 1.5849 1.9774 Frc consts -- 2.1814 1.3447 1.7188 IR Inten -- 172.7861 95.8566 113.0806 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 0.02 -0.02 -0.06 2 6 0.01 0.00 0.00 -0.07 -0.04 -0.01 -0.15 -0.08 0.03 3 6 0.00 0.00 0.00 -0.02 -0.02 0.01 0.04 0.02 -0.03 4 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 0.04 5 6 0.00 0.00 0.00 0.01 0.01 0.02 0.01 -0.02 -0.03 6 1 0.00 0.01 -0.01 0.07 -0.09 0.09 -0.21 0.02 -0.13 7 1 -0.01 0.00 0.00 0.00 0.03 0.01 0.35 0.11 -0.16 8 1 0.00 0.00 0.00 -0.02 -0.02 -0.07 0.10 0.10 0.29 9 1 0.01 0.01 0.01 -0.10 -0.06 -0.12 -0.39 -0.06 -0.04 10 8 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 0.02 0.03 11 8 -0.01 0.00 0.00 0.08 0.00 0.01 0.14 0.03 0.00 12 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 0.01 -0.01 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 0.01 0.01 0.06 -0.29 -0.06 16 6 0.00 0.00 0.01 -0.01 0.00 -0.08 0.00 0.01 0.03 17 8 0.00 0.00 0.00 0.03 0.00 -0.03 0.01 0.00 0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 19 6 0.01 0.00 -0.01 -0.05 -0.02 0.11 -0.01 0.00 -0.05 20 1 0.03 -0.04 0.03 -0.28 0.32 -0.28 0.03 0.02 0.13 21 1 -0.06 0.04 0.00 0.55 -0.46 0.00 -0.16 0.23 0.01 22 1 -0.02 -0.01 0.02 0.06 0.19 -0.23 0.12 -0.17 0.11 23 6 0.00 0.00 0.00 0.01 0.01 -0.02 -0.01 0.01 -0.02 24 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.02 0.01 -0.01 25 6 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.03 -0.03 0.01 26 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.02 0.00 -0.01 27 6 0.00 0.00 0.00 -0.03 0.01 -0.02 -0.03 0.03 -0.01 28 1 0.00 0.00 0.00 0.01 -0.02 -0.04 0.00 -0.10 -0.11 29 1 0.00 0.00 0.00 0.01 0.01 0.00 0.07 0.11 0.04 30 1 -0.01 -0.01 0.00 0.03 0.06 -0.01 0.14 0.17 -0.05 31 1 0.01 -0.01 0.00 -0.07 0.03 -0.02 -0.15 0.02 -0.11 32 1 0.00 0.00 0.00 -0.01 0.01 -0.02 0.01 0.00 -0.02 33 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -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 -0.01 0.00 0.02 0.03 0.01 0.07 0.14 0.06 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 0.01 -0.02 -0.01 0.02 -0.03 -0.03 39 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.04 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 42 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 -0.02 43 1 0.00 0.00 0.00 0.00 0.02 0.02 -0.02 0.05 0.06 44 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.07 45 1 0.00 0.01 0.00 -0.02 -0.03 -0.02 -0.07 -0.12 -0.08 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 -0.01 0.00 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 -0.01 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 0.01 0.00 0.00 0.02 0.00 52 1 0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 54 1 -0.02 -0.02 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 55 1 -0.05 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.02 0.00 0.00 0.01 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 69 6 -0.03 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.20 0.11 -0.08 0.01 0.01 0.00 0.00 0.00 0.00 71 6 0.01 0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 72 6 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.07 0.07 0.03 0.01 0.00 0.00 0.01 -0.01 -0.01 75 1 -0.04 -0.02 0.05 0.00 0.00 0.01 -0.01 0.00 0.03 76 1 -0.18 -0.09 0.20 -0.01 -0.01 0.02 -0.01 0.00 0.02 77 1 -0.02 0.04 0.03 0.00 0.00 0.01 0.00 0.00 0.00 78 1 0.57 0.17 -0.39 0.04 0.01 -0.03 0.02 0.00 -0.01 79 8 -0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 8 -0.15 -0.13 0.07 -0.01 -0.01 0.00 0.00 0.00 0.00 81 1 0.14 0.12 -0.26 0.01 0.01 -0.02 0.01 0.01 -0.01 82 8 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.16 0.16 0.04 0.01 0.01 0.00 -0.02 -0.02 -0.01 84 8 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.05 0.03 0.10 0.00 0.00 0.01 -0.01 0.01 0.01 86 6 0.02 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 87 8 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.15 0.00 0.24 -0.01 0.00 0.01 0.02 0.00 -0.03 157 158 159 A A A Frequencies -- 1216.1775 1220.2389 1222.2039 Red. masses -- 1.8667 1.4752 1.4528 Frc consts -- 1.6268 1.2942 1.2786 IR Inten -- 12.9395 1.5187 1.7236 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.01 -0.05 0.03 -0.04 0.00 0.00 0.00 7 1 -0.02 -0.01 0.01 0.08 0.03 -0.04 -0.01 0.00 0.00 8 1 -0.01 -0.01 -0.02 0.01 0.01 0.02 0.00 0.00 -0.01 9 1 0.02 0.00 0.00 -0.05 0.00 0.01 0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.02 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 0.02 -0.02 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.02 0.00 0.02 -0.09 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 28 1 0.00 0.01 0.01 0.04 0.07 0.02 0.00 0.00 0.00 29 1 0.00 -0.01 0.00 0.04 0.06 0.01 0.00 0.00 0.00 30 1 -0.01 -0.01 0.00 0.09 0.04 -0.07 0.00 0.00 -0.01 31 1 0.01 0.00 0.01 -0.01 -0.04 -0.05 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 33 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 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 0.04 0.07 0.03 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.03 -0.03 -0.06 0.00 0.00 -0.01 39 6 0.00 0.00 0.00 -0.01 -0.03 -0.05 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.08 0.02 -0.05 0.00 0.00 0.00 41 8 0.00 0.00 0.00 -0.03 -0.01 0.02 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.11 -0.01 0.10 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.16 -0.27 -0.30 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.04 -0.14 -0.43 0.00 0.00 0.00 45 1 0.00 0.01 0.01 0.31 0.51 0.38 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 51 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.12 -0.02 52 1 -0.06 0.00 0.01 0.00 0.00 0.00 0.04 0.01 0.03 53 1 0.01 -0.03 0.02 0.00 0.00 0.00 -0.02 0.05 -0.04 54 1 0.02 0.02 0.00 0.00 0.01 0.00 -0.03 -0.05 0.01 55 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 57 8 0.00 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 -0.01 59 1 0.01 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 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 0.00 0.02 0.02 -0.03 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.02 63 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.09 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.04 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.14 66 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.10 -0.36 -0.24 67 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.09 -0.30 -0.30 68 1 -0.01 0.01 0.00 0.00 0.01 0.00 -0.22 0.70 -0.02 69 6 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 -0.01 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.05 -0.13 -0.13 0.00 0.00 0.00 0.00 0.02 0.01 75 1 -0.19 0.02 0.36 0.00 0.00 0.00 -0.02 0.01 0.03 76 1 -0.17 -0.03 0.18 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.20 0.02 -0.13 0.00 0.00 0.00 0.00 -0.01 0.00 79 8 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 80 8 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.12 0.11 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 82 8 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.26 -0.28 -0.08 0.00 0.00 0.00 -0.03 -0.03 -0.01 84 8 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.10 0.07 0.16 0.00 0.00 0.00 -0.01 0.00 0.01 86 6 -0.08 0.03 0.19 0.00 0.00 0.00 0.00 0.00 -0.01 87 8 0.08 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 88 8 -0.05 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.30 0.02 -0.51 0.00 0.00 0.00 -0.02 0.00 0.03 160 161 162 A A A Frequencies -- 1226.7526 1227.6973 1244.5916 Red. masses -- 1.2275 1.4350 1.3960 Frc consts -- 1.0884 1.2744 1.2741 IR Inten -- 13.1797 38.4241 62.6265 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.03 -0.04 -0.02 0.00 0.00 0.00 0.05 0.02 -0.01 3 6 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.01 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 5 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.22 -0.29 0.31 0.00 0.00 0.00 -0.02 -0.04 0.03 7 1 -0.39 -0.21 0.20 -0.01 0.00 0.00 -0.07 -0.05 0.01 8 1 0.01 0.00 0.10 0.00 0.00 0.00 -0.01 -0.01 -0.03 9 1 -0.09 -0.06 -0.14 0.00 0.00 0.00 0.06 0.02 0.00 10 8 -0.02 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 11 8 0.05 0.00 0.01 0.00 0.00 0.00 -0.04 -0.02 0.01 12 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 -0.24 0.15 0.00 0.00 0.00 -0.01 -0.04 0.03 14 8 0.03 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.11 0.55 0.11 0.00 0.01 0.00 -0.01 0.08 0.01 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 20 1 0.02 0.01 0.08 0.00 0.00 0.00 0.00 -0.01 -0.03 21 1 -0.09 0.13 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 22 1 0.07 -0.11 0.07 0.00 0.00 0.00 -0.04 0.04 -0.02 23 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.02 25 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.07 -0.06 -0.01 26 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 27 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.03 0.09 0.03 28 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.09 -0.24 -0.06 29 1 0.01 0.01 0.00 0.00 0.00 0.00 0.20 0.35 0.06 30 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.36 0.09 -0.33 31 1 -0.05 0.03 -0.01 0.00 0.00 0.00 0.01 -0.17 -0.27 32 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.05 0.06 0.04 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 36 1 0.01 0.01 0.00 0.00 0.00 0.00 0.19 0.39 0.18 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 38 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.12 -0.11 -0.25 39 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 40 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 42 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 43 1 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.03 0.04 44 1 0.00 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.01 0.04 45 1 0.02 0.04 0.03 0.00 0.00 0.00 -0.02 -0.04 -0.03 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 47 6 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 51 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.02 0.02 52 1 0.00 0.00 0.00 0.04 0.00 0.00 0.07 0.01 0.01 53 1 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.02 0.06 -0.04 54 1 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.06 -0.01 55 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.01 0.01 -0.01 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 0.03 -0.01 -0.01 0.04 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 61 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.03 -0.04 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 0.01 0.00 0.01 0.01 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.01 0.03 0.02 -0.01 0.02 0.01 67 1 0.00 0.00 0.00 -0.01 0.03 0.03 0.00 0.01 0.01 68 1 0.00 0.00 0.00 0.02 -0.06 0.00 0.01 -0.02 0.00 69 6 0.00 0.00 0.00 0.01 0.05 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 -0.03 -0.05 0.04 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.01 0.04 -0.03 0.00 0.00 0.00 73 6 0.00 0.00 0.00 -0.02 -0.04 0.01 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.03 0.18 0.08 0.00 0.00 0.00 75 1 0.00 0.00 -0.01 -0.26 0.07 0.52 0.00 0.00 0.00 76 1 0.00 0.00 0.00 -0.13 -0.01 0.13 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.01 0.01 0.06 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.09 -0.12 0.00 0.00 0.00 0.00 79 8 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.09 0.07 -0.08 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.03 0.01 -0.03 0.00 0.00 0.00 83 1 0.01 0.01 0.00 -0.41 -0.44 -0.12 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 85 1 0.00 0.00 0.00 -0.10 0.08 0.14 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.04 -0.02 -0.11 0.00 0.00 0.00 87 8 0.00 0.00 0.00 -0.04 -0.02 0.03 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.02 0.03 0.01 0.00 0.00 0.00 89 1 0.00 0.00 0.00 -0.15 0.00 0.25 0.01 0.00 -0.01 163 164 165 A A A Frequencies -- 1252.9202 1270.9324 1275.0162 Red. masses -- 1.2806 1.5718 1.2725 Frc consts -- 1.1844 1.4959 1.2188 IR Inten -- 5.5367 94.5179 33.9034 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 -0.01 0.00 0.00 -0.04 0.02 -0.06 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.08 -0.12 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.02 -0.01 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 0.01 0.00 0.00 0.54 0.28 -0.02 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.02 0.28 0.15 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.10 -0.08 -0.23 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.08 0.06 0.19 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 11 8 0.01 0.00 0.00 0.03 -0.01 0.02 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.11 0.45 -0.25 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.01 -0.06 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.03 -0.01 0.05 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.02 0.01 -0.04 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.03 -0.01 0.10 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.05 0.11 -0.01 0.00 0.00 0.00 22 1 0.01 -0.01 0.00 0.11 -0.14 0.09 0.00 0.00 0.00 23 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 26 6 0.01 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 27 6 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 28 1 0.02 0.05 0.01 -0.03 -0.04 0.00 0.00 -0.01 0.00 29 1 -0.04 -0.05 -0.01 0.05 0.04 -0.03 0.01 0.00 -0.01 30 1 -0.04 0.00 0.05 0.03 -0.05 -0.08 0.00 -0.01 -0.01 31 1 0.00 0.04 0.05 0.04 -0.02 -0.01 0.00 -0.01 -0.01 32 1 0.04 -0.04 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 33 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 -0.03 -0.01 0.02 0.03 0.01 0.00 -0.01 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.02 0.02 0.04 0.04 -0.04 -0.08 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.01 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.01 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.06 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.03 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.06 -0.02 0.11 0.00 0.01 0.00 -0.01 0.02 -0.02 52 1 0.51 0.07 0.07 0.01 0.00 0.00 0.00 -0.01 -0.01 53 1 -0.11 0.39 -0.28 0.00 0.00 0.00 0.01 -0.02 0.01 54 1 -0.24 -0.39 0.00 0.00 0.01 0.00 0.01 0.03 0.00 55 1 -0.01 -0.05 0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 56 8 -0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 58 8 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.05 -0.07 0.34 0.00 0.00 0.01 0.00 0.00 0.01 60 8 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.11 0.14 -0.19 0.00 0.00 0.01 -0.01 -0.01 0.02 62 6 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.01 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.04 -0.02 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 0.01 -0.07 72 6 0.00 0.01 0.00 0.00 0.00 0.00 0.04 0.03 0.01 73 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 -0.08 -0.04 74 1 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.03 0.14 0.08 75 1 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.11 -0.36 -0.20 76 1 0.01 -0.02 0.00 0.00 0.00 0.00 -0.34 -0.17 0.45 77 1 -0.04 0.00 -0.02 0.00 0.00 0.00 -0.18 0.32 0.25 78 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.15 -0.07 0.15 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 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 -0.09 -0.09 0.12 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.03 83 1 0.02 0.02 0.01 0.00 0.00 0.00 0.15 0.18 0.05 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 85 1 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.15 0.09 0.22 86 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 87 8 0.01 0.01 0.00 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 0.04 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 166 167 168 A A A Frequencies -- 1280.3034 1285.3759 1292.5677 Red. masses -- 1.2295 1.4560 1.5896 Frc consts -- 1.1874 1.4173 1.5647 IR Inten -- 41.4742 37.6341 146.3285 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 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 3 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 1 -0.02 0.00 -0.01 0.00 -0.01 0.01 0.02 -0.01 0.02 7 1 -0.01 -0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 0.00 8 1 0.01 0.01 0.03 -0.01 -0.01 -0.03 -0.03 -0.03 -0.09 9 1 0.02 -0.01 -0.01 -0.02 0.01 0.01 -0.04 0.02 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 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 -0.01 0.00 -0.01 -0.02 0.01 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 0.01 0.00 0.01 -0.03 -0.01 0.00 0.01 0.00 16 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.01 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 22 1 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.03 -0.02 0.01 23 6 -0.01 0.00 0.02 0.02 0.00 -0.03 0.00 0.00 0.01 24 6 0.01 -0.01 -0.03 0.00 0.01 0.01 -0.02 -0.01 0.06 25 6 0.01 0.01 0.05 -0.03 -0.01 -0.03 0.01 0.00 -0.09 26 6 0.00 0.04 -0.01 -0.03 -0.07 0.04 0.04 -0.08 -0.03 27 6 -0.01 0.00 0.02 0.03 -0.02 -0.04 0.01 0.04 -0.01 28 1 -0.01 -0.15 -0.10 0.04 0.42 0.28 -0.03 -0.19 -0.11 29 1 0.03 -0.12 -0.11 0.18 0.21 -0.06 -0.25 0.10 0.35 30 1 -0.03 -0.18 -0.15 0.09 0.21 0.13 0.01 0.31 0.30 31 1 0.04 -0.18 -0.14 -0.01 0.36 0.36 -0.16 0.07 -0.12 32 1 -0.13 0.09 -0.02 -0.02 -0.02 -0.02 0.03 -0.07 0.04 33 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 35 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 36 1 -0.08 -0.17 -0.08 0.09 0.19 0.08 0.08 0.18 0.10 37 8 0.00 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 -0.02 38 1 0.06 -0.07 -0.13 0.00 0.00 0.02 -0.20 0.23 0.39 39 6 0.01 0.00 0.02 -0.01 -0.04 -0.11 -0.01 0.05 0.10 40 8 0.00 -0.01 -0.01 -0.02 0.03 0.06 0.02 -0.03 -0.06 41 8 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 42 6 0.00 0.01 0.00 -0.01 -0.02 -0.02 0.01 0.02 0.02 43 1 0.00 -0.01 -0.01 -0.01 0.04 0.07 0.01 -0.04 -0.07 44 1 0.00 -0.01 -0.01 -0.01 0.06 0.07 0.01 -0.06 -0.07 45 1 0.00 -0.01 0.00 0.02 0.02 0.00 -0.02 -0.03 -0.01 46 6 -0.01 -0.01 -0.02 0.00 0.00 -0.02 0.01 0.02 -0.01 47 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.02 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.01 49 6 0.01 0.04 -0.03 0.01 0.03 -0.02 0.00 0.02 -0.02 50 6 -0.01 -0.07 0.02 -0.01 -0.04 0.02 -0.02 -0.03 0.02 51 1 0.05 0.17 -0.01 0.02 0.14 -0.03 -0.05 -0.01 -0.06 52 1 0.39 -0.06 -0.15 0.20 -0.04 -0.09 0.16 -0.04 -0.09 53 1 0.15 -0.10 0.01 0.09 -0.06 0.01 0.09 -0.06 -0.01 54 1 0.02 0.37 0.04 0.09 0.22 0.01 0.13 0.11 -0.01 55 1 0.04 -0.04 -0.01 0.02 -0.02 -0.01 0.01 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 -0.02 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 59 1 -0.07 -0.08 0.42 -0.04 -0.04 0.22 -0.03 -0.03 0.18 60 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 61 1 -0.13 -0.17 0.30 -0.07 -0.09 0.15 -0.06 -0.07 0.13 62 6 0.01 0.01 0.00 0.01 -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 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 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 0.01 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 -0.01 0.00 74 1 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.01 0.02 75 1 0.01 0.03 0.00 0.01 0.01 -0.01 0.02 0.02 -0.02 76 1 0.02 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 0.04 0.03 78 1 0.01 0.01 -0.02 0.01 0.00 -0.01 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 0.01 0.01 -0.01 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 0.00 0.00 0.00 83 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -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 0.02 -0.01 -0.02 0.01 0.00 -0.01 0.01 -0.01 -0.02 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.02 0.00 -0.04 0.01 0.00 -0.02 0.01 0.00 -0.02 169 170 171 A A A Frequencies -- 1297.5191 1305.5880 1310.9351 Red. masses -- 1.2978 1.7853 2.2010 Frc consts -- 1.2874 1.7930 2.2286 IR Inten -- 10.0322 32.5511 334.7305 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.09 -0.07 7 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.06 0.00 0.06 8 1 0.00 0.00 0.01 0.01 0.00 0.01 0.06 0.05 0.19 9 1 0.00 0.00 0.00 0.03 0.00 0.00 0.05 0.04 0.08 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 -0.01 0.00 0.00 -0.02 0.00 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 13 1 0.00 0.00 0.00 0.00 0.01 0.00 0.04 0.16 -0.09 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 0.02 0.00 -0.03 0.15 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.11 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 -0.06 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.08 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.02 22 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.12 0.13 -0.08 23 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 0.00 24 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 25 6 0.00 0.00 0.00 -0.02 0.01 0.01 -0.04 -0.01 0.03 26 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.04 -0.01 0.06 27 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.08 -0.10 28 1 0.00 0.01 0.00 -0.02 -0.07 -0.04 -0.04 -0.12 -0.09 29 1 0.01 0.00 -0.01 0.02 -0.06 -0.10 0.30 0.12 -0.26 30 1 0.00 -0.02 -0.02 0.01 0.04 0.04 0.05 0.07 0.03 31 1 0.01 -0.01 0.00 -0.01 0.08 0.08 0.03 0.41 0.44 32 1 0.01 0.00 0.00 -0.01 -0.02 -0.02 -0.05 -0.04 -0.10 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 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 35 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 36 1 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.02 0.05 0.02 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 38 1 0.01 -0.01 -0.02 -0.02 0.01 0.03 0.07 -0.10 -0.13 39 6 0.00 0.00 -0.01 0.00 0.03 0.05 -0.02 0.09 0.15 40 8 0.00 0.00 0.00 0.01 -0.01 -0.03 0.03 -0.04 -0.08 41 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.01 42 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.03 0.03 43 1 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.06 -0.11 44 1 0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 -0.09 -0.10 45 1 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.05 -0.06 -0.02 46 6 0.00 0.00 0.00 -0.06 -0.05 -0.03 0.01 0.01 0.01 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 0.00 0.00 0.01 -0.03 0.03 -0.01 0.01 0.00 50 6 0.00 0.00 0.00 0.00 0.02 0.03 0.00 0.00 -0.01 51 1 0.00 -0.06 0.01 0.28 0.75 0.10 -0.06 -0.18 -0.01 52 1 -0.02 0.01 0.01 -0.16 0.05 0.15 0.02 -0.01 -0.02 53 1 -0.01 0.01 0.00 -0.10 0.13 -0.03 0.01 -0.05 0.03 54 1 0.00 -0.03 -0.01 -0.04 0.22 0.05 -0.01 -0.05 -0.01 55 1 0.00 0.01 0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 56 8 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 57 8 0.00 0.01 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 -0.03 0.02 0.02 -0.11 0.00 0.00 0.01 60 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 61 1 0.01 0.01 -0.03 0.03 0.04 -0.07 -0.01 -0.01 0.01 62 6 0.00 0.01 0.01 0.05 -0.14 -0.11 -0.01 0.03 0.03 63 8 0.00 -0.01 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.02 64 8 0.00 0.00 0.00 -0.01 0.03 -0.01 0.00 -0.01 0.00 65 6 0.00 0.00 0.00 0.00 -0.04 -0.01 0.00 0.01 0.00 66 1 0.00 -0.01 -0.01 -0.02 0.11 0.08 0.00 -0.03 -0.02 67 1 0.00 -0.01 -0.01 0.00 0.12 0.06 0.00 -0.03 -0.01 68 1 0.00 -0.01 0.00 -0.01 0.06 -0.03 0.00 -0.02 0.01 69 6 0.01 0.02 -0.04 0.01 -0.01 -0.02 -0.01 0.01 0.01 70 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 6 -0.02 -0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 72 6 -0.04 -0.01 0.05 0.00 -0.02 0.01 0.00 0.01 0.00 73 6 0.05 -0.08 -0.05 0.00 0.01 0.00 0.00 -0.01 -0.01 74 1 -0.14 0.21 0.20 -0.05 0.08 0.09 0.04 -0.05 -0.06 75 1 0.29 0.38 -0.20 0.03 0.05 -0.01 0.00 -0.01 -0.01 76 1 0.07 0.10 -0.08 0.02 0.08 -0.01 -0.01 -0.04 0.00 77 1 -0.22 0.48 0.37 -0.04 0.04 0.02 0.01 0.01 0.01 78 1 0.13 0.02 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 79 8 0.00 -0.01 0.01 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 0.05 0.05 -0.07 -0.01 -0.01 0.01 0.00 0.00 -0.01 82 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.14 -0.16 -0.05 0.01 0.01 0.01 -0.01 -0.01 0.00 84 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.14 -0.08 -0.17 -0.02 -0.01 0.03 0.01 0.00 -0.02 86 6 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.01 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 0.03 0.01 -0.07 0.01 0.00 -0.03 -0.01 0.00 0.02 172 173 174 A A A Frequencies -- 1311.2703 1313.1977 1325.7114 Red. masses -- 2.4651 1.6029 1.4279 Frc consts -- 2.4973 1.6286 1.4786 IR Inten -- 121.3079 16.8255 27.4334 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.07 0.00 0.00 0.00 -0.05 -0.01 -0.03 2 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.01 -0.01 0.03 3 6 0.03 -0.10 0.01 0.00 0.00 0.00 -0.06 0.04 -0.03 4 6 -0.03 0.03 0.06 0.00 0.00 0.00 0.03 -0.02 0.00 5 6 -0.01 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 -0.02 6 1 0.15 0.20 -0.15 0.00 0.00 0.00 0.22 0.01 0.11 7 1 -0.09 -0.02 0.08 0.00 0.00 0.00 0.14 0.35 0.14 8 1 0.06 0.05 0.22 0.00 0.00 0.00 0.09 0.08 0.30 9 1 -0.19 0.08 0.19 0.01 0.00 0.00 0.34 -0.12 -0.23 10 8 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.02 0.00 11 8 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 8 -0.01 0.01 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 13 1 0.08 0.34 -0.19 0.00 0.00 0.00 -0.03 -0.13 0.07 14 8 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 15 1 -0.05 0.26 0.05 0.00 0.00 0.00 0.02 -0.10 -0.02 16 6 0.05 0.02 0.20 0.00 0.00 0.00 0.01 0.00 0.03 17 8 -0.07 0.02 -0.11 0.00 0.00 0.00 -0.01 0.00 -0.01 18 8 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.04 -0.03 0.06 0.00 0.00 0.00 0.01 0.00 0.00 20 1 -0.06 0.07 -0.16 0.00 0.00 0.00 -0.01 0.01 -0.02 21 1 0.02 -0.09 0.03 0.00 0.00 0.00 -0.01 0.01 0.01 22 1 -0.18 0.22 -0.15 0.00 0.00 0.00 -0.02 0.03 -0.02 23 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.03 0.00 0.00 0.00 -0.01 0.01 0.03 25 6 0.02 0.01 -0.03 0.00 0.00 0.00 -0.01 -0.02 -0.09 26 6 0.02 0.00 -0.04 0.00 0.00 0.01 0.00 0.07 0.03 27 6 -0.01 0.05 0.05 0.00 -0.01 -0.01 -0.02 -0.03 -0.01 28 1 0.03 0.10 0.07 0.00 0.00 0.00 -0.01 -0.01 0.02 29 1 -0.21 -0.05 0.20 0.03 0.02 -0.01 -0.16 0.11 0.24 30 1 -0.07 0.04 0.08 0.00 0.00 -0.01 -0.20 -0.26 -0.01 31 1 0.00 -0.21 -0.23 0.00 0.03 0.03 0.20 -0.07 0.13 32 1 0.04 0.01 0.06 -0.01 0.00 -0.01 0.11 -0.01 0.08 33 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 36 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.09 0.18 0.09 37 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 38 1 -0.07 0.07 0.14 0.01 -0.01 -0.02 0.06 -0.07 -0.11 39 6 0.01 -0.05 -0.09 0.00 0.01 0.01 0.00 0.00 0.00 40 8 -0.02 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 0.03 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 44 1 -0.01 0.05 0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 45 1 0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 0.04 0.00 47 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 50 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 51 1 0.01 0.08 -0.01 -0.06 -0.11 -0.03 -0.09 0.00 -0.08 52 1 0.00 0.00 0.00 0.01 -0.02 -0.07 0.04 -0.02 -0.06 53 1 0.01 0.01 -0.02 0.01 -0.04 0.02 0.06 -0.03 -0.02 54 1 0.04 0.03 0.00 0.00 -0.04 -0.01 0.16 -0.05 -0.04 55 1 0.00 0.00 0.00 0.02 0.03 0.02 0.00 0.04 0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 57 8 0.00 0.00 0.00 0.00 -0.01 -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 0.02 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 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.03 62 6 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 -0.05 -0.03 63 8 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.02 0.02 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 66 1 0.00 0.02 0.01 0.00 -0.01 -0.01 -0.01 0.03 0.02 67 1 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 0.03 0.01 68 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.01 69 6 0.00 -0.01 -0.01 0.07 -0.11 -0.12 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 -0.01 0.00 0.00 0.00 73 6 0.00 0.00 0.00 -0.02 0.06 0.09 0.00 0.00 0.00 74 1 -0.02 0.03 0.03 -0.32 0.51 0.59 0.00 -0.01 -0.01 75 1 0.00 0.00 0.01 -0.09 -0.02 0.15 0.00 0.01 0.00 76 1 0.00 0.02 0.00 -0.02 0.20 0.03 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.01 -0.13 -0.07 -0.01 0.01 0.00 78 1 0.00 0.00 0.00 -0.05 0.04 0.03 0.00 0.00 0.00 79 8 0.00 0.00 0.00 -0.01 0.01 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 0.01 0.01 0.00 0.07 0.08 0.02 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 0.06 0.12 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 0.00 0.01 0.03 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 89 1 0.01 0.00 -0.01 0.12 0.00 -0.23 0.00 0.00 0.00 175 176 177 A A A Frequencies -- 1330.5223 1335.1359 1337.3637 Red. masses -- 1.6251 1.8583 1.3104 Frc consts -- 1.6950 1.9517 1.3809 IR Inten -- 32.6003 148.5898 33.8334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 -0.02 0.00 0.01 0.00 0.00 0.00 2 6 0.02 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 3 6 -0.10 0.05 -0.04 0.04 -0.02 0.01 0.00 0.00 0.00 4 6 0.03 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.34 0.01 0.18 -0.14 0.01 -0.08 -0.01 0.00 -0.01 7 1 0.19 0.39 0.13 -0.08 -0.09 0.00 -0.01 0.00 0.00 8 1 0.04 0.04 0.17 0.01 0.01 0.03 0.00 0.00 0.01 9 1 0.23 -0.09 -0.17 -0.02 0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 8 -0.02 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 12 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 -0.18 0.10 0.01 0.08 -0.04 0.00 0.01 -0.01 14 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 -0.12 -0.02 -0.01 0.05 0.01 0.00 0.01 0.00 16 6 0.01 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 17 8 -0.01 0.00 -0.02 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 0.00 0.00 0.00 19 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.02 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.04 0.05 -0.03 0.02 -0.02 0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 24 6 0.00 -0.01 -0.02 0.00 0.00 0.03 0.00 0.00 0.00 25 6 0.01 0.02 0.06 -0.01 -0.02 -0.08 0.00 0.00 -0.01 26 6 0.00 -0.08 -0.03 0.01 0.06 0.03 0.00 0.01 0.00 27 6 0.00 0.05 0.02 -0.01 -0.03 -0.01 0.00 0.00 0.00 28 1 -0.01 -0.04 -0.01 -0.02 0.00 0.02 0.00 0.00 0.00 29 1 0.11 -0.07 -0.15 -0.11 0.20 0.27 -0.01 0.05 0.06 30 1 0.19 0.31 0.07 -0.17 -0.21 0.01 -0.03 -0.03 0.00 31 1 -0.05 -0.01 -0.09 0.09 0.00 0.10 0.01 0.00 0.02 32 1 -0.07 -0.01 -0.06 0.07 0.08 0.13 -0.01 0.02 0.02 33 8 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 -0.01 35 8 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 36 1 -0.07 -0.13 -0.06 0.08 0.16 0.06 0.01 0.03 0.01 37 8 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 38 1 -0.08 0.09 0.16 0.04 -0.04 -0.07 0.01 -0.01 -0.01 39 6 0.00 -0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.01 0.00 -0.01 -0.01 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.01 -0.07 -0.01 -0.02 -0.12 -0.03 0.00 -0.02 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.02 48 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 49 6 0.01 0.00 0.02 0.02 -0.01 0.04 0.00 0.00 0.00 50 6 0.00 0.00 0.00 -0.03 -0.02 0.02 0.00 -0.01 0.00 51 1 0.17 0.07 0.13 0.31 0.24 0.20 0.04 0.01 0.03 52 1 -0.04 0.03 0.09 -0.05 0.05 0.15 -0.05 -0.01 0.04 53 1 -0.08 0.08 0.01 -0.13 0.22 -0.06 -0.05 0.04 0.00 54 1 -0.14 0.14 0.05 -0.01 0.32 0.04 -0.03 0.06 0.01 55 1 0.02 -0.08 -0.03 0.10 -0.15 -0.05 -0.26 -0.19 -0.07 56 8 0.00 0.01 -0.01 0.00 0.02 -0.02 0.00 0.00 -0.01 57 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 58 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 59 1 0.01 0.01 -0.04 0.01 0.01 -0.04 -0.01 -0.01 0.05 60 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 61 1 0.03 0.03 -0.06 0.06 0.08 -0.15 0.01 0.01 -0.02 62 6 0.00 0.09 0.05 0.01 0.14 0.09 0.00 0.04 0.02 63 8 0.00 -0.03 -0.03 0.00 -0.05 -0.05 0.00 -0.01 -0.01 64 8 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 65 6 0.00 0.02 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 66 1 0.02 -0.06 -0.03 0.04 -0.11 -0.05 0.01 -0.03 -0.01 67 1 0.00 -0.06 -0.02 -0.01 -0.10 -0.04 0.00 -0.03 -0.01 68 1 0.02 -0.06 0.02 0.04 -0.11 0.03 0.01 -0.03 0.01 69 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.02 70 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.06 0.02 -0.01 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 72 6 0.00 0.01 0.00 0.00 0.03 -0.01 0.01 -0.10 0.02 73 6 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 0.03 -0.04 74 1 0.00 0.02 0.02 -0.01 0.06 0.05 0.06 -0.12 -0.14 75 1 -0.01 -0.02 0.00 -0.02 -0.08 -0.04 -0.03 0.17 0.20 76 1 -0.01 -0.03 0.01 -0.02 -0.16 0.00 0.03 0.56 0.03 77 1 0.03 -0.02 0.00 0.15 -0.06 0.03 -0.48 0.13 -0.14 78 1 0.00 0.00 0.00 0.02 0.02 -0.04 -0.11 -0.06 0.16 79 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 81 1 0.01 0.01 -0.01 0.03 0.03 -0.04 -0.11 -0.10 0.12 82 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 83 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 85 1 0.01 0.00 -0.01 0.05 -0.02 -0.06 -0.15 0.11 0.20 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 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 178 179 180 A A A Frequencies -- 1340.7565 1348.3123 1354.2751 Red. masses -- 1.6447 1.4494 1.3027 Frc consts -- 1.7419 1.5524 1.4077 IR Inten -- 170.9557 19.7908 52.4522 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.07 0.09 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.32 -0.07 0.24 0.00 0.00 0.00 0.01 0.00 0.01 7 1 0.20 -0.26 -0.29 0.00 0.00 0.00 0.00 -0.03 -0.02 8 1 -0.14 -0.11 -0.40 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 -0.10 0.09 0.41 0.00 0.00 0.00 0.02 0.00 0.01 10 8 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 -0.25 0.15 0.00 0.00 0.00 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 0.03 -0.20 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.01 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.01 -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 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.07 0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 25 6 -0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 26 6 0.00 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 0.01 -0.02 0.03 0.02 -0.03 -0.01 -0.02 0.00 29 1 -0.03 0.06 0.08 0.00 0.04 0.04 0.01 -0.06 -0.05 30 1 -0.10 -0.15 -0.03 -0.02 -0.01 0.01 0.03 0.02 -0.02 31 1 -0.06 0.05 0.02 -0.01 0.01 0.00 0.02 -0.01 0.00 32 1 -0.01 0.05 0.04 0.00 0.02 0.03 0.12 -0.07 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 -0.01 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.03 0.05 0.02 0.01 0.02 0.01 0.00 -0.01 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.03 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 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 0.00 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 -0.01 0.00 -0.06 -0.08 -0.03 0.01 0.01 0.00 47 6 0.00 0.00 0.00 -0.02 0.01 -0.02 -0.02 -0.01 -0.01 48 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.01 0.00 0.00 49 6 0.00 0.00 0.00 -0.08 0.00 -0.03 -0.01 0.01 0.02 50 6 0.00 0.00 0.00 0.06 0.11 0.03 -0.03 -0.03 -0.01 51 1 0.01 0.02 0.01 0.29 0.17 0.25 -0.02 -0.02 -0.03 52 1 -0.01 0.01 0.02 0.05 -0.09 -0.26 0.06 0.01 -0.01 53 1 -0.02 0.02 0.00 0.49 -0.30 -0.13 0.05 0.11 -0.10 54 1 -0.01 0.02 0.01 -0.11 -0.46 0.03 0.17 0.10 -0.04 55 1 0.00 -0.01 0.00 0.16 0.12 0.03 0.17 0.07 0.03 56 8 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 58 8 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.01 0.01 -0.04 0.01 0.01 -0.03 60 8 0.00 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 0.01 61 1 0.00 0.00 0.00 -0.06 -0.09 0.20 0.05 0.06 -0.10 62 6 0.00 0.00 0.00 0.01 0.03 0.01 0.00 0.00 0.00 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 0.01 -0.02 -0.01 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.05 -0.01 70 6 0.00 0.00 0.00 0.01 0.01 0.00 0.06 0.05 -0.02 71 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.02 72 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 0.01 0.03 73 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 74 1 -0.01 -0.01 0.00 0.08 0.04 -0.03 0.57 0.51 -0.10 75 1 0.00 0.00 0.00 0.00 0.04 0.03 -0.04 0.10 0.13 76 1 0.00 -0.01 0.00 -0.01 0.08 0.02 0.05 -0.01 -0.07 77 1 0.00 0.00 0.00 0.05 0.03 0.03 0.11 0.05 0.05 78 1 0.00 0.00 0.00 -0.03 -0.01 0.04 -0.23 0.01 0.21 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.03 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 81 1 0.00 0.00 0.00 -0.03 -0.02 0.03 -0.14 -0.12 0.14 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 0.00 0.00 0.00 -0.06 -0.07 -0.02 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 85 1 0.00 0.00 0.00 -0.02 0.01 0.03 0.05 -0.02 -0.07 86 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 0.02 87 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 89 1 0.00 0.00 0.00 -0.02 0.00 0.03 -0.02 0.00 0.05 181 182 183 A A A Frequencies -- 1357.4295 1365.4930 1366.7938 Red. masses -- 1.2317 1.2790 1.2720 Frc consts -- 1.3372 1.4050 1.4000 IR Inten -- 43.3073 10.5066 21.3582 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 4 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.03 -0.06 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 6 1 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.08 0.03 -0.02 7 1 0.00 -0.08 -0.05 0.00 0.02 0.01 0.03 0.51 0.25 8 1 -0.01 0.00 -0.02 0.00 0.00 0.01 -0.02 -0.03 -0.03 9 1 0.05 0.00 0.01 -0.01 0.00 0.00 -0.37 0.09 0.16 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.11 0.06 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 15 1 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 0.14 0.04 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 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.05 0.01 0.03 24 6 -0.04 0.03 0.01 0.03 -0.03 -0.02 0.01 0.00 0.00 25 6 0.01 0.00 0.04 -0.01 0.01 -0.02 0.00 -0.01 0.00 26 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.03 0.00 27 6 -0.01 0.01 0.00 -0.01 0.00 0.01 0.06 -0.03 -0.02 28 1 -0.01 -0.03 -0.01 -0.12 -0.06 0.10 0.31 0.18 -0.27 29 1 0.02 -0.16 -0.14 0.02 0.13 0.07 -0.01 0.00 0.02 30 1 0.08 0.06 -0.05 -0.06 -0.02 0.07 -0.02 -0.11 -0.08 31 1 0.04 -0.02 0.01 0.03 0.00 0.03 -0.36 0.16 -0.15 32 1 0.37 -0.21 0.01 -0.31 0.20 0.00 0.05 0.06 0.06 33 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.02 0.01 34 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 -0.03 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 0.02 -0.01 -0.04 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 42 6 0.00 0.00 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 0.01 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 0.00 47 6 -0.01 0.01 -0.01 -0.05 -0.04 -0.04 -0.01 0.00 0.00 48 6 0.02 0.00 0.02 0.00 0.03 -0.02 0.00 0.00 0.00 49 6 -0.06 0.01 0.04 -0.03 -0.01 0.05 -0.01 0.00 0.01 50 6 -0.06 -0.03 -0.01 0.03 -0.05 -0.02 -0.01 -0.01 0.00 51 1 0.04 0.05 0.00 -0.07 -0.14 -0.02 -0.01 0.00 -0.02 52 1 0.03 -0.10 -0.26 0.06 0.02 -0.07 0.01 0.00 -0.02 53 1 0.27 0.20 -0.32 0.16 0.21 -0.25 0.03 0.06 -0.07 54 1 0.46 0.08 -0.11 -0.33 0.29 0.09 0.06 0.04 -0.01 55 1 0.03 0.05 0.00 0.36 0.31 0.12 0.04 0.02 0.01 56 8 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 57 8 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 58 8 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 59 1 0.00 0.00 -0.01 0.03 0.02 -0.14 0.00 0.00 -0.02 60 8 0.01 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 61 1 0.13 0.15 -0.23 0.06 0.06 -0.08 0.02 0.03 -0.05 62 6 0.00 0.01 0.01 0.00 -0.01 -0.01 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 0.00 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 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 69 6 0.03 0.02 0.00 0.02 0.01 0.01 0.00 0.00 0.00 70 6 -0.01 -0.01 0.01 0.03 0.01 0.00 0.00 0.00 0.00 71 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.01 -0.02 -0.01 0.01 -0.03 0.01 0.00 0.00 0.00 73 6 0.00 0.00 0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 74 1 -0.20 -0.20 0.03 -0.13 -0.18 -0.01 -0.01 -0.02 0.00 75 1 0.01 -0.02 -0.02 0.00 0.07 0.05 0.00 0.01 0.01 76 1 -0.03 0.08 0.05 -0.03 0.18 0.06 0.00 0.02 0.01 77 1 -0.01 0.00 0.01 0.13 0.06 0.10 0.01 0.01 0.01 78 1 0.07 -0.01 -0.05 -0.02 -0.01 0.04 0.00 0.00 0.01 79 8 -0.01 0.01 -0.01 -0.01 0.01 -0.01 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 -0.04 -0.04 0.04 -0.01 0.00 0.01 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.03 0.03 0.04 -0.05 0.03 0.07 0.00 0.00 0.01 86 6 0.01 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 -0.02 0.00 0.04 0.00 0.00 0.00 184 185 186 A A A Frequencies -- 1368.0894 1375.6808 1376.2438 Red. masses -- 1.2599 1.3146 1.4618 Frc consts -- 1.3894 1.4658 1.6313 IR Inten -- 17.0640 1.0669 35.1382 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 0.00 0.02 0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.03 -0.04 -0.03 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.04 0.05 0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.11 0.01 0.00 0.01 0.00 0.00 7 1 0.00 -0.05 -0.03 -0.03 -0.38 -0.18 0.00 -0.02 -0.01 8 1 0.00 0.00 0.00 0.03 0.04 0.07 0.00 0.00 0.00 9 1 0.03 -0.01 -0.02 0.19 -0.10 -0.32 0.01 -0.01 -0.02 10 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 -0.02 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 0.00 13 1 0.00 0.01 -0.01 0.03 0.14 -0.07 0.00 0.01 -0.01 14 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.02 -0.13 -0.03 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 0.00 0.01 -0.07 0.02 0.06 0.00 0.00 0.00 24 6 -0.02 0.02 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.03 0.00 -0.04 0.00 0.00 0.00 28 1 0.08 0.04 -0.06 0.48 0.16 -0.47 0.03 0.01 -0.03 29 1 -0.02 -0.08 -0.04 0.04 0.07 0.01 0.00 0.01 0.00 30 1 0.04 0.02 -0.04 -0.01 0.00 0.03 0.00 0.00 0.00 31 1 0.00 -0.01 -0.02 -0.13 0.07 -0.08 -0.01 0.00 -0.01 32 1 0.19 -0.12 0.00 -0.01 0.17 0.12 -0.01 0.02 0.01 33 8 0.00 -0.01 0.00 0.01 -0.03 0.02 0.00 0.00 0.00 34 8 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 -0.01 -0.02 -0.02 0.02 0.05 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 -0.02 -0.02 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 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 46 6 0.01 -0.02 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 47 6 -0.05 -0.05 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 48 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.02 0.00 0.01 49 6 0.06 0.02 -0.04 -0.01 0.00 0.01 -0.01 -0.01 0.00 50 6 -0.03 0.02 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 51 1 0.00 0.07 -0.04 -0.03 -0.02 -0.02 0.06 -0.02 0.07 52 1 0.15 0.16 0.33 -0.01 0.00 -0.01 -0.07 -0.05 -0.10 53 1 -0.20 -0.17 0.28 0.02 0.05 -0.05 -0.01 0.02 -0.02 54 1 0.23 -0.12 -0.05 -0.05 0.06 0.01 -0.02 0.00 0.01 55 1 0.53 0.07 0.06 -0.01 0.02 0.01 -0.21 0.02 0.00 56 8 -0.01 0.02 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.01 0.01 -0.06 0.00 0.00 -0.02 -0.01 -0.01 0.04 60 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.07 -0.06 0.07 0.01 0.01 -0.02 0.00 0.00 0.00 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 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.03 0.01 0.01 0.00 0.00 0.00 0.04 0.02 0.01 70 6 0.04 0.01 0.00 -0.01 0.00 0.00 0.13 0.04 -0.03 71 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.02 72 6 0.00 -0.03 0.01 0.00 0.00 0.00 -0.06 0.07 0.01 73 6 -0.03 0.00 -0.02 0.00 0.00 0.00 0.02 -0.04 0.01 74 1 -0.18 -0.23 0.00 0.03 0.02 -0.01 -0.34 -0.27 0.10 75 1 -0.02 0.08 0.09 0.01 0.00 -0.02 -0.16 0.00 0.24 76 1 -0.02 0.18 0.05 0.00 0.01 0.01 0.07 -0.30 -0.15 77 1 0.18 0.07 0.13 -0.01 0.00 -0.01 -0.01 0.04 0.07 78 1 -0.05 0.00 0.07 0.02 -0.01 -0.02 -0.31 0.14 0.25 79 8 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 80 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 81 1 -0.07 -0.06 0.07 0.02 0.01 -0.01 -0.22 -0.18 0.21 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 83 1 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.12 -0.12 -0.04 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 85 1 -0.04 0.03 0.05 -0.01 0.00 0.01 0.19 -0.09 -0.25 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.03 87 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 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 0.00 0.02 -0.01 0.00 0.01 0.09 -0.01 -0.16 187 188 189 A A A Frequencies -- 1388.3557 1393.0962 1398.8937 Red. masses -- 1.3829 1.3201 1.3638 Frc consts -- 1.5705 1.5094 1.5724 IR Inten -- 19.7073 15.7696 33.0614 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 -0.03 0.01 0.02 2 6 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.06 0.00 -0.07 3 6 0.03 0.02 0.01 0.01 0.01 0.00 0.04 0.04 0.01 4 6 -0.02 -0.02 -0.01 -0.01 0.00 0.00 -0.03 -0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 6 1 -0.07 -0.02 -0.01 -0.02 -0.01 0.00 -0.04 -0.08 0.07 7 1 0.02 0.11 0.04 0.01 0.02 0.01 0.03 0.06 0.01 8 1 -0.02 -0.02 -0.06 0.00 0.00 -0.01 0.02 0.01 0.05 9 1 0.05 0.02 0.11 0.03 0.01 0.04 0.26 0.08 0.44 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 11 8 0.01 0.01 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 -0.01 13 1 -0.01 -0.04 0.02 0.00 -0.01 0.01 -0.02 -0.06 0.03 14 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 15 1 -0.01 0.07 0.02 0.00 0.02 0.00 -0.01 0.07 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 23 6 0.03 0.06 0.03 0.00 0.00 0.01 -0.04 -0.04 0.02 24 6 0.02 -0.05 -0.07 0.00 0.00 0.00 0.00 0.02 0.02 25 6 -0.04 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 26 6 0.07 -0.03 -0.01 0.01 0.00 0.00 -0.01 -0.02 0.01 27 6 -0.05 0.00 -0.02 -0.01 0.00 0.00 -0.04 0.03 -0.02 28 1 -0.05 -0.29 -0.17 0.04 -0.01 -0.06 0.28 0.15 -0.22 29 1 0.26 0.23 -0.12 0.02 0.00 -0.04 -0.02 -0.03 0.01 30 1 -0.15 0.00 0.25 -0.02 -0.01 0.03 0.08 0.09 0.00 31 1 0.20 -0.06 0.11 0.06 -0.03 0.01 0.35 -0.16 0.07 32 1 0.13 0.45 0.40 0.05 0.02 0.04 0.02 -0.12 -0.08 33 8 -0.02 -0.02 0.02 0.00 0.00 0.00 0.01 0.00 0.00 34 8 0.00 0.01 0.02 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 -0.03 -0.05 -0.04 0.02 0.03 0.01 0.01 0.02 0.01 37 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.09 0.08 0.18 -0.02 0.02 0.03 -0.02 0.03 0.03 39 6 0.01 -0.04 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 40 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 -0.01 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 0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 44 1 0.00 0.03 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 45 1 0.03 0.03 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 46 6 0.01 -0.01 0.00 -0.06 0.07 -0.05 0.00 -0.02 -0.01 47 6 0.00 0.01 0.01 -0.01 -0.03 -0.03 0.00 -0.03 -0.02 48 6 -0.01 -0.01 -0.01 0.04 0.04 0.06 -0.01 0.00 -0.02 49 6 0.00 0.01 -0.01 0.03 -0.02 -0.03 0.00 0.01 0.01 50 6 -0.03 0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.01 0.00 51 1 -0.05 0.06 -0.07 0.43 -0.36 0.53 -0.05 0.05 -0.07 52 1 0.04 0.02 0.06 -0.11 -0.10 -0.30 0.05 0.06 0.11 53 1 0.01 -0.05 0.04 -0.36 0.02 0.19 0.04 -0.02 0.00 54 1 0.23 -0.13 -0.07 0.09 0.09 0.01 -0.14 0.07 0.04 55 1 -0.01 -0.05 -0.02 0.08 0.13 0.04 -0.12 0.32 0.11 56 8 0.00 0.00 0.00 0.02 -0.01 -0.02 0.00 -0.01 0.02 57 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 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 0.00 -0.02 -0.02 0.13 0.00 0.00 -0.02 60 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 61 1 0.02 0.03 -0.04 -0.02 -0.01 -0.02 -0.01 0.00 0.00 62 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.01 0.01 63 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 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 0.00 -0.01 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 -0.02 0.02 0.01 0.01 -0.01 -0.01 67 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.01 -0.01 68 1 0.00 0.00 0.00 -0.02 0.04 -0.01 0.01 -0.01 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 70 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 71 6 0.00 0.00 0.00 0.01 0.01 0.00 0.03 0.03 -0.01 72 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 73 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 74 1 -0.01 0.00 0.01 0.03 0.01 -0.02 0.00 0.03 0.01 75 1 0.00 -0.01 0.00 -0.01 -0.04 0.00 -0.10 -0.21 0.05 76 1 0.00 -0.01 -0.01 0.01 0.06 0.00 0.06 0.02 -0.11 77 1 0.00 0.00 0.00 -0.01 0.02 0.01 -0.18 0.03 -0.05 78 1 0.00 0.00 0.00 0.05 -0.06 -0.01 0.06 -0.12 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 0.02 0.01 -0.01 0.03 0.02 -0.02 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 0.02 0.02 0.01 0.02 0.02 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 85 1 0.00 0.00 -0.01 -0.01 0.02 0.02 0.06 -0.03 -0.08 86 6 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 0.02 -0.01 0.00 0.02 190 191 192 A A A Frequencies -- 1399.3270 1403.6958 1404.1970 Red. masses -- 1.3387 1.4242 1.5758 Frc consts -- 1.5444 1.6534 1.8307 IR Inten -- 19.6454 173.1264 43.7884 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.03 0.00 -0.01 -0.13 0.02 0.03 2 6 0.04 0.00 0.04 0.00 0.00 0.02 0.02 -0.01 -0.07 3 6 -0.02 -0.03 -0.01 0.01 -0.01 0.00 -0.05 0.01 0.00 4 6 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.08 0.04 0.01 5 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.02 -0.02 -0.04 6 1 0.02 0.05 -0.04 -0.04 0.02 -0.04 0.20 -0.07 0.16 7 1 -0.02 -0.03 0.00 0.02 0.04 0.00 -0.12 -0.21 0.01 8 1 -0.02 -0.01 -0.03 -0.03 -0.03 -0.10 0.14 0.13 0.42 9 1 -0.16 -0.05 -0.28 0.01 -0.04 -0.14 -0.14 0.15 0.50 10 8 -0.01 0.01 0.00 -0.01 0.01 0.00 0.05 -0.03 -0.02 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.04 -0.02 0.00 0.00 0.00 -0.01 0.02 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 15 1 0.01 -0.04 -0.01 -0.01 0.05 0.01 0.04 -0.25 -0.05 16 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 17 8 0.00 0.00 0.00 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 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.03 -0.02 0.01 23 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.02 0.03 -0.01 24 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.02 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 26 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 27 6 0.02 -0.02 0.01 -0.01 0.00 0.00 0.04 -0.02 0.01 28 1 -0.18 -0.10 0.13 0.01 0.01 0.00 -0.14 -0.09 0.09 29 1 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 0.01 0.05 30 1 -0.04 -0.05 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.05 31 1 -0.21 0.11 -0.04 0.04 -0.02 0.01 -0.26 0.13 -0.07 32 1 0.06 0.05 0.08 0.09 -0.02 0.03 0.06 0.13 0.14 33 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 34 8 0.00 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 0.01 0.00 36 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.07 -0.04 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 -0.03 0.00 -0.01 0.00 0.01 0.02 -0.02 39 6 0.00 -0.01 0.00 0.00 0.00 0.00 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 0.00 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 0.01 44 1 0.00 0.01 0.00 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 0.01 0.01 46 6 -0.01 -0.02 -0.02 0.00 -0.03 -0.02 0.00 0.00 -0.01 47 6 0.00 -0.05 -0.03 -0.01 -0.05 -0.04 0.00 -0.01 -0.01 48 6 -0.01 0.00 -0.03 0.02 0.01 0.00 0.01 0.00 0.00 49 6 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 50 6 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 51 1 0.02 0.05 -0.01 -0.03 0.09 -0.07 0.01 0.02 0.00 52 1 0.09 0.08 0.16 0.01 0.02 0.01 0.00 0.00 0.00 53 1 0.00 -0.04 0.04 -0.10 -0.05 0.11 -0.04 -0.01 0.04 54 1 0.09 -0.02 -0.02 -0.03 0.02 0.01 0.07 -0.03 -0.02 55 1 -0.13 0.43 0.16 -0.13 0.46 0.15 -0.03 0.11 0.04 56 8 0.01 -0.01 0.03 0.01 0.00 0.04 0.00 0.00 0.01 57 8 0.01 0.00 0.01 0.00 0.00 0.01 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 0.00 0.00 0.00 -0.01 -0.01 0.06 0.00 0.00 0.02 60 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 61 1 0.01 0.01 -0.03 0.02 0.03 -0.08 0.01 0.01 -0.03 62 6 0.00 0.01 0.01 0.01 0.02 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 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 67 1 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 68 1 0.00 -0.01 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 69 6 -0.01 0.00 -0.01 -0.03 0.02 0.03 -0.01 0.01 0.01 70 6 -0.02 0.00 0.00 0.00 -0.04 -0.01 0.00 -0.01 0.00 71 6 0.05 0.05 -0.02 -0.03 -0.02 0.01 -0.01 0.00 0.00 72 6 -0.07 0.00 0.02 0.04 0.00 -0.03 0.01 0.00 -0.01 73 6 0.04 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 74 1 -0.01 0.04 0.02 0.15 0.04 -0.08 0.04 0.01 -0.02 75 1 -0.18 -0.37 0.09 0.09 0.18 -0.07 0.02 0.04 -0.02 76 1 0.12 0.04 -0.20 -0.12 -0.03 0.16 -0.02 -0.01 0.03 77 1 -0.27 0.07 -0.06 -0.10 -0.06 -0.11 -0.03 -0.01 -0.03 78 1 0.12 -0.23 0.02 -0.17 0.45 -0.13 -0.04 0.11 -0.03 79 8 0.00 0.00 -0.01 0.02 -0.02 0.02 0.01 0.00 0.00 80 8 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 81 1 0.05 0.03 -0.03 0.03 0.05 -0.06 0.01 0.01 -0.02 82 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.03 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 84 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.11 -0.05 -0.14 -0.05 0.03 0.07 -0.01 0.01 0.02 86 6 -0.01 0.00 0.01 0.04 -0.02 -0.08 0.01 0.00 -0.02 87 8 0.00 0.00 -0.01 -0.02 0.02 0.06 -0.01 0.00 0.01 88 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 89 1 -0.03 0.01 0.05 0.23 -0.03 -0.38 0.06 -0.01 -0.09 193 194 195 A A A Frequencies -- 1408.3998 1411.0935 1415.7025 Red. masses -- 1.4492 1.7779 1.3699 Frc consts -- 1.6936 2.0858 1.6176 IR Inten -- 156.5682 17.4429 4.3389 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.00 0.05 0.02 0.01 0.01 0.00 0.01 7 1 0.00 0.01 0.00 -0.04 -0.04 0.02 -0.02 -0.01 0.02 8 1 0.00 0.00 0.00 0.02 0.02 0.07 0.01 0.01 0.02 9 1 0.02 0.00 0.02 -0.12 0.01 -0.02 -0.05 0.01 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.01 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.01 -0.08 -0.02 0.01 -0.03 -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 -0.01 -0.01 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 0.01 0.00 -0.01 0.00 0.00 0.00 23 6 0.00 0.01 0.02 -0.03 -0.13 -0.10 0.00 -0.02 0.00 24 6 0.00 0.00 0.01 0.04 0.00 -0.04 0.01 0.01 0.00 25 6 0.00 0.00 0.00 -0.07 0.00 0.03 -0.03 0.00 0.01 26 6 0.00 0.00 0.00 0.07 0.01 -0.02 0.03 0.00 -0.01 27 6 0.00 0.00 -0.01 -0.01 0.04 0.07 -0.01 0.00 0.01 28 1 -0.01 -0.06 -0.04 0.16 0.55 0.24 0.02 0.06 0.02 29 1 -0.02 -0.03 -0.01 0.22 0.14 -0.19 0.06 0.00 -0.12 30 1 0.00 0.01 0.01 -0.19 -0.19 0.11 -0.08 -0.08 0.05 31 1 0.01 0.01 0.02 0.07 -0.23 -0.18 0.02 -0.05 -0.04 32 1 -0.09 -0.03 -0.07 -0.10 0.15 0.02 -0.08 -0.05 -0.09 33 8 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 34 8 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 36 1 0.01 0.02 0.01 0.04 0.08 0.03 0.05 0.09 0.05 37 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 38 1 0.00 0.00 -0.01 -0.08 0.08 0.15 -0.03 0.03 0.06 39 6 0.00 -0.01 -0.01 -0.03 0.08 0.07 0.00 0.01 0.00 40 8 0.00 0.00 0.00 0.01 -0.01 -0.02 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 0.01 0.01 0.00 0.00 0.00 43 1 0.00 0.01 0.01 -0.03 -0.05 -0.10 0.00 -0.01 -0.01 44 1 0.00 0.01 0.01 0.01 -0.08 -0.08 0.00 -0.01 -0.01 45 1 0.01 0.01 0.01 -0.08 -0.09 -0.06 -0.01 -0.01 -0.01 46 6 -0.01 0.05 0.00 0.01 -0.01 0.00 -0.03 0.05 -0.04 47 6 -0.01 0.02 0.04 -0.01 0.01 0.00 0.03 -0.03 0.03 48 6 -0.02 -0.02 -0.04 0.01 0.00 0.02 -0.04 -0.02 -0.08 49 6 -0.01 -0.02 0.02 0.00 0.01 0.00 0.00 -0.01 0.02 50 6 -0.01 -0.01 0.00 -0.03 0.01 0.00 -0.02 -0.01 0.00 51 1 0.12 -0.19 0.19 -0.03 0.07 -0.06 0.20 -0.20 0.25 52 1 0.02 0.09 0.24 -0.01 -0.04 -0.09 0.13 0.18 0.45 53 1 0.21 0.06 -0.19 -0.02 -0.01 0.03 0.23 0.03 -0.16 54 1 0.08 0.02 -0.02 0.16 -0.07 -0.05 0.18 0.04 -0.04 55 1 0.26 -0.33 -0.08 0.06 -0.06 -0.03 -0.13 0.12 0.08 56 8 0.00 0.00 -0.04 0.00 0.00 0.00 0.01 -0.01 -0.01 57 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 58 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.01 59 1 0.02 0.02 -0.12 0.00 0.00 0.01 0.01 0.02 -0.09 60 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 61 1 -0.04 -0.06 0.13 0.02 0.04 -0.09 -0.05 -0.06 0.12 62 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 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 0.00 0.00 -0.01 0.01 0.00 67 1 0.00 0.03 0.01 0.00 -0.01 0.00 0.00 0.02 -0.01 68 1 -0.01 0.04 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 69 6 -0.02 0.02 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 70 6 -0.02 -0.04 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 71 6 0.04 0.05 -0.03 0.02 0.02 -0.01 -0.04 -0.04 0.02 72 6 -0.04 -0.02 0.03 -0.02 -0.01 0.01 0.04 0.03 -0.04 73 6 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.02 0.01 0.04 74 1 0.10 0.04 -0.06 0.03 0.00 -0.02 -0.06 0.01 0.05 75 1 -0.16 -0.30 0.07 -0.06 -0.11 0.03 0.14 0.24 -0.09 76 1 0.10 0.10 -0.14 0.04 0.06 -0.05 -0.12 -0.18 0.14 77 1 -0.05 0.08 0.05 0.03 0.04 0.05 -0.24 -0.14 -0.20 78 1 -0.06 0.25 -0.12 0.00 0.03 -0.02 -0.01 -0.01 0.03 79 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 81 1 0.09 0.08 -0.10 0.02 0.02 -0.02 -0.04 -0.04 0.04 82 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 83 1 0.05 0.06 0.02 0.02 0.02 0.00 -0.04 -0.04 -0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.05 -0.02 -0.07 0.02 -0.01 -0.02 -0.03 0.02 0.03 86 6 0.04 -0.02 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.02 87 8 -0.02 0.02 0.06 0.00 0.00 0.01 0.01 -0.01 -0.02 88 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 89 1 0.21 -0.03 -0.35 0.04 0.00 -0.07 -0.07 0.01 0.11 196 197 198 A A A Frequencies -- 1418.7748 1421.6385 1429.4831 Red. masses -- 1.4450 1.4888 1.4031 Frc consts -- 1.7138 1.7729 1.6893 IR Inten -- 10.9337 28.1442 95.6142 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.06 0.02 0.04 0.00 0.00 0.00 2 6 -0.02 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 0.00 4 6 -0.05 0.00 0.03 -0.11 0.02 0.10 0.00 0.00 0.00 5 6 0.01 0.00 -0.01 0.04 -0.02 -0.04 0.00 0.00 0.00 6 1 0.05 0.11 -0.05 0.29 0.51 -0.19 0.01 0.01 0.00 7 1 0.13 0.01 -0.10 0.32 -0.08 -0.29 0.00 0.00 0.00 8 1 0.00 -0.02 -0.06 0.06 0.01 0.02 0.00 0.00 0.00 9 1 0.13 -0.02 -0.03 -0.03 0.01 -0.01 -0.02 0.00 -0.01 10 8 0.00 0.00 0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 11 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 -0.01 0.02 -0.01 -0.04 0.00 0.00 0.00 13 1 -0.01 -0.08 0.04 -0.07 -0.33 0.17 0.00 -0.01 0.00 14 8 0.01 -0.01 -0.01 0.03 -0.01 -0.02 0.00 0.00 0.00 15 1 -0.03 0.16 0.04 -0.05 0.34 0.08 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 -0.01 0.00 -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 0.01 0.01 -0.03 0.02 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 22 1 0.00 -0.01 0.01 0.03 -0.03 0.03 0.00 0.00 0.00 23 6 -0.01 -0.05 -0.06 0.00 0.02 0.01 0.00 0.00 0.00 24 6 -0.01 -0.04 -0.03 0.01 0.01 0.01 -0.01 0.00 0.00 25 6 0.09 -0.01 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 26 6 -0.08 -0.02 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 27 6 0.02 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 28 1 0.02 0.24 0.14 -0.04 -0.06 0.00 0.00 0.00 0.00 29 1 -0.11 0.06 0.31 0.03 -0.02 -0.10 0.00 -0.01 -0.01 30 1 0.18 0.20 -0.11 -0.09 -0.07 0.06 0.00 -0.01 -0.01 31 1 -0.02 0.04 0.01 -0.10 0.02 -0.05 0.00 0.00 0.00 32 1 0.22 0.34 0.39 -0.12 -0.08 -0.12 0.08 -0.01 0.03 33 8 -0.01 -0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 34 8 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 35 8 -0.02 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 36 1 -0.16 -0.32 -0.16 0.05 0.10 0.05 0.00 0.01 0.01 37 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.09 -0.10 -0.17 -0.02 0.02 0.03 -0.01 0.01 0.01 39 6 -0.01 0.04 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 40 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 -0.03 -0.06 0.00 0.01 0.02 0.00 0.00 0.00 44 1 0.00 -0.05 -0.05 0.00 0.01 0.02 0.00 0.00 0.00 45 1 -0.05 -0.05 -0.03 0.02 0.02 0.01 0.00 0.00 0.00 46 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 47 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 50 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 51 1 0.07 -0.08 0.09 -0.01 0.03 -0.02 0.01 -0.01 0.02 52 1 0.02 0.05 0.11 0.00 -0.01 -0.02 0.05 -0.01 -0.04 53 1 0.06 0.01 -0.05 -0.02 0.00 0.01 -0.01 -0.03 0.03 54 1 0.05 0.00 -0.01 0.04 -0.02 -0.01 -0.06 0.03 0.02 55 1 0.01 -0.02 0.00 -0.01 0.02 0.00 -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 0.00 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 -0.02 0.00 0.00 0.01 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 -0.02 -0.03 0.04 0.01 0.01 -0.02 0.00 0.00 -0.01 62 6 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 63 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 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 0.01 0.00 67 1 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 68 1 -0.02 0.03 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.07 -0.03 71 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.08 0.07 72 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 73 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 74 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.02 75 1 0.02 0.03 -0.01 0.00 0.00 0.00 -0.06 -0.39 -0.27 76 1 -0.01 -0.04 0.01 0.00 0.01 0.00 0.05 0.11 -0.05 77 1 -0.04 -0.02 -0.03 0.00 0.00 0.00 -0.07 0.01 -0.01 78 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.29 0.59 -0.11 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 81 1 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.06 0.00 0.01 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 83 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 -0.26 -0.07 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 85 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.05 0.02 0.06 86 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.06 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.04 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 89 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.17 0.01 0.30 199 200 201 A A A Frequencies -- 1431.4450 1434.9943 1440.9531 Red. masses -- 1.3006 1.4407 1.3232 Frc consts -- 1.5701 1.7479 1.6187 IR Inten -- 5.9676 33.3578 84.9258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 -0.01 3 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.04 0.03 -0.05 4 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.05 -0.01 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 6 1 0.06 0.14 -0.05 0.00 0.01 0.00 -0.04 -0.28 0.12 7 1 -0.03 -0.04 0.00 0.00 0.00 0.00 0.13 0.06 -0.07 8 1 0.01 0.01 0.03 0.00 0.00 0.00 0.00 -0.01 -0.04 9 1 -0.21 0.02 -0.04 -0.01 0.00 0.00 0.33 -0.04 0.05 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 8 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 12 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 13 1 -0.01 -0.08 0.04 0.00 0.00 0.00 0.03 0.19 -0.10 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 15 1 0.01 -0.04 -0.01 0.00 0.00 0.00 -0.02 0.13 0.03 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 24 6 -0.07 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 25 6 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 0.02 0.01 26 6 0.03 0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.03 27 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 0.02 28 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.08 0.02 0.10 29 1 0.11 0.00 -0.13 0.01 0.01 0.00 -0.04 -0.12 -0.13 30 1 0.00 -0.08 -0.03 0.00 0.00 0.00 -0.14 -0.05 0.08 31 1 0.09 -0.05 0.03 0.01 0.00 0.00 -0.31 0.09 -0.15 32 1 0.62 -0.12 0.22 0.01 -0.01 0.00 0.09 0.03 0.06 33 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.02 -0.05 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 -0.02 0.00 36 1 0.02 0.06 0.04 0.00 0.00 0.00 0.08 0.16 0.08 37 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 38 1 -0.06 0.06 0.10 0.00 0.00 0.00 0.03 -0.03 -0.04 39 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 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 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.01 47 6 0.01 0.01 0.02 -0.02 0.00 0.00 -0.03 0.01 0.00 48 6 -0.02 -0.01 -0.01 0.00 0.00 0.01 -0.05 0.01 0.02 49 6 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.04 0.00 50 6 0.08 -0.03 0.01 0.00 0.00 0.00 0.02 -0.01 0.01 51 1 -0.01 -0.10 0.04 -0.02 0.01 -0.02 -0.02 0.01 -0.01 52 1 0.07 0.02 0.05 -0.01 -0.01 -0.04 0.17 -0.05 -0.18 53 1 0.09 -0.13 0.07 -0.01 -0.01 0.01 0.00 -0.12 0.14 54 1 -0.47 0.20 0.14 -0.02 0.00 0.00 -0.12 0.06 0.04 55 1 0.01 -0.10 -0.03 0.15 -0.05 -0.01 0.22 -0.13 -0.04 56 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 57 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 59 1 0.01 0.01 -0.05 0.00 0.00 -0.02 0.04 0.03 -0.23 60 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 61 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.05 0.06 -0.12 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 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 67 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 68 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 -0.02 -0.01 0.02 0.00 0.01 -0.01 70 6 -0.01 0.01 0.00 0.02 0.08 -0.02 0.00 0.00 0.00 71 6 0.01 -0.01 -0.01 -0.05 0.04 0.12 0.00 -0.01 -0.01 72 6 0.00 0.01 0.00 0.02 -0.01 -0.02 -0.01 0.02 -0.02 73 6 0.00 0.00 0.00 0.01 0.02 0.02 0.04 0.00 0.01 74 1 0.00 0.00 0.00 0.05 0.01 0.00 -0.02 0.01 0.01 75 1 0.00 0.04 0.04 0.10 -0.29 -0.41 0.00 0.06 0.04 76 1 0.01 -0.02 -0.01 0.02 0.01 -0.02 -0.03 -0.12 0.01 77 1 0.03 0.01 0.02 -0.07 -0.12 -0.13 -0.30 -0.06 -0.17 78 1 0.03 -0.06 0.01 0.21 -0.43 0.09 -0.03 0.00 0.01 79 8 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 81 1 0.01 0.00 0.00 -0.19 -0.15 0.18 0.04 0.03 -0.03 82 8 -0.01 0.00 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 83 1 0.03 0.04 0.01 -0.26 -0.30 -0.08 0.02 0.03 0.01 84 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 85 1 0.00 0.00 -0.01 -0.07 0.03 0.08 0.05 -0.02 -0.06 86 6 0.00 0.00 -0.01 0.03 -0.01 -0.05 0.00 0.00 0.00 87 8 0.00 0.00 0.01 -0.01 0.01 0.04 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 0.02 0.00 -0.03 0.17 -0.01 -0.30 -0.01 0.00 0.01 202 203 204 A A A Frequencies -- 1441.5899 1448.3890 1453.1287 Red. masses -- 1.3046 1.3378 1.3716 Frc consts -- 1.5973 1.6536 1.7064 IR Inten -- 10.9139 26.9495 61.1702 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.02 -0.04 0.00 0.01 -0.01 0.00 0.00 -0.01 4 6 -0.04 -0.01 0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 -0.21 0.10 0.01 -0.07 0.04 0.00 -0.04 0.02 7 1 0.11 0.05 -0.06 0.03 0.01 -0.02 0.03 0.01 -0.02 8 1 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.24 -0.03 0.04 0.01 0.00 0.01 0.00 -0.01 -0.01 10 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.02 0.14 -0.08 0.01 0.05 -0.03 0.01 0.03 -0.02 14 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.10 0.02 0.00 0.03 0.01 0.00 0.03 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 -0.01 0.00 21 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 23 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 24 6 -0.02 0.00 -0.01 -0.03 0.03 0.03 0.00 -0.02 -0.03 25 6 -0.02 0.00 0.01 -0.02 -0.08 0.01 0.00 0.06 0.00 26 6 0.02 0.01 -0.03 0.03 0.01 -0.05 0.00 0.00 0.05 27 6 0.04 -0.01 0.02 0.01 0.01 0.01 0.00 -0.01 -0.01 28 1 -0.06 0.02 0.07 -0.01 -0.02 0.00 -0.03 0.02 0.04 29 1 0.04 -0.02 -0.10 0.30 0.36 0.08 -0.18 -0.29 -0.15 30 1 -0.15 -0.04 0.11 -0.21 0.05 0.24 0.18 -0.12 -0.24 31 1 -0.24 0.05 -0.13 -0.07 -0.02 -0.09 0.02 0.02 0.05 32 1 0.14 -0.02 0.05 0.19 -0.24 -0.08 0.07 0.16 0.15 33 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 34 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 35 8 0.01 -0.01 0.00 -0.01 0.03 -0.01 0.01 -0.03 0.01 36 1 0.04 0.08 0.04 -0.12 -0.24 -0.13 0.11 0.23 0.13 37 8 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 -0.03 38 1 0.02 -0.03 -0.04 0.07 -0.09 -0.12 -0.10 0.13 0.19 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 44 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 45 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 46 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.02 47 6 0.05 -0.01 0.02 -0.04 -0.01 -0.02 -0.04 0.00 -0.01 48 6 0.04 -0.02 -0.03 0.06 0.01 0.00 0.11 -0.01 -0.01 49 6 -0.02 -0.01 0.00 0.02 -0.06 0.00 -0.02 -0.04 0.00 50 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 51 1 0.03 -0.06 0.05 -0.07 0.02 -0.07 -0.08 0.00 -0.08 52 1 -0.12 0.07 0.25 -0.24 -0.01 0.01 -0.33 0.02 0.16 53 1 0.06 0.02 -0.07 -0.07 0.20 -0.17 -0.02 0.13 -0.14 54 1 -0.06 0.02 0.02 -0.06 -0.02 0.00 -0.06 -0.05 -0.01 55 1 -0.34 0.12 0.04 0.24 0.00 0.00 0.27 -0.02 0.00 56 8 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 57 8 0.00 0.01 -0.03 0.00 -0.01 0.02 0.00 -0.01 0.01 58 8 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.03 0.02 -0.02 59 1 -0.04 -0.03 0.23 -0.03 -0.03 0.17 -0.08 -0.07 0.39 60 8 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 61 1 -0.02 -0.02 0.06 -0.11 -0.13 0.27 -0.05 -0.07 0.15 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 0.00 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 0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.01 67 1 0.00 0.00 -0.01 0.00 -0.02 0.02 0.00 -0.01 -0.02 68 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 69 6 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 70 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 71 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.01 -0.03 0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 73 6 -0.06 -0.01 -0.02 0.03 0.00 0.01 0.03 0.00 0.01 74 1 0.03 -0.02 -0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 75 1 0.00 -0.08 -0.05 0.00 0.02 0.01 0.00 0.01 0.00 76 1 0.04 0.17 -0.01 -0.01 -0.07 0.00 -0.04 -0.03 0.02 77 1 0.45 0.08 0.25 -0.21 -0.03 -0.11 -0.18 -0.03 -0.10 78 1 0.05 -0.03 -0.01 -0.03 0.02 0.01 -0.04 0.01 0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.06 -0.04 0.05 0.03 0.02 -0.02 0.03 0.02 -0.02 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.03 -0.04 -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 0.00 0.00 0.00 0.01 85 1 -0.06 0.04 0.08 0.02 -0.02 -0.03 0.04 -0.03 -0.05 86 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 87 8 0.00 0.00 0.00 0.00 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 0.02 0.00 -0.04 -0.02 0.00 0.04 -0.03 0.00 0.05 205 206 207 A A A Frequencies -- 1457.0078 1459.9453 1466.2710 Red. masses -- 1.4200 1.4638 1.3615 Frc consts -- 1.7761 1.8383 1.7247 IR Inten -- 29.3122 27.0025 14.9707 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.03 0.00 0.00 0.00 0.03 -0.01 -0.02 2 6 -0.06 0.02 -0.04 -0.01 0.00 0.00 -0.10 0.02 -0.03 3 6 0.01 -0.02 0.09 0.00 0.00 0.01 0.03 0.00 0.05 4 6 0.06 0.01 -0.05 0.00 0.00 0.00 0.03 0.00 -0.02 5 6 -0.02 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 6 1 -0.11 0.34 -0.19 -0.01 0.03 -0.02 -0.12 0.19 -0.13 7 1 -0.24 -0.05 0.15 -0.02 0.00 0.01 -0.13 -0.02 0.08 8 1 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.03 9 1 0.23 0.00 0.06 0.03 0.00 0.00 0.42 -0.04 0.03 10 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 11 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.01 -0.02 0.01 12 8 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.02 13 1 -0.05 -0.29 0.16 0.00 -0.02 0.01 -0.03 -0.17 0.09 14 8 -0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 0.03 -0.18 -0.04 0.00 -0.01 0.00 0.01 -0.07 -0.02 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 22 1 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 23 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 24 6 0.00 -0.01 -0.02 -0.02 -0.01 -0.02 0.00 0.01 0.01 25 6 -0.01 0.04 0.01 -0.01 0.03 0.01 0.00 -0.04 0.00 26 6 -0.02 -0.01 -0.06 0.00 0.00 0.01 0.04 0.02 0.05 27 6 0.02 0.02 0.01 0.00 0.00 0.00 0.05 -0.03 0.01 28 1 0.00 0.01 -0.01 -0.02 0.01 0.03 -0.07 0.02 0.10 29 1 -0.12 -0.19 -0.10 -0.06 -0.15 -0.12 0.17 0.21 0.06 30 1 -0.24 0.20 0.32 0.02 -0.03 -0.03 0.17 -0.28 -0.32 31 1 -0.11 0.02 -0.09 0.00 0.00 0.00 -0.28 0.10 -0.10 32 1 0.04 0.07 0.06 0.17 0.05 0.12 0.02 -0.08 -0.06 33 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 34 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 35 8 0.01 -0.02 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 36 1 0.09 0.17 0.09 0.06 0.13 0.08 -0.08 -0.15 -0.09 37 8 0.02 0.00 0.03 0.00 0.00 0.00 -0.02 0.00 -0.04 38 1 0.16 -0.20 -0.29 -0.02 0.02 0.03 -0.19 0.22 0.34 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 44 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 45 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 46 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 47 6 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 48 6 0.03 -0.01 0.00 -0.09 0.05 0.02 -0.01 0.00 0.00 49 6 -0.01 0.00 0.00 0.09 -0.10 0.00 0.00 0.00 0.00 50 6 0.01 0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 51 1 -0.02 -0.01 -0.01 -0.04 0.03 -0.06 0.01 0.00 0.01 52 1 -0.06 0.01 0.05 0.06 -0.04 -0.27 0.02 0.00 0.00 53 1 0.00 -0.01 0.00 -0.13 0.31 -0.21 0.01 0.00 0.00 54 1 -0.05 0.00 0.01 0.02 -0.01 -0.03 0.02 0.00 0.00 55 1 0.06 -0.01 0.00 -0.17 0.10 0.02 -0.01 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 58 8 -0.01 0.00 -0.01 0.02 -0.02 0.02 0.00 0.00 0.00 59 1 -0.02 -0.02 0.10 0.07 0.07 -0.39 0.00 0.00 -0.02 60 8 0.00 0.00 0.00 -0.01 0.05 -0.01 0.00 0.00 0.00 61 1 0.01 0.01 -0.01 -0.22 -0.26 0.51 0.00 0.00 0.00 62 6 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 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 -0.01 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 -0.02 0.01 -0.01 0.00 -0.03 -0.02 0.02 -0.01 0.01 67 1 0.00 0.01 -0.01 0.00 -0.03 -0.02 0.00 -0.01 0.02 68 1 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.01 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 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 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 76 1 -0.02 0.00 0.01 -0.02 0.05 0.02 0.02 -0.02 -0.02 77 1 -0.03 -0.01 -0.02 0.08 0.01 0.04 0.00 0.00 0.00 78 1 -0.01 0.00 0.01 0.02 -0.01 -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 0.01 0.00 -0.01 -0.02 -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 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.02 0.01 0.02 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 0.01 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 -0.01 0.00 0.01 0.02 0.00 -0.03 0.00 0.00 0.00 208 209 210 A A A Frequencies -- 1477.8135 1492.2760 1493.1258 Red. masses -- 1.1910 1.2816 1.2414 Frc consts -- 1.5324 1.6815 1.6306 IR Inten -- 48.5213 119.2139 17.8960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.00 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 -0.01 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 0.02 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.01 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 0.01 -0.03 0.00 47 6 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.01 0.00 0.01 0.01 0.00 0.00 -0.02 0.01 -0.03 52 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 53 1 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.02 -0.01 54 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 55 1 -0.04 -0.04 -0.02 -0.04 0.02 0.00 0.01 0.02 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.01 0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.01 0.02 62 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.07 0.02 63 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.05 -0.03 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 65 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.09 -0.02 66 1 -0.02 0.04 0.02 -0.03 0.11 0.07 -0.12 0.46 0.28 67 1 0.00 0.05 0.01 0.01 0.10 0.03 0.04 0.46 0.13 68 1 -0.02 0.05 -0.01 -0.02 0.14 -0.05 -0.12 0.58 -0.20 69 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 70 6 0.00 0.00 -0.01 0.04 -0.02 -0.11 -0.01 0.00 0.03 71 6 -0.01 0.00 0.01 -0.03 0.00 0.03 0.01 0.00 -0.01 72 6 -0.02 -0.03 -0.09 0.01 0.00 0.01 0.00 0.00 0.00 73 6 -0.02 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 74 1 0.03 -0.01 -0.02 -0.02 -0.03 0.01 0.00 0.01 0.00 75 1 -0.04 -0.08 -0.01 0.03 0.00 -0.10 -0.01 0.01 0.03 76 1 -0.43 0.36 0.41 0.03 -0.01 -0.01 0.03 -0.02 -0.03 77 1 0.07 -0.03 -0.02 0.06 0.01 0.03 -0.02 0.00 -0.01 78 1 -0.02 -0.04 0.03 -0.43 -0.32 0.37 0.10 0.07 -0.08 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 -0.01 0.01 0.07 0.00 0.00 -0.02 81 1 0.02 0.01 -0.01 0.47 0.31 -0.39 -0.11 -0.07 0.09 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 0.01 0.00 84 8 0.02 0.01 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 85 1 0.42 -0.22 -0.49 -0.05 0.02 0.07 -0.02 0.02 0.02 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 0.01 0.00 -0.03 0.00 0.00 0.01 211 212 213 A A A Frequencies -- 1495.3341 1513.3813 1513.7352 Red. masses -- 1.2553 1.0483 1.1715 Frc consts -- 1.6538 1.4146 1.5816 IR Inten -- 12.0977 7.6095 8.4867 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 0.00 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 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 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 0.02 -0.01 -0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 9 1 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 -0.08 0.02 20 1 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.13 0.35 -0.07 21 1 0.00 0.00 0.00 -0.02 0.04 0.01 -0.21 0.60 0.19 22 1 0.00 0.00 0.00 -0.02 0.03 -0.03 -0.30 0.38 -0.40 23 6 -0.01 -0.03 -0.02 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 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 29 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 39 6 0.01 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.01 -0.03 -0.05 0.01 -0.01 0.00 0.00 0.00 0.00 41 8 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.02 -0.07 -0.07 0.03 -0.04 0.03 0.00 0.00 0.00 43 1 0.05 0.24 0.45 -0.22 0.21 0.38 0.02 -0.02 -0.03 44 1 -0.04 0.37 0.38 0.15 -0.11 -0.43 -0.01 0.01 0.04 45 1 0.41 0.46 0.24 -0.37 0.51 -0.37 0.03 -0.04 0.03 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 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 0.00 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 -0.02 -0.01 -0.02 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 68 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 0.01 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 0.00 214 215 216 A A A Frequencies -- 1513.9505 1520.9797 1525.9245 Red. masses -- 1.0477 1.0469 1.0558 Frc consts -- 1.4149 1.4270 1.4484 IR Inten -- 3.4669 8.4095 7.6846 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 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 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.05 -0.01 -0.03 20 1 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.10 0.59 0.17 21 1 -0.01 0.03 0.01 0.00 0.00 0.00 -0.18 -0.31 -0.10 22 1 -0.02 0.02 -0.02 0.01 0.00 0.00 -0.50 -0.14 0.44 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.02 0.02 0.04 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 -0.01 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.05 -0.02 0.02 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.67 0.00 0.11 0.01 0.00 0.00 44 1 0.00 0.00 0.00 0.25 0.55 -0.30 0.00 0.01 0.00 45 1 0.00 0.00 0.00 -0.17 -0.20 -0.09 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 -0.01 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 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.35 0.17 0.41 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.05 -0.46 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.58 0.22 -0.23 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 -0.01 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 0.00 217 218 219 A A A Frequencies -- 1529.0948 1543.1457 1701.7568 Red. masses -- 1.0481 1.0536 7.9265 Frc consts -- 1.4439 1.4782 13.5247 IR Inten -- 7.4586 14.3003 67.9985 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 0.14 0.41 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 0.02 0.05 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.29 -0.15 -0.44 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 -0.02 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.06 0.22 8 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.10 0.17 0.49 9 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.02 -0.09 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 -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 0.00 -0.06 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.05 -0.07 17 8 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.01 19 6 0.00 0.00 0.00 -0.03 -0.02 -0.04 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.19 -0.03 0.68 -0.01 0.02 -0.03 21 1 0.00 0.00 0.00 0.63 0.15 0.03 -0.04 0.03 0.01 22 1 0.00 0.00 0.00 -0.25 0.11 -0.06 0.00 0.01 -0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 29 1 -0.01 -0.02 -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 0.02 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.02 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.02 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 0.48 -0.24 0.14 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.14 -0.20 0.68 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.36 0.18 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 -0.01 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 -- 1812.4415 1817.5739 1818.3579 Red. masses -- 11.6659 12.5478 11.4789 Frc consts -- 22.5786 24.4233 22.3619 IR Inten -- 276.2577 237.7671 188.5528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.07 0.01 -0.02 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.01 0.04 0.01 0.03 0.00 0.00 0.00 6 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.03 -0.01 -0.03 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.03 -0.01 -0.08 0.00 0.00 0.00 9 1 -0.04 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 16 6 0.07 -0.04 0.00 0.66 -0.46 -0.05 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 18 8 -0.04 0.03 0.00 -0.43 0.30 0.04 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 0.02 -0.11 0.02 0.00 0.00 0.00 21 1 0.00 -0.01 -0.01 0.05 -0.06 -0.05 0.00 0.00 0.00 22 1 0.01 -0.01 0.01 0.11 -0.07 0.05 0.00 0.00 0.00 23 6 -0.05 -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 -0.01 0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 30 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.06 -0.02 -0.03 33 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.04 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 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 39 6 0.67 0.36 -0.20 -0.07 -0.04 0.02 -0.02 -0.01 0.01 40 8 -0.05 -0.01 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 41 8 -0.42 -0.23 0.13 0.04 0.02 -0.01 0.02 0.01 0.00 42 6 0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 -0.05 -0.16 0.00 0.01 0.02 0.00 0.00 0.01 44 1 0.05 -0.10 -0.12 -0.01 0.01 0.01 0.00 0.00 0.00 45 1 -0.14 -0.17 -0.09 0.01 0.02 0.01 0.01 0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 -0.03 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 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.13 0.08 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 54 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.02 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 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 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 62 6 0.01 -0.01 0.02 0.00 0.00 -0.01 0.25 -0.37 0.64 63 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.06 64 8 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.16 0.23 -0.41 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 66 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.11 0.12 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.13 0.08 68 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 0.22 -0.06 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 -0.01 0.00 0.01 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 0.00 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 0.02 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 0.01 223 224 225 A A A Frequencies -- 1858.9792 3015.9051 3029.6675 Red. masses -- 10.0791 1.0817 1.0844 Frc consts -- 20.5220 5.7967 5.8646 IR Inten -- 268.7345 9.2314 42.4761 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 -0.05 0.03 -0.06 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 -0.02 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.55 -0.43 0.71 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.06 0.04 -0.05 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 0.01 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 0.67 -0.45 0.57 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 -0.07 0.05 -0.06 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.02 0.03 -0.02 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 0.01 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 0.01 0.02 0.02 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 -0.01 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 0.03 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 -0.02 -0.03 -0.01 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.04 0.02 -0.02 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 0.00 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.48 0.56 0.02 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 -0.34 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.22 0.04 0.44 0.00 0.00 0.00 0.00 0.00 0.00 226 227 228 A A A Frequencies -- 3031.8404 3046.2540 3056.9663 Red. masses -- 1.0841 1.0854 1.0842 Frc consts -- 5.8715 5.9344 5.9695 IR Inten -- 26.2776 19.5763 30.6487 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 -0.02 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 26 6 0.00 0.00 0.00 0.00 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 -0.01 0.01 28 1 0.00 0.00 0.00 0.01 0.00 0.01 0.07 -0.05 0.06 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.06 -0.06 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.63 -0.46 0.59 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.07 -0.07 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 0.01 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.01 -0.08 0.03 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.01 0.01 0.01 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 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.01 0.00 -0.07 0.90 -0.34 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.09 -0.13 -0.16 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 55 1 0.00 0.00 -0.01 -0.01 -0.04 0.09 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 0.01 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 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 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 6 -0.07 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.01 0.00 0.01 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 0.81 -0.33 0.43 0.00 0.00 0.00 0.00 0.00 0.00 76 1 -0.09 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 1 -0.10 -0.06 -0.12 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 0.00 229 230 231 A A A Frequencies -- 3064.4748 3065.3710 3068.5067 Red. masses -- 1.0873 1.0857 1.0321 Frc consts -- 6.0159 6.0106 5.7256 IR Inten -- 30.7273 6.4899 27.6892 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 0.01 -0.04 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.42 -0.15 0.12 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.12 -0.46 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.23 0.57 0.43 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 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.02 -0.02 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 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 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 -0.04 -0.05 -0.06 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.02 0.21 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.41 0.56 0.67 0.00 0.01 0.01 0.00 0.00 0.00 54 1 -0.02 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 -0.01 0.02 0.00 0.01 -0.04 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 -0.01 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 0.05 -0.05 0.00 0.00 0.00 74 1 0.00 0.00 0.00 -0.21 0.19 -0.29 0.00 0.00 0.00 75 1 0.00 0.00 0.00 -0.03 0.01 -0.02 0.00 0.00 0.00 76 1 0.01 0.00 0.01 -0.13 0.01 -0.11 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.24 -0.58 0.63 0.00 0.00 0.00 78 1 0.00 0.00 0.00 -0.02 -0.02 -0.03 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 -- 3074.5862 3078.7270 3081.9745 Red. masses -- 1.0875 1.0855 1.0295 Frc consts -- 6.0569 6.0620 5.7617 IR Inten -- 16.2380 28.0545 27.4706 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 0.00 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 -0.03 -0.02 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.55 -0.34 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.56 -0.18 0.20 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 0.04 0.34 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 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 -0.01 0.02 -0.02 0.03 0.00 0.00 0.00 70 6 -0.04 -0.03 -0.06 -0.02 -0.01 -0.02 0.00 0.00 0.00 71 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 72 6 0.02 0.00 0.02 -0.05 0.00 -0.04 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 0.07 -0.07 0.10 -0.29 0.26 -0.39 0.00 0.00 0.01 75 1 0.10 -0.04 0.05 0.12 -0.05 0.07 0.00 0.00 0.00 76 1 -0.26 0.01 -0.22 0.56 -0.02 0.47 0.00 0.00 0.00 77 1 -0.01 -0.03 0.04 0.03 0.06 -0.07 0.00 0.00 0.00 78 1 0.50 0.34 0.69 0.19 0.13 0.25 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 -0.02 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 -- 3083.0868 3084.3827 3087.3106 Red. masses -- 1.0838 1.0857 1.0284 Frc consts -- 6.0695 6.0854 5.7752 IR Inten -- 4.6063 39.7904 25.8409 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 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 44 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.06 -0.01 -0.06 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.68 0.17 0.70 -0.02 0.00 0.02 0.01 0.00 -0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 1 -0.02 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.01 -0.03 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 -0.01 0.04 -0.01 66 1 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.33 -0.31 0.45 67 1 0.01 0.00 0.00 0.01 0.00 0.00 0.58 -0.05 0.10 68 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.12 -0.15 -0.45 69 6 0.00 0.00 0.00 -0.03 0.03 -0.04 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 -0.01 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.01 0.02 -0.03 0.00 0.00 0.00 74 1 -0.01 0.01 -0.01 0.37 -0.34 0.50 -0.01 0.01 -0.01 75 1 0.01 0.00 0.00 0.05 -0.02 0.03 0.00 0.00 0.00 76 1 -0.01 0.00 -0.01 0.42 -0.01 0.35 -0.01 0.00 -0.01 77 1 0.00 0.00 0.00 -0.11 -0.28 0.31 0.00 0.01 -0.01 78 1 0.01 0.00 0.01 0.03 0.02 0.05 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 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 238 239 240 A A A Frequencies -- 3093.3127 3098.3008 3113.1798 Red. masses -- 1.0865 1.0859 1.0866 Frc consts -- 6.1255 6.1420 6.2048 IR Inten -- 1.2975 18.0307 13.7829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.02 -0.01 -0.04 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.04 -0.05 0.01 -0.02 -0.03 0.00 0.00 0.00 7 1 -0.01 0.01 -0.01 0.00 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 0.11 0.83 -0.20 0.07 0.48 -0.11 0.00 -0.02 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 6 0.00 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 -0.01 -0.01 0.02 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.04 -0.04 26 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 27 6 0.02 0.03 -0.02 -0.03 -0.05 0.04 0.00 0.00 0.00 28 1 0.02 -0.01 0.01 -0.03 0.02 -0.02 0.01 -0.01 0.01 29 1 -0.01 0.01 -0.01 0.05 -0.04 0.04 0.62 -0.51 0.49 30 1 0.03 -0.02 0.03 -0.06 0.04 -0.05 0.08 -0.06 0.08 31 1 -0.23 -0.32 0.29 0.40 0.56 -0.51 -0.02 -0.03 0.03 32 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.10 0.17 -0.21 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.03 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 241 242 243 A A A Frequencies -- 3116.5083 3127.7089 3130.0903 Red. masses -- 1.0874 1.0886 1.0872 Frc consts -- 6.2228 6.2744 6.2758 IR Inten -- 17.4192 7.0761 10.3472 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 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 -0.07 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 -0.33 0.52 0.78 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.08 -0.02 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -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 0.00 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 0.03 0.04 -0.06 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.02 0.01 -0.01 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 0.18 -0.16 0.14 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.02 -0.02 0.02 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 -0.32 -0.52 0.63 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.01 0.00 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 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.01 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 0.01 0.00 0.03 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.02 -0.01 -0.02 0.00 0.00 0.00 52 1 0.00 -0.09 0.03 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.00 0.00 54 1 0.00 0.00 0.00 -0.08 0.03 -0.36 0.00 0.00 0.00 55 1 -0.05 -0.36 0.92 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 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.01 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 0.00 244 245 246 A A A Frequencies -- 3134.9094 3153.0395 3159.6469 Red. masses -- 1.0874 1.1037 1.1079 Frc consts -- 6.2965 6.4651 6.5170 IR Inten -- 6.5727 29.3114 15.6668 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 -0.04 -0.03 -0.08 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.28 0.09 -0.11 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.03 -0.19 0.68 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.20 0.48 0.35 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 0.02 -0.02 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 0.05 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.13 -0.22 0.27 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 -0.05 0.07 -0.05 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.59 0.37 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.65 -0.19 0.21 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 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 -0.02 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.06 0.01 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 0.03 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.19 -0.06 0.89 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 -- 3174.5203 3178.3184 3193.7724 Red. masses -- 1.1088 1.1093 1.1075 Frc consts -- 6.5836 6.6025 6.6557 IR Inten -- 5.5509 2.2638 12.1404 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 -0.07 -0.04 0.05 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.76 0.25 -0.22 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 0.13 -0.51 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.05 0.13 0.11 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 0.07 0.01 -0.06 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.25 0.15 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 0.10 -0.11 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.57 0.07 0.68 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 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.37 0.35 -0.51 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.67 -0.06 0.13 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.04 -0.04 -0.10 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 -- 3195.2701 3223.7651 3540.6563 Red. masses -- 1.1088 1.0907 1.0644 Frc consts -- 6.6696 6.6785 7.8621 IR Inten -- 9.1523 0.2061 141.8977 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.08 0.01 0.02 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.97 -0.11 -0.21 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 0.00 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 -0.04 -0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.15 -0.13 0.17 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.42 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.21 0.26 0.80 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 0.01 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 -0.01 -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 0.03 0.05 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 -0.57 -0.78 -0.23 253 254 255 A A A Frequencies -- 3595.5974 3670.1996 3687.3148 Red. masses -- 1.0666 1.0646 1.0656 Frc consts -- 8.1243 8.4491 8.5366 IR Inten -- 316.1987 82.5296 153.0742 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.03 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.81 -0.27 0.51 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 0.01 0.00 0.00 0.01 0.00 0.00 0.01 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 0.02 -0.04 -0.01 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 0.01 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 -0.04 -0.04 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.27 0.65 0.71 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 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 84 8 0.05 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.80 0.08 -0.60 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 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 256 257 258 A A A Frequencies -- 3699.7799 3704.0175 3719.5591 Red. masses -- 1.0648 1.0660 1.0653 Frc consts -- 8.5878 8.6168 8.6838 IR Inten -- 110.9308 138.9784 29.3825 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 0.01 -0.01 0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 -0.03 36 1 -0.04 0.02 -0.02 0.00 0.00 0.00 0.76 -0.50 0.41 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.04 -0.01 0.02 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 -0.06 0.02 0.00 0.00 0.00 0.00 59 1 -0.05 0.02 0.00 0.95 -0.30 0.06 -0.01 0.00 0.00 60 8 0.03 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.48 0.82 0.30 -0.03 0.04 0.02 -0.02 0.04 0.01 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 -0.01 -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 0.00 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 0.01 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 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 259 260 261 A A A Frequencies -- 3729.4704 3742.3519 3743.9222 Red. masses -- 1.0657 1.0666 1.0662 Frc consts -- 8.7332 8.8014 8.8055 IR Inten -- 13.8826 21.8811 39.3539 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 0.00 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 0.01 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.23 0.56 0.79 0.00 0.01 0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.05 -0.02 0.02 0.00 0.00 0.00 15 1 -0.01 0.00 0.01 0.88 0.30 -0.37 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 -0.01 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 0.00 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 -0.01 -0.01 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.05 83 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.51 0.33 0.79 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 ------------------- - 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 0.99930 0.03325 -0.01702 Y -0.03702 0.82147 -0.56904 Z -0.00494 0.56928 0.82213 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00618 0.00110 0.00102 Rotational constants (GHZ): 0.12876 0.02292 0.02124 Zero-point vibrational energy 1843881.2 (Joules/Mol) 440.69819 (Kcal/Mol) Warning -- explicit consideration of 86 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 13.36 17.70 19.99 25.42 34.03 (Kelvin) 35.91 40.02 48.18 57.65 70.73 76.70 80.33 86.19 101.28 106.72 115.85 119.31 131.61 134.74 142.17 159.38 159.71 163.65 169.34 174.00 183.00 193.84 215.30 219.95 235.90 239.15 243.64 248.60 253.37 265.61 283.73 304.80 305.03 312.42 314.08 318.89 325.32 331.60 387.67 398.38 402.39 408.31 414.22 420.27 425.52 431.04 446.25 451.13 458.48 472.01 482.24 490.08 496.42 501.53 530.18 540.50 551.82 554.27 578.37 598.42 617.11 624.21 632.59 645.90 652.57 657.06 661.44 670.37 684.20 703.17 708.57 726.35 727.29 742.73 764.24 779.25 785.93 842.96 851.08 867.37 887.71 893.95 919.24 923.66 932.69 958.65 974.00 983.43 1010.15 1022.75 1058.90 1064.03 1094.94 1107.03 1121.51 1135.90 1162.41 1169.97 1174.14 1188.94 1199.70 1211.44 1226.69 1233.63 1253.98 1271.56 1286.25 1289.44 1311.92 1318.49 1321.31 1345.34 1351.69 1369.83 1374.69 1412.58 1417.12 1437.59 1439.26 1481.14 1491.17 1497.14 1502.01 1508.51 1518.80 1520.34 1526.24 1535.01 1554.76 1567.91 1585.66 1588.19 1595.87 1600.55 1605.99 1609.18 1613.27 1628.91 1631.41 1634.13 1642.68 1651.71 1667.80 1687.43 1690.00 1704.13 1714.75 1714.98 1724.07 1726.55 1747.60 1749.81 1755.65 1758.48 1765.02 1766.38 1790.69 1802.67 1828.59 1834.46 1842.07 1849.37 1859.71 1866.84 1878.45 1886.14 1886.62 1889.40 1907.40 1914.32 1920.96 1924.17 1929.05 1939.92 1948.50 1953.04 1964.64 1966.51 1968.37 1979.30 1980.11 1997.53 2004.35 2012.69 2013.32 2019.60 2020.32 2026.37 2030.25 2036.88 2041.30 2045.42 2056.70 2059.53 2064.63 2073.21 2074.12 2083.91 2090.73 2096.31 2100.53 2109.63 2126.24 2147.05 2148.27 2151.45 2177.42 2177.92 2178.23 2188.35 2195.46 2200.02 2220.24 2448.45 2607.70 2615.08 2616.21 2674.65 4339.21 4359.01 4362.14 4382.87 4398.29 4409.09 4410.38 4414.89 4423.64 4429.60 4434.27 4435.87 4437.73 4441.95 4450.58 4457.76 4479.17 4483.95 4500.07 4503.50 4510.43 4536.51 4546.02 4567.42 4572.89 4595.12 4597.28 4638.27 5094.21 5173.26 5280.59 5305.22 5323.15 5329.25 5351.61 5365.87 5384.40 5386.66 Zero-point correction= 0.702297 (Hartree/Particle) Thermal correction to Energy= 0.753397 Thermal correction to Enthalpy= 0.754342 Thermal correction to Gibbs Free Energy= 0.611488 Sum of electronic and zero-point Energies= -2856.273566 Sum of electronic and thermal Energies= -2856.222466 Sum of electronic and thermal Enthalpies= -2856.221522 Sum of electronic and thermal Free Energies= -2856.364375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 472.764 190.110 300.660 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.709 Rotational 0.889 2.981 39.769 Vibrational 470.987 184.148 215.182 Vibration 1 0.593 1.987 8.158 Vibration 2 0.593 1.987 7.599 Vibration 3 0.593 1.986 7.358 Vibration 4 0.593 1.986 6.880 Vibration 5 0.593 1.985 6.301 Vibration 6 0.593 1.985 6.194 Vibration 7 0.593 1.984 5.980 Vibration 8 0.594 1.983 5.611 Vibration 9 0.594 1.981 5.256 Vibration 10 0.595 1.978 4.851 Vibration 11 0.596 1.976 4.691 Vibration 12 0.596 1.975 4.599 Vibration 13 0.597 1.973 4.460 Vibration 14 0.598 1.968 4.142 Vibration 15 0.599 1.966 4.039 Vibration 16 0.600 1.962 3.878 Vibration 17 0.600 1.961 3.820 Vibration 18 0.602 1.955 3.628 Vibration 19 0.603 1.954 3.582 Vibration 20 0.604 1.950 3.478 Vibration 21 0.607 1.941 3.255 Vibration 22 0.607 1.940 3.251 Vibration 23 0.607 1.938 3.204 Vibration 24 0.608 1.935 3.138 Vibration 25 0.609 1.932 3.085 Vibration 26 0.611 1.926 2.988 Vibration 27 0.613 1.919 2.877 Vibration 28 0.618 1.903 2.677 Vibration 29 0.619 1.899 2.636 Vibration 30 0.623 1.887 2.504 Vibration 31 0.624 1.884 2.478 Vibration 32 0.625 1.880 2.443 Vibration 33 0.626 1.876 2.405 Vibration 34 0.628 1.872 2.369 Vibration 35 0.631 1.861 2.281 Vibration 36 0.637 1.844 2.159 Vibration 37 0.643 1.823 2.028 Vibration 38 0.643 1.823 2.026 Vibration 39 0.646 1.815 1.983 Vibration 40 0.646 1.813 1.973 Vibration 41 0.648 1.808 1.946 Vibration 42 0.650 1.801 1.910 Vibration 43 0.652 1.794 1.875 Vibration 44 0.674 1.729 1.600 Vibration 45 0.678 1.716 1.553 Vibration 46 0.680 1.711 1.536 Vibration 47 0.682 1.704 1.511 Vibration 48 0.685 1.696 1.486 Vibration 49 0.687 1.688 1.462 Vibration 50 0.690 1.682 1.441 Vibration 51 0.692 1.674 1.419 Vibration 52 0.699 1.654 1.361 Vibration 53 0.701 1.648 1.344 Vibration 54 0.705 1.638 1.317 Vibration 55 0.711 1.619 1.270 Vibration 56 0.716 1.605 1.235 Vibration 57 0.720 1.594 1.209 Vibration 58 0.723 1.585 1.189 Vibration 59 0.726 1.578 1.173 Vibration 60 0.741 1.537 1.086 Vibration 61 0.747 1.522 1.057 Vibration 62 0.753 1.505 1.025 Vibration 63 0.754 1.502 1.019 Vibration 64 0.768 1.466 0.955 Vibration 65 0.779 1.436 0.906 Vibration 66 0.790 1.407 0.862 Vibration 67 0.795 1.396 0.846 Vibration 68 0.800 1.384 0.828 Vibration 69 0.808 1.363 0.799 Vibration 70 0.812 1.353 0.785 Vibration 71 0.815 1.346 0.776 Vibration 72 0.818 1.339 0.767 Vibration 73 0.823 1.326 0.749 Vibration 74 0.832 1.304 0.722 Vibration 75 0.845 1.275 0.687 Vibration 76 0.848 1.267 0.677 Vibration 77 0.860 1.239 0.646 Vibration 78 0.861 1.238 0.645 Vibration 79 0.871 1.214 0.619 Vibration 80 0.886 1.181 0.585 Vibration 81 0.897 1.158 0.562 Vibration 82 0.901 1.148 0.552 Vibration 83 0.943 1.062 0.475 Vibration 84 0.949 1.050 0.464 Vibration 85 0.961 1.026 0.445 Vibration 86 0.977 0.996 0.421 Q Log10(Q) Ln(Q) Total Bot 0.543818-281 -281.264547 -647.635553 Total V=0 0.587603D+42 41.769084 96.176870 Vib (Bot) 0.619254-298 -298.208131 -686.649597 Vib (Bot) 1 0.223092D+02 1.348485 3.105001 Vib (Bot) 2 0.168383D+02 1.226298 2.823656 Vib (Bot) 3 0.149147D+02 1.173615 2.702348 Vib (Bot) 4 0.117236D+02 1.069059 2.461600 Vib (Bot) 5 0.875752D+01 0.942381 2.169913 Vib (Bot) 6 0.829717D+01 0.918930 2.115915 Vib (Bot) 7 0.744514D+01 0.871873 2.007561 Vib (Bot) 8 0.618167D+01 0.791106 1.821589 Vib (Bot) 9 0.516377D+01 0.712967 1.641668 Vib (Bot) 10 0.420557D+01 0.623825 1.436411 Vib (Bot) 11 0.387627D+01 0.588415 1.354875 Vib (Bot) 12 0.370053D+01 0.568264 1.308477 Vib (Bot) 13 0.344704D+01 0.537446 1.237516 Vib (Bot) 14 0.292972D+01 0.466827 1.074908 Vib (Bot) 15 0.277891D+01 0.443874 1.022058 Vib (Bot) 16 0.255742D+01 0.407802 0.939000 Vib (Bot) 17 0.248234D+01 0.394862 0.909202 Vib (Bot) 18 0.224705D+01 0.351612 0.809616 Vib (Bot) 19 0.219405D+01 0.341246 0.785748 Vib (Bot) 20 0.207734D+01 0.317508 0.731088 Vib (Bot) 21 0.184855D+01 0.266831 0.614401 Vib (Bot) 22 0.184467D+01 0.265920 0.612303 Vib (Bot) 23 0.179923D+01 0.255086 0.587357 Vib (Bot) 24 0.173721D+01 0.239852 0.552280 Vib (Bot) 25 0.168942D+01 0.227737 0.524385 Vib (Bot) 26 0.160397D+01 0.205196 0.472482 Vib (Bot) 27 0.151134D+01 0.179363 0.412998 Vib (Bot) 28 0.135515D+01 0.131987 0.303911 Vib (Bot) 29 0.132526D+01 0.122302 0.281611 Vib (Bot) 30 0.123149D+01 0.090431 0.208225 Vib (Bot) 31 0.121389D+01 0.084180 0.193832 Vib (Bot) 32 0.119033D+01 0.075666 0.174227 Vib (Bot) 33 0.116526D+01 0.066423 0.152945 Vib (Bot) 34 0.114205D+01 0.057684 0.132821 Vib (Bot) 35 0.108623D+01 0.035922 0.082713 Vib (Bot) 36 0.101220D+01 0.005266 0.012126 Vib (Bot) 37 0.936835D+00 -0.028337 -0.065248 Vib (Bot) 38 0.936093D+00 -0.028681 -0.066040 Vib (Bot) 39 0.912032D+00 -0.039990 -0.092081 Vib (Bot) 40 0.906766D+00 -0.042505 -0.097871 Vib (Bot) 41 0.891843D+00 -0.049712 -0.114466 Vib (Bot) 42 0.872562D+00 -0.059204 -0.136321 Vib (Bot) 43 0.854391D+00 -0.068344 -0.157367 Vib (Bot) 44 0.717470D+00 -0.144196 -0.332023 Vib (Bot) 45 0.695509D+00 -0.157697 -0.363111 Vib (Bot) 46 0.687571D+00 -0.162682 -0.374590 Vib (Bot) 47 0.676117D+00 -0.169978 -0.391389 Vib (Bot) 48 0.665007D+00 -0.177174 -0.407957 Vib (Bot) 49 0.653925D+00 -0.184472 -0.424762 Vib (Bot) 50 0.644549D+00 -0.190744 -0.439204 Vib (Bot) 51 0.634933D+00 -0.197272 -0.454236 Vib (Bot) 52 0.609601D+00 -0.214955 -0.494951 Vib (Bot) 53 0.601822D+00 -0.220532 -0.507794 Vib (Bot) 54 0.590380D+00 -0.228868 -0.526989 Vib (Bot) 55 0.570215D+00 -0.243961 -0.561741 Vib (Bot) 56 0.555675D+00 -0.255179 -0.587571 Vib (Bot) 57 0.544925D+00 -0.263663 -0.607106 Vib (Bot) 58 0.536449D+00 -0.270472 -0.622785 Vib (Bot) 59 0.529768D+00 -0.275914 -0.635315 Vib (Bot) 60 0.494565D+00 -0.305776 -0.704076 Vib (Bot) 61 0.482746D+00 -0.316281 -0.728264 Vib (Bot) 62 0.470252D+00 -0.327670 -0.754487 Vib (Bot) 63 0.467605D+00 -0.330121 -0.760132 Vib (Bot) 64 0.442741D+00 -0.353850 -0.814770 Vib (Bot) 65 0.423482D+00 -0.373165 -0.859245 Vib (Bot) 66 0.406576D+00 -0.390858 -0.899984 Vib (Bot) 67 0.400406D+00 -0.397500 -0.915277 Vib (Bot) 68 0.393283D+00 -0.405294 -0.933225 Vib (Bot) 69 0.382332D+00 -0.417559 -0.961465 Vib (Bot) 70 0.376997D+00 -0.423662 -0.975518 Vib (Bot) 71 0.373466D+00 -0.427749 -0.984928 Vib (Bot) 72 0.370065D+00 -0.431722 -0.994077 Vib (Bot) 73 0.363254D+00 -0.439789 -1.012652 Vib (Bot) 74 0.353036D+00 -0.452181 -1.041185 Vib (Bot) 75 0.339634D+00 -0.468989 -1.079887 Vib (Bot) 76 0.335947D+00 -0.473730 -1.090803 Vib (Bot) 77 0.324155D+00 -0.489247 -1.126533 Vib (Bot) 78 0.323549D+00 -0.490060 -1.128405 Vib (Bot) 79 0.313765D+00 -0.503395 -1.159110 Vib (Bot) 80 0.300759D+00 -0.521782 -1.201446 Vib (Bot) 81 0.292082D+00 -0.534495 -1.230720 Vib (Bot) 82 0.288324D+00 -0.540118 -1.243669 Vib (Bot) 83 0.258554D+00 -0.587448 -1.352650 Vib (Bot) 84 0.254626D+00 -0.594097 -1.367959 Vib (Bot) 85 0.246964D+00 -0.607367 -1.398514 Vib (Bot) 86 0.237774D+00 -0.623835 -1.436433 Vib (V=0) 0.669113D+25 24.825500 57.162826 Vib (V=0) 1 0.228148D+02 1.358218 3.127412 Vib (V=0) 2 0.173457D+02 1.239192 2.853346 Vib (V=0) 3 0.154231D+02 1.188172 2.735866 Vib (V=0) 4 0.122342D+02 1.087576 2.504236 Vib (V=0) 5 0.927178D+01 0.967163 2.226976 Vib (V=0) 6 0.881223D+01 0.945086 2.176140 Vib (V=0) 7 0.796191D+01 0.901017 2.074669 Vib (V=0) 8 0.670186D+01 0.826195 1.902385 Vib (V=0) 9 0.568792D+01 0.754954 1.738345 Vib (V=0) 10 0.473519D+01 0.675338 1.555022 Vib (V=0) 11 0.440839D+01 0.644280 1.483509 Vib (V=0) 12 0.423416D+01 0.626767 1.443185 Vib (V=0) 13 0.398311D+01 0.600223 1.382064 Vib (V=0) 14 0.347208D+01 0.540590 1.244755 Vib (V=0) 15 0.332353D+01 0.521600 1.201028 Vib (V=0) 16 0.310584D+01 0.492179 1.133285 Vib (V=0) 17 0.303220D+01 0.481757 1.109287 Vib (V=0) 18 0.280200D+01 0.447468 1.030334 Vib (V=0) 19 0.275030D+01 0.439380 1.011709 Vib (V=0) 20 0.263667D+01 0.421055 0.969515 Vib (V=0) 21 0.241498D+01 0.382913 0.881690 Vib (V=0) 22 0.241124D+01 0.382240 0.880139 Vib (V=0) 23 0.236741D+01 0.374273 0.861796 Vib (V=0) 24 0.230773D+01 0.363185 0.836265 Vib (V=0) 25 0.226186D+01 0.354465 0.816186 Vib (V=0) 26 0.218010D+01 0.338476 0.779369 Vib (V=0) 27 0.209190D+01 0.320541 0.738074 Vib (V=0) 28 0.194445D+01 0.288796 0.664978 Vib (V=0) 29 0.191645D+01 0.282497 0.650473 Vib (V=0) 30 0.182912D+01 0.262243 0.603836 Vib (V=0) 31 0.181283D+01 0.258358 0.594892 Vib (V=0) 32 0.179108D+01 0.253114 0.582816 Vib (V=0) 33 0.176800D+01 0.247483 0.569851 Vib (V=0) 34 0.174670D+01 0.242219 0.557730 Vib (V=0) 35 0.169578D+01 0.229370 0.528145 Vib (V=0) 36 0.162896D+01 0.211910 0.487941 Vib (V=0) 37 0.156191D+01 0.193657 0.445911 Vib (V=0) 38 0.156126D+01 0.193475 0.445493 Vib (V=0) 39 0.154010D+01 0.187548 0.431845 Vib (V=0) 40 0.153548D+01 0.186245 0.428845 Vib (V=0) 41 0.152244D+01 0.182540 0.420314 Vib (V=0) 42 0.150567D+01 0.177729 0.409236 Vib (V=0) 43 0.148994D+01 0.173169 0.398737 Vib (V=0) 44 0.137451D+01 0.138147 0.318096 Vib (V=0) 45 0.135658D+01 0.132446 0.304968 Vib (V=0) 46 0.135015D+01 0.130382 0.300215 Vib (V=0) 47 0.134091D+01 0.127401 0.293351 Vib (V=0) 48 0.133201D+01 0.124506 0.286686 Vib (V=0) 49 0.132318D+01 0.121618 0.280035 Vib (V=0) 50 0.131575D+01 0.119173 0.274405 Vib (V=0) 51 0.130817D+01 0.116664 0.268630 Vib (V=0) 52 0.128842D+01 0.110059 0.253420 Vib (V=0) 53 0.128243D+01 0.108032 0.248753 Vib (V=0) 54 0.127366D+01 0.105053 0.241894 Vib (V=0) 55 0.125838D+01 0.099813 0.229828 Vib (V=0) 56 0.124751D+01 0.096045 0.221152 Vib (V=0) 57 0.123956D+01 0.093266 0.214754 Vib (V=0) 58 0.123333D+01 0.091080 0.209720 Vib (V=0) 59 0.122846D+01 0.089361 0.205762 Vib (V=0) 60 0.120327D+01 0.080365 0.185046 Vib (V=0) 61 0.119501D+01 0.077373 0.178158 Vib (V=0) 62 0.118639D+01 0.074229 0.170918 Vib (V=0) 63 0.118458D+01 0.073566 0.169391 Vib (V=0) 64 0.116785D+01 0.067386 0.155162 Vib (V=0) 65 0.115524D+01 0.062671 0.144306 Vib (V=0) 66 0.114444D+01 0.058593 0.134916 Vib (V=0) 67 0.114057D+01 0.057120 0.131525 Vib (V=0) 68 0.113614D+01 0.055431 0.127635 Vib (V=0) 69 0.112943D+01 0.052858 0.121710 Vib (V=0) 70 0.112620D+01 0.051616 0.118849 Vib (V=0) 71 0.112408D+01 0.050798 0.116966 Vib (V=0) 72 0.112205D+01 0.050013 0.115159 Vib (V=0) 73 0.111802D+01 0.048451 0.111563 Vib (V=0) 74 0.111207D+01 0.046134 0.106227 Vib (V=0) 75 0.110444D+01 0.043143 0.099341 Vib (V=0) 76 0.110238D+01 0.042331 0.097470 Vib (V=0) 77 0.109588D+01 0.039764 0.091560 Vib (V=0) 78 0.109555D+01 0.039634 0.091260 Vib (V=0) 79 0.109030D+01 0.037544 0.086449 Vib (V=0) 80 0.108349D+01 0.034823 0.080184 Vib (V=0) 81 0.107906D+01 0.033046 0.076091 Vib (V=0) 82 0.107718D+01 0.032286 0.074342 Vib (V=0) 83 0.106289D+01 0.026490 0.060996 Vib (V=0) 84 0.106110D+01 0.025757 0.059307 Vib (V=0) 85 0.105767D+01 0.024348 0.056064 Vib (V=0) 86 0.105366D+01 0.022699 0.052267 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.801155D+09 8.903717 20.501565 Rotational 0.109614D+09 8.039868 18.512480 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004554 -0.000000091 0.000004148 2 6 -0.000006249 -0.000000481 0.000004918 3 6 0.000002287 -0.000001450 -0.000001824 4 6 -0.000001570 0.000002331 -0.000003494 5 6 0.000001797 0.000001245 -0.000000035 6 1 0.000000047 0.000000934 0.000000487 7 1 0.000001411 0.000000272 0.000000592 8 1 0.000000165 0.000000357 0.000000174 9 1 -0.000000200 0.000001219 -0.000001008 10 8 0.000002458 0.000000984 -0.000009234 11 8 0.000007770 0.000000887 -0.000000928 12 8 -0.000003443 0.000001696 -0.000000738 13 1 0.000002791 0.000001148 0.000000340 14 8 0.000000524 -0.000000987 0.000003084 15 1 -0.000001249 0.000001058 -0.000001825 16 6 0.000001895 0.000003965 -0.000000503 17 8 -0.000007220 -0.000002379 0.000001381 18 8 0.000000377 0.000000612 -0.000002834 19 6 0.000005392 0.000001319 -0.000002701 20 1 -0.000000782 -0.000000888 0.000002177 21 1 0.000001093 0.000000802 -0.000000720 22 1 -0.000001574 0.000000675 0.000002575 23 6 -0.000005023 -0.000006962 0.000006784 24 6 -0.000005976 0.000008178 -0.000004658 25 6 0.000007305 -0.000001551 0.000002378 26 6 0.000001978 0.000002166 -0.000000935 27 6 -0.000001108 -0.000001733 -0.000000363 28 1 -0.000000755 0.000000636 -0.000000559 29 1 0.000000512 -0.000000431 0.000001097 30 1 -0.000000778 0.000000105 -0.000000810 31 1 0.000000134 0.000001031 -0.000000803 32 1 -0.000001346 -0.000001478 0.000000463 33 8 0.000005312 0.000005016 -0.000002514 34 8 0.000005385 -0.000006047 0.000000640 35 8 -0.000003209 -0.000002390 -0.000003248 36 1 -0.000001027 0.000000171 -0.000000857 37 8 0.000001779 0.000002979 0.000000571 38 1 -0.000000541 -0.000001045 0.000000146 39 6 -0.000002479 0.000001042 -0.000005500 40 8 -0.000000054 0.000000549 0.000000109 41 8 0.000001836 0.000000966 0.000003606 42 6 0.000000606 -0.000000128 0.000001118 43 1 -0.000000760 0.000000756 -0.000000495 44 1 0.000000530 -0.000000095 -0.000000185 45 1 -0.000000804 -0.000000220 0.000000612 46 6 -0.000004294 0.000002526 -0.000003060 47 6 -0.000005592 -0.000005767 -0.000004763 48 6 0.000004337 0.000000663 0.000003401 49 6 -0.000001710 -0.000006613 0.000002360 50 6 -0.000003961 0.000007821 0.000000075 51 1 0.000001116 -0.000001407 0.000001713 52 1 -0.000001819 0.000000961 0.000000106 53 1 0.000000667 0.000001477 0.000000294 54 1 0.000000232 0.000000091 0.000000166 55 1 -0.000001107 -0.000000859 -0.000001025 56 8 0.000004388 -0.000000512 -0.000000041 57 8 -0.000001516 0.000006721 0.000001500 58 8 0.000004890 0.000000522 0.000000538 59 1 -0.000002301 -0.000001375 -0.000000970 60 8 0.000000189 -0.000001025 0.000001736 61 1 -0.000002658 0.000002907 0.000000532 62 6 -0.000002307 -0.000005513 0.000007477 63 8 0.000003727 -0.000002632 -0.000001979 64 8 0.000001924 0.000000480 -0.000003980 65 6 0.000003082 0.000004488 0.000002327 66 1 -0.000001819 -0.000000552 -0.000000173 67 1 0.000000227 -0.000000500 -0.000001058 68 1 -0.000000944 -0.000001109 -0.000000908 69 6 -0.000000164 -0.000001336 -0.000006048 70 6 0.000003279 0.000001571 -0.000010849 71 6 0.000001276 0.000008093 0.000006801 72 6 -0.000005718 -0.000001556 0.000008329 73 6 0.000004775 -0.000010565 0.000001677 74 1 -0.000001614 -0.000000374 0.000000718 75 1 0.000002848 -0.000000705 0.000000471 76 1 -0.000000997 0.000000518 -0.000001821 77 1 -0.000000103 0.000000686 -0.000000853 78 1 -0.000001265 0.000000079 0.000002725 79 8 0.000002377 -0.000004763 0.000005216 80 8 -0.000002004 -0.000005313 -0.000000375 81 1 -0.000000640 0.000004805 0.000004283 82 8 -0.000004373 -0.000001570 -0.000002029 83 1 0.000004143 -0.000002975 -0.000004954 84 8 0.000000431 -0.000001489 -0.000004827 85 1 0.000001344 -0.000000556 0.000000879 86 6 0.000005086 0.000001043 0.000001224 87 8 -0.000003467 -0.000000876 0.000002195 88 8 -0.000002244 0.000000863 0.000001405 89 1 -0.000000405 -0.000001120 0.000000941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010849 RMS 0.000003048 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Sat Mar 29 22:22:52 2014, MaxMem= 1048576000 cpu: 3.4 (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 0.000008570 RMS 0.000001853 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 --- 0.00113 0.00129 0.00159 0.00175 0.00192 Eigenvalues --- 0.00202 0.00213 0.00237 0.00293 0.00345 Eigenvalues --- 0.00380 0.00404 0.00447 0.00478 0.00523 Eigenvalues --- 0.00591 0.00605 0.00619 0.00646 0.00720 Eigenvalues --- 0.00746 0.00860 0.00898 0.00944 0.00998 Eigenvalues --- 0.01081 0.01213 0.01360 0.01380 0.01458 Eigenvalues --- 0.01584 0.01698 0.01762 0.02210 0.02266 Eigenvalues --- 0.02337 0.02663 0.02800 0.02838 0.02978 Eigenvalues --- 0.03280 0.03581 0.03674 0.03731 0.03763 Eigenvalues --- 0.03882 0.04085 0.04103 0.04561 0.04583 Eigenvalues --- 0.04600 0.04698 0.04791 0.04964 0.04980 Eigenvalues --- 0.05050 0.05088 0.05139 0.05213 0.05275 Eigenvalues --- 0.05321 0.05497 0.05559 0.05592 0.05615 Eigenvalues --- 0.05725 0.05856 0.05997 0.06063 0.06153 Eigenvalues --- 0.06221 0.06235 0.06278 0.06301 0.06429 Eigenvalues --- 0.06502 0.06630 0.06637 0.06812 0.07009 Eigenvalues --- 0.07026 0.07080 0.07175 0.07196 0.07229 Eigenvalues --- 0.07343 0.07390 0.07515 0.07776 0.07981 Eigenvalues --- 0.08236 0.08373 0.08435 0.08594 0.08617 Eigenvalues --- 0.08830 0.08854 0.08871 0.09094 0.09182 Eigenvalues --- 0.09397 0.09525 0.09916 0.10246 0.10698 Eigenvalues --- 0.11279 0.11533 0.11614 0.11973 0.12438 Eigenvalues --- 0.12819 0.12851 0.12947 0.13085 0.13186 Eigenvalues --- 0.13201 0.15615 0.15805 0.15902 0.15966 Eigenvalues --- 0.16534 0.16597 0.16731 0.16975 0.17224 Eigenvalues --- 0.17338 0.17573 0.17791 0.18178 0.18332 Eigenvalues --- 0.18575 0.18630 0.18866 0.18989 0.19039 Eigenvalues --- 0.19063 0.19137 0.19175 0.19262 0.19328 Eigenvalues --- 0.19392 0.19420 0.19562 0.19603 0.19679 Eigenvalues --- 0.19939 0.20043 0.20267 0.20309 0.20508 Eigenvalues --- 0.20744 0.20992 0.21122 0.21249 0.21630 Eigenvalues --- 0.21721 0.22204 0.22312 0.22454 0.22840 Eigenvalues --- 0.23086 0.23336 0.23523 0.23672 0.23895 Eigenvalues --- 0.24079 0.24229 0.24283 0.24386 0.24983 Eigenvalues --- 0.25072 0.25253 0.25299 0.25374 0.25576 Eigenvalues --- 0.26591 0.26852 0.27564 0.27731 0.28832 Eigenvalues --- 0.29202 0.30053 0.30191 0.30623 0.30894 Eigenvalues --- 0.31149 0.31629 0.31805 0.31893 0.31976 Eigenvalues --- 0.32379 0.32768 0.32840 0.32852 0.32897 Eigenvalues --- 0.32949 0.33367 0.33403 0.33480 0.33716 Eigenvalues --- 0.33821 0.33965 0.33989 0.34116 0.34285 Eigenvalues --- 0.34358 0.34389 0.34442 0.34503 0.34683 Eigenvalues --- 0.34711 0.34729 0.34774 0.34921 0.34968 Eigenvalues --- 0.35213 0.35244 0.36015 0.36147 0.36443 Eigenvalues --- 0.36504 0.36548 0.36886 0.36905 0.37104 Eigenvalues --- 0.37333 0.37970 0.38259 0.38297 0.38448 Eigenvalues --- 0.38795 0.39360 0.39841 0.39956 0.40016 Eigenvalues --- 0.40833 0.41404 0.41803 0.42073 0.42418 Eigenvalues --- 0.45321 0.46754 0.47376 0.47686 0.48662 Eigenvalues --- 0.49047 0.49536 0.49673 0.49777 0.49976 Eigenvalues --- 0.50157 0.50393 0.50459 0.50588 0.56122 Eigenvalues --- 0.56721 0.63230 0.87234 0.88021 0.88793 Eigenvalues --- 0.88907 Angle between quadratic step and forces= 77.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043494 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.27D-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 2.53828 0.00000 0.00000 -0.00002 -0.00002 2.53826 R2 2.59106 0.00001 0.00000 0.00006 0.00006 2.59112 R3 2.85342 0.00000 0.00000 -0.00001 -0.00001 2.85341 R4 2.89077 0.00000 0.00000 -0.00002 -0.00002 2.89075 R5 2.07020 0.00000 0.00000 0.00000 0.00000 2.07020 R6 2.77180 0.00000 0.00000 -0.00003 -0.00003 2.77177 R7 2.60960 0.00001 0.00000 0.00003 0.00003 2.60963 R8 2.90752 0.00000 0.00000 0.00001 0.00001 2.90754 R9 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R10 2.66996 0.00000 0.00000 0.00000 0.00000 2.66997 R11 2.84486 0.00000 0.00000 0.00000 0.00000 2.84487 R12 2.07783 0.00000 0.00000 -0.00001 -0.00001 2.07783 R13 2.70867 0.00000 0.00000 0.00000 0.00000 2.70868 R14 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R15 2.71791 0.00000 0.00000 0.00000 0.00000 2.71791 R16 1.83540 0.00000 0.00000 0.00000 0.00000 1.83540 R17 1.83338 0.00000 0.00000 0.00000 0.00000 1.83338 R18 2.54211 0.00000 0.00000 0.00000 0.00000 2.54212 R19 2.28727 0.00000 0.00000 0.00000 0.00000 2.28728 R20 2.72343 0.00000 0.00000 0.00000 0.00000 2.72343 R21 2.06172 0.00000 0.00000 -0.00001 -0.00001 2.06171 R22 2.06317 0.00000 0.00000 0.00000 0.00000 2.06317 R23 2.06775 0.00000 0.00000 0.00000 0.00000 2.06775 R24 2.89384 0.00000 0.00000 0.00000 0.00000 2.89384 R25 2.08210 0.00000 0.00000 -0.00001 -0.00001 2.08210 R26 2.69641 0.00001 0.00000 0.00003 0.00003 2.69643 R27 2.88558 0.00000 0.00000 -0.00001 -0.00001 2.88558 R28 2.91392 0.00000 0.00000 -0.00002 -0.00002 2.91390 R29 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R30 2.65477 0.00000 0.00000 -0.00001 -0.00001 2.65477 R31 2.70445 0.00000 0.00000 0.00002 0.00002 2.70447 R32 2.91761 0.00000 0.00000 -0.00001 -0.00001 2.91760 R33 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R34 2.67444 -0.00001 0.00000 -0.00002 -0.00002 2.67442 R35 2.90729 0.00000 0.00000 0.00000 0.00000 2.90729 R36 2.07460 0.00000 0.00000 0.00000 0.00000 2.07459 R37 2.66659 0.00000 0.00000 0.00001 0.00001 2.66660 R38 2.06840 0.00000 0.00000 -0.00001 -0.00001 2.06839 R39 2.71879 0.00000 0.00000 -0.00002 -0.00002 2.71877 R40 1.83722 0.00000 0.00000 0.00000 0.00000 1.83722 R41 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R42 2.52365 0.00000 0.00000 -0.00001 -0.00001 2.52364 R43 2.29433 0.00000 0.00000 0.00000 0.00000 2.29434 R44 2.72430 0.00000 0.00000 0.00000 0.00000 2.72430 R45 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R46 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R47 2.05897 0.00000 0.00000 0.00000 0.00000 2.05897 R48 2.90868 0.00000 0.00000 -0.00001 -0.00001 2.90867 R49 2.07079 0.00000 0.00000 0.00000 0.00000 2.07079 R50 2.70040 0.00000 0.00000 0.00001 0.00001 2.70040 R51 2.87522 0.00000 0.00000 -0.00002 -0.00002 2.87520 R52 2.93359 -0.00001 0.00000 -0.00001 -0.00001 2.93359 R53 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R54 2.69578 0.00000 0.00000 -0.00001 -0.00001 2.69577 R55 2.66015 0.00000 0.00000 0.00001 0.00001 2.66016 R56 2.89593 0.00000 0.00000 0.00001 0.00001 2.89595 R57 2.07527 0.00000 0.00000 0.00000 0.00000 2.07527 R58 2.67174 0.00000 0.00000 -0.00001 -0.00001 2.67173 R59 2.95646 0.00000 0.00000 0.00002 0.00002 2.95647 R60 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R61 2.68939 0.00000 0.00000 0.00001 0.00001 2.68940 R62 2.06228 0.00000 0.00000 0.00000 0.00000 2.06228 R63 2.69856 0.00000 0.00000 -0.00002 -0.00002 2.69854 R64 1.84032 0.00000 0.00000 0.00001 0.00001 1.84033 R65 1.83812 0.00000 0.00000 0.00001 0.00001 1.83813 R66 2.53055 0.00000 0.00000 0.00000 0.00000 2.53055 R67 2.29116 0.00000 0.00000 0.00001 0.00001 2.29117 R68 2.73814 0.00000 0.00000 0.00001 0.00001 2.73815 R69 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R70 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R71 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R72 2.92557 0.00000 0.00000 0.00000 0.00000 2.92557 R73 2.07139 0.00000 0.00000 0.00000 0.00000 2.07139 R74 2.70381 0.00000 0.00000 -0.00001 -0.00001 2.70380 R75 2.92283 -0.00001 0.00000 -0.00001 -0.00001 2.92281 R76 2.91568 0.00000 0.00000 0.00002 0.00002 2.91570 R77 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 R78 2.75586 0.00001 0.00000 0.00003 0.00003 2.75590 R79 2.59405 0.00000 0.00000 -0.00002 -0.00002 2.59403 R80 2.90823 0.00000 0.00000 0.00003 0.00003 2.90826 R81 2.07732 0.00000 0.00000 -0.00001 -0.00001 2.07731 R82 2.68894 -0.00001 0.00000 -0.00002 -0.00002 2.68892 R83 2.90252 0.00000 0.00000 0.00001 0.00001 2.90253 R84 2.07136 0.00000 0.00000 -0.00001 -0.00001 2.07136 R85 2.67334 0.00000 0.00000 -0.00001 -0.00001 2.67333 R86 2.07161 0.00000 0.00000 -0.00001 -0.00001 2.07161 R87 1.84390 0.00001 0.00000 0.00002 0.00002 1.84392 R88 1.83474 -0.00001 0.00000 -0.00002 -0.00002 1.83472 R89 1.85072 0.00000 0.00000 0.00000 0.00000 1.85072 R90 2.53139 0.00000 0.00000 -0.00002 -0.00002 2.53136 R91 2.28612 0.00000 0.00000 0.00001 0.00001 2.28614 R92 1.85865 0.00000 0.00000 0.00000 0.00000 1.85865 A1 2.15963 0.00000 0.00000 -0.00005 -0.00005 2.15958 A2 2.10604 -0.00001 0.00000 -0.00002 -0.00002 2.10602 A3 2.01592 0.00001 0.00000 0.00007 0.00007 2.01598 A4 1.92431 0.00000 0.00000 0.00001 0.00001 1.92432 A5 1.90737 0.00000 0.00000 -0.00005 -0.00005 1.90732 A6 1.92487 0.00000 0.00000 0.00001 0.00001 1.92488 A7 1.87670 0.00000 0.00000 0.00003 0.00003 1.87673 A8 1.96357 0.00000 0.00000 0.00000 0.00000 1.96357 A9 1.86480 0.00000 0.00000 -0.00001 -0.00001 1.86479 A10 1.89116 0.00000 0.00000 -0.00002 -0.00002 1.89115 A11 1.88893 0.00000 0.00000 0.00004 0.00004 1.88897 A12 1.96413 0.00000 0.00000 -0.00001 -0.00001 1.96412 A13 1.90133 0.00000 0.00000 -0.00002 -0.00002 1.90131 A14 1.95272 0.00000 0.00000 -0.00002 -0.00002 1.95270 A15 1.86370 0.00000 0.00000 0.00003 0.00003 1.86373 A16 1.92037 0.00000 0.00000 0.00004 0.00004 1.92040 A17 1.87543 0.00000 0.00000 -0.00002 -0.00002 1.87542 A18 1.85818 0.00000 0.00000 -0.00001 -0.00001 1.85817 A19 1.91396 0.00000 0.00000 0.00001 0.00001 1.91397 A20 1.96545 0.00000 0.00000 -0.00004 -0.00004 1.96541 A21 1.92769 0.00000 0.00000 0.00002 0.00002 1.92772 A22 2.12983 0.00000 0.00000 0.00003 0.00003 2.12985 A23 2.05433 0.00000 0.00000 -0.00001 -0.00001 2.05433 A24 2.09876 0.00000 0.00000 -0.00002 -0.00002 2.09874 A25 2.02301 0.00000 0.00000 -0.00006 -0.00006 2.02295 A26 2.05989 0.00000 0.00000 -0.00002 -0.00002 2.05988 A27 1.88661 0.00000 0.00000 0.00000 0.00000 1.88661 A28 1.88741 0.00000 0.00000 0.00000 0.00000 1.88741 A29 2.08969 0.00001 0.00000 0.00005 0.00005 2.08974 A30 2.10017 -0.00001 0.00000 -0.00003 -0.00003 2.10014 A31 2.09326 0.00000 0.00000 -0.00002 -0.00002 2.09324 A32 2.15164 0.00001 0.00000 0.00003 0.00003 2.15167 A33 1.93095 0.00000 0.00000 0.00005 0.00005 1.93100 A34 1.83192 0.00000 0.00000 -0.00002 -0.00002 1.83190 A35 1.94344 0.00000 0.00000 -0.00001 -0.00001 1.94342 A36 1.92423 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FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 17 hours 14 minutes 35.8 seconds. File lengths (MBytes): RWF= 7082 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 29 22:22:52 2014.